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 2i45_1_G DATA FIRST_RESID 4 DATA SEQUENCE ETINLKQHLA AIKEYWQPEI INRHGFQFHL VKLLGDYGWH THGYSDKVLF DATA SEQUENCE AVEGDXAVDF ADGGSXTIRE GEXAVVPKSV SHRPRSENGC SLVLIELS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.567 176.600 -0.055 0.000 1.382 4 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 4 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 5 T N -0.033 114.483 114.554 -0.063 0.000 2.918 5 T HA 0.749 5.098 4.350 -0.001 0.000 0.283 5 T C 0.400 175.026 174.700 -0.125 0.000 1.001 5 T CA -0.678 61.360 62.100 -0.103 0.000 1.041 5 T CB 0.512 69.331 68.868 -0.082 0.000 1.028 5 T HN 0.367 nan 8.240 nan 0.000 0.511 6 I N 2.686 123.128 120.570 -0.214 0.000 2.354 6 I HA 0.262 4.431 4.170 -0.001 0.000 0.286 6 I C 0.363 176.364 176.117 -0.193 0.000 1.007 6 I CA -0.727 60.405 61.300 -0.279 0.000 1.167 6 I CB 1.153 38.822 38.000 -0.552 0.000 1.320 6 I HN 0.684 nan 8.210 nan 0.000 0.458 7 N N 7.003 125.689 118.700 -0.024 0.000 2.555 7 N HA 0.056 4.795 4.740 -0.001 0.000 0.244 7 N C 0.961 176.500 175.510 0.049 0.000 1.114 7 N CA -0.368 52.685 53.050 0.005 0.000 0.963 7 N CB 0.829 39.332 38.487 0.027 0.000 1.276 7 N HN 0.503 nan 8.380 nan 0.000 0.510 8 L N 4.070 125.255 121.223 -0.063 0.000 2.030 8 L HA -0.274 4.066 4.340 -0.001 0.000 0.222 8 L C 2.428 179.297 176.870 -0.001 0.000 1.082 8 L CA 1.854 56.659 54.840 -0.059 0.000 0.785 8 L CB -1.062 40.939 42.059 -0.096 0.000 0.895 8 L HN 0.593 nan 8.230 nan 0.000 0.439 9 K N -0.937 119.456 120.400 -0.010 0.000 2.032 9 K HA -0.216 4.104 4.320 -0.001 0.000 0.209 9 K C 2.090 178.688 176.600 -0.003 0.000 1.048 9 K CA 1.561 57.842 56.287 -0.010 0.000 0.927 9 K CB -0.106 32.384 32.500 -0.017 0.000 0.712 9 K HN 0.397 nan 8.250 nan 0.000 0.441 10 Q N -0.300 119.503 119.800 0.005 0.000 1.975 10 Q HA -0.207 4.133 4.340 -0.001 0.000 0.205 10 Q C 2.254 178.232 176.000 -0.037 0.000 0.990 10 Q CA 1.837 57.626 55.803 -0.024 0.000 0.845 10 Q CB -0.319 28.395 28.738 -0.041 0.000 0.913 10 Q HN 0.558 nan 8.270 nan 0.000 0.420 11 H N -0.354 118.673 119.070 -0.072 0.000 2.426 11 H HA -0.138 4.417 4.556 -0.001 0.000 0.298 11 H C 1.974 177.257 175.328 -0.075 0.000 1.107 11 H CA 0.978 56.981 56.048 -0.074 0.000 1.298 11 H CB 0.258 29.970 29.762 -0.083 0.000 1.377 11 H HN 0.141 nan 8.280 nan 0.000 0.519 12 L N 0.302 121.561 121.223 0.061 0.000 2.179 12 L HA 0.039 4.378 4.340 -0.001 0.000 0.208 12 L C 2.644 179.487 176.870 -0.045 0.000 1.096 12 L CA 1.222 56.057 54.840 -0.009 0.000 0.779 12 L CB -1.005 41.042 42.059 -0.020 0.000 0.922 12 L HN 0.120 nan 8.230 nan 0.000 0.443 13 A N -0.776 122.020 122.820 -0.041 0.000 2.015 13 A HA -0.024 4.296 4.320 -0.001 0.000 0.219 13 A C 2.215 179.761 177.584 -0.063 0.000 1.163 13 A CA 1.268 53.274 52.037 -0.052 0.000 0.646 13 A CB -0.593 18.380 19.000 -0.045 0.000 0.806 13 A HN 0.340 nan 8.150 nan 0.000 0.448 14 A N -0.799 121.978 122.820 -0.071 0.000 2.235 14 A HA 0.382 4.702 4.320 -0.001 0.000 0.208 14 A C 0.632 178.174 177.584 -0.071 0.000 1.172 14 A CA 0.148 52.139 52.037 -0.077 0.000 0.786 14 A CB -0.410 18.526 19.000 -0.107 0.000 0.804 14 A HN 0.420 nan 8.150 nan 0.000 0.479 15 I N -0.107 120.415 120.570 -0.081 0.000 2.354 15 I HA 0.249 4.419 4.170 -0.001 0.000 0.286 15 I C 0.458 176.492 176.117 -0.139 0.000 1.007 15 I CA -0.579 60.660 61.300 -0.100 0.000 1.167 15 I CB 1.761 39.696 38.000 -0.109 0.000 1.320 15 I HN -0.103 nan 8.210 nan 0.000 0.458 16 K N 3.442 123.776 120.400 -0.110 0.000 2.352 16 K HA 0.203 4.522 4.320 -0.001 0.000 0.194 16 K C 0.361 176.894 176.600 -0.113 0.000 1.038 16 K CA 0.433 56.658 56.287 -0.103 0.000 1.023 16 K CB 0.332 32.809 32.500 -0.039 0.000 0.840 16 K HN 0.464 nan 8.250 nan 0.000 0.519 17 E N 0.105 120.244 120.200 -0.102 0.000 2.248 17 E HA 0.193 4.543 4.350 -0.001 0.000 0.272 17 E C -0.429 176.090 176.600 -0.135 0.000 1.008 17 E CA -0.634 55.759 56.400 -0.012 0.000 0.856 17 E CB 0.629 30.351 29.700 0.036 0.000 1.120 17 E HN -0.061 nan 8.360 nan 0.000 0.397 18 Y N -0.833 119.511 120.300 0.072 0.000 2.376 18 Y HA 0.131 4.680 4.550 -0.001 0.000 0.325 18 Y C 0.106 176.090 175.900 0.141 0.000 1.199 18 Y CA -0.286 57.838 58.100 0.040 0.000 1.206 18 Y CB 0.845 39.398 38.460 0.155 0.000 1.229 18 Y HN 0.585 nan 8.280 nan 0.000 0.480 19 W N 0.900 122.235 121.300 0.057 0.000 4.849 19 W HA -0.221 4.439 4.660 -0.001 0.000 0.358 19 W C -0.619 175.823 176.519 -0.129 0.000 1.331 19 W CA 0.044 57.302 57.345 -0.144 0.000 0.844 19 W CB -1.430 27.750 29.460 -0.467 0.000 2.434 19 W HN 0.342 nan 8.180 nan 0.000 1.458 20 Q N -0.166 119.671 119.800 0.061 0.000 2.454 20 Q HA 0.333 4.672 4.340 -0.001 0.000 0.255 20 Q C -2.028 173.965 176.000 -0.011 0.000 1.034 20 Q CA -1.615 54.209 55.803 0.036 0.000 0.736 20 Q CB 1.398 30.151 28.738 0.024 0.000 1.210 20 Q HN -0.093 nan 8.270 nan 0.000 0.500 21 P HA 0.116 nan 4.420 nan 0.000 0.274 21 P C -0.440 176.820 177.300 -0.067 0.000 1.231 21 P CA -0.326 62.752 63.100 -0.037 0.000 0.790 21 P CB 1.022 32.699 31.700 -0.037 0.000 0.951 22 E N 1.959 122.120 120.200 -0.066 0.000 2.167 22 E HA 0.318 4.668 4.350 -0.001 0.000 0.284 22 E C -0.806 175.719 176.600 -0.125 0.000 1.016 22 E CA -0.511 55.851 56.400 -0.064 0.000 0.817 22 E CB 0.225 29.921 29.700 -0.006 0.000 1.080 22 E HN 0.331 nan 8.360 nan 0.000 0.397 23 I N 5.914 126.390 120.570 -0.157 0.000 2.336 23 I HA 0.323 4.492 4.170 -0.001 0.000 0.292 23 I C -0.234 175.846 176.117 -0.061 0.000 0.991 23 I CA -0.493 60.690 61.300 -0.195 0.000 1.227 23 I CB 1.207 39.043 38.000 -0.274 0.000 1.366 23 I HN 0.465 nan 8.210 nan 0.000 0.466 24 I N 6.066 126.641 120.570 0.009 0.000 2.436 24 I HA 0.309 4.478 4.170 -0.001 0.000 0.289 24 I C -0.687 175.514 176.117 0.141 0.000 1.010 24 I CA -0.446 60.881 61.300 0.045 0.000 1.098 24 I CB 1.697 39.689 38.000 -0.015 0.000 1.266 24 I HN 0.560 nan 8.210 nan 0.000 0.434 25 N N 5.874 124.627 118.700 0.089 0.000 2.408 25 N HA 0.535 5.275 4.740 -0.001 0.000 0.280 25 N C -0.877 174.699 175.510 0.110 0.000 1.002 25 N CA -0.847 52.272 53.050 0.114 0.000 0.907 25 N CB 1.376 39.886 38.487 0.037 0.000 1.161 25 N HN 0.395 nan 8.380 nan 0.000 0.488 26 R N 1.870 122.507 120.500 0.227 0.000 2.422 26 R HA 0.273 4.612 4.340 -0.001 0.000 0.307 26 R C -0.370 176.098 176.300 0.279 0.000 1.004 26 R CA -0.456 55.765 56.100 0.201 0.000 0.882 26 R CB 0.397 30.862 30.300 0.275 0.000 1.164 26 R HN 0.839 nan 8.270 nan 0.000 0.489 27 H N 0.989 120.119 119.070 0.100 0.000 1.452 27 H HA -0.282 4.273 4.556 -0.001 0.000 0.090 27 H C 1.469 176.778 175.328 -0.031 0.000 1.001 27 H CA 1.915 57.989 56.048 0.042 0.000 1.901 27 H CB -0.839 28.963 29.762 0.067 0.000 2.257 27 H HN 0.779 nan 8.280 nan 0.000 0.961 28 G N -0.011 108.780 108.800 -0.015 0.000 2.848 28 G HA2 0.243 4.203 3.960 -0.001 0.000 0.208 28 G HA3 0.243 4.203 3.960 -0.001 0.000 0.208 28 G C -0.445 174.146 174.900 -0.515 0.000 1.152 28 G CA 0.243 45.154 45.100 -0.314 0.000 0.789 28 G HN 0.165 nan 8.290 nan 0.000 0.531 29 F N -0.703 119.256 119.950 0.015 0.000 2.458 29 F HA 0.535 5.061 4.527 -0.001 0.000 0.330 29 F C 0.260 176.015 175.800 -0.075 0.000 1.082 29 F CA -1.169 56.769 58.000 -0.105 0.000 0.995 29 F CB 2.024 40.913 39.000 -0.186 0.000 1.170 29 F HN -0.098 nan 8.300 nan 0.000 0.478 30 Q N 2.869 122.684 119.800 0.025 0.000 2.325 30 Q HA 0.490 4.829 4.340 -0.001 0.000 0.270 30 Q C -1.986 174.003 176.000 -0.017 0.000 1.020 30 Q CA -0.455 55.395 55.803 0.078 0.000 0.785 30 Q CB 1.233 30.010 28.738 0.065 0.000 1.259 30 Q HN 0.611 nan 8.270 nan 0.000 0.452 31 F N 2.109 122.134 119.950 0.124 0.000 2.450 31 F HA 0.453 4.980 4.527 -0.001 0.000 0.332 31 F C 0.206 176.083 175.800 0.128 0.000 1.093 31 F CA -0.537 57.519 58.000 0.094 0.000 1.003 31 F CB 1.516 40.501 39.000 -0.025 0.000 1.151 31 F HN 0.471 nan 8.300 nan 0.000 0.474 32 H N 3.926 123.059 119.070 0.105 0.000 2.658 32 H HA 0.438 4.994 4.556 -0.001 0.000 0.337 32 H C -1.398 173.943 175.328 0.021 0.000 1.009 32 H CA -0.903 55.166 56.048 0.035 0.000 1.231 32 H CB 1.985 31.740 29.762 -0.012 0.000 1.508 32 H HN 0.335 nan 8.280 nan 0.000 0.517 33 L N 4.903 126.166 121.223 0.066 0.000 2.295 33 L HA 0.309 4.649 4.340 -0.001 0.000 0.281 33 L C -0.120 176.736 176.870 -0.024 0.000 1.018 33 L CA -0.646 54.205 54.840 0.018 0.000 0.841 33 L CB 1.140 43.193 42.059 -0.011 0.000 1.218 33 L HN 0.276 nan 8.230 nan 0.000 0.424 34 V N 0.204 120.087 119.914 -0.051 0.000 2.960 34 V HA 0.664 4.783 4.120 -0.001 0.000 0.315 34 V C -0.281 175.694 176.094 -0.198 0.000 1.087 34 V CA -1.163 61.062 62.300 -0.126 0.000 0.982 34 V CB 2.130 33.862 31.823 -0.153 0.000 1.039 34 V HN 0.539 nan 8.190 nan 0.000 0.437 35 K N 1.964 122.183 120.400 -0.301 0.000 2.274 35 K HA 0.691 5.010 4.320 -0.001 0.000 0.262 35 K C -1.739 174.632 176.600 -0.382 0.000 0.961 35 K CA -0.691 55.386 56.287 -0.350 0.000 0.833 35 K CB 1.908 34.036 32.500 -0.620 0.000 1.102 35 K HN 0.326 nan 8.250 nan 0.000 0.436 36 L N 3.527 124.524 121.223 -0.377 0.000 2.317 36 L HA 0.533 4.872 4.340 -0.001 0.000 0.281 36 L C -0.789 175.967 176.870 -0.189 0.000 1.024 36 L CA -0.644 53.749 54.840 -0.745 0.000 0.810 36 L CB 1.192 42.837 42.059 -0.690 0.000 1.240 36 L HN 0.490 nan 8.230 nan 0.000 0.427 37 L N 1.699 122.872 121.223 -0.083 0.000 2.465 37 L HA 0.870 5.210 4.340 -0.001 0.000 0.257 37 L C 0.544 177.646 176.870 0.387 0.000 0.988 37 L CA 0.533 55.398 54.840 0.041 0.000 0.827 37 L CB 1.738 43.550 42.059 -0.411 0.000 1.397 37 L HN 0.714 nan 8.230 nan 0.000 0.410 38 G N 2.483 111.410 108.800 0.212 0.000 2.627 38 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.312 38 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.312 38 G C -0.416 174.695 174.900 0.352 0.000 1.299 38 G CA 0.755 45.980 45.100 0.208 0.000 0.989 38 G HN 1.308 nan 8.290 nan 0.000 0.547 39 D N -3.039 117.479 120.400 0.197 0.000 2.759 39 D HA 0.475 5.115 4.640 -0.001 0.000 0.321 39 D C -1.056 175.071 176.300 -0.287 0.000 1.267 39 D CA -0.617 53.436 54.000 0.088 0.000 0.933 39 D CB 1.423 42.259 40.800 0.059 0.000 1.431 39 D HN 0.683 nan 8.370 nan 0.000 0.504 40 Y N -0.201 119.783 120.300 -0.526 0.000 2.990 40 Y HA 0.395 4.944 4.550 -0.001 0.000 0.240 40 Y C 0.338 176.055 175.900 -0.305 0.000 1.060 40 Y CA 0.826 58.577 58.100 -0.582 0.000 1.167 40 Y CB 0.718 38.520 38.460 -1.097 0.000 1.242 40 Y HN 1.053 nan 8.280 nan 0.000 0.650 41 G N 0.221 108.948 108.800 -0.123 0.000 2.796 41 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.571 41 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.571 41 G C -0.727 174.022 174.900 -0.250 0.000 1.370 41 G CA -0.651 44.392 45.100 -0.094 0.000 0.856 41 G HN 0.181 nan 8.290 nan 0.000 0.538 42 W N -0.047 121.039 121.300 -0.356 0.000 2.215 42 W HA 0.706 5.365 4.660 -0.000 0.000 0.342 42 W C 0.656 176.768 176.519 -0.677 0.000 1.237 42 W CA 0.198 57.328 57.345 -0.357 0.000 1.283 42 W CB 0.792 30.137 29.460 -0.192 0.000 1.131 42 W HN 0.718 nan 8.180 nan 0.000 0.606 43 H N -0.414 118.500 119.070 -0.259 0.000 2.717 43 H HA 0.340 4.895 4.556 -0.001 0.000 0.366 43 H C 0.255 175.349 175.328 -0.389 0.000 1.132 43 H CA -0.642 55.134 56.048 -0.453 0.000 1.180 43 H CB 2.296 31.614 29.762 -0.740 0.000 1.678 43 H HN 0.344 nan 8.280 nan 0.000 0.537 44 T N 0.518 114.971 114.554 -0.168 0.000 3.058 44 T HA 0.010 4.359 4.350 -0.001 0.000 0.278 44 T C -0.121 174.649 174.700 0.117 0.000 0.974 44 T CA -0.407 61.716 62.100 0.039 0.000 0.893 44 T CB -0.248 68.672 68.868 0.087 0.000 1.138 44 T HN 0.765 nan 8.240 nan 0.000 0.529 45 H N 0.268 119.465 119.070 0.211 0.000 3.221 45 H HA 0.195 4.751 4.556 -0.001 0.000 0.272 45 H C 0.439 175.877 175.328 0.182 0.000 0.865 45 H CA 0.485 56.643 56.048 0.184 0.000 1.419 45 H CB -0.087 29.780 29.762 0.175 0.000 1.377 45 H HN 0.315 nan 8.280 nan 0.000 0.535 46 G N 3.533 112.509 108.800 0.292 0.000 4.412 46 G HA2 0.093 4.052 3.960 -0.001 0.000 0.262 46 G HA3 0.093 4.052 3.960 -0.001 0.000 0.262 46 G C -0.117 174.888 174.900 0.175 0.000 1.142 46 G CA -0.529 44.702 45.100 0.218 0.000 0.783 46 G HN 0.774 nan 8.290 nan 0.000 0.533 47 Y N 1.248 121.600 120.300 0.086 0.000 2.206 47 Y HA 0.348 4.897 4.550 -0.001 0.000 0.292 47 Y C 1.621 177.540 175.900 0.032 0.000 1.123 47 Y CA 1.553 59.682 58.100 0.049 0.000 1.142 47 Y CB 0.584 39.066 38.460 0.037 0.000 1.006 47 Y HN 0.468 nan 8.280 nan 0.000 0.518 48 S N -0.477 115.367 115.700 0.240 0.000 2.588 48 S HA 0.337 4.807 4.470 -0.001 0.000 0.275 48 S C -1.071 173.577 174.600 0.080 0.000 1.130 48 S CA -1.077 57.201 58.200 0.129 0.000 0.855 48 S CB 0.843 64.078 63.200 0.060 0.000 1.116 48 S HN 0.091 nan 8.310 nan 0.000 0.472 49 D N 1.145 121.578 120.400 0.056 0.000 2.362 49 D HA 0.334 4.974 4.640 -0.001 0.000 0.238 49 D C -0.343 175.958 176.300 0.002 0.000 1.212 49 D CA 0.552 54.571 54.000 0.031 0.000 0.902 49 D CB 0.477 41.291 40.800 0.023 0.000 1.180 49 D HN 0.463 nan 8.370 nan 0.000 0.445 50 K N -0.189 120.198 120.400 -0.022 0.000 2.385 50 K HA 0.528 4.848 4.320 -0.001 0.000 0.248 50 K C -0.964 175.606 176.600 -0.049 0.000 0.955 50 K CA -0.887 55.366 56.287 -0.057 0.000 0.816 50 K CB 2.319 34.764 32.500 -0.092 0.000 1.250 50 K HN 0.115 nan 8.250 nan 0.000 0.434 51 V N 1.921 121.809 119.914 -0.042 0.000 2.732 51 V HA 0.535 4.654 4.120 -0.001 0.000 0.310 51 V C -0.479 175.592 176.094 -0.038 0.000 1.053 51 V CA -1.030 61.237 62.300 -0.054 0.000 0.957 51 V CB 1.326 33.154 31.823 0.008 0.000 1.018 51 V HN 0.549 nan 8.190 nan 0.000 0.452 52 L N 3.345 124.488 121.223 -0.134 0.000 2.372 52 L HA 0.564 4.904 4.340 -0.001 0.000 0.274 52 L C -1.428 175.347 176.870 -0.158 0.000 0.988 52 L CA -0.092 54.708 54.840 -0.066 0.000 0.833 52 L CB 1.792 43.807 42.059 -0.072 0.000 1.236 52 L HN 0.538 nan 8.230 nan 0.000 0.410 53 F N 2.129 122.059 119.950 -0.033 0.000 2.388 53 F HA 0.495 5.021 4.527 -0.001 0.000 0.358 53 F C 0.720 176.503 175.800 -0.028 0.000 1.122 53 F CA -0.664 57.320 58.000 -0.026 0.000 1.056 53 F CB 1.751 40.740 39.000 -0.018 0.000 1.155 53 F HN 0.484 nan 8.300 nan 0.000 0.461 54 A N 3.769 126.654 122.820 0.108 0.000 2.376 54 A HA 0.415 4.734 4.320 -0.001 0.000 0.298 54 A C 0.716 178.350 177.584 0.084 0.000 1.271 54 A CA -0.322 51.750 52.037 0.057 0.000 0.926 54 A CB 0.069 19.078 19.000 0.014 0.000 1.141 54 A HN 0.733 nan 8.150 nan 0.000 0.539 55 V N 2.129 122.086 119.914 0.071 0.000 2.951 55 V HA 0.068 4.187 4.120 -0.001 0.000 0.255 55 V C 0.905 177.014 176.094 0.025 0.000 1.088 55 V CA 1.642 63.974 62.300 0.053 0.000 1.109 55 V CB -0.676 31.163 31.823 0.026 0.000 0.724 55 V HN 0.896 nan 8.190 nan 0.000 0.471 56 E N -0.971 119.237 120.200 0.014 0.000 2.321 56 E HA 0.480 4.829 4.350 -0.001 0.000 0.281 56 E C 0.133 176.738 176.600 0.008 0.000 0.910 56 E CA 0.238 56.643 56.400 0.008 0.000 0.770 56 E CB 1.785 31.485 29.700 0.000 0.000 1.225 56 E HN 0.279 nan 8.360 nan 0.000 0.417 57 G N 3.423 112.230 108.800 0.011 0.000 2.682 57 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.256 57 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.256 57 G C -0.621 174.283 174.900 0.008 0.000 1.333 57 G CA 0.247 45.354 45.100 0.012 0.000 0.904 57 G HN 0.634 nan 8.290 nan 0.000 0.569 61 V N 2.157 122.032 119.914 -0.065 0.000 2.524 61 V HA 0.393 4.512 4.120 -0.001 0.000 0.297 61 V C -1.290 174.636 176.094 -0.278 0.000 1.035 61 V CA -0.813 61.366 62.300 -0.202 0.000 0.867 61 V CB 1.747 33.420 31.823 -0.250 0.000 1.004 61 V HN 0.845 nan 8.190 nan 0.000 0.426 62 D N 3.968 124.162 120.400 -0.345 0.000 2.302 62 D HA 0.502 5.141 4.640 -0.001 0.000 0.248 62 D C -0.453 175.582 176.300 -0.443 0.000 1.094 62 D CA 0.352 54.213 54.000 -0.231 0.000 0.897 62 D CB 1.496 42.189 40.800 -0.179 0.000 1.200 62 D HN 0.279 nan 8.370 nan 0.000 0.429 63 F N -0.389 119.673 119.950 0.186 0.000 2.557 63 F HA 0.425 4.952 4.527 -0.001 0.000 0.336 63 F C 1.475 177.578 175.800 0.506 0.000 1.058 63 F CA -1.163 57.054 58.000 0.363 0.000 0.988 63 F CB 1.017 40.145 39.000 0.213 0.000 1.275 63 F HN 0.333 nan 8.300 nan 0.000 0.488 64 A N 0.070 123.271 122.820 0.636 0.000 2.121 64 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 64 A C 1.382 179.073 177.584 0.179 0.000 1.154 64 A CA 1.639 53.827 52.037 0.252 0.000 0.679 64 A CB -0.899 18.174 19.000 0.121 0.000 0.795 64 A HN 0.737 nan 8.150 nan 0.000 0.458 65 D N -2.027 118.512 120.400 0.231 0.000 2.358 65 D HA 0.263 4.903 4.640 -0.001 0.000 0.224 65 D C 1.117 177.505 176.300 0.146 0.000 1.123 65 D CA 0.592 54.675 54.000 0.138 0.000 0.833 65 D CB -0.664 40.192 40.800 0.093 0.000 0.946 65 D HN 0.580 nan 8.370 nan 0.000 0.505 66 G N -0.166 108.758 108.800 0.207 0.000 2.189 66 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.267 66 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.267 66 G C 0.789 175.806 174.900 0.195 0.000 0.975 66 G CA 0.277 45.491 45.100 0.190 0.000 0.644 66 G HN 0.810 nan 8.290 nan 0.000 0.537 67 G N -0.569 108.363 108.800 0.220 0.000 2.647 67 G HA2 0.494 4.454 3.960 -0.001 0.000 0.234 67 G HA3 0.494 4.454 3.960 -0.001 0.000 0.234 67 G C 0.194 175.293 174.900 0.332 0.000 1.252 67 G CA 1.183 46.411 45.100 0.215 0.000 0.846 67 G HN 1.020 nan 8.290 nan 0.000 0.589 71 I N 2.665 123.233 120.570 -0.004 0.000 2.595 71 I HA 0.390 4.560 4.170 -0.001 0.000 0.275 71 I C 0.251 176.360 176.117 -0.012 0.000 1.092 71 I CA -0.700 60.588 61.300 -0.019 0.000 1.145 71 I CB 1.164 39.145 38.000 -0.032 0.000 1.276 71 I HN 0.284 nan 8.210 nan 0.000 0.497 72 R N 2.838 123.333 120.500 -0.009 0.000 2.641 72 R HA 0.108 4.447 4.340 -0.001 0.000 0.269 72 R C 0.398 176.700 176.300 0.002 0.000 1.074 72 R CA -0.192 55.907 56.100 -0.001 0.000 1.133 72 R CB 0.488 30.789 30.300 0.001 0.000 1.029 72 R HN 0.455 nan 8.270 nan 0.000 0.488 73 E N 1.037 121.243 120.200 0.009 0.000 3.131 73 E HA -0.184 4.166 4.350 -0.001 0.000 0.258 73 E C 0.412 177.026 176.600 0.022 0.000 0.901 73 E CA 1.415 57.826 56.400 0.018 0.000 0.964 73 E CB -0.074 29.636 29.700 0.016 0.000 0.903 73 E HN 0.786 nan 8.360 nan 0.000 0.537 74 G N 3.302 112.126 108.800 0.040 0.000 2.175 74 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.244 74 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.244 74 G C 0.065 174.990 174.900 0.043 0.000 0.982 74 G CA 0.323 45.455 45.100 0.054 0.000 0.641 74 G HN 0.581 nan 8.290 nan 0.000 0.527 78 V N 0.468 120.333 119.914 -0.083 0.000 2.769 78 V HA 0.862 4.981 4.120 -0.001 0.000 0.312 78 V C -1.153 174.931 176.094 -0.018 0.000 1.061 78 V CA -0.562 61.702 62.300 -0.061 0.000 0.931 78 V CB 1.792 33.583 31.823 -0.054 0.000 1.010 78 V HN 1.221 nan 8.190 nan 0.000 0.433 79 V N 7.816 127.711 119.914 -0.031 0.000 2.334 79 V HA 0.473 4.593 4.120 -0.001 0.000 0.281 79 V C -2.196 173.893 176.094 -0.009 0.000 1.016 79 V CA -1.723 60.559 62.300 -0.030 0.000 0.832 79 V CB 1.567 33.269 31.823 -0.202 0.000 0.999 79 V HN 0.919 nan 8.190 nan 0.000 0.439 80 P HA 0.074 nan 4.420 nan 0.000 0.266 80 P C -0.087 177.253 177.300 0.066 0.000 1.195 80 P CA -0.229 62.895 63.100 0.040 0.000 0.768 80 P CB 0.524 32.245 31.700 0.036 0.000 0.838 81 K N 1.276 121.721 120.400 0.075 0.000 2.339 81 K HA -0.012 4.307 4.320 -0.001 0.000 0.260 81 K C 0.285 176.959 176.600 0.123 0.000 0.989 81 K CA 0.134 56.489 56.287 0.113 0.000 0.888 81 K CB -0.484 32.077 32.500 0.102 0.000 0.983 81 K HN 0.361 nan 8.250 nan 0.000 0.515 82 S N -1.352 114.435 115.700 0.145 0.000 3.533 82 S HA -0.112 4.357 4.470 -0.001 0.000 0.347 82 S C -0.692 173.999 174.600 0.151 0.000 1.101 82 S CA 0.804 59.081 58.200 0.129 0.000 1.009 82 S CB -1.051 62.201 63.200 0.086 0.000 0.916 82 S HN 0.458 nan 8.310 nan 0.000 0.496 83 V N 1.589 121.630 119.914 0.210 0.000 2.482 83 V HA 0.488 4.607 4.120 -0.001 0.000 0.295 83 V C 0.397 176.728 176.094 0.396 0.000 1.026 83 V CA -0.471 61.990 62.300 0.268 0.000 0.856 83 V CB 1.883 33.867 31.823 0.268 0.000 1.001 83 V HN 0.439 nan 8.190 nan 0.000 0.424 84 S N 5.735 121.651 115.700 0.360 0.000 2.558 84 S HA 0.263 4.732 4.470 -0.001 0.000 0.287 84 S C -0.353 174.608 174.600 0.602 0.000 1.321 84 S CA 0.236 58.686 58.200 0.417 0.000 1.048 84 S CB -0.046 63.345 63.200 0.319 0.000 0.844 84 S HN 1.090 nan 8.310 nan 0.000 0.512 85 H N 1.611 120.851 119.070 0.284 0.000 3.005 85 H HA 0.372 4.927 4.556 -0.001 0.000 0.311 85 H C -1.244 173.684 175.328 -0.666 0.000 1.366 85 H CA -1.065 54.825 56.048 -0.263 0.000 1.210 85 H CB 0.615 30.100 29.762 -0.461 0.000 1.894 85 H HN 0.731 nan 8.280 nan 0.000 0.520 86 R N 2.136 121.934 120.500 -1.169 0.000 2.435 86 R HA 0.423 4.762 4.340 -0.001 0.000 0.308 86 R C -3.142 172.885 176.300 -0.455 0.000 0.975 86 R CA -1.650 53.839 56.100 -1.019 0.000 0.867 86 R CB 1.942 31.231 30.300 -1.685 0.000 1.171 86 R HN 0.345 nan 8.270 nan 0.000 0.470 87 P HA 0.310 nan 4.420 nan 0.000 0.284 87 P C -1.429 175.947 177.300 0.127 0.000 1.253 87 P CA -0.419 62.674 63.100 -0.012 0.000 0.800 87 P CB 1.266 32.985 31.700 0.032 0.000 0.961 88 R N 0.206 120.766 120.500 0.099 0.000 2.762 88 R HA 0.839 5.179 4.340 -0.001 0.000 0.271 88 R C -1.508 174.853 176.300 0.102 0.000 1.038 88 R CA -1.037 55.179 56.100 0.194 0.000 0.906 88 R CB 0.722 31.091 30.300 0.116 0.000 1.259 88 R HN 0.283 nan 8.270 nan 0.000 0.457 89 S N -0.477 115.294 115.700 0.119 0.000 2.614 89 S HA 0.108 4.578 4.470 -0.001 0.000 0.259 89 S C -0.142 174.493 174.600 0.059 0.000 1.118 89 S CA -0.575 57.660 58.200 0.058 0.000 1.065 89 S CB 1.624 64.833 63.200 0.015 0.000 1.121 89 S HN 0.803 nan 8.310 nan 0.000 0.458 90 E N 3.365 123.591 120.200 0.043 0.000 2.209 90 E HA -0.026 4.324 4.350 -0.001 0.000 0.196 90 E C 0.939 177.555 176.600 0.026 0.000 0.993 90 E CA 1.733 58.154 56.400 0.036 0.000 0.819 90 E CB 0.148 29.866 29.700 0.029 0.000 0.745 90 E HN 0.636 nan 8.360 nan 0.000 0.477 91 N N -1.366 117.349 118.700 0.024 0.000 2.082 91 N HA 0.203 4.942 4.740 -0.001 0.000 0.228 91 N C -0.815 174.713 175.510 0.030 0.000 1.341 91 N CA 0.694 53.757 53.050 0.021 0.000 0.873 91 N CB 1.687 40.188 38.487 0.022 0.000 1.137 91 N HN 0.131 nan 8.380 nan 0.000 0.505 92 G N 1.406 110.226 108.800 0.033 0.000 3.233 92 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.686 92 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.686 92 G C -0.993 173.937 174.900 0.050 0.000 1.153 92 G CA -0.571 44.572 45.100 0.073 0.000 0.853 92 G HN 0.246 nan 8.290 nan 0.000 0.582 93 C N 2.245 121.559 119.300 0.022 0.000 2.626 93 C HA 0.872 5.331 4.460 -0.001 0.000 0.310 93 C C 0.491 175.451 174.990 -0.050 0.000 1.191 93 C CA -0.137 58.871 59.018 -0.017 0.000 1.517 93 C CB 1.509 29.227 27.740 -0.038 0.000 2.102 93 C HN 1.246 nan 8.230 nan 0.000 0.479 94 S N 4.241 119.915 115.700 -0.043 0.000 2.404 94 S HA 0.530 5.000 4.470 -0.001 0.000 0.309 94 S C -0.578 173.998 174.600 -0.040 0.000 1.076 94 S CA -0.336 57.826 58.200 -0.063 0.000 1.095 94 S CB 0.740 63.912 63.200 -0.046 0.000 0.972 94 S HN 0.701 nan 8.310 nan 0.000 0.484 95 L N 5.243 126.432 121.223 -0.057 0.000 2.325 95 L HA 0.726 5.065 4.340 -0.001 0.000 0.278 95 L C -0.906 175.976 176.870 0.021 0.000 1.023 95 L CA -0.365 54.466 54.840 -0.015 0.000 0.811 95 L CB 1.336 43.364 42.059 -0.053 0.000 1.249 95 L HN 0.362 nan 8.230 nan 0.000 0.431 96 V N 5.922 125.886 119.914 0.083 0.000 2.459 96 V HA 0.507 4.626 4.120 -0.001 0.000 0.295 96 V C -0.228 175.958 176.094 0.154 0.000 1.029 96 V CA -0.512 61.854 62.300 0.109 0.000 0.874 96 V CB 1.543 33.413 31.823 0.078 0.000 0.985 96 V HN 0.706 nan 8.190 nan 0.000 0.438 97 L N 5.366 126.656 121.223 0.111 0.000 2.362 97 L HA 0.691 5.030 4.340 -0.001 0.000 0.271 97 L C -1.024 175.827 176.870 -0.030 0.000 1.002 97 L CA -0.360 54.495 54.840 0.026 0.000 0.818 97 L CB 1.957 43.963 42.059 -0.089 0.000 1.298 97 L HN 0.542 nan 8.230 nan 0.000 0.420 98 I N 3.271 123.783 120.570 -0.097 0.000 2.478 98 I HA 0.406 4.576 4.170 -0.001 0.000 0.287 98 I C -0.820 175.205 176.117 -0.154 0.000 1.042 98 I CA -0.412 60.741 61.300 -0.246 0.000 1.067 98 I CB 1.896 39.696 38.000 -0.334 0.000 1.233 98 I HN 0.593 nan 8.210 nan 0.000 0.431 99 E N 5.561 125.673 120.200 -0.147 0.000 2.416 99 E HA 0.538 4.888 4.350 -0.001 0.000 0.273 99 E C -1.365 175.205 176.600 -0.049 0.000 0.935 99 E CA -1.141 55.208 56.400 -0.085 0.000 0.784 99 E CB 2.000 31.611 29.700 -0.147 0.000 1.301 99 E HN 0.139 nan 8.360 nan 0.000 0.454 100 L N 2.074 123.248 121.223 -0.081 0.000 2.525 100 L HA 0.197 4.537 4.340 -0.001 0.000 0.278 100 L C 0.957 177.672 176.870 -0.258 0.000 1.218 100 L CA 1.159 55.883 54.840 -0.194 0.000 0.878 100 L CB 0.085 42.031 42.059 -0.189 0.000 1.127 100 L HN 0.912 nan 8.230 nan 0.000 0.492 101 S N 0.000 115.550 115.700 -0.249 0.000 2.498 101 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 101 S CA 0.000 58.059 58.200 -0.235 0.000 1.107 101 S CB 0.000 63.120 63.200 -0.134 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517