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 1wq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVRPFLDVYQ RSAcQTRETL VSILQEHPDE ISDIFRPSCV AVLRcSGCcT DATA SEQUENCE DESMKcTPVG KHTADIQIMR MNPRTHSSKM EVMKFMEHTA cEcRPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 V N 2.309 122.235 119.914 0.020 0.000 2.686 2 V HA 0.267 4.388 4.120 0.001 0.000 0.295 2 V C 0.659 176.770 176.094 0.029 0.000 1.055 2 V CA -0.272 62.044 62.300 0.026 0.000 1.050 2 V CB 1.016 32.857 31.823 0.031 0.000 0.984 2 V HN 0.654 nan 8.190 nan 0.000 0.482 3 R N 6.863 127.381 120.500 0.030 0.000 2.248 3 R HA 0.315 4.656 4.340 0.001 0.000 0.328 3 R C -2.230 174.099 176.300 0.048 0.000 1.067 3 R CA -1.242 54.875 56.100 0.028 0.000 0.924 3 R CB 0.586 30.895 30.300 0.015 0.000 1.013 3 R HN 0.576 nan 8.270 nan 0.000 0.454 4 P HA -0.066 nan 4.420 nan 0.000 0.271 4 P C 0.279 177.651 177.300 0.120 0.000 1.216 4 P CA -0.171 62.985 63.100 0.093 0.000 0.776 4 P CB 0.539 32.285 31.700 0.077 0.000 0.881 5 F N 3.788 123.758 119.950 0.034 0.000 2.032 5 F HA -0.312 4.215 4.527 0.001 0.000 0.297 5 F C 2.151 177.999 175.800 0.079 0.000 1.125 5 F CA 2.154 60.183 58.000 0.049 0.000 1.202 5 F CB -1.005 38.016 39.000 0.035 0.000 0.958 5 F HN 0.239 nan 8.300 nan 0.000 0.491 6 L N -1.136 120.168 121.223 0.136 0.000 2.089 6 L HA -0.223 4.117 4.340 0.001 0.000 0.213 6 L C 2.046 178.901 176.870 -0.024 0.000 1.079 6 L CA 2.120 56.994 54.840 0.056 0.000 0.758 6 L CB -1.505 40.633 42.059 0.133 0.000 0.891 6 L HN 0.246 nan 8.230 nan 0.000 0.433 7 D N 0.391 120.775 120.400 -0.026 0.000 2.149 7 D HA -0.108 4.532 4.640 0.001 0.000 0.201 7 D C 2.120 178.362 176.300 -0.097 0.000 0.972 7 D CA 0.914 54.890 54.000 -0.041 0.000 0.835 7 D CB 0.167 40.958 40.800 -0.016 0.000 0.966 7 D HN 0.114 nan 8.370 nan 0.000 0.476 8 V N 0.191 120.022 119.914 -0.138 0.000 2.295 8 V HA -0.234 3.886 4.120 0.001 0.000 0.246 8 V C 2.103 178.055 176.094 -0.237 0.000 1.049 8 V CA 1.760 63.958 62.300 -0.170 0.000 1.024 8 V CB -0.845 30.879 31.823 -0.165 0.000 0.648 8 V HN 0.324 nan 8.190 nan 0.000 0.447 9 Y N 0.641 120.667 120.300 -0.456 0.000 2.145 9 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 9 Y C 2.786 178.572 175.900 -0.189 0.000 1.145 9 Y CA 2.087 59.961 58.100 -0.376 0.000 1.148 9 Y CB -0.438 37.736 38.460 -0.477 0.000 0.981 9 Y HN 0.162 nan 8.280 nan 0.000 0.507 10 Q N 0.470 120.113 119.800 -0.262 0.000 2.112 10 Q HA -0.229 4.111 4.340 0.001 0.000 0.206 10 Q C 2.063 177.900 176.000 -0.271 0.000 0.987 10 Q CA 1.817 57.479 55.803 -0.235 0.000 0.858 10 Q CB -0.082 28.606 28.738 -0.083 0.000 0.905 10 Q HN 0.446 nan 8.270 nan 0.000 0.420 11 R N -0.420 119.946 120.500 -0.225 0.000 2.127 11 R HA 0.011 4.352 4.340 0.001 0.000 0.217 11 R C 2.359 178.539 176.300 -0.201 0.000 1.074 11 R CA 1.168 57.164 56.100 -0.174 0.000 0.991 11 R CB -0.521 29.709 30.300 -0.117 0.000 0.895 11 R HN 0.339 nan 8.270 nan 0.000 0.450 12 S N 0.618 116.161 115.700 -0.260 0.000 2.489 12 S HA 0.131 4.601 4.470 0.001 0.000 0.228 12 S C 1.129 175.569 174.600 -0.267 0.000 0.995 12 S CA 0.204 58.273 58.200 -0.220 0.000 0.934 12 S CB -0.038 63.055 63.200 -0.178 0.000 0.771 12 S HN 0.252 nan 8.310 nan 0.000 0.522 13 A N 1.277 123.822 122.820 -0.459 0.000 2.483 13 A HA 0.363 4.683 4.320 0.001 0.000 0.238 13 A C 0.705 178.178 177.584 -0.184 0.000 1.070 13 A CA -0.110 51.684 52.037 -0.406 0.000 0.770 13 A CB -0.464 18.166 19.000 -0.617 0.000 1.008 13 A HN 0.775 nan 8.150 nan 0.000 0.497 14 c N 3.418 121.959 118.600 -0.098 0.000 2.592 14 c HA 0.475 5.045 4.570 0.001 0.000 0.408 14 c C 0.249 174.313 174.090 -0.044 0.000 1.436 14 c CA 0.635 56.936 56.329 -0.047 0.000 1.595 14 c CB -1.985 40.516 42.510 -0.015 0.000 2.487 14 c HN 0.971 nan 8.230 nan 0.000 0.610 15 Q N 3.752 123.534 119.800 -0.030 0.000 2.874 15 Q HA 0.434 4.774 4.340 0.001 0.000 0.303 15 Q C -0.927 175.079 176.000 0.010 0.000 0.876 15 Q CA -0.650 55.143 55.803 -0.016 0.000 0.765 15 Q CB 0.696 29.410 28.738 -0.040 0.000 1.478 15 Q HN 0.632 nan 8.270 nan 0.000 0.434 16 T N -0.389 114.182 114.554 0.029 0.000 2.869 16 T HA 0.657 5.007 4.350 0.001 0.000 0.295 16 T C -0.114 174.597 174.700 0.017 0.000 0.987 16 T CA -0.466 61.665 62.100 0.052 0.000 1.109 16 T CB 0.646 69.563 68.868 0.082 0.000 0.932 16 T HN 0.804 nan 8.240 nan 0.000 0.518 17 R N 1.075 121.577 120.500 0.004 0.000 2.764 17 R HA 0.460 4.800 4.340 0.001 0.000 0.270 17 R C -0.935 175.347 176.300 -0.029 0.000 1.014 17 R CA -1.072 55.019 56.100 -0.016 0.000 0.904 17 R CB 1.200 31.485 30.300 -0.026 0.000 1.236 17 R HN 0.711 nan 8.270 nan 0.000 0.466 18 E N 1.499 121.679 120.200 -0.034 0.000 2.585 18 E HA 0.038 4.388 4.350 0.001 0.000 0.252 18 E C -1.020 175.548 176.600 -0.054 0.000 0.981 18 E CA 0.619 56.991 56.400 -0.046 0.000 0.943 18 E CB 0.608 30.283 29.700 -0.042 0.000 0.923 18 E HN 0.519 nan 8.360 nan 0.000 0.486 19 T N 5.350 119.861 114.554 -0.071 0.000 2.921 19 T HA 0.320 4.670 4.350 0.001 0.000 0.297 19 T C -0.319 174.328 174.700 -0.087 0.000 1.013 19 T CA -0.697 61.359 62.100 -0.073 0.000 0.990 19 T CB 0.741 69.560 68.868 -0.082 0.000 1.023 19 T HN 0.392 nan 8.240 nan 0.000 0.447 20 L N 3.499 124.678 121.223 -0.073 0.000 2.331 20 L HA 0.686 5.027 4.340 0.001 0.000 0.278 20 L C 0.062 176.888 176.870 -0.073 0.000 1.106 20 L CA -0.789 54.005 54.840 -0.078 0.000 0.824 20 L CB 0.843 42.867 42.059 -0.057 0.000 1.142 20 L HN 0.481 nan 8.230 nan 0.000 0.443 21 V N 0.153 120.014 119.914 -0.088 0.000 2.709 21 V HA 0.618 4.739 4.120 0.001 0.000 0.308 21 V C 0.049 176.122 176.094 -0.035 0.000 1.062 21 V CA -0.744 61.523 62.300 -0.054 0.000 0.901 21 V CB 1.597 33.393 31.823 -0.045 0.000 1.003 21 V HN 0.781 nan 8.190 nan 0.000 0.425 22 S N 3.322 119.022 115.700 0.001 0.000 2.592 22 S HA 0.482 4.953 4.470 0.001 0.000 0.271 22 S C 0.799 175.444 174.600 0.076 0.000 1.326 22 S CA -0.403 57.811 58.200 0.024 0.000 1.024 22 S CB 1.146 64.363 63.200 0.028 0.000 0.921 22 S HN 0.700 nan 8.310 nan 0.000 0.527 23 I N 1.583 122.203 120.570 0.083 0.000 2.361 23 I HA -0.113 4.057 4.170 0.001 0.000 0.251 23 I C 2.225 178.381 176.117 0.066 0.000 1.133 23 I CA 1.150 62.518 61.300 0.114 0.000 1.413 23 I CB -0.502 37.401 38.000 -0.161 0.000 1.073 23 I HN 0.704 nan 8.210 nan 0.000 0.424 24 L N 0.121 121.376 121.223 0.053 0.000 2.093 24 L HA -0.234 4.107 4.340 0.001 0.000 0.208 24 L C 2.651 179.540 176.870 0.032 0.000 1.085 24 L CA 1.379 56.251 54.840 0.054 0.000 0.755 24 L CB -0.546 41.551 42.059 0.065 0.000 0.904 24 L HN 0.455 nan 8.230 nan 0.000 0.435 25 Q N -1.069 118.747 119.800 0.025 0.000 2.245 25 Q HA -0.144 4.197 4.340 0.001 0.000 0.201 25 Q C 1.402 177.379 176.000 -0.037 0.000 0.955 25 Q CA 0.831 56.634 55.803 -0.001 0.000 0.870 25 Q CB -0.110 28.629 28.738 0.000 0.000 0.945 25 Q HN 0.400 nan 8.270 nan 0.000 0.461 26 E N 0.465 120.645 120.200 -0.033 0.000 2.318 26 E HA 0.030 4.380 4.350 0.001 0.000 0.193 26 E C 0.160 176.443 176.600 -0.529 0.000 0.998 26 E CA 0.548 56.837 56.400 -0.186 0.000 0.859 26 E CB 0.457 30.155 29.700 -0.002 0.000 0.812 26 E HN 0.468 nan 8.360 nan 0.000 0.492 27 H N -0.428 118.580 119.070 -0.105 0.000 2.490 27 H HA 0.201 4.757 4.556 0.000 0.000 0.230 27 H C -1.967 173.318 175.328 -0.070 0.000 1.417 27 H CA -1.491 54.477 56.048 -0.132 0.000 1.449 27 H CB 1.338 30.963 29.762 -0.228 0.000 1.649 27 H HN -0.066 nan 8.280 nan 0.000 0.519 28 P HA -0.172 nan 4.420 nan 0.000 0.218 28 P C 1.442 178.766 177.300 0.039 0.000 1.146 28 P CA 1.306 64.418 63.100 0.020 0.000 0.813 28 P CB 0.331 32.029 31.700 -0.004 0.000 0.778 29 D N -1.115 119.311 120.400 0.044 0.000 2.317 29 D HA -0.102 4.539 4.640 0.001 0.000 0.211 29 D C 0.366 176.707 176.300 0.069 0.000 0.966 29 D CA 0.644 54.671 54.000 0.046 0.000 0.876 29 D CB -0.431 40.391 40.800 0.037 0.000 0.927 29 D HN 0.150 nan 8.370 nan 0.000 0.519 30 E N 1.284 121.541 120.200 0.095 0.000 1.972 30 E HA 0.105 4.456 4.350 0.001 0.000 0.292 30 E C 1.255 177.969 176.600 0.189 0.000 1.193 30 E CA -0.121 56.376 56.400 0.161 0.000 1.228 30 E CB 0.190 29.987 29.700 0.161 0.000 1.167 30 E HN 0.637 nan 8.360 nan 0.000 0.479 31 I N -1.957 118.683 120.570 0.118 0.000 3.783 31 I HA -0.001 4.169 4.170 0.001 0.000 0.310 31 I C 1.611 177.767 176.117 0.064 0.000 1.274 31 I CA 0.119 61.474 61.300 0.091 0.000 1.294 31 I CB 0.202 38.235 38.000 0.056 0.000 1.051 31 I HN 0.001 nan 8.210 nan 0.000 0.435 32 S N -0.485 115.243 115.700 0.048 0.000 2.456 32 S HA 0.153 4.624 4.470 0.001 0.000 0.224 32 S C 0.586 175.155 174.600 -0.053 0.000 1.035 32 S CA -0.167 58.032 58.200 -0.002 0.000 0.940 32 S CB -0.246 62.946 63.200 -0.013 0.000 0.799 32 S HN 0.352 nan 8.310 nan 0.000 0.508 33 D N 0.935 121.279 120.400 -0.093 0.000 2.440 33 D HA 0.539 5.179 4.640 0.001 0.000 0.258 33 D C -0.488 175.596 176.300 -0.362 0.000 1.092 33 D CA -0.533 53.299 54.000 -0.280 0.000 1.016 33 D CB 1.146 41.664 40.800 -0.470 0.000 1.141 33 D HN 0.200 nan 8.370 nan 0.000 0.552 34 I N 0.549 120.852 120.570 -0.446 0.000 2.412 34 I HA 0.298 4.469 4.170 0.001 0.000 0.296 34 I C -0.665 175.147 176.117 -0.508 0.000 0.987 34 I CA -0.626 60.493 61.300 -0.302 0.000 1.180 34 I CB 0.905 38.823 38.000 -0.136 0.000 1.340 34 I HN 0.048 nan 8.210 nan 0.000 0.455 35 F N 4.513 124.474 119.950 0.019 0.000 2.508 35 F HA 0.601 5.128 4.527 0.000 0.000 0.325 35 F C 0.166 175.978 175.800 0.021 0.000 1.090 35 F CA -0.691 57.323 58.000 0.024 0.000 0.945 35 F CB 1.553 40.577 39.000 0.040 0.000 1.156 35 F HN 0.201 nan 8.300 nan 0.000 0.463 36 R N 3.194 123.810 120.500 0.194 0.000 2.451 36 R HA 0.386 4.727 4.340 0.001 0.000 0.307 36 R C -2.720 173.644 176.300 0.107 0.000 0.965 36 R CA -1.800 54.367 56.100 0.112 0.000 0.865 36 R CB 1.966 32.302 30.300 0.060 0.000 1.174 36 R HN 0.319 nan 8.270 nan 0.000 0.455 37 P HA 0.030 nan 4.420 nan 0.000 0.274 37 P C 0.240 177.599 177.300 0.100 0.000 1.256 37 P CA -0.309 62.828 63.100 0.062 0.000 0.795 37 P CB 1.138 32.849 31.700 0.018 0.000 1.038 38 S N -1.047 114.706 115.700 0.088 0.000 2.593 38 S HA 0.085 4.555 4.470 0.001 0.000 0.217 38 S C 0.948 175.581 174.600 0.055 0.000 0.966 38 S CA -0.107 58.162 58.200 0.114 0.000 0.914 38 S CB -1.309 61.954 63.200 0.105 0.000 0.776 38 S HN 0.722 nan 8.310 nan 0.000 0.523 39 C N 0.109 119.413 119.300 0.007 0.000 3.080 39 C HA 0.966 5.426 4.460 0.001 0.000 0.307 39 C C -0.520 174.400 174.990 -0.117 0.000 1.311 39 C CA -0.546 58.445 59.018 -0.044 0.000 1.533 39 C CB 1.189 28.907 27.740 -0.036 0.000 1.970 39 C HN 0.645 nan 8.230 nan 0.000 0.467 40 V N -1.154 118.633 119.914 -0.212 0.000 3.114 40 V HA 0.967 5.087 4.120 0.001 0.000 0.308 40 V C -0.139 175.798 176.094 -0.261 0.000 1.168 40 V CA -0.237 61.880 62.300 -0.306 0.000 1.015 40 V CB 1.202 32.641 31.823 -0.640 0.000 1.050 40 V HN 2.018 nan 8.190 nan 0.000 0.433 41 A N 2.487 125.178 122.820 -0.215 0.000 2.274 41 A HA 0.929 5.250 4.320 0.001 0.000 0.309 41 A C -0.167 177.313 177.584 -0.174 0.000 1.226 41 A CA -0.041 51.901 52.037 -0.159 0.000 0.853 41 A CB 0.856 19.792 19.000 -0.106 0.000 1.146 41 A HN 2.282 nan 8.150 nan 0.000 0.518 42 V N 0.215 120.037 119.914 -0.154 0.000 3.159 42 V HA 0.689 4.809 4.120 0.001 0.000 0.308 42 V C -0.909 175.120 176.094 -0.109 0.000 1.190 42 V CA -1.249 60.969 62.300 -0.136 0.000 1.037 42 V CB 1.490 33.217 31.823 -0.159 0.000 1.060 42 V HN 0.572 nan 8.190 nan 0.000 0.437 43 L N 3.842 125.014 121.223 -0.084 0.000 2.369 43 L HA 0.631 4.971 4.340 0.001 0.000 0.279 43 L C 0.346 177.142 176.870 -0.123 0.000 1.108 43 L CA 0.533 55.340 54.840 -0.056 0.000 0.852 43 L CB -0.093 41.982 42.059 0.026 0.000 1.169 43 L HN 0.696 nan 8.230 nan 0.000 0.452 44 R N 1.838 122.271 120.500 -0.111 0.000 2.795 44 R HA 0.439 4.780 4.340 0.001 0.000 0.275 44 R C -1.096 175.256 176.300 0.086 0.000 0.981 44 R CA -0.649 55.347 56.100 -0.172 0.000 0.917 44 R CB 1.402 31.540 30.300 -0.270 0.000 1.202 44 R HN 0.456 nan 8.270 nan 0.000 0.469 45 c N 2.088 120.906 118.600 0.364 0.000 2.632 45 c HA 0.487 5.057 4.570 0.001 0.000 0.415 45 c C 0.713 174.860 174.090 0.095 0.000 1.332 45 c CA 0.010 56.453 56.329 0.190 0.000 1.874 45 c CB -0.671 41.921 42.510 0.137 0.000 2.596 45 c HN 0.795 nan 8.230 nan 0.000 0.590 46 S N 2.079 117.801 115.700 0.037 0.000 2.552 46 S HA 0.900 5.371 4.470 0.001 0.000 0.272 46 S C -0.810 173.781 174.600 -0.014 0.000 1.150 46 S CA -0.005 58.201 58.200 0.011 0.000 0.849 46 S CB 1.463 64.665 63.200 0.002 0.000 1.113 46 S HN 1.988 nan 8.310 nan 0.000 0.458 47 G N -0.325 108.463 108.800 -0.021 0.000 2.350 47 G HA2 0.418 4.379 3.960 0.001 0.000 0.304 47 G HA3 0.418 4.379 3.960 0.001 0.000 0.304 47 G C -0.779 174.105 174.900 -0.025 0.000 1.421 47 G CA -0.276 44.799 45.100 -0.041 0.000 0.934 47 G HN 2.055 nan 8.290 nan 0.000 0.632 48 C N -0.020 119.264 119.300 -0.028 0.000 2.239 48 C HA 0.685 5.145 4.460 0.001 0.000 0.325 48 C C 1.178 176.181 174.990 0.022 0.000 1.231 48 C CA -1.370 57.648 59.018 0.000 0.000 1.652 48 C CB -0.903 26.841 27.740 0.007 0.000 2.284 48 C HN 0.857 nan 8.230 nan 0.000 0.499 49 c N 4.073 122.690 118.600 0.028 0.000 2.642 49 c HA 0.145 4.715 4.570 0.001 0.000 0.420 49 c C 2.260 176.392 174.090 0.070 0.000 1.349 49 c CA 0.496 56.855 56.329 0.049 0.000 1.821 49 c CB -0.250 42.281 42.510 0.034 0.000 2.637 49 c HN 1.032 nan 8.230 nan 0.000 0.605 50 T N 0.903 115.518 114.554 0.101 0.000 2.699 50 T HA -0.184 4.167 4.350 0.001 0.000 0.268 50 T C 0.730 175.467 174.700 0.062 0.000 1.036 50 T CA 1.613 63.773 62.100 0.099 0.000 1.147 50 T CB -0.258 68.667 68.868 0.095 0.000 0.862 50 T HN 0.792 nan 8.240 nan 0.000 0.446 51 D N 1.779 122.208 120.400 0.048 0.000 2.365 51 D HA 0.014 4.654 4.640 0.001 0.000 0.237 51 D C 1.338 177.656 176.300 0.030 0.000 1.190 51 D CA -0.314 53.706 54.000 0.034 0.000 0.867 51 D CB 0.702 41.518 40.800 0.027 0.000 1.050 51 D HN 0.363 nan 8.370 nan 0.000 0.491 52 E N 1.825 122.042 120.200 0.028 0.000 2.331 52 E HA -0.183 4.167 4.350 0.001 0.000 0.199 52 E C 1.080 177.691 176.600 0.017 0.000 1.008 52 E CA 0.564 56.978 56.400 0.023 0.000 0.843 52 E CB -0.415 29.299 29.700 0.022 0.000 0.761 52 E HN 0.377 nan 8.360 nan 0.000 0.507 53 S N -0.332 115.378 115.700 0.016 0.000 2.593 53 S HA 0.125 4.595 4.470 0.001 0.000 0.217 53 S C 0.995 175.601 174.600 0.011 0.000 0.966 53 S CA -0.253 57.954 58.200 0.012 0.000 0.914 53 S CB -0.119 63.087 63.200 0.010 0.000 0.776 53 S HN 0.030 nan 8.310 nan 0.000 0.523 54 M N 2.565 122.173 119.600 0.013 0.000 2.478 54 M HA 0.468 4.949 4.480 0.001 0.000 0.327 54 M C -0.288 176.018 176.300 0.010 0.000 1.187 54 M CA -0.281 55.026 55.300 0.012 0.000 1.022 54 M CB 1.643 34.253 32.600 0.016 0.000 1.629 54 M HN 0.313 nan 8.290 nan 0.000 0.461 55 K N 0.272 120.675 120.400 0.005 0.000 2.316 55 K HA 0.482 4.803 4.320 0.001 0.000 0.251 55 K C -1.016 175.584 176.600 -0.000 0.000 0.934 55 K CA -0.749 55.540 56.287 0.004 0.000 0.802 55 K CB 1.889 34.390 32.500 0.002 0.000 1.171 55 K HN 0.656 nan 8.250 nan 0.000 0.426 56 c N 3.240 121.840 118.600 0.000 0.000 2.619 56 c HA 0.270 4.840 4.570 0.001 0.000 0.389 56 c C -0.349 173.733 174.090 -0.013 0.000 1.314 56 c CA 0.480 56.806 56.329 -0.004 0.000 1.678 56 c CB -1.560 40.950 42.510 0.001 0.000 2.398 56 c HN 0.744 nan 8.230 nan 0.000 0.582 57 T N 9.193 123.727 114.554 -0.034 0.000 2.863 57 T HA 0.517 4.868 4.350 0.001 0.000 0.285 57 T C -2.634 171.985 174.700 -0.135 0.000 1.009 57 T CA -0.676 61.380 62.100 -0.073 0.000 0.989 57 T CB 1.871 70.704 68.868 -0.058 0.000 1.004 57 T HN 0.559 nan 8.240 nan 0.000 0.455 58 P HA 0.147 nan 4.420 nan 0.000 0.271 58 P C 0.502 177.681 177.300 -0.202 0.000 1.218 58 P CA -0.252 62.608 63.100 -0.400 0.000 0.780 58 P CB 0.918 31.997 31.700 -1.036 0.000 0.901 59 V N -0.805 119.035 119.914 -0.123 0.000 3.432 59 V HA 0.619 4.739 4.120 0.001 0.000 0.298 59 V C 0.398 176.470 176.094 -0.036 0.000 1.464 59 V CA 0.314 62.575 62.300 -0.064 0.000 1.046 59 V CB 0.183 31.985 31.823 -0.036 0.000 0.887 59 V HN 0.703 nan 8.190 nan 0.000 0.441 60 G N 0.083 108.864 108.800 -0.033 0.000 2.755 60 G HA2 0.607 4.567 3.960 0.001 0.000 0.297 60 G HA3 0.607 4.567 3.960 0.001 0.000 0.297 60 G C -1.624 173.315 174.900 0.066 0.000 1.441 60 G CA -0.785 44.329 45.100 0.023 0.000 0.964 60 G HN 0.165 nan 8.290 nan 0.000 0.540 61 K N 0.724 121.180 120.400 0.094 0.000 2.443 61 K HA 0.690 5.010 4.320 0.001 0.000 0.251 61 K C -0.742 175.952 176.600 0.156 0.000 0.972 61 K CA -1.112 55.245 56.287 0.117 0.000 0.833 61 K CB 2.650 35.199 32.500 0.082 0.000 1.317 61 K HN 0.859 nan 8.250 nan 0.000 0.441 62 H N -1.650 117.458 119.070 0.063 0.000 2.928 62 H HA 0.457 5.014 4.556 0.001 0.000 0.285 62 H C -1.244 174.113 175.328 0.048 0.000 1.438 62 H CA -0.771 55.303 56.048 0.045 0.000 1.176 62 H CB 1.485 31.270 29.762 0.037 0.000 1.864 62 H HN 0.664 nan 8.280 nan 0.000 0.567 63 T N -1.284 113.328 114.554 0.096 0.000 2.930 63 T HA 0.818 5.169 4.350 0.001 0.000 0.290 63 T C -0.476 174.306 174.700 0.137 0.000 1.052 63 T CA -0.559 61.564 62.100 0.039 0.000 1.017 63 T CB 1.997 70.896 68.868 0.052 0.000 1.137 63 T HN 0.953 nan 8.240 nan 0.000 0.511 64 A N 1.326 124.215 122.820 0.115 0.000 2.393 64 A HA 0.669 4.989 4.320 0.001 0.000 0.306 64 A C -1.213 176.470 177.584 0.164 0.000 1.050 64 A CA -0.873 51.249 52.037 0.142 0.000 0.724 64 A CB 1.159 20.229 19.000 0.118 0.000 1.248 64 A HN 0.818 nan 8.150 nan 0.000 0.424 65 D N 1.915 122.392 120.400 0.128 0.000 2.232 65 D HA 0.533 5.173 4.640 0.001 0.000 0.242 65 D C -0.498 175.879 176.300 0.128 0.000 1.093 65 D CA 0.469 54.544 54.000 0.125 0.000 0.845 65 D CB 1.451 42.298 40.800 0.077 0.000 1.124 65 D HN 0.429 nan 8.370 nan 0.000 0.467 66 I N 1.364 122.041 120.570 0.179 0.000 2.509 66 I HA 0.167 4.338 4.170 0.001 0.000 0.293 66 I C 0.138 176.326 176.117 0.119 0.000 1.020 66 I CA -0.871 60.506 61.300 0.128 0.000 1.088 66 I CB 2.438 40.498 38.000 0.101 0.000 1.267 66 I HN 0.063 nan 8.210 nan 0.000 0.430 67 Q N 6.013 125.856 119.800 0.071 0.000 2.279 67 Q HA 0.614 4.954 4.340 0.001 0.000 0.256 67 Q C -1.325 174.720 176.000 0.074 0.000 0.937 67 Q CA -0.123 55.721 55.803 0.067 0.000 0.933 67 Q CB 1.090 29.855 28.738 0.045 0.000 1.189 67 Q HN 0.530 nan 8.270 nan 0.000 0.417 68 I N 2.725 123.356 120.570 0.100 0.000 3.042 68 I HA 0.378 4.549 4.170 0.001 0.000 0.310 68 I C -0.696 175.504 176.117 0.140 0.000 1.117 68 I CA -1.208 60.169 61.300 0.129 0.000 1.003 68 I CB 2.278 40.388 38.000 0.182 0.000 1.228 68 I HN 0.631 nan 8.210 nan 0.000 0.443 69 M N 4.249 123.936 119.600 0.144 0.000 2.157 69 M HA 0.412 4.892 4.480 0.001 0.000 0.354 69 M C -0.586 175.776 176.300 0.103 0.000 1.170 69 M CA -0.276 55.084 55.300 0.099 0.000 1.060 69 M CB 0.933 33.567 32.600 0.056 0.000 1.615 69 M HN 0.489 nan 8.290 nan 0.000 0.460 70 R N 5.498 126.010 120.500 0.020 0.000 2.295 70 R HA 0.429 4.770 4.340 0.001 0.000 0.324 70 R C -1.438 174.740 176.300 -0.203 0.000 0.968 70 R CA -0.580 55.407 56.100 -0.189 0.000 0.837 70 R CB 1.144 31.379 30.300 -0.109 0.000 1.133 70 R HN 0.698 nan 8.270 nan 0.000 0.450 71 M N 4.290 123.715 119.600 -0.293 0.000 2.149 71 M HA 0.224 4.705 4.480 0.001 0.000 0.342 71 M C -1.054 175.117 176.300 -0.214 0.000 1.068 71 M CA -0.780 54.411 55.300 -0.182 0.000 0.991 71 M CB 1.238 33.762 32.600 -0.126 0.000 1.596 71 M HN 0.546 nan 8.290 nan 0.000 0.439 72 N N 7.162 125.768 118.700 -0.157 0.000 2.420 72 N HA 0.294 5.034 4.740 0.001 0.000 0.249 72 N C -2.072 173.324 175.510 -0.191 0.000 1.033 72 N CA -1.530 51.421 53.050 -0.165 0.000 0.944 72 N CB 1.482 39.889 38.487 -0.133 0.000 1.113 72 N HN 0.397 nan 8.380 nan 0.000 0.502 73 P HA -0.000 nan 4.420 nan 0.000 0.242 73 P C 0.463 177.525 177.300 -0.397 0.000 1.197 73 P CA 0.770 63.739 63.100 -0.219 0.000 0.765 73 P CB 0.670 32.296 31.700 -0.124 0.000 0.936 74 R N -0.402 119.883 120.500 -0.359 0.000 2.121 74 R HA 0.056 4.396 4.340 0.001 0.000 0.206 74 R C 2.356 178.413 176.300 -0.405 0.000 1.094 74 R CA 1.610 57.503 56.100 -0.345 0.000 1.055 74 R CB -0.802 29.396 30.300 -0.170 0.000 0.964 74 R HN 0.188 nan 8.270 nan 0.000 0.473 75 T N -2.457 111.929 114.554 -0.279 0.000 3.081 75 T HA 0.012 4.362 4.350 0.001 0.000 0.255 75 T C 0.327 174.989 174.700 -0.063 0.000 1.113 75 T CA 0.236 62.255 62.100 -0.136 0.000 1.082 75 T CB 0.016 68.842 68.868 -0.070 0.000 0.939 75 T HN 0.293 nan 8.240 nan 0.000 0.506 76 H N 1.180 120.229 119.070 -0.034 0.000 3.179 76 H HA -0.157 4.399 4.556 0.000 0.000 0.250 76 H C 0.451 175.759 175.328 -0.034 0.000 1.142 76 H CA 0.890 56.918 56.048 -0.034 0.000 1.165 76 H CB -2.317 27.430 29.762 -0.025 0.000 1.253 76 H HN 0.775 nan 8.280 nan 0.000 0.325 77 S N 0.607 116.323 115.700 0.027 0.000 2.632 77 S HA 0.604 5.074 4.470 0.001 0.000 0.271 77 S C 0.640 175.230 174.600 -0.016 0.000 1.260 77 S CA 0.007 58.214 58.200 0.010 0.000 1.010 77 S CB 2.910 66.107 63.200 -0.006 0.000 0.965 77 S HN 0.590 nan 8.310 nan 0.000 0.534 78 S N 0.802 116.495 115.700 -0.012 0.000 2.706 78 S HA 0.616 5.087 4.470 0.001 0.000 0.270 78 S C -1.023 173.571 174.600 -0.011 0.000 1.163 78 S CA -1.014 57.172 58.200 -0.024 0.000 1.042 78 S CB 1.189 64.379 63.200 -0.017 0.000 1.079 78 S HN 1.043 nan 8.310 nan 0.000 0.474 79 K N 2.566 122.959 120.400 -0.011 0.000 2.444 79 K HA 0.588 4.908 4.320 0.001 0.000 0.252 79 K C -0.797 175.814 176.600 0.018 0.000 0.993 79 K CA -0.913 55.376 56.287 0.004 0.000 0.847 79 K CB 1.087 33.588 32.500 0.003 0.000 1.340 79 K HN 0.520 nan 8.250 nan 0.000 0.446 80 M N 1.762 121.377 119.600 0.025 0.000 2.242 80 M HA 0.209 4.689 4.480 0.001 0.000 0.344 80 M C 0.221 176.546 176.300 0.042 0.000 1.140 80 M CA 0.513 55.836 55.300 0.038 0.000 1.160 80 M CB 0.115 32.734 32.600 0.032 0.000 1.491 80 M HN 0.777 nan 8.290 nan 0.000 0.459 81 E N 0.419 120.653 120.200 0.058 0.000 2.388 81 E HA 0.520 4.871 4.350 0.001 0.000 0.280 81 E C -1.897 174.736 176.600 0.055 0.000 1.019 81 E CA -0.963 55.467 56.400 0.051 0.000 0.806 81 E CB 1.323 31.057 29.700 0.056 0.000 1.246 81 E HN 0.286 nan 8.360 nan 0.000 0.443 82 V N 2.790 122.726 119.914 0.037 0.000 2.461 82 V HA 0.377 4.498 4.120 0.001 0.000 0.275 82 V C 0.031 176.132 176.094 0.012 0.000 1.047 82 V CA -0.261 62.063 62.300 0.039 0.000 0.955 82 V CB 1.005 32.846 31.823 0.031 0.000 0.988 82 V HN 0.780 nan 8.190 nan 0.000 0.471 83 M N 5.487 125.108 119.600 0.034 0.000 2.395 83 M HA 0.541 5.021 4.480 0.001 0.000 0.307 83 M C -0.917 175.360 176.300 -0.038 0.000 1.091 83 M CA -0.618 54.624 55.300 -0.096 0.000 0.919 83 M CB 1.871 34.380 32.600 -0.152 0.000 1.662 83 M HN 0.521 nan 8.290 nan 0.000 0.440 84 K N 3.719 124.003 120.400 -0.194 0.000 2.130 84 K HA 0.620 4.940 4.320 0.001 0.000 0.268 84 K C -1.614 174.830 176.600 -0.261 0.000 0.983 84 K CA -0.321 55.925 56.287 -0.067 0.000 0.893 84 K CB 1.407 33.889 32.500 -0.029 0.000 1.066 84 K HN 0.453 nan 8.250 nan 0.000 0.450 85 F N 1.142 121.116 119.950 0.041 0.000 2.576 85 F HA 0.363 4.891 4.527 0.000 0.000 0.313 85 F C 0.218 175.971 175.800 -0.078 0.000 1.078 85 F CA -1.208 56.786 58.000 -0.009 0.000 0.921 85 F CB 1.710 40.695 39.000 -0.025 0.000 1.232 85 F HN 0.270 nan 8.300 nan 0.000 0.459 86 M N 2.564 122.196 119.600 0.052 0.000 2.249 86 M HA 0.394 4.874 4.480 0.001 0.000 0.351 86 M C -1.005 175.209 176.300 -0.143 0.000 1.180 86 M CA 0.347 55.609 55.300 -0.062 0.000 1.127 86 M CB 0.985 33.545 32.600 -0.067 0.000 1.546 86 M HN 0.802 nan 8.290 nan 0.000 0.461 87 E N 2.158 122.179 120.200 -0.298 0.000 2.392 87 E HA 0.359 4.709 4.350 0.001 0.000 0.269 87 E C -1.401 175.038 176.600 -0.268 0.000 0.924 87 E CA -0.770 55.402 56.400 -0.380 0.000 0.784 87 E CB 1.879 31.275 29.700 -0.507 0.000 1.292 87 E HN 0.732 nan 8.360 nan 0.000 0.447 88 H N 0.126 119.113 119.070 -0.138 0.000 2.527 88 H HA 0.170 4.726 4.556 0.000 0.000 0.321 88 H C 0.380 175.767 175.328 0.097 0.000 1.087 88 H CA -0.393 55.638 56.048 -0.028 0.000 1.337 88 H CB 1.371 31.127 29.762 -0.010 0.000 1.440 88 H HN 0.432 nan 8.280 nan 0.000 0.490 89 T N 1.790 116.521 114.554 0.295 0.000 2.937 89 T HA 0.192 4.542 4.350 0.001 0.000 0.260 89 T C 0.641 175.423 174.700 0.136 0.000 1.051 89 T CA 0.655 62.927 62.100 0.286 0.000 1.141 89 T CB 0.347 69.355 68.868 0.234 0.000 0.879 89 T HN 0.693 nan 8.240 nan 0.000 0.459 90 A N -0.529 122.345 122.820 0.089 0.000 2.610 90 A HA 0.659 4.979 4.320 0.001 0.000 0.291 90 A C -1.290 176.296 177.584 0.004 0.000 1.086 90 A CA -0.965 51.097 52.037 0.041 0.000 0.677 90 A CB 0.863 19.877 19.000 0.024 0.000 1.278 90 A HN 0.378 nan 8.150 nan 0.000 0.414 91 c N -0.448 118.150 118.600 -0.003 0.000 3.154 91 c HA 0.979 5.549 4.570 0.001 0.000 0.312 91 c C -0.383 173.697 174.090 -0.016 0.000 1.349 91 c CA -0.509 55.805 56.329 -0.025 0.000 1.518 91 c CB 1.791 44.294 42.510 -0.011 0.000 1.934 91 c HN 1.061 nan 8.230 nan 0.000 0.462 92 E N -0.629 119.559 120.200 -0.021 0.000 2.375 92 E HA 0.437 4.787 4.350 0.001 0.000 0.280 92 E C -1.755 174.840 176.600 -0.008 0.000 0.972 92 E CA -0.410 55.985 56.400 -0.009 0.000 0.782 92 E CB 1.603 31.296 29.700 -0.012 0.000 1.229 92 E HN 0.794 nan 8.360 nan 0.000 0.439 93 c N 3.212 121.814 118.600 0.004 0.000 2.394 93 c HA 0.527 5.098 4.570 0.001 0.000 0.362 93 c C -0.005 174.087 174.090 0.003 0.000 1.268 93 c CA -0.261 56.072 56.329 0.007 0.000 1.828 93 c CB -0.977 41.545 42.510 0.020 0.000 2.442 93 c HN 0.479 nan 8.230 nan 0.000 0.549 94 R N 4.146 124.646 120.500 -0.001 0.000 2.744 94 R HA 0.468 4.809 4.340 0.001 0.000 0.279 94 R C -2.776 173.524 176.300 -0.000 0.000 0.977 94 R CA -1.565 54.533 56.100 -0.002 0.000 0.906 94 R CB 1.996 32.290 30.300 -0.009 0.000 1.197 94 R HN 0.453 nan 8.270 nan 0.000 0.463 95 P HA 0.126 nan 4.420 nan 0.000 0.267 95 P C -1.016 176.284 177.300 0.000 0.000 1.209 95 P CA 0.393 63.494 63.100 0.002 0.000 0.763 95 P CB 1.191 32.892 31.700 0.002 0.000 0.816 96 A N 0.000 122.821 122.820 0.001 0.000 2.254 96 A HA 0.000 4.320 4.320 0.001 0.000 0.244 96 A CA 0.000 52.037 52.037 0.000 0.000 0.836 96 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 96 A HN 0.000 nan 8.150 nan 0.000 0.486