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 1t7p_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.573 176.600 -0.046 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.012 0.000 0.838 3 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 4 I N 2.089 122.615 120.570 -0.074 0.000 2.428 4 I HA 0.372 4.541 4.170 -0.000 0.000 0.296 4 I C 0.235 176.208 176.117 -0.240 0.000 0.985 4 I CA -1.007 60.172 61.300 -0.202 0.000 1.260 4 I CB 1.380 39.163 38.000 -0.360 0.000 1.389 4 I HN -0.038 nan 8.210 nan 0.000 0.484 5 I N 5.238 125.662 120.570 -0.242 0.000 2.297 5 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 5 I C -0.072 175.908 176.117 -0.229 0.000 1.033 5 I CA -0.433 60.770 61.300 -0.162 0.000 1.253 5 I CB 0.069 37.999 38.000 -0.116 0.000 1.396 5 I HN 0.426 nan 8.210 nan 0.000 0.476 6 H N 7.588 126.660 119.070 0.004 0.000 2.846 6 H HA 0.326 4.882 4.556 -0.000 0.000 0.278 6 H C 0.046 175.394 175.328 0.033 0.000 1.117 6 H CA -0.317 55.753 56.048 0.038 0.000 1.406 6 H CB 0.738 30.535 29.762 0.058 0.000 1.445 6 H HN 0.425 nan 8.280 nan 0.000 0.469 7 L N 2.629 123.910 121.223 0.098 0.000 2.472 7 L HA 0.199 4.539 4.340 -0.000 0.000 0.260 7 L C 1.222 178.159 176.870 0.113 0.000 1.209 7 L CA -0.111 54.782 54.840 0.087 0.000 0.817 7 L CB 0.706 42.820 42.059 0.093 0.000 1.106 7 L HN 0.608 nan 8.230 nan 0.000 0.479 8 T N -4.437 110.186 114.554 0.114 0.000 2.865 8 T HA 0.257 4.607 4.350 -0.000 0.000 0.294 8 T C 0.289 175.061 174.700 0.120 0.000 1.119 8 T CA -0.826 61.330 62.100 0.092 0.000 1.007 8 T CB 1.784 70.692 68.868 0.068 0.000 1.225 8 T HN 0.443 nan 8.240 nan 0.000 0.515 9 D N 0.584 121.030 120.400 0.077 0.000 2.097 9 D HA -0.083 4.556 4.640 -0.000 0.000 0.195 9 D C 1.347 177.708 176.300 0.102 0.000 0.989 9 D CA 1.380 55.420 54.000 0.068 0.000 0.827 9 D CB -0.118 40.697 40.800 0.027 0.000 0.966 9 D HN 0.600 nan 8.370 nan 0.000 0.456 10 D N -0.276 120.170 120.400 0.077 0.000 2.219 10 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 10 D C 2.053 178.401 176.300 0.080 0.000 0.970 10 D CA 0.832 54.874 54.000 0.070 0.000 0.851 10 D CB -0.144 40.683 40.800 0.045 0.000 0.943 10 D HN 0.208 nan 8.370 nan 0.000 0.488 11 S N -0.895 114.859 115.700 0.090 0.000 2.503 11 S HA -0.009 4.461 4.470 -0.000 0.000 0.217 11 S C 1.830 176.468 174.600 0.063 0.000 0.999 11 S CA -0.436 57.800 58.200 0.060 0.000 0.914 11 S CB -0.441 62.781 63.200 0.037 0.000 0.782 11 S HN 0.120 nan 8.310 nan 0.000 0.520 12 F N 3.388 123.322 119.950 -0.027 0.000 2.091 12 F HA -0.181 4.345 4.527 -0.000 0.000 0.299 12 F C 2.269 178.032 175.800 -0.063 0.000 1.103 12 F CA 2.250 60.218 58.000 -0.053 0.000 1.228 12 F CB -0.486 38.506 39.000 -0.014 0.000 0.984 12 F HN 0.264 nan 8.300 nan 0.000 0.477 13 D N -0.480 120.038 120.400 0.197 0.000 2.106 13 D HA -0.226 4.414 4.640 -0.000 0.000 0.191 13 D C 2.172 178.451 176.300 -0.034 0.000 0.997 13 D CA 2.550 56.613 54.000 0.105 0.000 0.834 13 D CB -0.214 40.656 40.800 0.117 0.000 0.956 13 D HN 0.485 nan 8.370 nan 0.000 0.448 14 T N -1.547 112.984 114.554 -0.038 0.000 2.770 14 T HA -0.105 4.245 4.350 -0.000 0.000 0.258 14 T C 1.650 176.277 174.700 -0.120 0.000 1.039 14 T CA 1.089 63.153 62.100 -0.059 0.000 1.143 14 T CB -0.433 68.417 68.868 -0.030 0.000 0.866 14 T HN -0.073 nan 8.240 nan 0.000 0.428 15 D N 0.825 121.132 120.400 -0.155 0.000 2.218 15 D HA -0.020 4.620 4.640 -0.000 0.000 0.204 15 D C 2.115 178.224 176.300 -0.320 0.000 0.976 15 D CA 0.799 54.678 54.000 -0.201 0.000 0.853 15 D CB 0.034 40.724 40.800 -0.182 0.000 0.939 15 D HN 0.380 nan 8.370 nan 0.000 0.481 16 V N 0.148 119.757 119.914 -0.507 0.000 2.735 16 V HA 0.013 4.133 4.120 -0.000 0.000 0.234 16 V C 2.304 178.125 176.094 -0.454 0.000 1.121 16 V CA 0.164 62.048 62.300 -0.693 0.000 1.160 16 V CB -0.207 30.702 31.823 -1.523 0.000 0.908 16 V HN 0.055 nan 8.190 nan 0.000 0.495 17 L N 0.052 121.056 121.223 -0.366 0.000 2.549 17 L HA -0.005 4.335 4.340 -0.000 0.000 0.229 17 L C 1.628 178.473 176.870 -0.041 0.000 1.158 17 L CA 1.358 56.133 54.840 -0.108 0.000 0.842 17 L CB -0.488 41.585 42.059 0.023 0.000 0.952 17 L HN 0.364 nan 8.230 nan 0.000 0.452 18 K N -0.786 119.570 120.400 -0.074 0.000 2.483 18 K HA 0.275 4.595 4.320 -0.000 0.000 0.206 18 K C 1.746 178.319 176.600 -0.046 0.000 1.086 18 K CA 0.305 56.569 56.287 -0.038 0.000 1.052 18 K CB 0.819 33.302 32.500 -0.028 0.000 0.904 18 K HN 0.060 nan 8.250 nan 0.000 0.557 19 A N 1.555 124.331 122.820 -0.074 0.000 2.019 19 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 19 A C -0.046 177.517 177.584 -0.035 0.000 1.164 19 A CA 1.223 53.220 52.037 -0.066 0.000 0.644 19 A CB -0.324 18.618 19.000 -0.097 0.000 0.805 19 A HN 0.425 nan 8.150 nan 0.000 0.449 20 D N -1.662 118.727 120.400 -0.018 0.000 3.133 20 D HA 0.112 4.752 4.640 -0.000 0.000 0.239 20 D C 0.229 176.526 176.300 -0.005 0.000 1.136 20 D CA 1.733 55.730 54.000 -0.005 0.000 0.898 20 D CB -1.275 39.522 40.800 -0.005 0.000 0.959 20 D HN 1.123 nan 8.370 nan 0.000 0.415 21 G N -1.255 107.547 108.800 0.002 0.000 2.344 21 G HA2 0.662 4.621 3.960 -0.000 0.000 0.282 21 G HA3 0.662 4.621 3.960 -0.000 0.000 0.282 21 G C -1.539 173.369 174.900 0.014 0.000 1.281 21 G CA -0.043 45.060 45.100 0.004 0.000 0.877 21 G HN 0.763 nan 8.290 nan 0.000 0.494 22 A N 0.083 122.912 122.820 0.015 0.000 2.260 22 A HA 0.728 5.048 4.320 -0.000 0.000 0.314 22 A C -0.405 177.192 177.584 0.022 0.000 1.257 22 A CA -0.426 51.625 52.037 0.024 0.000 0.871 22 A CB 0.260 19.271 19.000 0.018 0.000 1.166 22 A HN 0.731 nan 8.150 nan 0.000 0.522 23 I N 3.276 123.874 120.570 0.047 0.000 2.436 23 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 23 I C -0.816 175.357 176.117 0.093 0.000 1.010 23 I CA -0.623 60.693 61.300 0.027 0.000 1.098 23 I CB 1.492 39.466 38.000 -0.043 0.000 1.266 23 I HN 0.586 nan 8.210 nan 0.000 0.434 24 L N 8.160 129.412 121.223 0.047 0.000 2.283 24 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 24 L C -0.652 176.254 176.870 0.060 0.000 1.033 24 L CA -0.263 54.627 54.840 0.083 0.000 0.848 24 L CB 1.142 43.222 42.059 0.034 0.000 1.226 24 L HN 0.305 nan 8.230 nan 0.000 0.429 25 V N 4.039 124.040 119.914 0.145 0.000 2.432 25 V HA 0.296 4.416 4.120 -0.000 0.000 0.275 25 V C -0.332 175.790 176.094 0.048 0.000 1.043 25 V CA -0.501 61.821 62.300 0.037 0.000 0.925 25 V CB 1.451 33.302 31.823 0.046 0.000 0.985 25 V HN 0.752 nan 8.190 nan 0.000 0.466 26 D N 4.127 124.507 120.400 -0.034 0.000 2.427 26 D HA 0.364 5.004 4.640 -0.000 0.000 0.226 26 D C -0.814 175.554 176.300 0.112 0.000 1.076 26 D CA -0.320 53.723 54.000 0.071 0.000 0.849 26 D CB 0.545 41.353 40.800 0.013 0.000 1.052 26 D HN 0.264 nan 8.370 nan 0.000 0.515 27 F N 5.300 125.365 119.950 0.191 0.000 2.413 27 F HA 0.368 4.895 4.527 -0.000 0.000 0.359 27 F C 0.213 176.121 175.800 0.179 0.000 1.122 27 F CA -0.544 57.553 58.000 0.162 0.000 1.160 27 F CB 0.414 39.468 39.000 0.090 0.000 1.146 27 F HN 0.324 nan 8.300 nan 0.000 0.514 28 W N 2.270 123.595 121.300 0.042 0.000 3.055 28 W HA 0.914 5.574 4.660 -0.000 0.000 0.340 28 W C -1.884 174.523 176.519 -0.187 0.000 1.180 28 W CA -2.011 55.286 57.345 -0.079 0.000 1.077 28 W CB 1.394 30.803 29.460 -0.084 0.000 1.479 28 W HN 0.580 nan 8.180 nan 0.000 0.593 29 A N 0.737 123.373 122.820 -0.306 0.000 2.520 29 A HA 0.414 4.734 4.320 -0.000 0.000 0.298 29 A C 0.183 177.513 177.584 -0.423 0.000 1.051 29 A CA -0.314 51.241 52.037 -0.804 0.000 0.690 29 A CB 1.998 20.105 19.000 -1.488 0.000 1.281 29 A HN 0.706 nan 8.150 nan 0.000 0.402 30 E N 1.250 121.248 120.200 -0.337 0.000 2.265 30 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 30 E C 1.218 177.863 176.600 0.075 0.000 0.996 30 E CA 2.305 58.759 56.400 0.091 0.000 0.832 30 E CB -0.002 29.779 29.700 0.136 0.000 0.756 30 E HN 0.786 nan 8.360 nan 0.000 0.491 31 W N -1.145 120.209 121.300 0.089 0.000 3.256 31 W HA 0.289 4.949 4.660 -0.000 0.000 0.269 31 W C 0.027 176.590 176.519 0.072 0.000 1.310 31 W CA -0.644 56.740 57.345 0.065 0.000 1.673 31 W CB -1.316 28.163 29.460 0.032 0.000 1.115 31 W HN 0.029 nan 8.180 nan 0.000 0.686 32 C N 2.930 122.208 119.300 -0.037 0.000 2.369 32 C HA 0.626 5.086 4.460 -0.000 0.000 0.358 32 C C 2.105 177.129 174.990 0.057 0.000 1.274 32 C CA 0.552 59.577 59.018 0.011 0.000 1.935 32 C CB 0.685 28.319 27.740 -0.177 0.000 2.431 32 C HN 0.482 nan 8.230 nan 0.000 0.545 33 G N 5.378 114.226 108.800 0.080 0.000 2.414 33 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.215 33 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.215 33 G C -0.770 174.147 174.900 0.030 0.000 1.188 33 G CA 0.888 46.023 45.100 0.058 0.000 0.783 33 G HN 0.660 nan 8.290 nan 0.000 0.537 34 P HA -0.010 nan 4.420 nan 0.000 0.218 34 P C 1.813 179.108 177.300 -0.007 0.000 1.148 34 P CA 0.765 63.869 63.100 0.006 0.000 0.822 34 P CB -0.050 31.655 31.700 0.009 0.000 0.784 35 C N -0.468 118.833 119.300 0.003 0.000 2.429 35 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 35 C C 2.576 177.534 174.990 -0.053 0.000 1.262 35 C CA 0.778 59.797 59.018 0.003 0.000 1.733 35 C CB -1.319 26.473 27.740 0.085 0.000 2.010 35 C HN 0.290 nan 8.230 nan 0.000 0.483 36 K N 0.122 120.505 120.400 -0.029 0.000 2.211 36 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 36 K C 1.969 178.533 176.600 -0.061 0.000 1.050 36 K CA 1.246 57.502 56.287 -0.052 0.000 0.945 36 K CB -0.138 32.358 32.500 -0.007 0.000 0.732 36 K HN 0.483 nan 8.250 nan 0.000 0.451 37 M N 0.146 119.720 119.600 -0.043 0.000 2.123 37 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 37 M C 2.198 178.463 176.300 -0.058 0.000 1.069 37 M CA 1.290 56.566 55.300 -0.041 0.000 1.133 37 M CB -0.070 32.514 32.600 -0.026 0.000 1.356 37 M HN 0.150 nan 8.290 nan 0.000 0.415 38 I N 0.246 120.774 120.570 -0.069 0.000 3.111 38 I HA -0.124 4.046 4.170 -0.000 0.000 0.272 38 I C 2.289 178.336 176.117 -0.117 0.000 1.268 38 I CA 0.290 61.541 61.300 -0.082 0.000 1.467 38 I CB -0.036 37.919 38.000 -0.075 0.000 1.087 38 I HN 0.197 nan 8.210 nan 0.000 0.467 39 A N 2.029 124.757 122.820 -0.154 0.000 1.865 39 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 39 A C -0.125 177.369 177.584 -0.150 0.000 1.191 39 A CA 1.774 53.684 52.037 -0.211 0.000 0.623 39 A CB -2.014 16.819 19.000 -0.277 0.000 0.826 39 A HN 0.323 nan 8.150 nan 0.000 0.444 40 P HA -0.113 nan 4.420 nan 0.000 0.218 40 P C 1.244 178.506 177.300 -0.063 0.000 1.149 40 P CA 0.750 63.804 63.100 -0.076 0.000 0.817 40 P CB -0.048 31.617 31.700 -0.057 0.000 0.785 41 I N -1.296 119.234 120.570 -0.066 0.000 2.252 41 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 41 I C 2.236 178.315 176.117 -0.063 0.000 1.102 41 I CA 1.438 62.706 61.300 -0.054 0.000 1.385 41 I CB -1.507 36.460 38.000 -0.054 0.000 1.064 41 I HN 0.009 nan 8.210 nan 0.000 0.414 42 L N 0.439 121.609 121.223 -0.088 0.000 2.046 42 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 42 L C 2.118 178.939 176.870 -0.082 0.000 1.077 42 L CA 1.244 56.025 54.840 -0.099 0.000 0.747 42 L CB -0.711 41.269 42.059 -0.132 0.000 0.896 42 L HN 0.175 nan 8.230 nan 0.000 0.432 43 D N 0.014 120.367 120.400 -0.077 0.000 2.265 43 D HA -0.178 4.462 4.640 -0.000 0.000 0.208 43 D C 1.999 178.282 176.300 -0.028 0.000 0.977 43 D CA 1.105 55.072 54.000 -0.055 0.000 0.871 43 D CB 0.042 40.812 40.800 -0.051 0.000 0.925 43 D HN 0.498 nan 8.370 nan 0.000 0.485 44 E N -0.492 119.696 120.200 -0.020 0.000 2.201 44 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 44 E C 1.943 178.566 176.600 0.038 0.000 0.957 44 E CA -0.162 56.242 56.400 0.008 0.000 0.858 44 E CB 0.423 30.128 29.700 0.009 0.000 0.816 44 E HN 0.142 nan 8.360 nan 0.000 0.475 45 I N 1.706 122.284 120.570 0.014 0.000 2.361 45 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 45 I C 2.428 178.588 176.117 0.072 0.000 1.133 45 I CA 0.960 62.274 61.300 0.025 0.000 1.413 45 I CB -1.192 36.723 38.000 -0.141 0.000 1.073 45 I HN 0.010 nan 8.210 nan 0.000 0.424 46 A N 0.635 123.466 122.820 0.018 0.000 1.969 46 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 46 A C 1.916 179.532 177.584 0.054 0.000 1.169 46 A CA 1.716 53.765 52.037 0.021 0.000 0.635 46 A CB -0.393 18.593 19.000 -0.023 0.000 0.810 46 A HN 0.365 nan 8.150 nan 0.000 0.445 47 D N -0.227 120.205 120.400 0.054 0.000 2.120 47 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 47 D C 1.884 178.221 176.300 0.062 0.000 0.972 47 D CA 1.274 55.301 54.000 0.044 0.000 0.837 47 D CB -0.518 40.298 40.800 0.028 0.000 0.989 47 D HN 0.616 nan 8.370 nan 0.000 0.469 48 E N -0.274 119.992 120.200 0.110 0.000 2.077 48 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 48 E C 0.999 177.609 176.600 0.016 0.000 0.989 48 E CA 0.775 57.226 56.400 0.084 0.000 0.800 48 E CB -0.077 29.723 29.700 0.167 0.000 0.746 48 E HN 0.353 nan 8.360 nan 0.000 0.452 49 Y N 0.735 121.027 120.300 -0.013 0.000 2.532 49 Y HA 0.115 4.665 4.550 -0.000 0.000 0.283 49 Y C 0.546 176.436 175.900 -0.018 0.000 1.181 49 Y CA -0.148 57.943 58.100 -0.014 0.000 1.256 49 Y CB -0.014 38.439 38.460 -0.011 0.000 1.112 49 Y HN -0.045 nan 8.280 nan 0.000 0.521 50 Q N 0.685 120.537 119.800 0.086 0.000 2.337 50 Q HA 0.345 4.685 4.340 -0.000 0.000 0.255 50 Q C 0.887 176.896 176.000 0.014 0.000 1.205 50 Q CA 0.957 56.785 55.803 0.041 0.000 0.902 50 Q CB -0.300 28.452 28.738 0.023 0.000 1.433 50 Q HN 0.696 nan 8.270 nan 0.000 0.471 51 G N 3.729 112.540 108.800 0.018 0.000 3.514 51 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.197 51 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.197 51 G C 0.572 175.476 174.900 0.007 0.000 1.098 51 G CA 0.146 45.247 45.100 0.001 0.000 0.884 51 G HN 0.588 nan 8.290 nan 0.000 0.433 52 K N -0.049 120.365 120.400 0.022 0.000 2.355 52 K HA 0.715 5.035 4.320 -0.000 0.000 0.198 52 K C 0.473 177.114 176.600 0.069 0.000 1.039 52 K CA 0.064 56.371 56.287 0.033 0.000 1.075 52 K CB 1.152 33.661 32.500 0.015 0.000 0.870 52 K HN 0.595 nan 8.250 nan 0.000 0.540 53 L N 0.003 121.280 121.223 0.090 0.000 2.671 53 L HA 0.419 4.759 4.340 -0.000 0.000 0.259 53 L C -2.024 174.874 176.870 0.046 0.000 1.021 53 L CA -0.240 54.646 54.840 0.077 0.000 0.871 53 L CB 2.583 44.713 42.059 0.119 0.000 1.472 53 L HN 0.010 nan 8.230 nan 0.000 0.410 54 T N 1.753 116.313 114.554 0.009 0.000 2.881 54 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 54 T C -1.102 173.573 174.700 -0.042 0.000 1.000 54 T CA -0.423 61.665 62.100 -0.020 0.000 0.978 54 T CB 1.828 70.672 68.868 -0.040 0.000 0.997 54 T HN 0.342 nan 8.240 nan 0.000 0.443 55 V N 2.603 122.480 119.914 -0.061 0.000 2.407 55 V HA 0.799 4.919 4.120 -0.000 0.000 0.278 55 V C 0.213 176.230 176.094 -0.128 0.000 1.037 55 V CA -0.579 61.669 62.300 -0.087 0.000 0.900 55 V CB 0.979 32.745 31.823 -0.095 0.000 0.983 55 V HN 1.113 nan 8.190 nan 0.000 0.459 56 A N 5.537 128.278 122.820 -0.132 0.000 2.401 56 A HA 0.884 5.204 4.320 -0.000 0.000 0.310 56 A C -0.616 176.879 177.584 -0.149 0.000 1.075 56 A CA -0.863 51.072 52.037 -0.169 0.000 0.746 56 A CB 1.631 20.525 19.000 -0.176 0.000 1.277 56 A HN 0.728 nan 8.150 nan 0.000 0.425 57 K N 0.818 121.134 120.400 -0.140 0.000 2.443 57 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 57 K C -1.987 174.703 176.600 0.150 0.000 0.933 57 K CA -0.600 55.697 56.287 0.016 0.000 0.792 57 K CB 2.463 34.965 32.500 0.004 0.000 1.185 57 K HN 0.497 nan 8.250 nan 0.000 0.425 58 L N 3.120 124.417 121.223 0.124 0.000 2.372 58 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 58 L C -0.636 176.174 176.870 -0.101 0.000 0.989 58 L CA -0.373 54.476 54.840 0.016 0.000 0.841 58 L CB 1.267 43.223 42.059 -0.170 0.000 1.225 58 L HN 0.563 nan 8.230 nan 0.000 0.414 59 N N 5.396 123.937 118.700 -0.265 0.000 2.405 59 N HA 0.061 4.801 4.740 -0.000 0.000 0.260 59 N C 1.418 176.699 175.510 -0.381 0.000 1.152 59 N CA -0.099 52.479 53.050 -0.787 0.000 0.948 59 N CB 0.801 38.810 38.487 -0.797 0.000 1.111 59 N HN 0.875 nan 8.380 nan 0.000 0.485 60 I N 0.436 120.819 120.570 -0.312 0.000 2.850 60 I HA -0.124 4.046 4.170 -0.000 0.000 0.266 60 I C 0.401 176.480 176.117 -0.064 0.000 1.257 60 I CA 0.943 62.187 61.300 -0.094 0.000 1.465 60 I CB -0.011 37.987 38.000 -0.003 0.000 1.091 60 I HN 0.249 nan 8.210 nan 0.000 0.467 61 D N 1.293 121.618 120.400 -0.125 0.000 2.197 61 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 61 D C 2.296 178.571 176.300 -0.041 0.000 0.963 61 D CA 1.173 55.156 54.000 -0.028 0.000 0.864 61 D CB -0.106 40.697 40.800 0.006 0.000 1.009 61 D HN 0.508 nan 8.370 nan 0.000 0.479 62 Q N -0.074 119.674 119.800 -0.087 0.000 2.245 62 Q HA 0.084 4.424 4.340 -0.000 0.000 0.201 62 Q C -0.107 175.875 176.000 -0.030 0.000 0.955 62 Q CA 0.617 56.390 55.803 -0.050 0.000 0.870 62 Q CB 0.345 29.048 28.738 -0.058 0.000 0.945 62 Q HN 0.141 nan 8.270 nan 0.000 0.461 63 N N 1.042 119.719 118.700 -0.039 0.000 2.804 63 N HA 0.138 4.878 4.740 -0.000 0.000 0.251 63 N C -2.318 173.188 175.510 -0.006 0.000 1.250 63 N CA -0.939 52.103 53.050 -0.013 0.000 0.820 63 N CB 1.476 39.960 38.487 -0.004 0.000 1.156 63 N HN 0.088 nan 8.380 nan 0.000 0.512 64 P HA 0.054 nan 4.420 nan 0.000 0.245 64 P C 1.117 178.417 177.300 -0.000 0.000 1.206 64 P CA 0.431 63.535 63.100 0.007 0.000 0.781 64 P CB 0.459 32.163 31.700 0.007 0.000 0.994 65 G N -0.025 108.769 108.800 -0.010 0.000 2.539 65 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 65 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 65 G C 1.321 176.190 174.900 -0.052 0.000 1.141 65 G CA 0.670 45.755 45.100 -0.026 0.000 0.806 65 G HN 0.174 nan 8.290 nan 0.000 0.533 66 T N 1.709 116.229 114.554 -0.056 0.000 2.809 66 T HA 0.126 4.476 4.350 -0.000 0.000 0.260 66 T C 2.860 177.574 174.700 0.023 0.000 1.039 66 T CA 1.174 63.211 62.100 -0.104 0.000 1.141 66 T CB -0.330 68.362 68.868 -0.293 0.000 0.869 66 T HN 0.298 nan 8.240 nan 0.000 0.437 67 A N 2.429 125.307 122.820 0.095 0.000 1.892 67 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 67 A C 0.183 177.717 177.584 -0.084 0.000 1.188 67 A CA 1.538 53.561 52.037 -0.022 0.000 0.631 67 A CB -1.730 17.281 19.000 0.019 0.000 0.822 67 A HN 0.369 nan 8.150 nan 0.000 0.447 68 P HA -0.166 nan 4.420 nan 0.000 0.216 68 P C 1.066 178.288 177.300 -0.131 0.000 1.150 68 P CA 1.550 64.602 63.100 -0.080 0.000 0.843 68 P CB -0.086 31.578 31.700 -0.060 0.000 0.787 69 K N -2.010 118.263 120.400 -0.212 0.000 2.280 69 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 69 K C 0.842 177.126 176.600 -0.527 0.000 1.047 69 K CA 1.139 57.197 56.287 -0.381 0.000 0.942 69 K CB -0.294 31.891 32.500 -0.525 0.000 0.739 69 K HN 0.301 nan 8.250 nan 0.000 0.457 70 Y N -0.148 120.091 120.300 -0.102 0.000 2.555 70 Y HA 0.231 4.781 4.550 -0.000 0.000 0.259 70 Y C 0.890 176.706 175.900 -0.141 0.000 1.179 70 Y CA -0.379 57.651 58.100 -0.117 0.000 1.230 70 Y CB 0.701 39.052 38.460 -0.182 0.000 1.146 70 Y HN 0.080 nan 8.280 nan 0.000 0.526 71 G N 1.602 110.379 108.800 -0.039 0.000 2.372 71 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.297 71 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.297 71 G C -0.175 174.693 174.900 -0.052 0.000 1.005 71 G CA -0.236 44.839 45.100 -0.041 0.000 1.173 71 G HN 0.165 nan 8.290 nan 0.000 0.511 72 I N 0.441 120.960 120.570 -0.085 0.000 2.505 72 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 72 I C 1.358 177.453 176.117 -0.038 0.000 1.104 72 I CA 0.182 61.424 61.300 -0.097 0.000 1.387 72 I CB 1.174 39.087 38.000 -0.145 0.000 1.404 72 I HN 0.302 nan 8.210 nan 0.000 0.528 73 R N 3.996 124.482 120.500 -0.024 0.000 2.476 73 R HA 0.344 4.684 4.340 -0.000 0.000 0.276 73 R C 0.095 176.404 176.300 0.016 0.000 0.941 73 R CA -0.024 56.076 56.100 -0.000 0.000 1.088 73 R CB 1.067 31.364 30.300 -0.004 0.000 1.216 73 R HN 0.824 nan 8.270 nan 0.000 0.533 74 G N 0.937 109.745 108.800 0.012 0.000 2.616 74 G HA2 0.428 4.388 3.960 -0.000 0.000 0.294 74 G HA3 0.428 4.388 3.960 -0.000 0.000 0.294 74 G C -1.212 173.702 174.900 0.024 0.000 1.489 74 G CA -0.696 44.420 45.100 0.028 0.000 0.836 74 G HN 0.116 nan 8.290 nan 0.000 0.527 75 I N -0.963 119.626 120.570 0.032 0.000 2.828 75 I HA 0.777 4.947 4.170 -0.000 0.000 0.302 75 I C -2.535 173.595 176.117 0.020 0.000 1.101 75 I CA -2.893 58.423 61.300 0.027 0.000 1.031 75 I CB 2.856 40.849 38.000 -0.012 0.000 1.231 75 I HN 0.295 nan 8.210 nan 0.000 0.427 76 P HA 0.189 nan 4.420 nan 0.000 0.279 76 P C -0.678 176.664 177.300 0.070 0.000 1.239 76 P CA 0.029 63.173 63.100 0.074 0.000 0.789 76 P CB 1.171 32.906 31.700 0.059 0.000 0.933 77 T N 3.929 118.569 114.554 0.143 0.000 2.758 77 T HA 0.393 4.743 4.350 -0.000 0.000 0.285 77 T C 0.158 174.988 174.700 0.216 0.000 0.981 77 T CA -0.405 61.770 62.100 0.125 0.000 0.965 77 T CB 0.230 69.138 68.868 0.066 0.000 0.927 77 T HN 0.215 nan 8.240 nan 0.000 0.448 78 L N 4.625 125.902 121.223 0.090 0.000 2.264 78 L HA 0.456 4.796 4.340 -0.000 0.000 0.287 78 L C -0.835 176.112 176.870 0.129 0.000 1.039 78 L CA -0.903 53.994 54.840 0.096 0.000 0.829 78 L CB 0.645 42.675 42.059 -0.049 0.000 1.211 78 L HN 0.291 nan 8.230 nan 0.000 0.427 79 L N 4.657 126.016 121.223 0.226 0.000 2.280 79 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 79 L C -0.268 176.670 176.870 0.113 0.000 1.023 79 L CA -0.068 54.840 54.840 0.114 0.000 0.819 79 L CB 1.670 43.800 42.059 0.117 0.000 1.212 79 L HN 0.473 nan 8.230 nan 0.000 0.420 80 L N 4.595 125.843 121.223 0.042 0.000 2.282 80 L HA 0.446 4.786 4.340 -0.000 0.000 0.287 80 L C -0.908 175.918 176.870 -0.074 0.000 1.075 80 L CA -0.237 54.631 54.840 0.047 0.000 0.839 80 L CB -0.006 42.060 42.059 0.011 0.000 1.219 80 L HN 0.341 nan 8.230 nan 0.000 0.434 81 F N 4.318 124.265 119.950 -0.004 0.000 2.396 81 F HA 0.381 4.908 4.527 -0.000 0.000 0.343 81 F C 0.305 176.091 175.800 -0.024 0.000 1.104 81 F CA -0.285 57.706 58.000 -0.015 0.000 1.161 81 F CB 1.116 40.092 39.000 -0.041 0.000 1.146 81 F HN 0.300 nan 8.300 nan 0.000 0.522 82 K N 2.837 123.329 120.400 0.154 0.000 2.664 82 K HA 0.342 4.662 4.320 -0.000 0.000 0.234 82 K C -0.986 175.669 176.600 0.092 0.000 0.980 82 K CA -0.732 55.605 56.287 0.083 0.000 0.996 82 K CB 0.140 32.656 32.500 0.027 0.000 1.190 82 K HN 0.558 nan 8.250 nan 0.000 0.479 83 N N 3.193 121.944 118.700 0.086 0.000 2.746 83 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 83 N C 0.515 176.090 175.510 0.110 0.000 1.055 83 N CA 1.336 54.429 53.050 0.072 0.000 0.699 83 N CB -1.136 37.380 38.487 0.049 0.000 0.919 83 N HN 0.966 nan 8.380 nan 0.000 0.548 84 G N -1.282 107.613 108.800 0.158 0.000 2.196 84 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.268 84 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.268 84 G C -0.183 174.915 174.900 0.329 0.000 0.975 84 G CA 0.957 46.191 45.100 0.225 0.000 0.648 84 G HN 0.613 nan 8.290 nan 0.000 0.538 85 E N -0.622 119.737 120.200 0.265 0.000 2.212 85 E HA 0.543 4.893 4.350 -0.000 0.000 0.268 85 E C -0.173 176.448 176.600 0.035 0.000 0.902 85 E CA -1.067 55.434 56.400 0.168 0.000 0.779 85 E CB 2.592 32.346 29.700 0.090 0.000 1.172 85 E HN 0.054 nan 8.360 nan 0.000 0.409 86 V N 2.933 122.777 119.914 -0.117 0.000 2.415 86 V HA 0.065 4.185 4.120 -0.000 0.000 0.267 86 V C 0.889 176.874 176.094 -0.181 0.000 1.042 86 V CA 0.482 62.547 62.300 -0.392 0.000 1.000 86 V CB 0.473 32.075 31.823 -0.369 0.000 1.015 86 V HN 0.940 nan 8.190 nan 0.000 0.478 87 A N 4.534 127.254 122.820 -0.168 0.000 1.935 87 A HA 0.647 4.967 4.320 -0.000 0.000 0.214 87 A C 1.087 178.623 177.584 -0.079 0.000 1.178 87 A CA 1.029 53.010 52.037 -0.094 0.000 0.640 87 A CB 0.139 19.089 19.000 -0.083 0.000 0.825 87 A HN 1.203 nan 8.150 nan 0.000 0.447 88 A N -1.420 121.359 122.820 -0.069 0.000 2.566 88 A HA 0.587 4.907 4.320 -0.000 0.000 0.297 88 A C -0.419 177.252 177.584 0.144 0.000 1.059 88 A CA 0.300 52.366 52.037 0.049 0.000 0.691 88 A CB 0.635 19.639 19.000 0.006 0.000 1.282 88 A HN 0.808 nan 8.150 nan 0.000 0.401 89 T N -0.007 114.632 114.554 0.142 0.000 2.861 89 T HA 0.761 5.111 4.350 -0.000 0.000 0.287 89 T C -0.960 173.748 174.700 0.013 0.000 1.003 89 T CA -0.521 61.619 62.100 0.067 0.000 0.977 89 T CB 1.401 70.261 68.868 -0.013 0.000 0.996 89 T HN 0.827 nan 8.240 nan 0.000 0.448 90 K N 3.365 123.697 120.400 -0.114 0.000 2.581 90 K HA 0.607 4.926 4.320 -0.000 0.000 0.249 90 K C -1.658 174.836 176.600 -0.176 0.000 0.966 90 K CA -0.638 55.493 56.287 -0.260 0.000 0.811 90 K CB 1.840 33.895 32.500 -0.741 0.000 1.223 90 K HN 0.578 nan 8.250 nan 0.000 0.438 91 V N 3.269 123.114 119.914 -0.116 0.000 2.394 91 V HA 0.946 5.066 4.120 -0.000 0.000 0.282 91 V C 0.450 176.502 176.094 -0.071 0.000 1.031 91 V CA 0.189 62.447 62.300 -0.070 0.000 0.881 91 V CB 0.786 32.586 31.823 -0.039 0.000 0.982 91 V HN 0.950 nan 8.190 nan 0.000 0.451 92 G N 3.521 112.288 108.800 -0.055 0.000 2.357 92 G HA2 0.423 4.383 3.960 -0.000 0.000 0.643 92 G HA3 0.423 4.383 3.960 -0.000 0.000 0.643 92 G C -0.546 174.320 174.900 -0.057 0.000 1.358 92 G CA -0.376 44.695 45.100 -0.048 0.000 0.986 92 G HN 1.343 nan 8.290 nan 0.000 0.620 93 A N 1.021 123.816 122.820 -0.043 0.000 2.923 93 A HA 0.648 4.968 4.320 -0.000 0.000 0.306 93 A C 1.023 178.576 177.584 -0.053 0.000 1.542 93 A CA -0.215 51.795 52.037 -0.045 0.000 1.225 93 A CB -0.694 18.288 19.000 -0.030 0.000 1.147 93 A HN 0.912 nan 8.150 nan 0.000 0.542 94 L N 1.183 122.362 121.223 -0.074 0.000 2.468 94 L HA 0.251 4.591 4.340 -0.000 0.000 0.253 94 L C 1.285 178.124 176.870 -0.050 0.000 1.237 94 L CA -0.262 54.535 54.840 -0.071 0.000 0.823 94 L CB 0.315 42.311 42.059 -0.105 0.000 1.124 94 L HN 0.711 nan 8.230 nan 0.000 0.504 95 S N -0.697 114.981 115.700 -0.036 0.000 2.730 95 S HA 0.234 4.704 4.470 -0.000 0.000 0.284 95 S C 0.610 175.200 174.600 -0.017 0.000 1.153 95 S CA -0.754 57.432 58.200 -0.023 0.000 0.995 95 S CB 1.741 64.933 63.200 -0.013 0.000 1.058 95 S HN 0.565 nan 8.310 nan 0.000 0.552 96 K N 0.938 121.332 120.400 -0.009 0.000 2.113 96 K HA -0.036 4.284 4.320 -0.000 0.000 0.208 96 K C 1.938 178.549 176.600 0.019 0.000 1.047 96 K CA 2.053 58.341 56.287 0.002 0.000 0.928 96 K CB -1.228 31.277 32.500 0.008 0.000 0.716 96 K HN 0.783 nan 8.250 nan 0.000 0.446 97 G N -0.178 108.634 108.800 0.020 0.000 2.394 97 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 97 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 97 G C 1.297 176.220 174.900 0.039 0.000 1.165 97 G CA 0.535 45.654 45.100 0.033 0.000 0.784 97 G HN 0.433 nan 8.290 nan 0.000 0.535 98 Q N -0.417 119.396 119.800 0.021 0.000 2.167 98 Q HA 0.131 4.471 4.340 -0.000 0.000 0.202 98 Q C 2.486 178.513 176.000 0.045 0.000 0.970 98 Q CA 0.550 56.367 55.803 0.022 0.000 0.855 98 Q CB -0.154 28.576 28.738 -0.014 0.000 0.911 98 Q HN 0.399 nan 8.270 nan 0.000 0.438 99 L N 0.633 121.871 121.223 0.024 0.000 2.095 99 L HA -0.154 4.186 4.340 -0.000 0.000 0.204 99 L C 2.507 179.425 176.870 0.081 0.000 1.080 99 L CA 1.050 55.916 54.840 0.043 0.000 0.759 99 L CB -0.175 41.867 42.059 -0.028 0.000 0.914 99 L HN 0.168 nan 8.230 nan 0.000 0.439 100 K N 0.152 120.592 120.400 0.068 0.000 2.032 100 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 100 K C 1.803 178.493 176.600 0.149 0.000 1.048 100 K CA 1.828 58.195 56.287 0.133 0.000 0.927 100 K CB -0.004 32.583 32.500 0.144 0.000 0.712 100 K HN 0.362 nan 8.250 nan 0.000 0.441 101 E N -0.188 120.086 120.200 0.124 0.000 2.012 101 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 101 E C 1.890 178.571 176.600 0.135 0.000 1.007 101 E CA 1.583 58.052 56.400 0.115 0.000 0.816 101 E CB -0.345 29.417 29.700 0.103 0.000 0.762 101 E HN 0.314 nan 8.360 nan 0.000 0.451 102 F N 1.767 121.717 119.950 0.000 0.000 2.115 102 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 102 F C 1.952 177.745 175.800 -0.012 0.000 1.092 102 F CA 1.534 59.527 58.000 -0.013 0.000 1.245 102 F CB -0.225 38.757 39.000 -0.031 0.000 0.995 102 F HN -0.061 nan 8.300 nan 0.000 0.481 103 L N -0.304 120.898 121.223 -0.035 0.000 2.005 103 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 103 L C 2.308 179.162 176.870 -0.027 0.000 1.072 103 L CA 1.508 56.267 54.840 -0.135 0.000 0.744 103 L CB -0.942 41.010 42.059 -0.178 0.000 0.895 103 L HN 0.059 nan 8.230 nan 0.000 0.433 104 D N 0.438 120.895 120.400 0.095 0.000 2.123 104 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 104 D C 2.187 178.486 176.300 -0.002 0.000 0.992 104 D CA 1.607 55.656 54.000 0.081 0.000 0.833 104 D CB -0.059 40.796 40.800 0.093 0.000 0.954 104 D HN 0.336 nan 8.370 nan 0.000 0.455 105 A N 0.931 123.731 122.820 -0.033 0.000 1.930 105 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 105 A C 1.857 179.377 177.584 -0.106 0.000 1.175 105 A CA 1.074 53.079 52.037 -0.054 0.000 0.627 105 A CB -0.197 18.783 19.000 -0.034 0.000 0.815 105 A HN 0.132 nan 8.150 nan 0.000 0.443 106 N N -0.899 117.680 118.700 -0.202 0.000 2.280 106 N HA 0.169 4.909 4.740 -0.000 0.000 0.192 106 N C -0.199 175.222 175.510 -0.149 0.000 1.109 106 N CA 0.148 53.060 53.050 -0.229 0.000 0.855 106 N CB 0.245 38.466 38.487 -0.443 0.000 0.974 106 N HN 0.252 nan 8.380 nan 0.000 0.482 107 L N 0.000 121.166 121.223 -0.095 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 107 L CB 0.000 42.068 42.059 0.016 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502