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 1jra_1_B DATA FIRST_RESID 7 DATA SEQUENCE DDKVKKEVGR ASWKYFHTLL ARFPDEPTPE EREKLHTFIG LYAELYPCGE DATA SEQUENCE CSYHFVKLIE KYPVQTSSRT AAAMWGcHIH NKVNEYLKKD IYDcATILED DATA SEQUENCE YDCGCS 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.310 176.300 0.016 0.000 2.045 7 D CA 0.000 54.005 54.000 0.008 0.000 0.868 7 D CB 0.000 40.805 40.800 0.008 0.000 0.688 8 D N 0.779 121.192 120.400 0.021 0.000 2.149 8 D HA -0.146 4.485 4.640 -0.015 0.000 0.198 8 D C 1.645 177.964 176.300 0.032 0.000 0.990 8 D CA 1.020 55.038 54.000 0.031 0.000 0.839 8 D CB 0.115 40.932 40.800 0.030 0.000 0.948 8 D HN 0.256 nan 8.370 nan 0.000 0.460 9 K N 1.197 121.612 120.400 0.025 0.000 1.991 9 K HA -0.152 4.159 4.320 -0.015 0.000 0.212 9 K C 2.157 178.772 176.600 0.024 0.000 1.049 9 K CA 1.206 57.508 56.287 0.025 0.000 0.932 9 K CB -0.156 32.354 32.500 0.018 0.000 0.717 9 K HN -0.092 nan 8.250 nan 0.000 0.441 10 V N 1.927 121.849 119.914 0.013 0.000 2.282 10 V HA -0.286 3.824 4.120 -0.015 0.000 0.249 10 V C 2.542 178.641 176.094 0.009 0.000 1.057 10 V CA 2.204 64.506 62.300 0.003 0.000 1.032 10 V CB -0.562 31.253 31.823 -0.012 0.000 0.645 10 V HN 0.448 nan 8.190 nan 0.000 0.447 11 K N -0.088 120.325 120.400 0.021 0.000 2.103 11 K HA -0.240 4.070 4.320 -0.015 0.000 0.207 11 K C 2.236 178.875 176.600 0.065 0.000 1.048 11 K CA 1.713 58.025 56.287 0.042 0.000 0.930 11 K CB -0.090 32.445 32.500 0.059 0.000 0.716 11 K HN 0.469 nan 8.250 nan 0.000 0.444 12 K N 0.266 120.705 120.400 0.066 0.000 2.062 12 K HA -0.114 4.196 4.320 -0.015 0.000 0.205 12 K C 2.020 178.674 176.600 0.089 0.000 1.051 12 K CA 1.492 57.832 56.287 0.088 0.000 0.941 12 K CB 0.010 32.556 32.500 0.077 0.000 0.719 12 K HN 0.256 nan 8.250 nan 0.000 0.440 13 E N 0.641 120.878 120.200 0.062 0.000 2.072 13 E HA -0.139 4.202 4.350 -0.015 0.000 0.191 13 E C 2.106 178.738 176.600 0.052 0.000 0.985 13 E CA 1.105 57.539 56.400 0.057 0.000 0.801 13 E CB -0.049 29.672 29.700 0.035 0.000 0.750 13 E HN 0.019 nan 8.360 nan 0.000 0.452 14 V N 1.176 121.105 119.914 0.024 0.000 2.358 14 V HA -0.171 3.939 4.120 -0.015 0.000 0.246 14 V C 2.399 178.508 176.094 0.026 0.000 1.047 14 V CA 1.976 64.270 62.300 -0.009 0.000 1.035 14 V CB -0.975 30.800 31.823 -0.080 0.000 0.658 14 V HN 0.403 nan 8.190 nan 0.000 0.452 15 G N -0.105 108.732 108.800 0.061 0.000 2.446 15 G HA2 -0.261 3.689 3.960 -0.015 0.000 0.217 15 G HA3 -0.261 3.689 3.960 -0.015 0.000 0.217 15 G C 1.742 176.713 174.900 0.119 0.000 1.168 15 G CA 0.853 45.967 45.100 0.024 0.000 0.771 15 G HN 0.433 nan 8.290 nan 0.000 0.551 16 R N 0.521 121.158 120.500 0.229 0.000 2.083 16 R HA 0.000 4.331 4.340 -0.015 0.000 0.237 16 R C 3.047 179.510 176.300 0.272 0.000 1.137 16 R CA 1.283 57.566 56.100 0.306 0.000 0.951 16 R CB -0.423 30.007 30.300 0.216 0.000 0.851 16 R HN 0.356 nan 8.270 nan 0.000 0.434 17 A N 0.576 123.502 122.820 0.177 0.000 1.902 17 A HA -0.155 4.156 4.320 -0.015 0.000 0.217 17 A C 2.224 179.932 177.584 0.208 0.000 1.181 17 A CA 1.808 53.946 52.037 0.169 0.000 0.623 17 A CB -0.499 18.558 19.000 0.095 0.000 0.818 17 A HN 0.253 nan 8.150 nan 0.000 0.443 18 S N -1.160 114.620 115.700 0.133 0.000 2.356 18 S HA -0.220 4.241 4.470 -0.015 0.000 0.223 18 S C 1.618 176.328 174.600 0.184 0.000 1.032 18 S CA 1.442 59.735 58.200 0.155 0.000 1.005 18 S CB -0.558 62.651 63.200 0.016 0.000 0.867 18 S HN 0.779 nan 8.310 nan 0.000 0.449 19 W N 1.793 123.154 121.300 0.102 0.000 2.358 19 W HA -0.114 4.539 4.660 -0.011 0.000 0.303 19 W C 2.530 179.156 176.519 0.179 0.000 1.208 19 W CA 0.845 58.202 57.345 0.020 0.000 1.274 19 W CB -0.189 29.291 29.460 0.033 0.000 1.138 19 W HN 0.176 nan 8.180 nan 0.000 0.515 20 K N 0.425 121.126 120.400 0.503 0.000 2.032 20 K HA -0.289 4.021 4.320 -0.015 0.000 0.209 20 K C 1.950 178.770 176.600 0.367 0.000 1.048 20 K CA 2.020 58.593 56.287 0.477 0.000 0.927 20 K CB -1.271 31.469 32.500 0.401 0.000 0.712 20 K HN 0.305 nan 8.250 nan 0.000 0.441 21 Y N -0.007 120.431 120.300 0.229 0.000 2.163 21 Y HA -0.150 4.394 4.550 -0.010 0.000 0.288 21 Y C 1.902 177.884 175.900 0.137 0.000 1.136 21 Y CA 1.853 60.059 58.100 0.177 0.000 1.147 21 Y CB -0.826 37.742 38.460 0.180 0.000 0.987 21 Y HN 0.141 nan 8.280 nan 0.000 0.509 22 F N 1.024 120.802 119.950 -0.287 0.000 2.043 22 F HA -0.330 4.187 4.527 -0.017 0.000 0.297 22 F C 2.579 178.094 175.800 -0.474 0.000 1.121 22 F CA 2.605 60.296 58.000 -0.516 0.000 1.199 22 F CB -0.879 37.866 39.000 -0.426 0.000 0.968 22 F HN 0.185 nan 8.300 nan 0.000 0.478 23 H N -0.921 117.993 119.070 -0.261 0.000 2.457 23 H HA -0.062 4.485 4.556 -0.015 0.000 0.294 23 H C 2.211 177.276 175.328 -0.439 0.000 1.064 23 H CA 1.742 57.436 56.048 -0.590 0.000 1.330 23 H CB -0.839 28.148 29.762 -1.292 0.000 1.395 23 H HN 0.315 nan 8.280 nan 0.000 0.541 24 T N 1.574 116.042 114.554 -0.143 0.000 2.812 24 T HA -0.060 4.280 4.350 -0.015 0.000 0.264 24 T C 2.276 176.915 174.700 -0.102 0.000 1.042 24 T CA 0.517 62.630 62.100 0.022 0.000 1.140 24 T CB -0.295 68.655 68.868 0.137 0.000 0.870 24 T HN 0.209 nan 8.240 nan 0.000 0.445 25 L N 0.732 121.781 121.223 -0.290 0.000 2.012 25 L HA -0.065 4.266 4.340 -0.015 0.000 0.210 25 L C 2.211 178.914 176.870 -0.278 0.000 1.073 25 L CA 1.479 56.106 54.840 -0.355 0.000 0.748 25 L CB -0.324 41.333 42.059 -0.670 0.000 0.891 25 L HN 0.250 nan 8.230 nan 0.000 0.431 26 L N -0.191 120.820 121.223 -0.354 0.000 2.083 26 L HA -0.165 4.165 4.340 -0.015 0.000 0.209 26 L C 2.765 179.601 176.870 -0.056 0.000 1.083 26 L CA 1.030 55.722 54.840 -0.247 0.000 0.752 26 L CB -0.817 41.044 42.059 -0.330 0.000 0.899 26 L HN 0.349 nan 8.230 nan 0.000 0.433 27 A N -0.633 122.165 122.820 -0.037 0.000 2.178 27 A HA -0.128 4.183 4.320 -0.015 0.000 0.218 27 A C 2.232 179.845 177.584 0.048 0.000 1.157 27 A CA 1.127 53.188 52.037 0.040 0.000 0.689 27 A CB -0.312 18.740 19.000 0.087 0.000 0.787 27 A HN 0.256 nan 8.150 nan 0.000 0.465 28 R N -1.955 118.562 120.500 0.030 0.000 2.312 28 R HA 0.179 4.509 4.340 -0.015 0.000 0.205 28 R C -0.258 176.074 176.300 0.053 0.000 0.904 28 R CA -0.400 55.717 56.100 0.028 0.000 1.052 28 R CB -0.362 29.941 30.300 0.004 0.000 1.014 28 R HN 0.494 nan 8.270 nan 0.000 0.503 29 F N 4.402 124.301 119.950 -0.086 0.000 2.602 29 F HA 0.079 4.596 4.527 -0.016 0.000 0.367 29 F C -1.630 174.139 175.800 -0.051 0.000 1.126 29 F CA -2.310 55.641 58.000 -0.082 0.000 1.321 29 F CB 0.416 39.361 39.000 -0.092 0.000 1.094 29 F HN -0.038 nan 8.300 nan 0.000 0.594 30 P HA -0.041 nan 4.420 nan 0.000 0.270 30 P C -0.289 176.834 177.300 -0.295 0.000 1.223 30 P CA 0.039 62.892 63.100 -0.411 0.000 0.785 30 P CB 0.787 32.209 31.700 -0.463 0.000 0.923 31 D N 0.496 120.805 120.400 -0.152 0.000 2.234 31 D HA -0.091 4.539 4.640 -0.015 0.000 0.205 31 D C 0.499 176.750 176.300 -0.081 0.000 0.962 31 D CA 1.540 55.495 54.000 -0.075 0.000 0.855 31 D CB 0.246 41.020 40.800 -0.044 0.000 0.951 31 D HN 0.468 nan 8.370 nan 0.000 0.500 32 E N 0.859 120.985 120.200 -0.123 0.000 3.896 32 E HA 0.158 4.498 4.350 -0.015 0.000 0.217 32 E C -2.446 174.068 176.600 -0.145 0.000 1.150 32 E CA -1.841 54.500 56.400 -0.098 0.000 1.338 32 E CB 0.915 30.573 29.700 -0.070 0.000 1.242 32 E HN 0.032 nan 8.360 nan 0.000 0.435 33 P HA -0.051 nan 4.420 nan 0.000 0.266 33 P C 0.048 177.289 177.300 -0.098 0.000 1.193 33 P CA 0.066 63.010 63.100 -0.258 0.000 0.770 33 P CB 0.842 32.361 31.700 -0.302 0.000 0.836 34 T N -0.378 114.127 114.554 -0.082 0.000 2.849 34 T HA 0.261 4.601 4.350 -0.015 0.000 0.284 34 T C -1.800 172.901 174.700 0.001 0.000 1.004 34 T CA -1.780 60.299 62.100 -0.035 0.000 1.021 34 T CB 0.275 69.124 68.868 -0.033 0.000 1.013 34 T HN 0.138 nan 8.240 nan 0.000 0.527 35 P HA -0.152 nan 4.420 nan 0.000 0.216 35 P C 1.526 178.843 177.300 0.028 0.000 1.150 35 P CA 1.468 64.577 63.100 0.014 0.000 0.843 35 P CB -0.015 31.687 31.700 0.003 0.000 0.787 36 E N 0.299 120.514 120.200 0.024 0.000 2.072 36 E HA -0.203 4.138 4.350 -0.015 0.000 0.191 36 E C 1.684 178.324 176.600 0.065 0.000 0.985 36 E CA 1.098 57.520 56.400 0.036 0.000 0.801 36 E CB -0.885 28.829 29.700 0.023 0.000 0.750 36 E HN 0.273 nan 8.360 nan 0.000 0.452 37 E N 0.784 121.025 120.200 0.067 0.000 2.106 37 E HA -0.110 4.231 4.350 -0.015 0.000 0.192 37 E C 2.303 179.069 176.600 0.277 0.000 0.984 37 E CA 0.845 57.324 56.400 0.132 0.000 0.806 37 E CB -0.054 29.651 29.700 0.009 0.000 0.750 37 E HN 0.253 nan 8.360 nan 0.000 0.458 38 R N 0.779 121.419 120.500 0.233 0.000 2.096 38 R HA -0.117 4.213 4.340 -0.015 0.000 0.235 38 R C 2.378 178.748 176.300 0.117 0.000 1.127 38 R CA 0.947 57.181 56.100 0.223 0.000 0.968 38 R CB -0.117 30.261 30.300 0.130 0.000 0.861 38 R HN 0.117 nan 8.270 nan 0.000 0.440 39 E N 1.663 121.919 120.200 0.093 0.000 2.072 39 E HA -0.173 4.168 4.350 -0.015 0.000 0.191 39 E C 1.553 178.230 176.600 0.129 0.000 0.985 39 E CA 1.452 57.903 56.400 0.084 0.000 0.801 39 E CB 0.165 29.897 29.700 0.054 0.000 0.750 39 E HN 0.238 nan 8.360 nan 0.000 0.452 40 K N 0.220 120.695 120.400 0.124 0.000 2.057 40 K HA -0.149 4.162 4.320 -0.015 0.000 0.207 40 K C 2.264 178.944 176.600 0.133 0.000 1.049 40 K CA 1.047 57.411 56.287 0.129 0.000 0.931 40 K CB -0.250 32.320 32.500 0.117 0.000 0.714 40 K HN 0.063 nan 8.250 nan 0.000 0.440 41 L N 0.909 122.182 121.223 0.083 0.000 2.046 41 L HA -0.196 4.135 4.340 -0.015 0.000 0.208 41 L C 2.273 179.140 176.870 -0.005 0.000 1.077 41 L CA 1.963 56.771 54.840 -0.053 0.000 0.747 41 L CB -0.740 41.056 42.059 -0.439 0.000 0.896 41 L HN 0.238 nan 8.230 nan 0.000 0.432 42 H N -1.183 117.839 119.070 -0.080 0.000 2.319 42 H HA -0.149 4.398 4.556 -0.015 0.000 0.299 42 H C 1.958 177.281 175.328 -0.009 0.000 1.092 42 H CA 2.460 58.455 56.048 -0.087 0.000 1.302 42 H CB -0.236 29.479 29.762 -0.079 0.000 1.373 42 H HN 0.348 nan 8.280 nan 0.000 0.497 43 T N 0.247 114.830 114.554 0.049 0.000 2.821 43 T HA -0.137 4.204 4.350 -0.015 0.000 0.267 43 T C 1.683 176.408 174.700 0.041 0.000 1.046 43 T CA 1.173 63.286 62.100 0.022 0.000 1.139 43 T CB -0.541 68.390 68.868 0.106 0.000 0.871 43 T HN 0.350 nan 8.240 nan 0.000 0.454 44 F N 2.017 121.957 119.950 -0.016 0.000 2.102 44 F HA -0.086 4.431 4.527 -0.017 0.000 0.298 44 F C 1.897 177.745 175.800 0.081 0.000 1.105 44 F CA 1.003 59.028 58.000 0.041 0.000 1.239 44 F CB -0.336 38.681 39.000 0.028 0.000 0.991 44 F HN -0.004 nan 8.300 nan 0.000 0.474 45 I N 1.038 121.632 120.570 0.041 0.000 2.208 45 I HA -0.221 3.940 4.170 -0.015 0.000 0.245 45 I C 2.816 178.920 176.117 -0.022 0.000 1.097 45 I CA 1.577 62.892 61.300 0.024 0.000 1.363 45 I CB -2.297 35.687 38.000 -0.026 0.000 1.051 45 I HN 0.337 nan 8.210 nan 0.000 0.413 46 G N 0.831 109.543 108.800 -0.148 0.000 2.418 46 G HA2 -0.180 3.770 3.960 -0.015 0.000 0.217 46 G HA3 -0.180 3.770 3.960 -0.015 0.000 0.217 46 G C 1.828 176.688 174.900 -0.067 0.000 1.158 46 G CA 0.390 45.412 45.100 -0.130 0.000 0.771 46 G HN 0.330 nan 8.290 nan 0.000 0.545 47 L N -1.144 120.025 121.223 -0.089 0.000 2.109 47 L HA 0.012 4.342 4.340 -0.015 0.000 0.207 47 L C 2.552 179.359 176.870 -0.106 0.000 1.086 47 L CA 0.913 55.700 54.840 -0.087 0.000 0.760 47 L CB -0.501 41.510 42.059 -0.081 0.000 0.910 47 L HN 0.279 nan 8.230 nan 0.000 0.437 48 Y N 1.080 121.182 120.300 -0.330 0.000 2.128 48 Y HA -0.334 4.207 4.550 -0.014 0.000 0.284 48 Y C 2.507 178.405 175.900 -0.003 0.000 1.154 48 Y CA 1.611 59.548 58.100 -0.271 0.000 1.149 48 Y CB -0.233 37.996 38.460 -0.384 0.000 0.976 48 Y HN 0.101 nan 8.280 nan 0.000 0.505 49 A N -0.025 122.904 122.820 0.182 0.000 1.873 49 A HA -0.213 4.097 4.320 -0.015 0.000 0.215 49 A C 2.231 179.859 177.584 0.072 0.000 1.186 49 A CA 1.770 53.952 52.037 0.241 0.000 0.616 49 A CB -0.938 18.196 19.000 0.223 0.000 0.823 49 A HN 0.642 nan 8.150 nan 0.000 0.442 50 E N -0.301 119.907 120.200 0.013 0.000 2.106 50 E HA -0.094 4.247 4.350 -0.015 0.000 0.192 50 E C 1.441 178.021 176.600 -0.033 0.000 0.984 50 E CA 0.927 57.322 56.400 -0.008 0.000 0.806 50 E CB -0.132 29.556 29.700 -0.021 0.000 0.750 50 E HN 0.613 nan 8.360 nan 0.000 0.458 51 L N 0.481 121.659 121.223 -0.074 0.000 2.607 51 L HA 0.113 4.444 4.340 -0.015 0.000 0.228 51 L C 0.321 177.082 176.870 -0.181 0.000 1.123 51 L CA -0.551 54.221 54.840 -0.113 0.000 0.890 51 L CB -0.018 41.971 42.059 -0.118 0.000 1.103 51 L HN 0.156 nan 8.230 nan 0.000 0.468 52 Y N 3.523 123.640 120.300 -0.305 0.000 2.805 52 Y HA -0.007 4.537 4.550 -0.009 0.000 0.331 52 Y C -1.524 174.223 175.900 -0.255 0.000 1.241 52 Y CA -2.044 55.820 58.100 -0.394 0.000 1.546 52 Y CB 0.413 38.585 38.460 -0.480 0.000 1.248 52 Y HN -0.031 nan 8.280 nan 0.000 0.559 53 P HA 0.055 nan 4.420 nan 0.000 0.271 53 P C -1.110 175.948 177.300 -0.402 0.000 1.601 53 P CA 0.474 63.225 63.100 -0.581 0.000 0.856 53 P CB -0.433 30.911 31.700 -0.594 0.000 1.820 54 C N -1.278 117.910 119.300 -0.186 0.000 3.018 54 C HA 0.524 4.975 4.460 -0.015 0.000 0.413 54 C C 1.977 176.996 174.990 0.047 0.000 1.015 54 C CA 0.005 59.013 59.018 -0.017 0.000 1.233 54 C CB 0.271 28.068 27.740 0.095 0.000 1.630 54 C HN 0.450 nan 8.230 nan 0.000 0.532 55 G N 3.786 112.592 108.800 0.011 0.000 2.672 55 G HA2 -0.294 3.656 3.960 -0.015 0.000 0.218 55 G HA3 -0.294 3.656 3.960 -0.015 0.000 0.218 55 G C 1.221 176.141 174.900 0.034 0.000 1.238 55 G CA 1.681 46.787 45.100 0.011 0.000 0.791 55 G HN 1.086 nan 8.290 nan 0.000 0.606 56 E N -0.264 119.952 120.200 0.026 0.000 2.110 56 E HA -0.159 4.182 4.350 -0.015 0.000 0.193 56 E C 2.508 179.151 176.600 0.071 0.000 0.988 56 E CA 1.444 57.848 56.400 0.007 0.000 0.804 56 E CB -0.792 28.948 29.700 0.067 0.000 0.745 56 E HN 0.429 nan 8.360 nan 0.000 0.458 57 C N 0.929 120.313 119.300 0.140 0.000 2.413 57 C HA -0.121 4.329 4.460 -0.015 0.000 0.276 57 C C 3.118 178.163 174.990 0.091 0.000 1.236 57 C CA 1.086 60.181 59.018 0.129 0.000 1.735 57 C CB -1.170 26.627 27.740 0.094 0.000 2.031 57 C HN 0.602 nan 8.230 nan 0.000 0.474 58 S N -0.546 115.227 115.700 0.121 0.000 2.368 58 S HA -0.215 4.246 4.470 -0.015 0.000 0.225 58 S C 1.817 176.473 174.600 0.094 0.000 1.030 58 S CA 1.663 59.933 58.200 0.116 0.000 0.999 58 S CB -0.602 62.657 63.200 0.099 0.000 0.844 58 S HN 0.658 nan 8.310 nan 0.000 0.459 59 Y N 1.606 121.871 120.300 -0.058 0.000 2.081 59 Y HA -0.245 4.295 4.550 -0.017 0.000 0.280 59 Y C 2.089 177.931 175.900 -0.095 0.000 1.163 59 Y CA 2.496 60.520 58.100 -0.125 0.000 1.135 59 Y CB -1.037 37.269 38.460 -0.255 0.000 0.970 59 Y HN 0.539 nan 8.280 nan 0.000 0.498 60 H N -2.368 116.633 119.070 -0.115 0.000 2.357 60 H HA -0.115 4.432 4.556 -0.015 0.000 0.301 60 H C 1.879 177.130 175.328 -0.129 0.000 1.082 60 H CA 1.261 57.161 56.048 -0.247 0.000 1.342 60 H CB -0.348 29.307 29.762 -0.178 0.000 1.389 60 H HN 0.365 nan 8.280 nan 0.000 0.511 61 F N 0.621 120.530 119.950 -0.068 0.000 2.234 61 F HA -0.139 4.379 4.527 -0.016 0.000 0.299 61 F C 2.036 177.803 175.800 -0.054 0.000 1.087 61 F CA 0.546 58.498 58.000 -0.081 0.000 1.340 61 F CB -0.252 38.649 39.000 -0.164 0.000 1.031 61 F HN -0.096 nan 8.300 nan 0.000 0.500 62 V N 0.171 120.049 119.914 -0.061 0.000 2.358 62 V HA -0.294 3.817 4.120 -0.015 0.000 0.246 62 V C 2.302 178.296 176.094 -0.168 0.000 1.047 62 V CA 1.978 64.206 62.300 -0.120 0.000 1.035 62 V CB -0.577 31.199 31.823 -0.079 0.000 0.658 62 V HN 0.224 nan 8.190 nan 0.000 0.452 63 K N -0.279 120.001 120.400 -0.199 0.000 2.097 63 K HA -0.059 4.252 4.320 -0.015 0.000 0.205 63 K C 2.123 178.646 176.600 -0.129 0.000 1.050 63 K CA 1.134 57.311 56.287 -0.182 0.000 0.938 63 K CB -0.235 32.116 32.500 -0.248 0.000 0.718 63 K HN 0.349 nan 8.250 nan 0.000 0.442 64 L N 1.102 122.250 121.223 -0.125 0.000 2.017 64 L HA -0.163 4.168 4.340 -0.015 0.000 0.208 64 L C 2.476 179.356 176.870 0.016 0.000 1.073 64 L CA 1.199 56.027 54.840 -0.019 0.000 0.745 64 L CB -0.538 41.484 42.059 -0.062 0.000 0.894 64 L HN 0.264 nan 8.230 nan 0.000 0.432 65 I N -2.922 117.547 120.570 -0.169 0.000 2.614 65 I HA -0.177 3.983 4.170 -0.015 0.000 0.258 65 I C 1.953 178.083 176.117 0.023 0.000 1.189 65 I CA 1.301 62.599 61.300 -0.003 0.000 1.462 65 I CB -0.397 37.531 38.000 -0.120 0.000 1.092 65 I HN 0.249 nan 8.210 nan 0.000 0.442 66 E N 1.616 121.787 120.200 -0.048 0.000 2.170 66 E HA -0.146 4.195 4.350 -0.015 0.000 0.191 66 E C 1.974 178.529 176.600 -0.075 0.000 0.981 66 E CA 0.664 57.035 56.400 -0.048 0.000 0.830 66 E CB -0.022 29.637 29.700 -0.067 0.000 0.775 66 E HN 0.532 nan 8.360 nan 0.000 0.470 67 K N 0.306 120.628 120.400 -0.131 0.000 2.167 67 K HA -0.063 4.248 4.320 -0.015 0.000 0.203 67 K C -0.132 176.161 176.600 -0.511 0.000 1.052 67 K CA 0.847 56.924 56.287 -0.350 0.000 0.956 67 K CB 0.313 32.537 32.500 -0.460 0.000 0.735 67 K HN 0.054 nan 8.250 nan 0.000 0.451 68 Y N 1.726 122.081 120.300 0.093 0.000 2.662 68 Y HA 0.300 4.840 4.550 -0.016 0.000 0.358 68 Y C -2.418 173.673 175.900 0.319 0.000 1.041 68 Y CA -2.778 55.444 58.100 0.202 0.000 1.184 68 Y CB 0.920 39.518 38.460 0.229 0.000 1.114 68 Y HN 0.060 nan 8.280 nan 0.000 0.650 69 P HA -0.101 nan 4.420 nan 0.000 0.266 69 P C 0.401 177.550 177.300 -0.251 0.000 1.193 69 P CA 0.306 63.436 63.100 0.049 0.000 0.770 69 P CB 1.899 33.614 31.700 0.025 0.000 0.836 70 V N 3.703 123.156 119.914 -0.768 0.000 2.617 70 V HA -0.067 4.043 4.120 -0.015 0.000 0.304 70 V C 0.444 176.047 176.094 -0.819 0.000 1.040 70 V CA 0.375 61.634 62.300 -1.735 0.000 1.149 70 V CB -0.146 30.790 31.823 -1.477 0.000 0.914 70 V HN 0.416 nan 8.190 nan 0.000 0.487 71 Q N 4.882 124.282 119.800 -0.667 0.000 2.337 71 Q HA 0.237 4.568 4.340 -0.015 0.000 0.255 71 Q C 0.843 176.731 176.000 -0.187 0.000 0.997 71 Q CA 0.443 56.126 55.803 -0.201 0.000 0.925 71 Q CB 1.105 29.862 28.738 0.031 0.000 1.212 71 Q HN 1.006 nan 8.270 nan 0.000 0.436 72 T N -2.726 111.744 114.554 -0.139 0.000 3.134 72 T HA 0.005 4.346 4.350 -0.015 0.000 0.260 72 T C 1.422 176.209 174.700 0.145 0.000 1.027 72 T CA 0.330 62.386 62.100 -0.072 0.000 0.913 72 T CB 0.165 68.971 68.868 -0.103 0.000 1.046 72 T HN 0.383 nan 8.240 nan 0.000 0.553 73 S N 1.525 117.279 115.700 0.089 0.000 2.419 73 S HA 0.069 4.530 4.470 -0.015 0.000 0.233 73 S C 0.987 175.663 174.600 0.127 0.000 1.016 73 S CA 0.475 58.732 58.200 0.095 0.000 0.974 73 S CB -0.528 62.706 63.200 0.057 0.000 0.786 73 S HN 0.992 nan 8.310 nan 0.000 0.492 74 S N -0.952 114.857 115.700 0.181 0.000 2.636 74 S HA 0.487 4.948 4.470 -0.015 0.000 0.266 74 S C 0.238 174.996 174.600 0.263 0.000 1.147 74 S CA -0.648 57.652 58.200 0.166 0.000 0.815 74 S CB 1.274 64.523 63.200 0.082 0.000 1.119 74 S HN 0.194 nan 8.310 nan 0.000 0.470 75 R N 0.299 120.912 120.500 0.189 0.000 2.082 75 R HA -0.105 4.226 4.340 -0.015 0.000 0.234 75 R C 1.745 178.130 176.300 0.141 0.000 1.136 75 R CA 2.614 58.837 56.100 0.205 0.000 0.935 75 R CB -1.358 28.995 30.300 0.088 0.000 0.842 75 R HN 0.819 nan 8.270 nan 0.000 0.430 76 T N 0.940 115.550 114.554 0.093 0.000 2.665 76 T HA -0.177 4.164 4.350 -0.015 0.000 0.268 76 T C 1.871 176.614 174.700 0.073 0.000 1.035 76 T CA 1.674 63.816 62.100 0.069 0.000 1.151 76 T CB -0.429 68.471 68.868 0.053 0.000 0.862 76 T HN 0.515 nan 8.240 nan 0.000 0.438 77 A N 1.271 124.145 122.820 0.089 0.000 1.940 77 A HA 0.125 4.436 4.320 -0.015 0.000 0.219 77 A C 2.606 180.258 177.584 0.113 0.000 1.176 77 A CA 1.938 54.032 52.037 0.095 0.000 0.631 77 A CB -1.027 18.028 19.000 0.091 0.000 0.814 77 A HN 0.533 nan 8.150 nan 0.000 0.446 78 A N -0.304 122.571 122.820 0.091 0.000 1.872 78 A HA 0.271 4.582 4.320 -0.015 0.000 0.214 78 A C 2.512 180.166 177.584 0.117 0.000 1.187 78 A CA 1.820 53.883 52.037 0.043 0.000 0.614 78 A CB -1.047 17.867 19.000 -0.143 0.000 0.826 78 A HN 1.036 nan 8.150 nan 0.000 0.442 79 A N -1.148 121.713 122.820 0.068 0.000 1.933 79 A HA -0.098 4.213 4.320 -0.015 0.000 0.218 79 A C 2.152 179.760 177.584 0.041 0.000 1.175 79 A CA 2.202 54.269 52.037 0.049 0.000 0.628 79 A CB -0.466 18.563 19.000 0.049 0.000 0.814 79 A HN 0.518 nan 8.150 nan 0.000 0.444 80 M N -1.571 118.031 119.600 0.004 0.000 2.132 80 M HA -0.067 4.404 4.480 -0.015 0.000 0.263 80 M C 1.773 177.905 176.300 -0.281 0.000 1.065 80 M CA 1.512 56.709 55.300 -0.172 0.000 1.122 80 M CB -0.751 31.754 32.600 -0.159 0.000 1.365 80 M HN 0.639 nan 8.290 nan 0.000 0.411 81 W N 0.352 121.551 121.300 -0.168 0.000 2.363 81 W HA -0.014 4.635 4.660 -0.017 0.000 0.296 81 W C 1.921 178.496 176.519 0.093 0.000 1.212 81 W CA 2.160 59.489 57.345 -0.026 0.000 1.260 81 W CB -0.876 28.600 29.460 0.027 0.000 1.131 81 W HN 0.281 nan 8.180 nan 0.000 0.530 82 G N -0.268 108.585 108.800 0.088 0.000 2.418 82 G HA2 -0.370 3.581 3.960 -0.015 0.000 0.217 82 G HA3 -0.370 3.581 3.960 -0.015 0.000 0.217 82 G C 1.526 176.559 174.900 0.222 0.000 1.158 82 G CA 1.254 46.416 45.100 0.103 0.000 0.771 82 G HN 0.450 nan 8.290 nan 0.000 0.545 83 c N 0.198 118.846 118.600 0.079 0.000 2.446 83 c HA 0.013 4.574 4.570 -0.015 0.000 0.277 83 c C 2.574 176.673 174.090 0.016 0.000 1.275 83 c CA 1.305 57.638 56.329 0.007 0.000 1.727 83 c CB -1.269 41.212 42.510 -0.049 0.000 2.010 83 c HN 0.645 nan 8.230 nan 0.000 0.486 84 H N -0.814 118.190 119.070 -0.110 0.000 2.353 84 H HA -0.134 4.413 4.556 -0.016 0.000 0.300 84 H C 2.082 177.243 175.328 -0.278 0.000 1.090 84 H CA 1.615 57.552 56.048 -0.185 0.000 1.327 84 H CB -0.057 29.595 29.762 -0.184 0.000 1.383 84 H HN 0.419 nan 8.280 nan 0.000 0.508 85 I N 0.269 120.658 120.570 -0.302 0.000 2.315 85 I HA -0.237 3.924 4.170 -0.015 0.000 0.248 85 I C 2.332 178.439 176.117 -0.016 0.000 1.117 85 I CA 1.452 62.562 61.300 -0.317 0.000 1.404 85 I CB -0.400 37.151 38.000 -0.747 0.000 1.071 85 I HN 0.286 nan 8.210 nan 0.000 0.419 86 H N -0.413 118.563 119.070 -0.156 0.000 2.389 86 H HA -0.104 4.444 4.556 -0.014 0.000 0.299 86 H C 1.786 176.928 175.328 -0.309 0.000 1.081 86 H CA 1.049 56.839 56.048 -0.431 0.000 1.345 86 H CB 0.244 29.592 29.762 -0.690 0.000 1.393 86 H HN 0.280 nan 8.280 nan 0.000 0.520 87 N N 0.474 119.129 118.700 -0.074 0.000 2.381 87 N HA -0.107 4.624 4.740 -0.015 0.000 0.182 87 N C 1.551 177.033 175.510 -0.047 0.000 1.025 87 N CA 0.587 53.582 53.050 -0.090 0.000 0.888 87 N CB 0.038 38.486 38.487 -0.066 0.000 0.965 87 N HN 0.337 nan 8.380 nan 0.000 0.438 88 K N 0.548 120.919 120.400 -0.049 0.000 2.097 88 K HA 0.037 4.348 4.320 -0.015 0.000 0.205 88 K C 1.997 178.639 176.600 0.070 0.000 1.050 88 K CA 0.418 56.682 56.287 -0.037 0.000 0.938 88 K CB -0.544 31.892 32.500 -0.105 0.000 0.718 88 K HN 0.025 nan 8.250 nan 0.000 0.442 89 V N 2.481 122.469 119.914 0.123 0.000 2.358 89 V HA -0.229 3.881 4.120 -0.015 0.000 0.246 89 V C 1.969 178.169 176.094 0.176 0.000 1.047 89 V CA 1.568 63.989 62.300 0.202 0.000 1.035 89 V CB -0.536 31.452 31.823 0.275 0.000 0.658 89 V HN 0.278 nan 8.190 nan 0.000 0.452 90 N N 0.210 118.969 118.700 0.097 0.000 2.069 90 N HA -0.221 4.509 4.740 -0.015 0.000 0.191 90 N C 1.904 177.436 175.510 0.037 0.000 1.031 90 N CA 1.825 54.899 53.050 0.039 0.000 0.852 90 N CB -0.375 38.083 38.487 -0.049 0.000 1.018 90 N HN 0.641 nan 8.380 nan 0.000 0.423 91 E N -0.332 119.890 120.200 0.037 0.000 2.070 91 E HA -0.250 4.091 4.350 -0.015 0.000 0.197 91 E C 1.866 178.503 176.600 0.062 0.000 1.004 91 E CA 1.057 57.477 56.400 0.034 0.000 0.805 91 E CB -0.199 29.518 29.700 0.028 0.000 0.744 91 E HN 0.381 nan 8.360 nan 0.000 0.451 92 Y N 0.861 121.148 120.300 -0.023 0.000 2.165 92 Y HA -0.145 4.396 4.550 -0.016 0.000 0.286 92 Y C 1.711 177.594 175.900 -0.028 0.000 1.155 92 Y CA 1.503 59.579 58.100 -0.041 0.000 1.164 92 Y CB -0.026 38.389 38.460 -0.075 0.000 0.978 92 Y HN 0.052 nan 8.280 nan 0.000 0.513 93 L N 0.558 121.744 121.223 -0.061 0.000 2.612 93 L HA 0.017 4.348 4.340 -0.015 0.000 0.230 93 L C 0.431 177.251 176.870 -0.084 0.000 1.140 93 L CA 0.273 55.047 54.840 -0.110 0.000 0.896 93 L CB -0.248 41.826 42.059 0.025 0.000 1.065 93 L HN 0.013 nan 8.230 nan 0.000 0.447 94 K N 0.216 120.571 120.400 -0.075 0.000 3.129 94 K HA -0.160 4.151 4.320 -0.015 0.000 0.273 94 K C -0.209 176.375 176.600 -0.027 0.000 1.123 94 K CA 0.942 57.198 56.287 -0.052 0.000 0.800 94 K CB -1.780 30.681 32.500 -0.065 0.000 1.238 94 K HN 0.440 nan 8.250 nan 0.000 0.492 95 K N 0.643 121.034 120.400 -0.015 0.000 2.168 95 K HA 0.300 4.610 4.320 -0.015 0.000 0.239 95 K C 0.084 176.673 176.600 -0.018 0.000 0.999 95 K CA -1.025 55.257 56.287 -0.010 0.000 0.900 95 K CB 0.896 33.397 32.500 0.001 0.000 1.111 95 K HN -0.068 nan 8.250 nan 0.000 0.452 96 D N 0.954 121.343 120.400 -0.018 0.000 2.399 96 D HA 0.056 4.686 4.640 -0.015 0.000 0.241 96 D C -0.110 176.173 176.300 -0.028 0.000 1.133 96 D CA 0.017 54.005 54.000 -0.020 0.000 0.890 96 D CB 0.506 41.298 40.800 -0.013 0.000 1.201 96 D HN 0.141 nan 8.370 nan 0.000 0.432 97 I N 1.978 122.532 120.570 -0.027 0.000 2.416 97 I HA 0.022 4.182 4.170 -0.015 0.000 0.288 97 I C -0.021 176.097 176.117 0.002 0.000 1.051 97 I CA -0.401 60.883 61.300 -0.026 0.000 1.375 97 I CB 0.113 38.094 38.000 -0.031 0.000 1.407 97 I HN 0.202 nan 8.210 nan 0.000 0.516 98 Y N 5.662 125.864 120.300 -0.164 0.000 2.335 98 Y HA 0.174 4.716 4.550 -0.014 0.000 0.331 98 Y C 0.504 176.335 175.900 -0.114 0.000 1.094 98 Y CA -0.401 57.600 58.100 -0.165 0.000 1.253 98 Y CB 0.545 38.847 38.460 -0.264 0.000 1.203 98 Y HN 0.547 nan 8.280 nan 0.000 0.508 99 D N 4.673 124.819 120.400 -0.424 0.000 2.358 99 D HA 0.013 4.644 4.640 -0.015 0.000 0.258 99 D C -0.012 176.124 176.300 -0.272 0.000 1.223 99 D CA 0.110 53.928 54.000 -0.303 0.000 0.886 99 D CB 0.603 41.210 40.800 -0.321 0.000 1.120 99 D HN 0.751 nan 8.370 nan 0.000 0.482 100 c N 3.803 122.376 118.600 -0.045 0.000 2.613 100 c HA 0.223 4.784 4.570 -0.015 0.000 0.273 100 c C 2.274 176.364 174.090 0.001 0.000 1.304 100 c CA 0.107 56.457 56.329 0.036 0.000 1.702 100 c CB -1.510 41.040 42.510 0.068 0.000 1.792 100 c HN 0.735 nan 8.230 nan 0.000 0.588 101 A N 1.280 124.073 122.820 -0.044 0.000 2.070 101 A HA -0.125 4.186 4.320 -0.015 0.000 0.220 101 A C 1.860 179.431 177.584 -0.021 0.000 1.159 101 A CA 2.159 54.176 52.037 -0.032 0.000 0.656 101 A CB -0.502 18.467 19.000 -0.052 0.000 0.800 101 A HN 0.627 nan 8.150 nan 0.000 0.453 102 T N -4.026 110.513 114.554 -0.024 0.000 3.415 102 T HA 0.312 4.653 4.350 -0.015 0.000 0.282 102 T C 0.894 175.626 174.700 0.053 0.000 1.007 102 T CA 0.071 62.171 62.100 -0.001 0.000 0.958 102 T CB -0.209 68.640 68.868 -0.031 0.000 1.171 102 T HN 0.072 nan 8.240 nan 0.000 0.500 103 I N 1.543 122.164 120.570 0.085 0.000 2.248 103 I HA -0.076 4.084 4.170 -0.015 0.000 0.248 103 I C 1.757 177.987 176.117 0.189 0.000 1.107 103 I CA 1.371 62.767 61.300 0.159 0.000 1.373 103 I CB -0.220 37.838 38.000 0.096 0.000 1.055 103 I HN 0.457 nan 8.210 nan 0.000 0.418 104 L N -0.531 120.762 121.223 0.117 0.000 2.068 104 L HA -0.134 4.197 4.340 -0.015 0.000 0.204 104 L C 2.369 179.304 176.870 0.108 0.000 1.076 104 L CA 1.153 56.063 54.840 0.116 0.000 0.753 104 L CB -0.753 41.349 42.059 0.073 0.000 0.910 104 L HN 0.116 nan 8.230 nan 0.000 0.439 105 E N 0.262 120.499 120.200 0.062 0.000 2.153 105 E HA -0.210 4.131 4.350 -0.015 0.000 0.194 105 E C 1.656 178.254 176.600 -0.004 0.000 0.988 105 E CA 1.128 57.545 56.400 0.028 0.000 0.811 105 E CB -0.198 29.506 29.700 0.006 0.000 0.746 105 E HN 0.371 nan 8.360 nan 0.000 0.466 106 D N -0.667 119.724 120.400 -0.015 0.000 2.264 106 D HA -0.126 4.505 4.640 -0.015 0.000 0.208 106 D C -0.007 176.014 176.300 -0.465 0.000 0.966 106 D CA 1.038 54.911 54.000 -0.211 0.000 0.864 106 D CB 0.069 40.756 40.800 -0.189 0.000 0.933 106 D HN 0.328 nan 8.370 nan 0.000 0.499 107 Y N 0.280 120.615 120.300 0.057 0.000 2.480 107 Y HA 0.215 4.755 4.550 -0.016 0.000 0.356 107 Y C -0.231 175.703 175.900 0.056 0.000 0.922 107 Y CA -1.171 56.971 58.100 0.069 0.000 1.146 107 Y CB 0.278 38.794 38.460 0.093 0.000 1.185 107 Y HN -0.274 nan 8.280 nan 0.000 0.624 108 D N -0.129 120.339 120.400 0.113 0.000 2.414 108 D HA 0.001 4.631 4.640 -0.015 0.000 0.242 108 D C 1.368 177.728 176.300 0.099 0.000 1.129 108 D CA 0.010 54.063 54.000 0.088 0.000 0.885 108 D CB 1.039 41.869 40.800 0.049 0.000 1.198 108 D HN 0.579 nan 8.370 nan 0.000 0.437 109 C N 2.657 122.008 119.300 0.085 0.000 2.449 109 C HA 0.285 4.735 4.460 -0.015 0.000 0.283 109 C C 1.972 177.003 174.990 0.069 0.000 1.453 109 C CA 0.045 59.112 59.018 0.081 0.000 1.779 109 C CB -1.438 26.338 27.740 0.060 0.000 1.779 109 C HN 0.860 nan 8.230 nan 0.000 0.546 110 G N 0.597 109.431 108.800 0.056 0.000 2.233 110 G HA2 -0.296 3.654 3.960 -0.015 0.000 0.270 110 G HA3 -0.296 3.654 3.960 -0.015 0.000 0.270 110 G C 0.207 175.131 174.900 0.041 0.000 1.011 110 G CA 0.888 46.015 45.100 0.046 0.000 0.762 110 G HN 1.512 nan 8.290 nan 0.000 0.511 111 C N -1.088 118.236 119.300 0.039 0.000 2.656 111 C HA 0.977 5.428 4.460 -0.015 0.000 0.404 111 C C 1.480 176.484 174.990 0.024 0.000 1.423 111 C CA 0.043 59.080 59.018 0.032 0.000 1.784 111 C CB 1.212 28.973 27.740 0.035 0.000 2.093 111 C HN 1.334 nan 8.230 nan 0.000 0.492 112 S N 0.000 115.712 115.700 0.019 0.000 2.498 112 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 112 S CA 0.000 58.208 58.200 0.013 0.000 1.107 112 S CB 0.000 63.207 63.200 0.011 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517