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 1q1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNAEDLFIN LAKSLLGDDV IDVLRILLDK GTEMTDEEIA NQLNIKVNDV DATA SEQUENCE RKKLNLLEEQ GFVSYRKTRX XXSGWFIYYW KPNIDQIN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 V N 1.064 120.980 119.914 0.004 0.000 0.609 2 V HA -0.423 3.700 4.120 0.003 0.000 0.092 2 V C 0.372 176.480 176.094 0.023 0.000 1.683 2 V CA 2.286 64.594 62.300 0.013 0.000 3.346 2 V CB -2.040 29.789 31.823 0.011 0.000 0.626 2 V HN 0.840 nan 8.190 nan 0.000 0.642 3 N N 1.179 119.894 118.700 0.025 0.000 2.375 3 N HA 0.501 5.244 4.740 0.003 0.000 0.220 3 N C 0.684 176.224 175.510 0.050 0.000 1.170 3 N CA 0.902 53.974 53.050 0.037 0.000 0.833 3 N CB 0.830 39.336 38.487 0.032 0.000 1.069 3 N HN 0.859 nan 8.380 nan 0.000 0.479 4 A N 0.203 123.050 122.820 0.044 0.000 2.324 4 A HA 0.067 4.389 4.320 0.003 0.000 0.220 4 A C 1.527 179.167 177.584 0.092 0.000 1.209 4 A CA -0.115 51.954 52.037 0.053 0.000 0.918 4 A CB 0.145 19.144 19.000 -0.003 0.000 0.959 4 A HN 0.217 nan 8.150 nan 0.000 0.507 5 E N -0.127 120.125 120.200 0.087 0.000 2.445 5 E HA -0.008 4.344 4.350 0.003 0.000 0.189 5 E C -0.069 176.636 176.600 0.174 0.000 1.069 5 E CA 0.220 56.701 56.400 0.135 0.000 0.871 5 E CB 0.166 29.916 29.700 0.083 0.000 0.991 5 E HN 0.492 nan 8.360 nan 0.000 0.481 6 D N -0.498 119.998 120.400 0.160 0.000 2.409 6 D HA -0.058 4.584 4.640 0.003 0.000 0.301 6 D C 1.527 177.915 176.300 0.147 0.000 1.095 6 D CA -0.043 54.034 54.000 0.129 0.000 0.929 6 D CB -0.109 40.739 40.800 0.080 0.000 1.623 6 D HN 0.162 nan 8.370 nan 0.000 0.506 7 L N 0.718 122.033 121.223 0.153 0.000 2.549 7 L HA 0.044 4.386 4.340 0.003 0.000 0.230 7 L C 1.399 178.422 176.870 0.255 0.000 1.162 7 L CA 1.127 56.060 54.840 0.154 0.000 0.834 7 L CB -0.375 41.756 42.059 0.119 0.000 0.947 7 L HN -0.093 nan 8.230 nan 0.000 0.452 8 F N -0.353 119.658 119.950 0.102 0.000 2.343 8 F HA 0.195 4.724 4.527 0.003 0.000 0.286 8 F C 2.017 177.937 175.800 0.200 0.000 1.057 8 F CA 0.885 58.988 58.000 0.172 0.000 1.365 8 F CB -0.059 39.024 39.000 0.138 0.000 1.114 8 F HN -0.026 nan 8.300 nan 0.000 0.545 9 I N 0.640 121.289 120.570 0.132 0.000 3.176 9 I HA -0.166 4.006 4.170 0.003 0.000 0.275 9 I C 1.541 177.634 176.117 -0.040 0.000 1.298 9 I CA 0.858 62.143 61.300 -0.026 0.000 1.445 9 I CB -0.544 37.474 38.000 0.031 0.000 1.075 9 I HN 0.245 nan 8.210 nan 0.000 0.482 10 N N 1.185 119.901 118.700 0.027 0.000 2.428 10 N HA 0.000 4.742 4.740 0.003 0.000 0.181 10 N C 1.784 177.307 175.510 0.022 0.000 1.028 10 N CA 0.810 53.872 53.050 0.020 0.000 0.877 10 N CB -0.059 38.458 38.487 0.051 0.000 1.064 10 N HN 0.133 nan 8.380 nan 0.000 0.434 11 L N 0.252 121.536 121.223 0.102 0.000 2.131 11 L HA -0.044 4.298 4.340 0.003 0.000 0.210 11 L C 2.307 179.228 176.870 0.086 0.000 1.092 11 L CA 1.088 56.034 54.840 0.176 0.000 0.759 11 L CB -0.492 41.758 42.059 0.319 0.000 0.903 11 L HN 0.253 nan 8.230 nan 0.000 0.435 12 A N 0.345 123.052 122.820 -0.189 0.000 1.828 12 A HA -0.227 4.095 4.320 0.003 0.000 0.215 12 A C 2.250 179.597 177.584 -0.395 0.000 1.203 12 A CA 1.722 53.294 52.037 -0.776 0.000 0.614 12 A CB -0.482 18.012 19.000 -0.843 0.000 0.844 12 A HN 0.235 nan 8.150 nan 0.000 0.445 13 K N -0.395 119.857 120.400 -0.247 0.000 2.013 13 K HA -0.219 4.103 4.320 0.003 0.000 0.225 13 K C 2.249 178.779 176.600 -0.115 0.000 1.056 13 K CA 1.897 58.090 56.287 -0.157 0.000 0.971 13 K CB -0.537 31.904 32.500 -0.098 0.000 0.731 13 K HN 0.414 nan 8.250 nan 0.000 0.450 14 S N 0.045 115.703 115.700 -0.071 0.000 2.559 14 S HA -0.090 4.382 4.470 0.003 0.000 0.250 14 S C 1.423 176.002 174.600 -0.036 0.000 0.977 14 S CA 0.860 59.038 58.200 -0.036 0.000 0.958 14 S CB -0.081 63.117 63.200 -0.004 0.000 0.751 14 S HN 0.223 nan 8.310 nan 0.000 0.534 15 L N -1.058 120.119 121.223 -0.076 0.000 2.600 15 L HA 0.427 4.769 4.340 0.003 0.000 0.213 15 L C 0.615 177.425 176.870 -0.100 0.000 1.045 15 L CA 0.129 54.932 54.840 -0.062 0.000 0.863 15 L CB 0.140 42.182 42.059 -0.030 0.000 1.189 15 L HN 0.200 nan 8.230 nan 0.000 0.484 16 L N -2.173 118.948 121.223 -0.169 0.000 2.305 16 L HA 0.578 4.920 4.340 0.003 0.000 0.261 16 L C 1.073 177.862 176.870 -0.135 0.000 1.100 16 L CA -0.602 54.144 54.840 -0.156 0.000 1.073 16 L CB 0.204 42.133 42.059 -0.216 0.000 1.656 16 L HN -0.061 nan 8.230 nan 0.000 0.536 17 G N -0.793 107.930 108.800 -0.127 0.000 2.679 17 G HA2 0.058 4.020 3.960 0.003 0.000 0.158 17 G HA3 0.058 4.020 3.960 0.003 0.000 0.158 17 G C -0.343 174.488 174.900 -0.114 0.000 1.702 17 G CA 0.668 45.706 45.100 -0.105 0.000 1.041 17 G HN 0.717 nan 8.290 nan 0.000 0.507 18 D N -2.152 118.188 120.400 -0.101 0.000 2.186 18 D HA 0.119 4.761 4.640 0.003 0.000 0.316 18 D C 1.473 177.717 176.300 -0.093 0.000 1.071 18 D CA -0.182 53.762 54.000 -0.094 0.000 0.869 18 D CB 0.234 40.992 40.800 -0.070 0.000 1.623 18 D HN 0.174 nan 8.370 nan 0.000 0.531 19 D N 0.346 120.693 120.400 -0.089 0.000 2.182 19 D HA -0.099 4.543 4.640 0.003 0.000 0.201 19 D C 1.970 178.207 176.300 -0.105 0.000 0.986 19 D CA 0.687 54.636 54.000 -0.086 0.000 0.847 19 D CB 0.193 40.943 40.800 -0.083 0.000 0.942 19 D HN 0.040 nan 8.370 nan 0.000 0.467 20 V N 0.198 120.035 119.914 -0.128 0.000 2.302 20 V HA -0.163 3.959 4.120 0.003 0.000 0.243 20 V C 2.112 178.109 176.094 -0.161 0.000 1.036 20 V CA 0.818 63.023 62.300 -0.158 0.000 1.020 20 V CB -0.231 31.474 31.823 -0.196 0.000 0.657 20 V HN 0.115 nan 8.190 nan 0.000 0.453 21 I N 0.714 121.183 120.570 -0.168 0.000 2.300 21 I HA -0.292 3.880 4.170 0.003 0.000 0.252 21 I C 2.118 178.177 176.117 -0.096 0.000 1.119 21 I CA 1.652 62.861 61.300 -0.152 0.000 1.384 21 I CB -0.672 37.248 38.000 -0.133 0.000 1.062 21 I HN 0.411 nan 8.210 nan 0.000 0.426 22 D N -0.265 120.085 120.400 -0.083 0.000 2.144 22 D HA -0.126 4.516 4.640 0.003 0.000 0.199 22 D C 2.428 178.697 176.300 -0.052 0.000 0.984 22 D CA 1.226 55.192 54.000 -0.058 0.000 0.834 22 D CB -0.131 40.635 40.800 -0.057 0.000 0.955 22 D HN 0.235 nan 8.370 nan 0.000 0.465 23 V N 1.338 121.208 119.914 -0.074 0.000 2.270 23 V HA -0.208 3.915 4.120 0.003 0.000 0.245 23 V C 2.529 178.605 176.094 -0.030 0.000 1.043 23 V CA 0.930 63.188 62.300 -0.070 0.000 1.014 23 V CB -0.391 31.361 31.823 -0.118 0.000 0.645 23 V HN 0.098 nan 8.190 nan 0.000 0.447 24 L N -0.036 121.164 121.223 -0.037 0.000 2.137 24 L HA -0.191 4.151 4.340 0.003 0.000 0.213 24 L C 2.578 179.497 176.870 0.081 0.000 1.085 24 L CA 1.864 56.723 54.840 0.031 0.000 0.760 24 L CB -0.705 41.326 42.059 -0.047 0.000 0.893 24 L HN 0.214 nan 8.230 nan 0.000 0.434 25 R N -0.422 120.100 120.500 0.037 0.000 2.109 25 R HA -0.153 4.189 4.340 0.003 0.000 0.227 25 R C 2.159 178.494 176.300 0.059 0.000 1.132 25 R CA 1.873 58.003 56.100 0.050 0.000 0.907 25 R CB -1.293 29.019 30.300 0.019 0.000 0.825 25 R HN 0.277 nan 8.270 nan 0.000 0.432 26 I N 1.515 122.108 120.570 0.038 0.000 2.182 26 I HA -0.319 3.853 4.170 0.003 0.000 0.248 26 I C 2.483 178.641 176.117 0.068 0.000 1.073 26 I CA 1.336 62.661 61.300 0.042 0.000 1.335 26 I CB -0.714 37.302 38.000 0.027 0.000 1.031 26 I HN 0.126 nan 8.210 nan 0.000 0.420 27 L N -0.795 120.481 121.223 0.087 0.000 1.961 27 L HA -0.240 4.102 4.340 0.003 0.000 0.210 27 L C 2.497 179.440 176.870 0.121 0.000 1.072 27 L CA 1.497 56.410 54.840 0.123 0.000 0.749 27 L CB -0.699 41.458 42.059 0.163 0.000 0.889 27 L HN 0.213 nan 8.230 nan 0.000 0.432 28 L N -0.373 120.932 121.223 0.138 0.000 2.263 28 L HA -0.271 4.071 4.340 0.003 0.000 0.216 28 L C 2.138 179.058 176.870 0.083 0.000 1.111 28 L CA 0.979 55.894 54.840 0.125 0.000 0.773 28 L CB -0.666 41.491 42.059 0.162 0.000 0.906 28 L HN 0.416 nan 8.230 nan 0.000 0.439 29 D N -0.111 120.334 120.400 0.075 0.000 2.113 29 D HA -0.164 4.478 4.640 0.003 0.000 0.206 29 D C 1.979 178.310 176.300 0.053 0.000 0.979 29 D CA 0.843 54.876 54.000 0.056 0.000 0.862 29 D CB -0.189 40.640 40.800 0.048 0.000 1.013 29 D HN 0.151 nan 8.370 nan 0.000 0.455 30 K N 0.379 120.815 120.400 0.058 0.000 2.127 30 K HA -0.200 4.122 4.320 0.003 0.000 0.208 30 K C 1.161 177.795 176.600 0.056 0.000 1.047 30 K CA 1.753 58.075 56.287 0.058 0.000 0.927 30 K CB -0.227 32.316 32.500 0.070 0.000 0.716 30 K HN 0.326 nan 8.250 nan 0.000 0.450 31 G N -0.091 108.746 108.800 0.061 0.000 2.155 31 G HA2 -0.240 3.722 3.960 0.003 0.000 0.257 31 G HA3 -0.240 3.722 3.960 0.003 0.000 0.257 31 G C -0.044 174.888 174.900 0.052 0.000 0.983 31 G CA 0.865 45.995 45.100 0.051 0.000 0.676 31 G HN 0.458 nan 8.290 nan 0.000 0.528 32 T N -0.373 114.224 114.554 0.071 0.000 2.853 32 T HA 0.491 4.843 4.350 0.003 0.000 0.311 32 T C -0.309 174.460 174.700 0.114 0.000 1.307 32 T CA -0.614 61.530 62.100 0.073 0.000 1.019 32 T CB 1.798 70.701 68.868 0.058 0.000 1.264 32 T HN 0.406 nan 8.240 nan 0.000 0.497 33 E N 1.652 121.927 120.200 0.126 0.000 2.641 33 E HA 0.096 4.448 4.350 0.003 0.000 0.272 33 E C -0.410 176.349 176.600 0.265 0.000 0.990 33 E CA 0.490 57.016 56.400 0.210 0.000 0.971 33 E CB 0.260 30.085 29.700 0.209 0.000 0.967 33 E HN 0.398 nan 8.360 nan 0.000 0.464 34 M N 0.831 120.620 119.600 0.316 0.000 2.664 34 M HA 0.356 4.838 4.480 0.003 0.000 0.279 34 M C -0.503 175.957 176.300 0.267 0.000 1.275 34 M CA -0.786 54.667 55.300 0.256 0.000 0.829 34 M CB 2.746 35.459 32.600 0.188 0.000 1.727 34 M HN 0.462 nan 8.290 nan 0.000 0.459 35 T N -0.062 114.570 114.554 0.130 0.000 2.881 35 T HA 0.232 4.584 4.350 0.003 0.000 0.290 35 T C 0.491 175.225 174.700 0.057 0.000 1.000 35 T CA -0.491 61.662 62.100 0.088 0.000 0.978 35 T CB 0.856 69.589 68.868 -0.226 0.000 0.997 35 T HN 0.838 nan 8.240 nan 0.000 0.443 36 D N 3.711 124.147 120.400 0.060 0.000 2.558 36 D HA -0.329 4.313 4.640 0.003 0.000 0.190 36 D C 1.197 177.466 176.300 -0.053 0.000 1.047 36 D CA 2.235 56.195 54.000 -0.068 0.000 0.880 36 D CB -0.368 40.376 40.800 -0.095 0.000 0.926 36 D HN 0.856 nan 8.370 nan 0.000 0.465 37 E N 0.874 121.048 120.200 -0.043 0.000 2.019 37 E HA -0.233 4.119 4.350 0.003 0.000 0.208 37 E C 2.284 178.872 176.600 -0.021 0.000 1.030 37 E CA 1.490 57.868 56.400 -0.037 0.000 0.856 37 E CB -0.302 29.375 29.700 -0.037 0.000 0.781 37 E HN 0.476 nan 8.360 nan 0.000 0.471 38 E N 0.495 120.692 120.200 -0.005 0.000 2.055 38 E HA -0.250 4.102 4.350 0.003 0.000 0.209 38 E C 2.204 178.809 176.600 0.008 0.000 1.036 38 E CA 1.604 58.012 56.400 0.014 0.000 0.849 38 E CB -0.370 29.355 29.700 0.042 0.000 0.767 38 E HN 0.291 nan 8.360 nan 0.000 0.461 39 I N 0.468 121.041 120.570 0.005 0.000 2.623 39 I HA -0.276 3.896 4.170 0.003 0.000 0.261 39 I C 2.252 178.350 176.117 -0.032 0.000 1.204 39 I CA 0.876 62.169 61.300 -0.012 0.000 1.444 39 I CB -0.265 37.713 38.000 -0.036 0.000 1.094 39 I HN 0.115 nan 8.210 nan 0.000 0.451 40 A N 0.227 123.026 122.820 -0.035 0.000 1.973 40 A HA -0.051 4.271 4.320 0.003 0.000 0.210 40 A C 2.186 179.755 177.584 -0.025 0.000 1.200 40 A CA 0.525 52.538 52.037 -0.040 0.000 0.707 40 A CB -0.386 18.584 19.000 -0.051 0.000 0.862 40 A HN 0.359 nan 8.150 nan 0.000 0.461 41 N N 0.546 119.237 118.700 -0.016 0.000 2.092 41 N HA -0.124 4.618 4.740 0.003 0.000 0.189 41 N C 1.062 176.570 175.510 -0.004 0.000 1.040 41 N CA 1.300 54.345 53.050 -0.008 0.000 0.845 41 N CB -0.249 38.238 38.487 -0.001 0.000 1.017 41 N HN 0.575 nan 8.380 nan 0.000 0.426 42 Q N 0.321 120.122 119.800 0.001 0.000 2.259 42 Q HA 0.167 4.509 4.340 0.003 0.000 0.228 42 Q C 0.895 176.895 176.000 0.000 0.000 0.909 42 Q CA 0.003 55.809 55.803 0.005 0.000 0.948 42 Q CB 0.607 29.353 28.738 0.013 0.000 1.041 42 Q HN 0.425 nan 8.270 nan 0.000 0.445 43 L N -0.984 120.234 121.223 -0.008 0.000 2.718 43 L HA 0.133 4.475 4.340 0.003 0.000 0.247 43 L C -0.835 176.025 176.870 -0.017 0.000 1.028 43 L CA -0.023 54.810 54.840 -0.013 0.000 1.031 43 L CB 0.779 42.825 42.059 -0.021 0.000 1.910 43 L HN 0.254 nan 8.230 nan 0.000 0.526 44 N N 1.283 119.972 118.700 -0.019 0.000 2.468 44 N HA -0.076 4.666 4.740 0.003 0.000 0.274 44 N C -1.080 174.414 175.510 -0.027 0.000 1.380 44 N CA 0.940 53.978 53.050 -0.020 0.000 0.782 44 N CB -1.028 37.450 38.487 -0.015 0.000 0.898 44 N HN 0.468 nan 8.380 nan 0.000 0.496 45 I N -3.965 116.586 120.570 -0.032 0.000 2.614 45 I HA 0.286 4.458 4.170 0.003 0.000 0.300 45 I C -0.742 175.349 176.117 -0.043 0.000 1.825 45 I CA -1.306 59.970 61.300 -0.039 0.000 0.951 45 I CB 1.352 39.324 38.000 -0.048 0.000 1.487 45 I HN 0.010 nan 8.210 nan 0.000 0.581 46 K N 2.118 122.492 120.400 -0.045 0.000 2.453 46 K HA 0.170 4.492 4.320 0.003 0.000 0.280 46 K C 0.968 177.531 176.600 -0.061 0.000 1.045 46 K CA -0.094 56.164 56.287 -0.047 0.000 1.059 46 K CB 1.387 33.860 32.500 -0.045 0.000 0.901 46 K HN 0.520 nan 8.250 nan 0.000 0.475 47 V N 3.007 122.886 119.914 -0.060 0.000 2.688 47 V HA -0.291 3.831 4.120 0.003 0.000 0.256 47 V C 1.874 177.913 176.094 -0.093 0.000 1.084 47 V CA 1.699 63.954 62.300 -0.075 0.000 1.103 47 V CB -0.795 30.989 31.823 -0.066 0.000 0.688 47 V HN 0.791 nan 8.190 nan 0.000 0.480 48 N N 0.329 118.981 118.700 -0.080 0.000 2.109 48 N HA -0.194 4.548 4.740 0.003 0.000 0.188 48 N C 1.709 177.159 175.510 -0.100 0.000 1.034 48 N CA 1.459 54.458 53.050 -0.086 0.000 0.846 48 N CB -0.072 38.376 38.487 -0.065 0.000 1.010 48 N HN 0.538 nan 8.380 nan 0.000 0.425 49 D N 0.139 120.485 120.400 -0.090 0.000 2.310 49 D HA -0.060 4.582 4.640 0.003 0.000 0.212 49 D C 1.699 177.925 176.300 -0.123 0.000 0.965 49 D CA 0.377 54.319 54.000 -0.096 0.000 0.879 49 D CB 0.299 41.052 40.800 -0.078 0.000 0.921 49 D HN 0.011 nan 8.370 nan 0.000 0.510 50 V N 0.353 120.188 119.914 -0.131 0.000 2.346 50 V HA -0.106 4.016 4.120 0.003 0.000 0.244 50 V C 2.438 178.388 176.094 -0.239 0.000 1.037 50 V CA 1.444 63.645 62.300 -0.165 0.000 1.029 50 V CB -0.413 31.324 31.823 -0.144 0.000 0.663 50 V HN 0.215 nan 8.190 nan 0.000 0.454 51 R N 0.195 120.557 120.500 -0.231 0.000 2.148 51 R HA -0.077 4.265 4.340 0.003 0.000 0.223 51 R C 2.296 178.430 176.300 -0.275 0.000 1.088 51 R CA 0.867 56.788 56.100 -0.299 0.000 0.985 51 R CB -0.264 29.903 30.300 -0.221 0.000 0.880 51 R HN 0.500 nan 8.270 nan 0.000 0.451 52 K N 1.007 121.288 120.400 -0.198 0.000 2.057 52 K HA -0.116 4.206 4.320 0.003 0.000 0.206 52 K C 1.975 178.468 176.600 -0.178 0.000 1.050 52 K CA 1.318 57.509 56.287 -0.161 0.000 0.935 52 K CB 0.049 32.478 32.500 -0.119 0.000 0.715 52 K HN 0.060 nan 8.250 nan 0.000 0.439 53 K N 0.945 121.227 120.400 -0.197 0.000 1.984 53 K HA -0.082 4.240 4.320 0.003 0.000 0.209 53 K C 2.084 178.534 176.600 -0.250 0.000 1.046 53 K CA 1.174 57.343 56.287 -0.196 0.000 0.934 53 K CB -0.235 32.154 32.500 -0.185 0.000 0.717 53 K HN 0.002 nan 8.250 nan 0.000 0.438 54 L N 1.516 122.508 121.223 -0.385 0.000 2.010 54 L HA -0.324 4.018 4.340 0.003 0.000 0.219 54 L C 1.871 178.489 176.870 -0.420 0.000 1.077 54 L CA 1.324 55.811 54.840 -0.588 0.000 0.773 54 L CB -0.711 40.605 42.059 -1.238 0.000 0.892 54 L HN 0.300 nan 8.230 nan 0.000 0.436 55 N N -0.256 118.249 118.700 -0.325 0.000 2.309 55 N HA -0.117 4.625 4.740 0.003 0.000 0.182 55 N C 1.879 177.374 175.510 -0.026 0.000 1.018 55 N CA 0.990 53.978 53.050 -0.103 0.000 0.876 55 N CB -0.268 38.169 38.487 -0.083 0.000 0.972 55 N HN 0.333 nan 8.380 nan 0.000 0.434 56 L N 0.164 121.344 121.223 -0.072 0.000 2.072 56 L HA -0.046 4.296 4.340 0.003 0.000 0.205 56 L C 2.034 178.900 176.870 -0.007 0.000 1.079 56 L CA 0.740 55.554 54.840 -0.044 0.000 0.752 56 L CB -0.201 41.808 42.059 -0.084 0.000 0.906 56 L HN 0.086 nan 8.230 nan 0.000 0.436 57 L N -0.833 120.375 121.223 -0.024 0.000 2.023 57 L HA -0.188 4.154 4.340 0.003 0.000 0.205 57 L C 2.712 179.712 176.870 0.218 0.000 1.073 57 L CA 1.049 55.919 54.840 0.051 0.000 0.745 57 L CB -0.693 41.366 42.059 -0.001 0.000 0.900 57 L HN 0.258 nan 8.230 nan 0.000 0.435 58 E N 0.883 121.205 120.200 0.202 0.000 2.108 58 E HA -0.351 4.001 4.350 0.003 0.000 0.203 58 E C 1.944 178.696 176.600 0.252 0.000 1.022 58 E CA 2.161 58.751 56.400 0.316 0.000 0.823 58 E CB -0.149 29.817 29.700 0.443 0.000 0.744 58 E HN 0.577 nan 8.360 nan 0.000 0.456 59 E N -0.625 119.687 120.200 0.186 0.000 2.118 59 E HA -0.222 4.130 4.350 0.003 0.000 0.195 59 E C 1.906 178.597 176.600 0.152 0.000 0.992 59 E CA 1.243 57.731 56.400 0.147 0.000 0.804 59 E CB 0.102 29.860 29.700 0.097 0.000 0.741 59 E HN 0.250 nan 8.360 nan 0.000 0.458 60 Q N -0.930 118.993 119.800 0.205 0.000 2.212 60 Q HA 0.067 4.409 4.340 0.003 0.000 0.199 60 Q C 1.364 177.475 176.000 0.185 0.000 0.950 60 Q CA 1.168 57.123 55.803 0.254 0.000 0.863 60 Q CB 0.865 29.871 28.738 0.447 0.000 0.944 60 Q HN 0.456 nan 8.270 nan 0.000 0.465 61 G N 0.165 109.096 108.800 0.219 0.000 2.181 61 G HA2 -0.178 3.784 3.960 0.003 0.000 0.152 61 G HA3 -0.178 3.784 3.960 0.003 0.000 0.152 61 G C 0.011 174.917 174.900 0.010 0.000 1.026 61 G CA -0.231 44.919 45.100 0.084 0.000 0.699 61 G HN 0.250 nan 8.290 nan 0.000 0.497 62 F N -0.218 119.824 119.950 0.155 0.000 2.695 62 F HA 0.582 5.111 4.527 0.003 0.000 0.303 62 F C 1.015 177.018 175.800 0.339 0.000 1.091 62 F CA -0.198 57.926 58.000 0.206 0.000 1.300 62 F CB 1.100 39.999 39.000 -0.168 0.000 1.071 62 F HN 0.129 nan 8.300 nan 0.000 0.578 63 V N -1.336 118.832 119.914 0.424 0.000 3.147 63 V HA 0.464 4.586 4.120 0.003 0.000 0.299 63 V C -0.755 175.584 176.094 0.408 0.000 1.302 63 V CA -0.945 61.610 62.300 0.425 0.000 1.015 63 V CB 2.328 34.419 31.823 0.447 0.000 1.086 63 V HN -0.091 nan 8.190 nan 0.000 0.437 64 S N 1.359 117.281 115.700 0.370 0.000 2.548 64 S HA 0.842 5.314 4.470 0.003 0.000 0.286 64 S C -1.494 173.193 174.600 0.144 0.000 1.098 64 S CA -0.546 57.788 58.200 0.223 0.000 0.930 64 S CB 1.820 65.061 63.200 0.068 0.000 1.070 64 S HN 0.792 nan 8.310 nan 0.000 0.480 65 Y N 0.446 120.627 120.300 -0.199 0.000 2.659 65 Y HA 0.877 5.429 4.550 0.004 0.000 0.333 65 Y C -0.440 175.292 175.900 -0.280 0.000 1.064 65 Y CA -1.429 56.328 58.100 -0.571 0.000 1.141 65 Y CB 1.053 38.592 38.460 -1.535 0.000 1.316 65 Y HN 0.693 nan 8.280 nan 0.000 0.509 66 R N 1.235 121.660 120.500 -0.125 0.000 2.508 66 R HA 0.405 4.747 4.340 0.003 0.000 0.283 66 R C -2.222 174.084 176.300 0.010 0.000 1.120 66 R CA -0.966 55.072 56.100 -0.103 0.000 0.958 66 R CB 1.425 31.666 30.300 -0.098 0.000 1.215 66 R HN 0.856 nan 8.270 nan 0.000 0.427 67 K N 2.358 122.709 120.400 -0.081 0.000 2.253 67 K HA 0.385 4.707 4.320 0.003 0.000 0.277 67 K C -1.117 175.426 176.600 -0.094 0.000 1.053 67 K CA -0.531 55.601 56.287 -0.258 0.000 0.892 67 K CB 1.982 34.076 32.500 -0.676 0.000 1.102 67 K HN 0.434 nan 8.250 nan 0.000 0.469 68 T N 3.400 117.958 114.554 0.006 0.000 2.847 68 T HA 0.289 4.641 4.350 0.003 0.000 0.291 68 T C -0.172 174.576 174.700 0.080 0.000 0.998 68 T CA -0.800 61.318 62.100 0.030 0.000 0.967 68 T CB 0.930 69.801 68.868 0.005 0.000 0.954 68 T HN 0.532 nan 8.240 nan 0.000 0.441 74 G N 1.572 110.368 108.800 -0.007 0.000 2.168 74 G HA2 0.237 4.200 3.960 0.003 0.000 0.240 74 G HA3 0.237 4.200 3.960 0.003 0.000 0.240 74 G C -0.030 174.958 174.900 0.146 0.000 1.080 74 G CA 0.479 45.578 45.100 0.000 0.000 0.877 74 G HN 1.156 nan 8.290 nan 0.000 0.446 75 W N 1.140 122.492 121.300 0.086 0.000 3.128 75 W HA -0.103 4.558 4.660 0.002 0.000 0.309 75 W C 0.300 176.845 176.519 0.043 0.000 0.726 75 W CA -1.443 55.947 57.345 0.075 0.000 0.509 75 W CB -0.746 28.692 29.460 -0.037 0.000 2.783 75 W HN 0.864 nan 8.180 nan 0.000 0.426 76 F N 3.450 123.516 119.950 0.194 0.000 2.518 76 F HA 0.730 5.260 4.527 0.005 0.000 0.359 76 F C 0.145 175.940 175.800 -0.008 0.000 1.118 76 F CA -0.169 57.850 58.000 0.032 0.000 1.287 76 F CB 0.391 39.359 39.000 -0.053 0.000 1.132 76 F HN 0.047 nan 8.300 nan 0.000 0.587 77 I N 3.156 123.677 120.570 -0.082 0.000 2.686 77 I HA 0.318 4.490 4.170 0.003 0.000 0.295 77 I C -1.331 174.740 176.117 -0.077 0.000 1.114 77 I CA -1.024 60.196 61.300 -0.133 0.000 1.038 77 I CB 2.027 40.007 38.000 -0.033 0.000 1.238 77 I HN 0.555 nan 8.210 nan 0.000 0.420 78 Y N 3.974 124.209 120.300 -0.109 0.000 2.360 78 Y HA 0.544 5.096 4.550 0.002 0.000 0.337 78 Y C -0.813 174.924 175.900 -0.271 0.000 1.039 78 Y CA -0.521 57.523 58.100 -0.094 0.000 1.109 78 Y CB 1.253 39.633 38.460 -0.134 0.000 1.201 78 Y HN 0.294 nan 8.280 nan 0.000 0.458 79 Y N 0.988 121.203 120.300 -0.141 0.000 2.409 79 Y HA 0.415 4.967 4.550 0.003 0.000 0.343 79 Y C -1.074 174.642 175.900 -0.306 0.000 0.973 79 Y CA -1.396 56.643 58.100 -0.101 0.000 1.064 79 Y CB 1.255 39.705 38.460 -0.018 0.000 1.207 79 Y HN 0.580 nan 8.280 nan 0.000 0.452 80 W N 2.577 124.045 121.300 0.281 0.000 2.578 80 W HA 0.762 5.423 4.660 0.002 0.000 0.346 80 W C -0.399 176.238 176.519 0.196 0.000 1.075 80 W CA -0.875 56.611 57.345 0.234 0.000 1.233 80 W CB 1.456 31.016 29.460 0.166 0.000 1.358 80 W HN 0.214 nan 8.180 nan 0.000 0.574 81 K N 1.335 121.969 120.400 0.389 0.000 2.536 81 K HA 0.467 4.789 4.320 0.003 0.000 0.269 81 K C -2.900 173.867 176.600 0.280 0.000 0.965 81 K CA -1.952 54.492 56.287 0.262 0.000 0.860 81 K CB 2.504 35.099 32.500 0.159 0.000 1.423 81 K HN -0.010 nan 8.250 nan 0.000 0.438 82 P HA 0.259 nan 4.420 nan 0.000 0.293 82 P C -1.003 176.383 177.300 0.143 0.000 1.313 82 P CA -0.577 62.689 63.100 0.276 0.000 0.787 82 P CB 0.616 32.470 31.700 0.258 0.000 0.910 83 N N 2.839 121.660 118.700 0.202 0.000 2.542 83 N HA 0.006 4.748 4.740 0.003 0.000 0.234 83 N C 1.258 176.674 175.510 -0.157 0.000 1.257 83 N CA 0.120 53.203 53.050 0.055 0.000 0.883 83 N CB -0.677 37.873 38.487 0.104 0.000 1.197 83 N HN 0.502 nan 8.380 nan 0.000 0.488 84 I N -0.180 120.139 120.570 -0.419 0.000 2.202 84 I HA -0.245 3.927 4.170 0.003 0.000 0.242 84 I C 1.475 177.397 176.117 -0.325 0.000 1.091 84 I CA 1.419 62.295 61.300 -0.707 0.000 1.368 84 I CB 0.184 37.688 38.000 -0.827 0.000 1.058 84 I HN 0.028 nan 8.210 nan 0.000 0.410 85 D N 0.493 120.776 120.400 -0.195 0.000 2.190 85 D HA -0.252 4.390 4.640 0.003 0.000 0.200 85 D C 2.126 178.367 176.300 -0.099 0.000 0.992 85 D CA 1.418 55.346 54.000 -0.119 0.000 0.854 85 D CB -0.088 40.666 40.800 -0.077 0.000 0.936 85 D HN 0.584 nan 8.370 nan 0.000 0.462 86 Q N -0.330 119.411 119.800 -0.097 0.000 2.297 86 Q HA -0.052 4.290 4.340 0.003 0.000 0.204 86 Q C 1.998 177.953 176.000 -0.075 0.000 0.962 86 Q CA 0.173 55.935 55.803 -0.069 0.000 0.879 86 Q CB 0.303 29.012 28.738 -0.048 0.000 0.947 86 Q HN 0.249 nan 8.270 nan 0.000 0.462 87 I N 1.096 121.596 120.570 -0.116 0.000 2.916 87 I HA -0.087 4.085 4.170 0.003 0.000 0.267 87 I C 0.270 176.347 176.117 -0.066 0.000 1.263 87 I CA 0.833 62.077 61.300 -0.093 0.000 1.471 87 I CB -0.539 37.372 38.000 -0.148 0.000 1.089 87 I HN 0.196 nan 8.210 nan 0.000 0.468 88 N N 0.000 118.657 118.700 -0.072 0.000 1.763 88 N HA 0.000 4.742 4.740 0.003 0.000 0.220 88 N CA 0.000 53.020 53.050 -0.049 0.000 0.885 88 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 88 N HN 0.000 nan 8.380 nan 0.000 0.667