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 1wmi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYRVKIHKQ VVKALQSLPK AHYRRFLEFR DILEYEPVPR EKFDVIKLEG DATA SEQUENCE TGDLDLYRAR LGDYRVIYSV NWKDKVIKIL KLKPRGRA 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 0.000 176.176 176.300 -0.207 0.000 1.140 1 M CA 0.000 55.153 55.300 -0.245 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.121 0.000 1.302 2 T N 1.517 115.966 114.554 -0.175 0.000 2.654 2 T HA -0.236 4.114 4.350 -0.000 0.000 0.251 2 T C 0.017 174.477 174.700 -0.399 0.000 1.163 2 T CA 2.591 64.558 62.100 -0.221 0.000 1.136 2 T CB -0.831 67.981 68.868 -0.093 0.000 0.839 2 T HN 0.604 nan 8.240 nan 0.000 0.466 3 Y N 0.158 120.370 120.300 -0.147 0.000 2.409 3 Y HA 0.568 5.118 4.550 -0.000 0.000 0.339 3 Y C 0.425 176.222 175.900 -0.173 0.000 1.033 3 Y CA -1.310 56.700 58.100 -0.151 0.000 1.094 3 Y CB 1.198 39.546 38.460 -0.186 0.000 1.210 3 Y HN -0.078 nan 8.280 nan 0.000 0.456 4 R N 1.746 122.250 120.500 0.007 0.000 2.254 4 R HA 0.598 4.937 4.340 -0.000 0.000 0.318 4 R C -1.601 174.665 176.300 -0.055 0.000 1.031 4 R CA -0.409 55.666 56.100 -0.043 0.000 0.905 4 R CB 0.567 30.845 30.300 -0.037 0.000 1.050 4 R HN 0.548 nan 8.270 nan 0.000 0.456 5 V N 5.141 124.998 119.914 -0.095 0.000 2.394 5 V HA 0.364 4.484 4.120 -0.000 0.000 0.282 5 V C -0.205 175.847 176.094 -0.069 0.000 1.031 5 V CA -0.572 61.654 62.300 -0.125 0.000 0.881 5 V CB 1.561 33.257 31.823 -0.212 0.000 0.982 5 V HN 0.753 nan 8.190 nan 0.000 0.451 6 K N 4.834 125.209 120.400 -0.041 0.000 2.318 6 K HA 0.757 5.076 4.320 -0.000 0.000 0.249 6 K C -1.270 175.358 176.600 0.047 0.000 0.942 6 K CA -0.658 55.630 56.287 0.002 0.000 0.808 6 K CB 2.689 35.190 32.500 0.002 0.000 1.189 6 K HN 0.505 nan 8.250 nan 0.000 0.428 7 I N 1.416 122.031 120.570 0.074 0.000 2.509 7 I HA 0.206 4.375 4.170 -0.000 0.000 0.293 7 I C -0.098 176.086 176.117 0.112 0.000 1.020 7 I CA -1.017 60.363 61.300 0.134 0.000 1.088 7 I CB 1.538 39.639 38.000 0.170 0.000 1.267 7 I HN 0.575 nan 8.210 nan 0.000 0.430 8 H N 5.122 124.231 119.070 0.065 0.000 2.732 8 H HA 0.106 4.661 4.556 -0.001 0.000 0.351 8 H C 0.642 175.986 175.328 0.027 0.000 1.090 8 H CA 0.428 56.502 56.048 0.043 0.000 1.431 8 H CB 1.424 31.213 29.762 0.046 0.000 1.447 8 H HN 0.537 nan 8.280 nan 0.000 0.582 9 K N 2.086 122.447 120.400 -0.064 0.000 2.059 9 K HA -0.196 4.123 4.320 -0.000 0.000 0.212 9 K C 2.066 178.770 176.600 0.174 0.000 1.050 9 K CA 1.753 58.066 56.287 0.043 0.000 0.927 9 K CB 0.123 32.589 32.500 -0.056 0.000 0.714 9 K HN 0.595 nan 8.250 nan 0.000 0.447 10 Q N -0.261 119.763 119.800 0.373 0.000 2.226 10 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 10 Q C 2.163 178.201 176.000 0.064 0.000 0.975 10 Q CA 0.994 56.885 55.803 0.146 0.000 0.866 10 Q CB -0.300 28.470 28.738 0.053 0.000 0.915 10 Q HN 0.183 nan 8.270 nan 0.000 0.440 11 V N 0.152 120.124 119.914 0.097 0.000 2.323 11 V HA -0.183 3.936 4.120 -0.000 0.000 0.244 11 V C 2.441 178.511 176.094 -0.040 0.000 1.041 11 V CA 1.154 63.469 62.300 0.024 0.000 1.025 11 V CB -0.558 31.316 31.823 0.084 0.000 0.656 11 V HN 0.085 nan 8.190 nan 0.000 0.451 12 V N 0.199 120.111 119.914 -0.004 0.000 2.324 12 V HA -0.357 3.763 4.120 -0.000 0.000 0.250 12 V C 2.435 178.490 176.094 -0.064 0.000 1.060 12 V CA 2.556 64.832 62.300 -0.039 0.000 1.042 12 V CB -0.716 31.107 31.823 0.001 0.000 0.650 12 V HN 0.576 nan 8.190 nan 0.000 0.450 13 K N 0.162 120.538 120.400 -0.040 0.000 2.025 13 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 13 K C 2.193 178.743 176.600 -0.083 0.000 1.049 13 K CA 1.523 57.778 56.287 -0.053 0.000 0.933 13 K CB -0.329 32.155 32.500 -0.027 0.000 0.714 13 K HN 0.425 nan 8.250 nan 0.000 0.438 14 A N 1.037 123.805 122.820 -0.087 0.000 2.019 14 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 14 A C 1.917 179.398 177.584 -0.171 0.000 1.164 14 A CA 0.961 52.928 52.037 -0.117 0.000 0.644 14 A CB -0.422 18.514 19.000 -0.106 0.000 0.805 14 A HN 0.312 nan 8.150 nan 0.000 0.449 15 L N -0.357 120.750 121.223 -0.192 0.000 2.265 15 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 15 L C 2.378 179.128 176.870 -0.199 0.000 1.117 15 L CA 1.948 56.651 54.840 -0.230 0.000 0.782 15 L CB -0.679 41.230 42.059 -0.251 0.000 0.914 15 L HN 0.599 nan 8.230 nan 0.000 0.441 16 Q N -1.761 117.927 119.800 -0.187 0.000 2.435 16 Q HA -0.061 4.279 4.340 -0.000 0.000 0.207 16 Q C 1.686 177.589 176.000 -0.162 0.000 0.956 16 Q CA 0.699 56.384 55.803 -0.196 0.000 0.917 16 Q CB 0.254 28.896 28.738 -0.159 0.000 0.997 16 Q HN 0.427 nan 8.270 nan 0.000 0.497 17 S N 0.025 115.633 115.700 -0.153 0.000 2.558 17 S HA 0.072 4.542 4.470 -0.000 0.000 0.217 17 S C 0.077 174.585 174.600 -0.154 0.000 0.975 17 S CA -0.076 58.041 58.200 -0.137 0.000 0.912 17 S CB 0.208 63.329 63.200 -0.130 0.000 0.776 17 S HN 0.161 nan 8.310 nan 0.000 0.526 18 L N 2.415 123.538 121.223 -0.166 0.000 2.395 18 L HA 0.387 4.726 4.340 -0.000 0.000 0.269 18 L C -2.223 174.600 176.870 -0.079 0.000 1.133 18 L CA -2.050 52.696 54.840 -0.156 0.000 0.812 18 L CB -0.626 41.372 42.059 -0.101 0.000 1.125 18 L HN -0.086 nan 8.230 nan 0.000 0.452 19 P HA 0.082 nan 4.420 nan 0.000 0.269 19 P C 0.442 177.834 177.300 0.154 0.000 1.209 19 P CA -0.357 62.760 63.100 0.028 0.000 0.776 19 P CB 0.573 32.303 31.700 0.050 0.000 0.876 20 K N 2.332 122.807 120.400 0.125 0.000 2.077 20 K HA -0.305 4.015 4.320 -0.000 0.000 0.213 20 K C 1.822 178.568 176.600 0.244 0.000 1.051 20 K CA 2.211 58.597 56.287 0.165 0.000 0.929 20 K CB -0.716 31.851 32.500 0.112 0.000 0.715 20 K HN 0.507 nan 8.250 nan 0.000 0.451 21 A N 0.523 123.480 122.820 0.229 0.000 1.892 21 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 21 A C 1.825 179.548 177.584 0.232 0.000 1.188 21 A CA 2.131 54.291 52.037 0.204 0.000 0.631 21 A CB -1.019 18.083 19.000 0.169 0.000 0.822 21 A HN 0.501 nan 8.150 nan 0.000 0.447 22 H N -2.822 116.363 119.070 0.193 0.000 2.387 22 H HA -0.117 4.439 4.556 -0.001 0.000 0.299 22 H C 1.846 177.368 175.328 0.325 0.000 1.090 22 H CA 1.806 58.018 56.048 0.273 0.000 1.332 22 H CB -0.469 29.459 29.762 0.278 0.000 1.386 22 H HN 0.668 nan 8.280 nan 0.000 0.516 23 Y N 1.497 121.959 120.300 0.269 0.000 2.181 23 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 23 Y C 2.675 178.725 175.900 0.249 0.000 1.146 23 Y CA 1.560 59.784 58.100 0.206 0.000 1.164 23 Y CB -0.193 38.328 38.460 0.102 0.000 0.982 23 Y HN -0.012 nan 8.280 nan 0.000 0.515 24 R N 0.132 120.731 120.500 0.165 0.000 2.091 24 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 24 R C 2.567 178.901 176.300 0.058 0.000 1.136 24 R CA 1.747 57.881 56.100 0.056 0.000 0.959 24 R CB -0.302 30.065 30.300 0.111 0.000 0.856 24 R HN 0.308 nan 8.270 nan 0.000 0.437 25 R N -0.696 119.881 120.500 0.128 0.000 2.096 25 R HA -0.158 4.181 4.340 -0.000 0.000 0.235 25 R C 2.090 178.489 176.300 0.164 0.000 1.127 25 R CA 1.609 57.793 56.100 0.141 0.000 0.968 25 R CB -0.297 30.076 30.300 0.122 0.000 0.861 25 R HN 0.249 nan 8.270 nan 0.000 0.440 26 F N 1.052 121.040 119.950 0.064 0.000 2.134 26 F HA -0.148 4.378 4.527 -0.000 0.000 0.299 26 F C 1.740 177.531 175.800 -0.015 0.000 1.097 26 F CA 1.352 59.395 58.000 0.071 0.000 1.264 26 F CB -0.101 38.955 39.000 0.094 0.000 1.001 26 F HN -0.041 nan 8.300 nan 0.000 0.479 27 L N 0.077 121.288 121.223 -0.020 0.000 2.131 27 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 27 L C 2.491 179.295 176.870 -0.111 0.000 1.092 27 L CA 1.809 56.578 54.840 -0.118 0.000 0.759 27 L CB -0.839 41.126 42.059 -0.156 0.000 0.903 27 L HN 0.287 nan 8.230 nan 0.000 0.435 28 E N 0.167 120.353 120.200 -0.024 0.000 2.106 28 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 28 E C 2.172 178.794 176.600 0.037 0.000 0.984 28 E CA 0.963 57.388 56.400 0.042 0.000 0.806 28 E CB -0.046 29.731 29.700 0.129 0.000 0.750 28 E HN 0.348 nan 8.360 nan 0.000 0.458 29 F N 2.326 122.119 119.950 -0.262 0.000 2.134 29 F HA -0.152 4.374 4.527 -0.002 0.000 0.299 29 F C 2.425 177.888 175.800 -0.562 0.000 1.097 29 F CA 1.771 59.410 58.000 -0.601 0.000 1.264 29 F CB -0.358 38.080 39.000 -0.937 0.000 1.001 29 F HN -0.098 nan 8.300 nan 0.000 0.479 30 R N 0.300 120.436 120.500 -0.607 0.000 2.073 30 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 30 R C 1.837 177.896 176.300 -0.403 0.000 1.134 30 R CA 2.091 57.829 56.100 -0.604 0.000 0.952 30 R CB -0.690 29.350 30.300 -0.434 0.000 0.850 30 R HN 0.208 nan 8.270 nan 0.000 0.433 31 D N 0.583 120.836 120.400 -0.245 0.000 2.117 31 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 31 D C 1.963 178.197 176.300 -0.109 0.000 0.987 31 D CA 1.291 55.204 54.000 -0.146 0.000 0.829 31 D CB -0.134 40.641 40.800 -0.042 0.000 0.961 31 D HN 0.352 nan 8.370 nan 0.000 0.460 32 I N 0.062 120.579 120.570 -0.087 0.000 2.353 32 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 32 I C 2.042 178.075 176.117 -0.140 0.000 1.119 32 I CA 0.253 61.555 61.300 0.005 0.000 1.417 32 I CB 0.002 38.080 38.000 0.130 0.000 1.078 32 I HN -0.022 nan 8.210 nan 0.000 0.421 33 L N 0.821 121.787 121.223 -0.428 0.000 2.127 33 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 33 L C 2.317 178.970 176.870 -0.361 0.000 1.089 33 L CA 1.810 56.308 54.840 -0.569 0.000 0.757 33 L CB -0.809 40.685 42.059 -0.942 0.000 0.899 33 L HN 0.255 nan 8.230 nan 0.000 0.434 34 E N -2.398 117.619 120.200 -0.304 0.000 2.268 34 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 34 E C 1.593 178.104 176.600 -0.148 0.000 0.995 34 E CA 1.018 57.269 56.400 -0.249 0.000 0.836 34 E CB -0.009 29.447 29.700 -0.406 0.000 0.763 34 E HN 0.506 nan 8.360 nan 0.000 0.491 35 Y N -0.128 120.197 120.300 0.041 0.000 2.539 35 Y HA 0.197 4.747 4.550 -0.001 0.000 0.284 35 Y C 0.696 176.674 175.900 0.131 0.000 1.134 35 Y CA 0.161 58.319 58.100 0.097 0.000 1.251 35 Y CB 0.704 39.185 38.460 0.036 0.000 1.260 35 Y HN -0.164 nan 8.280 nan 0.000 0.528 36 E N 1.869 122.167 120.200 0.165 0.000 2.186 36 E HA 0.256 4.605 4.350 -0.000 0.000 0.255 36 E C -2.170 174.328 176.600 -0.169 0.000 0.881 36 E CA -2.657 53.775 56.400 0.054 0.000 0.752 36 E CB 1.379 31.126 29.700 0.078 0.000 1.176 36 E HN -0.083 nan 8.360 nan 0.000 0.421 37 P HA -0.093 nan 4.420 nan 0.000 0.218 37 P C 0.004 177.112 177.300 -0.320 0.000 1.149 37 P CA 0.591 63.351 63.100 -0.567 0.000 0.817 37 P CB 0.461 31.597 31.700 -0.939 0.000 0.785 38 V N 2.871 122.687 119.914 -0.165 0.000 2.313 38 V HA 0.199 4.318 4.120 -0.000 0.000 0.262 38 V C -2.235 173.873 176.094 0.024 0.000 1.011 38 V CA -1.368 60.856 62.300 -0.127 0.000 0.858 38 V CB 1.230 32.945 31.823 -0.181 0.000 1.104 38 V HN 0.048 nan 8.190 nan 0.000 0.456 39 P HA 0.157 nan 4.420 nan 0.000 0.230 39 P C 0.929 178.352 177.300 0.205 0.000 1.791 39 P CA -0.210 63.002 63.100 0.188 0.000 1.020 39 P CB 0.531 32.440 31.700 0.349 0.000 1.977 40 R N 2.285 122.858 120.500 0.123 0.000 2.112 40 R HA -0.251 4.088 4.340 -0.000 0.000 0.242 40 R C 1.948 178.293 176.300 0.076 0.000 1.137 40 R CA 2.274 58.438 56.100 0.105 0.000 0.944 40 R CB -0.510 29.836 30.300 0.076 0.000 0.857 40 R HN 0.150 nan 8.270 nan 0.000 0.435 41 E N -0.084 120.139 120.200 0.038 0.000 2.031 41 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 41 E C 1.858 178.413 176.600 -0.074 0.000 0.994 41 E CA 1.781 58.174 56.400 -0.011 0.000 0.800 41 E CB -0.027 29.660 29.700 -0.020 0.000 0.752 41 E HN 0.284 nan 8.360 nan 0.000 0.447 42 K N -1.242 119.079 120.400 -0.132 0.000 2.211 42 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 42 K C 0.259 176.469 176.600 -0.650 0.000 1.050 42 K CA 0.926 56.971 56.287 -0.402 0.000 0.945 42 K CB 0.109 32.304 32.500 -0.508 0.000 0.732 42 K HN 0.102 nan 8.250 nan 0.000 0.451 43 F N 0.385 120.334 119.950 -0.001 0.000 2.764 43 F HA 0.176 4.702 4.527 -0.002 0.000 0.310 43 F C -0.164 175.614 175.800 -0.037 0.000 1.124 43 F CA -0.756 57.214 58.000 -0.049 0.000 1.252 43 F CB 0.551 39.525 39.000 -0.043 0.000 1.010 43 F HN -0.040 nan 8.300 nan 0.000 0.518 44 D N 1.875 122.328 120.400 0.088 0.000 2.702 44 D HA -0.179 4.461 4.640 -0.000 0.000 0.233 44 D C 0.035 176.397 176.300 0.103 0.000 1.164 44 D CA 0.706 54.746 54.000 0.066 0.000 0.638 44 D CB -0.721 40.096 40.800 0.028 0.000 1.041 44 D HN 0.206 nan 8.370 nan 0.000 0.422 45 V N -1.080 118.927 119.914 0.154 0.000 2.715 45 V HA 0.537 4.657 4.120 -0.000 0.000 0.299 45 V C 0.830 177.015 176.094 0.152 0.000 1.054 45 V CA -0.448 61.956 62.300 0.173 0.000 1.077 45 V CB 1.464 33.421 31.823 0.223 0.000 0.972 45 V HN 0.263 nan 8.190 nan 0.000 0.484 46 I N 0.424 121.093 120.570 0.165 0.000 2.647 46 I HA 0.610 4.780 4.170 -0.000 0.000 0.295 46 I C -0.382 175.858 176.117 0.206 0.000 1.078 46 I CA -1.193 60.200 61.300 0.154 0.000 1.048 46 I CB 2.046 40.096 38.000 0.083 0.000 1.239 46 I HN 0.711 nan 8.210 nan 0.000 0.421 47 K N 3.874 124.379 120.400 0.176 0.000 2.310 47 K HA 0.253 4.573 4.320 -0.000 0.000 0.290 47 K C -0.015 176.508 176.600 -0.128 0.000 1.077 47 K CA -0.570 55.693 56.287 -0.040 0.000 0.922 47 K CB 0.908 33.405 32.500 -0.004 0.000 1.057 47 K HN 0.637 nan 8.250 nan 0.000 0.479 48 L N 2.903 123.999 121.223 -0.211 0.000 1.982 48 L HA 0.017 4.357 4.340 -0.000 0.000 0.206 48 L C 0.532 177.315 176.870 -0.145 0.000 1.078 48 L CA 1.649 56.405 54.840 -0.140 0.000 0.749 48 L CB -0.639 41.340 42.059 -0.133 0.000 0.894 48 L HN 0.681 nan 8.230 nan 0.000 0.436 49 E N -0.511 119.567 120.200 -0.204 0.000 2.186 49 E HA 0.491 4.841 4.350 -0.000 0.000 0.255 49 E C -0.381 176.113 176.600 -0.176 0.000 0.881 49 E CA -0.317 55.994 56.400 -0.149 0.000 0.752 49 E CB 0.970 30.604 29.700 -0.110 0.000 1.176 49 E HN 0.204 nan 8.360 nan 0.000 0.421 50 G N 2.186 110.915 108.800 -0.117 0.000 2.332 50 G HA2 0.474 4.434 3.960 -0.000 0.000 0.310 50 G HA3 0.474 4.434 3.960 -0.000 0.000 0.310 50 G C -0.204 174.682 174.900 -0.023 0.000 1.123 50 G CA -0.527 44.529 45.100 -0.072 0.000 0.873 50 G HN 0.486 nan 8.290 nan 0.000 0.460 51 T N 0.721 115.284 114.554 0.014 0.000 3.794 51 T HA 0.366 4.716 4.350 -0.000 0.000 0.300 51 T C 1.615 176.344 174.700 0.049 0.000 0.961 51 T CA 0.458 62.572 62.100 0.023 0.000 1.025 51 T CB 0.120 68.999 68.868 0.017 0.000 1.175 51 T HN 1.536 nan 8.240 nan 0.000 0.474 52 G N 2.077 110.907 108.800 0.050 0.000 2.693 52 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.240 52 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.240 52 G C 0.736 175.709 174.900 0.122 0.000 1.102 52 G CA 1.334 46.458 45.100 0.040 0.000 0.694 52 G HN 0.527 nan 8.290 nan 0.000 0.531 53 D N 0.204 120.693 120.400 0.148 0.000 2.397 53 D HA 0.280 4.920 4.640 -0.000 0.000 0.262 53 D C 1.146 177.617 176.300 0.285 0.000 1.323 53 D CA 1.044 55.159 54.000 0.192 0.000 0.999 53 D CB -0.216 40.652 40.800 0.112 0.000 0.971 53 D HN 0.468 nan 8.370 nan 0.000 0.338 54 L N 0.515 121.838 121.223 0.165 0.000 2.322 54 L HA 0.563 4.903 4.340 -0.000 0.000 0.279 54 L C -0.679 176.247 176.870 0.093 0.000 1.036 54 L CA -0.657 54.255 54.840 0.120 0.000 0.807 54 L CB 0.970 43.060 42.059 0.051 0.000 1.226 54 L HN -0.179 nan 8.230 nan 0.000 0.433 55 D N 2.370 122.813 120.400 0.072 0.000 2.342 55 D HA 0.662 5.301 4.640 -0.000 0.000 0.243 55 D C -0.574 175.537 176.300 -0.314 0.000 1.019 55 D CA -0.101 53.827 54.000 -0.121 0.000 0.864 55 D CB 2.377 43.133 40.800 -0.073 0.000 1.315 55 D HN 0.521 nan 8.370 nan 0.000 0.468 56 L N 1.673 122.615 121.223 -0.470 0.000 2.325 56 L HA 0.494 4.834 4.340 -0.000 0.000 0.278 56 L C -0.924 175.522 176.870 -0.708 0.000 1.023 56 L CA -0.693 53.908 54.840 -0.397 0.000 0.811 56 L CB 0.791 42.720 42.059 -0.217 0.000 1.249 56 L HN 0.315 nan 8.230 nan 0.000 0.431 57 Y N 1.155 121.218 120.300 -0.395 0.000 2.609 57 Y HA 0.572 5.121 4.550 -0.003 0.000 0.342 57 Y C -0.437 175.265 175.900 -0.330 0.000 1.058 57 Y CA -0.974 56.860 58.100 -0.443 0.000 1.055 57 Y CB 1.910 39.873 38.460 -0.829 0.000 1.292 57 Y HN 0.372 nan 8.280 nan 0.000 0.476 58 R N 1.646 122.168 120.500 0.037 0.000 2.502 58 R HA 0.851 5.190 4.340 -0.000 0.000 0.300 58 R C -1.759 174.627 176.300 0.143 0.000 0.984 58 R CA -0.549 55.600 56.100 0.082 0.000 0.882 58 R CB 1.273 31.606 30.300 0.054 0.000 1.180 58 R HN 0.845 nan 8.270 nan 0.000 0.444 59 A N 4.437 127.362 122.820 0.176 0.000 2.340 59 A HA 0.554 4.874 4.320 -0.000 0.000 0.331 59 A C -0.759 176.774 177.584 -0.085 0.000 1.140 59 A CA -0.801 51.281 52.037 0.075 0.000 0.801 59 A CB 1.165 20.148 19.000 -0.027 0.000 1.234 59 A HN 0.793 nan 8.150 nan 0.000 0.469 60 R N 2.137 122.595 120.500 -0.071 0.000 2.265 60 R HA 0.519 4.858 4.340 -0.000 0.000 0.328 60 R C -0.960 175.242 176.300 -0.163 0.000 0.969 60 R CA -0.572 55.460 56.100 -0.112 0.000 0.832 60 R CB 0.547 30.825 30.300 -0.038 0.000 1.139 60 R HN 0.586 nan 8.270 nan 0.000 0.457 61 L N 4.005 124.999 121.223 -0.381 0.000 2.667 61 L HA 0.382 4.721 4.340 -0.000 0.000 0.232 61 L C 1.132 177.809 176.870 -0.322 0.000 1.138 61 L CA 0.957 55.557 54.840 -0.399 0.000 0.921 61 L CB 0.822 42.422 42.059 -0.765 0.000 1.180 61 L HN 1.092 nan 8.230 nan 0.000 0.487 62 G N -0.729 107.933 108.800 -0.230 0.000 2.938 62 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.234 62 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.234 62 G C 0.506 175.386 174.900 -0.033 0.000 1.707 62 G CA 0.039 45.070 45.100 -0.114 0.000 1.299 62 G HN 0.110 nan 8.290 nan 0.000 0.515 63 D N 1.223 121.679 120.400 0.094 0.000 2.378 63 D HA 0.277 4.917 4.640 -0.000 0.000 0.222 63 D C 0.843 177.325 176.300 0.303 0.000 0.980 63 D CA 1.884 56.034 54.000 0.250 0.000 0.907 63 D CB -0.171 40.906 40.800 0.461 0.000 0.899 63 D HN 0.717 nan 8.370 nan 0.000 0.527 64 Y N -2.575 117.785 120.300 0.100 0.000 2.705 64 Y HA 0.623 5.173 4.550 0.000 0.000 0.332 64 Y C -0.852 175.078 175.900 0.050 0.000 1.221 64 Y CA -1.613 56.530 58.100 0.072 0.000 1.059 64 Y CB 1.049 39.559 38.460 0.083 0.000 1.298 64 Y HN -0.448 nan 8.280 nan 0.000 0.459 65 R N 1.225 121.822 120.500 0.162 0.000 2.740 65 R HA 0.753 5.092 4.340 -0.000 0.000 0.282 65 R C -1.454 174.956 176.300 0.183 0.000 0.969 65 R CA -1.262 54.872 56.100 0.058 0.000 0.918 65 R CB 2.770 33.107 30.300 0.061 0.000 1.175 65 R HN 0.752 nan 8.270 nan 0.000 0.464 66 V N 0.264 120.252 119.914 0.124 0.000 2.540 66 V HA 0.641 4.760 4.120 -0.000 0.000 0.302 66 V C -0.283 175.977 176.094 0.277 0.000 1.035 66 V CA -0.776 61.673 62.300 0.249 0.000 0.873 66 V CB 1.636 33.646 31.823 0.312 0.000 0.992 66 V HN 0.630 nan 8.190 nan 0.000 0.428 67 I N 6.455 127.181 120.570 0.259 0.000 2.377 67 I HA 0.677 4.847 4.170 -0.000 0.000 0.293 67 I C -0.522 175.771 176.117 0.293 0.000 0.987 67 I CA -0.630 60.792 61.300 0.204 0.000 1.185 67 I CB 1.680 39.739 38.000 0.098 0.000 1.341 67 I HN 0.964 nan 8.210 nan 0.000 0.455 68 Y N 3.345 123.731 120.300 0.142 0.000 2.644 68 Y HA 0.754 5.304 4.550 0.001 0.000 0.338 68 Y C -0.702 175.264 175.900 0.109 0.000 1.119 68 Y CA -1.162 57.005 58.100 0.112 0.000 1.060 68 Y CB 1.157 39.669 38.460 0.088 0.000 1.294 68 Y HN 0.501 nan 8.280 nan 0.000 0.472 69 S N 0.497 116.328 115.700 0.217 0.000 2.568 69 S HA 0.855 5.324 4.470 -0.000 0.000 0.302 69 S C -1.511 173.159 174.600 0.116 0.000 1.082 69 S CA -0.774 57.481 58.200 0.093 0.000 1.009 69 S CB 1.819 65.045 63.200 0.044 0.000 1.069 69 S HN 0.753 nan 8.310 nan 0.000 0.500 70 V N 2.551 122.467 119.914 0.003 0.000 2.443 70 V HA 0.473 4.593 4.120 -0.000 0.000 0.293 70 V C -0.721 175.168 176.094 -0.342 0.000 1.021 70 V CA -0.740 61.398 62.300 -0.271 0.000 0.848 70 V CB 1.436 32.917 31.823 -0.570 0.000 0.998 70 V HN 0.958 nan 8.190 nan 0.000 0.424 71 N N 3.635 122.191 118.700 -0.241 0.000 2.589 71 N HA 0.237 4.977 4.740 -0.000 0.000 0.232 71 N C 0.441 175.921 175.510 -0.051 0.000 1.015 71 N CA -0.473 52.531 53.050 -0.076 0.000 0.931 71 N CB 0.720 39.207 38.487 0.001 0.000 1.150 71 N HN 0.649 nan 8.380 nan 0.000 0.512 72 W N 2.697 124.082 121.300 0.141 0.000 2.363 72 W HA 0.005 4.667 4.660 0.003 0.000 0.296 72 W C 2.219 178.810 176.519 0.120 0.000 1.212 72 W CA 0.294 57.740 57.345 0.168 0.000 1.260 72 W CB 0.137 29.680 29.460 0.138 0.000 1.131 72 W HN 0.455 nan 8.180 nan 0.000 0.530 73 K N 0.590 121.163 120.400 0.287 0.000 2.002 73 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 73 K C 0.989 177.657 176.600 0.113 0.000 1.048 73 K CA 1.865 58.255 56.287 0.172 0.000 0.930 73 K CB -0.451 32.126 32.500 0.129 0.000 0.714 73 K HN 0.096 nan 8.250 nan 0.000 0.438 74 D N 0.510 120.965 120.400 0.092 0.000 2.354 74 D HA 0.000 4.640 4.640 -0.000 0.000 0.209 74 D C -0.220 176.104 176.300 0.041 0.000 1.015 74 D CA 0.220 54.251 54.000 0.051 0.000 0.867 74 D CB 0.310 41.132 40.800 0.037 0.000 0.933 74 D HN 0.175 nan 8.370 nan 0.000 0.520 75 K N 0.172 120.622 120.400 0.084 0.000 3.162 75 K HA -0.123 4.197 4.320 -0.000 0.000 0.268 75 K C -0.996 175.684 176.600 0.132 0.000 1.062 75 K CA 0.047 56.407 56.287 0.123 0.000 0.769 75 K CB -1.568 30.860 32.500 -0.119 0.000 1.274 75 K HN 0.020 nan 8.250 nan 0.000 0.478 76 V N 2.006 121.959 119.914 0.066 0.000 2.487 76 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 76 V C 0.288 176.357 176.094 -0.041 0.000 1.028 76 V CA -0.700 61.608 62.300 0.015 0.000 0.860 76 V CB 1.875 33.701 31.823 0.005 0.000 0.991 76 V HN 0.199 nan 8.190 nan 0.000 0.427 77 I N 5.094 125.622 120.570 -0.071 0.000 2.378 77 I HA 0.491 4.661 4.170 -0.000 0.000 0.291 77 I C -0.157 175.930 176.117 -0.051 0.000 0.992 77 I CA -0.603 60.631 61.300 -0.111 0.000 1.154 77 I CB 1.597 39.434 38.000 -0.272 0.000 1.315 77 I HN 0.481 nan 8.210 nan 0.000 0.448 78 K N 6.695 127.117 120.400 0.037 0.000 2.323 78 K HA 0.525 4.845 4.320 -0.000 0.000 0.259 78 K C -0.938 175.751 176.600 0.149 0.000 0.947 78 K CA -0.841 55.489 56.287 0.072 0.000 0.819 78 K CB 2.475 35.025 32.500 0.083 0.000 1.109 78 K HN 0.390 nan 8.250 nan 0.000 0.429 79 I N 5.302 125.959 120.570 0.145 0.000 2.308 79 I HA -0.036 4.134 4.170 -0.000 0.000 0.293 79 I C 1.173 177.425 176.117 0.225 0.000 1.078 79 I CA -0.049 61.388 61.300 0.227 0.000 1.292 79 I CB 0.225 38.390 38.000 0.275 0.000 1.423 79 I HN 0.585 nan 8.210 nan 0.000 0.493 80 L N 6.024 127.373 121.223 0.210 0.000 2.049 80 L HA 0.035 4.375 4.340 -0.000 0.000 0.203 80 L C 1.055 177.972 176.870 0.079 0.000 1.074 80 L CA 1.667 56.587 54.840 0.135 0.000 0.749 80 L CB -0.765 41.353 42.059 0.097 0.000 0.907 80 L HN 0.679 nan 8.230 nan 0.000 0.439 81 K N -1.515 118.951 120.400 0.110 0.000 2.617 81 K HA 0.540 4.860 4.320 -0.000 0.000 0.293 81 K C -1.473 175.203 176.600 0.127 0.000 1.034 81 K CA -0.773 55.558 56.287 0.073 0.000 0.884 81 K CB 1.316 33.822 32.500 0.011 0.000 1.541 81 K HN -0.111 nan 8.250 nan 0.000 0.409 82 L N 0.612 121.892 121.223 0.094 0.000 2.322 82 L HA 0.650 4.989 4.340 -0.000 0.000 0.269 82 L C -0.552 176.380 176.870 0.103 0.000 1.012 82 L CA -1.087 53.834 54.840 0.136 0.000 0.815 82 L CB 1.907 44.007 42.059 0.069 0.000 1.295 82 L HN 0.648 nan 8.230 nan 0.000 0.438 83 K N 1.027 121.515 120.400 0.146 0.000 2.536 83 K HA 0.498 4.818 4.320 -0.000 0.000 0.269 83 K C -2.652 174.029 176.600 0.136 0.000 0.965 83 K CA -1.737 54.614 56.287 0.106 0.000 0.860 83 K CB 2.419 34.969 32.500 0.085 0.000 1.423 83 K HN 0.193 nan 8.250 nan 0.000 0.438 84 P HA 0.066 nan 4.420 nan 0.000 0.273 84 P C 0.320 177.684 177.300 0.107 0.000 1.258 84 P CA -0.257 62.901 63.100 0.097 0.000 0.802 84 P CB 0.530 32.264 31.700 0.057 0.000 1.040 85 R N 0.307 120.866 120.500 0.099 0.000 2.133 85 R HA -0.012 4.328 4.340 -0.000 0.000 0.247 85 R C 0.392 176.724 176.300 0.053 0.000 1.151 85 R CA 1.861 58.008 56.100 0.078 0.000 0.971 85 R CB -0.995 29.345 30.300 0.066 0.000 0.866 85 R HN 0.822 nan 8.270 nan 0.000 0.447 86 G N -0.382 108.447 108.800 0.048 0.000 3.152 86 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.666 86 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.666 86 G C -0.698 174.220 174.900 0.030 0.000 1.205 86 G CA -0.329 44.792 45.100 0.036 0.000 1.178 86 G HN 0.279 nan 8.290 nan 0.000 0.510 87 R N 0.085 120.601 120.500 0.027 0.000 2.623 87 R HA 0.222 4.562 4.340 -0.000 0.000 0.217 87 R C 0.889 177.200 176.300 0.018 0.000 1.576 87 R CA 1.347 57.460 56.100 0.022 0.000 1.424 87 R CB -0.870 29.440 30.300 0.018 0.000 0.858 87 R HN 1.855 nan 8.270 nan 0.000 0.497 88 A N 0.000 122.831 122.820 0.018 0.000 2.254 88 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 88 A CA 0.000 52.046 52.037 0.015 0.000 0.836 88 A CB 0.000 19.008 19.000 0.013 0.000 0.831 88 A HN 0.000 nan 8.150 nan 0.000 0.486