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 1y4l_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETGKNPAKS XYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXNPKK DRYSYSWKDK TIVcXGENNS cLKELcEcDK DATA SEQUENCE AVAIcLRENL NTYNKKYRYY LKPLcXXKKA DAc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.019 0.000 1.055 1 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 1 S CB 0.000 63.112 63.200 -0.147 0.000 0.593 2 L N 0.357 121.525 121.223 -0.091 0.000 2.189 2 L HA -0.089 4.128 4.340 -0.205 0.000 0.214 2 L C 1.999 178.894 176.870 0.041 0.000 1.097 2 L CA 1.623 56.447 54.840 -0.028 0.000 0.764 2 L CB -0.803 41.197 42.059 -0.098 0.000 0.900 2 L HN 0.629 nan 8.230 nan 0.000 0.436 3 F N 0.495 120.459 119.950 0.022 0.000 2.146 3 F HA -0.175 4.233 4.527 -0.200 0.000 0.298 3 F C 2.512 178.315 175.800 0.005 0.000 1.096 3 F CA 1.109 59.110 58.000 0.002 0.000 1.275 3 F CB -0.806 38.179 39.000 -0.025 0.000 1.008 3 F HN 0.042 nan 8.300 nan 0.000 0.480 4 E N 0.072 120.358 120.200 0.143 0.000 2.072 4 E HA -0.149 4.078 4.350 -0.205 0.000 0.191 4 E C 2.122 178.813 176.600 0.152 0.000 0.985 4 E CA 0.682 57.151 56.400 0.114 0.000 0.801 4 E CB -0.692 28.821 29.700 -0.311 0.000 0.750 4 E HN 0.236 nan 8.360 nan 0.000 0.452 5 L N 0.454 121.769 121.223 0.154 0.000 2.012 5 L HA -0.071 4.146 4.340 -0.205 0.000 0.210 5 L C 2.087 179.003 176.870 0.076 0.000 1.073 5 L CA 2.473 57.392 54.840 0.132 0.000 0.748 5 L CB -1.094 41.079 42.059 0.189 0.000 0.891 5 L HN 0.180 nan 8.230 nan 0.000 0.431 6 G N -0.895 107.973 108.800 0.113 0.000 2.421 6 G HA2 -0.331 3.506 3.960 -0.205 0.000 0.216 6 G HA3 -0.331 3.506 3.960 -0.205 0.000 0.216 6 G C 1.727 176.671 174.900 0.073 0.000 1.171 6 G CA 0.894 46.053 45.100 0.099 0.000 0.775 6 G HN 0.452 nan 8.290 nan 0.000 0.543 7 K N -0.367 120.092 120.400 0.099 0.000 2.032 7 K HA -0.039 4.158 4.320 -0.205 0.000 0.209 7 K C 2.669 179.304 176.600 0.057 0.000 1.048 7 K CA 1.438 57.773 56.287 0.079 0.000 0.927 7 K CB -0.233 32.355 32.500 0.146 0.000 0.712 7 K HN 0.295 nan 8.250 nan 0.000 0.441 8 M N 0.351 119.994 119.600 0.071 0.000 2.117 8 M HA -0.183 4.174 4.480 -0.205 0.000 0.262 8 M C 2.132 178.412 176.300 -0.034 0.000 1.065 8 M CA 1.506 56.802 55.300 -0.006 0.000 1.114 8 M CB -0.284 32.253 32.600 -0.106 0.000 1.361 8 M HN 0.193 nan 8.290 nan 0.000 0.408 9 I N -0.012 120.530 120.570 -0.046 0.000 2.179 9 I HA -0.301 3.746 4.170 -0.205 0.000 0.242 9 I C 2.409 178.510 176.117 -0.027 0.000 1.088 9 I CA 0.894 62.151 61.300 -0.072 0.000 1.357 9 I CB -0.407 37.541 38.000 -0.087 0.000 1.051 9 I HN 0.269 nan 8.210 nan 0.000 0.409 10 L N 0.716 121.929 121.223 -0.017 0.000 2.012 10 L HA -0.262 3.955 4.340 -0.205 0.000 0.210 10 L C 2.481 179.298 176.870 -0.089 0.000 1.073 10 L CA 1.916 56.734 54.840 -0.036 0.000 0.748 10 L CB -0.734 41.298 42.059 -0.045 0.000 0.891 10 L HN 0.239 nan 8.230 nan 0.000 0.431 11 Q N -0.905 118.801 119.800 -0.156 0.000 2.050 11 Q HA -0.186 4.031 4.340 -0.205 0.000 0.202 11 Q C 2.129 178.079 176.000 -0.084 0.000 0.980 11 Q CA 1.727 57.333 55.803 -0.329 0.000 0.840 11 Q CB -0.137 28.228 28.738 -0.622 0.000 0.898 11 Q HN 0.542 nan 8.270 nan 0.000 0.424 12 E N -0.250 119.969 120.200 0.031 0.000 2.046 12 E HA -0.122 4.104 4.350 -0.205 0.000 0.190 12 E C 2.192 178.826 176.600 0.057 0.000 0.982 12 E CA 1.898 58.361 56.400 0.106 0.000 0.800 12 E CB -0.168 29.566 29.700 0.056 0.000 0.756 12 E HN 0.494 nan 8.360 nan 0.000 0.449 13 T N -3.228 111.336 114.554 0.016 0.000 3.044 13 T HA 0.203 4.430 4.350 -0.205 0.000 0.255 13 T C 1.598 176.303 174.700 0.008 0.000 1.073 13 T CA 1.055 63.166 62.100 0.020 0.000 1.125 13 T CB 0.311 69.212 68.868 0.055 0.000 0.908 13 T HN 0.269 nan 8.240 nan 0.000 0.480 14 G N 1.536 110.334 108.800 -0.003 0.000 2.162 14 G HA2 -0.202 3.634 3.960 -0.205 0.000 0.260 14 G HA3 -0.202 3.634 3.960 -0.205 0.000 0.260 14 G C -0.046 174.836 174.900 -0.030 0.000 0.976 14 G CA 0.191 45.280 45.100 -0.019 0.000 0.655 14 G HN 0.631 nan 8.290 nan 0.000 0.533 15 K N 0.422 120.811 120.400 -0.020 0.000 2.123 15 K HA 0.291 4.488 4.320 -0.205 0.000 0.259 15 K C 0.234 176.823 176.600 -0.019 0.000 0.960 15 K CA -1.089 55.167 56.287 -0.051 0.000 0.872 15 K CB 1.044 33.474 32.500 -0.116 0.000 1.079 15 K HN 0.335 nan 8.250 nan 0.000 0.440 16 N N 4.051 122.726 118.700 -0.041 0.000 2.386 16 N HA -0.069 4.547 4.740 -0.205 0.000 0.273 16 N C -1.404 174.114 175.510 0.014 0.000 1.331 16 N CA -0.962 52.081 53.050 -0.012 0.000 0.891 16 N CB 0.675 39.150 38.487 -0.020 0.000 1.139 16 N HN 0.192 nan 8.380 nan 0.000 0.487 17 P HA -0.125 nan 4.420 nan 0.000 0.217 17 P C 0.727 178.116 177.300 0.148 0.000 1.151 17 P CA 0.943 64.151 63.100 0.180 0.000 0.828 17 P CB 0.099 31.887 31.700 0.145 0.000 0.788 18 A N 0.719 123.601 122.820 0.103 0.000 1.898 18 A HA -0.170 4.027 4.320 -0.205 0.000 0.216 18 A C 2.426 180.062 177.584 0.088 0.000 1.181 18 A CA 1.845 53.948 52.037 0.109 0.000 0.620 18 A CB -1.189 17.874 19.000 0.104 0.000 0.819 18 A HN 0.133 nan 8.150 nan 0.000 0.442 19 K N -0.139 120.290 120.400 0.049 0.000 2.002 19 K HA -0.036 4.161 4.320 -0.205 0.000 0.209 19 K C 0.986 177.553 176.600 -0.055 0.000 1.048 19 K CA 1.258 57.566 56.287 0.035 0.000 0.930 19 K CB -0.163 32.348 32.500 0.018 0.000 0.714 19 K HN 0.432 nan 8.250 nan 0.000 0.438 23 G N 1.200 110.110 108.800 0.184 0.000 2.443 23 G HA2 0.246 4.083 3.960 -0.205 0.000 0.219 23 G HA3 0.246 4.083 3.960 -0.205 0.000 0.219 23 G C 0.573 175.574 174.900 0.167 0.000 1.131 23 G CA 0.930 46.130 45.100 0.166 0.000 0.775 23 G HN 0.359 nan 8.290 nan 0.000 0.547 24 A N -1.013 121.895 122.820 0.147 0.000 2.684 24 A HA 0.592 4.789 4.320 -0.205 0.000 0.289 24 A C -1.838 175.808 177.584 0.104 0.000 1.139 24 A CA -0.496 51.627 52.037 0.145 0.000 0.793 24 A CB 0.641 19.769 19.000 0.214 0.000 1.334 24 A HN 0.321 nan 8.150 nan 0.000 0.408 25 Y N 1.921 122.237 120.300 0.028 0.000 2.396 25 Y HA 0.516 4.939 4.550 -0.212 0.000 0.332 25 Y C 0.688 176.579 175.900 -0.015 0.000 1.034 25 Y CA 0.538 58.634 58.100 -0.007 0.000 1.057 25 Y CB 1.498 39.975 38.460 0.028 0.000 1.220 25 Y HN 1.957 nan 8.280 nan 0.000 0.440 26 G N 2.712 111.282 108.800 -0.382 0.000 2.574 26 G HA2 -0.332 3.505 3.960 -0.205 0.000 0.282 26 G HA3 -0.332 3.505 3.960 -0.205 0.000 0.282 26 G C 0.659 175.460 174.900 -0.166 0.000 1.257 26 G CA 0.112 44.913 45.100 -0.497 0.000 0.956 26 G HN 0.935 nan 8.290 nan 0.000 0.560 27 c N 0.652 119.150 118.600 -0.170 0.000 2.799 27 c HA 0.316 4.763 4.570 -0.205 0.000 0.267 27 c C 2.049 176.174 174.090 0.059 0.000 1.257 27 c CA 0.796 57.120 56.329 -0.007 0.000 1.702 27 c CB -1.071 41.418 42.510 -0.037 0.000 1.934 27 c HN 0.611 nan 8.230 nan 0.000 0.594 28 N N -1.137 117.606 118.700 0.072 0.000 2.272 28 N HA 0.072 4.689 4.740 -0.205 0.000 0.228 28 N C -0.277 175.294 175.510 0.102 0.000 1.206 28 N CA 0.189 53.295 53.050 0.094 0.000 0.855 28 N CB 0.382 38.946 38.487 0.129 0.000 1.248 28 N HN 0.314 nan 8.380 nan 0.000 0.476 29 c N 2.451 121.140 118.600 0.148 0.000 2.442 29 c HA 0.728 5.175 4.570 -0.205 0.000 0.362 29 c C 1.239 175.429 174.090 0.167 0.000 1.242 29 c CA -0.248 56.182 56.329 0.168 0.000 1.741 29 c CB -0.460 42.212 42.510 0.271 0.000 2.378 29 c HN 0.609 nan 8.230 nan 0.000 0.549 30 G N 1.844 110.723 108.800 0.132 0.000 2.293 30 G HA2 0.117 3.954 3.960 -0.205 0.000 0.282 30 G HA3 0.117 3.954 3.960 -0.205 0.000 0.282 30 G C 0.293 175.256 174.900 0.105 0.000 1.299 30 G CA 0.093 45.271 45.100 0.130 0.000 1.018 30 G HN 1.212 nan 8.290 nan 0.000 0.478 31 V N 0.204 120.180 119.914 0.103 0.000 2.667 31 V HA 0.335 4.332 4.120 -0.205 0.000 0.252 31 V C 1.242 177.379 176.094 0.071 0.000 1.065 31 V CA 1.883 64.234 62.300 0.084 0.000 1.083 31 V CB -0.931 30.941 31.823 0.082 0.000 0.692 31 V HN 0.607 nan 8.190 nan 0.000 0.468 32 L N 0.779 122.047 121.223 0.075 0.000 2.421 32 L HA 0.646 4.863 4.340 -0.205 0.000 0.263 32 L C 1.611 178.513 176.870 0.053 0.000 1.122 32 L CA -0.042 54.835 54.840 0.063 0.000 0.804 32 L CB 0.195 42.297 42.059 0.072 0.000 1.150 32 L HN 0.240 nan 8.230 nan 0.000 0.457 33 G N 1.054 109.877 108.800 0.038 0.000 2.326 33 G HA2 0.083 3.920 3.960 -0.205 0.000 0.232 33 G HA3 0.083 3.920 3.960 -0.205 0.000 0.232 33 G C 0.221 175.131 174.900 0.017 0.000 1.559 33 G CA -0.188 44.923 45.100 0.019 0.000 1.031 33 G HN 0.590 nan 8.290 nan 0.000 0.498 34 R N -1.848 118.652 120.500 -0.001 0.000 2.705 34 R HA 0.657 4.873 4.340 -0.205 0.000 0.246 34 R C -0.011 176.332 176.300 0.072 0.000 1.142 34 R CA 0.102 56.209 56.100 0.012 0.000 1.114 34 R CB 1.538 31.777 30.300 -0.102 0.000 1.256 34 R HN 0.824 nan 8.270 nan 0.000 0.536 35 G N -0.147 108.738 108.800 0.141 0.000 2.547 35 G HA2 0.152 3.989 3.960 -0.205 0.000 0.291 35 G HA3 0.152 3.989 3.960 -0.205 0.000 0.291 35 G C -1.717 173.269 174.900 0.143 0.000 1.471 35 G CA -0.928 44.245 45.100 0.122 0.000 0.798 35 G HN 0.414 nan 8.290 nan 0.000 0.504 36 K N 1.060 121.494 120.400 0.058 0.000 2.472 36 K HA 0.198 4.395 4.320 -0.205 0.000 0.280 36 K C -2.143 174.392 176.600 -0.108 0.000 1.028 36 K CA -0.662 55.599 56.287 -0.042 0.000 1.045 36 K CB 0.396 32.868 32.500 -0.047 0.000 0.902 36 K HN 0.078 nan 8.250 nan 0.000 0.478 37 P HA 0.051 nan 4.420 nan 0.000 0.271 37 P C -0.176 176.962 177.300 -0.270 0.000 1.216 37 P CA -0.312 62.667 63.100 -0.202 0.000 0.776 37 P CB 0.736 32.303 31.700 -0.222 0.000 0.881 38 K N 1.581 121.728 120.400 -0.421 0.000 2.296 38 K HA 0.030 4.226 4.320 -0.205 0.000 0.200 38 K C 0.580 176.877 176.600 -0.504 0.000 1.048 38 K CA 1.257 57.154 56.287 -0.650 0.000 0.966 38 K CB -0.358 31.310 32.500 -1.387 0.000 0.754 38 K HN 0.687 nan 8.250 nan 0.000 0.466 39 D N -3.172 117.032 120.400 -0.326 0.000 2.809 39 D HA 0.167 4.684 4.640 -0.205 0.000 0.336 39 D C 0.427 176.689 176.300 -0.064 0.000 1.367 39 D CA -0.032 53.885 54.000 -0.138 0.000 0.815 39 D CB 0.100 40.873 40.800 -0.046 0.000 1.381 39 D HN -0.174 nan 8.370 nan 0.000 0.471 40 A N -0.160 122.653 122.820 -0.011 0.000 1.902 40 A HA -0.057 4.140 4.320 -0.205 0.000 0.217 40 A C 1.970 179.554 177.584 -0.000 0.000 1.181 40 A CA 2.625 54.656 52.037 -0.009 0.000 0.623 40 A CB -1.286 17.719 19.000 0.008 0.000 0.818 40 A HN 0.618 nan 8.150 nan 0.000 0.443 41 T N -0.151 114.422 114.554 0.030 0.000 2.684 41 T HA -0.174 4.053 4.350 -0.205 0.000 0.267 41 T C 1.752 176.459 174.700 0.012 0.000 1.036 41 T CA 1.811 63.913 62.100 0.003 0.000 1.148 41 T CB -0.411 68.421 68.868 -0.060 0.000 0.863 41 T HN 0.562 nan 8.240 nan 0.000 0.436 42 D N 0.513 120.960 120.400 0.078 0.000 2.144 42 D HA -0.056 4.461 4.640 -0.205 0.000 0.200 42 D C 2.289 178.610 176.300 0.036 0.000 0.978 42 D CA 0.816 54.862 54.000 0.077 0.000 0.833 42 D CB -0.200 40.573 40.800 -0.044 0.000 0.961 42 D HN 0.228 nan 8.370 nan 0.000 0.470 43 R N -0.301 120.192 120.500 -0.013 0.000 2.096 43 R HA -0.109 4.108 4.340 -0.205 0.000 0.235 43 R C 2.277 178.608 176.300 0.053 0.000 1.127 43 R CA 1.287 57.379 56.100 -0.014 0.000 0.968 43 R CB -0.491 29.760 30.300 -0.082 0.000 0.861 43 R HN 0.263 nan 8.270 nan 0.000 0.440 44 c N -0.208 118.397 118.600 0.008 0.000 2.398 44 c HA -0.189 4.258 4.570 -0.205 0.000 0.276 44 c C 2.917 177.011 174.090 0.008 0.000 1.222 44 c CA 0.654 56.973 56.329 -0.017 0.000 1.746 44 c CB -1.063 41.391 42.510 -0.092 0.000 2.039 44 c HN 0.663 nan 8.230 nan 0.000 0.470 45 c N -1.231 117.378 118.600 0.014 0.000 2.440 45 c HA -0.089 4.357 4.570 -0.205 0.000 0.278 45 c C 2.491 176.634 174.090 0.087 0.000 1.295 45 c CA 0.796 57.144 56.329 0.031 0.000 1.738 45 c CB -1.593 40.942 42.510 0.043 0.000 1.987 45 c HN 0.705 nan 8.230 nan 0.000 0.492 46 Y N 1.792 122.081 120.300 -0.018 0.000 2.053 46 Y HA -0.255 4.285 4.550 -0.017 0.000 0.277 46 Y C 2.427 178.313 175.900 -0.023 0.000 1.159 46 Y CA 2.165 60.252 58.100 -0.022 0.000 1.125 46 Y CB -0.561 37.882 38.460 -0.029 0.000 0.969 46 Y HN 0.114 nan 8.280 nan 0.000 0.492 47 V N 0.418 120.470 119.914 0.231 0.000 2.287 47 V HA -0.375 3.622 4.120 -0.205 0.000 0.248 47 V C 2.471 178.573 176.094 0.014 0.000 1.053 47 V CA 2.410 64.785 62.300 0.125 0.000 1.027 47 V CB -1.030 30.860 31.823 0.112 0.000 0.646 47 V HN 0.618 nan 8.190 nan 0.000 0.447 48 H N 0.545 119.545 119.070 -0.115 0.000 2.319 48 H HA -0.194 4.255 4.556 -0.178 0.000 0.299 48 H C 2.429 177.555 175.328 -0.337 0.000 1.092 48 H CA 2.084 57.991 56.048 -0.235 0.000 1.302 48 H CB 0.184 29.770 29.762 -0.292 0.000 1.373 48 H HN 0.392 nan 8.280 nan 0.000 0.497 49 K N -0.283 119.935 120.400 -0.304 0.000 2.097 49 K HA -0.099 4.098 4.320 -0.205 0.000 0.205 49 K C 2.532 178.988 176.600 -0.241 0.000 1.050 49 K CA 1.156 57.241 56.287 -0.337 0.000 0.938 49 K CB 0.026 32.391 32.500 -0.226 0.000 0.718 49 K HN 0.301 nan 8.250 nan 0.000 0.442 50 c N 0.168 118.622 118.600 -0.242 0.000 2.440 50 c HA -0.135 4.312 4.570 -0.205 0.000 0.278 50 c C 2.952 176.990 174.090 -0.087 0.000 1.295 50 c CA 0.109 56.337 56.329 -0.168 0.000 1.738 50 c CB -0.807 41.606 42.510 -0.161 0.000 1.987 50 c HN 0.656 nan 8.230 nan 0.000 0.492 51 c N -0.208 118.340 118.600 -0.088 0.000 2.413 51 c HA -0.154 4.292 4.570 -0.205 0.000 0.276 51 c C 2.603 176.727 174.090 0.056 0.000 1.236 51 c CA 1.141 57.457 56.329 -0.022 0.000 1.735 51 c CB -1.438 41.061 42.510 -0.018 0.000 2.031 51 c HN 0.646 nan 8.230 nan 0.000 0.474 52 Y N 1.094 121.257 120.300 -0.229 0.000 2.133 52 Y HA 0.054 4.472 4.550 -0.220 0.000 0.287 52 Y C 1.953 177.773 175.900 -0.133 0.000 1.134 52 Y CA 0.976 58.955 58.100 -0.203 0.000 1.133 52 Y CB -1.002 37.302 38.460 -0.259 0.000 0.987 52 Y HN 0.374 nan 8.280 nan 0.000 0.502 58 L N 3.484 124.687 121.223 -0.034 0.000 2.416 58 L HA 0.343 4.560 4.340 -0.205 0.000 0.272 58 L C 0.224 177.060 176.870 -0.056 0.000 1.161 58 L CA 0.880 55.686 54.840 -0.056 0.000 0.845 58 L CB 1.165 43.164 42.059 -0.101 0.000 1.119 58 L HN 0.408 nan 8.230 nan 0.000 0.464 59 T N -1.164 113.360 114.554 -0.050 0.000 2.906 59 T HA 0.699 4.926 4.350 -0.205 0.000 0.295 59 T C 0.460 175.133 174.700 -0.044 0.000 1.061 59 T CA -0.164 61.910 62.100 -0.044 0.000 1.000 59 T CB 1.982 70.831 68.868 -0.032 0.000 1.103 59 T HN 0.951 nan 8.240 nan 0.000 0.486 60 G N -0.024 108.752 108.800 -0.040 0.000 2.195 60 G HA2 -0.113 3.724 3.960 -0.205 0.000 0.224 60 G HA3 -0.113 3.724 3.960 -0.205 0.000 0.224 60 G C 0.444 175.323 174.900 -0.035 0.000 0.990 60 G CA 0.133 45.214 45.100 -0.033 0.000 0.639 60 G HN 2.195 nan 8.290 nan 0.000 0.514 68 P HA -0.050 nan 4.420 nan 0.000 0.218 68 P C 0.914 178.033 177.300 -0.302 0.000 1.148 68 P CA 1.277 64.059 63.100 -0.530 0.000 0.822 68 P CB 0.499 31.458 31.700 -1.235 0.000 0.784 69 K N -0.438 119.863 120.400 -0.165 0.000 2.137 69 K HA 0.007 4.204 4.320 -0.205 0.000 0.202 69 K C 1.837 178.376 176.600 -0.102 0.000 1.052 69 K CA 1.058 57.307 56.287 -0.062 0.000 0.961 69 K CB 0.001 32.483 32.500 -0.029 0.000 0.741 69 K HN 0.170 nan 8.250 nan 0.000 0.452 70 K N 0.317 120.658 120.400 -0.097 0.000 2.313 70 K HA 0.042 4.239 4.320 -0.205 0.000 0.197 70 K C -0.226 176.332 176.600 -0.070 0.000 1.061 70 K CA 0.200 56.427 56.287 -0.100 0.000 0.980 70 K CB 0.384 32.842 32.500 -0.070 0.000 0.888 70 K HN -0.003 nan 8.250 nan 0.000 0.502 71 D N 2.429 122.809 120.400 -0.034 0.000 2.317 71 D HA 0.068 4.585 4.640 -0.205 0.000 0.252 71 D C 0.058 176.387 176.300 0.047 0.000 1.174 71 D CA 0.073 54.081 54.000 0.013 0.000 0.866 71 D CB 0.710 41.527 40.800 0.029 0.000 1.127 71 D HN -0.120 nan 8.370 nan 0.000 0.467 72 R N 2.156 122.669 120.500 0.022 0.000 2.694 72 R HA 0.313 4.530 4.340 -0.205 0.000 0.268 72 R C -0.084 176.261 176.300 0.076 0.000 1.061 72 R CA -0.173 55.911 56.100 -0.026 0.000 1.133 72 R CB -0.177 30.125 30.300 0.004 0.000 1.020 72 R HN 0.542 nan 8.270 nan 0.000 0.475 73 Y N -3.568 116.793 120.300 0.102 0.000 2.655 73 Y HA 0.519 4.944 4.550 -0.209 0.000 0.336 73 Y C -0.809 175.177 175.900 0.143 0.000 1.154 73 Y CA -1.284 56.877 58.100 0.102 0.000 1.055 73 Y CB 0.937 39.453 38.460 0.093 0.000 1.295 73 Y HN 0.348 nan 8.280 nan 0.000 0.465 74 S N 1.520 117.454 115.700 0.390 0.000 2.525 74 S HA 0.625 4.972 4.470 -0.205 0.000 0.278 74 S C -1.349 173.519 174.600 0.446 0.000 1.234 74 S CA -0.570 57.793 58.200 0.273 0.000 1.058 74 S CB 0.132 63.429 63.200 0.162 0.000 0.983 74 S HN 0.729 nan 8.310 nan 0.000 0.495 75 Y N -0.218 120.206 120.300 0.206 0.000 2.670 75 Y HA 0.795 5.225 4.550 -0.201 0.000 0.334 75 Y C -0.619 175.376 175.900 0.159 0.000 1.185 75 Y CA -1.211 57.011 58.100 0.202 0.000 1.053 75 Y CB 0.653 39.280 38.460 0.278 0.000 1.298 75 Y HN 0.584 nan 8.280 nan 0.000 0.459 76 S N 0.804 116.674 115.700 0.283 0.000 2.667 76 S HA 0.500 4.846 4.470 -0.205 0.000 0.292 76 S C -1.900 172.933 174.600 0.388 0.000 1.126 76 S CA -0.709 57.585 58.200 0.158 0.000 0.881 76 S CB 2.127 65.400 63.200 0.121 0.000 1.132 76 S HN 1.111 nan 8.310 nan 0.000 0.492 77 W N 2.263 123.605 121.300 0.070 0.000 2.338 77 W HA 0.450 4.986 4.660 -0.208 0.000 0.315 77 W C -1.396 175.159 176.519 0.060 0.000 1.005 77 W CA -0.633 56.774 57.345 0.105 0.000 1.380 77 W CB 0.945 30.450 29.460 0.076 0.000 1.235 77 W HN 0.583 nan 8.180 nan 0.000 0.409 78 K N 5.426 125.734 120.400 -0.154 0.000 2.376 78 K HA 0.132 4.329 4.320 -0.205 0.000 0.257 78 K C -0.207 176.203 176.600 -0.317 0.000 0.939 78 K CA -0.674 55.510 56.287 -0.172 0.000 0.809 78 K CB 1.622 34.086 32.500 -0.060 0.000 1.121 78 K HN 0.470 nan 8.250 nan 0.000 0.425 79 D N 2.678 122.908 120.400 -0.284 0.000 2.692 79 D HA -0.192 4.325 4.640 -0.205 0.000 0.233 79 D C -0.497 175.523 176.300 -0.467 0.000 1.172 79 D CA 1.032 54.862 54.000 -0.284 0.000 0.636 79 D CB -0.618 40.078 40.800 -0.173 0.000 1.028 79 D HN 0.713 nan 8.370 nan 0.000 0.419 80 K N -1.805 118.064 120.400 -0.886 0.000 3.035 80 K HA -0.214 3.982 4.320 -0.205 0.000 0.262 80 K C -0.292 175.545 176.600 -1.272 0.000 1.024 80 K CA 1.198 56.589 56.287 -1.493 0.000 0.748 80 K CB -1.549 30.629 32.500 -0.538 0.000 1.247 80 K HN 0.303 nan 8.250 nan 0.000 0.482 81 T N 0.451 114.426 114.554 -0.964 0.000 2.876 81 T HA 0.531 4.757 4.350 -0.205 0.000 0.289 81 T C 0.335 174.946 174.700 -0.147 0.000 1.014 81 T CA -0.780 61.069 62.100 -0.418 0.000 0.986 81 T CB 1.734 70.471 68.868 -0.219 0.000 1.021 81 T HN 0.108 nan 8.240 nan 0.000 0.458 82 I N 2.604 123.239 120.570 0.108 0.000 2.396 82 I HA 0.280 4.327 4.170 -0.205 0.000 0.289 82 I C -0.446 175.764 176.117 0.155 0.000 1.056 82 I CA -0.353 61.108 61.300 0.268 0.000 1.365 82 I CB 0.753 38.843 38.000 0.149 0.000 1.407 82 I HN 0.236 nan 8.210 nan 0.000 0.509 83 V N 6.653 126.709 119.914 0.235 0.000 2.376 83 V HA 0.247 4.243 4.120 -0.205 0.000 0.287 83 V C 0.181 176.395 176.094 0.200 0.000 1.015 83 V CA -0.666 61.725 62.300 0.151 0.000 0.834 83 V CB 1.220 33.110 31.823 0.111 0.000 1.001 83 V HN 0.866 nan 8.190 nan 0.000 0.428 87 E N 0.197 120.440 120.200 0.071 0.000 2.195 87 E HA 0.376 4.603 4.350 -0.205 0.000 0.271 87 E C 0.054 176.668 176.600 0.023 0.000 0.923 87 E CA -0.889 55.541 56.400 0.050 0.000 0.790 87 E CB 1.994 31.715 29.700 0.036 0.000 1.155 87 E HN 0.013 nan 8.360 nan 0.000 0.402 88 N N 1.151 119.864 118.700 0.021 0.000 2.387 88 N HA -0.050 4.566 4.740 -0.205 0.000 0.176 88 N C -0.206 175.305 175.510 0.002 0.000 1.022 88 N CA 0.298 53.355 53.050 0.010 0.000 0.883 88 N CB 0.131 38.626 38.487 0.013 0.000 1.019 88 N HN 0.461 nan 8.380 nan 0.000 0.435 89 N N 0.983 119.687 118.700 0.006 0.000 2.440 89 N HA -0.069 4.548 4.740 -0.205 0.000 0.265 89 N C 1.080 176.581 175.510 -0.015 0.000 1.239 89 N CA 0.150 53.200 53.050 -0.000 0.000 0.909 89 N CB 0.880 39.372 38.487 0.008 0.000 1.066 89 N HN 0.033 nan 8.380 nan 0.000 0.474 90 S N 1.805 117.494 115.700 -0.018 0.000 2.374 90 S HA -0.256 4.091 4.470 -0.205 0.000 0.227 90 S C 1.860 176.435 174.600 -0.041 0.000 1.037 90 S CA 1.182 59.366 58.200 -0.027 0.000 1.024 90 S CB -0.564 62.623 63.200 -0.021 0.000 0.861 90 S HN 0.735 nan 8.310 nan 0.000 0.456 91 c N 0.711 119.286 118.600 -0.041 0.000 2.476 91 c HA 0.257 4.704 4.570 -0.205 0.000 0.278 91 c C 2.654 176.696 174.090 -0.081 0.000 1.274 91 c CA 0.667 56.962 56.329 -0.058 0.000 1.713 91 c CB -1.667 40.812 42.510 -0.051 0.000 2.039 91 c HN 0.719 nan 8.230 nan 0.000 0.484 92 L N 0.905 122.091 121.223 -0.060 0.000 2.141 92 L HA -0.119 4.098 4.340 -0.205 0.000 0.209 92 L C 2.758 179.509 176.870 -0.198 0.000 1.094 92 L CA 1.780 56.571 54.840 -0.081 0.000 0.763 92 L CB -0.797 41.276 42.059 0.023 0.000 0.908 92 L HN 0.458 nan 8.230 nan 0.000 0.437 93 K N 0.617 120.943 120.400 -0.123 0.000 2.025 93 K HA -0.199 3.998 4.320 -0.205 0.000 0.207 93 K C 1.876 178.383 176.600 -0.156 0.000 1.049 93 K CA 1.428 57.636 56.287 -0.132 0.000 0.933 93 K CB -0.003 32.459 32.500 -0.063 0.000 0.714 93 K HN 0.294 nan 8.250 nan 0.000 0.438 94 E N 0.599 120.730 120.200 -0.115 0.000 2.118 94 E HA -0.206 4.021 4.350 -0.205 0.000 0.195 94 E C 2.034 178.565 176.600 -0.115 0.000 0.992 94 E CA 1.007 57.351 56.400 -0.092 0.000 0.804 94 E CB -0.081 29.580 29.700 -0.065 0.000 0.741 94 E HN 0.214 nan 8.360 nan 0.000 0.458 95 L N 0.815 121.930 121.223 -0.180 0.000 2.027 95 L HA -0.150 4.067 4.340 -0.205 0.000 0.206 95 L C 2.475 179.167 176.870 -0.297 0.000 1.074 95 L CA 1.651 56.371 54.840 -0.199 0.000 0.745 95 L CB -0.926 40.993 42.059 -0.233 0.000 0.898 95 L HN 0.195 nan 8.230 nan 0.000 0.433 96 c N 0.097 118.288 118.600 -0.681 0.000 2.413 96 c HA -0.154 4.293 4.570 -0.205 0.000 0.276 96 c C 2.711 176.647 174.090 -0.258 0.000 1.248 96 c CA 1.230 57.081 56.329 -0.798 0.000 1.742 96 c CB -0.905 41.136 42.510 -0.782 0.000 2.017 96 c HN 0.627 nan 8.230 nan 0.000 0.481 97 E N -0.390 119.712 120.200 -0.164 0.000 2.158 97 E HA -0.111 4.116 4.350 -0.205 0.000 0.191 97 E C 2.276 178.873 176.600 -0.006 0.000 0.982 97 E CA 1.213 57.571 56.400 -0.070 0.000 0.823 97 E CB -0.618 29.050 29.700 -0.054 0.000 0.766 97 E HN 0.759 nan 8.360 nan 0.000 0.468 98 c N 1.577 120.200 118.600 0.038 0.000 2.413 98 c HA -0.147 4.299 4.570 -0.205 0.000 0.277 98 c C 2.283 176.514 174.090 0.236 0.000 1.228 98 c CA 0.858 57.279 56.329 0.153 0.000 1.731 98 c CB -0.738 41.922 42.510 0.250 0.000 2.042 98 c HN 0.407 nan 8.230 nan 0.000 0.468 99 D N 0.370 120.913 120.400 0.239 0.000 2.117 99 D HA -0.125 4.392 4.640 -0.205 0.000 0.198 99 D C 2.139 178.435 176.300 -0.007 0.000 0.982 99 D CA 1.099 55.209 54.000 0.183 0.000 0.828 99 D CB -0.529 40.431 40.800 0.266 0.000 0.967 99 D HN 0.560 nan 8.370 nan 0.000 0.464 100 K N 0.860 121.242 120.400 -0.031 0.000 2.063 100 K HA -0.126 4.071 4.320 -0.205 0.000 0.208 100 K C 2.015 178.588 176.600 -0.046 0.000 1.048 100 K CA 1.426 57.676 56.287 -0.062 0.000 0.928 100 K CB -0.074 32.389 32.500 -0.061 0.000 0.713 100 K HN 0.019 nan 8.250 nan 0.000 0.442 101 A N 0.868 123.675 122.820 -0.023 0.000 1.908 101 A HA -0.138 4.059 4.320 -0.205 0.000 0.218 101 A C 2.274 179.821 177.584 -0.063 0.000 1.181 101 A CA 1.736 53.759 52.037 -0.024 0.000 0.627 101 A CB -0.854 18.149 19.000 0.004 0.000 0.818 101 A HN 0.264 nan 8.150 nan 0.000 0.445 102 V N -0.316 119.535 119.914 -0.106 0.000 2.427 102 V HA -0.137 3.859 4.120 -0.205 0.000 0.248 102 V C 2.819 178.761 176.094 -0.253 0.000 1.051 102 V CA 2.151 64.312 62.300 -0.232 0.000 1.048 102 V CB -0.707 30.799 31.823 -0.528 0.000 0.666 102 V HN 0.609 nan 8.190 nan 0.000 0.456 103 A N -0.113 122.580 122.820 -0.213 0.000 1.902 103 A HA -0.174 4.023 4.320 -0.205 0.000 0.217 103 A C 2.119 179.629 177.584 -0.122 0.000 1.181 103 A CA 2.178 54.105 52.037 -0.182 0.000 0.623 103 A CB -0.596 18.337 19.000 -0.111 0.000 0.818 103 A HN 0.578 nan 8.150 nan 0.000 0.443 104 I N -1.032 119.492 120.570 -0.075 0.000 2.226 104 I HA -0.294 3.752 4.170 -0.205 0.000 0.245 104 I C 2.706 178.788 176.117 -0.058 0.000 1.100 104 I CA 1.228 62.504 61.300 -0.041 0.000 1.374 104 I CB -0.453 37.533 38.000 -0.023 0.000 1.057 104 I HN 0.556 nan 8.210 nan 0.000 0.413 105 c N 0.882 119.433 118.600 -0.081 0.000 2.413 105 c HA -0.164 4.282 4.570 -0.205 0.000 0.276 105 c C 2.736 176.767 174.090 -0.100 0.000 1.236 105 c CA 0.752 57.034 56.329 -0.078 0.000 1.735 105 c CB -0.887 41.575 42.510 -0.081 0.000 2.031 105 c HN 0.387 nan 8.230 nan 0.000 0.474 106 L N 1.307 122.421 121.223 -0.183 0.000 2.012 106 L HA -0.112 4.105 4.340 -0.205 0.000 0.210 106 L C 2.728 179.539 176.870 -0.098 0.000 1.073 106 L CA 1.979 56.676 54.840 -0.238 0.000 0.748 106 L CB -1.578 40.143 42.059 -0.562 0.000 0.891 106 L HN 0.455 nan 8.230 nan 0.000 0.431 107 R N 0.104 120.557 120.500 -0.080 0.000 2.083 107 R HA -0.198 4.019 4.340 -0.205 0.000 0.237 107 R C 2.073 178.373 176.300 -0.000 0.000 1.137 107 R CA 1.771 57.860 56.100 -0.018 0.000 0.951 107 R CB -0.148 30.151 30.300 -0.001 0.000 0.851 107 R HN 0.446 nan 8.270 nan 0.000 0.434 108 E N -0.227 119.967 120.200 -0.010 0.000 2.209 108 E HA -0.148 4.079 4.350 -0.205 0.000 0.196 108 E C 0.848 177.456 176.600 0.014 0.000 0.993 108 E CA 0.951 57.352 56.400 0.001 0.000 0.819 108 E CB 0.010 29.706 29.700 -0.007 0.000 0.745 108 E HN 0.423 nan 8.360 nan 0.000 0.477 109 N N 0.059 118.771 118.700 0.019 0.000 2.238 109 N HA 0.102 4.719 4.740 -0.205 0.000 0.222 109 N C 1.190 176.758 175.510 0.096 0.000 1.133 109 N CA 0.006 53.084 53.050 0.046 0.000 0.854 109 N CB 0.621 39.127 38.487 0.032 0.000 1.041 109 N HN 0.148 nan 8.380 nan 0.000 0.510 110 L N 1.271 122.545 121.223 0.085 0.000 2.131 110 L HA -0.202 4.015 4.340 -0.205 0.000 0.210 110 L C 1.944 178.886 176.870 0.120 0.000 1.092 110 L CA 1.070 55.972 54.840 0.105 0.000 0.759 110 L CB -0.275 41.807 42.059 0.038 0.000 0.903 110 L HN 0.224 nan 8.230 nan 0.000 0.435 111 N N -0.989 117.762 118.700 0.085 0.000 2.453 111 N HA -0.164 4.453 4.740 -0.205 0.000 0.183 111 N C 1.342 176.911 175.510 0.098 0.000 1.041 111 N CA 1.653 54.749 53.050 0.078 0.000 0.900 111 N CB -0.823 37.695 38.487 0.052 0.000 0.961 111 N HN 0.383 nan 8.380 nan 0.000 0.443 112 T N -5.529 109.098 114.554 0.121 0.000 3.044 112 T HA 0.114 4.341 4.350 -0.205 0.000 0.260 112 T C 0.138 174.954 174.700 0.194 0.000 1.019 112 T CA -0.814 61.365 62.100 0.132 0.000 0.921 112 T CB -0.880 68.047 68.868 0.100 0.000 1.053 112 T HN 0.160 nan 8.240 nan 0.000 0.533 113 Y N 3.229 123.587 120.300 0.097 0.000 2.895 113 Y HA 0.248 4.673 4.550 -0.208 0.000 0.334 113 Y C 0.101 176.115 175.900 0.190 0.000 1.261 113 Y CA 0.157 58.334 58.100 0.129 0.000 1.560 113 Y CB 0.238 38.713 38.460 0.025 0.000 1.253 113 Y HN 0.212 nan 8.280 nan 0.000 0.582 114 N N 5.787 124.446 118.700 -0.069 0.000 2.504 114 N HA 0.148 4.764 4.740 -0.205 0.000 0.280 114 N C 0.121 175.512 175.510 -0.199 0.000 1.052 114 N CA -0.504 52.510 53.050 -0.059 0.000 0.887 114 N CB 1.351 39.783 38.487 -0.092 0.000 1.323 114 N HN 0.761 nan 8.380 nan 0.000 0.509 115 K N 1.589 121.959 120.400 -0.050 0.000 2.218 115 K HA -0.191 4.005 4.320 -0.205 0.000 0.205 115 K C 1.442 177.961 176.600 -0.136 0.000 1.046 115 K CA 1.339 57.623 56.287 -0.006 0.000 0.933 115 K CB 0.192 32.742 32.500 0.082 0.000 0.728 115 K HN 0.585 nan 8.250 nan 0.000 0.454 116 K N -0.505 119.742 120.400 -0.255 0.000 2.442 116 K HA -0.145 4.051 4.320 -0.205 0.000 0.198 116 K C 0.824 177.214 176.600 -0.350 0.000 1.042 116 K CA 1.254 57.363 56.287 -0.297 0.000 0.958 116 K CB -0.035 32.236 32.500 -0.382 0.000 0.766 116 K HN 0.103 nan 8.250 nan 0.000 0.474 117 Y N 1.289 121.373 120.300 -0.361 0.000 2.482 117 Y HA 0.246 4.678 4.550 -0.198 0.000 0.270 117 Y C 0.419 175.942 175.900 -0.629 0.000 1.152 117 Y CA -0.706 57.031 58.100 -0.605 0.000 1.292 117 Y CB 0.033 37.763 38.460 -1.217 0.000 1.070 117 Y HN -0.109 nan 8.280 nan 0.000 0.528 118 R N 0.311 120.611 120.500 -0.333 0.000 2.522 118 R HA -0.011 4.206 4.340 -0.205 0.000 0.284 118 R C -0.585 175.569 176.300 -0.243 0.000 1.032 118 R CA 0.381 56.256 56.100 -0.375 0.000 1.049 118 R CB -0.276 29.761 30.300 -0.438 0.000 0.956 118 R HN 0.264 nan 8.270 nan 0.000 0.422 119 Y N -0.548 119.807 120.300 0.092 0.000 3.929 119 Y HA -0.349 4.078 4.550 -0.205 0.000 0.225 119 Y C -0.349 175.603 175.900 0.087 0.000 1.200 119 Y CA 0.274 58.423 58.100 0.082 0.000 1.791 119 Y CB -3.012 35.478 38.460 0.050 0.000 1.561 119 Y HN 0.599 nan 8.280 nan 0.000 0.657 120 Y N 1.299 121.627 120.300 0.046 0.000 2.712 120 Y HA 0.232 4.659 4.550 -0.206 0.000 0.333 120 Y C 0.572 176.502 175.900 0.051 0.000 1.225 120 Y CA -0.453 57.666 58.100 0.032 0.000 1.499 120 Y CB 0.376 38.826 38.460 -0.017 0.000 1.288 120 Y HN 0.060 nan 8.280 nan 0.000 0.575 121 L N 7.569 128.575 121.223 -0.362 0.000 2.369 121 L HA 0.029 4.246 4.340 -0.205 0.000 0.279 121 L C 1.297 178.096 176.870 -0.119 0.000 1.108 121 L CA 0.075 54.792 54.840 -0.206 0.000 0.852 121 L CB 0.730 42.647 42.059 -0.237 0.000 1.169 121 L HN 0.766 nan 8.230 nan 0.000 0.452 122 K N 4.524 124.944 120.400 0.034 0.000 2.074 122 K HA -0.149 4.048 4.320 -0.205 0.000 0.209 122 K C -0.577 176.061 176.600 0.063 0.000 1.048 122 K CA 1.551 57.893 56.287 0.093 0.000 0.926 122 K CB -0.898 31.648 32.500 0.078 0.000 0.713 122 K HN 0.487 nan 8.250 nan 0.000 0.444 123 P HA -0.088 nan 4.420 nan 0.000 0.229 123 P C 0.874 178.178 177.300 0.007 0.000 1.150 123 P CA 0.661 63.767 63.100 0.009 0.000 0.765 123 P CB 0.119 31.813 31.700 -0.010 0.000 0.783 124 L N -2.171 119.042 121.223 -0.016 0.000 2.591 124 L HA 0.048 4.265 4.340 -0.205 0.000 0.228 124 L C 0.977 177.957 176.870 0.184 0.000 1.133 124 L CA 0.419 55.269 54.840 0.018 0.000 0.880 124 L CB -1.009 40.934 42.059 -0.192 0.000 1.033 124 L HN 0.052 nan 8.230 nan 0.000 0.450 129 K N 1.367 121.793 120.400 0.044 0.000 2.448 129 K HA 0.463 4.660 4.320 -0.205 0.000 0.278 129 K C -0.390 176.253 176.600 0.071 0.000 1.009 129 K CA -0.011 56.308 56.287 0.052 0.000 0.995 129 K CB 0.567 33.091 32.500 0.040 0.000 0.917 129 K HN 0.672 nan 8.250 nan 0.000 0.481 130 A N 4.369 127.251 122.820 0.104 0.000 2.462 130 A HA 0.072 4.268 4.320 -0.205 0.000 0.243 130 A C -0.470 177.206 177.584 0.153 0.000 1.076 130 A CA -0.430 51.724 52.037 0.194 0.000 0.773 130 A CB 0.173 19.325 19.000 0.253 0.000 1.010 130 A HN 0.834 nan 8.150 nan 0.000 0.493 131 D N 0.843 121.355 120.400 0.187 0.000 2.390 131 D HA 0.356 4.873 4.640 -0.205 0.000 0.236 131 D C 0.851 177.230 176.300 0.130 0.000 1.189 131 D CA 1.101 55.183 54.000 0.137 0.000 0.887 131 D CB 0.489 41.364 40.800 0.126 0.000 1.198 131 D HN 0.763 nan 8.370 nan 0.000 0.444 132 A N 0.944 123.807 122.820 0.072 0.000 2.483 132 A HA 0.145 4.341 4.320 -0.205 0.000 0.238 132 A C 0.681 178.293 177.584 0.046 0.000 1.070 132 A CA -0.413 51.646 52.037 0.037 0.000 0.770 132 A CB -0.001 19.013 19.000 0.023 0.000 1.008 132 A HN 0.677 nan 8.150 nan 0.000 0.497 133 c N 0.000 118.595 118.600 -0.008 0.000 2.653 133 c HA 0.000 4.447 4.570 -0.205 0.000 0.325 133 c CA 0.000 56.320 56.329 -0.016 0.000 1.963 133 c CB 0.000 42.465 42.510 -0.075 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568