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 1u9m_1_D DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEVLREQAGG DATA SEQUENCE DATENWEDVG HSTDARELSK TFIIGELHPD DR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.482 177.584 -0.169 0.000 1.274 3 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 3 A CB 0.000 18.929 19.000 -0.119 0.000 0.831 4 V N 0.090 119.846 119.914 -0.263 0.000 3.120 4 V HA 0.766 4.887 4.120 0.001 0.000 0.303 4 V C -1.094 174.726 176.094 -0.456 0.000 1.238 4 V CA -0.533 61.564 62.300 -0.337 0.000 1.008 4 V CB 2.048 33.627 31.823 -0.405 0.000 1.064 4 V HN 1.181 nan 8.190 nan 0.000 0.434 5 K N 4.384 124.568 120.400 -0.360 0.000 2.265 5 K HA 0.556 4.877 4.320 0.001 0.000 0.267 5 K C -1.950 174.469 176.600 -0.301 0.000 0.994 5 K CA -0.497 55.576 56.287 -0.356 0.000 0.860 5 K CB 1.038 33.376 32.500 -0.271 0.000 1.099 5 K HN 0.652 nan 8.250 nan 0.000 0.448 6 Y N 3.034 123.187 120.300 -0.245 0.000 2.342 6 Y HA 0.301 4.851 4.550 0.000 0.000 0.334 6 Y C -0.698 175.078 175.900 -0.207 0.000 1.067 6 Y CA -0.739 57.260 58.100 -0.168 0.000 1.128 6 Y CB 0.922 39.243 38.460 -0.231 0.000 1.200 6 Y HN 0.427 nan 8.280 nan 0.000 0.464 7 Y N 0.419 120.860 120.300 0.236 0.000 2.429 7 Y HA 0.441 4.991 4.550 -0.000 0.000 0.342 7 Y C 0.597 176.628 175.900 0.219 0.000 1.004 7 Y CA -1.164 57.060 58.100 0.207 0.000 1.075 7 Y CB 1.733 40.293 38.460 0.167 0.000 1.214 7 Y HN 0.583 nan 8.280 nan 0.000 0.455 8 T N -0.471 114.292 114.554 0.348 0.000 2.899 8 T HA 0.244 4.594 4.350 0.001 0.000 0.284 8 T C 1.097 175.926 174.700 0.216 0.000 1.004 8 T CA -0.747 61.492 62.100 0.231 0.000 1.043 8 T CB 0.953 69.899 68.868 0.129 0.000 1.013 8 T HN 0.791 nan 8.240 nan 0.000 0.518 9 L N 0.354 121.665 121.223 0.147 0.000 2.042 9 L HA -0.109 4.232 4.340 0.001 0.000 0.210 9 L C 3.101 180.044 176.870 0.122 0.000 1.076 9 L CA 1.640 56.556 54.840 0.126 0.000 0.749 9 L CB -0.378 41.731 42.059 0.083 0.000 0.893 9 L HN 0.864 nan 8.230 nan 0.000 0.432 10 E N 0.340 120.600 120.200 0.100 0.000 2.130 10 E HA -0.284 4.066 4.350 0.001 0.000 0.196 10 E C 1.834 178.496 176.600 0.103 0.000 0.998 10 E CA 1.963 58.411 56.400 0.081 0.000 0.806 10 E CB 0.048 29.783 29.700 0.059 0.000 0.738 10 E HN 0.756 nan 8.360 nan 0.000 0.459 11 E N -0.393 119.905 120.200 0.164 0.000 2.299 11 E HA -0.054 4.296 4.350 0.001 0.000 0.193 11 E C 2.293 179.052 176.600 0.265 0.000 0.998 11 E CA 0.337 56.859 56.400 0.203 0.000 0.851 11 E CB -0.319 29.553 29.700 0.287 0.000 0.795 11 E HN 0.267 nan 8.360 nan 0.000 0.492 12 I N 1.527 122.272 120.570 0.292 0.000 2.439 12 I HA -0.222 3.949 4.170 0.001 0.000 0.251 12 I C 2.278 178.523 176.117 0.213 0.000 1.139 12 I CA 1.096 62.601 61.300 0.341 0.000 1.438 12 I CB -0.183 37.985 38.000 0.280 0.000 1.085 12 I HN 0.105 nan 8.210 nan 0.000 0.427 13 Q N 0.673 120.547 119.800 0.125 0.000 2.364 13 Q HA -0.169 4.172 4.340 0.001 0.000 0.209 13 Q C 1.707 177.698 176.000 -0.015 0.000 0.977 13 Q CA 0.939 56.775 55.803 0.055 0.000 0.885 13 Q CB -0.054 28.707 28.738 0.039 0.000 0.941 13 Q HN 0.452 nan 8.270 nan 0.000 0.464 14 K N -0.052 120.307 120.400 -0.068 0.000 2.487 14 K HA 0.012 4.333 4.320 0.001 0.000 0.192 14 K C 0.013 176.318 176.600 -0.492 0.000 1.027 14 K CA 0.292 56.426 56.287 -0.254 0.000 1.054 14 K CB 0.424 32.740 32.500 -0.307 0.000 0.824 14 K HN 0.280 nan 8.250 nan 0.000 0.510 15 H N 1.026 119.930 119.070 -0.277 0.000 2.410 15 H HA 0.114 4.670 4.556 0.001 0.000 0.232 15 H C -0.018 175.204 175.328 -0.177 0.000 1.535 15 H CA -0.059 55.751 56.048 -0.397 0.000 1.310 15 H CB -0.144 29.063 29.762 -0.924 0.000 1.518 15 H HN 0.392 nan 8.280 nan 0.000 0.545 16 N N 0.662 119.318 118.700 -0.073 0.000 2.170 16 N HA -0.051 4.689 4.740 0.001 0.000 0.222 16 N C -0.222 175.270 175.510 -0.029 0.000 1.218 16 N CA -0.482 52.554 53.050 -0.024 0.000 0.889 16 N CB 0.564 39.037 38.487 -0.023 0.000 1.083 16 N HN 0.282 nan 8.380 nan 0.000 0.520 17 N N -0.504 118.166 118.700 -0.050 0.000 2.563 17 N HA 0.149 4.890 4.740 0.001 0.000 0.288 17 N C 0.419 175.918 175.510 -0.017 0.000 1.246 17 N CA -0.819 52.209 53.050 -0.038 0.000 0.946 17 N CB 1.164 39.617 38.487 -0.057 0.000 1.213 17 N HN -0.133 nan 8.380 nan 0.000 0.578 18 S N -1.214 114.479 115.700 -0.012 0.000 2.515 18 S HA -0.016 4.455 4.470 0.001 0.000 0.231 18 S C 1.041 175.645 174.600 0.007 0.000 0.987 18 S CA 0.822 59.022 58.200 0.001 0.000 0.936 18 S CB -0.364 62.836 63.200 -0.001 0.000 0.766 18 S HN 0.520 nan 8.310 nan 0.000 0.528 19 K N 0.156 120.552 120.400 -0.007 0.000 2.167 19 K HA 0.133 4.454 4.320 0.001 0.000 0.203 19 K C 0.356 176.966 176.600 0.017 0.000 1.052 19 K CA 0.543 56.829 56.287 -0.001 0.000 0.956 19 K CB 0.070 32.555 32.500 -0.025 0.000 0.735 19 K HN 0.148 nan 8.250 nan 0.000 0.451 20 S N 0.640 116.343 115.700 0.004 0.000 2.614 20 S HA 0.154 4.625 4.470 0.001 0.000 0.259 20 S C -1.354 173.261 174.600 0.025 0.000 1.118 20 S CA -0.624 57.595 58.200 0.032 0.000 1.065 20 S CB 1.387 64.594 63.200 0.011 0.000 1.121 20 S HN -0.004 nan 8.310 nan 0.000 0.458 21 T N 5.455 120.083 114.554 0.124 0.000 2.853 21 T HA 0.429 4.779 4.350 0.001 0.000 0.317 21 T C -1.054 173.838 174.700 0.320 0.000 1.059 21 T CA -0.200 61.986 62.100 0.144 0.000 0.954 21 T CB -0.009 68.907 68.868 0.080 0.000 0.994 21 T HN 0.479 nan 8.240 nan 0.000 0.479 22 W N 4.350 125.644 121.300 -0.009 0.000 2.627 22 W HA 0.761 5.422 4.660 0.003 0.000 0.339 22 W C -0.588 175.899 176.519 -0.053 0.000 1.058 22 W CA -1.543 55.760 57.345 -0.070 0.000 1.223 22 W CB 0.996 30.366 29.460 -0.150 0.000 1.389 22 W HN 0.468 nan 8.180 nan 0.000 0.541 23 L N 0.371 121.674 121.223 0.133 0.000 2.671 23 L HA 0.704 5.044 4.340 0.001 0.000 0.259 23 L C -1.291 175.580 176.870 0.002 0.000 1.021 23 L CA -1.571 53.293 54.840 0.040 0.000 0.871 23 L CB 1.131 43.166 42.059 -0.041 0.000 1.472 23 L HN 0.304 nan 8.230 nan 0.000 0.410 24 I N 1.697 122.253 120.570 -0.024 0.000 2.441 24 I HA 0.576 4.747 4.170 0.001 0.000 0.295 24 I C -0.923 175.110 176.117 -0.140 0.000 0.994 24 I CA -0.595 60.693 61.300 -0.020 0.000 1.144 24 I CB 1.832 39.844 38.000 0.020 0.000 1.314 24 I HN 0.421 nan 8.210 nan 0.000 0.445 25 L N 6.290 127.425 121.223 -0.146 0.000 2.406 25 L HA 0.467 4.807 4.340 0.001 0.000 0.270 25 L C -0.093 176.716 176.870 -0.102 0.000 0.982 25 L CA -0.380 54.257 54.840 -0.339 0.000 0.843 25 L CB 1.168 42.764 42.059 -0.772 0.000 1.225 25 L HN 0.812 nan 8.230 nan 0.000 0.412 26 H N 1.469 120.541 119.070 0.002 0.000 1.452 26 H HA -0.366 4.190 4.556 0.001 0.000 0.090 26 H C 0.188 175.602 175.328 0.142 0.000 0.623 26 H CA 2.614 58.724 56.048 0.103 0.000 1.901 26 H CB -1.028 28.810 29.762 0.126 0.000 2.257 26 H HN 0.757 nan 8.280 nan 0.000 0.961 27 Y N 0.667 121.091 120.300 0.206 0.000 2.507 27 Y HA 0.524 5.075 4.550 0.001 0.000 0.254 27 Y C -0.079 175.876 175.900 0.090 0.000 1.171 27 Y CA -0.437 57.728 58.100 0.108 0.000 1.238 27 Y CB 0.324 38.827 38.460 0.071 0.000 1.148 27 Y HN 0.055 nan 8.280 nan 0.000 0.525 28 K N 0.886 121.152 120.400 -0.223 0.000 2.156 28 K HA 0.648 4.968 4.320 0.001 0.000 0.254 28 K C -1.156 175.399 176.600 -0.076 0.000 0.950 28 K CA -1.091 55.049 56.287 -0.246 0.000 0.849 28 K CB 2.780 35.001 32.500 -0.465 0.000 1.100 28 K HN -0.067 nan 8.250 nan 0.000 0.434 29 V N 3.214 122.996 119.914 -0.221 0.000 2.398 29 V HA 0.327 4.448 4.120 0.001 0.000 0.286 29 V C -1.145 174.710 176.094 -0.397 0.000 1.026 29 V CA -0.796 61.378 62.300 -0.211 0.000 0.868 29 V CB 0.362 31.984 31.823 -0.336 0.000 0.982 29 V HN 0.555 nan 8.190 nan 0.000 0.443 30 Y N 1.685 121.766 120.300 -0.365 0.000 2.468 30 Y HA 0.553 5.104 4.550 0.001 0.000 0.342 30 Y C 0.049 175.727 175.900 -0.371 0.000 1.021 30 Y CA -1.548 56.355 58.100 -0.328 0.000 1.079 30 Y CB 1.497 39.794 38.460 -0.272 0.000 1.226 30 Y HN 0.548 nan 8.280 nan 0.000 0.460 31 D N 2.970 123.273 120.400 -0.162 0.000 2.441 31 D HA 0.291 4.931 4.640 0.001 0.000 0.231 31 D C -0.284 176.037 176.300 0.035 0.000 1.073 31 D CA -0.111 53.827 54.000 -0.104 0.000 0.850 31 D CB 0.922 41.626 40.800 -0.159 0.000 1.062 31 D HN 0.667 nan 8.370 nan 0.000 0.524 32 L N 2.866 124.092 121.223 0.005 0.000 2.667 32 L HA 0.085 4.426 4.340 0.001 0.000 0.232 32 L C 2.020 178.893 176.870 0.005 0.000 1.138 32 L CA -0.121 54.638 54.840 -0.135 0.000 0.921 32 L CB 0.150 42.111 42.059 -0.163 0.000 1.180 32 L HN 0.290 nan 8.230 nan 0.000 0.487 33 T N 0.394 115.007 114.554 0.097 0.000 2.685 33 T HA -0.242 4.108 4.350 0.001 0.000 0.268 33 T C 1.720 176.473 174.700 0.088 0.000 1.034 33 T CA 1.683 63.843 62.100 0.101 0.000 1.149 33 T CB -0.092 68.859 68.868 0.139 0.000 0.860 33 T HN 0.356 nan 8.240 nan 0.000 0.449 34 K N -0.469 120.008 120.400 0.128 0.000 2.444 34 K HA 0.216 4.536 4.320 0.001 0.000 0.193 34 K C 1.402 178.112 176.600 0.184 0.000 1.024 34 K CA 0.077 56.455 56.287 0.152 0.000 1.077 34 K CB 0.075 32.694 32.500 0.198 0.000 0.833 34 K HN 0.393 nan 8.250 nan 0.000 0.517 35 F N 0.762 120.656 119.950 -0.093 0.000 2.717 35 F HA 0.139 4.666 4.527 0.000 0.000 0.295 35 F C 1.395 177.141 175.800 -0.089 0.000 1.117 35 F CA -0.004 57.892 58.000 -0.172 0.000 1.361 35 F CB 0.276 38.849 39.000 -0.712 0.000 1.112 35 F HN -0.152 nan 8.300 nan 0.000 0.594 36 L N 0.649 121.783 121.223 -0.149 0.000 1.991 36 L HA -0.293 4.048 4.340 0.001 0.000 0.221 36 L C 1.651 178.411 176.870 -0.182 0.000 1.079 36 L CA 1.985 56.728 54.840 -0.161 0.000 0.778 36 L CB -0.766 41.261 42.059 -0.053 0.000 0.893 36 L HN 0.180 nan 8.230 nan 0.000 0.437 37 E N -0.434 119.694 120.200 -0.120 0.000 2.485 37 E HA -0.088 4.263 4.350 0.001 0.000 0.194 37 E C 0.797 177.326 176.600 -0.118 0.000 1.098 37 E CA 0.215 56.560 56.400 -0.092 0.000 0.878 37 E CB 0.120 29.797 29.700 -0.038 0.000 0.939 37 E HN 0.600 nan 8.360 nan 0.000 0.503 38 E N -0.383 119.676 120.200 -0.236 0.000 2.639 38 E HA 0.022 4.373 4.350 0.001 0.000 0.225 38 E C -0.006 176.377 176.600 -0.362 0.000 0.921 38 E CA -0.151 56.126 56.400 -0.205 0.000 1.184 38 E CB 0.470 30.132 29.700 -0.064 0.000 1.160 38 E HN 0.261 nan 8.360 nan 0.000 0.547 39 H N 2.870 121.452 119.070 -0.812 0.000 3.091 39 H HA 0.028 4.585 4.556 0.001 0.000 0.289 39 H C -1.783 173.408 175.328 -0.229 0.000 0.995 39 H CA -1.514 54.069 56.048 -0.774 0.000 1.461 39 H CB 1.032 30.381 29.762 -0.689 0.000 1.510 39 H HN -0.098 nan 8.280 nan 0.000 0.546 40 P HA -0.101 nan 4.420 nan 0.000 0.220 40 P C 1.154 178.230 177.300 -0.374 0.000 1.144 40 P CA 1.382 64.366 63.100 -0.194 0.000 0.800 40 P CB 0.135 31.813 31.700 -0.037 0.000 0.772 41 G N -1.596 106.671 108.800 -0.889 0.000 3.141 41 G HA2 0.401 4.361 3.960 0.001 0.000 0.218 41 G HA3 0.401 4.361 3.960 0.001 0.000 0.218 41 G C 0.547 175.200 174.900 -0.412 0.000 1.170 41 G CA 0.244 44.932 45.100 -0.688 0.000 0.769 41 G HN 0.526 nan 8.290 nan 0.000 0.546 42 G N 0.540 109.138 108.800 -0.337 0.000 2.733 42 G HA2 -0.138 3.822 3.960 0.001 0.000 0.686 42 G HA3 -0.138 3.822 3.960 0.001 0.000 0.686 42 G C 0.456 175.378 174.900 0.036 0.000 1.373 42 G CA 0.152 45.186 45.100 -0.110 0.000 0.838 42 G HN 0.612 nan 8.290 nan 0.000 0.588 43 E N -0.359 119.852 120.200 0.018 0.000 2.442 43 E HA 0.078 4.429 4.350 0.001 0.000 0.195 43 E C 1.617 178.243 176.600 0.044 0.000 1.030 43 E CA 0.910 57.333 56.400 0.039 0.000 0.869 43 E CB 0.075 29.768 29.700 -0.011 0.000 0.857 43 E HN 0.489 nan 8.360 nan 0.000 0.505 44 E N 1.051 121.270 120.200 0.032 0.000 2.051 44 E HA -0.156 4.194 4.350 0.001 0.000 0.192 44 E C 2.205 178.833 176.600 0.046 0.000 0.991 44 E CA 1.240 57.657 56.400 0.027 0.000 0.799 44 E CB -0.323 29.385 29.700 0.014 0.000 0.748 44 E HN 0.246 nan 8.360 nan 0.000 0.449 45 V N 1.195 121.154 119.914 0.074 0.000 2.490 45 V HA -0.198 3.923 4.120 0.001 0.000 0.250 45 V C 2.252 178.406 176.094 0.099 0.000 1.061 45 V CA 1.191 63.548 62.300 0.095 0.000 1.064 45 V CB -0.241 31.662 31.823 0.133 0.000 0.670 45 V HN 0.182 nan 8.190 nan 0.000 0.461 46 L N -0.729 120.556 121.223 0.104 0.000 2.109 46 L HA -0.057 4.283 4.340 0.001 0.000 0.207 46 L C 2.895 179.782 176.870 0.028 0.000 1.086 46 L CA 1.174 56.040 54.840 0.043 0.000 0.760 46 L CB -0.708 41.348 42.059 -0.005 0.000 0.910 46 L HN 0.206 nan 8.230 nan 0.000 0.437 47 R N 0.675 121.193 120.500 0.029 0.000 2.083 47 R HA -0.180 4.161 4.340 0.001 0.000 0.237 47 R C 1.976 178.288 176.300 0.020 0.000 1.137 47 R CA 1.445 57.557 56.100 0.019 0.000 0.951 47 R CB -0.556 29.752 30.300 0.015 0.000 0.851 47 R HN 0.525 nan 8.270 nan 0.000 0.434 48 E N 0.336 120.552 120.200 0.025 0.000 2.268 48 E HA -0.147 4.204 4.350 0.001 0.000 0.195 48 E C 1.657 178.272 176.600 0.025 0.000 0.995 48 E CA 0.626 57.040 56.400 0.023 0.000 0.836 48 E CB 0.134 29.850 29.700 0.027 0.000 0.763 48 E HN 0.270 nan 8.360 nan 0.000 0.491 49 Q N -0.447 119.369 119.800 0.028 0.000 2.319 49 Q HA 0.202 4.543 4.340 0.001 0.000 0.209 49 Q C 0.293 176.306 176.000 0.022 0.000 0.884 49 Q CA 0.027 55.844 55.803 0.025 0.000 0.938 49 Q CB 0.695 29.449 28.738 0.026 0.000 1.098 49 Q HN 0.091 nan 8.270 nan 0.000 0.517 50 A N 0.347 123.182 122.820 0.025 0.000 2.546 50 A HA 0.399 4.719 4.320 0.001 0.000 0.243 50 A C 1.217 178.829 177.584 0.046 0.000 1.063 50 A CA 1.085 53.146 52.037 0.039 0.000 0.757 50 A CB -0.250 18.770 19.000 0.034 0.000 0.991 50 A HN 0.504 nan 8.150 nan 0.000 0.503 51 G N 0.932 109.779 108.800 0.078 0.000 2.175 51 G HA2 0.209 4.169 3.960 0.001 0.000 0.244 51 G HA3 0.209 4.169 3.960 0.001 0.000 0.244 51 G C 0.814 175.759 174.900 0.074 0.000 0.982 51 G CA 0.516 45.664 45.100 0.080 0.000 0.641 51 G HN 2.317 nan 8.290 nan 0.000 0.527 52 G N -1.181 107.655 108.800 0.061 0.000 2.782 52 G HA2 0.521 4.481 3.960 0.001 0.000 0.304 52 G HA3 0.521 4.481 3.960 0.001 0.000 0.304 52 G C -1.861 173.056 174.900 0.029 0.000 1.315 52 G CA 0.249 45.378 45.100 0.048 0.000 0.791 52 G HN 0.270 nan 8.290 nan 0.000 0.519 53 D N 0.549 120.962 120.400 0.021 0.000 2.336 53 D HA 0.498 5.139 4.640 0.001 0.000 0.249 53 D C 0.743 177.035 176.300 -0.013 0.000 1.213 53 D CA 0.144 54.144 54.000 -0.000 0.000 0.870 53 D CB 1.326 42.135 40.800 0.014 0.000 1.076 53 D HN 0.504 nan 8.370 nan 0.000 0.483 54 A N 3.197 125.987 122.820 -0.049 0.000 2.535 54 A HA 0.126 4.447 4.320 0.001 0.000 0.273 54 A C 1.757 179.337 177.584 -0.007 0.000 1.267 54 A CA -0.197 51.826 52.037 -0.023 0.000 0.940 54 A CB 0.027 19.004 19.000 -0.039 0.000 1.101 54 A HN 0.555 nan 8.150 nan 0.000 0.521 55 T N 0.692 115.207 114.554 -0.064 0.000 2.607 55 T HA -0.233 4.117 4.350 0.001 0.000 0.267 55 T C 1.678 176.419 174.700 0.069 0.000 1.049 55 T CA 2.140 64.191 62.100 -0.081 0.000 1.162 55 T CB -0.248 68.501 68.868 -0.199 0.000 0.863 55 T HN 0.692 nan 8.240 nan 0.000 0.424 56 E N 1.109 121.338 120.200 0.048 0.000 2.058 56 E HA -0.155 4.195 4.350 0.001 0.000 0.194 56 E C 2.317 178.967 176.600 0.085 0.000 0.997 56 E CA 1.295 57.733 56.400 0.064 0.000 0.801 56 E CB -0.324 29.403 29.700 0.045 0.000 0.746 56 E HN 0.576 nan 8.360 nan 0.000 0.450 57 N N 0.278 119.036 118.700 0.097 0.000 2.084 57 N HA -0.180 4.561 4.740 0.001 0.000 0.190 57 N C 1.714 177.331 175.510 0.178 0.000 1.030 57 N CA 0.952 54.069 53.050 0.111 0.000 0.849 57 N CB -0.237 38.314 38.487 0.107 0.000 1.012 57 N HN 0.372 nan 8.380 nan 0.000 0.423 58 W N 2.588 123.899 121.300 0.020 0.000 2.358 58 W HA -0.149 4.512 4.660 0.002 0.000 0.303 58 W C 1.229 177.823 176.519 0.125 0.000 1.208 58 W CA 1.311 58.687 57.345 0.052 0.000 1.274 58 W CB -0.105 29.278 29.460 -0.128 0.000 1.138 58 W HN 0.155 nan 8.180 nan 0.000 0.515 59 E N 0.185 120.386 120.200 0.003 0.000 2.107 59 E HA -0.181 4.170 4.350 0.001 0.000 0.191 59 E C 1.660 178.212 176.600 -0.080 0.000 0.982 59 E CA 1.363 57.700 56.400 -0.104 0.000 0.809 59 E CB -0.258 29.476 29.700 0.057 0.000 0.756 59 E HN 0.143 nan 8.360 nan 0.000 0.459 60 D N 0.485 120.872 120.400 -0.021 0.000 2.144 60 D HA -0.100 4.541 4.640 0.001 0.000 0.200 60 D C 1.991 178.256 176.300 -0.058 0.000 0.978 60 D CA 0.565 54.550 54.000 -0.025 0.000 0.833 60 D CB -0.098 40.703 40.800 0.002 0.000 0.961 60 D HN -0.013 nan 8.370 nan 0.000 0.470 61 V N 0.202 120.073 119.914 -0.072 0.000 2.720 61 V HA -0.057 4.063 4.120 0.001 0.000 0.256 61 V C 1.452 177.416 176.094 -0.216 0.000 1.082 61 V CA 1.326 63.546 62.300 -0.133 0.000 1.101 61 V CB -0.858 30.878 31.823 -0.146 0.000 0.693 61 V HN 0.458 nan 8.190 nan 0.000 0.479 62 G N -0.156 108.512 108.800 -0.220 0.000 2.370 62 G HA2 -0.220 3.741 3.960 0.001 0.000 0.268 62 G HA3 -0.220 3.741 3.960 0.001 0.000 0.268 62 G C -0.257 174.477 174.900 -0.276 0.000 1.122 62 G CA -0.177 44.797 45.100 -0.209 0.000 0.963 62 G HN 0.622 nan 8.290 nan 0.000 0.500 63 H N 0.706 119.571 119.070 -0.343 0.000 2.707 63 H HA 0.506 5.063 4.556 0.001 0.000 0.359 63 H C 1.439 176.649 175.328 -0.196 0.000 1.113 63 H CA 0.949 56.804 56.048 -0.322 0.000 1.422 63 H CB 0.951 30.309 29.762 -0.674 0.000 1.443 63 H HN 0.576 nan 8.280 nan 0.000 0.591 64 S N 0.992 116.708 115.700 0.027 0.000 2.634 64 S HA 0.032 4.503 4.470 0.001 0.000 0.261 64 S C 1.257 175.894 174.600 0.061 0.000 1.271 64 S CA -0.289 57.929 58.200 0.030 0.000 0.985 64 S CB 1.075 64.300 63.200 0.040 0.000 0.968 64 S HN 0.693 nan 8.310 nan 0.000 0.568 65 T N 1.224 115.809 114.554 0.053 0.000 2.720 65 T HA -0.112 4.239 4.350 0.001 0.000 0.268 65 T C 1.131 175.884 174.700 0.089 0.000 1.037 65 T CA 1.829 63.969 62.100 0.067 0.000 1.144 65 T CB -0.718 68.180 68.868 0.049 0.000 0.864 65 T HN 0.649 nan 8.240 nan 0.000 0.444 66 D N 1.285 121.736 120.400 0.085 0.000 2.123 66 D HA -0.059 4.581 4.640 0.001 0.000 0.196 66 D C 2.348 178.732 176.300 0.140 0.000 0.992 66 D CA 1.357 55.416 54.000 0.098 0.000 0.833 66 D CB -0.508 40.347 40.800 0.091 0.000 0.954 66 D HN 0.419 nan 8.370 nan 0.000 0.455 67 A N 0.981 123.908 122.820 0.178 0.000 1.877 67 A HA -0.186 4.134 4.320 0.001 0.000 0.216 67 A C 2.190 179.954 177.584 0.301 0.000 1.186 67 A CA 1.303 53.499 52.037 0.264 0.000 0.620 67 A CB -0.414 18.792 19.000 0.343 0.000 0.822 67 A HN 0.116 nan 8.150 nan 0.000 0.443 68 R N -0.329 120.340 120.500 0.282 0.000 2.083 68 R HA -0.165 4.175 4.340 0.001 0.000 0.237 68 R C 2.123 178.547 176.300 0.207 0.000 1.137 68 R CA 1.731 58.038 56.100 0.345 0.000 0.951 68 R CB -0.419 30.042 30.300 0.269 0.000 0.851 68 R HN 0.682 nan 8.270 nan 0.000 0.434 69 E N 0.503 120.786 120.200 0.138 0.000 2.153 69 E HA -0.186 4.165 4.350 0.001 0.000 0.194 69 E C 1.929 178.559 176.600 0.050 0.000 0.988 69 E CA 0.758 57.205 56.400 0.079 0.000 0.811 69 E CB -0.077 29.657 29.700 0.057 0.000 0.746 69 E HN 0.099 nan 8.360 nan 0.000 0.466 70 L N 1.154 122.422 121.223 0.076 0.000 2.141 70 L HA -0.146 4.195 4.340 0.001 0.000 0.209 70 L C 2.314 179.192 176.870 0.013 0.000 1.094 70 L CA 1.897 56.758 54.840 0.036 0.000 0.763 70 L CB -0.578 41.542 42.059 0.102 0.000 0.908 70 L HN 0.051 nan 8.230 nan 0.000 0.437 71 S N -0.737 115.008 115.700 0.075 0.000 2.370 71 S HA -0.274 4.197 4.470 0.001 0.000 0.226 71 S C 1.967 176.662 174.600 0.159 0.000 1.033 71 S CA 1.343 59.599 58.200 0.093 0.000 1.011 71 S CB -0.744 62.379 63.200 -0.127 0.000 0.852 71 S HN 0.550 nan 8.310 nan 0.000 0.457 72 K N 1.187 121.620 120.400 0.054 0.000 2.228 72 K HA -0.135 4.186 4.320 0.001 0.000 0.205 72 K C 2.351 178.842 176.600 -0.182 0.000 1.045 72 K CA 1.727 57.982 56.287 -0.053 0.000 0.931 72 K CB -0.851 31.613 32.500 -0.059 0.000 0.727 72 K HN 0.828 nan 8.250 nan 0.000 0.458 73 T N -1.921 112.459 114.554 -0.291 0.000 3.113 73 T HA -0.050 4.301 4.350 0.001 0.000 0.263 73 T C 1.202 175.518 174.700 -0.640 0.000 1.143 73 T CA 0.575 62.377 62.100 -0.497 0.000 1.090 73 T CB -0.153 68.321 68.868 -0.656 0.000 0.922 73 T HN 0.042 nan 8.240 nan 0.000 0.521 74 F N 0.652 120.510 119.950 -0.152 0.000 2.678 74 F HA 0.521 5.048 4.527 0.000 0.000 0.305 74 F C 0.748 176.376 175.800 -0.286 0.000 1.090 74 F CA -1.638 56.270 58.000 -0.155 0.000 1.272 74 F CB -0.130 38.811 39.000 -0.099 0.000 1.060 74 F HN 0.113 nan 8.300 nan 0.000 0.576 75 I N 2.283 122.645 120.570 -0.347 0.000 2.648 75 I HA -0.030 4.140 4.170 0.001 0.000 0.284 75 I C 1.253 177.133 176.117 -0.396 0.000 1.153 75 I CA 0.463 61.391 61.300 -0.620 0.000 1.426 75 I CB 0.787 38.400 38.000 -0.646 0.000 1.381 75 I HN 0.182 nan 8.210 nan 0.000 0.571 76 I N 1.659 121.975 120.570 -0.422 0.000 4.442 76 I HA 0.619 4.790 4.170 0.001 0.000 0.331 76 I C 0.509 176.514 176.117 -0.187 0.000 1.364 76 I CA -0.155 60.957 61.300 -0.313 0.000 1.207 76 I CB 0.622 38.361 38.000 -0.434 0.000 1.298 76 I HN 0.640 nan 8.210 nan 0.000 0.463 77 G N 0.694 109.376 108.800 -0.197 0.000 2.335 77 G HA2 0.396 4.357 3.960 0.001 0.000 0.291 77 G HA3 0.396 4.357 3.960 0.001 0.000 0.291 77 G C -2.010 172.886 174.900 -0.006 0.000 1.261 77 G CA -0.592 44.504 45.100 -0.006 0.000 0.871 77 G HN 0.158 nan 8.290 nan 0.000 0.491 78 E N -1.059 119.254 120.200 0.189 0.000 2.343 78 E HA 0.520 4.871 4.350 0.001 0.000 0.270 78 E C -1.155 175.638 176.600 0.320 0.000 0.895 78 E CA -0.919 55.630 56.400 0.247 0.000 0.767 78 E CB 2.998 32.952 29.700 0.424 0.000 1.248 78 E HN 0.442 nan 8.360 nan 0.000 0.440 79 L N 2.575 123.918 121.223 0.201 0.000 2.426 79 L HA 0.090 4.431 4.340 0.001 0.000 0.271 79 L C 0.078 176.956 176.870 0.012 0.000 1.169 79 L CA 0.059 54.995 54.840 0.161 0.000 0.836 79 L CB 0.330 42.469 42.059 0.135 0.000 1.112 79 L HN 0.536 nan 8.230 nan 0.000 0.465 80 H N 6.344 125.381 119.070 -0.055 0.000 2.928 80 H HA 0.071 4.627 4.556 0.001 0.000 0.338 80 H C -1.893 173.261 175.328 -0.289 0.000 1.047 80 H CA -1.366 54.522 56.048 -0.267 0.000 1.435 80 H CB 1.133 30.855 29.762 -0.066 0.000 1.428 80 H HN 0.520 nan 8.280 nan 0.000 0.590 81 P HA -0.152 nan 4.420 nan 0.000 0.216 81 P C 0.738 178.092 177.300 0.089 0.000 1.150 81 P CA 1.430 64.477 63.100 -0.088 0.000 0.843 81 P CB 0.316 31.913 31.700 -0.172 0.000 0.787 82 D N -1.211 119.334 120.400 0.241 0.000 2.392 82 D HA -0.081 4.559 4.640 0.001 0.000 0.228 82 D C 0.720 177.015 176.300 -0.009 0.000 1.003 82 D CA 0.959 54.967 54.000 0.014 0.000 0.917 82 D CB -0.297 40.396 40.800 -0.179 0.000 0.890 82 D HN 0.276 nan 8.370 nan 0.000 0.532 83 D N -0.373 120.047 120.400 0.032 0.000 2.469 83 D HA 0.088 4.729 4.640 0.001 0.000 0.213 83 D C 0.853 177.179 176.300 0.044 0.000 1.135 83 D CA -0.162 53.858 54.000 0.033 0.000 0.834 83 D CB 1.226 42.059 40.800 0.055 0.000 1.009 83 D HN 0.128 nan 8.370 nan 0.000 0.507 84 R N 0.000 120.524 120.500 0.039 0.000 2.786 84 R HA 0.000 4.341 4.340 0.001 0.000 0.208 84 R CA 0.000 56.126 56.100 0.043 0.000 0.921 84 R CB 0.000 30.315 30.300 0.026 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535