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 1leg_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.158 176.117 0.068 0.000 1.063 1 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 1 I CB 0.000 37.932 38.000 -0.113 0.000 1.214 2 Q N 4.936 124.802 119.800 0.109 0.000 2.381 2 Q HA 0.648 4.988 4.340 0.000 0.000 0.263 2 Q C -1.135 174.979 176.000 0.189 0.000 1.030 2 Q CA -0.537 55.377 55.803 0.186 0.000 0.772 2 Q CB 1.185 30.008 28.738 0.141 0.000 1.232 2 Q HN 0.346 nan 8.270 nan 0.000 0.476 3 K N 2.742 123.293 120.400 0.252 0.000 2.244 3 K HA 0.424 4.744 4.320 0.000 0.000 0.260 3 K C -0.736 175.967 176.600 0.171 0.000 0.951 3 K CA -0.841 55.556 56.287 0.184 0.000 0.826 3 K CB 1.705 34.303 32.500 0.164 0.000 1.108 3 K HN 0.461 nan 8.250 nan 0.000 0.433 4 T N 4.689 119.306 114.554 0.105 0.000 2.851 4 T HA 0.155 4.505 4.350 0.000 0.000 0.298 4 T C -2.025 172.661 174.700 -0.024 0.000 0.977 4 T CA -1.224 60.905 62.100 0.047 0.000 1.126 4 T CB 0.304 69.203 68.868 0.050 0.000 0.916 4 T HN 0.413 nan 8.240 nan 0.000 0.529 5 P HA 0.123 nan 4.420 nan 0.000 0.271 5 P C -0.627 176.613 177.300 -0.100 0.000 1.218 5 P CA -0.495 62.523 63.100 -0.136 0.000 0.780 5 P CB 0.612 32.092 31.700 -0.367 0.000 0.901 6 Q N 1.817 121.559 119.800 -0.097 0.000 2.257 6 Q HA 0.491 4.831 4.340 0.000 0.000 0.255 6 Q C -0.151 175.803 176.000 -0.078 0.000 0.920 6 Q CA -0.349 55.410 55.803 -0.072 0.000 0.927 6 Q CB 1.150 29.841 28.738 -0.078 0.000 1.229 6 Q HN 0.451 nan 8.270 nan 0.000 0.433 7 I N 2.430 122.978 120.570 -0.036 0.000 2.410 7 I HA 0.283 4.453 4.170 0.000 0.000 0.286 7 I C -0.242 175.913 176.117 0.064 0.000 1.009 7 I CA -0.442 60.849 61.300 -0.016 0.000 1.111 7 I CB 1.468 39.439 38.000 -0.049 0.000 1.262 7 I HN 0.278 nan 8.210 nan 0.000 0.443 8 Q N 5.262 125.149 119.800 0.146 0.000 2.340 8 Q HA 0.665 5.005 4.340 0.000 0.000 0.268 8 Q C -1.304 174.883 176.000 0.312 0.000 1.031 8 Q CA -0.800 55.163 55.803 0.266 0.000 0.804 8 Q CB 3.472 32.417 28.738 0.346 0.000 1.286 8 Q HN 0.405 nan 8.270 nan 0.000 0.448 9 V N 3.681 123.775 119.914 0.300 0.000 2.448 9 V HA 0.634 4.754 4.120 0.000 0.000 0.295 9 V C -1.141 175.147 176.094 0.325 0.000 1.025 9 V CA -0.740 61.651 62.300 0.151 0.000 0.859 9 V CB 0.393 32.303 31.823 0.145 0.000 0.988 9 V HN 0.737 nan 8.190 nan 0.000 0.431 10 Y N 1.573 121.900 120.300 0.045 0.000 2.641 10 Y HA 0.773 5.323 4.550 0.000 0.000 0.333 10 Y C -0.281 175.568 175.900 -0.084 0.000 1.174 10 Y CA -1.250 56.915 58.100 0.110 0.000 1.057 10 Y CB 1.032 39.562 38.460 0.117 0.000 1.322 10 Y HN 0.554 nan 8.280 nan 0.000 0.457 11 S N 0.735 116.532 115.700 0.162 0.000 2.651 11 S HA 0.490 4.960 4.470 0.000 0.000 0.291 11 S C 0.761 175.450 174.600 0.149 0.000 1.141 11 S CA -0.602 57.627 58.200 0.049 0.000 1.027 11 S CB 2.195 65.529 63.200 0.224 0.000 1.043 11 S HN 0.960 nan 8.310 nan 0.000 0.530 12 R N 0.958 121.484 120.500 0.043 0.000 2.081 12 R HA -0.012 4.328 4.340 0.000 0.000 0.235 12 R C 0.253 176.427 176.300 -0.210 0.000 1.131 12 R CA 1.607 57.641 56.100 -0.111 0.000 0.960 12 R CB -0.492 29.674 30.300 -0.223 0.000 0.856 12 R HN 0.836 nan 8.270 nan 0.000 0.436 13 H N -0.642 118.486 119.070 0.097 0.000 2.679 13 H HA 0.365 4.921 4.556 0.000 0.000 0.367 13 H C -2.314 173.093 175.328 0.132 0.000 1.162 13 H CA -2.706 53.394 56.048 0.086 0.000 1.181 13 H CB 1.379 31.166 29.762 0.042 0.000 1.693 13 H HN -0.004 nan 8.280 nan 0.000 0.538 14 P HA -0.028 nan 4.420 nan 0.000 0.262 14 P C -2.311 175.115 177.300 0.210 0.000 1.182 14 P CA -0.639 62.584 63.100 0.206 0.000 0.761 14 P CB -0.250 31.531 31.700 0.135 0.000 0.795 15 P HA 0.069 nan 4.420 nan 0.000 0.268 15 P C -0.536 176.837 177.300 0.121 0.000 1.204 15 P CA 0.504 63.757 63.100 0.255 0.000 0.768 15 P CB 0.732 32.690 31.700 0.430 0.000 0.842 16 E N 2.637 122.876 120.200 0.064 0.000 2.265 16 E HA 0.166 4.516 4.350 0.000 0.000 0.262 16 E C -0.640 175.964 176.600 0.006 0.000 0.889 16 E CA -0.762 55.652 56.400 0.024 0.000 0.789 16 E CB 0.794 30.490 29.700 -0.006 0.000 1.221 16 E HN 0.303 nan 8.360 nan 0.000 0.414 17 N N 2.051 120.766 118.700 0.025 0.000 2.359 17 N HA 0.018 4.758 4.740 0.000 0.000 0.261 17 N C 0.873 176.382 175.510 -0.002 0.000 1.267 17 N CA 1.708 54.774 53.050 0.027 0.000 0.864 17 N CB 1.021 39.532 38.487 0.039 0.000 1.063 17 N HN 0.912 nan 8.380 nan 0.000 0.474 18 G N 1.079 109.870 108.800 -0.014 0.000 2.179 18 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 18 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 18 G C -0.252 174.615 174.900 -0.055 0.000 0.977 18 G CA 0.125 45.210 45.100 -0.025 0.000 0.641 18 G HN 0.470 nan 8.290 nan 0.000 0.533 19 K N 1.010 121.358 120.400 -0.086 0.000 2.265 19 K HA 0.535 4.856 4.320 0.000 0.000 0.267 19 K C -2.548 173.950 176.600 -0.170 0.000 0.994 19 K CA -2.514 53.709 56.287 -0.107 0.000 0.860 19 K CB 1.611 34.054 32.500 -0.095 0.000 1.099 19 K HN 0.028 nan 8.250 nan 0.000 0.448 20 P HA 0.039 nan 4.420 nan 0.000 0.265 20 P C -0.145 177.056 177.300 -0.165 0.000 1.187 20 P CA 0.310 63.319 63.100 -0.151 0.000 0.766 20 P CB 0.538 32.193 31.700 -0.075 0.000 0.820 21 N N 1.775 120.348 118.700 -0.212 0.000 3.344 21 N HA 0.510 5.250 4.740 0.000 0.000 0.296 21 N C -1.685 173.878 175.510 0.089 0.000 1.571 21 N CA -0.530 52.465 53.050 -0.092 0.000 0.844 21 N CB 1.121 39.401 38.487 -0.344 0.000 1.718 21 N HN 0.113 nan 8.380 nan 0.000 0.589 22 I N 1.511 122.209 120.570 0.214 0.000 2.533 22 I HA 0.357 4.527 4.170 0.000 0.000 0.290 22 I C -0.960 175.190 176.117 0.056 0.000 1.056 22 I CA -0.805 60.601 61.300 0.178 0.000 1.057 22 I CB 2.307 40.330 38.000 0.038 0.000 1.240 22 I HN 0.312 nan 8.210 nan 0.000 0.423 23 L N 7.445 128.486 121.223 -0.302 0.000 2.295 23 L HA 0.534 4.874 4.340 0.000 0.000 0.285 23 L C -0.658 175.891 176.870 -0.535 0.000 1.035 23 L CA 0.049 54.391 54.840 -0.831 0.000 0.806 23 L CB 0.838 41.969 42.059 -1.546 0.000 1.214 23 L HN 0.509 nan 8.230 nan 0.000 0.426 24 N N 3.446 121.758 118.700 -0.645 0.000 2.314 24 N HA 0.420 5.160 4.740 0.000 0.000 0.304 24 N C -1.595 173.558 175.510 -0.594 0.000 1.073 24 N CA -0.396 52.273 53.050 -0.635 0.000 0.822 24 N CB 2.149 40.016 38.487 -1.034 0.000 1.280 24 N HN 0.570 nan 8.380 nan 0.000 0.489 25 c N 3.313 121.738 118.600 -0.292 0.000 2.407 25 c HA 0.388 4.959 4.570 0.000 0.000 0.328 25 c C -1.163 172.974 174.090 0.078 0.000 1.137 25 c CA -0.653 55.604 56.329 -0.119 0.000 1.390 25 c CB -1.236 41.213 42.510 -0.101 0.000 1.989 25 c HN 0.674 nan 8.230 nan 0.000 0.432 26 Y N 5.462 125.779 120.300 0.029 0.000 2.353 26 Y HA 0.646 5.196 4.550 0.000 0.000 0.340 26 Y C -0.380 175.573 175.900 0.089 0.000 0.972 26 Y CA -0.554 57.627 58.100 0.134 0.000 1.157 26 Y CB 1.363 40.006 38.460 0.305 0.000 1.157 26 Y HN 0.523 nan 8.280 nan 0.000 0.495 27 V N 6.470 126.339 119.914 -0.075 0.000 2.384 27 V HA 0.586 4.706 4.120 0.000 0.000 0.287 27 V C -0.044 175.918 176.094 -0.220 0.000 1.020 27 V CA -0.367 61.836 62.300 -0.162 0.000 0.850 27 V CB 1.244 32.951 31.823 -0.194 0.000 0.987 27 V HN 0.880 nan 8.190 nan 0.000 0.436 28 T N 0.885 115.255 114.554 -0.306 0.000 2.838 28 T HA 0.563 4.913 4.350 0.000 0.000 0.292 28 T C -0.252 174.215 174.700 -0.389 0.000 1.113 28 T CA -0.657 61.051 62.100 -0.654 0.000 1.008 28 T CB 1.758 69.898 68.868 -1.214 0.000 1.259 28 T HN 0.566 nan 8.240 nan 0.000 0.520 29 Q N -0.042 119.353 119.800 -0.675 0.000 2.457 29 Q HA -0.160 4.180 4.340 0.000 0.000 0.283 29 Q C -0.787 175.216 176.000 0.005 0.000 1.234 29 Q CA 0.733 56.400 55.803 -0.227 0.000 0.877 29 Q CB -2.134 26.519 28.738 -0.142 0.000 1.250 29 Q HN 0.682 nan 8.270 nan 0.000 0.481 30 F N -2.415 117.489 119.950 -0.077 0.000 2.556 30 F HA 0.891 5.418 4.527 0.001 0.000 0.327 30 F C -0.140 175.787 175.800 0.211 0.000 1.059 30 F CA -1.083 56.876 58.000 -0.067 0.000 0.953 30 F CB 1.608 40.377 39.000 -0.384 0.000 1.227 30 F HN 0.015 nan 8.300 nan 0.000 0.478 31 H N 1.361 120.623 119.070 0.321 0.000 3.123 31 H HA 0.304 4.860 4.556 0.000 0.000 0.346 31 H C -3.075 172.513 175.328 0.433 0.000 1.138 31 H CA -1.377 54.884 56.048 0.354 0.000 1.273 31 H CB 3.098 33.008 29.762 0.246 0.000 1.926 31 H HN 0.504 nan 8.280 nan 0.000 0.524 32 P HA 0.088 nan 4.420 nan 0.000 0.273 32 P C -2.167 175.136 177.300 0.005 0.000 1.250 32 P CA -1.010 62.147 63.100 0.095 0.000 0.793 32 P CB 0.788 32.547 31.700 0.097 0.000 1.011 33 P HA -0.164 nan 4.420 nan 0.000 0.218 33 P C 0.842 178.104 177.300 -0.062 0.000 1.149 33 P CA 1.352 64.035 63.100 -0.696 0.000 0.817 33 P CB -0.452 30.517 31.700 -1.219 0.000 0.785 34 H N 0.671 119.691 119.070 -0.084 0.000 3.070 34 H HA 0.254 4.809 4.556 -0.000 0.000 0.313 34 H C -0.286 175.062 175.328 0.033 0.000 0.997 34 H CA 0.458 56.482 56.048 -0.040 0.000 1.438 34 H CB -0.031 29.686 29.762 -0.076 0.000 1.455 34 H HN 0.025 nan 8.280 nan 0.000 0.575 35 I N 3.897 124.125 120.570 -0.570 0.000 2.882 35 I HA 0.148 4.318 4.170 0.000 0.000 0.298 35 I C -1.654 174.207 176.117 -0.427 0.000 1.462 35 I CA -0.592 60.452 61.300 -0.428 0.000 1.000 35 I CB 2.356 40.107 38.000 -0.415 0.000 1.340 35 I HN 0.716 nan 8.210 nan 0.000 0.462 36 E N 6.931 126.943 120.200 -0.315 0.000 2.199 36 E HA 0.621 4.971 4.350 0.000 0.000 0.265 36 E C -1.873 174.620 176.600 -0.178 0.000 0.882 36 E CA -0.602 55.670 56.400 -0.213 0.000 0.759 36 E CB 1.679 31.282 29.700 -0.161 0.000 1.148 36 E HN 0.536 nan 8.360 nan 0.000 0.412 37 I N 4.282 124.766 120.570 -0.144 0.000 2.466 37 I HA 0.253 4.423 4.170 0.000 0.000 0.289 37 I C -0.708 175.350 176.117 -0.098 0.000 1.026 37 I CA -0.626 60.596 61.300 -0.129 0.000 1.078 37 I CB 1.884 39.810 38.000 -0.122 0.000 1.249 37 I HN 0.551 nan 8.210 nan 0.000 0.429 38 Q N 6.642 126.386 119.800 -0.094 0.000 2.359 38 Q HA 0.693 5.033 4.340 0.000 0.000 0.274 38 Q C -1.808 174.143 176.000 -0.082 0.000 1.074 38 Q CA -1.018 54.738 55.803 -0.080 0.000 0.810 38 Q CB 2.853 31.551 28.738 -0.067 0.000 1.342 38 Q HN 0.558 nan 8.270 nan 0.000 0.427 39 M N 3.334 122.888 119.600 -0.076 0.000 2.300 39 M HA 0.507 4.987 4.480 0.000 0.000 0.348 39 M C -1.012 175.262 176.300 -0.043 0.000 1.151 39 M CA -0.641 54.614 55.300 -0.074 0.000 1.046 39 M CB 1.251 33.791 32.600 -0.099 0.000 1.647 39 M HN 0.575 nan 8.290 nan 0.000 0.451 40 L N 2.517 123.725 121.223 -0.025 0.000 2.362 40 L HA 0.611 4.951 4.340 0.000 0.000 0.271 40 L C -0.440 176.423 176.870 -0.012 0.000 1.002 40 L CA -0.750 54.080 54.840 -0.017 0.000 0.818 40 L CB 1.926 43.966 42.059 -0.032 0.000 1.298 40 L HN 0.614 nan 8.230 nan 0.000 0.420 41 K N 2.901 123.262 120.400 -0.066 0.000 2.425 41 K HA 0.310 4.630 4.320 0.000 0.000 0.259 41 K C -0.430 176.059 176.600 -0.185 0.000 0.978 41 K CA -0.445 55.687 56.287 -0.258 0.000 0.883 41 K CB 0.630 33.022 32.500 -0.181 0.000 1.110 41 K HN 0.687 nan 8.250 nan 0.000 0.436 42 N N 3.333 121.915 118.700 -0.197 0.000 2.727 42 N HA -0.214 4.526 4.740 0.000 0.000 0.249 42 N C 0.553 176.044 175.510 -0.033 0.000 1.048 42 N CA 1.486 54.483 53.050 -0.089 0.000 0.714 42 N CB -1.268 37.166 38.487 -0.090 0.000 0.959 42 N HN 1.118 nan 8.380 nan 0.000 0.544 43 G N -0.994 107.799 108.800 -0.011 0.000 2.205 43 G HA2 -0.370 3.590 3.960 0.000 0.000 0.261 43 G HA3 -0.370 3.590 3.960 0.000 0.000 0.261 43 G C 0.012 174.905 174.900 -0.011 0.000 0.980 43 G CA 0.920 46.022 45.100 0.004 0.000 0.632 43 G HN 0.645 nan 8.290 nan 0.000 0.533 44 K N 0.554 120.941 120.400 -0.022 0.000 2.206 44 K HA 0.544 4.864 4.320 0.000 0.000 0.264 44 K C 0.390 176.978 176.600 -0.020 0.000 0.967 44 K CA -0.928 55.348 56.287 -0.019 0.000 0.844 44 K CB 0.850 33.341 32.500 -0.016 0.000 1.099 44 K HN 0.005 nan 8.250 nan 0.000 0.441 45 K N 4.037 124.425 120.400 -0.019 0.000 2.511 45 K HA -0.016 4.304 4.320 0.000 0.000 0.280 45 K C -0.579 176.013 176.600 -0.013 0.000 1.008 45 K CA 0.491 56.766 56.287 -0.021 0.000 1.050 45 K CB 0.039 32.525 32.500 -0.023 0.000 0.889 45 K HN 0.484 nan 8.250 nan 0.000 0.484 46 I N 8.815 129.377 120.570 -0.012 0.000 2.352 46 I HA 0.129 4.299 4.170 0.000 0.000 0.290 46 I C -1.180 174.928 176.117 -0.014 0.000 1.036 46 I CA -1.834 59.465 61.300 -0.001 0.000 1.336 46 I CB 1.413 39.416 38.000 0.006 0.000 1.407 46 I HN 0.718 nan 8.210 nan 0.000 0.497 47 P HA -0.145 nan 4.420 nan 0.000 0.220 47 P C 1.442 178.728 177.300 -0.023 0.000 1.152 47 P CA 1.041 64.132 63.100 -0.014 0.000 0.812 47 P CB 0.208 31.905 31.700 -0.006 0.000 0.792 48 K N 0.978 121.366 120.400 -0.021 0.000 2.020 48 K HA -0.074 4.246 4.320 0.000 0.000 0.212 48 K C 0.291 176.849 176.600 -0.069 0.000 1.050 48 K CA 0.868 57.135 56.287 -0.034 0.000 0.929 48 K CB -0.809 31.679 32.500 -0.019 0.000 0.714 48 K HN -0.156 nan 8.250 nan 0.000 0.443 49 V N 3.212 123.073 119.914 -0.089 0.000 3.225 49 V HA -0.220 3.900 4.120 0.000 0.000 0.278 49 V C -0.144 175.849 176.094 -0.169 0.000 1.376 49 V CA 1.176 63.393 62.300 -0.137 0.000 1.406 49 V CB -0.851 30.907 31.823 -0.109 0.000 0.788 49 V HN 0.337 nan 8.190 nan 0.000 0.403 50 E N 5.601 125.620 120.200 -0.302 0.000 2.216 50 E HA 0.536 4.886 4.350 0.000 0.000 0.279 50 E C -0.283 176.147 176.600 -0.284 0.000 0.997 50 E CA -0.868 55.337 56.400 -0.325 0.000 0.817 50 E CB 1.219 30.609 29.700 -0.518 0.000 1.096 50 E HN 0.509 nan 8.360 nan 0.000 0.393 51 M N 2.161 121.695 119.600 -0.109 0.000 2.300 51 M HA 0.385 4.865 4.480 0.000 0.000 0.348 51 M C -0.125 176.210 176.300 0.058 0.000 1.151 51 M CA -0.421 54.875 55.300 -0.007 0.000 1.046 51 M CB 0.845 33.457 32.600 0.019 0.000 1.647 51 M HN 0.658 nan 8.290 nan 0.000 0.451 52 S N 0.201 115.987 115.700 0.144 0.000 2.672 52 S HA 0.544 5.014 4.470 0.000 0.000 0.271 52 S C -0.950 173.762 174.600 0.187 0.000 1.171 52 S CA -0.913 57.387 58.200 0.167 0.000 0.817 52 S CB 1.144 64.483 63.200 0.231 0.000 1.150 52 S HN 0.751 nan 8.310 nan 0.000 0.478 53 D N -0.003 120.485 120.400 0.146 0.000 2.708 53 D HA -0.128 4.512 4.640 0.000 0.000 0.236 53 D C -0.198 176.230 176.300 0.214 0.000 1.146 53 D CA 0.998 55.089 54.000 0.152 0.000 0.662 53 D CB -0.906 39.983 40.800 0.149 0.000 1.059 53 D HN 0.551 nan 8.370 nan 0.000 0.428 54 M N 1.323 121.030 119.600 0.178 0.000 2.200 54 M HA 0.292 4.772 4.480 0.000 0.000 0.355 54 M C 0.221 176.584 176.300 0.105 0.000 1.283 54 M CA 0.525 55.951 55.300 0.210 0.000 1.124 54 M CB 0.582 33.307 32.600 0.209 0.000 1.625 54 M HN 0.285 nan 8.290 nan 0.000 0.463 55 S N 4.665 120.430 115.700 0.109 0.000 2.661 55 S HA 0.832 5.302 4.470 0.000 0.000 0.268 55 S C -1.315 173.241 174.600 -0.074 0.000 1.162 55 S CA -0.880 57.216 58.200 -0.174 0.000 0.817 55 S CB 1.568 64.644 63.200 -0.207 0.000 1.141 55 S HN 0.597 nan 8.310 nan 0.000 0.477 56 F N 0.543 120.359 119.950 -0.224 0.000 2.588 56 F HA 0.832 5.359 4.527 0.000 0.000 0.310 56 F C 0.429 176.000 175.800 -0.382 0.000 1.082 56 F CA -0.845 56.965 58.000 -0.316 0.000 0.929 56 F CB 1.300 40.058 39.000 -0.404 0.000 1.254 56 F HN 0.816 nan 8.300 nan 0.000 0.455 57 S N 0.616 116.235 115.700 -0.136 0.000 2.652 57 S HA 0.238 4.708 4.470 0.000 0.000 0.267 57 S C 1.147 175.559 174.600 -0.313 0.000 1.201 57 S CA -0.310 57.742 58.200 -0.247 0.000 0.996 57 S CB 0.914 64.057 63.200 -0.095 0.000 1.054 57 S HN 0.939 nan 8.310 nan 0.000 0.561 58 K N 0.374 120.580 120.400 -0.323 0.000 2.209 58 K HA -0.166 4.154 4.320 0.000 0.000 0.204 58 K C 0.693 176.956 176.600 -0.562 0.000 1.048 58 K CA 1.777 57.792 56.287 -0.453 0.000 0.940 58 K CB -0.629 31.704 32.500 -0.278 0.000 0.729 58 K HN 0.732 nan 8.250 nan 0.000 0.451 59 D N -0.755 119.463 120.400 -0.303 0.000 2.319 59 D HA -0.114 4.526 4.640 0.000 0.000 0.230 59 D C -0.288 176.000 176.300 -0.021 0.000 1.094 59 D CA -0.148 53.762 54.000 -0.150 0.000 0.856 59 D CB -0.606 40.183 40.800 -0.017 0.000 0.915 59 D HN 0.539 nan 8.370 nan 0.000 0.517 60 W N 0.247 121.512 121.300 -0.058 0.000 2.062 60 W HA -0.301 4.359 4.660 -0.000 0.000 0.257 60 W C 0.541 176.946 176.519 -0.190 0.000 1.024 60 W CA 0.539 57.782 57.345 -0.171 0.000 0.471 60 W CB -2.497 26.834 29.460 -0.215 0.000 2.039 60 W HN 0.189 nan 8.180 nan 0.000 1.321 61 S N 0.451 116.226 115.700 0.126 0.000 2.579 61 S HA 0.490 4.960 4.470 0.000 0.000 0.275 61 S C -0.196 174.384 174.600 -0.033 0.000 1.345 61 S CA -0.517 57.769 58.200 0.145 0.000 1.031 61 S CB 0.754 64.038 63.200 0.140 0.000 0.892 61 S HN 0.063 nan 8.310 nan 0.000 0.529 62 F N 1.060 120.838 119.950 -0.288 0.000 2.375 62 F HA 0.539 5.067 4.527 0.000 0.000 0.333 62 F C -0.088 175.495 175.800 -0.361 0.000 1.104 62 F CA -0.351 57.380 58.000 -0.448 0.000 1.149 62 F CB 0.699 39.000 39.000 -1.165 0.000 1.190 62 F HN 0.506 nan 8.300 nan 0.000 0.533 63 Y N 2.544 122.819 120.300 -0.041 0.000 2.492 63 Y HA 0.708 5.258 4.550 0.000 0.000 0.346 63 Y C -0.523 175.489 175.900 0.187 0.000 0.997 63 Y CA -1.473 56.633 58.100 0.011 0.000 1.025 63 Y CB 2.098 40.534 38.460 -0.041 0.000 1.263 63 Y HN 0.470 nan 8.280 nan 0.000 0.454 64 I N 2.761 123.529 120.570 0.331 0.000 2.882 64 I HA 0.522 4.692 4.170 0.000 0.000 0.298 64 I C -2.278 174.089 176.117 0.417 0.000 1.462 64 I CA -0.888 60.638 61.300 0.376 0.000 1.000 64 I CB 2.027 40.229 38.000 0.336 0.000 1.340 64 I HN 0.557 nan 8.210 nan 0.000 0.462 65 L N 6.554 128.025 121.223 0.413 0.000 2.346 65 L HA 0.927 5.267 4.340 0.000 0.000 0.276 65 L C -0.853 176.147 176.870 0.216 0.000 1.006 65 L CA -0.079 54.991 54.840 0.383 0.000 0.817 65 L CB 1.636 43.880 42.059 0.308 0.000 1.272 65 L HN 0.654 nan 8.230 nan 0.000 0.421 66 A N 3.337 126.235 122.820 0.129 0.000 2.318 66 A HA 0.777 5.097 4.320 0.000 0.000 0.317 66 A C -1.348 176.240 177.584 0.006 0.000 1.159 66 A CA -0.298 51.745 52.037 0.011 0.000 0.799 66 A CB 0.359 19.336 19.000 -0.039 0.000 1.194 66 A HN 1.010 nan 8.150 nan 0.000 0.479 67 H N -1.052 117.960 119.070 -0.095 0.000 3.012 67 H HA 0.873 5.429 4.556 0.000 0.000 0.367 67 H C -0.764 174.494 175.328 -0.117 0.000 1.211 67 H CA -0.275 55.685 56.048 -0.146 0.000 1.139 67 H CB 1.802 31.483 29.762 -0.135 0.000 1.838 67 H HN 0.579 nan 8.280 nan 0.000 0.550 68 T N 0.474 114.996 114.554 -0.053 0.000 2.889 68 T HA 0.273 4.623 4.350 0.000 0.000 0.315 68 T C -1.201 173.516 174.700 0.028 0.000 1.291 68 T CA -0.823 61.244 62.100 -0.055 0.000 1.028 68 T CB 1.540 70.348 68.868 -0.099 0.000 1.235 68 T HN 0.766 nan 8.240 nan 0.000 0.491 69 E N 1.754 121.999 120.200 0.076 0.000 2.366 69 E HA 0.574 4.924 4.350 0.000 0.000 0.266 69 E C -0.790 175.938 176.600 0.213 0.000 1.051 69 E CA -0.319 56.161 56.400 0.133 0.000 0.884 69 E CB 0.698 30.448 29.700 0.084 0.000 1.006 69 E HN 0.465 nan 8.360 nan 0.000 0.417 70 F N -1.628 118.257 119.950 -0.107 0.000 2.703 70 F HA 0.390 4.917 4.527 0.000 0.000 0.308 70 F C -1.365 174.381 175.800 -0.090 0.000 1.126 70 F CA -0.992 56.936 58.000 -0.120 0.000 0.959 70 F CB 1.219 40.040 39.000 -0.299 0.000 1.297 70 F HN 0.107 nan 8.300 nan 0.000 0.441 71 T N 4.817 119.246 114.554 -0.209 0.000 2.977 71 T HA 0.435 4.785 4.350 0.000 0.000 0.346 71 T C -2.748 171.857 174.700 -0.158 0.000 1.140 71 T CA -1.108 60.825 62.100 -0.280 0.000 1.040 71 T CB 0.948 69.764 68.868 -0.087 0.000 1.046 71 T HN 0.483 nan 8.240 nan 0.000 0.494 72 P HA 0.272 nan 4.420 nan 0.000 0.269 72 P C -0.337 177.056 177.300 0.154 0.000 1.215 72 P CA -0.148 63.034 63.100 0.137 0.000 0.780 72 P CB 0.765 32.613 31.700 0.246 0.000 0.898 73 T N 0.431 115.131 114.554 0.244 0.000 2.924 73 T HA 0.107 4.457 4.350 0.000 0.000 0.291 73 T C 1.161 175.958 174.700 0.162 0.000 1.045 73 T CA -0.440 61.752 62.100 0.154 0.000 1.015 73 T CB 1.605 70.551 68.868 0.130 0.000 1.103 73 T HN 0.496 nan 8.240 nan 0.000 0.496 74 E N 0.703 120.964 120.200 0.102 0.000 2.153 74 E HA -0.160 4.190 4.350 0.000 0.000 0.194 74 E C 1.599 178.247 176.600 0.081 0.000 0.988 74 E CA 1.743 58.192 56.400 0.083 0.000 0.811 74 E CB 0.087 29.816 29.700 0.048 0.000 0.746 74 E HN 0.755 nan 8.360 nan 0.000 0.466 75 T N -1.563 113.036 114.554 0.076 0.000 3.081 75 T HA 0.040 4.390 4.350 0.000 0.000 0.250 75 T C 0.323 175.059 174.700 0.060 0.000 1.100 75 T CA -0.308 61.825 62.100 0.054 0.000 1.038 75 T CB 0.053 68.940 68.868 0.032 0.000 0.962 75 T HN -0.082 nan 8.240 nan 0.000 0.516 76 D N 3.637 124.101 120.400 0.107 0.000 2.389 76 D HA 0.276 4.916 4.640 0.000 0.000 0.247 76 D C 0.339 176.690 176.300 0.085 0.000 1.128 76 D CA 0.396 54.426 54.000 0.050 0.000 0.884 76 D CB 1.492 42.352 40.800 0.101 0.000 1.194 76 D HN 0.507 nan 8.370 nan 0.000 0.441 77 T N -0.316 114.204 114.554 -0.056 0.000 2.829 77 T HA 0.581 4.931 4.350 0.000 0.000 0.280 77 T C -0.734 173.941 174.700 -0.041 0.000 0.999 77 T CA -0.733 61.423 62.100 0.092 0.000 0.983 77 T CB 0.712 69.628 68.868 0.079 0.000 0.968 77 T HN 0.161 nan 8.240 nan 0.000 0.446 78 Y N 1.007 121.505 120.300 0.330 0.000 2.509 78 Y HA 0.817 5.367 4.550 0.001 0.000 0.341 78 Y C 0.439 176.469 175.900 0.216 0.000 1.038 78 Y CA -0.743 57.474 58.100 0.194 0.000 1.089 78 Y CB 2.335 40.820 38.460 0.042 0.000 1.241 78 Y HN 1.203 nan 8.280 nan 0.000 0.468 79 A N 0.260 123.189 122.820 0.182 0.000 2.581 79 A HA 0.723 5.043 4.320 0.000 0.000 0.290 79 A C -1.928 175.611 177.584 -0.074 0.000 1.119 79 A CA -0.733 51.305 52.037 0.002 0.000 0.670 79 A CB 1.209 20.051 19.000 -0.263 0.000 1.280 79 A HN 0.832 nan 8.150 nan 0.000 0.425 80 c N 0.395 118.912 118.600 -0.138 0.000 2.535 80 c HA 0.844 5.414 4.570 0.000 0.000 0.319 80 c C -0.344 173.657 174.090 -0.148 0.000 1.171 80 c CA -0.444 55.812 56.329 -0.121 0.000 1.394 80 c CB 0.700 43.150 42.510 -0.099 0.000 1.990 80 c HN 0.975 nan 8.230 nan 0.000 0.466 81 R N 4.649 125.071 120.500 -0.129 0.000 2.437 81 R HA 0.824 5.164 4.340 0.000 0.000 0.310 81 R C -1.736 174.493 176.300 -0.118 0.000 0.955 81 R CA -0.332 55.692 56.100 -0.126 0.000 0.851 81 R CB 1.488 31.722 30.300 -0.110 0.000 1.161 81 R HN 0.630 nan 8.270 nan 0.000 0.446 82 V N 4.265 124.107 119.914 -0.121 0.000 2.604 82 V HA 0.419 4.540 4.120 0.000 0.000 0.305 82 V C -0.574 175.454 176.094 -0.110 0.000 1.043 82 V CA -0.887 61.329 62.300 -0.139 0.000 0.888 82 V CB 2.001 33.715 31.823 -0.182 0.000 0.995 82 V HN 0.733 nan 8.190 nan 0.000 0.429 83 K N 3.637 123.969 120.400 -0.114 0.000 2.394 83 K HA 0.546 4.866 4.320 0.000 0.000 0.260 83 K C -1.011 175.553 176.600 -0.059 0.000 0.967 83 K CA -0.554 55.687 56.287 -0.077 0.000 0.855 83 K CB 0.952 33.405 32.500 -0.079 0.000 1.101 83 K HN 0.827 nan 8.250 nan 0.000 0.433 84 H N 2.082 121.071 119.070 -0.135 0.000 2.930 84 H HA 0.110 4.666 4.556 0.000 0.000 0.371 84 H C -0.180 175.124 175.328 -0.040 0.000 1.169 84 H CA -0.510 55.464 56.048 -0.123 0.000 1.157 84 H CB 1.998 31.660 29.762 -0.167 0.000 1.789 84 H HN 0.635 nan 8.280 nan 0.000 0.547 85 D N 1.786 121.873 120.400 -0.522 0.000 2.203 85 D HA -0.176 4.464 4.640 0.000 0.000 0.199 85 D C 1.854 178.080 176.300 -0.123 0.000 0.997 85 D CA 1.969 55.796 54.000 -0.288 0.000 0.863 85 D CB 0.050 40.663 40.800 -0.311 0.000 0.928 85 D HN 0.597 nan 8.370 nan 0.000 0.458 86 S N -0.827 114.868 115.700 -0.009 0.000 2.507 86 S HA -0.061 4.409 4.470 0.000 0.000 0.235 86 S C 0.996 175.660 174.600 0.106 0.000 0.988 86 S CA 0.260 58.557 58.200 0.161 0.000 0.944 86 S CB -0.106 63.313 63.200 0.365 0.000 0.762 86 S HN 0.148 nan 8.310 nan 0.000 0.526 87 M N 0.026 119.673 119.600 0.077 0.000 2.535 87 M HA 0.678 5.158 4.480 0.000 0.000 0.314 87 M C 1.087 177.396 176.300 0.015 0.000 1.153 87 M CA -0.423 54.903 55.300 0.042 0.000 0.924 87 M CB 1.945 34.567 32.600 0.038 0.000 1.710 87 M HN 0.014 nan 8.290 nan 0.000 0.451 88 A N 1.608 124.434 122.820 0.011 0.000 1.835 88 A HA -0.000 4.320 4.320 0.000 0.000 0.215 88 A C 0.623 178.206 177.584 -0.002 0.000 1.199 88 A CA 1.436 53.475 52.037 0.004 0.000 0.615 88 A CB -0.161 18.842 19.000 0.005 0.000 0.838 88 A HN 0.853 nan 8.150 nan 0.000 0.444 89 E N -0.718 119.481 120.200 -0.002 0.000 2.235 89 E HA 0.487 4.837 4.350 0.000 0.000 0.265 89 E C -2.699 173.892 176.600 -0.015 0.000 0.940 89 E CA -2.346 54.049 56.400 -0.008 0.000 0.819 89 E CB 1.047 30.744 29.700 -0.005 0.000 1.206 89 E HN 0.144 nan 8.360 nan 0.000 0.409 90 P HA 0.019 nan 4.420 nan 0.000 0.268 90 P C -1.128 176.146 177.300 -0.044 0.000 1.205 90 P CA -0.002 63.074 63.100 -0.039 0.000 0.771 90 P CB 0.456 32.128 31.700 -0.047 0.000 0.858 91 K N 1.660 122.025 120.400 -0.057 0.000 2.185 91 K HA 0.404 4.724 4.320 0.000 0.000 0.269 91 K C -0.877 175.665 176.600 -0.098 0.000 0.987 91 K CA -0.315 55.935 56.287 -0.062 0.000 0.865 91 K CB 0.710 33.179 32.500 -0.052 0.000 1.090 91 K HN 0.348 nan 8.250 nan 0.000 0.450 92 T N 2.937 117.418 114.554 -0.122 0.000 2.779 92 T HA 0.324 4.675 4.350 0.000 0.000 0.280 92 T C -0.855 173.684 174.700 -0.268 0.000 0.987 92 T CA -0.577 61.387 62.100 -0.227 0.000 0.966 92 T CB 1.364 70.048 68.868 -0.306 0.000 0.933 92 T HN 0.267 nan 8.240 nan 0.000 0.442 93 V N 4.210 123.974 119.914 -0.250 0.000 2.495 93 V HA 0.441 4.561 4.120 0.000 0.000 0.298 93 V C -0.950 175.033 176.094 -0.185 0.000 1.031 93 V CA -0.963 61.253 62.300 -0.141 0.000 0.871 93 V CB 1.050 32.860 31.823 -0.022 0.000 0.988 93 V HN 0.780 nan 8.190 nan 0.000 0.432 94 Y N 2.010 122.367 120.300 0.095 0.000 2.335 94 Y HA 0.355 4.904 4.550 -0.000 0.000 0.323 94 Y C -0.010 176.024 175.900 0.222 0.000 1.224 94 Y CA -0.295 57.889 58.100 0.140 0.000 1.241 94 Y CB 0.884 39.406 38.460 0.103 0.000 1.235 94 Y HN 0.737 nan 8.280 nan 0.000 0.492 95 W N 4.273 125.715 121.300 0.237 0.000 2.356 95 W HA 0.199 4.859 4.660 -0.000 0.000 0.311 95 W C -0.708 175.917 176.519 0.178 0.000 1.328 95 W CA -1.032 56.411 57.345 0.164 0.000 1.251 95 W CB 0.395 29.938 29.460 0.139 0.000 1.280 95 W HN 0.385 nan 8.180 nan 0.000 0.524 96 D N 5.705 126.063 120.400 -0.071 0.000 2.473 96 D HA 0.191 4.831 4.640 0.000 0.000 0.226 96 D C 1.183 177.192 176.300 -0.486 0.000 1.089 96 D CA -0.246 53.620 54.000 -0.222 0.000 0.883 96 D CB 0.648 41.432 40.800 -0.026 0.000 1.029 96 D HN 0.544 nan 8.370 nan 0.000 0.517 97 R N 1.565 121.585 120.500 -0.799 0.000 2.159 97 R HA -0.087 4.253 4.340 0.000 0.000 0.237 97 R C 0.404 176.544 176.300 -0.267 0.000 1.131 97 R CA 1.223 56.885 56.100 -0.731 0.000 0.982 97 R CB 0.247 30.150 30.300 -0.662 0.000 0.868 97 R HN 0.412 nan 8.270 nan 0.000 0.453 98 D N -0.395 119.894 120.400 -0.185 0.000 2.402 98 D HA 0.026 4.666 4.640 0.000 0.000 0.216 98 D C 0.647 176.923 176.300 -0.041 0.000 1.128 98 D CA -0.065 53.885 54.000 -0.084 0.000 0.833 98 D CB 0.209 40.965 40.800 -0.072 0.000 0.971 98 D HN 0.208 nan 8.370 nan 0.000 0.503 99 M N 0.000 119.581 119.600 -0.032 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.306 55.300 0.010 0.000 0.988 99 M CB 0.000 32.627 32.600 0.045 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411