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 2o01_1_G DATA FIRST_RESID 4 DATA SEQUENCE PSLVISLSTG LSLFLGRFVF FNFQRENMAK QVPEQNGMSH FEAGDTRAKE DATA SEQUENCE YVSLLKSNDP VGFNIVDVLA WGSIGHIVAY YILATASNGY DPSFF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.304 177.300 0.007 0.000 1.155 4 P CA 0.000 63.102 63.100 0.004 0.000 0.800 4 P CB 0.000 31.702 31.700 0.003 0.000 0.726 5 S N 1.181 116.886 115.700 0.009 0.000 2.707 5 S HA 0.391 4.861 4.470 0.000 0.000 0.303 5 S C -0.117 174.492 174.600 0.015 0.000 1.132 5 S CA -0.607 57.599 58.200 0.011 0.000 1.046 5 S CB 1.096 64.301 63.200 0.009 0.000 1.004 5 S HN 0.378 nan 8.310 nan 0.000 0.483 6 L N 4.614 125.847 121.223 0.015 0.000 2.623 6 L HA 0.101 4.441 4.340 0.000 0.000 0.281 6 L C 0.316 177.196 176.870 0.016 0.000 1.150 6 L CA -0.293 54.558 54.840 0.018 0.000 0.965 6 L CB 0.159 42.227 42.059 0.016 0.000 1.303 6 L HN 0.548 nan 8.230 nan 0.000 0.467 7 V N 4.062 123.987 119.914 0.017 0.000 2.278 7 V HA -0.028 4.092 4.120 0.000 0.000 0.235 7 V C 0.651 176.753 176.094 0.014 0.000 1.281 7 V CA 0.220 62.530 62.300 0.015 0.000 1.351 7 V CB -1.516 30.317 31.823 0.016 0.000 1.411 7 V HN 0.725 nan 8.190 nan 0.000 0.491 8 I N 1.294 121.871 120.570 0.012 0.000 4.239 8 I HA 0.484 4.654 4.170 0.000 0.000 0.214 8 I C 1.980 178.104 176.117 0.012 0.000 0.557 8 I CA 0.354 61.660 61.300 0.009 0.000 2.955 8 I CB 0.237 38.241 38.000 0.006 0.000 1.464 8 I HN 0.439 nan 8.210 nan 0.000 0.527 9 S N 2.159 117.867 115.700 0.013 0.000 2.746 9 S HA -0.416 4.055 4.470 0.000 0.000 0.509 9 S C 1.524 176.142 174.600 0.030 0.000 1.019 9 S CA 2.897 61.110 58.200 0.022 0.000 3.072 9 S CB -2.737 60.476 63.200 0.021 0.000 2.186 9 S HN 0.778 nan 8.310 nan 0.000 0.508 10 L N 2.105 123.344 121.223 0.027 0.000 1.924 10 L HA -0.094 4.246 4.340 0.000 0.000 0.234 10 L C 2.708 179.593 176.870 0.025 0.000 1.090 10 L CA 2.140 56.998 54.840 0.030 0.000 0.816 10 L CB -1.799 40.273 42.059 0.022 0.000 0.901 10 L HN 0.705 nan 8.230 nan 0.000 0.433 11 S N -1.361 114.349 115.700 0.015 0.000 2.512 11 S HA -0.185 4.285 4.470 0.000 0.000 0.253 11 S C 1.623 176.221 174.600 -0.003 0.000 0.984 11 S CA 1.600 59.804 58.200 0.007 0.000 0.962 11 S CB -1.312 61.892 63.200 0.006 0.000 0.747 11 S HN 0.621 nan 8.310 nan 0.000 0.525 12 T N 1.666 116.219 114.554 -0.002 0.000 2.852 12 T HA 0.132 4.482 4.350 0.000 0.000 0.256 12 T C 2.012 176.696 174.700 -0.028 0.000 1.038 12 T CA 1.105 63.192 62.100 -0.021 0.000 1.141 12 T CB -0.749 68.108 68.868 -0.018 0.000 0.869 12 T HN 0.617 nan 8.240 nan 0.000 0.439 13 G N 1.001 109.814 108.800 0.023 0.000 2.572 13 G HA2 0.012 3.972 3.960 0.000 0.000 0.216 13 G HA3 0.012 3.972 3.960 0.000 0.000 0.216 13 G C 1.477 176.441 174.900 0.107 0.000 1.133 13 G CA 0.189 45.345 45.100 0.094 0.000 0.791 13 G HN 0.421 nan 8.290 nan 0.000 0.538 14 L N 0.058 121.310 121.223 0.048 0.000 2.156 14 L HA 0.194 4.534 4.340 0.000 0.000 0.208 14 L C 2.613 179.481 176.870 -0.003 0.000 1.095 14 L CA 1.813 56.672 54.840 0.031 0.000 0.770 14 L CB -0.111 41.957 42.059 0.014 0.000 0.914 14 L HN 0.090 nan 8.230 nan 0.000 0.439 15 S N -0.778 114.903 115.700 -0.032 0.000 2.387 15 S HA 0.034 4.504 4.470 0.000 0.000 0.221 15 S C 1.802 176.315 174.600 -0.144 0.000 1.041 15 S CA 0.779 58.934 58.200 -0.075 0.000 0.959 15 S CB -0.283 62.876 63.200 -0.069 0.000 0.843 15 S HN 0.415 nan 8.310 nan 0.000 0.488 16 L N -0.069 121.028 121.223 -0.210 0.000 2.186 16 L HA -0.244 4.097 4.340 0.000 0.000 0.221 16 L C 1.034 177.318 176.870 -0.977 0.000 1.087 16 L CA 1.767 56.253 54.840 -0.590 0.000 0.794 16 L CB -0.277 41.395 42.059 -0.645 0.000 0.893 16 L HN 0.376 nan 8.230 nan 0.000 0.442 17 F N -3.888 116.044 119.950 -0.030 0.000 2.856 17 F HA 0.148 4.675 4.527 0.001 0.000 0.338 17 F C 1.532 177.131 175.800 -0.335 0.000 1.100 17 F CA -0.433 57.541 58.000 -0.044 0.000 1.150 17 F CB 0.010 39.060 39.000 0.084 0.000 1.101 17 F HN -0.187 nan 8.300 nan 0.000 0.548 18 L N 0.415 121.520 121.223 -0.196 0.000 1.932 18 L HA -0.171 4.169 4.340 0.000 0.000 0.217 18 L C 2.679 179.338 176.870 -0.352 0.000 1.077 18 L CA 1.958 56.594 54.840 -0.339 0.000 0.765 18 L CB -1.132 40.820 42.059 -0.178 0.000 0.888 18 L HN 0.350 nan 8.230 nan 0.000 0.433 19 G N -0.909 107.786 108.800 -0.174 0.000 2.659 19 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 19 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 19 G C 1.561 176.490 174.900 0.048 0.000 1.105 19 G CA 0.623 45.684 45.100 -0.065 0.000 0.727 19 G HN 0.171 nan 8.290 nan 0.000 0.583 20 R N -0.352 120.168 120.500 0.033 0.000 2.210 20 R HA 0.141 4.481 4.340 0.000 0.000 0.203 20 R C 0.787 177.537 176.300 0.749 0.000 1.010 20 R CA -0.095 56.261 56.100 0.426 0.000 1.008 20 R CB -0.206 30.466 30.300 0.621 0.000 0.923 20 R HN 0.517 nan 8.270 nan 0.000 0.469 21 F N -2.710 117.364 119.950 0.205 0.000 2.850 21 F HA 0.398 4.925 4.527 0.000 0.000 0.329 21 F C 0.966 176.372 175.800 -0.658 0.000 1.182 21 F CA -1.035 56.847 58.000 -0.197 0.000 1.270 21 F CB -0.474 38.268 39.000 -0.430 0.000 0.979 21 F HN -0.316 nan 8.300 nan 0.000 0.506 22 V N 1.120 121.088 119.914 0.091 0.000 3.621 22 V HA 0.229 4.349 4.120 0.000 0.000 0.263 22 V C 0.707 177.328 176.094 0.879 0.000 1.272 22 V CA -0.026 62.520 62.300 0.409 0.000 1.080 22 V CB -0.430 31.504 31.823 0.186 0.000 0.816 22 V HN 0.457 nan 8.190 nan 0.000 0.451 23 F N -1.301 118.799 119.950 0.249 0.000 1.392 23 F HA -0.278 4.249 4.527 0.000 0.000 0.074 23 F C -0.418 175.614 175.800 0.388 0.000 0.151 23 F CA -0.474 57.806 58.000 0.468 0.000 0.301 23 F CB -1.601 37.828 39.000 0.715 0.000 0.716 23 F HN 0.176 nan 8.300 nan 0.000 0.662 24 F N 1.220 121.049 119.950 -0.202 0.000 1.770 24 F HA -0.183 4.345 4.527 0.000 0.000 0.293 24 F C 1.062 176.300 175.800 -0.938 0.000 0.774 24 F CA 1.310 58.964 58.000 -0.577 0.000 0.703 24 F CB -1.017 37.680 39.000 -0.505 0.000 0.802 24 F HN 0.961 nan 8.300 nan 0.000 0.647 25 N N 0.505 119.034 118.700 -0.286 0.000 3.049 25 N HA -0.219 4.521 4.740 0.000 0.000 0.243 25 N C -0.374 175.033 175.510 -0.171 0.000 1.053 25 N CA 0.472 53.390 53.050 -0.219 0.000 0.869 25 N CB -1.483 36.851 38.487 -0.255 0.000 1.114 25 N HN 0.516 nan 8.380 nan 0.000 0.547 26 F N 2.150 122.023 119.950 -0.128 0.000 2.543 26 F HA 0.190 4.717 4.527 0.000 0.000 0.375 26 F C 1.583 177.360 175.800 -0.038 0.000 1.075 26 F CA 1.164 59.131 58.000 -0.054 0.000 1.225 26 F CB 0.398 39.379 39.000 -0.033 0.000 1.099 26 F HN 0.191 nan 8.300 nan 0.000 0.561 27 Q N 2.546 122.463 119.800 0.195 0.000 0.459 27 Q HA -0.269 4.071 4.340 0.000 0.000 0.299 27 Q C -0.521 175.498 176.000 0.033 0.000 1.085 27 Q CA 0.743 56.606 55.803 0.100 0.000 0.312 27 Q CB -0.021 28.778 28.738 0.102 0.000 5.515 27 Q HN 0.781 nan 8.270 nan 0.000 0.317 28 R N -0.327 120.189 120.500 0.027 0.000 2.873 28 R HA -0.238 4.102 4.340 0.000 0.000 0.281 28 R C 0.287 176.590 176.300 0.005 0.000 0.933 28 R CA 1.416 57.523 56.100 0.012 0.000 0.712 28 R CB -2.837 27.468 30.300 0.007 0.000 1.780 28 R HN 0.924 nan 8.270 nan 0.000 0.488 29 E N 0.835 121.042 120.200 0.012 0.000 3.472 29 E HA -0.397 3.953 4.350 0.000 0.000 0.466 29 E C 0.290 176.888 176.600 -0.003 0.000 1.624 29 E CA 2.338 58.743 56.400 0.009 0.000 1.184 29 E CB -1.113 28.591 29.700 0.007 0.000 1.266 29 E HN 0.943 nan 8.360 nan 0.000 0.416 30 N N 0.356 119.048 118.700 -0.012 0.000 2.696 30 N HA 0.498 5.238 4.740 0.000 0.000 0.308 30 N C -0.666 174.824 175.510 -0.032 0.000 1.915 30 N CA 0.071 53.103 53.050 -0.030 0.000 0.906 30 N CB 0.539 39.017 38.487 -0.014 0.000 1.284 30 N HN 0.317 nan 8.380 nan 0.000 0.488 31 M N 0.856 120.426 119.600 -0.048 0.000 2.417 31 M HA -0.261 4.219 4.480 0.000 0.000 0.205 31 M C -0.297 176.013 176.300 0.016 0.000 0.452 31 M CA 0.893 56.168 55.300 -0.042 0.000 0.512 31 M CB -1.520 31.055 32.600 -0.042 0.000 1.774 31 M HN 0.822 nan 8.290 nan 0.000 0.874 32 A N -0.887 121.941 122.820 0.013 0.000 2.429 32 A HA -0.107 4.213 4.320 0.000 0.000 0.684 32 A C 0.777 178.375 177.584 0.023 0.000 0.143 32 A CA 0.686 52.738 52.037 0.024 0.000 0.046 32 A CB -0.299 18.722 19.000 0.035 0.000 3.961 32 A HN 0.585 nan 8.150 nan 0.000 0.546 33 K N 1.213 121.622 120.400 0.015 0.000 1.991 33 K HA -0.089 4.231 4.320 0.000 0.000 0.207 33 K C 1.365 177.970 176.600 0.008 0.000 1.045 33 K CA 2.257 58.550 56.287 0.010 0.000 0.937 33 K CB -0.350 32.152 32.500 0.002 0.000 0.720 33 K HN 1.229 nan 8.250 nan 0.000 0.438 34 Q N -1.368 118.435 119.800 0.005 0.000 1.254 34 Q HA -0.220 4.120 4.340 0.000 0.000 0.302 34 Q C 0.894 176.899 176.000 0.008 0.000 0.983 34 Q CA 2.051 57.856 55.803 0.003 0.000 0.783 34 Q CB -1.562 27.175 28.738 -0.002 0.000 3.906 34 Q HN 0.252 nan 8.270 nan 0.000 0.494 35 V N -0.217 119.703 119.914 0.010 0.000 3.339 35 V HA 0.215 4.335 4.120 0.000 0.000 0.201 35 V C -2.005 174.105 176.094 0.027 0.000 1.489 35 V CA 0.950 63.261 62.300 0.017 0.000 1.228 35 V CB 0.673 32.505 31.823 0.015 0.000 1.152 35 V HN 0.688 nan 8.190 nan 0.000 0.519 36 P HA 0.536 nan 4.420 nan 0.000 0.349 36 P C -0.102 177.240 177.300 0.070 0.000 1.211 36 P CA 0.586 63.707 63.100 0.034 0.000 0.787 36 P CB 2.914 34.620 31.700 0.010 0.000 1.483 37 E N -2.128 118.131 120.200 0.097 0.000 3.571 37 E HA -0.196 4.154 4.350 0.000 0.000 0.134 37 E C 0.763 177.515 176.600 0.254 0.000 0.758 37 E CA 0.704 57.280 56.400 0.293 0.000 2.967 37 E CB -1.626 28.349 29.700 0.458 0.000 1.293 37 E HN 0.483 nan 8.360 nan 0.000 0.728 38 Q N 1.013 120.890 119.800 0.127 0.000 1.962 38 Q HA -0.256 4.084 4.340 0.000 0.000 0.457 38 Q C -0.265 175.768 176.000 0.056 0.000 0.830 38 Q CA 2.229 58.074 55.803 0.069 0.000 0.768 38 Q CB -0.802 27.968 28.738 0.053 0.000 4.014 38 Q HN 0.548 nan 8.270 nan 0.000 0.825 39 N N -1.406 117.319 118.700 0.041 0.000 2.418 39 N HA 0.341 5.081 4.740 0.000 0.000 0.283 39 N C 0.749 176.288 175.510 0.048 0.000 1.267 39 N CA 0.198 53.266 53.050 0.031 0.000 0.975 39 N CB 0.701 39.199 38.487 0.018 0.000 1.167 39 N HN 0.772 nan 8.380 nan 0.000 0.581 40 G N -0.185 108.638 108.800 0.038 0.000 2.550 40 G HA2 -0.311 3.649 3.960 0.000 0.000 0.233 40 G HA3 -0.311 3.649 3.960 0.000 0.000 0.233 40 G C 0.008 174.945 174.900 0.063 0.000 1.170 40 G CA 0.537 45.663 45.100 0.044 0.000 0.693 40 G HN 0.579 nan 8.290 nan 0.000 0.512 41 M N -0.745 118.916 119.600 0.101 0.000 4.046 41 M HA -0.055 4.426 4.480 0.000 0.000 0.157 41 M C 0.837 177.255 176.300 0.197 0.000 1.532 41 M CA 0.736 56.130 55.300 0.156 0.000 1.097 41 M CB -1.410 31.240 32.600 0.083 0.000 1.346 41 M HN 0.797 nan 8.290 nan 0.000 0.191 42 S N 1.219 117.144 115.700 0.375 0.000 2.628 42 S HA 0.251 4.721 4.470 0.000 0.000 0.246 42 S C 0.877 175.556 174.600 0.131 0.000 1.062 42 S CA 0.267 58.549 58.200 0.137 0.000 1.028 42 S CB 0.248 63.399 63.200 -0.081 0.000 0.985 42 S HN 0.852 nan 8.310 nan 0.000 0.551 43 H N 0.259 119.370 119.070 0.069 0.000 2.899 43 H HA 0.285 4.841 4.556 0.000 0.000 0.311 43 H C 1.019 176.381 175.328 0.057 0.000 1.365 43 H CA -0.228 55.868 56.048 0.079 0.000 2.013 43 H CB -0.458 29.472 29.762 0.280 0.000 1.581 43 H HN 0.111 nan 8.280 nan 0.000 0.653 44 F N 1.330 121.372 119.950 0.154 0.000 1.983 44 F HA -0.106 4.421 4.527 0.000 0.000 0.295 44 F C 2.327 178.150 175.800 0.038 0.000 1.197 44 F CA 1.310 59.350 58.000 0.067 0.000 1.165 44 F CB -0.097 38.921 39.000 0.030 0.000 0.970 44 F HN 0.285 nan 8.300 nan 0.000 0.488 45 E N 0.131 120.461 120.200 0.217 0.000 2.501 45 E HA 0.237 4.587 4.350 0.000 0.000 0.200 45 E C 1.699 178.344 176.600 0.075 0.000 1.016 45 E CA 0.220 56.689 56.400 0.115 0.000 0.921 45 E CB 0.245 30.006 29.700 0.102 0.000 1.034 45 E HN 0.302 nan 8.360 nan 0.000 0.468 46 A N 0.372 123.242 122.820 0.083 0.000 1.917 46 A HA -0.079 4.241 4.320 0.000 0.000 0.219 46 A C 1.597 179.204 177.584 0.037 0.000 1.182 46 A CA 2.167 54.238 52.037 0.058 0.000 0.633 46 A CB -0.090 18.952 19.000 0.069 0.000 0.819 46 A HN 0.385 nan 8.150 nan 0.000 0.448 47 G N -1.700 107.119 108.800 0.031 0.000 3.409 47 G HA2 0.317 4.277 3.960 0.000 0.000 0.168 47 G HA3 0.317 4.277 3.960 0.000 0.000 0.168 47 G C 0.245 175.142 174.900 -0.006 0.000 1.403 47 G CA 0.755 45.861 45.100 0.009 0.000 1.195 47 G HN 0.389 nan 8.290 nan 0.000 0.751 48 D N 1.057 121.436 120.400 -0.035 0.000 2.984 48 D HA -0.297 4.343 4.640 0.000 0.000 0.580 48 D C 0.443 176.691 176.300 -0.087 0.000 0.596 48 D CA 2.565 56.518 54.000 -0.078 0.000 1.350 48 D CB -1.869 38.854 40.800 -0.129 0.000 0.339 48 D HN 1.550 nan 8.370 nan 0.000 0.199 49 T N -1.255 113.182 114.554 -0.196 0.000 3.599 49 T HA 0.001 4.352 4.350 0.000 0.000 0.405 49 T C 0.263 174.877 174.700 -0.144 0.000 0.764 49 T CA 0.810 62.797 62.100 -0.188 0.000 2.142 49 T CB -1.570 67.331 68.868 0.054 0.000 1.737 49 T HN 0.859 nan 8.240 nan 0.000 0.773 50 R N -0.665 119.684 120.500 -0.251 0.000 3.288 50 R HA 0.554 4.894 4.340 0.000 0.000 0.284 50 R C -2.020 174.185 176.300 -0.158 0.000 0.967 50 R CA -0.194 55.831 56.100 -0.125 0.000 0.836 50 R CB 0.370 30.627 30.300 -0.072 0.000 1.344 50 R HN 0.932 nan 8.270 nan 0.000 0.534 51 A N 2.842 125.614 122.820 -0.080 0.000 2.872 51 A HA 0.361 4.681 4.320 0.000 0.000 0.305 51 A C -1.085 176.502 177.584 0.005 0.000 1.171 51 A CA -0.559 51.464 52.037 -0.024 0.000 0.782 51 A CB 0.895 19.882 19.000 -0.023 0.000 1.329 51 A HN 0.440 nan 8.150 nan 0.000 0.432 52 K N 1.532 121.952 120.400 0.034 0.000 2.237 52 K HA 0.393 4.713 4.320 0.000 0.000 0.270 52 K C 0.955 177.604 176.600 0.081 0.000 1.015 52 K CA 0.002 56.325 56.287 0.060 0.000 0.949 52 K CB 0.695 33.248 32.500 0.089 0.000 0.976 52 K HN 0.760 nan 8.250 nan 0.000 0.472 53 E N 2.246 122.497 120.200 0.085 0.000 3.362 53 E HA 0.233 4.583 4.350 0.000 0.000 0.253 53 E C -1.047 175.687 176.600 0.223 0.000 0.962 53 E CA -0.357 56.098 56.400 0.092 0.000 1.399 53 E CB 0.112 29.825 29.700 0.021 0.000 1.668 53 E HN 0.548 nan 8.360 nan 0.000 0.563 54 Y N -2.093 118.215 120.300 0.014 0.000 2.221 54 Y HA 0.394 4.944 4.550 0.000 0.000 0.317 54 Y C -0.928 174.986 175.900 0.022 0.000 1.196 54 Y CA -0.547 57.563 58.100 0.017 0.000 1.493 54 Y CB -0.144 38.324 38.460 0.013 0.000 1.268 54 Y HN 0.271 nan 8.280 nan 0.000 0.402 55 V N -0.716 119.187 119.914 -0.019 0.000 3.252 55 V HA 0.198 4.318 4.120 0.000 0.000 0.320 55 V C 1.045 177.176 176.094 0.062 0.000 1.459 55 V CA 0.508 62.787 62.300 -0.036 0.000 1.095 55 V CB 0.189 31.969 31.823 -0.072 0.000 0.997 55 V HN 0.694 nan 8.190 nan 0.000 0.469 56 S N 1.983 117.751 115.700 0.114 0.000 2.547 56 S HA -0.075 4.396 4.470 0.000 0.000 0.235 56 S C 1.692 176.399 174.600 0.178 0.000 0.980 56 S CA 1.542 59.821 58.200 0.131 0.000 0.941 56 S CB -0.655 62.613 63.200 0.113 0.000 0.763 56 S HN 0.840 nan 8.310 nan 0.000 0.532 57 L N -0.654 120.681 121.223 0.186 0.000 1.988 57 L HA 0.201 4.541 4.340 0.000 0.000 0.207 57 L C 2.389 179.361 176.870 0.170 0.000 1.071 57 L CA 1.189 56.151 54.840 0.203 0.000 0.744 57 L CB -0.712 41.470 42.059 0.205 0.000 0.893 57 L HN 0.208 nan 8.230 nan 0.000 0.433 58 L N -0.944 120.347 121.223 0.114 0.000 2.307 58 L HA -0.003 4.337 4.340 0.000 0.000 0.211 58 L C 2.660 179.572 176.870 0.070 0.000 1.099 58 L CA 0.700 55.590 54.840 0.083 0.000 0.816 58 L CB -0.095 41.992 42.059 0.048 0.000 0.952 58 L HN 0.284 nan 8.230 nan 0.000 0.455 59 K N -0.503 119.940 120.400 0.071 0.000 1.975 59 K HA -0.233 4.087 4.320 0.000 0.000 0.225 59 K C 1.858 178.463 176.600 0.009 0.000 1.050 59 K CA 2.063 58.374 56.287 0.040 0.000 0.992 59 K CB -0.520 32.010 32.500 0.049 0.000 0.738 59 K HN 0.098 nan 8.250 nan 0.000 0.446 60 S N 0.913 116.602 115.700 -0.017 0.000 2.650 60 S HA -0.007 4.463 4.470 0.000 0.000 0.219 60 S C 1.321 175.861 174.600 -0.099 0.000 0.960 60 S CA -0.020 58.072 58.200 -0.181 0.000 0.925 60 S CB -0.340 62.479 63.200 -0.634 0.000 0.775 60 S HN 0.278 nan 8.310 nan 0.000 0.525 61 N N 1.989 120.701 118.700 0.020 0.000 2.062 61 N HA -0.142 4.598 4.740 0.000 0.000 0.191 61 N C 0.896 176.435 175.510 0.049 0.000 1.042 61 N CA 1.738 54.829 53.050 0.068 0.000 0.845 61 N CB -0.178 38.370 38.487 0.101 0.000 1.024 61 N HN 0.448 nan 8.380 nan 0.000 0.424 62 D N 0.937 121.359 120.400 0.037 0.000 2.149 62 D HA -0.169 4.471 4.640 0.000 0.000 0.194 62 D C -0.573 175.755 176.300 0.047 0.000 1.001 62 D CA 1.183 55.206 54.000 0.038 0.000 0.849 62 D CB -1.931 38.886 40.800 0.029 0.000 0.939 62 D HN 0.436 nan 8.370 nan 0.000 0.449 63 P HA -0.157 nan 4.420 nan 0.000 0.213 63 P C 2.220 179.540 177.300 0.034 0.000 1.170 63 P CA 1.661 64.766 63.100 0.008 0.000 0.902 63 P CB -0.326 31.328 31.700 -0.077 0.000 0.789 64 V N -1.977 117.943 119.914 0.009 0.000 2.380 64 V HA -0.206 3.914 4.120 0.000 0.000 0.251 64 V C 2.224 178.362 176.094 0.074 0.000 1.063 64 V CA 2.447 64.771 62.300 0.039 0.000 1.055 64 V CB -2.176 29.701 31.823 0.091 0.000 0.657 64 V HN 0.171 nan 8.190 nan 0.000 0.455 65 G N -0.765 108.085 108.800 0.082 0.000 2.446 65 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 65 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 65 G C 1.333 176.290 174.900 0.096 0.000 1.168 65 G CA 1.158 46.297 45.100 0.064 0.000 0.771 65 G HN 0.517 nan 8.290 nan 0.000 0.551 66 F N 2.150 122.077 119.950 -0.038 0.000 2.008 66 F HA -0.239 4.288 4.527 0.000 0.000 0.297 66 F C 2.431 178.194 175.800 -0.060 0.000 1.156 66 F CA 2.082 60.053 58.000 -0.048 0.000 1.191 66 F CB -0.974 38.007 39.000 -0.033 0.000 0.955 66 F HN 0.229 nan 8.300 nan 0.000 0.497 67 N N 0.419 119.307 118.700 0.313 0.000 2.060 67 N HA -0.257 4.483 4.740 0.000 0.000 0.195 67 N C 2.032 177.581 175.510 0.066 0.000 1.028 67 N CA 1.917 55.042 53.050 0.125 0.000 0.861 67 N CB -0.428 38.072 38.487 0.022 0.000 1.029 67 N HN 0.421 nan 8.380 nan 0.000 0.428 68 I N 1.571 122.152 120.570 0.017 0.000 2.052 68 I HA -0.235 3.935 4.170 0.000 0.000 0.235 68 I C 1.533 177.617 176.117 -0.056 0.000 1.046 68 I CA 1.736 62.996 61.300 -0.066 0.000 1.308 68 I CB -0.943 36.952 38.000 -0.175 0.000 1.031 68 I HN 0.054 nan 8.210 nan 0.000 0.395 69 V N -0.734 119.150 119.914 -0.050 0.000 3.337 69 V HA 0.270 4.390 4.120 0.000 0.000 0.343 69 V C 0.886 176.910 176.094 -0.117 0.000 1.302 69 V CA 0.708 62.957 62.300 -0.085 0.000 1.268 69 V CB -0.951 30.819 31.823 -0.087 0.000 1.185 69 V HN 0.528 nan 8.190 nan 0.000 0.447 70 D N 0.139 120.479 120.400 -0.099 0.000 2.097 70 D HA 0.043 4.684 4.640 0.000 0.000 0.325 70 D C 1.984 178.169 176.300 -0.192 0.000 1.087 70 D CA 1.340 55.217 54.000 -0.206 0.000 0.917 70 D CB 1.063 41.662 40.800 -0.335 0.000 1.784 70 D HN 0.305 nan 8.370 nan 0.000 0.532 71 V N 1.885 121.775 119.914 -0.040 0.000 2.453 71 V HA -0.255 3.865 4.120 0.000 0.000 0.252 71 V C 2.675 178.782 176.094 0.021 0.000 1.068 71 V CA 1.796 64.125 62.300 0.048 0.000 1.070 71 V CB -1.656 30.223 31.823 0.093 0.000 0.664 71 V HN 0.270 nan 8.190 nan 0.000 0.461 72 L N 0.818 122.024 121.223 -0.028 0.000 2.351 72 L HA 0.056 4.397 4.340 0.000 0.000 0.220 72 L C 2.125 178.974 176.870 -0.035 0.000 1.127 72 L CA 2.344 57.163 54.840 -0.034 0.000 0.786 72 L CB -0.961 41.065 42.059 -0.055 0.000 0.914 72 L HN 0.237 nan 8.230 nan 0.000 0.443 73 A N -2.750 120.021 122.820 -0.082 0.000 2.348 73 A HA 0.183 4.504 4.320 0.000 0.000 0.224 73 A C 1.505 179.112 177.584 0.038 0.000 1.227 73 A CA -0.028 51.956 52.037 -0.089 0.000 0.885 73 A CB -0.435 18.441 19.000 -0.205 0.000 0.933 73 A HN 0.603 nan 8.150 nan 0.000 0.506 74 W N -0.593 120.705 121.300 -0.004 0.000 3.063 74 W HA 0.336 4.996 4.660 0.000 0.000 0.246 74 W C 1.080 177.578 176.519 -0.035 0.000 1.145 74 W CA 0.051 57.389 57.345 -0.012 0.000 1.510 74 W CB -0.662 28.802 29.460 0.007 0.000 0.904 74 W HN 0.253 nan 8.180 nan 0.000 0.679 75 G N 0.529 109.437 108.800 0.179 0.000 2.511 75 G HA2 0.455 4.415 3.960 0.000 0.000 0.316 75 G HA3 0.455 4.415 3.960 0.000 0.000 0.316 75 G C 0.486 175.408 174.900 0.038 0.000 1.210 75 G CA 0.743 45.881 45.100 0.064 0.000 0.969 75 G HN 0.024 nan 8.290 nan 0.000 0.492 76 S N -0.739 114.963 115.700 0.003 0.000 4.151 76 S HA -0.293 4.177 4.470 0.000 0.000 0.603 76 S C 1.127 175.725 174.600 -0.003 0.000 1.878 76 S CA 1.051 59.248 58.200 -0.005 0.000 4.246 76 S CB -1.408 61.787 63.200 -0.008 0.000 0.211 76 S HN 0.743 nan 8.310 nan 0.000 0.469 77 I N 3.743 124.313 120.570 -0.000 0.000 2.967 77 I HA 0.326 4.496 4.170 0.000 0.000 0.284 77 I C 0.900 177.040 176.117 0.038 0.000 1.145 77 I CA 0.526 61.827 61.300 0.001 0.000 1.704 77 I CB -0.843 37.154 38.000 -0.006 0.000 1.385 77 I HN 0.578 nan 8.210 nan 0.000 0.673 78 G N 1.245 110.087 108.800 0.071 0.000 3.405 78 G HA2 0.235 4.196 3.960 0.000 0.000 0.318 78 G HA3 0.235 4.196 3.960 0.000 0.000 0.318 78 G C -0.169 174.807 174.900 0.127 0.000 1.597 78 G CA -0.221 44.978 45.100 0.164 0.000 1.022 78 G HN 0.473 nan 8.290 nan 0.000 0.506 79 H N 0.108 119.148 119.070 -0.051 0.000 2.523 79 H HA -0.279 4.277 4.556 0.000 0.000 0.303 79 H C 0.311 175.554 175.328 -0.141 0.000 1.605 79 H CA 1.385 57.361 56.048 -0.119 0.000 1.344 79 H CB 0.231 29.907 29.762 -0.143 0.000 1.446 79 H HN 0.675 nan 8.280 nan 0.000 0.738 80 I N 0.812 121.192 120.570 -0.316 0.000 4.018 80 I HA 0.253 4.423 4.170 0.000 0.000 0.337 80 I C -0.101 175.826 176.117 -0.318 0.000 1.327 80 I CA 0.803 61.952 61.300 -0.253 0.000 1.100 80 I CB 0.065 37.945 38.000 -0.201 0.000 1.025 80 I HN 0.466 nan 8.210 nan 0.000 0.396 81 V N -0.169 119.679 119.914 -0.109 0.000 3.435 81 V HA -0.180 3.940 4.120 0.000 0.000 0.493 81 V C 1.431 177.339 176.094 -0.309 0.000 0.682 81 V CA -0.184 62.006 62.300 -0.184 0.000 2.040 81 V CB -1.720 29.667 31.823 -0.727 0.000 2.480 81 V HN 0.398 nan 8.190 nan 0.000 0.505 82 A N 3.084 125.696 122.820 -0.345 0.000 1.852 82 A HA -0.061 4.259 4.320 0.000 0.000 0.217 82 A C 1.160 178.532 177.584 -0.353 0.000 1.215 82 A CA 2.777 54.736 52.037 -0.131 0.000 0.641 82 A CB -0.473 18.569 19.000 0.070 0.000 0.838 82 A HN 2.563 nan 8.150 nan 0.000 0.450 83 Y N -2.882 117.248 120.300 -0.284 0.000 2.947 83 Y HA -0.309 4.241 4.550 0.000 0.000 0.124 83 Y C 0.170 175.953 175.900 -0.196 0.000 1.908 83 Y CA 0.199 58.211 58.100 -0.147 0.000 0.975 83 Y CB -2.050 36.341 38.460 -0.115 0.000 1.591 83 Y HN 0.475 nan 8.280 nan 0.000 0.340 84 Y N 1.302 121.534 120.300 -0.113 0.000 3.037 84 Y HA -0.412 4.138 4.550 0.000 0.000 0.282 84 Y C 2.042 177.948 175.900 0.010 0.000 1.415 84 Y CA 1.943 60.011 58.100 -0.053 0.000 1.294 84 Y CB -1.107 37.258 38.460 -0.158 0.000 0.652 84 Y HN 0.711 nan 8.280 nan 0.000 0.585 85 I N -1.032 119.637 120.570 0.164 0.000 2.741 85 I HA 0.009 4.179 4.170 0.000 0.000 0.288 85 I C 1.021 177.200 176.117 0.102 0.000 1.192 85 I CA -0.785 60.586 61.300 0.119 0.000 1.426 85 I CB 0.160 38.215 38.000 0.091 0.000 1.367 85 I HN 0.128 nan 8.210 nan 0.000 0.563 86 L N 4.597 125.856 121.223 0.059 0.000 5.272 86 L HA -0.341 3.999 4.340 0.000 0.000 0.053 86 L C 0.601 177.507 176.870 0.060 0.000 2.437 86 L CA 2.039 56.916 54.840 0.060 0.000 1.804 86 L CB -2.452 39.657 42.059 0.083 0.000 2.616 86 L HN 1.398 nan 8.230 nan 0.000 0.864 87 A N -3.904 118.952 122.820 0.060 0.000 2.499 87 A HA 0.511 4.831 4.320 0.000 0.000 0.302 87 A C 0.194 177.799 177.584 0.036 0.000 0.926 87 A CA 0.315 52.389 52.037 0.061 0.000 0.584 87 A CB -0.327 18.713 19.000 0.066 0.000 1.410 87 A HN 0.810 nan 8.150 nan 0.000 0.464 88 T N -0.452 114.130 114.554 0.046 0.000 3.265 88 T HA 0.489 4.840 4.350 0.000 0.000 0.263 88 T C 0.638 175.359 174.700 0.036 0.000 0.862 88 T CA 0.870 62.985 62.100 0.026 0.000 0.900 88 T CB 0.103 68.973 68.868 0.003 0.000 1.260 88 T HN 2.095 nan 8.240 nan 0.000 0.547 89 A N 1.113 123.968 122.820 0.059 0.000 2.309 89 A HA 0.810 5.131 4.320 0.000 0.000 0.298 89 A C 1.069 178.734 177.584 0.135 0.000 1.165 89 A CA 0.166 52.271 52.037 0.112 0.000 0.821 89 A CB 1.005 20.102 19.000 0.161 0.000 1.102 89 A HN 0.224 nan 8.150 nan 0.000 0.500 90 S N 1.173 116.957 115.700 0.141 0.000 3.325 90 S HA 0.049 4.519 4.470 0.000 0.000 0.254 90 S C 1.222 175.794 174.600 -0.047 0.000 1.084 90 S CA 0.752 59.000 58.200 0.080 0.000 0.786 90 S CB -0.341 62.908 63.200 0.083 0.000 0.849 90 S HN 0.795 nan 8.310 nan 0.000 0.483 91 N N -0.470 118.138 118.700 -0.154 0.000 2.508 91 N HA 0.226 4.966 4.740 0.000 0.000 0.186 91 N C 1.076 176.490 175.510 -0.160 0.000 1.034 91 N CA 0.811 53.650 53.050 -0.353 0.000 0.885 91 N CB 0.560 38.525 38.487 -0.870 0.000 1.135 91 N HN 0.472 nan 8.380 nan 0.000 0.435 92 G N -0.814 107.944 108.800 -0.071 0.000 4.213 92 G HA2 0.103 4.063 3.960 0.000 0.000 0.274 92 G HA3 0.103 4.063 3.960 0.000 0.000 0.274 92 G C -0.703 174.263 174.900 0.110 0.000 1.033 92 G CA -0.340 44.769 45.100 0.016 0.000 0.822 92 G HN 0.380 nan 8.290 nan 0.000 0.432 93 Y N 0.748 121.009 120.300 -0.065 0.000 2.520 93 Y HA -0.279 4.271 4.550 0.000 0.000 0.024 93 Y C -0.999 174.832 175.900 -0.116 0.000 1.714 93 Y CA 0.505 58.579 58.100 -0.045 0.000 1.409 93 Y CB 0.073 38.524 38.460 -0.015 0.000 2.055 93 Y HN 0.382 nan 8.280 nan 0.000 0.256 94 D N 6.303 126.739 120.400 0.061 0.000 2.457 94 D HA 0.463 5.103 4.640 0.000 0.000 0.240 94 D C -2.686 173.537 176.300 -0.128 0.000 1.041 94 D CA -1.316 52.531 54.000 -0.256 0.000 0.861 94 D CB 1.278 41.546 40.800 -0.888 0.000 1.394 94 D HN 0.270 nan 8.370 nan 0.000 0.473 95 P HA 0.036 nan 4.420 nan 0.000 0.271 95 P C 0.354 177.543 177.300 -0.185 0.000 1.218 95 P CA -0.346 62.730 63.100 -0.039 0.000 0.780 95 P CB 1.049 32.815 31.700 0.111 0.000 0.901 96 S N 2.091 117.674 115.700 -0.195 0.000 2.751 96 S HA -0.066 4.404 4.470 0.000 0.000 0.248 96 S C 0.225 174.705 174.600 -0.199 0.000 0.979 96 S CA -0.170 57.772 58.200 -0.430 0.000 0.987 96 S CB -1.566 61.314 63.200 -0.533 0.000 0.777 96 S HN 0.345 nan 8.310 nan 0.000 0.544 97 F N -0.098 119.792 119.950 -0.102 0.000 3.067 97 F HA -0.214 4.313 4.527 0.000 0.000 0.279 97 F C 0.233 176.072 175.800 0.065 0.000 0.945 97 F CA 0.383 58.380 58.000 -0.006 0.000 0.948 97 F CB -2.767 36.219 39.000 -0.023 0.000 0.898 97 F HN 0.477 nan 8.300 nan 0.000 0.746 98 F N 0.000 120.039 119.950 0.148 0.000 2.286 98 F HA 0.000 4.527 4.527 0.000 0.000 0.279 98 F CA 0.000 58.069 58.000 0.116 0.000 1.383 98 F CB 0.000 39.047 39.000 0.078 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574