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 1ffo_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.309 55.300 0.016 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 I N -0.380 120.216 120.570 0.043 0.000 3.809 1 I HA 0.110 4.336 4.170 0.092 0.000 0.325 1 I C 0.431 176.622 176.117 0.124 0.000 1.447 1 I CA -0.280 61.047 61.300 0.045 0.000 1.027 1 I CB 0.466 38.540 38.000 0.123 0.000 1.567 1 I HN 0.118 nan 8.210 nan 0.000 0.616 2 Q N 2.955 122.827 119.800 0.120 0.000 2.722 2 Q HA 0.262 4.657 4.340 0.092 0.000 0.214 2 Q C 0.081 176.185 176.000 0.174 0.000 1.109 2 Q CA 0.202 56.116 55.803 0.185 0.000 1.066 2 Q CB 0.770 29.586 28.738 0.131 0.000 1.290 2 Q HN 0.267 nan 8.270 nan 0.000 0.620 3 K N -0.082 120.430 120.400 0.188 0.000 2.067 3 K HA 0.014 4.390 4.320 0.092 0.000 0.399 3 K C -1.487 175.180 176.600 0.112 0.000 1.744 3 K CA 0.071 56.439 56.287 0.135 0.000 1.199 3 K CB 0.073 32.662 32.500 0.148 0.000 1.399 3 K HN 0.591 nan 8.250 nan 0.000 0.458 4 T N 6.072 120.678 114.554 0.087 0.000 2.822 4 T HA 0.069 4.475 4.350 0.092 0.000 0.288 4 T C -2.175 172.547 174.700 0.037 0.000 0.991 4 T CA -0.206 61.930 62.100 0.059 0.000 1.176 4 T CB 0.289 69.190 68.868 0.055 0.000 0.951 4 T HN 0.328 nan 8.240 nan 0.000 0.526 5 P HA 0.127 nan 4.420 nan 0.000 0.272 5 P C -0.712 176.607 177.300 0.031 0.000 1.223 5 P CA -0.536 62.583 63.100 0.031 0.000 0.784 5 P CB 0.712 32.371 31.700 -0.069 0.000 0.923 6 Q N 1.905 121.732 119.800 0.045 0.000 2.293 6 Q HA 0.544 4.939 4.340 0.092 0.000 0.261 6 Q C -0.076 175.942 176.000 0.030 0.000 0.960 6 Q CA -0.512 55.310 55.803 0.032 0.000 0.882 6 Q CB 1.744 30.496 28.738 0.024 0.000 1.275 6 Q HN 0.470 nan 8.270 nan 0.000 0.445 7 I N 1.322 121.922 120.570 0.051 0.000 2.509 7 I HA 0.379 4.605 4.170 0.092 0.000 0.293 7 I C -0.104 176.096 176.117 0.138 0.000 1.020 7 I CA -0.637 60.709 61.300 0.076 0.000 1.088 7 I CB 1.859 39.889 38.000 0.050 0.000 1.267 7 I HN 0.239 nan 8.210 nan 0.000 0.430 8 Q N 4.441 124.377 119.800 0.228 0.000 2.285 8 Q HA 0.580 4.976 4.340 0.092 0.000 0.269 8 Q C -1.617 174.631 176.000 0.413 0.000 1.030 8 Q CA -0.650 55.348 55.803 0.325 0.000 0.788 8 Q CB 3.609 32.576 28.738 0.381 0.000 1.266 8 Q HN 0.428 nan 8.270 nan 0.000 0.438 9 V N 4.225 124.372 119.914 0.387 0.000 2.495 9 V HA 0.653 4.828 4.120 0.092 0.000 0.298 9 V C -1.242 175.176 176.094 0.541 0.000 1.031 9 V CA -0.514 61.971 62.300 0.307 0.000 0.871 9 V CB 1.073 33.035 31.823 0.231 0.000 0.988 9 V HN 0.744 nan 8.190 nan 0.000 0.432 10 Y N 1.414 121.864 120.300 0.250 0.000 2.662 10 Y HA 0.662 5.267 4.550 0.091 0.000 0.334 10 Y C -0.308 175.684 175.900 0.153 0.000 1.185 10 Y CA -1.283 57.032 58.100 0.358 0.000 1.074 10 Y CB 0.555 39.147 38.460 0.219 0.000 1.330 10 Y HN 0.566 nan 8.280 nan 0.000 0.458 11 S N 1.395 117.316 115.700 0.368 0.000 2.617 11 S HA 0.374 4.899 4.470 0.092 0.000 0.269 11 S C 0.885 175.564 174.600 0.131 0.000 1.292 11 S CA -0.357 57.933 58.200 0.151 0.000 1.010 11 S CB 1.895 65.305 63.200 0.351 0.000 0.944 11 S HN 1.028 nan 8.310 nan 0.000 0.536 12 R N 0.379 120.846 120.500 -0.055 0.000 2.119 12 R HA 0.018 4.413 4.340 0.092 0.000 0.222 12 R C -0.115 175.988 176.300 -0.329 0.000 1.088 12 R CA 0.819 56.776 56.100 -0.238 0.000 0.984 12 R CB -0.029 29.985 30.300 -0.478 0.000 0.884 12 R HN 0.770 nan 8.270 nan 0.000 0.447 13 H N 0.276 119.413 119.070 0.113 0.000 2.679 13 H HA 0.316 4.928 4.556 0.093 0.000 0.367 13 H C -2.468 172.932 175.328 0.120 0.000 1.162 13 H CA -2.899 53.203 56.048 0.090 0.000 1.181 13 H CB 1.589 31.379 29.762 0.048 0.000 1.693 13 H HN 0.066 nan 8.280 nan 0.000 0.538 14 P HA -0.001 nan 4.420 nan 0.000 0.260 14 P C -2.382 175.022 177.300 0.173 0.000 1.185 14 P CA -0.735 62.471 63.100 0.176 0.000 0.763 14 P CB -0.196 31.575 31.700 0.118 0.000 0.776 15 P HA 0.039 nan 4.420 nan 0.000 0.267 15 P C -0.403 176.967 177.300 0.116 0.000 1.201 15 P CA 0.599 63.821 63.100 0.203 0.000 0.775 15 P CB 0.851 32.779 31.700 0.379 0.000 0.854 16 E N 1.002 121.243 120.200 0.069 0.000 2.565 16 E HA 0.120 4.525 4.350 0.092 0.000 0.343 16 E C -0.904 175.705 176.600 0.015 0.000 0.968 16 E CA -0.622 55.801 56.400 0.039 0.000 0.773 16 E CB 0.253 29.964 29.700 0.019 0.000 1.513 16 E HN 0.422 nan 8.360 nan 0.000 0.384 17 N N 0.890 119.613 118.700 0.039 0.000 1.830 17 N HA -0.079 4.716 4.740 0.092 0.000 0.322 17 N C 1.135 176.644 175.510 -0.002 0.000 1.272 17 N CA 1.867 54.936 53.050 0.031 0.000 0.789 17 N CB 0.160 38.675 38.487 0.047 0.000 1.014 17 N HN 0.847 nan 8.380 nan 0.000 0.502 18 G N 0.485 109.272 108.800 -0.021 0.000 2.153 18 G HA2 -0.362 3.654 3.960 0.092 0.000 0.252 18 G HA3 -0.362 3.654 3.960 0.092 0.000 0.252 18 G C -0.033 174.834 174.900 -0.055 0.000 0.994 18 G CA 0.522 45.603 45.100 -0.031 0.000 0.698 18 G HN 0.720 nan 8.290 nan 0.000 0.521 19 K N 0.573 120.920 120.400 -0.089 0.000 2.376 19 K HA 0.558 4.933 4.320 0.092 0.000 0.257 19 K C -2.712 173.799 176.600 -0.149 0.000 0.939 19 K CA -2.445 53.788 56.287 -0.091 0.000 0.809 19 K CB 1.986 34.450 32.500 -0.060 0.000 1.121 19 K HN -0.093 nan 8.250 nan 0.000 0.425 20 P HA -0.046 nan 4.420 nan 0.000 0.256 20 P C -1.107 176.131 177.300 -0.102 0.000 1.173 20 P CA 0.301 63.330 63.100 -0.119 0.000 0.768 20 P CB 0.364 32.034 31.700 -0.051 0.000 0.758 21 N N 2.921 121.505 118.700 -0.193 0.000 2.831 21 N HA 0.519 5.314 4.740 0.092 0.000 0.276 21 N C -1.348 174.211 175.510 0.081 0.000 1.416 21 N CA -0.683 52.331 53.050 -0.061 0.000 0.799 21 N CB 1.581 39.947 38.487 -0.201 0.000 1.554 21 N HN 0.075 nan 8.380 nan 0.000 0.541 22 I N 1.800 122.474 120.570 0.173 0.000 2.465 22 I HA 0.327 4.553 4.170 0.092 0.000 0.291 22 I C -0.657 175.479 176.117 0.032 0.000 1.014 22 I CA -0.862 60.529 61.300 0.153 0.000 1.093 22 I CB 2.154 40.160 38.000 0.009 0.000 1.267 22 I HN 0.321 nan 8.210 nan 0.000 0.431 23 L N 7.420 128.456 121.223 -0.312 0.000 2.325 23 L HA 0.544 4.939 4.340 0.092 0.000 0.279 23 L C -0.659 175.917 176.870 -0.491 0.000 1.054 23 L CA 0.073 54.450 54.840 -0.771 0.000 0.804 23 L CB 0.914 41.981 42.059 -1.653 0.000 1.200 23 L HN 0.506 nan 8.230 nan 0.000 0.436 24 N N 2.820 121.182 118.700 -0.563 0.000 2.292 24 N HA 0.423 5.219 4.740 0.092 0.000 0.303 24 N C -1.624 173.645 175.510 -0.402 0.000 1.140 24 N CA -0.365 52.390 53.050 -0.492 0.000 0.788 24 N CB 2.012 40.034 38.487 -0.774 0.000 1.361 24 N HN 0.603 nan 8.380 nan 0.000 0.489 25 c N 2.839 121.343 118.600 -0.159 0.000 2.386 25 c HA 0.373 4.999 4.570 0.092 0.000 0.318 25 c C -1.013 173.165 174.090 0.147 0.000 1.128 25 c CA -0.701 55.617 56.329 -0.019 0.000 1.438 25 c CB -1.523 40.964 42.510 -0.038 0.000 1.987 25 c HN 0.655 nan 8.230 nan 0.000 0.426 26 Y N 6.024 126.387 120.300 0.104 0.000 2.454 26 Y HA 0.611 5.215 4.550 0.091 0.000 0.345 26 Y C -0.361 175.653 175.900 0.190 0.000 0.970 26 Y CA -0.340 57.879 58.100 0.199 0.000 1.204 26 Y CB 0.775 39.440 38.460 0.340 0.000 1.122 26 Y HN 0.513 nan 8.280 nan 0.000 0.514 27 V N 5.999 125.916 119.914 0.005 0.000 2.483 27 V HA 0.647 4.822 4.120 0.092 0.000 0.295 27 V C 0.065 176.192 176.094 0.055 0.000 1.035 27 V CA -0.472 61.824 62.300 -0.006 0.000 0.896 27 V CB 1.543 33.346 31.823 -0.034 0.000 0.986 27 V HN 0.810 nan 8.190 nan 0.000 0.447 28 T N 2.348 116.953 114.554 0.085 0.000 2.787 28 T HA 0.499 4.904 4.350 0.092 0.000 0.297 28 T C -0.446 174.343 174.700 0.148 0.000 1.221 28 T CA -0.117 62.044 62.100 0.102 0.000 1.006 28 T CB 1.726 70.481 68.868 -0.189 0.000 1.328 28 T HN 0.656 nan 8.240 nan 0.000 0.509 29 Q N -0.102 119.711 119.800 0.022 0.000 2.502 29 Q HA -0.120 4.275 4.340 0.092 0.000 0.273 29 Q C -0.924 175.117 176.000 0.069 0.000 1.127 29 Q CA 1.301 57.120 55.803 0.026 0.000 0.952 29 Q CB -2.220 26.543 28.738 0.041 0.000 1.333 29 Q HN 0.550 nan 8.270 nan 0.000 0.494 30 F N -2.328 117.630 119.950 0.014 0.000 2.523 30 F HA 0.922 5.508 4.527 0.098 0.000 0.329 30 F C -0.007 175.897 175.800 0.173 0.000 1.061 30 F CA -1.028 56.894 58.000 -0.130 0.000 0.967 30 F CB 1.624 40.292 39.000 -0.553 0.000 1.218 30 F HN 0.034 nan 8.300 nan 0.000 0.480 31 H N 0.532 119.807 119.070 0.341 0.000 3.123 31 H HA 0.353 4.962 4.556 0.088 0.000 0.346 31 H C -3.145 172.478 175.328 0.492 0.000 1.138 31 H CA -1.771 54.520 56.048 0.405 0.000 1.273 31 H CB 2.917 32.837 29.762 0.263 0.000 1.926 31 H HN 0.376 nan 8.280 nan 0.000 0.524 32 P HA 0.059 nan 4.420 nan 0.000 0.272 32 P C -1.919 175.414 177.300 0.054 0.000 1.254 32 P CA -0.827 62.388 63.100 0.191 0.000 0.795 32 P CB 0.642 32.427 31.700 0.142 0.000 1.022 33 P HA -0.144 nan 4.420 nan 0.000 0.225 33 P C 0.375 177.663 177.300 -0.020 0.000 1.156 33 P CA 1.165 63.933 63.100 -0.554 0.000 0.787 33 P CB -0.412 30.374 31.700 -1.524 0.000 0.802 34 H N 1.529 120.548 119.070 -0.085 0.000 3.091 34 H HA 0.237 4.848 4.556 0.091 0.000 0.289 34 H C -0.768 174.538 175.328 -0.037 0.000 0.995 34 H CA 0.204 56.211 56.048 -0.068 0.000 1.461 34 H CB -0.049 29.655 29.762 -0.096 0.000 1.510 34 H HN 0.058 nan 8.280 nan 0.000 0.546 35 I N 3.910 124.221 120.570 -0.433 0.000 2.913 35 I HA 0.219 4.444 4.170 0.092 0.000 0.302 35 I C -1.413 174.538 176.117 -0.277 0.000 1.246 35 I CA -0.781 60.242 61.300 -0.462 0.000 1.010 35 I CB 2.611 40.284 38.000 -0.546 0.000 1.259 35 I HN 0.701 nan 8.210 nan 0.000 0.434 36 E N 6.954 127.017 120.200 -0.228 0.000 2.155 36 E HA 0.536 4.942 4.350 0.092 0.000 0.264 36 E C -1.559 174.966 176.600 -0.125 0.000 0.886 36 E CA -0.571 55.756 56.400 -0.123 0.000 0.752 36 E CB 1.368 31.026 29.700 -0.069 0.000 1.133 36 E HN 0.445 nan 8.360 nan 0.000 0.414 37 I N 3.793 124.297 120.570 -0.110 0.000 2.406 37 I HA 0.268 4.494 4.170 0.092 0.000 0.290 37 I C -0.240 175.827 176.117 -0.083 0.000 0.999 37 I CA -0.633 60.605 61.300 -0.104 0.000 1.124 37 I CB 1.803 39.739 38.000 -0.106 0.000 1.289 37 I HN 0.391 nan 8.210 nan 0.000 0.441 38 Q N 6.174 125.925 119.800 -0.081 0.000 2.342 38 Q HA 0.599 4.994 4.340 0.092 0.000 0.267 38 Q C -1.071 174.877 176.000 -0.087 0.000 1.038 38 Q CA -0.903 54.855 55.803 -0.076 0.000 0.832 38 Q CB 3.083 31.782 28.738 -0.066 0.000 1.323 38 Q HN 0.492 nan 8.270 nan 0.000 0.448 39 M N 3.944 123.492 119.600 -0.086 0.000 2.066 39 M HA 0.406 4.941 4.480 0.092 0.000 0.340 39 M C -0.968 175.287 176.300 -0.076 0.000 1.053 39 M CA -0.299 54.944 55.300 -0.095 0.000 0.983 39 M CB 0.515 33.049 32.600 -0.110 0.000 1.520 39 M HN 0.442 nan 8.290 nan 0.000 0.428 40 L N 3.003 124.174 121.223 -0.087 0.000 2.343 40 L HA 0.586 4.981 4.340 0.092 0.000 0.275 40 L C 0.145 176.964 176.870 -0.085 0.000 1.056 40 L CA -0.709 54.082 54.840 -0.081 0.000 0.804 40 L CB 1.348 43.345 42.059 -0.103 0.000 1.203 40 L HN 0.615 nan 8.230 nan 0.000 0.440 41 K N 3.090 123.415 120.400 -0.124 0.000 2.559 41 K HA 0.259 4.635 4.320 0.092 0.000 0.249 41 K C -0.686 175.786 176.600 -0.213 0.000 0.958 41 K CA -0.477 55.625 56.287 -0.308 0.000 0.901 41 K CB 0.583 32.935 32.500 -0.246 0.000 1.124 41 K HN 0.671 nan 8.250 nan 0.000 0.437 42 N N 3.396 121.985 118.700 -0.185 0.000 2.727 42 N HA -0.181 4.614 4.740 0.092 0.000 0.251 42 N C 0.521 176.021 175.510 -0.017 0.000 1.040 42 N CA 1.337 54.348 53.050 -0.065 0.000 0.712 42 N CB -1.328 37.112 38.487 -0.077 0.000 0.912 42 N HN 1.131 nan 8.380 nan 0.000 0.545 43 G N -1.031 107.776 108.800 0.011 0.000 2.216 43 G HA2 -0.399 3.616 3.960 0.092 0.000 0.269 43 G HA3 -0.399 3.616 3.960 0.092 0.000 0.269 43 G C 0.154 175.045 174.900 -0.014 0.000 0.981 43 G CA 1.393 46.503 45.100 0.016 0.000 0.658 43 G HN 0.721 nan 8.290 nan 0.000 0.539 44 K N 0.909 121.288 120.400 -0.034 0.000 2.240 44 K HA 0.510 4.885 4.320 0.092 0.000 0.271 44 K C 0.608 177.185 176.600 -0.038 0.000 1.018 44 K CA -0.920 55.348 56.287 -0.032 0.000 0.874 44 K CB 0.733 33.215 32.500 -0.031 0.000 1.098 44 K HN 0.200 nan 8.250 nan 0.000 0.458 45 K N 5.457 125.837 120.400 -0.033 0.000 2.504 45 K HA -0.023 4.353 4.320 0.092 0.000 0.278 45 K C -0.554 176.028 176.600 -0.030 0.000 1.025 45 K CA 0.214 56.480 56.287 -0.036 0.000 1.093 45 K CB 0.167 32.648 32.500 -0.031 0.000 0.873 45 K HN 0.650 nan 8.250 nan 0.000 0.483 46 I N 7.692 128.242 120.570 -0.033 0.000 2.396 46 I HA 0.227 4.452 4.170 0.092 0.000 0.292 46 I C -1.537 174.562 176.117 -0.029 0.000 0.999 46 I CA -2.228 59.059 61.300 -0.022 0.000 1.310 46 I CB 1.262 39.252 38.000 -0.016 0.000 1.404 46 I HN 0.678 nan 8.210 nan 0.000 0.496 47 P HA 0.199 nan 4.420 nan 0.000 0.280 47 P C -0.733 176.546 177.300 -0.035 0.000 1.272 47 P CA -0.516 62.568 63.100 -0.026 0.000 0.819 47 P CB 0.707 32.397 31.700 -0.016 0.000 1.122 48 K N -1.775 118.601 120.400 -0.040 0.000 3.020 48 K HA -0.114 4.261 4.320 0.092 0.000 0.266 48 K C -0.168 176.382 176.600 -0.083 0.000 1.067 48 K CA 0.154 56.410 56.287 -0.051 0.000 0.780 48 K CB -2.275 30.202 32.500 -0.037 0.000 1.220 48 K HN 0.219 nan 8.250 nan 0.000 0.483 49 V N 2.409 122.267 119.914 -0.094 0.000 2.434 49 V HA -0.065 4.110 4.120 0.092 0.000 0.281 49 V C 1.004 176.987 176.094 -0.185 0.000 1.005 49 V CA 0.683 62.898 62.300 -0.140 0.000 1.089 49 V CB 0.209 31.960 31.823 -0.119 0.000 0.978 49 V HN 0.155 nan 8.190 nan 0.000 0.474 50 E N 5.787 125.801 120.200 -0.310 0.000 2.354 50 E HA 0.368 4.774 4.350 0.092 0.000 0.269 50 E C -0.406 175.985 176.600 -0.348 0.000 1.036 50 E CA -0.453 55.735 56.400 -0.354 0.000 0.876 50 E CB 0.777 30.184 29.700 -0.488 0.000 1.009 50 E HN 0.445 nan 8.360 nan 0.000 0.416 51 M N 1.374 120.889 119.600 -0.140 0.000 2.598 51 M HA 0.261 4.797 4.480 0.092 0.000 0.317 51 M C 0.072 176.414 176.300 0.070 0.000 1.179 51 M CA -0.864 54.425 55.300 -0.019 0.000 0.936 51 M CB 1.576 34.171 32.600 -0.009 0.000 1.713 51 M HN 0.551 nan 8.290 nan 0.000 0.460 52 S N 0.160 115.946 115.700 0.142 0.000 2.669 52 S HA 0.425 4.951 4.470 0.092 0.000 0.270 52 S C -0.291 174.365 174.600 0.094 0.000 1.225 52 S CA -0.828 57.462 58.200 0.150 0.000 0.991 52 S CB 0.931 64.239 63.200 0.179 0.000 0.987 52 S HN 0.593 nan 8.310 nan 0.000 0.552 53 D N 0.807 121.252 120.400 0.075 0.000 2.399 53 D HA 0.119 4.814 4.640 0.092 0.000 0.241 53 D C -0.211 176.109 176.300 0.034 0.000 1.133 53 D CA 0.404 54.434 54.000 0.050 0.000 0.890 53 D CB 0.449 41.275 40.800 0.042 0.000 1.201 53 D HN 0.538 nan 8.370 nan 0.000 0.432 54 M N 1.232 120.855 119.600 0.038 0.000 2.180 54 M HA 0.116 4.651 4.480 0.092 0.000 0.358 54 M C -0.545 175.765 176.300 0.016 0.000 1.233 54 M CA 0.269 55.590 55.300 0.035 0.000 1.114 54 M CB 0.546 33.195 32.600 0.082 0.000 1.594 54 M HN 0.175 nan 8.290 nan 0.000 0.467 55 S N 3.892 119.477 115.700 -0.192 0.000 2.570 55 S HA 0.760 5.285 4.470 0.092 0.000 0.286 55 S C -0.998 173.356 174.600 -0.410 0.000 1.099 55 S CA -0.835 57.182 58.200 -0.305 0.000 0.913 55 S CB 1.449 64.391 63.200 -0.430 0.000 1.085 55 S HN 0.596 nan 8.310 nan 0.000 0.480 56 F N -0.554 119.208 119.950 -0.314 0.000 2.613 56 F HA 0.929 5.487 4.527 0.052 0.000 0.342 56 F C 0.008 175.802 175.800 -0.010 0.000 1.066 56 F CA -0.905 56.859 58.000 -0.393 0.000 1.002 56 F CB 0.569 38.965 39.000 -1.006 0.000 1.319 56 F HN 0.432 nan 8.300 nan 0.000 0.495 57 S N 0.021 115.890 115.700 0.282 0.000 2.767 57 S HA 0.319 4.845 4.470 0.092 0.000 0.300 57 S C 0.713 175.332 174.600 0.032 0.000 1.123 57 S CA -0.946 57.323 58.200 0.115 0.000 0.992 57 S CB 1.553 64.785 63.200 0.053 0.000 1.138 57 S HN 0.561 nan 8.310 nan 0.000 0.550 58 K N 1.468 121.799 120.400 -0.114 0.000 2.281 58 K HA -0.137 4.239 4.320 0.092 0.000 0.203 58 K C 0.693 177.054 176.600 -0.397 0.000 1.046 58 K CA 1.273 57.405 56.287 -0.258 0.000 0.938 58 K CB -0.463 31.916 32.500 -0.202 0.000 0.737 58 K HN 0.659 nan 8.250 nan 0.000 0.458 59 D N -1.772 118.498 120.400 -0.216 0.000 2.325 59 D HA -0.086 4.609 4.640 0.092 0.000 0.225 59 D C 0.254 176.556 176.300 0.003 0.000 1.096 59 D CA -0.307 53.597 54.000 -0.161 0.000 0.844 59 D CB -0.376 40.405 40.800 -0.032 0.000 0.925 59 D HN 0.326 nan 8.370 nan 0.000 0.513 60 W N 0.107 121.409 121.300 0.004 0.000 1.281 60 W HA -0.322 4.368 4.660 0.049 0.000 0.233 60 W C 0.770 177.145 176.519 -0.240 0.000 0.961 60 W CA 0.552 57.791 57.345 -0.178 0.000 0.387 60 W CB -2.166 27.200 29.460 -0.157 0.000 1.962 60 W HN 0.191 nan 8.180 nan 0.000 1.278 61 S N 1.002 116.772 115.700 0.116 0.000 2.576 61 S HA 0.497 5.022 4.470 0.092 0.000 0.272 61 S C -0.263 174.221 174.600 -0.193 0.000 1.352 61 S CA -0.238 57.994 58.200 0.054 0.000 1.021 61 S CB 0.749 63.983 63.200 0.055 0.000 0.887 61 S HN 0.092 nan 8.310 nan 0.000 0.542 62 F N 0.811 120.547 119.950 -0.356 0.000 2.497 62 F HA 0.687 5.269 4.527 0.091 0.000 0.331 62 F C -0.055 175.322 175.800 -0.705 0.000 1.060 62 F CA -0.782 56.904 58.000 -0.525 0.000 0.989 62 F CB 1.408 39.949 39.000 -0.766 0.000 1.245 62 F HN 0.782 nan 8.300 nan 0.000 0.486 63 Y N 0.004 120.201 120.300 -0.172 0.000 2.571 63 Y HA 0.815 5.420 4.550 0.090 0.000 0.341 63 Y C -1.707 174.332 175.900 0.230 0.000 1.076 63 Y CA -1.731 56.367 58.100 -0.004 0.000 1.029 63 Y CB 1.396 39.817 38.460 -0.064 0.000 1.308 63 Y HN 0.644 nan 8.280 nan 0.000 0.461 64 I N 2.825 123.621 120.570 0.376 0.000 2.918 64 I HA 0.509 4.735 4.170 0.092 0.000 0.301 64 I C -2.163 174.160 176.117 0.344 0.000 1.312 64 I CA -1.248 60.230 61.300 0.297 0.000 1.007 64 I CB 2.428 40.587 38.000 0.265 0.000 1.281 64 I HN 0.798 nan 8.210 nan 0.000 0.440 65 L N 6.566 127.986 121.223 0.328 0.000 2.316 65 L HA 0.786 5.182 4.340 0.092 0.000 0.280 65 L C -0.559 176.467 176.870 0.261 0.000 1.006 65 L CA -0.033 55.008 54.840 0.335 0.000 0.836 65 L CB 1.241 43.483 42.059 0.305 0.000 1.221 65 L HN 0.600 nan 8.230 nan 0.000 0.418 66 A N 5.037 127.962 122.820 0.176 0.000 2.292 66 A HA 0.776 5.151 4.320 0.092 0.000 0.319 66 A C -0.885 176.751 177.584 0.086 0.000 1.206 66 A CA -0.355 51.730 52.037 0.079 0.000 0.835 66 A CB 0.276 19.271 19.000 -0.008 0.000 1.164 66 A HN 0.885 nan 8.150 nan 0.000 0.505 67 H N -0.391 118.629 119.070 -0.084 0.000 3.008 67 H HA 0.845 5.456 4.556 0.091 0.000 0.354 67 H C -1.467 173.792 175.328 -0.115 0.000 1.252 67 H CA -0.456 55.512 56.048 -0.134 0.000 1.117 67 H CB 1.587 31.274 29.762 -0.126 0.000 1.857 67 H HN 0.616 nan 8.280 nan 0.000 0.547 68 T N 0.329 114.827 114.554 -0.093 0.000 2.942 68 T HA 0.237 4.642 4.350 0.092 0.000 0.327 68 T C -1.293 173.396 174.700 -0.019 0.000 1.360 68 T CA -0.707 61.335 62.100 -0.097 0.000 1.055 68 T CB 1.541 70.337 68.868 -0.120 0.000 1.261 68 T HN 0.688 nan 8.240 nan 0.000 0.485 69 E N 2.521 122.750 120.200 0.049 0.000 2.390 69 E HA 0.585 4.991 4.350 0.092 0.000 0.261 69 E C -0.632 176.100 176.600 0.220 0.000 1.076 69 E CA -0.453 56.023 56.400 0.126 0.000 0.905 69 E CB 0.699 30.447 29.700 0.081 0.000 0.984 69 E HN 0.483 nan 8.360 nan 0.000 0.427 70 F N -2.191 117.682 119.950 -0.128 0.000 2.769 70 F HA 0.364 4.947 4.527 0.093 0.000 0.313 70 F C -1.617 174.092 175.800 -0.152 0.000 1.146 70 F CA -1.121 56.790 58.000 -0.149 0.000 0.934 70 F CB 1.028 39.839 39.000 -0.315 0.000 1.283 70 F HN 0.140 nan 8.300 nan 0.000 0.443 71 T N 4.431 118.746 114.554 -0.399 0.000 2.864 71 T HA 0.484 4.889 4.350 0.092 0.000 0.310 71 T C -2.787 171.683 174.700 -0.383 0.000 1.040 71 T CA -1.098 60.725 62.100 -0.463 0.000 0.977 71 T CB 1.309 70.078 68.868 -0.165 0.000 0.976 71 T HN 0.540 nan 8.240 nan 0.000 0.459 72 P HA 0.234 nan 4.420 nan 0.000 0.272 72 P C 0.010 177.348 177.300 0.062 0.000 1.223 72 P CA -0.106 62.903 63.100 -0.153 0.000 0.784 72 P CB 0.993 32.608 31.700 -0.141 0.000 0.923 73 T N -2.142 112.540 114.554 0.213 0.000 2.551 73 T HA 0.250 4.656 4.350 0.092 0.000 0.249 73 T C 0.833 175.641 174.700 0.180 0.000 0.851 73 T CA -0.341 61.854 62.100 0.158 0.000 1.149 73 T CB 1.033 69.988 68.868 0.146 0.000 1.456 73 T HN 0.458 nan 8.240 nan 0.000 0.514 74 E N -0.249 120.033 120.200 0.137 0.000 2.413 74 E HA 0.066 4.471 4.350 0.092 0.000 0.203 74 E C 1.621 178.293 176.600 0.119 0.000 0.957 74 E CA 0.864 57.335 56.400 0.118 0.000 0.950 74 E CB 0.371 30.116 29.700 0.076 0.000 0.957 74 E HN 0.796 nan 8.360 nan 0.000 0.497 75 T N -1.944 112.681 114.554 0.117 0.000 3.018 75 T HA 0.097 4.503 4.350 0.092 0.000 0.246 75 T C 0.577 175.344 174.700 0.111 0.000 1.026 75 T CA -0.342 61.816 62.100 0.095 0.000 1.081 75 T CB -0.047 68.858 68.868 0.061 0.000 0.970 75 T HN -0.127 nan 8.240 nan 0.000 0.475 76 D N 3.699 124.184 120.400 0.141 0.000 2.455 76 D HA 0.236 4.931 4.640 0.092 0.000 0.241 76 D C 0.451 176.844 176.300 0.155 0.000 1.138 76 D CA 0.667 54.718 54.000 0.086 0.000 0.877 76 D CB 1.321 42.178 40.800 0.095 0.000 1.187 76 D HN 0.570 nan 8.370 nan 0.000 0.451 77 T N -0.076 114.485 114.554 0.013 0.000 2.888 77 T HA 0.619 5.025 4.350 0.092 0.000 0.284 77 T C -0.775 173.905 174.700 -0.034 0.000 1.017 77 T CA -0.651 61.565 62.100 0.193 0.000 1.022 77 T CB 0.889 69.893 68.868 0.226 0.000 1.013 77 T HN 0.205 nan 8.240 nan 0.000 0.465 78 Y N 0.419 120.904 120.300 0.308 0.000 2.576 78 Y HA 0.834 5.439 4.550 0.092 0.000 0.346 78 Y C 0.356 176.291 175.900 0.059 0.000 1.018 78 Y CA -0.751 57.409 58.100 0.100 0.000 1.050 78 Y CB 2.398 40.800 38.460 -0.096 0.000 1.280 78 Y HN 1.229 nan 8.280 nan 0.000 0.474 79 A N -0.002 122.815 122.820 -0.005 0.000 2.536 79 A HA 0.692 5.068 4.320 0.092 0.000 0.293 79 A C -2.001 175.478 177.584 -0.174 0.000 1.119 79 A CA -0.728 51.179 52.037 -0.216 0.000 0.654 79 A CB 1.060 19.548 19.000 -0.853 0.000 1.291 79 A HN 0.863 nan 8.150 nan 0.000 0.439 80 c N 0.238 118.733 118.600 -0.175 0.000 2.482 80 c HA 0.859 5.484 4.570 0.092 0.000 0.317 80 c C -0.328 173.688 174.090 -0.124 0.000 1.197 80 c CA -0.399 55.856 56.329 -0.123 0.000 1.432 80 c CB 0.785 43.251 42.510 -0.073 0.000 2.062 80 c HN 0.903 nan 8.230 nan 0.000 0.471 81 R N 4.338 124.773 120.500 -0.108 0.000 2.437 81 R HA 0.795 5.190 4.340 0.092 0.000 0.310 81 R C -1.738 174.514 176.300 -0.079 0.000 0.955 81 R CA -0.350 55.697 56.100 -0.089 0.000 0.851 81 R CB 1.621 31.871 30.300 -0.083 0.000 1.161 81 R HN 0.639 nan 8.270 nan 0.000 0.446 82 V N 4.767 124.638 119.914 -0.072 0.000 2.487 82 V HA 0.374 4.549 4.120 0.092 0.000 0.298 82 V C -0.538 175.516 176.094 -0.068 0.000 1.028 82 V CA -0.773 61.473 62.300 -0.090 0.000 0.860 82 V CB 1.835 33.593 31.823 -0.110 0.000 0.991 82 V HN 0.650 nan 8.190 nan 0.000 0.427 83 K N 3.608 123.961 120.400 -0.078 0.000 2.274 83 K HA 0.629 5.004 4.320 0.092 0.000 0.262 83 K C -1.494 175.064 176.600 -0.071 0.000 0.961 83 K CA -0.620 55.636 56.287 -0.053 0.000 0.833 83 K CB 1.327 33.798 32.500 -0.047 0.000 1.102 83 K HN 0.930 nan 8.250 nan 0.000 0.436 84 H N 1.883 120.868 119.070 -0.141 0.000 2.894 84 H HA 0.183 4.793 4.556 0.091 0.000 0.367 84 H C -0.202 175.086 175.328 -0.066 0.000 1.144 84 H CA -0.507 55.438 56.048 -0.171 0.000 1.180 84 H CB 1.517 31.173 29.762 -0.178 0.000 1.758 84 H HN 0.653 nan 8.280 nan 0.000 0.541 85 D N 2.265 122.358 120.400 -0.511 0.000 2.411 85 D HA -0.111 4.585 4.640 0.092 0.000 0.226 85 D C 1.027 177.319 176.300 -0.013 0.000 0.988 85 D CA 1.285 55.163 54.000 -0.204 0.000 0.938 85 D CB 0.120 40.808 40.800 -0.186 0.000 0.883 85 D HN 0.506 nan 8.370 nan 0.000 0.525 86 S N -0.999 114.824 115.700 0.206 0.000 2.540 86 S HA 0.169 4.694 4.470 0.092 0.000 0.218 86 S C 0.680 175.371 174.600 0.151 0.000 0.977 86 S CA -0.458 57.887 58.200 0.241 0.000 0.918 86 S CB 0.163 63.587 63.200 0.373 0.000 0.806 86 S HN 0.028 nan 8.310 nan 0.000 0.496 87 M N 1.355 121.027 119.600 0.119 0.000 2.142 87 M HA 0.560 5.096 4.480 0.092 0.000 0.299 87 M C 0.674 177.000 176.300 0.045 0.000 0.960 87 M CA -0.570 54.774 55.300 0.073 0.000 0.920 87 M CB 1.954 34.595 32.600 0.067 0.000 1.541 87 M HN 0.085 nan 8.290 nan 0.000 0.429 88 A N 2.820 125.662 122.820 0.036 0.000 2.285 88 A HA -0.080 4.295 4.320 0.092 0.000 0.214 88 A C 0.405 178.000 177.584 0.019 0.000 1.188 88 A CA 1.337 53.389 52.037 0.025 0.000 0.707 88 A CB -0.665 18.349 19.000 0.023 0.000 0.771 88 A HN 0.867 nan 8.150 nan 0.000 0.488 89 E N -1.626 118.587 120.200 0.021 0.000 2.388 89 E HA 0.409 4.814 4.350 0.092 0.000 0.281 89 E C -3.311 173.298 176.600 0.014 0.000 1.046 89 E CA -2.234 54.175 56.400 0.016 0.000 0.825 89 E CB 0.677 30.387 29.700 0.017 0.000 1.243 89 E HN 0.034 nan 8.360 nan 0.000 0.438 90 P HA 0.068 nan 4.420 nan 0.000 0.271 90 P C -1.091 176.210 177.300 0.003 0.000 1.218 90 P CA -0.166 62.932 63.100 -0.003 0.000 0.780 90 P CB 0.957 32.650 31.700 -0.012 0.000 0.901 91 K N 1.344 121.742 120.400 -0.003 0.000 2.244 91 K HA 0.440 4.815 4.320 0.092 0.000 0.260 91 K C -0.742 175.850 176.600 -0.012 0.000 0.951 91 K CA -0.414 55.876 56.287 0.005 0.000 0.826 91 K CB 1.012 33.519 32.500 0.011 0.000 1.108 91 K HN 0.363 nan 8.250 nan 0.000 0.433 92 T N 2.193 116.745 114.554 -0.003 0.000 2.823 92 T HA 0.366 4.771 4.350 0.092 0.000 0.279 92 T C -1.326 173.362 174.700 -0.020 0.000 0.998 92 T CA -0.737 61.333 62.100 -0.050 0.000 0.994 92 T CB 1.596 70.425 68.868 -0.065 0.000 0.960 92 T HN 0.375 nan 8.240 nan 0.000 0.448 93 V N 4.068 123.937 119.914 -0.075 0.000 2.623 93 V HA 0.597 4.772 4.120 0.092 0.000 0.304 93 V C -1.736 174.334 176.094 -0.040 0.000 1.054 93 V CA -0.791 61.524 62.300 0.026 0.000 0.882 93 V CB 0.973 32.836 31.823 0.066 0.000 1.002 93 V HN 0.831 nan 8.190 nan 0.000 0.424 94 Y N 4.409 124.774 120.300 0.108 0.000 2.301 94 Y HA 0.403 5.009 4.550 0.093 0.000 0.328 94 Y C -0.011 176.023 175.900 0.223 0.000 1.242 94 Y CA 0.215 58.410 58.100 0.158 0.000 1.323 94 Y CB 0.973 39.507 38.460 0.124 0.000 1.266 94 Y HN 0.847 nan 8.280 nan 0.000 0.527 95 W N 4.359 125.785 121.300 0.210 0.000 2.335 95 W HA 0.253 4.968 4.660 0.092 0.000 0.306 95 W C -0.844 175.787 176.519 0.188 0.000 1.216 95 W CA -0.826 56.616 57.345 0.162 0.000 1.237 95 W CB 0.575 30.107 29.460 0.120 0.000 1.243 95 W HN 0.370 nan 8.180 nan 0.000 0.493 96 D N 6.452 126.642 120.400 -0.351 0.000 2.461 96 D HA 0.096 4.791 4.640 0.092 0.000 0.240 96 D C 1.543 177.367 176.300 -0.793 0.000 1.094 96 D CA -0.452 53.285 54.000 -0.438 0.000 0.868 96 D CB 0.891 41.591 40.800 -0.167 0.000 1.062 96 D HN 0.712 nan 8.370 nan 0.000 0.530 97 R N 2.141 121.901 120.500 -1.233 0.000 2.407 97 R HA -0.145 4.250 4.340 0.092 0.000 0.241 97 R C -0.517 175.577 176.300 -0.343 0.000 1.180 97 R CA 1.001 56.507 56.100 -0.989 0.000 1.048 97 R CB -0.070 29.772 30.300 -0.763 0.000 0.847 97 R HN 0.171 nan 8.270 nan 0.000 0.488 98 D N -0.006 120.239 120.400 -0.258 0.000 2.368 98 D HA 0.240 4.936 4.640 0.092 0.000 0.218 98 D C 0.326 176.579 176.300 -0.078 0.000 1.112 98 D CA 0.279 54.208 54.000 -0.118 0.000 0.834 98 D CB 0.334 41.080 40.800 -0.090 0.000 0.953 98 D HN 0.265 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.548 119.600 -0.087 0.000 2.572 99 M HA 0.000 4.535 4.480 0.092 0.000 0.227 99 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 99 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411