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 3fgx_1_A DATA FIRST_RESID 9 DATA SEQUENCE NTDELKQKYG RVYEIRIEGX XXXXXXXAEF VFYFTRPKVS DISRFTKELN DATA SEQUENCE SKPDMAMKNL TFSCIVPEQE EELRQAAEEF PGLTFNTASR LMEIVGASAA DATA SEQUENCE TSLK 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.428 175.510 -0.137 0.000 1.280 9 N CA 0.000 53.001 53.050 -0.083 0.000 0.885 9 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 10 T N -0.519 113.922 114.554 -0.188 0.000 2.822 10 T HA -0.208 4.163 4.350 0.036 0.000 0.270 10 T C 1.136 175.758 174.700 -0.130 0.000 1.064 10 T CA 2.004 63.964 62.100 -0.233 0.000 1.131 10 T CB -0.297 68.456 68.868 -0.193 0.000 0.858 10 T HN 0.461 nan 8.240 nan 0.000 0.483 11 D N 0.940 121.288 120.400 -0.088 0.000 2.137 11 D HA -0.129 4.532 4.640 0.036 0.000 0.189 11 D C 2.173 178.437 176.300 -0.059 0.000 0.998 11 D CA 1.596 55.559 54.000 -0.062 0.000 0.839 11 D CB -0.140 40.632 40.800 -0.048 0.000 0.962 11 D HN 0.525 nan 8.370 nan 0.000 0.446 12 E N -0.206 119.958 120.200 -0.060 0.000 2.047 12 E HA -0.120 4.251 4.350 0.036 0.000 0.191 12 E C 2.511 179.079 176.600 -0.054 0.000 0.987 12 E CA 0.303 56.668 56.400 -0.058 0.000 0.799 12 E CB -0.122 29.545 29.700 -0.054 0.000 0.752 12 E HN 0.311 nan 8.360 nan 0.000 0.449 13 L N 1.166 122.366 121.223 -0.039 0.000 1.991 13 L HA -0.331 4.031 4.340 0.036 0.000 0.221 13 L C 2.567 179.480 176.870 0.071 0.000 1.079 13 L CA 1.720 56.588 54.840 0.047 0.000 0.778 13 L CB -0.534 41.477 42.059 -0.080 0.000 0.893 13 L HN 0.135 nan 8.230 nan 0.000 0.437 14 K N -0.564 119.832 120.400 -0.007 0.000 1.991 14 K HA -0.263 4.078 4.320 0.036 0.000 0.212 14 K C 2.127 178.724 176.600 -0.005 0.000 1.049 14 K CA 1.827 58.111 56.287 -0.005 0.000 0.932 14 K CB -0.208 32.270 32.500 -0.038 0.000 0.717 14 K HN 0.293 nan 8.250 nan 0.000 0.441 15 Q N 0.535 120.314 119.800 -0.034 0.000 1.978 15 Q HA -0.275 4.087 4.340 0.036 0.000 0.211 15 Q C 2.185 178.143 176.000 -0.070 0.000 1.013 15 Q CA 2.239 58.013 55.803 -0.049 0.000 0.869 15 Q CB -0.136 28.565 28.738 -0.061 0.000 0.953 15 Q HN 0.187 nan 8.270 nan 0.000 0.415 16 K N -0.774 119.543 120.400 -0.137 0.000 2.097 16 K HA -0.161 4.180 4.320 0.036 0.000 0.205 16 K C 1.208 177.605 176.600 -0.339 0.000 1.050 16 K CA 1.407 57.515 56.287 -0.297 0.000 0.938 16 K CB 0.081 32.281 32.500 -0.501 0.000 0.718 16 K HN 0.305 nan 8.250 nan 0.000 0.442 17 Y N -1.220 119.079 120.300 -0.001 0.000 2.444 17 Y HA 0.207 4.780 4.550 0.038 0.000 0.249 17 Y C 1.435 177.350 175.900 0.025 0.000 1.134 17 Y CA -0.030 58.082 58.100 0.019 0.000 1.261 17 Y CB 1.428 39.908 38.460 0.033 0.000 1.143 17 Y HN 0.350 nan 8.280 nan 0.000 0.523 18 G N 1.812 110.685 108.800 0.122 0.000 5.259 18 G HA2 -0.297 3.685 3.960 0.036 0.000 0.288 18 G HA3 -0.297 3.685 3.960 0.036 0.000 0.288 18 G C 0.054 174.984 174.900 0.050 0.000 1.534 18 G CA -0.046 45.099 45.100 0.075 0.000 1.031 18 G HN 0.314 nan 8.290 nan 0.000 0.724 19 R N 0.072 120.615 120.500 0.072 0.000 2.412 19 R HA 0.716 5.077 4.340 0.036 0.000 0.304 19 R C -0.775 175.498 176.300 -0.046 0.000 1.066 19 R CA -0.808 55.276 56.100 -0.027 0.000 0.923 19 R CB 2.192 32.507 30.300 0.026 0.000 1.156 19 R HN 0.451 nan 8.270 nan 0.000 0.513 20 V N 2.663 122.461 119.914 -0.193 0.000 2.850 20 V HA 0.533 4.675 4.120 0.036 0.000 0.315 20 V C -0.829 175.096 176.094 -0.281 0.000 1.064 20 V CA -0.940 61.340 62.300 -0.033 0.000 0.979 20 V CB 1.292 33.134 31.823 0.031 0.000 1.039 20 V HN 0.542 nan 8.190 nan 0.000 0.452 21 Y N 0.475 120.906 120.300 0.218 0.000 2.406 21 Y HA 0.516 5.089 4.550 0.039 0.000 0.340 21 Y C 0.016 176.110 175.900 0.323 0.000 0.975 21 Y CA -0.831 57.410 58.100 0.234 0.000 1.056 21 Y CB 1.594 40.160 38.460 0.176 0.000 1.210 21 Y HN 0.634 nan 8.280 nan 0.000 0.448 22 E N 3.903 124.320 120.200 0.362 0.000 2.231 22 E HA 0.589 4.960 4.350 0.036 0.000 0.277 22 E C -1.485 175.183 176.600 0.113 0.000 0.999 22 E CA -0.477 55.998 56.400 0.124 0.000 0.827 22 E CB 1.219 31.003 29.700 0.140 0.000 1.101 22 E HN 0.779 nan 8.360 nan 0.000 0.393 23 I N 4.302 124.900 120.570 0.045 0.000 2.497 23 I HA 0.315 4.506 4.170 0.036 0.000 0.284 23 I C 0.116 176.245 176.117 0.021 0.000 1.060 23 I CA -0.604 60.746 61.300 0.084 0.000 1.071 23 I CB 1.695 39.799 38.000 0.174 0.000 1.216 23 I HN 0.300 nan 8.210 nan 0.000 0.442 24 R N 6.335 126.830 120.500 -0.009 0.000 2.490 24 R HA 0.707 5.069 4.340 0.036 0.000 0.278 24 R C -0.767 175.551 176.300 0.030 0.000 1.069 24 R CA -0.316 55.772 56.100 -0.021 0.000 1.080 24 R CB 1.267 31.549 30.300 -0.031 0.000 1.030 24 R HN 0.520 nan 8.270 nan 0.000 0.491 25 I N 1.313 121.913 120.570 0.051 0.000 2.722 25 I HA 0.345 4.537 4.170 0.036 0.000 0.295 25 I C -1.044 175.095 176.117 0.037 0.000 1.161 25 I CA -0.959 60.387 61.300 0.076 0.000 1.032 25 I CB 2.569 40.656 38.000 0.145 0.000 1.244 25 I HN 0.470 nan 8.210 nan 0.000 0.421 26 E N 2.710 122.918 120.200 0.013 0.000 2.291 26 E HA 0.792 5.163 4.350 0.036 0.000 0.276 26 E C -0.583 176.017 176.600 0.001 0.000 0.896 26 E CA -0.588 55.795 56.400 -0.029 0.000 0.774 26 E CB 2.528 32.210 29.700 -0.029 0.000 1.227 26 E HN 0.907 nan 8.360 nan 0.000 0.413 37 E N -0.185 119.656 120.200 -0.597 0.000 2.301 37 E HA 0.587 4.958 4.350 0.036 0.000 0.275 37 E C -1.523 174.577 176.600 -0.833 0.000 1.030 37 E CA -0.276 55.800 56.400 -0.540 0.000 0.852 37 E CB 0.425 29.956 29.700 -0.282 0.000 1.060 37 E HN 0.291 nan 8.360 nan 0.000 0.401 38 F N 2.570 122.389 119.950 -0.219 0.000 2.556 38 F HA 0.461 5.009 4.527 0.035 0.000 0.314 38 F C -0.851 174.718 175.800 -0.385 0.000 1.106 38 F CA -1.051 56.733 58.000 -0.361 0.000 0.911 38 F CB 2.098 40.942 39.000 -0.260 0.000 1.190 38 F HN 0.131 nan 8.300 nan 0.000 0.448 39 V N 3.727 123.397 119.914 -0.407 0.000 2.447 39 V HA 0.440 4.582 4.120 0.036 0.000 0.292 39 V C -0.836 174.830 176.094 -0.712 0.000 1.021 39 V CA -0.877 61.172 62.300 -0.417 0.000 0.850 39 V CB 1.248 32.883 31.823 -0.313 0.000 1.005 39 V HN 0.580 nan 8.190 nan 0.000 0.426 40 F N 3.329 123.064 119.950 -0.359 0.000 2.541 40 F HA 0.758 5.306 4.527 0.035 0.000 0.331 40 F C -0.418 174.954 175.800 -0.714 0.000 1.057 40 F CA -0.796 56.923 58.000 -0.468 0.000 0.975 40 F CB 2.009 40.803 39.000 -0.344 0.000 1.246 40 F HN 0.320 nan 8.300 nan 0.000 0.484 41 Y N 0.255 120.420 120.300 -0.225 0.000 2.512 41 Y HA 0.627 5.200 4.550 0.038 0.000 0.348 41 Y C -1.135 174.436 175.900 -0.548 0.000 0.990 41 Y CA -1.163 56.825 58.100 -0.187 0.000 1.033 41 Y CB 2.016 40.428 38.460 -0.080 0.000 1.259 41 Y HN 0.323 nan 8.280 nan 0.000 0.461 42 F N -0.072 120.014 119.950 0.226 0.000 2.578 42 F HA 0.401 4.954 4.527 0.043 0.000 0.311 42 F C -0.028 175.868 175.800 0.161 0.000 1.094 42 F CA -1.070 56.993 58.000 0.104 0.000 0.923 42 F CB 2.155 41.174 39.000 0.033 0.000 1.230 42 F HN 0.290 nan 8.300 nan 0.000 0.450 43 T N 1.915 116.595 114.554 0.210 0.000 2.940 43 T HA 0.099 4.470 4.350 0.036 0.000 0.309 43 T C 0.217 174.997 174.700 0.133 0.000 1.056 43 T CA -0.201 62.000 62.100 0.169 0.000 1.137 43 T CB 0.266 69.170 68.868 0.061 0.000 0.976 43 T HN 0.468 nan 8.240 nan 0.000 0.547 44 R N 3.908 124.498 120.500 0.151 0.000 2.494 44 R HA 0.051 4.412 4.340 0.036 0.000 0.291 44 R C -2.417 173.841 176.300 -0.070 0.000 0.953 44 R CA -0.715 55.348 56.100 -0.062 0.000 1.098 44 R CB -0.229 30.121 30.300 0.084 0.000 0.911 44 R HN 0.319 nan 8.270 nan 0.000 0.407 45 P HA 0.081 nan 4.420 nan 0.000 0.272 45 P C -0.998 176.261 177.300 -0.068 0.000 1.223 45 P CA -0.063 62.967 63.100 -0.117 0.000 0.784 45 P CB 0.671 32.255 31.700 -0.192 0.000 0.923 46 K N 1.391 121.768 120.400 -0.038 0.000 2.208 46 K HA 0.226 4.567 4.320 0.036 0.000 0.247 46 K C 1.166 177.756 176.600 -0.016 0.000 0.953 46 K CA -0.747 55.530 56.287 -0.016 0.000 0.837 46 K CB 1.645 34.149 32.500 0.006 0.000 1.131 46 K HN 0.027 nan 8.250 nan 0.000 0.431 47 V N 1.932 121.841 119.914 -0.009 0.000 2.311 47 V HA -0.354 3.787 4.120 0.036 0.000 0.256 47 V C 2.007 178.106 176.094 0.008 0.000 1.077 47 V CA 2.492 64.790 62.300 -0.003 0.000 1.067 47 V CB -0.413 31.411 31.823 0.002 0.000 0.659 47 V HN 0.779 nan 8.190 nan 0.000 0.451 48 S N -0.220 115.488 115.700 0.012 0.000 2.353 48 S HA -0.250 4.241 4.470 0.036 0.000 0.222 48 S C 1.703 176.320 174.600 0.028 0.000 1.035 48 S CA 1.680 59.892 58.200 0.020 0.000 1.025 48 S CB -0.565 62.648 63.200 0.021 0.000 0.902 48 S HN 0.665 nan 8.310 nan 0.000 0.440 49 D N 1.372 121.784 120.400 0.020 0.000 2.158 49 D HA -0.087 4.574 4.640 0.036 0.000 0.197 49 D C 1.836 178.165 176.300 0.048 0.000 0.995 49 D CA 1.013 55.028 54.000 0.025 0.000 0.846 49 D CB -0.329 40.462 40.800 -0.014 0.000 0.941 49 D HN 0.410 nan 8.370 nan 0.000 0.456 50 I N 1.093 121.679 120.570 0.027 0.000 2.235 50 I HA -0.215 3.976 4.170 0.036 0.000 0.241 50 I C 2.640 178.819 176.117 0.103 0.000 1.085 50 I CA 0.861 62.193 61.300 0.052 0.000 1.378 50 I CB -0.356 37.644 38.000 -0.001 0.000 1.076 50 I HN -0.033 nan 8.210 nan 0.000 0.415 51 S N 1.588 117.323 115.700 0.059 0.000 2.368 51 S HA -0.347 4.144 4.470 0.036 0.000 0.226 51 S C 2.138 176.773 174.600 0.059 0.000 1.044 51 S CA 1.732 59.962 58.200 0.050 0.000 1.062 51 S CB -0.840 62.378 63.200 0.030 0.000 0.931 51 S HN 0.396 nan 8.310 nan 0.000 0.440 52 R N 0.235 120.775 120.500 0.066 0.000 2.096 52 R HA -0.159 4.202 4.340 0.036 0.000 0.240 52 R C 2.204 178.556 176.300 0.088 0.000 1.139 52 R CA 1.812 57.950 56.100 0.065 0.000 0.952 52 R CB -0.659 29.683 30.300 0.069 0.000 0.854 52 R HN 0.477 nan 8.270 nan 0.000 0.436 53 F N 1.279 121.214 119.950 -0.024 0.000 2.120 53 F HA -0.227 4.309 4.527 0.015 0.000 0.300 53 F C 2.053 177.834 175.800 -0.032 0.000 1.095 53 F CA 2.270 60.250 58.000 -0.034 0.000 1.249 53 F CB -0.435 38.533 39.000 -0.053 0.000 0.995 53 F HN 0.018 nan 8.300 nan 0.000 0.480 54 T N 0.057 114.639 114.554 0.047 0.000 2.942 54 T HA -0.098 4.274 4.350 0.036 0.000 0.265 54 T C 1.877 176.523 174.700 -0.090 0.000 1.062 54 T CA 1.123 63.197 62.100 -0.044 0.000 1.139 54 T CB -0.101 68.793 68.868 0.044 0.000 0.883 54 T HN 0.225 nan 8.240 nan 0.000 0.468 55 K N 1.251 121.618 120.400 -0.055 0.000 2.002 55 K HA -0.097 4.244 4.320 0.036 0.000 0.209 55 K C 2.381 178.926 176.600 -0.092 0.000 1.048 55 K CA 1.420 57.674 56.287 -0.055 0.000 0.930 55 K CB -0.085 32.398 32.500 -0.027 0.000 0.714 55 K HN 0.418 nan 8.250 nan 0.000 0.438 56 E N 0.704 120.831 120.200 -0.121 0.000 2.107 56 E HA -0.151 4.220 4.350 0.036 0.000 0.191 56 E C 1.900 178.373 176.600 -0.212 0.000 0.982 56 E CA 0.383 56.701 56.400 -0.138 0.000 0.809 56 E CB -0.047 29.585 29.700 -0.114 0.000 0.756 56 E HN 0.051 nan 8.360 nan 0.000 0.459 57 L N 1.876 122.879 121.223 -0.367 0.000 2.151 57 L HA -0.269 4.093 4.340 0.036 0.000 0.215 57 L C 1.318 178.050 176.870 -0.230 0.000 1.084 57 L CA 1.802 56.371 54.840 -0.452 0.000 0.764 57 L CB -0.453 41.236 42.059 -0.618 0.000 0.891 57 L HN 0.111 nan 8.230 nan 0.000 0.435 58 N N -1.933 116.673 118.700 -0.157 0.000 2.278 58 N HA -0.063 4.698 4.740 0.036 0.000 0.181 58 N C 1.928 177.394 175.510 -0.073 0.000 1.023 58 N CA 1.262 54.255 53.050 -0.095 0.000 0.862 58 N CB -0.647 37.797 38.487 -0.071 0.000 1.003 58 N HN 0.351 nan 8.380 nan 0.000 0.431 59 S N 0.184 115.840 115.700 -0.073 0.000 2.329 59 S HA 0.042 4.533 4.470 0.036 0.000 0.215 59 S C 0.655 175.227 174.600 -0.047 0.000 1.031 59 S CA 0.958 59.127 58.200 -0.052 0.000 0.985 59 S CB -0.005 63.168 63.200 -0.046 0.000 0.917 59 S HN 0.102 nan 8.310 nan 0.000 0.441 60 K N 1.454 121.819 120.400 -0.057 0.000 2.679 60 K HA 0.313 4.654 4.320 0.036 0.000 0.188 60 K C -2.364 174.195 176.600 -0.069 0.000 1.055 60 K CA -1.960 54.301 56.287 -0.043 0.000 1.006 60 K CB 1.684 34.169 32.500 -0.025 0.000 1.317 60 K HN 0.295 nan 8.250 nan 0.000 0.584 61 P HA -0.226 nan 4.420 nan 0.000 0.221 61 P C 0.691 177.975 177.300 -0.026 0.000 1.145 61 P CA 1.271 64.300 63.100 -0.118 0.000 0.795 61 P CB 0.220 31.873 31.700 -0.078 0.000 0.775 62 D N 0.345 120.761 120.400 0.026 0.000 2.127 62 D HA -0.220 4.442 4.640 0.036 0.000 0.190 62 D C 1.611 177.955 176.300 0.072 0.000 1.000 62 D CA 1.835 55.877 54.000 0.070 0.000 0.839 62 D CB -1.183 39.648 40.800 0.051 0.000 0.955 62 D HN 0.088 nan 8.370 nan 0.000 0.446 63 M N 0.167 119.790 119.600 0.039 0.000 2.435 63 M HA 0.335 4.837 4.480 0.036 0.000 0.265 63 M C 2.474 178.805 176.300 0.052 0.000 1.104 63 M CA 0.811 56.144 55.300 0.056 0.000 1.140 63 M CB -1.062 31.558 32.600 0.033 0.000 1.372 63 M HN 0.215 nan 8.290 nan 0.000 0.456 64 A N 1.328 124.128 122.820 -0.034 0.000 1.896 64 A HA -0.246 4.095 4.320 0.036 0.000 0.220 64 A C 2.299 180.003 177.584 0.200 0.000 1.206 64 A CA 2.362 54.330 52.037 -0.115 0.000 0.647 64 A CB -0.703 17.951 19.000 -0.577 0.000 0.828 64 A HN 0.501 nan 8.150 nan 0.000 0.455 65 M N -1.452 118.271 119.600 0.205 0.000 2.193 65 M HA -0.068 4.433 4.480 0.036 0.000 0.265 65 M C 2.311 178.698 176.300 0.146 0.000 1.071 65 M CA 1.812 57.277 55.300 0.276 0.000 1.140 65 M CB -0.298 32.416 32.600 0.189 0.000 1.369 65 M HN 0.545 nan 8.290 nan 0.000 0.423 66 K N 0.743 121.233 120.400 0.151 0.000 2.009 66 K HA -0.203 4.138 4.320 0.036 0.000 0.210 66 K C 1.562 178.328 176.600 0.277 0.000 1.049 66 K CA 1.846 58.251 56.287 0.197 0.000 0.929 66 K CB -0.088 32.558 32.500 0.244 0.000 0.714 66 K HN 0.248 nan 8.250 nan 0.000 0.440 67 N N 1.003 119.842 118.700 0.233 0.000 2.270 67 N HA -0.122 4.639 4.740 0.036 0.000 0.181 67 N C 1.704 177.321 175.510 0.179 0.000 1.016 67 N CA 0.737 53.920 53.050 0.222 0.000 0.870 67 N CB -0.343 38.229 38.487 0.141 0.000 0.979 67 N HN 0.177 nan 8.380 nan 0.000 0.431 68 L N 1.410 122.721 121.223 0.147 0.000 1.943 68 L HA -0.124 4.238 4.340 0.036 0.000 0.215 68 L C 1.922 178.787 176.870 -0.010 0.000 1.074 68 L CA 1.934 56.804 54.840 0.050 0.000 0.759 68 L CB -1.459 40.584 42.059 -0.025 0.000 0.888 68 L HN 0.057 nan 8.230 nan 0.000 0.433 69 T N -0.151 114.355 114.554 -0.079 0.000 2.685 69 T HA -0.240 4.132 4.350 0.036 0.000 0.268 69 T C 1.677 176.351 174.700 -0.044 0.000 1.034 69 T CA 2.219 64.221 62.100 -0.162 0.000 1.149 69 T CB -0.569 68.122 68.868 -0.294 0.000 0.860 69 T HN 0.272 nan 8.240 nan 0.000 0.449 70 F N 1.588 121.556 119.950 0.029 0.000 2.407 70 F HA 0.037 4.586 4.527 0.037 0.000 0.299 70 F C 2.529 178.344 175.800 0.024 0.000 1.097 70 F CA 0.730 58.740 58.000 0.016 0.000 1.422 70 F CB -0.339 38.660 39.000 -0.002 0.000 1.067 70 F HN 0.166 nan 8.300 nan 0.000 0.539 71 S N -3.032 112.788 115.700 0.199 0.000 2.634 71 S HA 0.045 4.536 4.470 0.036 0.000 0.221 71 S C 1.152 175.809 174.600 0.096 0.000 0.952 71 S CA 0.112 58.388 58.200 0.127 0.000 0.930 71 S CB -0.842 62.414 63.200 0.093 0.000 0.780 71 S HN 0.295 nan 8.310 nan 0.000 0.498 72 C N -0.128 119.252 119.300 0.132 0.000 3.836 72 C HA 0.492 4.974 4.460 0.036 0.000 0.470 72 C C 0.587 175.711 174.990 0.224 0.000 1.496 72 C CA -0.840 58.285 59.018 0.179 0.000 2.135 72 C CB -0.818 27.037 27.740 0.192 0.000 3.162 72 C HN 0.665 nan 8.230 nan 0.000 0.666 73 I N 3.411 124.065 120.570 0.141 0.000 2.826 73 I HA 0.068 4.259 4.170 0.036 0.000 0.295 73 I C 0.633 176.630 176.117 -0.200 0.000 1.213 73 I CA 0.466 61.603 61.300 -0.272 0.000 1.436 73 I CB 0.532 38.386 38.000 -0.243 0.000 1.348 73 I HN 0.282 nan 8.210 nan 0.000 0.570 74 V N 8.592 128.320 119.914 -0.310 0.000 2.509 74 V HA 0.150 4.292 4.120 0.036 0.000 0.297 74 V C -1.368 174.648 176.094 -0.130 0.000 1.014 74 V CA -0.816 61.266 62.300 -0.363 0.000 1.127 74 V CB -0.044 31.519 31.823 -0.433 0.000 0.925 74 V HN 0.826 nan 8.190 nan 0.000 0.480 75 P HA -0.219 nan 4.420 nan 0.000 0.218 75 P C 1.407 178.756 177.300 0.082 0.000 1.146 75 P CA 1.727 64.859 63.100 0.054 0.000 0.813 75 P CB 0.457 32.220 31.700 0.104 0.000 0.778 76 E N 1.264 121.532 120.200 0.113 0.000 2.033 76 E HA -0.245 4.126 4.350 0.036 0.000 0.199 76 E C 2.167 178.825 176.600 0.096 0.000 1.011 76 E CA 1.735 58.204 56.400 0.115 0.000 0.815 76 E CB -1.077 28.710 29.700 0.144 0.000 0.755 76 E HN 0.186 nan 8.360 nan 0.000 0.451 77 Q N -0.442 119.408 119.800 0.084 0.000 2.415 77 Q HA -0.024 4.337 4.340 0.036 0.000 0.206 77 Q C 1.403 177.476 176.000 0.121 0.000 0.946 77 Q CA 0.351 56.233 55.803 0.133 0.000 0.951 77 Q CB 0.033 28.886 28.738 0.191 0.000 1.026 77 Q HN 0.448 nan 8.270 nan 0.000 0.510 78 E N 0.133 120.384 120.200 0.086 0.000 2.265 78 E HA -0.244 4.127 4.350 0.036 0.000 0.196 78 E C 1.457 178.141 176.600 0.140 0.000 0.996 78 E CA 1.019 57.483 56.400 0.106 0.000 0.832 78 E CB 0.309 30.073 29.700 0.107 0.000 0.756 78 E HN 0.239 nan 8.360 nan 0.000 0.491 79 E N 1.151 121.427 120.200 0.126 0.000 2.042 79 E HA -0.174 4.197 4.350 0.036 0.000 0.189 79 E C 1.770 178.467 176.600 0.161 0.000 0.974 79 E CA 1.449 57.924 56.400 0.126 0.000 0.806 79 E CB -0.302 29.456 29.700 0.097 0.000 0.769 79 E HN 0.327 nan 8.360 nan 0.000 0.451 80 E N -0.299 120.022 120.200 0.202 0.000 2.169 80 E HA -0.266 4.106 4.350 0.036 0.000 0.202 80 E C 1.966 178.752 176.600 0.310 0.000 1.016 80 E CA 1.578 58.150 56.400 0.286 0.000 0.817 80 E CB -0.253 29.660 29.700 0.355 0.000 0.736 80 E HN 0.298 nan 8.360 nan 0.000 0.462 81 L N 0.895 122.224 121.223 0.177 0.000 2.044 81 L HA -0.079 4.282 4.340 0.036 0.000 0.205 81 L C 2.367 179.263 176.870 0.043 0.000 1.075 81 L CA 1.647 56.381 54.840 -0.178 0.000 0.747 81 L CB -0.306 41.442 42.059 -0.518 0.000 0.903 81 L HN 0.003 nan 8.230 nan 0.000 0.435 82 R N -0.959 119.676 120.500 0.225 0.000 2.096 82 R HA -0.207 4.154 4.340 0.036 0.000 0.235 82 R C 2.272 178.668 176.300 0.160 0.000 1.127 82 R CA 1.603 57.858 56.100 0.259 0.000 0.968 82 R CB -0.292 30.085 30.300 0.129 0.000 0.861 82 R HN 0.544 nan 8.270 nan 0.000 0.440 83 Q N 0.295 120.181 119.800 0.143 0.000 2.030 83 Q HA -0.180 4.181 4.340 0.036 0.000 0.204 83 Q C 1.950 178.046 176.000 0.161 0.000 0.986 83 Q CA 2.109 58.001 55.803 0.149 0.000 0.843 83 Q CB -0.119 28.722 28.738 0.172 0.000 0.904 83 Q HN 0.359 nan 8.270 nan 0.000 0.420 84 A N 0.302 123.194 122.820 0.120 0.000 1.897 84 A HA 0.000 4.342 4.320 0.036 0.000 0.215 84 A C 2.256 179.862 177.584 0.037 0.000 1.181 84 A CA 1.463 53.514 52.037 0.023 0.000 0.620 84 A CB -0.986 17.735 19.000 -0.464 0.000 0.821 84 A HN 0.559 nan 8.150 nan 0.000 0.443 85 A N -0.247 122.567 122.820 -0.009 0.000 1.877 85 A HA -0.137 4.204 4.320 0.036 0.000 0.216 85 A C 1.965 179.620 177.584 0.117 0.000 1.186 85 A CA 2.077 54.135 52.037 0.034 0.000 0.620 85 A CB -0.525 18.499 19.000 0.041 0.000 0.822 85 A HN 0.518 nan 8.150 nan 0.000 0.443 86 E N 0.236 120.511 120.200 0.125 0.000 2.038 86 E HA -0.192 4.179 4.350 0.036 0.000 0.195 86 E C 1.898 178.557 176.600 0.098 0.000 1.000 86 E CA 1.798 58.259 56.400 0.102 0.000 0.803 86 E CB -0.267 29.487 29.700 0.090 0.000 0.750 86 E HN 0.693 nan 8.360 nan 0.000 0.448 87 E N -1.522 118.767 120.200 0.149 0.000 2.333 87 E HA -0.113 4.258 4.350 0.036 0.000 0.198 87 E C -0.321 176.326 176.600 0.078 0.000 1.007 87 E CA 0.402 56.890 56.400 0.148 0.000 0.845 87 E CB 0.075 29.951 29.700 0.294 0.000 0.766 87 E HN 0.187 nan 8.360 nan 0.000 0.507 88 F N 0.487 120.462 119.950 0.043 0.000 2.872 88 F HA 0.234 4.780 4.527 0.032 0.000 0.365 88 F C -2.312 173.492 175.800 0.007 0.000 1.296 88 F CA -2.634 55.388 58.000 0.037 0.000 1.199 88 F CB 1.230 40.260 39.000 0.050 0.000 1.687 88 F HN -0.186 nan 8.300 nan 0.000 0.604 89 P HA 0.127 nan 4.420 nan 0.000 0.269 89 P C 0.896 178.251 177.300 0.091 0.000 1.211 89 P CA 1.142 64.293 63.100 0.084 0.000 0.781 89 P CB 1.046 32.766 31.700 0.033 0.000 0.877 90 G N 0.190 109.033 108.800 0.072 0.000 2.176 90 G HA2 -0.286 3.695 3.960 0.036 0.000 0.253 90 G HA3 -0.286 3.695 3.960 0.036 0.000 0.253 90 G C 0.575 175.553 174.900 0.130 0.000 0.979 90 G CA 0.269 45.401 45.100 0.054 0.000 0.641 90 G HN 0.513 nan 8.290 nan 0.000 0.530 91 L N 1.486 122.774 121.223 0.109 0.000 2.049 91 L HA 0.149 4.510 4.340 0.036 0.000 0.203 91 L C 3.214 180.095 176.870 0.020 0.000 1.074 91 L CA 3.330 58.198 54.840 0.047 0.000 0.749 91 L CB -1.073 40.957 42.059 -0.049 0.000 0.907 91 L HN 0.623 nan 8.230 nan 0.000 0.439 92 T N -3.340 111.213 114.554 -0.002 0.000 2.881 92 T HA -0.255 4.117 4.350 0.036 0.000 0.270 92 T C 1.964 176.689 174.700 0.042 0.000 1.068 92 T CA 1.123 63.196 62.100 -0.045 0.000 1.131 92 T CB -0.959 67.878 68.868 -0.051 0.000 0.871 92 T HN 0.188 nan 8.240 nan 0.000 0.479 93 F N 2.930 122.865 119.950 -0.024 0.000 2.085 93 F HA -0.214 4.317 4.527 0.008 0.000 0.299 93 F C 2.176 177.958 175.800 -0.030 0.000 1.096 93 F CA 1.990 59.989 58.000 -0.002 0.000 1.227 93 F CB -0.809 38.198 39.000 0.013 0.000 0.983 93 F HN 0.209 nan 8.300 nan 0.000 0.482 94 N N -1.002 117.781 118.700 0.140 0.000 2.084 94 N HA -0.168 4.593 4.740 0.036 0.000 0.190 94 N C 1.827 177.278 175.510 -0.099 0.000 1.030 94 N CA 2.435 55.506 53.050 0.035 0.000 0.849 94 N CB -0.348 38.171 38.487 0.054 0.000 1.012 94 N HN 0.501 nan 8.380 nan 0.000 0.423 95 T N -2.504 111.957 114.554 -0.155 0.000 2.901 95 T HA 0.245 4.616 4.350 0.036 0.000 0.252 95 T C 2.002 176.467 174.700 -0.390 0.000 1.035 95 T CA 0.772 62.693 62.100 -0.300 0.000 1.142 95 T CB -0.876 67.787 68.868 -0.341 0.000 0.869 95 T HN 0.146 nan 8.240 nan 0.000 0.442 96 A N 2.239 124.866 122.820 -0.322 0.000 1.923 96 A HA -0.266 4.076 4.320 0.036 0.000 0.222 96 A C 2.701 180.036 177.584 -0.415 0.000 1.258 96 A CA 3.346 55.174 52.037 -0.349 0.000 0.670 96 A CB -1.629 17.271 19.000 -0.166 0.000 0.834 96 A HN 0.668 nan 8.150 nan 0.000 0.470 97 S N -1.181 114.326 115.700 -0.321 0.000 2.348 97 S HA -0.226 4.265 4.470 0.036 0.000 0.221 97 S C 2.165 176.602 174.600 -0.272 0.000 1.033 97 S CA 1.790 59.821 58.200 -0.282 0.000 1.010 97 S CB -0.355 62.711 63.200 -0.224 0.000 0.891 97 S HN 0.514 nan 8.310 nan 0.000 0.442 98 R N 0.797 121.139 120.500 -0.262 0.000 2.096 98 R HA 0.133 4.495 4.340 0.036 0.000 0.235 98 R C 2.265 178.375 176.300 -0.318 0.000 1.127 98 R CA 1.524 57.478 56.100 -0.243 0.000 0.968 98 R CB -0.909 29.260 30.300 -0.219 0.000 0.861 98 R HN 0.551 nan 8.270 nan 0.000 0.440 99 L N -0.787 120.178 121.223 -0.430 0.000 1.994 99 L HA -0.211 4.150 4.340 0.036 0.000 0.208 99 L C 2.344 178.976 176.870 -0.396 0.000 1.071 99 L CA 1.242 55.797 54.840 -0.474 0.000 0.745 99 L CB -0.413 41.314 42.059 -0.554 0.000 0.892 99 L HN 0.220 nan 8.230 nan 0.000 0.431 100 M N -0.594 118.760 119.600 -0.411 0.000 2.086 100 M HA -0.205 4.296 4.480 0.036 0.000 0.261 100 M C 2.161 178.317 176.300 -0.240 0.000 1.067 100 M CA 1.629 56.717 55.300 -0.354 0.000 1.116 100 M CB -1.073 31.283 32.600 -0.407 0.000 1.348 100 M HN 0.259 nan 8.290 nan 0.000 0.407 101 E N -0.100 119.971 120.200 -0.214 0.000 2.233 101 E HA -0.242 4.129 4.350 0.036 0.000 0.199 101 E C 1.778 178.293 176.600 -0.142 0.000 1.004 101 E CA 1.048 57.357 56.400 -0.151 0.000 0.819 101 E CB -0.226 29.395 29.700 -0.132 0.000 0.738 101 E HN 0.298 nan 8.360 nan 0.000 0.478 102 I N -0.111 120.343 120.570 -0.194 0.000 2.480 102 I HA -0.154 4.037 4.170 0.036 0.000 0.251 102 I C 2.128 178.150 176.117 -0.158 0.000 1.124 102 I CA 0.620 61.810 61.300 -0.182 0.000 1.444 102 I CB 0.051 37.864 38.000 -0.312 0.000 1.098 102 I HN -0.018 nan 8.210 nan 0.000 0.428 103 V N -1.278 118.527 119.914 -0.183 0.000 2.488 103 V HA 0.367 4.509 4.120 0.036 0.000 0.246 103 V C 1.775 177.814 176.094 -0.093 0.000 1.046 103 V CA 1.534 63.750 62.300 -0.140 0.000 1.053 103 V CB -0.737 30.991 31.823 -0.158 0.000 0.679 103 V HN 0.465 nan 8.190 nan 0.000 0.458 104 G N -0.787 107.956 108.800 -0.095 0.000 3.942 104 G HA2 0.214 4.196 3.960 0.036 0.000 0.219 104 G HA3 0.214 4.196 3.960 0.036 0.000 0.219 104 G C 0.519 175.382 174.900 -0.063 0.000 0.869 104 G CA 0.062 45.123 45.100 -0.064 0.000 0.851 104 G HN 1.159 nan 8.290 nan 0.000 0.560 105 A N 1.086 123.857 122.820 -0.082 0.000 2.500 105 A HA 0.716 5.057 4.320 0.036 0.000 0.285 105 A C 0.545 178.088 177.584 -0.068 0.000 1.183 105 A CA 1.418 53.413 52.037 -0.070 0.000 0.851 105 A CB -0.267 18.680 19.000 -0.088 0.000 1.091 105 A HN 0.999 nan 8.150 nan 0.000 0.521 106 S N -0.004 115.668 115.700 -0.046 0.000 2.694 106 S HA 0.639 5.130 4.470 0.036 0.000 0.273 106 S C -0.088 174.496 174.600 -0.026 0.000 1.180 106 S CA -0.208 57.967 58.200 -0.040 0.000 0.864 106 S CB 0.461 63.635 63.200 -0.043 0.000 1.198 106 S HN 1.715 nan 8.310 nan 0.000 0.499 107 A N 0.168 122.975 122.820 -0.022 0.000 2.540 107 A HA 0.635 4.977 4.320 0.036 0.000 0.239 107 A C 0.323 177.900 177.584 -0.011 0.000 1.061 107 A CA 0.837 52.866 52.037 -0.014 0.000 0.758 107 A CB -0.650 18.344 19.000 -0.011 0.000 0.991 107 A HN 1.394 nan 8.150 nan 0.000 0.502 108 A N 1.962 124.777 122.820 -0.008 0.000 2.524 108 A HA 0.930 5.271 4.320 0.036 0.000 0.289 108 A C -0.041 177.540 177.584 -0.004 0.000 1.248 108 A CA -0.198 51.835 52.037 -0.007 0.000 0.712 108 A CB 0.926 19.922 19.000 -0.007 0.000 1.312 108 A HN 1.008 nan 8.150 nan 0.000 0.441 109 T N 0.318 114.870 114.554 -0.003 0.000 2.887 109 T HA 0.822 5.194 4.350 0.036 0.000 0.292 109 T C -0.713 173.986 174.700 -0.002 0.000 1.087 109 T CA -0.438 61.660 62.100 -0.002 0.000 1.009 109 T CB 1.642 70.509 68.868 -0.002 0.000 1.203 109 T HN 0.983 nan 8.240 nan 0.000 0.518 110 S N 0.336 116.035 115.700 -0.001 0.000 2.547 110 S HA 0.770 5.261 4.470 0.036 0.000 0.270 110 S C -1.866 172.734 174.600 -0.001 0.000 1.150 110 S CA -0.766 57.434 58.200 -0.001 0.000 0.850 110 S CB 1.338 64.537 63.200 -0.001 0.000 1.118 110 S HN 0.493 nan 8.310 nan 0.000 0.461 111 L N 1.799 123.021 121.223 -0.001 0.000 2.526 111 L HA 0.674 5.035 4.340 0.036 0.000 0.263 111 L C -0.484 176.386 176.870 -0.000 0.000 0.943 111 L CA -0.167 54.672 54.840 -0.000 0.000 0.859 111 L CB 1.797 43.855 42.059 -0.000 0.000 1.313 111 L HN 0.899 nan 8.230 nan 0.000 0.406 112 K N 0.000 120.400 120.400 -0.000 0.000 2.780 112 K HA 0.000 4.341 4.320 0.036 0.000 0.191 112 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 112 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543