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 1y6o_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSLIK cAIPGSHPLL DFNNYGcYcG LGGSGTPVDE LDRccETHDc DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYcKGESDK c 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.021 0.000 1.274 1 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 1 A CB 0.000 18.909 19.000 -0.151 0.000 0.831 2 L N 0.894 122.281 121.223 0.274 0.000 2.013 2 L HA -0.113 4.225 4.340 -0.004 0.000 0.212 2 L C 2.483 179.462 176.870 0.182 0.000 1.073 2 L CA 3.366 58.364 54.840 0.264 0.000 0.753 2 L CB -0.655 41.462 42.059 0.096 0.000 0.890 2 L HN 0.956 nan 8.230 nan 0.000 0.432 3 W N -0.600 120.762 121.300 0.103 0.000 2.374 3 W HA -0.198 4.459 4.660 -0.005 0.000 0.288 3 W C 1.759 178.322 176.519 0.073 0.000 1.218 3 W CA 0.966 58.353 57.345 0.070 0.000 1.245 3 W CB -1.189 28.302 29.460 0.051 0.000 1.126 3 W HN 0.355 nan 8.180 nan 0.000 0.545 4 Q N -0.236 119.076 119.800 -0.814 0.000 2.123 4 Q HA -0.142 4.195 4.340 -0.004 0.000 0.199 4 Q C 2.218 178.065 176.000 -0.256 0.000 0.966 4 Q CA 1.433 56.721 55.803 -0.858 0.000 0.845 4 Q CB -0.643 27.331 28.738 -1.273 0.000 0.907 4 Q HN 0.156 nan 8.270 nan 0.000 0.439 5 F N 2.083 121.919 119.950 -0.190 0.000 2.134 5 F HA -0.133 4.393 4.527 -0.003 0.000 0.299 5 F C 2.285 178.043 175.800 -0.070 0.000 1.097 5 F CA 1.394 59.362 58.000 -0.054 0.000 1.264 5 F CB -0.289 38.781 39.000 0.116 0.000 1.001 5 F HN -0.112 nan 8.300 nan 0.000 0.479 6 R N -0.472 120.022 120.500 -0.010 0.000 2.096 6 R HA -0.156 4.181 4.340 -0.004 0.000 0.235 6 R C 2.561 178.840 176.300 -0.034 0.000 1.127 6 R CA 1.643 57.700 56.100 -0.072 0.000 0.968 6 R CB -0.653 29.676 30.300 0.048 0.000 0.861 6 R HN 0.319 nan 8.270 nan 0.000 0.440 7 S N 0.177 115.883 115.700 0.011 0.000 2.368 7 S HA -0.018 4.449 4.470 -0.004 0.000 0.224 7 S C 1.944 176.521 174.600 -0.038 0.000 1.029 7 S CA 0.857 59.083 58.200 0.042 0.000 0.988 7 S CB -0.139 63.147 63.200 0.143 0.000 0.838 7 S HN 0.378 nan 8.310 nan 0.000 0.462 8 L N 0.954 122.088 121.223 -0.147 0.000 2.083 8 L HA -0.076 4.262 4.340 -0.004 0.000 0.209 8 L C 2.377 179.194 176.870 -0.088 0.000 1.083 8 L CA 1.259 56.018 54.840 -0.135 0.000 0.752 8 L CB -0.726 41.261 42.059 -0.120 0.000 0.899 8 L HN 0.379 nan 8.230 nan 0.000 0.433 9 I N -0.015 120.472 120.570 -0.140 0.000 2.226 9 I HA -0.270 3.897 4.170 -0.004 0.000 0.245 9 I C 2.471 178.566 176.117 -0.037 0.000 1.100 9 I CA 1.331 62.540 61.300 -0.152 0.000 1.374 9 I CB -0.267 37.590 38.000 -0.238 0.000 1.057 9 I HN 0.246 nan 8.210 nan 0.000 0.413 10 K N -0.124 120.264 120.400 -0.020 0.000 2.288 10 K HA -0.120 4.197 4.320 -0.004 0.000 0.201 10 K C 2.191 178.799 176.600 0.013 0.000 1.048 10 K CA 0.917 57.203 56.287 -0.002 0.000 0.956 10 K CB -0.332 32.161 32.500 -0.011 0.000 0.746 10 K HN 0.443 nan 8.250 nan 0.000 0.461 11 c N 1.130 119.742 118.600 0.021 0.000 2.489 11 c HA 0.028 4.596 4.570 -0.004 0.000 0.279 11 c C 2.877 176.981 174.090 0.023 0.000 1.266 11 c CA 1.244 57.598 56.329 0.042 0.000 1.707 11 c CB -0.710 41.842 42.510 0.069 0.000 2.059 11 c HN 0.515 nan 8.230 nan 0.000 0.481 12 A N -0.030 122.792 122.820 0.004 0.000 1.969 12 A HA 0.205 4.522 4.320 -0.004 0.000 0.218 12 A C 1.053 178.648 177.584 0.018 0.000 1.169 12 A CA 1.247 53.285 52.037 0.001 0.000 0.635 12 A CB -0.429 18.553 19.000 -0.030 0.000 0.810 12 A HN 0.686 nan 8.150 nan 0.000 0.445 13 I N 0.354 120.941 120.570 0.028 0.000 2.595 13 I HA 0.237 4.404 4.170 -0.004 0.000 0.275 13 I C -2.873 173.258 176.117 0.022 0.000 1.092 13 I CA -2.132 59.196 61.300 0.046 0.000 1.145 13 I CB 1.692 39.757 38.000 0.107 0.000 1.276 13 I HN -0.074 nan 8.210 nan 0.000 0.497 14 P HA 0.059 nan 4.420 nan 0.000 0.264 14 P C 1.074 178.359 177.300 -0.024 0.000 1.183 14 P CA 0.897 63.993 63.100 -0.007 0.000 0.763 14 P CB 0.695 32.395 31.700 0.001 0.000 0.807 15 G N 1.670 110.435 108.800 -0.058 0.000 2.199 15 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.254 15 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.254 15 G C 0.363 175.193 174.900 -0.117 0.000 0.982 15 G CA 0.274 45.330 45.100 -0.074 0.000 0.632 15 G HN 0.795 nan 8.290 nan 0.000 0.529 16 S N 0.168 115.801 115.700 -0.111 0.000 2.592 16 S HA 0.591 5.059 4.470 -0.004 0.000 0.271 16 S C -0.080 174.369 174.600 -0.251 0.000 1.326 16 S CA -0.346 57.797 58.200 -0.095 0.000 1.024 16 S CB 1.087 64.326 63.200 0.064 0.000 0.921 16 S HN 0.365 nan 8.310 nan 0.000 0.527 17 H N 1.972 120.997 119.070 -0.075 0.000 2.541 17 H HA 0.269 4.823 4.556 -0.003 0.000 0.246 17 H C -2.106 173.185 175.328 -0.061 0.000 1.341 17 H CA -1.617 54.398 56.048 -0.054 0.000 1.469 17 H CB 1.052 30.769 29.762 -0.076 0.000 1.472 17 H HN 0.485 nan 8.280 nan 0.000 0.503 18 P HA -0.258 nan 4.420 nan 0.000 0.218 18 P C 1.808 179.172 177.300 0.106 0.000 1.165 18 P CA 1.317 64.517 63.100 0.167 0.000 0.922 18 P CB 0.414 32.166 31.700 0.087 0.000 0.794 19 L N -1.730 119.535 121.223 0.071 0.000 2.042 19 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 19 L C 2.580 179.473 176.870 0.037 0.000 1.076 19 L CA 1.345 56.219 54.840 0.056 0.000 0.749 19 L CB -0.869 41.219 42.059 0.050 0.000 0.893 19 L HN 0.022 nan 8.230 nan 0.000 0.432 20 L N -0.714 120.519 121.223 0.018 0.000 2.072 20 L HA -0.179 4.158 4.340 -0.004 0.000 0.205 20 L C 2.088 178.922 176.870 -0.061 0.000 1.079 20 L CA 1.507 56.338 54.840 -0.016 0.000 0.752 20 L CB -0.241 41.795 42.059 -0.037 0.000 0.906 20 L HN 0.274 nan 8.230 nan 0.000 0.436 21 D N -0.534 119.753 120.400 -0.188 0.000 2.162 21 D HA -0.087 4.551 4.640 -0.004 0.000 0.203 21 D C 1.708 177.683 176.300 -0.541 0.000 0.967 21 D CA 1.405 55.129 54.000 -0.460 0.000 0.840 21 D CB 0.116 40.356 40.800 -0.934 0.000 0.972 21 D HN 0.379 nan 8.370 nan 0.000 0.482 22 F N 0.144 120.100 119.950 0.010 0.000 2.727 22 F HA 0.168 4.693 4.527 -0.002 0.000 0.302 22 F C 0.991 176.801 175.800 0.016 0.000 1.107 22 F CA -0.618 57.336 58.000 -0.077 0.000 1.277 22 F CB -0.127 38.772 39.000 -0.169 0.000 1.079 22 F HN -0.232 nan 8.300 nan 0.000 0.594 23 N N 1.384 120.188 118.700 0.173 0.000 2.530 23 N HA -0.010 4.728 4.740 -0.004 0.000 0.273 23 N C -0.079 175.516 175.510 0.141 0.000 1.173 23 N CA 0.082 53.218 53.050 0.143 0.000 0.967 23 N CB 0.303 38.844 38.487 0.091 0.000 1.109 23 N HN 0.102 nan 8.380 nan 0.000 0.453 24 N N 1.921 120.700 118.700 0.133 0.000 2.696 24 N HA -0.281 4.456 4.740 -0.004 0.000 0.256 24 N C -2.119 173.476 175.510 0.142 0.000 1.031 24 N CA 0.828 53.941 53.050 0.106 0.000 0.730 24 N CB -1.566 36.962 38.487 0.068 0.000 0.894 24 N HN 0.557 nan 8.380 nan 0.000 0.544 25 Y N 0.407 120.723 120.300 0.026 0.000 2.406 25 Y HA 0.568 5.115 4.550 -0.005 0.000 0.340 25 Y C 0.981 176.878 175.900 -0.005 0.000 0.975 25 Y CA 0.647 58.746 58.100 -0.003 0.000 1.056 25 Y CB 1.293 39.743 38.460 -0.017 0.000 1.210 25 Y HN 0.558 nan 8.280 nan 0.000 0.448 26 G N 2.666 111.201 108.800 -0.442 0.000 2.578 26 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.275 26 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.275 26 G C 0.641 175.485 174.900 -0.093 0.000 1.271 26 G CA 0.039 44.973 45.100 -0.276 0.000 0.941 26 G HN 0.977 nan 8.290 nan 0.000 0.564 27 c N -1.442 117.138 118.600 -0.033 0.000 2.590 27 c HA 0.386 4.954 4.570 -0.004 0.000 0.272 27 c C 2.049 175.952 174.090 -0.312 0.000 1.338 27 c CA 1.373 57.621 56.329 -0.136 0.000 1.746 27 c CB -1.000 41.433 42.510 -0.128 0.000 2.020 27 c HN 0.504 nan 8.230 nan 0.000 0.531 28 Y N -1.161 119.180 120.300 0.069 0.000 2.483 28 Y HA 0.235 4.783 4.550 -0.004 0.000 0.258 28 Y C 1.471 177.455 175.900 0.140 0.000 1.083 28 Y CA -0.301 57.859 58.100 0.101 0.000 1.283 28 Y CB -0.254 38.267 38.460 0.102 0.000 1.178 28 Y HN 0.084 nan 8.280 nan 0.000 0.515 29 c N 2.562 121.326 118.600 0.274 0.000 2.595 29 c HA 0.633 5.200 4.570 -0.004 0.000 0.374 29 c C 1.095 175.305 174.090 0.200 0.000 1.250 29 c CA 0.280 56.761 56.329 0.253 0.000 1.595 29 c CB -1.699 40.963 42.510 0.253 0.000 2.257 29 c HN 0.705 nan 8.230 nan 0.000 0.568 30 G N 2.671 111.589 108.800 0.196 0.000 2.369 30 G HA2 0.160 4.117 3.960 -0.004 0.000 0.295 30 G HA3 0.160 4.117 3.960 -0.004 0.000 0.295 30 G C -1.198 173.794 174.900 0.154 0.000 1.298 30 G CA -1.093 44.096 45.100 0.149 0.000 0.940 30 G HN 0.552 nan 8.290 nan 0.000 0.536 31 L N 1.497 122.794 121.223 0.123 0.000 2.499 31 L HA 0.433 4.771 4.340 -0.004 0.000 0.273 31 L C 1.542 178.474 176.870 0.104 0.000 1.195 31 L CA 1.655 56.577 54.840 0.136 0.000 0.882 31 L CB 0.106 42.229 42.059 0.107 0.000 1.133 31 L HN 2.292 nan 8.230 nan 0.000 0.483 32 G N 2.813 111.687 108.800 0.123 0.000 2.698 32 G HA2 0.162 4.119 3.960 -0.004 0.000 0.233 32 G HA3 0.162 4.119 3.960 -0.004 0.000 0.233 32 G C -0.152 174.765 174.900 0.029 0.000 1.352 32 G CA -0.445 44.701 45.100 0.077 0.000 0.879 32 G HN 1.351 nan 8.290 nan 0.000 0.567 33 G N -2.344 106.406 108.800 -0.085 0.000 2.358 33 G HA2 0.775 4.732 3.960 -0.004 0.000 0.301 33 G HA3 0.775 4.732 3.960 -0.004 0.000 0.301 33 G C -0.509 174.116 174.900 -0.459 0.000 1.539 33 G CA 1.012 45.863 45.100 -0.414 0.000 0.893 33 G HN 2.866 nan 8.290 nan 0.000 0.636 34 S N -0.982 114.251 115.700 -0.779 0.000 2.655 34 S HA 0.981 5.449 4.470 -0.004 0.000 0.266 34 S C 0.625 175.103 174.600 -0.204 0.000 1.149 34 S CA 0.438 58.459 58.200 -0.298 0.000 0.818 34 S CB 1.095 64.214 63.200 -0.134 0.000 1.130 34 S HN 3.002 nan 8.310 nan 0.000 0.476 35 G N 0.431 109.252 108.800 0.035 0.000 2.697 35 G HA2 -0.008 3.950 3.960 -0.004 0.000 0.240 35 G HA3 -0.008 3.950 3.960 -0.004 0.000 0.240 35 G C -0.292 174.749 174.900 0.235 0.000 1.346 35 G CA -0.177 44.978 45.100 0.091 0.000 0.887 35 G HN 1.610 nan 8.290 nan 0.000 0.569 36 T N 3.363 118.017 114.554 0.166 0.000 2.806 36 T HA 0.570 4.918 4.350 -0.004 0.000 0.290 36 T C -2.136 172.673 174.700 0.181 0.000 0.966 36 T CA -0.438 61.756 62.100 0.158 0.000 1.060 36 T CB 1.606 70.518 68.868 0.074 0.000 0.927 36 T HN 0.519 nan 8.240 nan 0.000 0.485 37 P HA 0.018 nan 4.420 nan 0.000 0.265 37 P C 1.113 178.431 177.300 0.030 0.000 1.193 37 P CA -0.245 62.947 63.100 0.153 0.000 0.765 37 P CB 0.418 32.142 31.700 0.040 0.000 0.823 38 V N -0.686 119.190 119.914 -0.064 0.000 3.217 38 V HA 0.065 4.182 4.120 -0.004 0.000 0.264 38 V C 0.320 176.337 176.094 -0.129 0.000 1.135 38 V CA 1.248 63.404 62.300 -0.241 0.000 1.142 38 V CB -1.197 30.208 31.823 -0.697 0.000 0.754 38 V HN 0.635 nan 8.190 nan 0.000 0.484 39 D N -2.342 118.063 120.400 0.007 0.000 2.809 39 D HA 0.078 4.715 4.640 -0.004 0.000 0.336 39 D C 0.787 177.144 176.300 0.095 0.000 1.367 39 D CA -0.021 54.039 54.000 0.101 0.000 0.815 39 D CB 0.870 41.810 40.800 0.234 0.000 1.381 39 D HN -0.010 nan 8.370 nan 0.000 0.471 40 E N -0.831 119.423 120.200 0.090 0.000 2.058 40 E HA -0.199 4.148 4.350 -0.004 0.000 0.194 40 E C 1.890 178.535 176.600 0.075 0.000 0.997 40 E CA 1.191 57.633 56.400 0.070 0.000 0.801 40 E CB -0.033 29.704 29.700 0.062 0.000 0.746 40 E HN 0.346 nan 8.360 nan 0.000 0.450 41 L N 1.579 122.848 121.223 0.076 0.000 2.042 41 L HA -0.184 4.154 4.340 -0.004 0.000 0.210 41 L C 1.935 178.827 176.870 0.036 0.000 1.076 41 L CA 2.234 57.069 54.840 -0.009 0.000 0.749 41 L CB -0.604 41.362 42.059 -0.155 0.000 0.893 41 L HN 0.139 nan 8.230 nan 0.000 0.432 42 D N -0.675 119.825 120.400 0.167 0.000 2.178 42 D HA -0.169 4.468 4.640 -0.004 0.000 0.201 42 D C 2.274 178.651 176.300 0.129 0.000 0.980 42 D CA 1.007 55.130 54.000 0.204 0.000 0.842 42 D CB 0.041 40.957 40.800 0.193 0.000 0.948 42 D HN 0.329 nan 8.370 nan 0.000 0.472 43 R N -0.575 119.966 120.500 0.069 0.000 2.115 43 R HA -0.043 4.294 4.340 -0.004 0.000 0.230 43 R C 2.508 178.831 176.300 0.038 0.000 1.111 43 R CA 0.875 56.977 56.100 0.003 0.000 0.976 43 R CB -0.426 29.875 30.300 0.002 0.000 0.870 43 R HN 0.296 nan 8.270 nan 0.000 0.445 44 c N -0.314 118.354 118.600 0.113 0.000 2.425 44 c HA -0.138 4.429 4.570 -0.004 0.000 0.277 44 c C 2.851 177.108 174.090 0.279 0.000 1.280 44 c CA 0.314 56.767 56.329 0.208 0.000 1.744 44 c CB -0.776 41.958 42.510 0.374 0.000 1.989 44 c HN 0.609 nan 8.230 nan 0.000 0.491 45 c N 0.076 118.848 118.600 0.288 0.000 2.457 45 c HA -0.082 4.486 4.570 -0.004 0.000 0.278 45 c C 2.643 176.870 174.090 0.229 0.000 1.309 45 c CA 0.954 57.479 56.329 0.326 0.000 1.735 45 c CB -1.392 41.313 42.510 0.325 0.000 1.992 45 c HN 0.688 nan 8.230 nan 0.000 0.493 46 E N 0.928 121.150 120.200 0.038 0.000 2.077 46 E HA -0.206 4.142 4.350 -0.004 0.000 0.193 46 E C 1.867 178.415 176.600 -0.087 0.000 0.989 46 E CA 1.683 57.928 56.400 -0.260 0.000 0.800 46 E CB -0.103 29.140 29.700 -0.761 0.000 0.746 46 E HN 0.551 nan 8.360 nan 0.000 0.452 47 T N 0.352 114.887 114.554 -0.032 0.000 2.746 47 T HA -0.190 4.157 4.350 -0.004 0.000 0.267 47 T C 1.636 176.341 174.700 0.007 0.000 1.039 47 T CA 1.340 63.431 62.100 -0.015 0.000 1.142 47 T CB -0.443 68.422 68.868 -0.004 0.000 0.866 47 T HN 0.361 nan 8.240 nan 0.000 0.444 48 H N 1.215 120.257 119.070 -0.047 0.000 2.387 48 H HA -0.095 4.459 4.556 -0.004 0.000 0.299 48 H C 1.629 176.875 175.328 -0.137 0.000 1.090 48 H CA 1.539 57.505 56.048 -0.136 0.000 1.332 48 H CB -0.087 29.581 29.762 -0.158 0.000 1.386 48 H HN 0.245 nan 8.280 nan 0.000 0.516 49 D N 0.008 120.435 120.400 0.046 0.000 2.097 49 D HA -0.134 4.503 4.640 -0.004 0.000 0.195 49 D C 2.560 178.881 176.300 0.036 0.000 0.989 49 D CA 1.112 55.152 54.000 0.067 0.000 0.827 49 D CB -0.751 40.170 40.800 0.202 0.000 0.966 49 D HN 0.330 nan 8.370 nan 0.000 0.456 50 c N -0.017 118.594 118.600 0.018 0.000 2.429 50 c HA -0.127 4.440 4.570 -0.004 0.000 0.277 50 c C 3.039 177.150 174.090 0.034 0.000 1.262 50 c CA 0.157 56.498 56.329 0.021 0.000 1.733 50 c CB -0.901 41.608 42.510 -0.001 0.000 2.010 50 c HN 0.493 nan 8.230 nan 0.000 0.483 51 c N -0.417 118.182 118.600 -0.001 0.000 2.429 51 c HA -0.140 4.428 4.570 -0.004 0.000 0.277 51 c C 2.566 176.772 174.090 0.194 0.000 1.262 51 c CA 1.003 57.370 56.329 0.064 0.000 1.733 51 c CB -1.477 40.971 42.510 -0.103 0.000 2.010 51 c HN 0.664 nan 8.230 nan 0.000 0.483 52 Y N 0.980 121.154 120.300 -0.209 0.000 2.293 52 Y HA -0.055 4.492 4.550 -0.004 0.000 0.291 52 Y C 2.687 178.513 175.900 -0.123 0.000 1.137 52 Y CA 1.558 59.533 58.100 -0.209 0.000 1.202 52 Y CB -0.826 37.454 38.460 -0.300 0.000 0.990 52 Y HN 0.383 nan 8.280 nan 0.000 0.537 53 R N 0.363 120.906 120.500 0.072 0.000 2.081 53 R HA -0.157 4.180 4.340 -0.004 0.000 0.235 53 R C 1.364 177.633 176.300 -0.052 0.000 1.131 53 R CA 1.919 58.025 56.100 0.010 0.000 0.960 53 R CB -0.169 30.148 30.300 0.028 0.000 0.856 53 R HN 0.221 nan 8.270 nan 0.000 0.436 54 D N 0.424 120.806 120.400 -0.031 0.000 2.123 54 D HA -0.070 4.567 4.640 -0.004 0.000 0.200 54 D C 1.776 177.850 176.300 -0.376 0.000 0.976 54 D CA 1.427 55.356 54.000 -0.118 0.000 0.831 54 D CB -0.307 40.522 40.800 0.048 0.000 0.974 54 D HN 0.348 nan 8.370 nan 0.000 0.469 55 A N 1.179 123.774 122.820 -0.374 0.000 1.948 55 A HA -0.254 4.064 4.320 -0.004 0.000 0.220 55 A C 2.031 179.367 177.584 -0.413 0.000 1.177 55 A CA 1.611 53.299 52.037 -0.582 0.000 0.636 55 A CB -0.423 18.412 19.000 -0.275 0.000 0.815 55 A HN 0.176 nan 8.150 nan 0.000 0.449 56 K N -0.230 119.998 120.400 -0.288 0.000 2.057 56 K HA -0.082 4.235 4.320 -0.004 0.000 0.206 56 K C 1.064 177.521 176.600 -0.239 0.000 1.050 56 K CA 1.293 57.437 56.287 -0.237 0.000 0.935 56 K CB -0.214 32.180 32.500 -0.177 0.000 0.715 56 K HN 0.418 nan 8.250 nan 0.000 0.439 57 N N 1.125 119.688 118.700 -0.228 0.000 2.521 57 N HA -0.049 4.688 4.740 -0.004 0.000 0.188 57 N C 0.072 175.454 175.510 -0.213 0.000 1.146 57 N CA 0.212 53.144 53.050 -0.197 0.000 0.893 57 N CB -0.037 38.358 38.487 -0.152 0.000 0.975 57 N HN 0.054 nan 8.380 nan 0.000 0.451 58 L N 1.487 122.537 121.223 -0.290 0.000 2.367 58 L HA 0.030 4.368 4.340 -0.004 0.000 0.275 58 L C 1.467 178.238 176.870 -0.166 0.000 1.129 58 L CA 0.194 54.863 54.840 -0.285 0.000 0.839 58 L CB 0.793 42.583 42.059 -0.449 0.000 1.133 58 L HN -0.071 nan 8.230 nan 0.000 0.453 59 D N 1.119 121.456 120.400 -0.105 0.000 2.158 59 D HA -0.223 4.414 4.640 -0.004 0.000 0.197 59 D C 1.884 178.173 176.300 -0.019 0.000 0.995 59 D CA 1.864 55.843 54.000 -0.036 0.000 0.846 59 D CB 0.343 41.131 40.800 -0.021 0.000 0.941 59 D HN 0.626 nan 8.370 nan 0.000 0.456 60 S N -1.891 113.780 115.700 -0.049 0.000 2.453 60 S HA -0.050 4.418 4.470 -0.004 0.000 0.231 60 S C 1.864 176.443 174.600 -0.034 0.000 1.005 60 S CA 0.927 59.110 58.200 -0.029 0.000 0.949 60 S CB -0.309 62.873 63.200 -0.031 0.000 0.774 60 S HN 0.506 nan 8.310 nan 0.000 0.510 61 c N 0.676 119.227 118.600 -0.081 0.000 2.535 61 c HA 0.332 4.900 4.570 -0.004 0.000 0.310 61 c C 2.229 176.267 174.090 -0.086 0.000 1.344 61 c CA -0.459 55.811 56.329 -0.097 0.000 1.831 61 c CB -0.723 41.680 42.510 -0.178 0.000 2.284 61 c HN 0.582 nan 8.230 nan 0.000 0.523 62 K N 0.971 121.307 120.400 -0.106 0.000 2.063 62 K HA -0.309 4.009 4.320 -0.004 0.000 0.225 62 K C 1.135 177.541 176.600 -0.323 0.000 0.954 62 K CA 2.504 58.669 56.287 -0.204 0.000 0.988 62 K CB -0.628 31.836 32.500 -0.059 0.000 0.842 62 K HN 0.476 nan 8.250 nan 0.000 0.475 63 F N -0.444 119.478 119.950 -0.046 0.000 2.731 63 F HA 0.186 4.710 4.527 -0.004 0.000 0.298 63 F C 1.887 177.670 175.800 -0.028 0.000 1.106 63 F CA 0.027 58.007 58.000 -0.033 0.000 1.329 63 F CB 0.078 39.063 39.000 -0.025 0.000 1.100 63 F HN -0.035 nan 8.300 nan 0.000 0.592 64 L N -0.678 120.621 121.223 0.128 0.000 2.095 64 L HA 0.045 4.383 4.340 -0.004 0.000 0.204 64 L C 0.191 177.074 176.870 0.021 0.000 1.080 64 L CA 0.662 55.542 54.840 0.067 0.000 0.759 64 L CB -0.126 41.962 42.059 0.047 0.000 0.914 64 L HN -0.214 nan 8.230 nan 0.000 0.439 65 V N -0.424 119.478 119.914 -0.020 0.000 2.305 65 V HA 0.156 4.273 4.120 -0.004 0.000 0.275 65 V C -0.267 175.774 176.094 -0.088 0.000 1.020 65 V CA -0.402 61.867 62.300 -0.052 0.000 0.811 65 V CB 1.222 32.997 31.823 -0.080 0.000 1.031 65 V HN 0.035 nan 8.190 nan 0.000 0.439 66 D N 2.161 122.525 120.400 -0.060 0.000 2.213 66 D HA 0.007 4.644 4.640 -0.004 0.000 0.205 66 D C 0.854 177.117 176.300 -0.062 0.000 0.961 66 D CA 1.172 55.130 54.000 -0.071 0.000 0.853 66 D CB 0.219 40.997 40.800 -0.037 0.000 0.967 66 D HN 0.499 nan 8.370 nan 0.000 0.496 67 N N -0.462 118.215 118.700 -0.039 0.000 2.531 67 N HA 0.197 4.934 4.740 -0.004 0.000 0.268 67 N C -2.333 173.129 175.510 -0.081 0.000 1.023 67 N CA -1.979 51.061 53.050 -0.016 0.000 0.896 67 N CB 2.064 40.598 38.487 0.079 0.000 1.233 67 N HN -0.275 nan 8.380 nan 0.000 0.512 68 P HA -0.069 nan 4.420 nan 0.000 0.223 68 P C 0.390 177.521 177.300 -0.282 0.000 1.144 68 P CA 1.026 63.838 63.100 -0.480 0.000 0.783 68 P CB 0.046 31.011 31.700 -1.226 0.000 0.771 69 Y N -0.714 119.608 120.300 0.037 0.000 2.583 69 Y HA -0.017 4.531 4.550 -0.004 0.000 0.293 69 Y C 1.919 177.869 175.900 0.084 0.000 1.157 69 Y CA 1.102 59.282 58.100 0.133 0.000 1.315 69 Y CB -1.135 37.453 38.460 0.215 0.000 1.021 69 Y HN 0.090 nan 8.280 nan 0.000 0.536 70 T N -3.999 110.659 114.554 0.174 0.000 3.044 70 T HA 0.148 4.495 4.350 -0.004 0.000 0.260 70 T C 0.235 174.981 174.700 0.078 0.000 1.019 70 T CA -0.178 62.003 62.100 0.135 0.000 0.921 70 T CB 0.061 68.996 68.868 0.112 0.000 1.053 70 T HN -0.053 nan 8.240 nan 0.000 0.533 71 E N 3.245 123.464 120.200 0.032 0.000 2.081 71 E HA 0.415 4.763 4.350 -0.004 0.000 0.281 71 E C -0.126 176.456 176.600 -0.029 0.000 0.986 71 E CA -0.459 55.947 56.400 0.009 0.000 0.796 71 E CB 0.829 30.518 29.700 -0.018 0.000 1.085 71 E HN 0.439 nan 8.360 nan 0.000 0.398 72 S N 3.808 119.492 115.700 -0.026 0.000 2.565 72 S HA 0.537 5.004 4.470 -0.004 0.000 0.274 72 S C -0.356 174.205 174.600 -0.066 0.000 1.309 72 S CA -0.611 57.506 58.200 -0.138 0.000 1.043 72 S CB 0.313 63.525 63.200 0.021 0.000 0.939 72 S HN 0.454 nan 8.310 nan 0.000 0.504 73 Y N -0.599 119.714 120.300 0.022 0.000 2.665 73 Y HA 0.816 5.363 4.550 -0.004 0.000 0.336 73 Y C -0.119 175.840 175.900 0.097 0.000 1.085 73 Y CA -1.722 56.402 58.100 0.041 0.000 1.096 73 Y CB 0.798 39.263 38.460 0.009 0.000 1.301 73 Y HN 0.639 nan 8.280 nan 0.000 0.493 74 S N 1.204 117.133 115.700 0.382 0.000 2.462 74 S HA 0.708 5.176 4.470 -0.004 0.000 0.294 74 S C -1.357 173.447 174.600 0.342 0.000 1.144 74 S CA -0.333 58.029 58.200 0.269 0.000 1.088 74 S CB -0.266 63.014 63.200 0.133 0.000 1.009 74 S HN 0.820 nan 8.310 nan 0.000 0.484 75 Y N 1.268 121.664 120.300 0.159 0.000 2.705 75 Y HA 0.799 5.346 4.550 -0.004 0.000 0.332 75 Y C -0.909 175.040 175.900 0.082 0.000 1.221 75 Y CA -0.927 57.240 58.100 0.111 0.000 1.059 75 Y CB 0.826 39.380 38.460 0.158 0.000 1.298 75 Y HN 0.628 nan 8.280 nan 0.000 0.459 76 S N 0.623 116.269 115.700 -0.089 0.000 2.556 76 S HA 0.664 5.132 4.470 -0.004 0.000 0.271 76 S C -1.763 172.906 174.600 0.114 0.000 1.135 76 S CA -0.606 57.492 58.200 -0.171 0.000 0.858 76 S CB 1.305 64.455 63.200 -0.084 0.000 1.114 76 S HN 1.495 nan 8.310 nan 0.000 0.468 77 c N 2.108 120.767 118.600 0.099 0.000 2.408 77 c HA 0.891 5.458 4.570 -0.004 0.000 0.321 77 c C -0.366 173.768 174.090 0.073 0.000 1.245 77 c CA 0.091 56.508 56.329 0.146 0.000 1.523 77 c CB 0.527 43.165 42.510 0.214 0.000 2.178 77 c HN 1.062 nan 8.230 nan 0.000 0.488 78 S N 4.911 120.646 115.700 0.058 0.000 2.736 78 S HA 0.467 4.934 4.470 -0.004 0.000 0.285 78 S C -0.541 174.078 174.600 0.031 0.000 1.163 78 S CA -0.337 57.885 58.200 0.037 0.000 1.025 78 S CB 0.154 63.369 63.200 0.025 0.000 1.030 78 S HN 1.023 nan 8.310 nan 0.000 0.486 79 N N 2.994 121.711 118.700 0.028 0.000 2.705 79 N HA -0.180 4.557 4.740 -0.004 0.000 0.255 79 N C 0.622 176.145 175.510 0.023 0.000 1.008 79 N CA 2.022 55.085 53.050 0.022 0.000 0.742 79 N CB -1.830 36.667 38.487 0.017 0.000 0.906 79 N HN 1.392 nan 8.380 nan 0.000 0.541 80 T N -5.321 109.250 114.554 0.029 0.000 6.387 80 T HA -0.388 3.960 4.350 -0.004 0.000 0.290 80 T C -0.112 174.603 174.700 0.025 0.000 1.901 80 T CA 1.701 63.817 62.100 0.027 0.000 3.035 80 T CB -1.510 67.370 68.868 0.020 0.000 1.917 80 T HN 0.710 nan 8.240 nan 0.000 1.121 81 E N 0.811 121.030 120.200 0.030 0.000 2.156 81 E HA 0.611 4.959 4.350 -0.004 0.000 0.279 81 E C 0.078 176.705 176.600 0.046 0.000 0.965 81 E CA -1.100 55.316 56.400 0.026 0.000 0.789 81 E CB 0.478 30.190 29.700 0.020 0.000 1.098 81 E HN 0.489 nan 8.360 nan 0.000 0.397 82 I N 4.150 124.742 120.570 0.037 0.000 2.353 82 I HA 0.293 4.460 4.170 -0.004 0.000 0.293 82 I C -0.152 175.995 176.117 0.051 0.000 0.992 82 I CA -0.381 60.956 61.300 0.063 0.000 1.268 82 I CB 1.341 39.350 38.000 0.015 0.000 1.387 82 I HN 0.547 nan 8.210 nan 0.000 0.478 83 T N 5.210 119.821 114.554 0.095 0.000 2.841 83 T HA 0.288 4.635 4.350 -0.004 0.000 0.285 83 T C -0.545 174.205 174.700 0.082 0.000 0.991 83 T CA -0.261 61.873 62.100 0.057 0.000 0.966 83 T CB 1.064 69.957 68.868 0.042 0.000 0.962 83 T HN 0.555 nan 8.240 nan 0.000 0.438 84 c N 4.544 123.155 118.600 0.018 0.000 2.225 84 c HA 0.329 4.897 4.570 -0.004 0.000 0.328 84 c C 1.113 175.212 174.090 0.014 0.000 1.187 84 c CA -1.177 55.154 56.329 0.003 0.000 1.665 84 c CB -1.567 40.878 42.510 -0.107 0.000 2.253 84 c HN 0.864 nan 8.230 nan 0.000 0.497 85 N N 1.520 120.249 118.700 0.049 0.000 2.407 85 N HA 0.004 4.742 4.740 -0.004 0.000 0.250 85 N C 1.301 176.825 175.510 0.023 0.000 1.236 85 N CA 0.160 53.230 53.050 0.033 0.000 0.879 85 N CB 0.691 39.203 38.487 0.040 0.000 1.088 85 N HN 0.809 nan 8.380 nan 0.000 0.450 86 S N 1.814 117.522 115.700 0.013 0.000 2.442 86 S HA -0.213 4.254 4.470 -0.004 0.000 0.236 86 S C 1.426 176.036 174.600 0.017 0.000 1.007 86 S CA 0.868 59.074 58.200 0.010 0.000 0.965 86 S CB -0.271 62.932 63.200 0.005 0.000 0.773 86 S HN 0.709 nan 8.310 nan 0.000 0.504 87 K N 1.592 122.006 120.400 0.025 0.000 2.360 87 K HA -0.035 4.283 4.320 -0.004 0.000 0.201 87 K C 0.219 176.842 176.600 0.038 0.000 1.046 87 K CA 0.719 57.024 56.287 0.029 0.000 0.945 87 K CB -0.780 31.739 32.500 0.032 0.000 0.750 87 K HN 0.413 nan 8.250 nan 0.000 0.464 88 N N 2.476 121.203 118.700 0.045 0.000 2.407 88 N HA -0.069 4.668 4.740 -0.004 0.000 0.250 88 N C -0.273 175.261 175.510 0.040 0.000 1.236 88 N CA -0.249 52.834 53.050 0.056 0.000 0.879 88 N CB 0.329 38.847 38.487 0.053 0.000 1.088 88 N HN 0.369 nan 8.380 nan 0.000 0.450 89 N N 1.070 119.796 118.700 0.043 0.000 2.364 89 N HA 0.232 4.969 4.740 -0.004 0.000 0.264 89 N C 0.740 176.269 175.510 0.032 0.000 1.263 89 N CA -0.354 52.716 53.050 0.032 0.000 0.959 89 N CB 0.168 38.673 38.487 0.029 0.000 1.204 89 N HN 0.460 nan 8.380 nan 0.000 0.550 90 A N -0.536 122.299 122.820 0.026 0.000 1.883 90 A HA -0.205 4.112 4.320 -0.004 0.000 0.217 90 A C 2.437 180.047 177.584 0.043 0.000 1.186 90 A CA 1.895 53.952 52.037 0.032 0.000 0.624 90 A CB -1.441 17.569 19.000 0.016 0.000 0.822 90 A HN 0.830 nan 8.150 nan 0.000 0.444 91 c N -0.183 118.426 118.600 0.015 0.000 2.446 91 c HA -0.063 4.505 4.570 -0.004 0.000 0.277 91 c C 2.570 176.680 174.090 0.034 0.000 1.275 91 c CA 1.442 57.769 56.329 -0.004 0.000 1.727 91 c CB -1.364 41.127 42.510 -0.031 0.000 2.010 91 c HN 0.701 nan 8.230 nan 0.000 0.486 92 E N 0.873 121.103 120.200 0.050 0.000 2.072 92 E HA -0.098 4.250 4.350 -0.004 0.000 0.191 92 E C 2.439 179.065 176.600 0.044 0.000 0.985 92 E CA 1.303 57.757 56.400 0.090 0.000 0.801 92 E CB -0.305 29.465 29.700 0.117 0.000 0.750 92 E HN 0.741 nan 8.360 nan 0.000 0.452 93 A N 1.082 123.917 122.820 0.025 0.000 1.902 93 A HA -0.186 4.131 4.320 -0.004 0.000 0.217 93 A C 1.983 179.528 177.584 -0.065 0.000 1.181 93 A CA 1.051 53.068 52.037 -0.033 0.000 0.623 93 A CB -0.727 18.270 19.000 -0.004 0.000 0.818 93 A HN 0.289 nan 8.150 nan 0.000 0.443 94 F N 0.766 120.639 119.950 -0.129 0.000 2.102 94 F HA -0.179 4.346 4.527 -0.004 0.000 0.298 94 F C 2.040 177.723 175.800 -0.194 0.000 1.105 94 F CA 1.552 59.465 58.000 -0.145 0.000 1.239 94 F CB -0.028 38.895 39.000 -0.128 0.000 0.991 94 F HN 0.135 nan 8.300 nan 0.000 0.474 95 I N -0.475 120.118 120.570 0.039 0.000 2.179 95 I HA -0.326 3.842 4.170 -0.004 0.000 0.242 95 I C 2.916 178.851 176.117 -0.302 0.000 1.088 95 I CA 1.309 62.551 61.300 -0.096 0.000 1.357 95 I CB -1.974 35.987 38.000 -0.065 0.000 1.051 95 I HN 0.374 nan 8.210 nan 0.000 0.409 96 c N 1.502 119.732 118.600 -0.618 0.000 2.413 96 c HA -0.230 4.338 4.570 -0.004 0.000 0.276 96 c C 2.704 176.447 174.090 -0.580 0.000 1.236 96 c CA 1.685 57.319 56.329 -1.158 0.000 1.735 96 c CB -1.401 40.461 42.510 -1.079 0.000 2.031 96 c HN 0.519 nan 8.230 nan 0.000 0.474 97 N N -0.437 118.010 118.700 -0.421 0.000 2.166 97 N HA -0.122 4.615 4.740 -0.004 0.000 0.186 97 N C 1.759 177.069 175.510 -0.332 0.000 1.019 97 N CA 1.966 54.806 53.050 -0.351 0.000 0.856 97 N CB -0.426 37.840 38.487 -0.368 0.000 0.993 97 N HN 0.625 nan 8.380 nan 0.000 0.426 98 c N 0.364 118.756 118.600 -0.348 0.000 2.413 98 c HA -0.104 4.464 4.570 -0.004 0.000 0.276 98 c C 2.135 176.113 174.090 -0.186 0.000 1.236 98 c CA 0.659 56.827 56.329 -0.269 0.000 1.735 98 c CB -0.956 41.447 42.510 -0.179 0.000 2.031 98 c HN 0.510 nan 8.230 nan 0.000 0.474 99 D N -0.078 120.186 120.400 -0.226 0.000 2.117 99 D HA -0.118 4.520 4.640 -0.004 0.000 0.197 99 D C 2.299 178.508 176.300 -0.153 0.000 0.987 99 D CA 0.952 54.767 54.000 -0.308 0.000 0.829 99 D CB -0.518 40.142 40.800 -0.234 0.000 0.961 99 D HN 0.479 nan 8.370 nan 0.000 0.460 100 R N 0.570 120.953 120.500 -0.195 0.000 2.073 100 R HA -0.114 4.223 4.340 -0.004 0.000 0.234 100 R C 1.733 177.942 176.300 -0.152 0.000 1.134 100 R CA 1.263 57.268 56.100 -0.159 0.000 0.952 100 R CB -0.000 30.196 30.300 -0.172 0.000 0.850 100 R HN 0.084 nan 8.270 nan 0.000 0.433 101 N N 0.565 119.167 118.700 -0.164 0.000 2.120 101 N HA -0.147 4.590 4.740 -0.004 0.000 0.188 101 N C 1.638 177.047 175.510 -0.168 0.000 1.024 101 N CA 1.521 54.485 53.050 -0.144 0.000 0.852 101 N CB -0.367 38.034 38.487 -0.142 0.000 1.003 101 N HN 0.340 nan 8.380 nan 0.000 0.424 102 A N 1.160 123.855 122.820 -0.208 0.000 1.877 102 A HA 0.002 4.320 4.320 -0.004 0.000 0.216 102 A C 2.403 179.517 177.584 -0.784 0.000 1.186 102 A CA 2.002 53.782 52.037 -0.429 0.000 0.620 102 A CB -0.908 17.850 19.000 -0.404 0.000 0.822 102 A HN 0.314 nan 8.150 nan 0.000 0.443 103 A N -0.089 122.431 122.820 -0.500 0.000 1.908 103 A HA -0.130 4.187 4.320 -0.004 0.000 0.218 103 A C 2.139 179.573 177.584 -0.250 0.000 1.181 103 A CA 1.676 53.449 52.037 -0.441 0.000 0.627 103 A CB -0.634 18.244 19.000 -0.204 0.000 0.818 103 A HN 0.523 nan 8.150 nan 0.000 0.445 104 I N -1.235 119.235 120.570 -0.166 0.000 2.202 104 I HA -0.274 3.893 4.170 -0.004 0.000 0.242 104 I C 2.687 178.784 176.117 -0.033 0.000 1.091 104 I CA 1.165 62.418 61.300 -0.078 0.000 1.368 104 I CB -0.554 37.407 38.000 -0.066 0.000 1.058 104 I HN 0.534 nan 8.210 nan 0.000 0.410 105 c N 1.052 119.627 118.600 -0.041 0.000 2.398 105 c HA -0.246 4.321 4.570 -0.004 0.000 0.276 105 c C 2.855 177.050 174.090 0.175 0.000 1.222 105 c CA 0.888 57.250 56.329 0.056 0.000 1.746 105 c CB -1.097 41.456 42.510 0.071 0.000 2.039 105 c HN 0.427 nan 8.230 nan 0.000 0.470 106 F N 2.188 122.050 119.950 -0.147 0.000 2.095 106 F HA -0.121 4.404 4.527 -0.004 0.000 0.298 106 F C 2.922 178.669 175.800 -0.088 0.000 1.104 106 F CA 1.876 59.739 58.000 -0.229 0.000 1.232 106 F CB -1.573 37.071 39.000 -0.593 0.000 0.987 106 F HN 0.416 nan 8.300 nan 0.000 0.475 107 S N -0.669 115.112 115.700 0.134 0.000 2.442 107 S HA -0.129 4.338 4.470 -0.004 0.000 0.236 107 S C 1.611 176.262 174.600 0.084 0.000 1.007 107 S CA 0.872 59.131 58.200 0.098 0.000 0.965 107 S CB -0.254 62.976 63.200 0.050 0.000 0.773 107 S HN 0.206 nan 8.310 nan 0.000 0.504 108 K N 1.296 121.742 120.400 0.076 0.000 2.358 108 K HA 0.488 4.806 4.320 -0.004 0.000 0.197 108 K C 0.466 177.107 176.600 0.069 0.000 1.025 108 K CA 0.380 56.703 56.287 0.061 0.000 1.104 108 K CB 0.419 32.944 32.500 0.041 0.000 0.855 108 K HN 0.490 nan 8.250 nan 0.000 0.531 109 A N 2.518 125.390 122.820 0.088 0.000 2.303 109 A HA 0.586 4.903 4.320 -0.004 0.000 0.317 109 A C -2.454 175.187 177.584 0.096 0.000 1.149 109 A CA -1.393 50.692 52.037 0.081 0.000 0.822 109 A CB 0.342 19.387 19.000 0.074 0.000 1.131 109 A HN -0.097 nan 8.150 nan 0.000 0.493 110 P HA 0.215 nan 4.420 nan 0.000 0.272 110 P C -1.313 176.064 177.300 0.128 0.000 1.223 110 P CA 0.322 63.482 63.100 0.100 0.000 0.784 110 P CB 0.205 31.947 31.700 0.070 0.000 0.923 111 Y N 2.453 122.771 120.300 0.030 0.000 2.334 111 Y HA 0.338 4.885 4.550 -0.004 0.000 0.336 111 Y C -0.338 175.597 175.900 0.058 0.000 0.960 111 Y CA -0.522 57.594 58.100 0.026 0.000 1.164 111 Y CB 0.726 39.169 38.460 -0.029 0.000 1.155 111 Y HN 0.264 nan 8.280 nan 0.000 0.478 112 N N 7.147 125.757 118.700 -0.150 0.000 2.558 112 N HA 0.156 4.893 4.740 -0.004 0.000 0.242 112 N C 0.423 175.825 175.510 -0.181 0.000 0.979 112 N CA -0.359 52.599 53.050 -0.154 0.000 0.931 112 N CB 1.618 39.896 38.487 -0.349 0.000 1.122 112 N HN 0.746 nan 8.380 nan 0.000 0.508 113 K N 1.089 121.492 120.400 0.005 0.000 2.160 113 K HA -0.193 4.125 4.320 -0.004 0.000 0.206 113 K C 1.382 177.943 176.600 -0.065 0.000 1.047 113 K CA 1.197 57.526 56.287 0.070 0.000 0.930 113 K CB 0.208 32.770 32.500 0.102 0.000 0.720 113 K HN 0.543 nan 8.250 nan 0.000 0.450 114 E N 0.519 120.619 120.200 -0.167 0.000 2.333 114 E HA -0.201 4.146 4.350 -0.004 0.000 0.198 114 E C 0.907 177.412 176.600 -0.157 0.000 1.007 114 E CA 1.391 57.684 56.400 -0.178 0.000 0.845 114 E CB -0.484 29.081 29.700 -0.225 0.000 0.766 114 E HN 0.637 nan 8.360 nan 0.000 0.507 115 H N 0.172 119.040 119.070 -0.336 0.000 2.551 115 H HA 0.207 4.761 4.556 -0.004 0.000 0.271 115 H C 0.461 175.337 175.328 -0.754 0.000 0.984 115 H CA -0.405 55.294 56.048 -0.583 0.000 1.164 115 H CB 0.605 29.894 29.762 -0.789 0.000 1.437 115 H HN -0.045 nan 8.280 nan 0.000 0.550 116 K N 1.429 121.635 120.400 -0.323 0.000 2.270 116 K HA 0.010 4.328 4.320 -0.004 0.000 0.276 116 K C -0.185 176.372 176.600 -0.072 0.000 1.023 116 K CA -0.157 56.052 56.287 -0.130 0.000 0.955 116 K CB 0.334 32.884 32.500 0.084 0.000 0.975 116 K HN 0.356 nan 8.250 nan 0.000 0.471 117 N N 2.042 120.726 118.700 -0.027 0.000 2.705 117 N HA -0.239 4.499 4.740 -0.004 0.000 0.255 117 N C -0.615 174.884 175.510 -0.018 0.000 1.008 117 N CA -0.129 52.917 53.050 -0.008 0.000 0.742 117 N CB -0.870 37.622 38.487 0.010 0.000 0.906 117 N HN 0.480 nan 8.380 nan 0.000 0.541 118 L N 0.473 121.669 121.223 -0.046 0.000 2.452 118 L HA 0.061 4.398 4.340 -0.004 0.000 0.267 118 L C 0.957 177.854 176.870 0.046 0.000 1.188 118 L CA 0.013 54.852 54.840 -0.002 0.000 0.821 118 L CB 0.446 42.473 42.059 -0.054 0.000 1.102 118 L HN 0.138 nan 8.230 nan 0.000 0.470 119 D N 0.933 121.408 120.400 0.126 0.000 2.470 119 D HA -0.013 4.624 4.640 -0.004 0.000 0.226 119 D C 1.374 177.679 176.300 0.008 0.000 1.196 119 D CA -0.041 53.985 54.000 0.043 0.000 0.979 119 D CB 0.722 41.525 40.800 0.004 0.000 1.059 119 D HN 0.609 nan 8.370 nan 0.000 0.515 120 T N 0.915 115.462 114.554 -0.012 0.000 2.803 120 T HA -0.216 4.132 4.350 -0.004 0.000 0.269 120 T C 1.607 176.264 174.700 -0.070 0.000 1.052 120 T CA 0.964 63.042 62.100 -0.036 0.000 1.136 120 T CB -0.134 68.700 68.868 -0.055 0.000 0.864 120 T HN 0.301 nan 8.240 nan 0.000 0.467 121 K N 0.689 121.037 120.400 -0.087 0.000 2.283 121 K HA 0.042 4.359 4.320 -0.004 0.000 0.202 121 K C 2.372 178.878 176.600 -0.156 0.000 1.048 121 K CA 0.947 57.174 56.287 -0.100 0.000 0.948 121 K CB -0.040 32.410 32.500 -0.084 0.000 0.742 121 K HN 0.462 nan 8.250 nan 0.000 0.458 122 K N -0.360 119.882 120.400 -0.262 0.000 2.287 122 K HA -0.001 4.317 4.320 -0.004 0.000 0.199 122 K C 0.689 176.970 176.600 -0.532 0.000 1.061 122 K CA 0.532 56.532 56.287 -0.479 0.000 0.976 122 K CB 0.378 32.412 32.500 -0.777 0.000 0.898 122 K HN 0.010 nan 8.250 nan 0.000 0.492 123 Y N -0.826 119.444 120.300 -0.050 0.000 2.507 123 Y HA 0.225 4.772 4.550 -0.005 0.000 0.254 123 Y C 0.347 176.208 175.900 -0.065 0.000 1.171 123 Y CA -0.604 57.462 58.100 -0.058 0.000 1.238 123 Y CB 0.545 38.961 38.460 -0.074 0.000 1.148 123 Y HN 0.032 nan 8.280 nan 0.000 0.525 124 c N 0.879 119.494 118.600 0.025 0.000 2.778 124 c HA 0.297 4.864 4.570 -0.004 0.000 0.252 124 c C 0.507 174.581 174.090 -0.028 0.000 1.693 124 c CA -1.210 55.111 56.329 -0.014 0.000 1.724 124 c CB -1.400 41.066 42.510 -0.074 0.000 3.153 124 c HN 0.200 nan 8.230 nan 0.000 0.493 125 K N 1.332 121.725 120.400 -0.013 0.000 2.126 125 K HA 0.580 4.897 4.320 -0.004 0.000 0.257 125 K C 0.832 177.437 176.600 0.008 0.000 1.007 125 K CA 0.791 57.070 56.287 -0.014 0.000 0.928 125 K CB 0.629 33.117 32.500 -0.019 0.000 1.013 125 K HN 0.538 nan 8.250 nan 0.000 0.473 126 G N 1.099 109.905 108.800 0.010 0.000 2.760 126 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.246 126 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.246 126 G C -1.325 173.601 174.900 0.044 0.000 1.359 126 G CA -0.491 44.624 45.100 0.025 0.000 0.861 126 G HN 0.739 nan 8.290 nan 0.000 0.541 127 E N -1.417 118.819 120.200 0.059 0.000 2.263 127 E HA 0.601 4.949 4.350 -0.004 0.000 0.268 127 E C -0.464 176.193 176.600 0.096 0.000 0.884 127 E CA -0.481 55.974 56.400 0.092 0.000 0.766 127 E CB 1.892 31.636 29.700 0.074 0.000 1.196 127 E HN 0.736 nan 8.360 nan 0.000 0.416 128 S N 1.702 117.485 115.700 0.140 0.000 2.528 128 S HA 0.023 4.490 4.470 -0.004 0.000 0.277 128 S C -0.245 174.383 174.600 0.046 0.000 1.297 128 S CA -0.423 57.825 58.200 0.081 0.000 1.052 128 S CB 0.534 63.769 63.200 0.057 0.000 0.917 128 S HN 0.579 nan 8.310 nan 0.000 0.492 129 D N 3.727 124.141 120.400 0.024 0.000 2.943 129 D HA 0.333 4.971 4.640 -0.004 0.000 0.249 129 D C -0.582 175.716 176.300 -0.003 0.000 1.231 129 D CA -0.310 53.699 54.000 0.015 0.000 0.979 129 D CB -0.185 40.623 40.800 0.015 0.000 1.053 129 D HN 0.199 nan 8.370 nan 0.000 0.504 130 K N 0.330 120.718 120.400 -0.020 0.000 2.259 130 K HA 0.526 4.843 4.320 -0.004 0.000 0.249 130 K C -0.107 176.470 176.600 -0.038 0.000 0.942 130 K CA -0.451 55.814 56.287 -0.038 0.000 0.816 130 K CB 1.204 33.662 32.500 -0.069 0.000 1.155 130 K HN 0.493 nan 8.250 nan 0.000 0.428 131 c N 0.000 118.582 118.600 -0.030 0.000 2.653 131 c HA 0.000 4.567 4.570 -0.004 0.000 0.325 131 c CA 0.000 56.316 56.329 -0.022 0.000 1.963 131 c CB 0.000 42.490 42.510 -0.033 0.000 2.134 131 c HN 0.000 nan 8.230 nan 0.000 0.568