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 3m9q_1_B DATA FIRST_RESID 4 DATA SEQUENCE LRDETPLFHK GEIVLCYEPD KSKARVLYTS KVLNVFERRN EHGLRFYEYK DATA SEQUENCE IHFQGWRPSY DRAVRATVLL KDTEENRQLQ RELAEAA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.849 176.870 -0.036 0.000 1.165 4 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 4 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 5 R N 0.015 120.516 120.500 0.001 0.000 2.716 5 R HA 0.820 5.160 4.340 -0.000 0.000 0.271 5 R C -1.040 175.299 176.300 0.065 0.000 1.028 5 R CA -0.401 55.716 56.100 0.029 0.000 0.883 5 R CB 0.897 31.216 30.300 0.031 0.000 1.250 5 R HN 1.093 nan 8.270 nan 0.000 0.465 6 D N 0.916 121.362 120.400 0.075 0.000 2.488 6 D HA 0.063 4.703 4.640 -0.000 0.000 0.238 6 D C -0.087 176.298 176.300 0.142 0.000 1.138 6 D CA 0.461 54.526 54.000 0.109 0.000 0.873 6 D CB 0.836 41.694 40.800 0.096 0.000 1.183 6 D HN 0.545 nan 8.370 nan 0.000 0.458 7 E N 0.401 120.724 120.200 0.206 0.000 2.349 7 E HA 0.224 4.574 4.350 -0.000 0.000 0.265 7 E C -0.374 176.425 176.600 0.332 0.000 1.064 7 E CA -0.546 56.016 56.400 0.270 0.000 0.886 7 E CB 0.757 30.684 29.700 0.378 0.000 1.036 7 E HN 0.426 nan 8.360 nan 0.000 0.413 8 T N 1.215 115.896 114.554 0.212 0.000 2.918 8 T HA 0.529 4.879 4.350 -0.000 0.000 0.286 8 T C -2.466 172.149 174.700 -0.142 0.000 1.026 8 T CA -1.984 60.168 62.100 0.086 0.000 1.031 8 T CB 1.517 70.401 68.868 0.027 0.000 1.046 8 T HN 0.276 nan 8.240 nan 0.000 0.479 9 P HA 0.325 nan 4.420 nan 0.000 0.275 9 P C -0.093 177.074 177.300 -0.221 0.000 1.228 9 P CA -0.601 62.148 63.100 -0.585 0.000 0.786 9 P CB 1.165 32.411 31.700 -0.757 0.000 0.927 10 L N 0.405 121.537 121.223 -0.151 0.000 2.781 10 L HA 0.320 4.660 4.340 -0.000 0.000 0.245 10 L C 0.082 176.400 176.870 -0.919 0.000 1.118 10 L CA 0.253 54.788 54.840 -0.508 0.000 0.918 10 L CB 0.093 41.783 42.059 -0.614 0.000 1.246 10 L HN 0.261 nan 8.230 nan 0.000 0.526 11 F N -1.155 118.747 119.950 -0.080 0.000 2.613 11 F HA 0.441 4.968 4.527 -0.000 0.000 0.314 11 F C 0.120 175.936 175.800 0.026 0.000 1.075 11 F CA -1.076 56.835 58.000 -0.150 0.000 0.945 11 F CB 1.252 40.024 39.000 -0.381 0.000 1.310 11 F HN -0.104 nan 8.300 nan 0.000 0.467 12 H N -0.617 118.576 119.070 0.205 0.000 2.771 12 H HA 0.448 5.004 4.556 -0.000 0.000 0.367 12 H C -0.983 174.415 175.328 0.115 0.000 1.172 12 H CA -1.237 54.888 56.048 0.128 0.000 1.186 12 H CB 1.776 31.572 29.762 0.057 0.000 1.790 12 H HN 0.588 nan 8.280 nan 0.000 0.556 13 K N 0.090 120.633 120.400 0.237 0.000 2.484 13 K HA 0.108 4.428 4.320 -0.000 0.000 0.280 13 K C 0.797 177.503 176.600 0.175 0.000 1.013 13 K CA 1.399 57.766 56.287 0.133 0.000 1.029 13 K CB -0.181 32.361 32.500 0.070 0.000 0.902 13 K HN 1.001 nan 8.250 nan 0.000 0.481 14 G N 2.725 111.578 108.800 0.088 0.000 2.225 14 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 14 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 14 G C 0.036 174.969 174.900 0.055 0.000 0.988 14 G CA 0.342 45.492 45.100 0.083 0.000 0.625 14 G HN 0.716 nan 8.290 nan 0.000 0.527 15 E N 0.878 121.051 120.200 -0.044 0.000 2.414 15 E HA 0.325 4.675 4.350 -0.000 0.000 0.263 15 E C 0.439 176.994 176.600 -0.075 0.000 1.000 15 E CA -0.585 55.717 56.400 -0.164 0.000 0.914 15 E CB 0.184 29.569 29.700 -0.526 0.000 0.948 15 E HN 0.175 nan 8.360 nan 0.000 0.444 16 I N 6.103 126.654 120.570 -0.032 0.000 2.352 16 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 16 I C 0.471 176.559 176.117 -0.047 0.000 1.036 16 I CA -0.072 61.215 61.300 -0.021 0.000 1.336 16 I CB 0.101 38.107 38.000 0.010 0.000 1.407 16 I HN 0.347 nan 8.210 nan 0.000 0.497 17 V N 5.592 125.453 119.914 -0.088 0.000 3.156 17 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 17 V C -0.738 175.274 176.094 -0.137 0.000 1.234 17 V CA -1.033 61.178 62.300 -0.147 0.000 1.065 17 V CB 2.551 34.150 31.823 -0.373 0.000 1.088 17 V HN 0.446 nan 8.190 nan 0.000 0.451 18 L N 1.252 122.367 121.223 -0.180 0.000 2.329 18 L HA 0.745 5.085 4.340 -0.000 0.000 0.279 18 L C -0.679 176.032 176.870 -0.265 0.000 1.014 18 L CA -0.329 54.389 54.840 -0.204 0.000 0.814 18 L CB 1.698 43.624 42.059 -0.222 0.000 1.257 18 L HN 0.920 nan 8.230 nan 0.000 0.424 19 C N 2.668 121.818 119.300 -0.250 0.000 2.441 19 C HA 0.509 4.969 4.460 -0.000 0.000 0.318 19 C C -0.179 174.608 174.990 -0.339 0.000 1.222 19 C CA -0.729 58.170 59.018 -0.198 0.000 1.474 19 C CB 0.551 28.318 27.740 0.045 0.000 2.125 19 C HN 0.616 nan 8.230 nan 0.000 0.479 20 Y N 2.764 122.946 120.300 -0.196 0.000 2.497 20 Y HA 0.242 4.792 4.550 -0.000 0.000 0.334 20 Y C 0.901 176.626 175.900 -0.292 0.000 1.199 20 Y CA 0.885 58.827 58.100 -0.262 0.000 1.425 20 Y CB 0.446 38.818 38.460 -0.145 0.000 1.291 20 Y HN 0.747 nan 8.280 nan 0.000 0.562 21 E N 5.907 125.955 120.200 -0.254 0.000 2.480 21 E HA -0.034 4.316 4.350 -0.000 0.000 0.258 21 E C -1.918 174.713 176.600 0.052 0.000 0.984 21 E CA -1.090 55.229 56.400 -0.134 0.000 0.930 21 E CB 0.654 30.283 29.700 -0.118 0.000 0.936 21 E HN 0.297 nan 8.360 nan 0.000 0.466 22 P HA -0.018 nan 4.420 nan 0.000 0.227 22 P C -0.325 177.034 177.300 0.098 0.000 1.161 22 P CA 0.408 63.587 63.100 0.131 0.000 0.788 22 P CB 0.244 32.053 31.700 0.182 0.000 0.822 23 D N 0.986 121.452 120.400 0.110 0.000 2.365 23 D HA 0.046 4.686 4.640 -0.000 0.000 0.237 23 D C 0.973 177.308 176.300 0.059 0.000 1.190 23 D CA -0.128 53.927 54.000 0.091 0.000 0.867 23 D CB 0.693 41.565 40.800 0.120 0.000 1.050 23 D HN -0.059 nan 8.370 nan 0.000 0.491 24 K N 1.395 121.817 120.400 0.037 0.000 2.504 24 K HA -0.042 4.278 4.320 -0.000 0.000 0.195 24 K C 1.376 177.985 176.600 0.015 0.000 1.036 24 K CA 0.335 56.629 56.287 0.011 0.000 0.984 24 K CB 0.164 32.663 32.500 -0.001 0.000 0.788 24 K HN 0.325 nan 8.250 nan 0.000 0.488 25 S N 0.065 115.784 115.700 0.031 0.000 2.556 25 S HA 0.121 4.591 4.470 -0.000 0.000 0.216 25 S C 0.479 175.101 174.600 0.038 0.000 0.970 25 S CA -0.353 57.865 58.200 0.030 0.000 0.912 25 S CB 0.222 63.443 63.200 0.035 0.000 0.790 25 S HN 0.068 nan 8.310 nan 0.000 0.504 26 K N 0.942 121.370 120.400 0.047 0.000 2.245 26 K HA 0.718 5.038 4.320 -0.000 0.000 0.234 26 K C -0.267 176.355 176.600 0.038 0.000 1.021 26 K CA -0.700 55.620 56.287 0.056 0.000 0.898 26 K CB 1.232 33.787 32.500 0.091 0.000 1.163 26 K HN 0.194 nan 8.250 nan 0.000 0.459 27 A N 1.488 124.333 122.820 0.040 0.000 2.546 27 A HA -0.013 4.307 4.320 -0.000 0.000 0.243 27 A C 0.207 177.797 177.584 0.010 0.000 1.063 27 A CA 0.158 52.209 52.037 0.023 0.000 0.757 27 A CB -0.148 18.869 19.000 0.028 0.000 0.991 27 A HN 0.727 nan 8.150 nan 0.000 0.503 28 R N 2.185 122.686 120.500 0.001 0.000 2.402 28 R HA 0.328 4.668 4.340 -0.000 0.000 0.331 28 R C -0.401 175.900 176.300 0.002 0.000 1.040 28 R CA 0.349 56.453 56.100 0.007 0.000 0.980 28 R CB -0.399 29.901 30.300 0.000 0.000 0.967 28 R HN 0.775 nan 8.270 nan 0.000 0.440 29 V N 1.851 121.725 119.914 -0.067 0.000 3.159 29 V HA 0.590 4.710 4.120 -0.000 0.000 0.308 29 V C -0.975 174.842 176.094 -0.462 0.000 1.190 29 V CA -1.272 60.901 62.300 -0.212 0.000 1.037 29 V CB 2.176 33.857 31.823 -0.236 0.000 1.060 29 V HN 0.569 nan 8.190 nan 0.000 0.437 30 L N 2.059 122.970 121.223 -0.519 0.000 2.341 30 L HA 0.637 4.976 4.340 -0.000 0.000 0.278 30 L C -1.405 175.141 176.870 -0.541 0.000 1.005 30 L CA -0.506 53.949 54.840 -0.641 0.000 0.818 30 L CB 1.842 43.587 42.059 -0.523 0.000 1.259 30 L HN 0.680 nan 8.230 nan 0.000 0.418 31 Y N 0.666 120.757 120.300 -0.348 0.000 2.341 31 Y HA 0.326 4.876 4.550 -0.000 0.000 0.337 31 Y C 0.672 176.447 175.900 -0.207 0.000 1.014 31 Y CA -1.290 56.623 58.100 -0.311 0.000 1.111 31 Y CB 1.392 39.463 38.460 -0.648 0.000 1.194 31 Y HN 0.431 nan 8.280 nan 0.000 0.462 32 T N 3.252 117.834 114.554 0.048 0.000 2.853 32 T HA 0.392 4.742 4.350 -0.000 0.000 0.298 32 T C -0.096 174.630 174.700 0.043 0.000 0.978 32 T CA 0.013 62.124 62.100 0.019 0.000 1.152 32 T CB 0.032 68.916 68.868 0.027 0.000 0.914 32 T HN 0.617 nan 8.240 nan 0.000 0.539 33 S N 2.203 117.916 115.700 0.022 0.000 2.618 33 S HA 0.617 5.087 4.470 -0.000 0.000 0.277 33 S C -0.757 173.853 174.600 0.016 0.000 1.138 33 S CA -1.073 57.151 58.200 0.040 0.000 0.844 33 S CB 2.307 65.561 63.200 0.089 0.000 1.127 33 S HN 0.667 nan 8.310 nan 0.000 0.474 34 K N 1.315 121.743 120.400 0.047 0.000 2.324 34 K HA 0.586 4.906 4.320 -0.000 0.000 0.253 34 K C -1.368 175.245 176.600 0.021 0.000 0.932 34 K CA -0.611 55.702 56.287 0.044 0.000 0.799 34 K CB 1.311 33.874 32.500 0.105 0.000 1.154 34 K HN 0.432 nan 8.250 nan 0.000 0.425 35 V N 6.842 126.746 119.914 -0.017 0.000 2.415 35 V HA 0.034 4.154 4.120 -0.000 0.000 0.267 35 V C 1.294 177.399 176.094 0.018 0.000 1.042 35 V CA 0.071 62.370 62.300 -0.002 0.000 1.000 35 V CB 0.585 32.405 31.823 -0.005 0.000 1.015 35 V HN 0.839 nan 8.190 nan 0.000 0.478 36 L N 3.879 125.111 121.223 0.015 0.000 2.162 36 L HA 0.179 4.519 4.340 -0.000 0.000 0.205 36 L C 0.371 177.206 176.870 -0.059 0.000 1.086 36 L CA 0.939 55.774 54.840 -0.009 0.000 0.778 36 L CB -0.002 42.056 42.059 -0.001 0.000 0.928 36 L HN 0.685 nan 8.230 nan 0.000 0.446 37 N N -2.004 116.628 118.700 -0.113 0.000 2.367 37 N HA 0.374 5.114 4.740 -0.000 0.000 0.278 37 N C -1.367 173.918 175.510 -0.375 0.000 1.117 37 N CA -0.426 52.422 53.050 -0.337 0.000 0.867 37 N CB 2.767 40.850 38.487 -0.674 0.000 1.649 37 N HN -0.339 nan 8.380 nan 0.000 0.479 38 V N 1.918 121.600 119.914 -0.387 0.000 2.370 38 V HA 0.513 4.633 4.120 -0.000 0.000 0.283 38 V C -1.063 174.763 176.094 -0.446 0.000 1.023 38 V CA -0.468 61.650 62.300 -0.304 0.000 0.857 38 V CB 0.217 32.012 31.823 -0.046 0.000 0.985 38 V HN 0.537 nan 8.190 nan 0.000 0.443 39 F N 2.614 122.490 119.950 -0.123 0.000 2.402 39 F HA 0.421 4.948 4.527 -0.000 0.000 0.355 39 F C 0.512 176.144 175.800 -0.280 0.000 1.123 39 F CA -0.673 57.232 58.000 -0.159 0.000 1.021 39 F CB 1.322 40.220 39.000 -0.171 0.000 1.160 39 F HN 0.487 nan 8.300 nan 0.000 0.451 40 E N 4.908 125.021 120.200 -0.145 0.000 2.194 40 E HA 0.341 4.691 4.350 -0.000 0.000 0.284 40 E C -0.475 175.832 176.600 -0.489 0.000 1.035 40 E CA -0.574 55.500 56.400 -0.543 0.000 0.836 40 E CB 0.595 30.079 29.700 -0.360 0.000 1.070 40 E HN 0.491 nan 8.360 nan 0.000 0.401 41 R N 3.362 123.387 120.500 -0.792 0.000 2.854 41 R HA 0.435 4.775 4.340 -0.000 0.000 0.271 41 R C -0.408 175.507 176.300 -0.642 0.000 0.996 41 R CA -0.874 54.733 56.100 -0.821 0.000 0.961 41 R CB 1.659 31.092 30.300 -1.446 0.000 1.182 41 R HN 0.551 nan 8.270 nan 0.000 0.479 42 R N 1.793 122.134 120.500 -0.265 0.000 2.445 42 R HA 0.226 4.566 4.340 -0.000 0.000 0.308 42 R C -0.394 176.041 176.300 0.225 0.000 0.961 42 R CA -0.519 55.574 56.100 -0.011 0.000 0.862 42 R CB 0.791 31.077 30.300 -0.024 0.000 1.144 42 R HN 0.757 nan 8.270 nan 0.000 0.447 43 N N 1.224 120.105 118.700 0.301 0.000 2.538 43 N HA -0.001 4.739 4.740 -0.000 0.000 0.292 43 N C 0.375 175.921 175.510 0.060 0.000 1.262 43 N CA -0.548 52.631 53.050 0.214 0.000 0.976 43 N CB 0.505 39.076 38.487 0.139 0.000 1.161 43 N HN 0.679 nan 8.380 nan 0.000 0.598 44 E N -1.682 118.478 120.200 -0.066 0.000 2.268 44 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 44 E C 0.430 176.916 176.600 -0.190 0.000 0.995 44 E CA 0.697 57.002 56.400 -0.159 0.000 0.836 44 E CB -0.059 29.493 29.700 -0.246 0.000 0.763 44 E HN 0.484 nan 8.360 nan 0.000 0.491 45 H N -1.171 117.912 119.070 0.022 0.000 2.547 45 H HA 0.101 4.657 4.556 -0.000 0.000 0.266 45 H C 1.358 176.702 175.328 0.026 0.000 0.988 45 H CA 0.907 56.967 56.048 0.020 0.000 1.147 45 H CB 0.767 30.540 29.762 0.018 0.000 1.365 45 H HN 0.387 nan 8.280 nan 0.000 0.589 46 G N 0.856 109.722 108.800 0.109 0.000 2.159 46 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 46 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 46 G C 0.239 175.191 174.900 0.087 0.000 0.977 46 G CA 0.205 45.352 45.100 0.078 0.000 0.652 46 G HN 0.276 nan 8.290 nan 0.000 0.531 47 L N 0.140 121.441 121.223 0.130 0.000 2.399 47 L HA 0.568 4.908 4.340 -0.000 0.000 0.265 47 L C 1.272 178.218 176.870 0.128 0.000 1.089 47 L CA -1.118 53.793 54.840 0.119 0.000 0.802 47 L CB 0.717 42.853 42.059 0.129 0.000 1.180 47 L HN 0.057 nan 8.230 nan 0.000 0.454 48 R N 1.630 122.179 120.500 0.082 0.000 2.490 48 R HA 0.457 4.797 4.340 -0.000 0.000 0.280 48 R C -0.929 175.439 176.300 0.114 0.000 1.077 48 R CA -0.149 55.946 56.100 -0.009 0.000 1.065 48 R CB 0.696 30.966 30.300 -0.050 0.000 1.003 48 R HN 0.452 nan 8.270 nan 0.000 0.470 49 F N -0.274 119.574 119.950 -0.169 0.000 2.629 49 F HA 0.549 5.076 4.527 -0.001 0.000 0.316 49 F C -1.513 174.101 175.800 -0.311 0.000 1.081 49 F CA -1.470 56.474 58.000 -0.093 0.000 0.954 49 F CB 1.111 40.114 39.000 0.005 0.000 1.337 49 F HN 0.259 nan 8.300 nan 0.000 0.474 50 Y N 0.726 121.081 120.300 0.091 0.000 2.393 50 Y HA 0.530 5.080 4.550 0.001 0.000 0.341 50 Y C -0.305 175.555 175.900 -0.066 0.000 0.988 50 Y CA -0.736 57.282 58.100 -0.137 0.000 1.078 50 Y CB 1.981 40.330 38.460 -0.186 0.000 1.203 50 Y HN 0.583 nan 8.280 nan 0.000 0.453 51 E N 2.094 122.253 120.200 -0.069 0.000 2.277 51 E HA 0.407 4.757 4.350 -0.000 0.000 0.266 51 E C -1.809 174.722 176.600 -0.116 0.000 0.901 51 E CA -1.098 55.342 56.400 0.065 0.000 0.782 51 E CB 2.449 32.262 29.700 0.187 0.000 1.228 51 E HN 0.524 nan 8.360 nan 0.000 0.424 52 Y N 0.702 121.157 120.300 0.259 0.000 2.338 52 Y HA 0.260 4.810 4.550 0.001 0.000 0.333 52 Y C 0.066 176.049 175.900 0.139 0.000 0.968 52 Y CA -0.884 57.307 58.100 0.152 0.000 1.123 52 Y CB 1.627 40.129 38.460 0.071 0.000 1.165 52 Y HN 0.218 nan 8.280 nan 0.000 0.452 53 K N 4.596 125.138 120.400 0.237 0.000 2.312 53 K HA 0.333 4.653 4.320 -0.000 0.000 0.287 53 K C -1.021 175.628 176.600 0.083 0.000 1.062 53 K CA -0.318 56.076 56.287 0.179 0.000 0.934 53 K CB 0.486 33.109 32.500 0.204 0.000 1.027 53 K HN 0.628 nan 8.250 nan 0.000 0.478 54 I N 4.911 125.492 120.570 0.019 0.000 2.433 54 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 54 I C -1.499 174.516 176.117 -0.171 0.000 1.001 54 I CA -0.720 60.549 61.300 -0.052 0.000 1.119 54 I CB 1.407 39.378 38.000 -0.049 0.000 1.289 54 I HN 0.795 nan 8.210 nan 0.000 0.438 55 H N 7.696 126.650 119.070 -0.193 0.000 2.504 55 H HA 0.480 5.035 4.556 -0.000 0.000 0.322 55 H C -1.375 173.871 175.328 -0.137 0.000 1.055 55 H CA -0.460 55.452 56.048 -0.227 0.000 1.231 55 H CB 0.671 30.385 29.762 -0.080 0.000 1.417 55 H HN 0.284 nan 8.280 nan 0.000 0.472 56 F N 3.350 122.899 119.950 -0.669 0.000 2.472 56 F HA 0.153 4.680 4.527 0.000 0.000 0.364 56 F C 0.914 176.269 175.800 -0.742 0.000 1.090 56 F CA -0.441 57.118 58.000 -0.735 0.000 1.188 56 F CB 0.256 38.426 39.000 -1.383 0.000 1.105 56 F HN 0.529 nan 8.300 nan 0.000 0.536 57 Q N 1.587 121.292 119.800 -0.159 0.000 2.286 57 Q HA 0.312 4.652 4.340 -0.000 0.000 0.290 57 Q C 1.229 177.325 176.000 0.160 0.000 1.049 57 Q CA 0.963 56.761 55.803 -0.010 0.000 0.923 57 Q CB 0.425 29.212 28.738 0.082 0.000 1.183 57 Q HN 1.062 nan 8.270 nan 0.000 0.383 58 G N 1.835 110.749 108.800 0.190 0.000 2.176 58 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 58 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 58 G C -0.611 174.371 174.900 0.137 0.000 0.979 58 G CA -0.310 44.882 45.100 0.153 0.000 0.641 58 G HN 0.559 nan 8.290 nan 0.000 0.530 59 W N 1.112 122.367 121.300 -0.075 0.000 2.359 59 W HA 0.774 5.434 4.660 0.000 0.000 0.344 59 W C 1.098 177.686 176.519 0.115 0.000 1.170 59 W CA -1.112 56.193 57.345 -0.066 0.000 1.296 59 W CB 0.498 29.888 29.460 -0.116 0.000 1.197 59 W HN 0.045 nan 8.180 nan 0.000 0.618 60 R N 2.543 123.246 120.500 0.338 0.000 2.643 60 R HA 0.047 4.387 4.340 -0.000 0.000 0.270 60 R C -1.353 175.203 176.300 0.426 0.000 1.061 60 R CA -1.016 55.292 56.100 0.347 0.000 1.107 60 R CB 0.176 30.671 30.300 0.325 0.000 0.999 60 R HN 0.185 nan 8.270 nan 0.000 0.460 61 P HA -0.087 nan 4.420 nan 0.000 0.222 61 P C 0.535 177.919 177.300 0.139 0.000 1.147 61 P CA 1.140 64.351 63.100 0.185 0.000 0.790 61 P CB 0.232 31.968 31.700 0.060 0.000 0.780 62 S N -1.563 114.215 115.700 0.131 0.000 2.555 62 S HA -0.040 4.430 4.470 -0.000 0.000 0.230 62 S C 1.081 175.590 174.600 -0.151 0.000 0.978 62 S CA 0.465 58.650 58.200 -0.025 0.000 0.934 62 S CB -0.894 62.256 63.200 -0.084 0.000 0.766 62 S HN 0.265 nan 8.310 nan 0.000 0.533 63 Y N 1.264 121.609 120.300 0.074 0.000 2.466 63 Y HA 0.189 4.739 4.550 0.000 0.000 0.272 63 Y C 0.362 176.120 175.900 -0.236 0.000 1.169 63 Y CA -0.661 57.454 58.100 0.024 0.000 1.285 63 Y CB 0.121 38.727 38.460 0.243 0.000 1.078 63 Y HN 0.103 nan 8.280 nan 0.000 0.523 64 D N 1.915 122.268 120.400 -0.078 0.000 2.372 64 D HA 0.229 4.869 4.640 -0.000 0.000 0.243 64 D C 0.324 176.522 176.300 -0.170 0.000 1.121 64 D CA 0.174 54.049 54.000 -0.207 0.000 0.898 64 D CB 0.654 41.429 40.800 -0.041 0.000 1.202 64 D HN 0.321 nan 8.370 nan 0.000 0.428 65 R N -0.815 119.571 120.500 -0.190 0.000 2.716 65 R HA 0.763 5.103 4.340 -0.000 0.000 0.271 65 R C -1.621 174.685 176.300 0.010 0.000 1.028 65 R CA -1.222 54.837 56.100 -0.069 0.000 0.883 65 R CB 0.961 31.228 30.300 -0.055 0.000 1.250 65 R HN 0.294 nan 8.270 nan 0.000 0.465 66 A N 1.307 124.164 122.820 0.062 0.000 2.289 66 A HA 0.582 4.902 4.320 -0.000 0.000 0.298 66 A C 0.183 177.853 177.584 0.142 0.000 1.208 66 A CA -0.435 51.681 52.037 0.132 0.000 0.845 66 A CB 0.633 19.697 19.000 0.106 0.000 1.125 66 A HN 0.764 nan 8.150 nan 0.000 0.517 67 V N 0.585 120.620 119.914 0.202 0.000 3.141 67 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 67 V C -0.509 175.773 176.094 0.313 0.000 1.157 67 V CA -1.391 61.036 62.300 0.212 0.000 1.041 67 V CB 1.759 33.686 31.823 0.174 0.000 1.071 67 V HN 0.837 nan 8.190 nan 0.000 0.441 68 R N 1.108 121.774 120.500 0.277 0.000 2.532 68 R HA 0.682 5.022 4.340 -0.000 0.000 0.272 68 R C 1.304 177.798 176.300 0.323 0.000 1.032 68 R CA -0.090 56.218 56.100 0.346 0.000 1.089 68 R CB 1.300 31.749 30.300 0.248 0.000 1.098 68 R HN 1.073 nan 8.270 nan 0.000 0.526 69 A N 0.790 123.855 122.820 0.409 0.000 2.076 69 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 69 A C 1.811 179.520 177.584 0.209 0.000 1.160 69 A CA 2.188 54.399 52.037 0.291 0.000 0.653 69 A CB -0.803 18.432 19.000 0.390 0.000 0.801 69 A HN 0.847 nan 8.150 nan 0.000 0.455 70 T N -1.772 112.895 114.554 0.188 0.000 2.929 70 T HA -0.075 4.275 4.350 -0.000 0.000 0.271 70 T C 1.319 176.100 174.700 0.136 0.000 1.085 70 T CA 1.465 63.648 62.100 0.139 0.000 1.125 70 T CB -0.782 68.148 68.868 0.103 0.000 0.874 70 T HN 0.887 nan 8.240 nan 0.000 0.494 71 V N -1.979 118.021 119.914 0.143 0.000 3.542 71 V HA 0.519 4.639 4.120 -0.000 0.000 0.296 71 V C 0.308 176.496 176.094 0.157 0.000 1.364 71 V CA -0.626 61.794 62.300 0.199 0.000 1.118 71 V CB -0.778 31.144 31.823 0.164 0.000 0.972 71 V HN 0.376 nan 8.190 nan 0.000 0.430 72 L N 1.180 122.425 121.223 0.037 0.000 2.334 72 L HA 0.691 5.031 4.340 -0.000 0.000 0.273 72 L C -0.637 176.223 176.870 -0.017 0.000 1.013 72 L CA -0.606 54.126 54.840 -0.180 0.000 0.816 72 L CB 2.088 43.759 42.059 -0.647 0.000 1.278 72 L HN 0.113 nan 8.230 nan 0.000 0.431 73 L N 1.983 123.150 121.223 -0.093 0.000 2.388 73 L HA 0.485 4.825 4.340 -0.000 0.000 0.264 73 L C -0.420 176.511 176.870 0.102 0.000 0.998 73 L CA -1.166 53.707 54.840 0.055 0.000 0.817 73 L CB 2.191 44.221 42.059 -0.047 0.000 1.338 73 L HN 0.452 nan 8.230 nan 0.000 0.414 74 K N 1.016 121.539 120.400 0.206 0.000 2.436 74 K HA -0.000 4.320 4.320 -0.000 0.000 0.275 74 K C -0.455 176.173 176.600 0.047 0.000 0.999 74 K CA -0.062 56.322 56.287 0.163 0.000 0.980 74 K CB 0.560 33.114 32.500 0.090 0.000 0.919 74 K HN 0.443 nan 8.250 nan 0.000 0.484 75 D N 2.537 122.954 120.400 0.029 0.000 2.608 75 D HA 0.001 4.641 4.640 -0.000 0.000 0.224 75 D C -0.280 176.022 176.300 0.004 0.000 1.123 75 D CA -0.081 53.917 54.000 -0.003 0.000 1.030 75 D CB -0.054 40.742 40.800 -0.008 0.000 1.093 75 D HN 0.443 nan 8.370 nan 0.000 0.497 76 T N -1.148 113.406 114.554 0.000 0.000 2.948 76 T HA 0.289 4.639 4.350 -0.000 0.000 0.285 76 T C 1.186 175.882 174.700 -0.006 0.000 1.019 76 T CA -0.744 61.357 62.100 0.001 0.000 1.013 76 T CB 1.756 70.626 68.868 0.003 0.000 1.117 76 T HN 0.002 nan 8.240 nan 0.000 0.533 77 E N 0.680 120.877 120.200 -0.003 0.000 2.110 77 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 77 E C 2.408 179.003 176.600 -0.008 0.000 0.988 77 E CA 2.254 58.651 56.400 -0.005 0.000 0.804 77 E CB -0.820 28.879 29.700 -0.002 0.000 0.745 77 E HN 0.871 nan 8.360 nan 0.000 0.458 78 E N 0.753 120.949 120.200 -0.006 0.000 2.077 78 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 78 E C 1.894 178.486 176.600 -0.013 0.000 0.989 78 E CA 1.559 57.955 56.400 -0.006 0.000 0.800 78 E CB -1.005 28.694 29.700 -0.002 0.000 0.746 78 E HN 0.294 nan 8.360 nan 0.000 0.452 79 N N -0.282 118.407 118.700 -0.018 0.000 2.354 79 N HA -0.026 4.714 4.740 -0.000 0.000 0.179 79 N C 1.869 177.347 175.510 -0.054 0.000 1.021 79 N CA 0.763 53.791 53.050 -0.036 0.000 0.887 79 N CB -0.083 38.379 38.487 -0.040 0.000 0.974 79 N HN 0.395 nan 8.380 nan 0.000 0.437 80 R N 0.288 120.765 120.500 -0.040 0.000 2.148 80 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 80 R C 1.888 178.168 176.300 -0.033 0.000 1.088 80 R CA 0.696 56.772 56.100 -0.040 0.000 0.985 80 R CB 0.019 30.303 30.300 -0.025 0.000 0.880 80 R HN 0.137 nan 8.270 nan 0.000 0.451 81 Q N 1.188 120.973 119.800 -0.024 0.000 2.079 81 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 81 Q C 1.880 177.867 176.000 -0.021 0.000 0.974 81 Q CA 1.291 57.083 55.803 -0.018 0.000 0.840 81 Q CB -0.265 28.467 28.738 -0.011 0.000 0.898 81 Q HN 0.222 nan 8.270 nan 0.000 0.430 82 L N 0.665 121.873 121.223 -0.026 0.000 2.046 82 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 82 L C 2.364 179.208 176.870 -0.044 0.000 1.077 82 L CA 2.394 57.220 54.840 -0.025 0.000 0.747 82 L CB -0.972 41.074 42.059 -0.020 0.000 0.896 82 L HN 0.495 nan 8.230 nan 0.000 0.432 83 Q N -0.668 119.089 119.800 -0.072 0.000 2.096 83 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 83 Q C 2.375 178.341 176.000 -0.056 0.000 0.982 83 Q CA 1.923 57.670 55.803 -0.095 0.000 0.850 83 Q CB -0.115 28.560 28.738 -0.104 0.000 0.901 83 Q HN 0.520 nan 8.270 nan 0.000 0.422 84 R N -0.040 120.438 120.500 -0.037 0.000 2.075 84 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 84 R C 2.205 178.495 176.300 -0.016 0.000 1.126 84 R CA 1.695 57.782 56.100 -0.021 0.000 0.963 84 R CB -0.064 30.227 30.300 -0.015 0.000 0.858 84 R HN 0.426 nan 8.270 nan 0.000 0.435 85 E N 0.553 120.744 120.200 -0.016 0.000 2.072 85 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 85 E C 2.043 178.638 176.600 -0.008 0.000 0.985 85 E CA 0.950 57.345 56.400 -0.009 0.000 0.801 85 E CB -0.044 29.653 29.700 -0.005 0.000 0.750 85 E HN 0.272 nan 8.360 nan 0.000 0.452 86 L N 0.436 121.651 121.223 -0.014 0.000 2.141 86 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 86 L C 2.496 179.358 176.870 -0.014 0.000 1.094 86 L CA 0.818 55.651 54.840 -0.011 0.000 0.763 86 L CB -0.345 41.704 42.059 -0.018 0.000 0.908 86 L HN 0.153 nan 8.230 nan 0.000 0.437 87 A N 0.025 122.833 122.820 -0.019 0.000 2.014 87 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 87 A C 2.343 179.927 177.584 -0.001 0.000 1.163 87 A CA 1.642 53.675 52.037 -0.008 0.000 0.652 87 A CB -0.539 18.458 19.000 -0.006 0.000 0.808 87 A HN 0.442 nan 8.150 nan 0.000 0.449 88 E N -0.542 119.656 120.200 -0.003 0.000 2.170 88 E HA 0.282 4.632 4.350 -0.000 0.000 0.191 88 E C 2.074 178.674 176.600 0.001 0.000 0.981 88 E CA 1.257 57.656 56.400 -0.001 0.000 0.830 88 E CB -0.839 28.860 29.700 -0.002 0.000 0.775 88 E HN 0.876 nan 8.360 nan 0.000 0.470 89 A N 0.450 123.270 122.820 0.000 0.000 2.067 89 A HA 0.582 4.902 4.320 -0.000 0.000 0.217 89 A C 2.034 179.620 177.584 0.004 0.000 1.156 89 A CA 0.916 52.954 52.037 0.002 0.000 0.683 89 A CB -0.517 18.483 19.000 0.001 0.000 0.808 89 A HN 0.837 nan 8.150 nan 0.000 0.455 90 A N 0.000 122.823 122.820 0.005 0.000 2.254 90 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 90 A CA 0.000 52.043 52.037 0.010 0.000 0.836 90 A CB 0.000 19.009 19.000 0.015 0.000 0.831 90 A HN 0.000 nan 8.150 nan 0.000 0.486