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 3kmv_1_B DATA FIRST_RESID 9 DATA SEQUENCE TKAKFQSYNY PNMYIRHANF DARIDENVTP EMDSQWELVP GLANSGDGYV DATA SEQUENCE SIQSVNYPGY YLRHSNYDLS LEKNDGTSLF AESATFKIVP GLADPSYISF DATA SEQUENCE QSYNFPTRYI RHYNYLLRLD EIVTELDRQD ATFKIISE 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.787 174.700 0.145 0.000 1.109 9 T CA 0.000 62.184 62.100 0.139 0.000 1.349 9 T CB 0.000 68.971 68.868 0.172 0.000 0.612 10 K N 2.159 122.615 120.400 0.094 0.000 2.258 10 K HA 0.862 5.183 4.320 0.002 0.000 0.284 10 K C -0.341 176.275 176.600 0.026 0.000 1.051 10 K CA -0.744 55.582 56.287 0.064 0.000 0.923 10 K CB 1.619 34.134 32.500 0.025 0.000 1.046 10 K HN 0.685 nan 8.250 nan 0.000 0.474 11 A N 2.832 125.638 122.820 -0.023 0.000 2.612 11 A HA 0.551 4.872 4.320 0.002 0.000 0.293 11 A C -1.277 176.111 177.584 -0.325 0.000 1.075 11 A CA -1.018 50.925 52.037 -0.158 0.000 0.680 11 A CB 1.358 20.250 19.000 -0.179 0.000 1.279 11 A HN 0.625 nan 8.150 nan 0.000 0.411 12 K N -0.148 120.070 120.400 -0.303 0.000 2.166 12 K HA 0.732 5.054 4.320 0.002 0.000 0.245 12 K C -1.715 174.676 176.600 -0.349 0.000 0.967 12 K CA -0.314 55.833 56.287 -0.234 0.000 0.863 12 K CB 1.317 33.796 32.500 -0.036 0.000 1.107 12 K HN 0.419 nan 8.250 nan 0.000 0.436 13 F N 1.417 121.648 119.950 0.468 0.000 2.445 13 F HA 0.263 4.791 4.527 0.002 0.000 0.348 13 F C 0.106 176.193 175.800 0.479 0.000 1.125 13 F CA -0.718 57.523 58.000 0.402 0.000 0.983 13 F CB 1.667 40.773 39.000 0.177 0.000 1.198 13 F HN 0.334 nan 8.300 nan 0.000 0.436 14 Q N 2.019 122.160 119.800 0.569 0.000 2.257 14 Q HA 0.371 4.712 4.340 0.002 0.000 0.255 14 Q C 0.041 176.235 176.000 0.323 0.000 0.920 14 Q CA -0.475 55.412 55.803 0.140 0.000 0.927 14 Q CB 1.562 30.326 28.738 0.042 0.000 1.229 14 Q HN 0.673 nan 8.270 nan 0.000 0.433 15 S N 3.028 118.825 115.700 0.163 0.000 2.549 15 S HA -0.069 4.402 4.470 0.002 0.000 0.286 15 S C 0.626 175.227 174.600 0.001 0.000 1.314 15 S CA -0.142 58.098 58.200 0.068 0.000 1.062 15 S CB 0.332 63.513 63.200 -0.032 0.000 0.865 15 S HN 0.759 nan 8.310 nan 0.000 0.498 16 Y N 5.452 125.623 120.300 -0.215 0.000 2.181 16 Y HA -0.160 4.391 4.550 0.002 0.000 0.288 16 Y C 1.991 177.761 175.900 -0.217 0.000 1.146 16 Y CA 2.506 60.450 58.100 -0.259 0.000 1.164 16 Y CB -0.200 37.975 38.460 -0.476 0.000 0.982 16 Y HN 0.881 nan 8.280 nan 0.000 0.515 17 N N -1.897 116.755 118.700 -0.081 0.000 2.405 17 N HA -0.077 4.664 4.740 0.002 0.000 0.175 17 N C -0.767 174.457 175.510 -0.476 0.000 1.051 17 N CA 0.619 53.518 53.050 -0.251 0.000 0.899 17 N CB -0.602 37.829 38.487 -0.094 0.000 1.000 17 N HN 0.364 nan 8.380 nan 0.000 0.451 18 Y N 0.546 120.756 120.300 -0.151 0.000 2.837 18 Y HA 0.440 4.991 4.550 0.002 0.000 0.356 18 Y C -1.875 173.911 175.900 -0.191 0.000 1.035 18 Y CA -2.058 55.938 58.100 -0.175 0.000 1.165 18 Y CB 2.029 40.347 38.460 -0.237 0.000 1.147 18 Y HN 0.000 nan 8.280 nan 0.000 0.628 19 P HA -0.052 nan 4.420 nan 0.000 0.245 19 P C 0.641 177.854 177.300 -0.144 0.000 1.212 19 P CA 0.832 63.855 63.100 -0.128 0.000 0.774 19 P CB 0.256 31.890 31.700 -0.109 0.000 0.999 20 N N -0.998 117.659 118.700 -0.071 0.000 2.322 20 N HA 0.030 4.771 4.740 0.002 0.000 0.194 20 N C 0.205 175.691 175.510 -0.041 0.000 1.126 20 N CA 0.222 53.273 53.050 0.001 0.000 0.845 20 N CB -0.322 38.213 38.487 0.081 0.000 0.976 20 N HN 0.170 nan 8.380 nan 0.000 0.475 21 M N 0.414 119.881 119.600 -0.221 0.000 2.508 21 M HA 0.395 4.876 4.480 0.002 0.000 0.327 21 M C -1.406 174.677 176.300 -0.362 0.000 1.160 21 M CA -0.695 54.527 55.300 -0.129 0.000 0.980 21 M CB 1.822 34.379 32.600 -0.072 0.000 1.693 21 M HN -0.145 nan 8.290 nan 0.000 0.452 22 Y N 0.811 121.215 120.300 0.173 0.000 2.545 22 Y HA 0.523 5.074 4.550 0.002 0.000 0.348 22 Y C -0.136 175.916 175.900 0.253 0.000 1.002 22 Y CA -0.915 57.328 58.100 0.238 0.000 1.039 22 Y CB 1.451 40.024 38.460 0.188 0.000 1.271 22 Y HN 0.515 nan 8.280 nan 0.000 0.467 23 I N 3.797 124.637 120.570 0.450 0.000 2.683 23 I HA 0.129 4.300 4.170 0.002 0.000 0.286 23 I C -0.225 176.221 176.117 0.548 0.000 1.175 23 I CA 0.381 61.884 61.300 0.340 0.000 1.429 23 I CB 0.307 38.367 38.000 0.101 0.000 1.371 23 I HN 0.647 nan 8.210 nan 0.000 0.569 24 R N 4.048 124.816 120.500 0.447 0.000 2.710 24 R HA 0.520 4.861 4.340 0.002 0.000 0.270 24 R C -1.221 175.313 176.300 0.390 0.000 1.021 24 R CA -1.076 55.272 56.100 0.414 0.000 0.889 24 R CB 0.728 31.116 30.300 0.147 0.000 1.243 24 R HN 0.637 nan 8.270 nan 0.000 0.464 25 H N -0.200 119.024 119.070 0.258 0.000 2.463 25 H HA 0.886 5.443 4.556 0.002 0.000 0.332 25 H C -1.133 174.168 175.328 -0.046 0.000 1.127 25 H CA -0.711 55.407 56.048 0.117 0.000 1.238 25 H CB 2.031 31.841 29.762 0.081 0.000 1.478 25 H HN 0.949 nan 8.280 nan 0.000 0.499 26 A N 2.994 125.825 122.820 0.018 0.000 2.459 26 A HA 0.439 4.761 4.320 0.002 0.000 0.296 26 A C -0.188 177.365 177.584 -0.051 0.000 1.039 26 A CA -0.647 51.345 52.037 -0.076 0.000 0.698 26 A CB 0.659 19.633 19.000 -0.043 0.000 1.261 26 A HN 0.999 nan 8.150 nan 0.000 0.405 27 N N 0.746 119.377 118.700 -0.115 0.000 2.721 27 N HA -0.255 4.486 4.740 0.002 0.000 0.249 27 N C -0.044 175.560 175.510 0.156 0.000 1.072 27 N CA 1.652 54.710 53.050 0.014 0.000 0.710 27 N CB -1.781 36.751 38.487 0.075 0.000 0.993 27 N HN 1.393 nan 8.380 nan 0.000 0.547 28 F N -3.367 116.613 119.950 0.051 0.000 2.935 28 F HA -0.320 4.208 4.527 0.002 0.000 0.317 28 F C 0.634 176.492 175.800 0.097 0.000 0.699 28 F CA 1.146 59.171 58.000 0.042 0.000 1.127 28 F CB -1.521 37.483 39.000 0.006 0.000 1.491 28 F HN 0.224 nan 8.300 nan 0.000 0.337 29 D N 0.823 121.329 120.400 0.176 0.000 2.313 29 D HA 0.600 5.241 4.640 0.002 0.000 0.247 29 D C 0.421 176.826 176.300 0.175 0.000 1.094 29 D CA 0.453 54.548 54.000 0.158 0.000 0.925 29 D CB 1.477 42.349 40.800 0.121 0.000 1.188 29 D HN 0.215 nan 8.370 nan 0.000 0.430 30 A N 2.065 124.983 122.820 0.162 0.000 2.305 30 A HA 0.692 5.013 4.320 0.002 0.000 0.322 30 A C 0.208 177.878 177.584 0.142 0.000 1.187 30 A CA -0.581 51.555 52.037 0.164 0.000 0.825 30 A CB 0.852 19.903 19.000 0.086 0.000 1.164 30 A HN 0.684 nan 8.150 nan 0.000 0.498 31 R N 1.094 121.693 120.500 0.165 0.000 2.762 31 R HA 0.750 5.092 4.340 0.002 0.000 0.271 31 R C -1.098 175.324 176.300 0.203 0.000 1.038 31 R CA -0.795 55.415 56.100 0.183 0.000 0.906 31 R CB 0.809 31.213 30.300 0.174 0.000 1.259 31 R HN 0.808 nan 8.270 nan 0.000 0.457 32 I N -1.826 118.877 120.570 0.221 0.000 2.750 32 I HA 0.703 4.874 4.170 0.002 0.000 0.308 32 I C -1.105 175.167 176.117 0.258 0.000 1.016 32 I CA -0.759 60.665 61.300 0.206 0.000 1.098 32 I CB 2.254 40.310 38.000 0.092 0.000 1.279 32 I HN 0.461 nan 8.210 nan 0.000 0.454 33 D N 1.473 122.015 120.400 0.237 0.000 2.648 33 D HA 0.215 4.857 4.640 0.002 0.000 0.244 33 D C -1.506 174.935 176.300 0.234 0.000 1.244 33 D CA -0.364 53.784 54.000 0.247 0.000 0.772 33 D CB 2.421 43.316 40.800 0.158 0.000 1.379 33 D HN 0.831 nan 8.370 nan 0.000 0.428 34 E N -0.152 120.174 120.200 0.210 0.000 2.280 34 E HA 0.405 4.757 4.350 0.002 0.000 0.264 34 E C -0.250 176.439 176.600 0.149 0.000 1.064 34 E CA -0.570 55.952 56.400 0.202 0.000 0.900 34 E CB 0.729 30.525 29.700 0.160 0.000 1.123 34 E HN 0.196 nan 8.360 nan 0.000 0.418 35 N N -0.040 118.740 118.700 0.133 0.000 2.714 35 N HA -0.154 4.587 4.740 0.002 0.000 0.252 35 N C -0.765 174.763 175.510 0.029 0.000 1.014 35 N CA 0.746 53.833 53.050 0.061 0.000 0.735 35 N CB -1.541 36.974 38.487 0.047 0.000 0.924 35 N HN 0.401 nan 8.380 nan 0.000 0.540 36 V N 0.548 120.480 119.914 0.030 0.000 2.509 36 V HA 0.072 4.194 4.120 0.002 0.000 0.297 36 V C 1.220 177.277 176.094 -0.061 0.000 1.014 36 V CA 0.809 63.102 62.300 -0.012 0.000 1.127 36 V CB 0.996 32.805 31.823 -0.024 0.000 0.925 36 V HN 0.480 nan 8.190 nan 0.000 0.480 37 T N 6.849 121.362 114.554 -0.069 0.000 2.937 37 T HA 0.536 4.887 4.350 0.002 0.000 0.297 37 T C -2.297 172.344 174.700 -0.100 0.000 0.991 37 T CA -1.528 60.525 62.100 -0.078 0.000 0.990 37 T CB 1.813 70.649 68.868 -0.053 0.000 0.991 37 T HN 0.626 nan 8.240 nan 0.000 0.440 38 P HA 0.212 nan 4.420 nan 0.000 0.272 38 P C 0.731 177.942 177.300 -0.148 0.000 1.223 38 P CA -0.257 62.773 63.100 -0.116 0.000 0.784 38 P CB 0.957 32.587 31.700 -0.116 0.000 0.923 39 E N 1.406 121.524 120.200 -0.137 0.000 2.204 39 E HA -0.138 4.214 4.350 0.002 0.000 0.195 39 E C 1.456 177.934 176.600 -0.203 0.000 0.990 39 E CA 1.108 57.411 56.400 -0.162 0.000 0.821 39 E CB -0.023 29.588 29.700 -0.148 0.000 0.750 39 E HN 0.314 nan 8.360 nan 0.000 0.477 40 M N 0.974 120.456 119.600 -0.197 0.000 2.446 40 M HA -0.125 4.356 4.480 0.002 0.000 0.263 40 M C 0.991 177.105 176.300 -0.310 0.000 1.066 40 M CA 0.933 56.096 55.300 -0.228 0.000 1.087 40 M CB -0.633 31.858 32.600 -0.182 0.000 1.406 40 M HN -0.032 nan 8.290 nan 0.000 0.459 41 D N 0.006 120.192 120.400 -0.357 0.000 2.350 41 D HA -0.055 4.586 4.640 0.002 0.000 0.216 41 D C 1.688 177.698 176.300 -0.483 0.000 0.968 41 D CA 0.955 54.585 54.000 -0.617 0.000 0.894 41 D CB 0.024 40.413 40.800 -0.686 0.000 0.909 41 D HN 0.402 nan 8.370 nan 0.000 0.520 42 S N -0.920 114.583 115.700 -0.328 0.000 2.557 42 S HA 0.108 4.580 4.470 0.002 0.000 0.223 42 S C 0.628 175.017 174.600 -0.351 0.000 0.969 42 S CA -0.517 57.590 58.200 -0.155 0.000 0.927 42 S CB 0.444 63.614 63.200 -0.050 0.000 0.806 42 S HN -0.097 nan 8.310 nan 0.000 0.489 43 Q N 0.981 120.425 119.800 -0.594 0.000 2.271 43 Q HA 0.437 4.779 4.340 0.002 0.000 0.258 43 Q C -1.546 174.025 176.000 -0.716 0.000 0.936 43 Q CA 0.009 55.522 55.803 -0.484 0.000 0.909 43 Q CB 1.263 29.819 28.738 -0.303 0.000 1.253 43 Q HN 0.574 nan 8.270 nan 0.000 0.440 44 W N 1.012 122.270 121.300 -0.069 0.000 2.882 44 W HA 0.359 5.020 4.660 0.002 0.000 0.345 44 W C -0.142 176.404 176.519 0.045 0.000 1.125 44 W CA -0.772 56.593 57.345 0.034 0.000 1.167 44 W CB 1.357 30.922 29.460 0.175 0.000 1.431 44 W HN 0.397 nan 8.180 nan 0.000 0.543 45 E N 1.911 122.324 120.200 0.356 0.000 2.176 45 E HA 0.519 4.870 4.350 0.002 0.000 0.267 45 E C -1.158 175.652 176.600 0.349 0.000 0.893 45 E CA -0.919 55.644 56.400 0.273 0.000 0.761 45 E CB 1.854 31.656 29.700 0.171 0.000 1.133 45 E HN 0.282 nan 8.360 nan 0.000 0.409 46 L N 3.245 124.675 121.223 0.345 0.000 2.281 46 L HA 0.327 4.668 4.340 0.002 0.000 0.285 46 L C 0.165 177.198 176.870 0.272 0.000 1.074 46 L CA -0.780 54.270 54.840 0.349 0.000 0.817 46 L CB 0.744 43.020 42.059 0.363 0.000 1.168 46 L HN 0.459 nan 8.230 nan 0.000 0.434 47 V N 1.830 121.913 119.914 0.282 0.000 3.103 47 V HA 0.686 4.807 4.120 0.002 0.000 0.318 47 V C -2.582 173.637 176.094 0.209 0.000 1.114 47 V CA -2.860 59.583 62.300 0.238 0.000 1.020 47 V CB 1.509 33.498 31.823 0.277 0.000 1.085 47 V HN 0.444 nan 8.190 nan 0.000 0.446 48 P HA 0.200 nan 4.420 nan 0.000 0.266 48 P C 0.373 177.735 177.300 0.104 0.000 1.195 48 P CA 0.779 63.956 63.100 0.127 0.000 0.768 48 P CB 0.206 31.962 31.700 0.093 0.000 0.838 49 G N 2.565 111.417 108.800 0.086 0.000 2.265 49 G HA2 -0.055 3.907 3.960 0.002 0.000 0.240 49 G HA3 -0.055 3.907 3.960 0.002 0.000 0.240 49 G C 1.078 175.915 174.900 -0.106 0.000 1.270 49 G CA -0.308 44.782 45.100 -0.017 0.000 0.901 49 G HN 0.534 nan 8.290 nan 0.000 0.507 50 L N 2.067 123.206 121.223 -0.141 0.000 2.191 50 L HA -0.124 4.217 4.340 0.002 0.000 0.212 50 L C 2.819 179.566 176.870 -0.204 0.000 1.103 50 L CA 1.513 56.255 54.840 -0.163 0.000 0.769 50 L CB -0.126 41.815 42.059 -0.197 0.000 0.908 50 L HN 0.656 nan 8.230 nan 0.000 0.438 51 A N -1.758 120.855 122.820 -0.346 0.000 2.303 51 A HA 0.128 4.449 4.320 0.002 0.000 0.217 51 A C 0.526 177.796 177.584 -0.523 0.000 1.205 51 A CA 0.032 51.811 52.037 -0.429 0.000 0.875 51 A CB 0.146 18.790 19.000 -0.593 0.000 0.910 51 A HN 0.380 nan 8.150 nan 0.000 0.501 52 N N -0.716 117.685 118.700 -0.498 0.000 2.666 52 N HA 0.017 4.758 4.740 0.002 0.000 0.260 52 N C -0.074 175.361 175.510 -0.124 0.000 1.077 52 N CA 0.646 53.474 53.050 -0.371 0.000 1.026 52 N CB 1.423 39.452 38.487 -0.763 0.000 1.653 52 N HN 0.013 nan 8.380 nan 0.000 0.533 53 S N 0.603 116.295 115.700 -0.012 0.000 2.605 53 S HA 0.226 4.697 4.470 0.002 0.000 0.217 53 S C 0.970 175.642 174.600 0.121 0.000 0.958 53 S CA -0.003 58.228 58.200 0.052 0.000 0.919 53 S CB -0.142 63.077 63.200 0.031 0.000 0.780 53 S HN 0.579 nan 8.310 nan 0.000 0.507 54 G N 1.170 110.097 108.800 0.211 0.000 2.491 54 G HA2 0.304 4.265 3.960 0.002 0.000 0.242 54 G HA3 0.304 4.265 3.960 0.002 0.000 0.242 54 G C -0.646 174.348 174.900 0.156 0.000 1.266 54 G CA -0.469 44.762 45.100 0.220 0.000 0.844 54 G HN 0.272 nan 8.290 nan 0.000 0.571 55 D N 0.207 120.647 120.400 0.067 0.000 2.488 55 D HA 0.357 4.998 4.640 0.002 0.000 0.238 55 D C 1.381 177.637 176.300 -0.073 0.000 1.138 55 D CA 1.691 55.704 54.000 0.023 0.000 0.873 55 D CB 1.187 41.998 40.800 0.017 0.000 1.183 55 D HN 0.793 nan 8.370 nan 0.000 0.458 56 G N 1.340 110.105 108.800 -0.057 0.000 2.279 56 G HA2 -0.249 3.712 3.960 0.002 0.000 0.223 56 G HA3 -0.249 3.712 3.960 0.002 0.000 0.223 56 G C -0.140 174.680 174.900 -0.134 0.000 1.015 56 G CA -0.363 44.651 45.100 -0.143 0.000 0.621 56 G HN 0.416 nan 8.290 nan 0.000 0.506 57 Y N 1.095 121.450 120.300 0.091 0.000 2.308 57 Y HA 0.594 5.146 4.550 0.002 0.000 0.329 57 Y C 0.810 176.767 175.900 0.096 0.000 1.111 57 Y CA -0.529 57.623 58.100 0.086 0.000 1.179 57 Y CB 1.779 40.243 38.460 0.007 0.000 1.201 57 Y HN 0.675 nan 8.280 nan 0.000 0.483 58 V N -1.079 119.033 119.914 0.331 0.000 3.160 58 V HA 0.860 4.981 4.120 0.002 0.000 0.310 58 V C -0.557 175.705 176.094 0.281 0.000 1.181 58 V CA -0.889 61.580 62.300 0.281 0.000 1.047 58 V CB 2.070 34.081 31.823 0.315 0.000 1.068 58 V HN 0.603 nan 8.190 nan 0.000 0.441 59 S N 0.962 116.830 115.700 0.279 0.000 2.600 59 S HA 0.798 5.270 4.470 0.002 0.000 0.300 59 S C -0.680 174.176 174.600 0.427 0.000 1.087 59 S CA -0.580 57.824 58.200 0.340 0.000 0.965 59 S CB 1.574 64.907 63.200 0.221 0.000 1.089 59 S HN 0.724 nan 8.310 nan 0.000 0.496 60 I N 2.199 123.031 120.570 0.436 0.000 2.405 60 I HA 0.338 4.509 4.170 0.002 0.000 0.280 60 I C -0.115 176.256 176.117 0.423 0.000 1.027 60 I CA -0.248 61.229 61.300 0.295 0.000 1.161 60 I CB 1.264 39.166 38.000 -0.163 0.000 1.300 60 I HN 0.472 nan 8.210 nan 0.000 0.463 61 Q N 4.258 124.292 119.800 0.391 0.000 2.241 61 Q HA 0.350 4.691 4.340 0.002 0.000 0.254 61 Q C -0.142 176.057 176.000 0.332 0.000 0.917 61 Q CA -0.416 55.425 55.803 0.063 0.000 0.919 61 Q CB 1.832 30.473 28.738 -0.162 0.000 1.237 61 Q HN 0.647 nan 8.270 nan 0.000 0.434 62 S N 2.340 118.166 115.700 0.210 0.000 2.549 62 S HA 0.058 4.529 4.470 0.002 0.000 0.283 62 S C 0.970 175.497 174.600 -0.122 0.000 1.320 62 S CA -0.543 57.591 58.200 -0.111 0.000 1.058 62 S CB 0.836 63.935 63.200 -0.169 0.000 0.882 62 S HN 0.598 nan 8.310 nan 0.000 0.498 63 V N 4.543 124.325 119.914 -0.220 0.000 2.453 63 V HA -0.099 4.022 4.120 0.002 0.000 0.247 63 V C 2.137 178.145 176.094 -0.143 0.000 1.048 63 V CA 1.958 64.170 62.300 -0.146 0.000 1.049 63 V CB -0.801 30.921 31.823 -0.168 0.000 0.672 63 V HN 0.989 nan 8.190 nan 0.000 0.457 64 N N -1.651 116.953 118.700 -0.159 0.000 2.336 64 N HA -0.050 4.691 4.740 0.002 0.000 0.189 64 N C 0.019 175.318 175.510 -0.350 0.000 1.113 64 N CA 0.295 53.226 53.050 -0.198 0.000 0.858 64 N CB -0.082 38.304 38.487 -0.169 0.000 0.970 64 N HN 0.517 nan 8.380 nan 0.000 0.471 65 Y N 0.776 120.935 120.300 -0.235 0.000 2.748 65 Y HA 0.482 5.033 4.550 0.002 0.000 0.359 65 Y C -2.375 173.471 175.900 -0.089 0.000 1.030 65 Y CA -2.413 55.506 58.100 -0.302 0.000 1.169 65 Y CB 1.444 39.485 38.460 -0.699 0.000 1.127 65 Y HN -0.075 nan 8.280 nan 0.000 0.644 66 P HA 0.073 nan 4.420 nan 0.000 0.266 66 P C 0.967 178.395 177.300 0.212 0.000 1.195 66 P CA 1.544 64.688 63.100 0.074 0.000 0.768 66 P CB 0.847 32.570 31.700 0.038 0.000 0.838 67 G N 0.593 109.450 108.800 0.094 0.000 2.179 67 G HA2 -0.263 3.698 3.960 0.002 0.000 0.260 67 G HA3 -0.263 3.698 3.960 0.002 0.000 0.260 67 G C -0.305 174.691 174.900 0.159 0.000 0.977 67 G CA -0.224 44.965 45.100 0.149 0.000 0.641 67 G HN 0.489 nan 8.290 nan 0.000 0.533 68 Y N -0.793 119.474 120.300 -0.056 0.000 2.387 68 Y HA 0.705 5.256 4.550 0.002 0.000 0.336 68 Y C 0.345 176.234 175.900 -0.019 0.000 1.067 68 Y CA -1.095 57.065 58.100 0.102 0.000 1.114 68 Y CB 1.377 39.912 38.460 0.125 0.000 1.208 68 Y HN 0.148 nan 8.280 nan 0.000 0.458 69 Y N 1.113 121.709 120.300 0.493 0.000 2.581 69 Y HA 0.438 4.989 4.550 0.002 0.000 0.345 69 Y C -0.714 175.374 175.900 0.313 0.000 1.036 69 Y CA -1.341 57.015 58.100 0.427 0.000 1.042 69 Y CB 1.439 40.159 38.460 0.434 0.000 1.289 69 Y HN 0.287 nan 8.280 nan 0.000 0.471 70 L N 3.552 124.964 121.223 0.314 0.000 2.410 70 L HA 0.394 4.736 4.340 0.002 0.000 0.273 70 L C 0.101 177.051 176.870 0.133 0.000 1.152 70 L CA 0.038 54.936 54.840 0.096 0.000 0.855 70 L CB 0.394 42.298 42.059 -0.258 0.000 1.129 70 L HN 0.499 nan 8.230 nan 0.000 0.463 71 R N 2.646 123.178 120.500 0.054 0.000 2.651 71 R HA 0.326 4.668 4.340 0.002 0.000 0.278 71 R C -1.318 174.973 176.300 -0.016 0.000 1.010 71 R CA -0.823 55.205 56.100 -0.121 0.000 0.896 71 R CB 1.844 31.851 30.300 -0.488 0.000 1.211 71 R HN 0.787 nan 8.270 nan 0.000 0.456 72 H N 0.070 119.122 119.070 -0.030 0.000 2.467 72 H HA 0.682 5.239 4.556 0.002 0.000 0.331 72 H C -1.107 174.154 175.328 -0.113 0.000 1.120 72 H CA -0.521 55.511 56.048 -0.028 0.000 1.270 72 H CB 1.553 31.334 29.762 0.033 0.000 1.466 72 H HN 0.577 nan 8.280 nan 0.000 0.504 73 S N 1.812 117.488 115.700 -0.040 0.000 2.543 73 S HA 0.287 4.758 4.470 0.002 0.000 0.271 73 S C -0.576 173.940 174.600 -0.139 0.000 1.148 73 S CA -0.817 57.301 58.200 -0.137 0.000 0.914 73 S CB 0.642 63.767 63.200 -0.125 0.000 1.096 73 S HN 1.029 nan 8.310 nan 0.000 0.471 74 N N 0.757 119.287 118.700 -0.283 0.000 2.725 74 N HA -0.222 4.520 4.740 0.002 0.000 0.249 74 N C -0.817 174.580 175.510 -0.189 0.000 1.103 74 N CA 0.818 53.702 53.050 -0.277 0.000 0.707 74 N CB -1.752 36.677 38.487 -0.097 0.000 1.043 74 N HN 0.836 nan 8.380 nan 0.000 0.553 75 Y N -3.786 116.483 120.300 -0.051 0.000 4.753 75 Y HA -0.297 4.254 4.550 0.002 0.000 0.232 75 Y C 0.617 176.492 175.900 -0.041 0.000 1.029 75 Y CA 1.139 59.181 58.100 -0.098 0.000 1.996 75 Y CB -1.810 36.558 38.460 -0.153 0.000 1.602 75 Y HN 0.425 nan 8.280 nan 0.000 0.621 76 D N 0.140 120.585 120.400 0.075 0.000 2.181 76 D HA 0.480 5.122 4.640 0.002 0.000 0.248 76 D C -0.485 175.867 176.300 0.087 0.000 1.020 76 D CA -0.395 53.648 54.000 0.072 0.000 0.891 76 D CB 0.953 41.783 40.800 0.049 0.000 1.187 76 D HN -0.035 nan 8.370 nan 0.000 0.443 77 L N 2.633 123.905 121.223 0.082 0.000 2.289 77 L HA 0.417 4.759 4.340 0.002 0.000 0.285 77 L C 0.468 177.384 176.870 0.077 0.000 1.049 77 L CA -0.236 54.647 54.840 0.072 0.000 0.804 77 L CB 0.674 42.735 42.059 0.004 0.000 1.195 77 L HN 0.576 nan 8.230 nan 0.000 0.428 78 S N 3.359 119.113 115.700 0.090 0.000 2.704 78 S HA 0.706 5.178 4.470 0.002 0.000 0.296 78 S C -0.932 173.779 174.600 0.185 0.000 1.138 78 S CA -0.840 57.443 58.200 0.139 0.000 0.875 78 S CB 2.274 65.556 63.200 0.137 0.000 1.151 78 S HN 0.338 nan 8.310 nan 0.000 0.500 79 L N 1.131 122.516 121.223 0.269 0.000 2.265 79 L HA 0.643 4.984 4.340 0.002 0.000 0.289 79 L C -0.620 176.514 176.870 0.441 0.000 1.033 79 L CA 0.282 55.334 54.840 0.353 0.000 0.814 79 L CB 0.477 42.709 42.059 0.288 0.000 1.203 79 L HN 0.836 nan 8.230 nan 0.000 0.423 80 E N 3.787 124.256 120.200 0.449 0.000 2.340 80 E HA 0.275 4.626 4.350 0.002 0.000 0.273 80 E C -1.375 175.354 176.600 0.215 0.000 0.891 80 E CA -1.111 55.504 56.400 0.358 0.000 0.757 80 E CB 2.395 32.330 29.700 0.393 0.000 1.231 80 E HN 0.434 nan 8.360 nan 0.000 0.439 81 K N 2.017 122.186 120.400 -0.384 0.000 2.368 81 K HA 0.044 4.365 4.320 0.002 0.000 0.282 81 K C 0.021 176.269 176.600 -0.588 0.000 1.035 81 K CA -0.328 55.461 56.287 -0.831 0.000 0.973 81 K CB 0.440 32.282 32.500 -1.096 0.000 0.957 81 K HN 0.327 nan 8.250 nan 0.000 0.474 82 N N 3.159 121.487 118.700 -0.619 0.000 2.440 82 N HA -0.088 4.653 4.740 0.002 0.000 0.265 82 N C -0.253 174.773 175.510 -0.807 0.000 1.239 82 N CA 0.012 52.304 53.050 -1.264 0.000 0.909 82 N CB 0.801 38.934 38.487 -0.590 0.000 1.066 82 N HN 0.601 nan 8.380 nan 0.000 0.474 83 D N 2.263 122.160 120.400 -0.839 0.000 2.349 83 D HA 0.168 4.809 4.640 0.002 0.000 0.214 83 D C 1.163 177.297 176.300 -0.277 0.000 1.063 83 D CA 0.392 54.157 54.000 -0.392 0.000 0.847 83 D CB -0.347 40.307 40.800 -0.243 0.000 0.933 83 D HN 0.664 nan 8.370 nan 0.000 0.513 84 G N 0.240 108.843 108.800 -0.329 0.000 2.195 84 G HA2 -0.282 3.680 3.960 0.002 0.000 0.246 84 G HA3 -0.282 3.680 3.960 0.002 0.000 0.246 84 G C 0.553 175.388 174.900 -0.109 0.000 0.984 84 G CA 0.480 45.469 45.100 -0.186 0.000 0.633 84 G HN 0.796 nan 8.290 nan 0.000 0.525 85 T N -1.145 113.362 114.554 -0.078 0.000 2.899 85 T HA 0.622 4.973 4.350 0.002 0.000 0.295 85 T C 1.527 176.235 174.700 0.013 0.000 1.033 85 T CA 0.747 62.837 62.100 -0.017 0.000 1.084 85 T CB 1.648 70.521 68.868 0.008 0.000 0.979 85 T HN 0.300 nan 8.240 nan 0.000 0.532 86 S N 1.022 116.717 115.700 -0.007 0.000 2.399 86 S HA -0.043 4.428 4.470 0.002 0.000 0.231 86 S C 1.948 176.545 174.600 -0.005 0.000 1.022 86 S CA 0.795 58.987 58.200 -0.013 0.000 0.983 86 S CB -0.610 62.577 63.200 -0.021 0.000 0.803 86 S HN 0.621 nan 8.310 nan 0.000 0.480 87 L N -0.191 121.035 121.223 0.005 0.000 2.056 87 L HA -0.086 4.256 4.340 0.002 0.000 0.207 87 L C 2.189 179.044 176.870 -0.025 0.000 1.078 87 L CA 1.330 56.162 54.840 -0.013 0.000 0.749 87 L CB -0.462 41.592 42.059 -0.008 0.000 0.901 87 L HN 0.295 nan 8.230 nan 0.000 0.433 88 F N 0.748 120.629 119.950 -0.116 0.000 2.102 88 F HA -0.259 4.269 4.527 0.002 0.000 0.298 88 F C 2.481 178.181 175.800 -0.167 0.000 1.105 88 F CA 1.478 59.396 58.000 -0.137 0.000 1.239 88 F CB -0.159 38.766 39.000 -0.125 0.000 0.991 88 F HN 0.002 nan 8.300 nan 0.000 0.474 89 A N -0.174 122.720 122.820 0.123 0.000 1.908 89 A HA -0.244 4.077 4.320 0.002 0.000 0.218 89 A C 2.006 179.472 177.584 -0.197 0.000 1.181 89 A CA 1.986 54.003 52.037 -0.033 0.000 0.627 89 A CB -0.948 18.017 19.000 -0.058 0.000 0.818 89 A HN 0.509 nan 8.150 nan 0.000 0.445 90 E N 0.119 120.234 120.200 -0.141 0.000 2.110 90 E HA -0.130 4.221 4.350 0.002 0.000 0.193 90 E C 2.146 178.656 176.600 -0.150 0.000 0.988 90 E CA 1.480 57.837 56.400 -0.072 0.000 0.804 90 E CB -0.122 29.584 29.700 0.011 0.000 0.745 90 E HN 0.750 nan 8.360 nan 0.000 0.458 91 S N -1.215 114.303 115.700 -0.302 0.000 2.603 91 S HA 0.224 4.695 4.470 0.002 0.000 0.220 91 S C 1.180 175.480 174.600 -0.501 0.000 0.967 91 S CA 0.296 58.181 58.200 -0.524 0.000 0.920 91 S CB 0.816 63.550 63.200 -0.777 0.000 0.773 91 S HN 0.201 nan 8.310 nan 0.000 0.529 92 A N 0.376 122.901 122.820 -0.492 0.000 2.609 92 A HA 0.523 4.845 4.320 0.002 0.000 0.286 92 A C 0.275 177.688 177.584 -0.285 0.000 1.138 92 A CA -0.403 51.432 52.037 -0.335 0.000 0.960 92 A CB 0.372 19.076 19.000 -0.494 0.000 1.208 92 A HN 0.358 nan 8.150 nan 0.000 0.541 93 T N 0.202 114.412 114.554 -0.573 0.000 2.829 93 T HA 0.715 5.066 4.350 0.002 0.000 0.280 93 T C -1.149 173.116 174.700 -0.726 0.000 0.999 93 T CA 0.005 61.840 62.100 -0.442 0.000 0.983 93 T CB 0.907 69.461 68.868 -0.524 0.000 0.968 93 T HN 0.160 nan 8.240 nan 0.000 0.446 94 F N 1.158 121.214 119.950 0.176 0.000 2.588 94 F HA 0.529 5.057 4.527 0.002 0.000 0.310 94 F C 0.197 176.227 175.800 0.383 0.000 1.082 94 F CA -1.204 56.959 58.000 0.271 0.000 0.929 94 F CB 1.949 41.096 39.000 0.246 0.000 1.254 94 F HN 0.245 nan 8.300 nan 0.000 0.455 95 K N 2.951 123.653 120.400 0.503 0.000 2.201 95 K HA 0.579 4.901 4.320 0.002 0.000 0.278 95 K C -0.985 175.746 176.600 0.218 0.000 1.027 95 K CA -0.340 56.121 56.287 0.290 0.000 0.909 95 K CB 0.747 33.348 32.500 0.169 0.000 1.062 95 K HN 0.647 nan 8.250 nan 0.000 0.465 96 I N 5.745 126.383 120.570 0.113 0.000 2.325 96 I HA 0.126 4.298 4.170 0.002 0.000 0.291 96 I C 0.117 176.227 176.117 -0.012 0.000 1.019 96 I CA -0.740 60.563 61.300 0.005 0.000 1.302 96 I CB 1.221 39.196 38.000 -0.042 0.000 1.401 96 I HN 0.369 nan 8.210 nan 0.000 0.485 97 V N 4.445 124.356 119.914 -0.005 0.000 3.046 97 V HA 0.687 4.808 4.120 0.002 0.000 0.316 97 V C -2.748 173.345 176.094 -0.002 0.000 1.104 97 V CA -2.823 59.494 62.300 0.028 0.000 1.006 97 V CB 1.490 33.384 31.823 0.119 0.000 1.058 97 V HN 0.419 nan 8.190 nan 0.000 0.440 98 P HA 0.218 nan 4.420 nan 0.000 0.266 98 P C 0.370 177.653 177.300 -0.028 0.000 1.195 98 P CA 0.785 63.882 63.100 -0.005 0.000 0.768 98 P CB 0.264 31.961 31.700 -0.004 0.000 0.838 99 G N 2.525 111.313 108.800 -0.021 0.000 2.353 99 G HA2 -0.028 3.933 3.960 0.002 0.000 0.239 99 G HA3 -0.028 3.933 3.960 0.002 0.000 0.239 99 G C 1.031 175.821 174.900 -0.183 0.000 1.295 99 G CA -0.337 44.713 45.100 -0.083 0.000 0.884 99 G HN 0.523 nan 8.290 nan 0.000 0.537 100 L N 2.035 123.100 121.223 -0.263 0.000 2.141 100 L HA -0.082 4.259 4.340 0.002 0.000 0.209 100 L C 2.964 179.640 176.870 -0.323 0.000 1.094 100 L CA 1.418 56.077 54.840 -0.302 0.000 0.763 100 L CB -0.230 41.588 42.059 -0.401 0.000 0.908 100 L HN 0.652 nan 8.230 nan 0.000 0.437 101 A N -1.745 120.795 122.820 -0.467 0.000 2.081 101 A HA -0.019 4.302 4.320 0.002 0.000 0.214 101 A C 0.376 177.640 177.584 -0.534 0.000 1.158 101 A CA 0.508 52.196 52.037 -0.580 0.000 0.724 101 A CB 0.132 18.562 19.000 -0.950 0.000 0.826 101 A HN 0.354 nan 8.150 nan 0.000 0.463 102 D N -1.738 118.397 120.400 -0.442 0.000 2.688 102 D HA 0.151 4.793 4.640 0.002 0.000 0.210 102 D C -2.834 173.455 176.300 -0.018 0.000 1.333 102 D CA -0.979 52.914 54.000 -0.178 0.000 0.920 102 D CB 1.645 42.358 40.800 -0.145 0.000 1.554 102 D HN -0.086 nan 8.370 nan 0.000 0.579 103 P HA -0.029 nan 4.420 nan 0.000 0.237 103 P C 1.001 178.342 177.300 0.068 0.000 1.178 103 P CA 0.358 63.467 63.100 0.015 0.000 0.766 103 P CB 0.150 31.848 31.700 -0.002 0.000 0.876 104 S N -2.659 113.121 115.700 0.133 0.000 2.522 104 S HA -0.015 4.456 4.470 0.002 0.000 0.227 104 S C 0.858 175.509 174.600 0.085 0.000 0.986 104 S CA -0.085 58.174 58.200 0.098 0.000 0.929 104 S CB -0.914 62.331 63.200 0.075 0.000 0.769 104 S HN 0.093 nan 8.310 nan 0.000 0.529 105 Y N 1.290 121.599 120.300 0.015 0.000 2.564 105 Y HA 0.667 5.218 4.550 0.002 0.000 0.347 105 Y C 0.506 176.398 175.900 -0.013 0.000 1.284 105 Y CA -1.614 56.508 58.100 0.036 0.000 1.449 105 Y CB 0.658 39.149 38.460 0.052 0.000 1.606 105 Y HN 0.179 nan 8.280 nan 0.000 0.594 106 I N -1.876 118.794 120.570 0.167 0.000 2.846 106 I HA 0.771 4.943 4.170 0.002 0.000 0.307 106 I C -0.983 175.086 176.117 -0.080 0.000 1.053 106 I CA -0.532 60.748 61.300 -0.033 0.000 1.050 106 I CB 2.358 40.241 38.000 -0.195 0.000 1.239 106 I HN 0.274 nan 8.210 nan 0.000 0.439 107 S N 2.281 117.886 115.700 -0.159 0.000 2.599 107 S HA 0.687 5.159 4.470 0.002 0.000 0.287 107 S C -1.177 173.332 174.600 -0.152 0.000 1.105 107 S CA -0.405 57.763 58.200 -0.052 0.000 0.899 107 S CB 1.578 64.815 63.200 0.061 0.000 1.100 107 S HN 0.459 nan 8.310 nan 0.000 0.482 108 F N 1.970 122.060 119.950 0.234 0.000 2.347 108 F HA 0.435 4.963 4.527 0.002 0.000 0.366 108 F C 0.433 176.371 175.800 0.230 0.000 1.107 108 F CA -0.496 57.583 58.000 0.132 0.000 1.058 108 F CB 1.270 40.138 39.000 -0.220 0.000 1.236 108 F HN 0.428 nan 8.300 nan 0.000 0.456 109 Q N 2.193 122.184 119.800 0.319 0.000 2.243 109 Q HA 0.333 4.674 4.340 0.002 0.000 0.252 109 Q C 0.032 176.146 176.000 0.190 0.000 0.909 109 Q CA -0.500 55.243 55.803 -0.100 0.000 0.922 109 Q CB 1.556 30.187 28.738 -0.178 0.000 1.215 109 Q HN 0.640 nan 8.270 nan 0.000 0.427 110 S N 2.966 118.715 115.700 0.081 0.000 2.549 110 S HA -0.039 4.432 4.470 0.002 0.000 0.283 110 S C 0.642 175.258 174.600 0.028 0.000 1.320 110 S CA -0.246 57.989 58.200 0.058 0.000 1.058 110 S CB 0.368 63.595 63.200 0.045 0.000 0.882 110 S HN 0.753 nan 8.310 nan 0.000 0.498 111 Y N 5.312 125.503 120.300 -0.182 0.000 2.128 111 Y HA -0.173 4.379 4.550 0.002 0.000 0.284 111 Y C 2.093 177.912 175.900 -0.136 0.000 1.154 111 Y CA 2.641 60.645 58.100 -0.159 0.000 1.149 111 Y CB -0.278 37.993 38.460 -0.314 0.000 0.976 111 Y HN 0.894 nan 8.280 nan 0.000 0.505 112 N N -1.265 117.384 118.700 -0.085 0.000 2.373 112 N HA -0.033 4.708 4.740 0.002 0.000 0.181 112 N C -0.725 174.512 175.510 -0.454 0.000 1.082 112 N CA 0.412 53.298 53.050 -0.274 0.000 0.885 112 N CB -0.555 37.852 38.487 -0.133 0.000 0.977 112 N HN 0.285 nan 8.380 nan 0.000 0.462 113 F N 0.983 120.885 119.950 -0.081 0.000 2.686 113 F HA 0.430 4.959 4.527 0.002 0.000 0.365 113 F C -1.811 173.918 175.800 -0.118 0.000 1.196 113 F CA -1.894 56.062 58.000 -0.074 0.000 1.198 113 F CB 2.216 41.191 39.000 -0.041 0.000 1.454 113 F HN -0.137 nan 8.300 nan 0.000 0.539 114 P HA -0.036 nan 4.420 nan 0.000 0.245 114 P C 1.220 178.470 177.300 -0.084 0.000 1.212 114 P CA 0.787 63.841 63.100 -0.076 0.000 0.774 114 P CB -0.125 31.529 31.700 -0.076 0.000 0.999 115 T N -3.897 110.652 114.554 -0.008 0.000 3.107 115 T HA 0.211 4.563 4.350 0.002 0.000 0.249 115 T C 0.808 175.546 174.700 0.064 0.000 1.096 115 T CA -0.212 61.922 62.100 0.056 0.000 1.012 115 T CB -0.035 68.880 68.868 0.079 0.000 0.977 115 T HN 0.017 nan 8.240 nan 0.000 0.527 116 R N -0.014 120.443 120.500 -0.071 0.000 2.711 116 R HA 0.664 5.005 4.340 0.002 0.000 0.284 116 R C -1.578 174.593 176.300 -0.215 0.000 0.968 116 R CA -0.774 55.311 56.100 -0.024 0.000 0.924 116 R CB 1.522 31.805 30.300 -0.028 0.000 1.162 116 R HN 0.277 nan 8.270 nan 0.000 0.465 117 Y N 0.556 120.915 120.300 0.100 0.000 2.524 117 Y HA 0.392 4.943 4.550 0.002 0.000 0.347 117 Y C 0.316 176.299 175.900 0.139 0.000 1.005 117 Y CA -0.998 57.196 58.100 0.156 0.000 1.025 117 Y CB 1.638 40.175 38.460 0.127 0.000 1.275 117 Y HN 0.319 nan 8.280 nan 0.000 0.460 118 I N 4.041 124.784 120.570 0.288 0.000 2.668 118 I HA 0.115 4.287 4.170 0.002 0.000 0.285 118 I C -0.276 176.045 176.117 0.341 0.000 1.168 118 I CA 0.367 61.760 61.300 0.156 0.000 1.424 118 I CB 0.213 38.138 38.000 -0.125 0.000 1.377 118 I HN 0.605 nan 8.210 nan 0.000 0.560 119 R N 4.123 124.788 120.500 0.275 0.000 2.707 119 R HA 0.455 4.797 4.340 0.002 0.000 0.272 119 R C -1.000 175.488 176.300 0.315 0.000 1.011 119 R CA -1.067 55.221 56.100 0.312 0.000 0.893 119 R CB 0.608 31.001 30.300 0.155 0.000 1.233 119 R HN 0.626 nan 8.270 nan 0.000 0.464 120 H N -0.326 118.916 119.070 0.286 0.000 2.580 120 H HA 0.391 4.949 4.556 0.002 0.000 0.322 120 H C -1.397 174.024 175.328 0.155 0.000 1.082 120 H CA -0.668 55.504 56.048 0.205 0.000 1.383 120 H CB 0.996 30.861 29.762 0.172 0.000 1.450 120 H HN 0.684 nan 8.280 nan 0.000 0.505 121 Y N 5.885 126.223 120.300 0.064 0.000 2.587 121 Y HA 0.202 4.753 4.550 0.002 0.000 0.328 121 Y C -0.165 175.771 175.900 0.059 0.000 0.980 121 Y CA -0.485 57.616 58.100 0.002 0.000 1.272 121 Y CB -0.376 38.099 38.460 0.024 0.000 1.094 121 Y HN 1.032 nan 8.280 nan 0.000 0.503 122 N N 1.909 120.523 118.700 -0.143 0.000 1.188 122 N HA -0.414 4.327 4.740 0.002 0.000 0.128 122 N C 0.547 176.035 175.510 -0.036 0.000 0.759 122 N CA 2.338 55.316 53.050 -0.121 0.000 0.905 122 N CB -1.003 37.463 38.487 -0.035 0.000 1.156 122 N HN 0.728 nan 8.380 nan 0.000 0.553 123 Y N 1.333 121.667 120.300 0.057 0.000 2.544 123 Y HA 0.329 4.880 4.550 0.002 0.000 0.286 123 Y C 1.135 177.109 175.900 0.123 0.000 1.141 123 Y CA 0.125 58.257 58.100 0.052 0.000 1.299 123 Y CB 0.169 38.643 38.460 0.022 0.000 1.030 123 Y HN 0.171 nan 8.280 nan 0.000 0.543 124 L N 0.856 122.265 121.223 0.311 0.000 2.417 124 L HA 0.171 4.512 4.340 0.002 0.000 0.268 124 L C -0.561 176.458 176.870 0.249 0.000 1.158 124 L CA -0.570 54.423 54.840 0.254 0.000 0.819 124 L CB 0.551 42.754 42.059 0.239 0.000 1.112 124 L HN -0.000 nan 8.230 nan 0.000 0.458 125 L N 3.674 125.010 121.223 0.188 0.000 2.296 125 L HA 0.536 4.877 4.340 0.002 0.000 0.286 125 L C -0.215 176.725 176.870 0.117 0.000 1.023 125 L CA 0.077 55.014 54.840 0.162 0.000 0.812 125 L CB 0.696 42.810 42.059 0.091 0.000 1.223 125 L HN 0.533 nan 8.230 nan 0.000 0.421 126 R N 3.659 124.231 120.500 0.120 0.000 2.831 126 R HA 0.579 4.920 4.340 0.002 0.000 0.266 126 R C -1.711 174.641 176.300 0.087 0.000 1.051 126 R CA -1.036 55.117 56.100 0.089 0.000 0.943 126 R CB 1.609 31.943 30.300 0.057 0.000 1.228 126 R HN 0.475 nan 8.270 nan 0.000 0.467 127 L N 1.764 123.033 121.223 0.077 0.000 2.353 127 L HA 0.441 4.782 4.340 0.002 0.000 0.270 127 L C -1.397 175.478 176.870 0.008 0.000 1.003 127 L CA -0.070 54.804 54.840 0.057 0.000 0.862 127 L CB 0.843 42.897 42.059 -0.009 0.000 1.221 127 L HN 0.386 nan 8.230 nan 0.000 0.430 128 D N 2.840 123.260 120.400 0.033 0.000 2.490 128 D HA 0.347 4.989 4.640 0.002 0.000 0.232 128 D C -0.627 175.697 176.300 0.040 0.000 1.053 128 D CA -0.495 53.489 54.000 -0.026 0.000 0.914 128 D CB 1.776 42.580 40.800 0.007 0.000 1.431 128 D HN 0.458 nan 8.370 nan 0.000 0.483 129 E N 0.291 120.479 120.200 -0.019 0.000 2.390 129 E HA 0.235 4.587 4.350 0.002 0.000 0.261 129 E C -0.243 176.389 176.600 0.052 0.000 1.076 129 E CA -0.203 56.226 56.400 0.048 0.000 0.905 129 E CB 0.984 30.680 29.700 -0.006 0.000 0.984 129 E HN 0.202 nan 8.360 nan 0.000 0.427 130 I N 3.234 123.839 120.570 0.058 0.000 2.411 130 I HA 0.085 4.257 4.170 0.002 0.000 0.284 130 I C 0.555 176.645 176.117 -0.045 0.000 1.012 130 I CA -0.146 61.142 61.300 -0.021 0.000 1.119 130 I CB 1.244 39.172 38.000 -0.121 0.000 1.261 130 I HN 0.388 nan 8.210 nan 0.000 0.448 131 V N 3.990 123.877 119.914 -0.044 0.000 2.854 131 V HA 0.049 4.171 4.120 0.002 0.000 0.236 131 V C 1.158 177.220 176.094 -0.054 0.000 1.157 131 V CA 0.924 63.199 62.300 -0.041 0.000 1.187 131 V CB 0.567 32.374 31.823 -0.026 0.000 0.949 131 V HN 0.804 nan 8.190 nan 0.000 0.488 132 T N -2.111 112.408 114.554 -0.058 0.000 2.912 132 T HA 0.342 4.694 4.350 0.002 0.000 0.280 132 T C 0.850 175.498 174.700 -0.087 0.000 0.989 132 T CA 0.144 62.206 62.100 -0.063 0.000 0.995 132 T CB 2.081 70.918 68.868 -0.052 0.000 1.077 132 T HN 0.157 nan 8.240 nan 0.000 0.531 133 E N -0.111 120.039 120.200 -0.083 0.000 2.085 133 E HA -0.132 4.220 4.350 0.002 0.000 0.194 133 E C 1.761 178.296 176.600 -0.108 0.000 0.994 133 E CA 1.237 57.577 56.400 -0.100 0.000 0.801 133 E CB -0.643 29.009 29.700 -0.079 0.000 0.743 133 E HN 0.591 nan 8.360 nan 0.000 0.453 134 L N 0.857 122.026 121.223 -0.089 0.000 2.046 134 L HA -0.151 4.191 4.340 0.002 0.000 0.208 134 L C 1.488 178.282 176.870 -0.126 0.000 1.077 134 L CA 2.177 56.960 54.840 -0.095 0.000 0.747 134 L CB -0.725 41.286 42.059 -0.080 0.000 0.896 134 L HN 0.087 nan 8.230 nan 0.000 0.432 135 D N -0.398 119.934 120.400 -0.113 0.000 2.123 135 D HA -0.179 4.462 4.640 0.002 0.000 0.196 135 D C 2.319 178.523 176.300 -0.160 0.000 0.992 135 D CA 1.296 55.228 54.000 -0.114 0.000 0.833 135 D CB -0.115 40.638 40.800 -0.079 0.000 0.954 135 D HN 0.391 nan 8.370 nan 0.000 0.455 136 R N 0.373 120.761 120.500 -0.186 0.000 2.081 136 R HA -0.088 4.254 4.340 0.002 0.000 0.235 136 R C 2.399 178.513 176.300 -0.310 0.000 1.131 136 R CA 0.960 56.905 56.100 -0.258 0.000 0.960 136 R CB -0.189 29.954 30.300 -0.261 0.000 0.856 136 R HN 0.369 nan 8.270 nan 0.000 0.436 137 Q N 0.360 120.000 119.800 -0.266 0.000 2.084 137 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 137 Q C 1.339 177.216 176.000 -0.205 0.000 0.978 137 Q CA 1.214 56.873 55.803 -0.240 0.000 0.844 137 Q CB -0.030 28.676 28.738 -0.053 0.000 0.898 137 Q HN 0.293 nan 8.270 nan 0.000 0.426 138 D N 0.032 120.297 120.400 -0.226 0.000 2.310 138 D HA -0.055 4.586 4.640 0.002 0.000 0.212 138 D C 0.865 177.032 176.300 -0.222 0.000 0.965 138 D CA 0.777 54.563 54.000 -0.357 0.000 0.879 138 D CB 0.136 40.651 40.800 -0.476 0.000 0.921 138 D HN 0.228 nan 8.370 nan 0.000 0.510 139 A N -0.375 122.323 122.820 -0.202 0.000 2.465 139 A HA 0.226 4.548 4.320 0.002 0.000 0.255 139 A C 0.609 178.094 177.584 -0.164 0.000 1.274 139 A CA -0.091 51.923 52.037 -0.038 0.000 0.920 139 A CB 0.351 19.329 19.000 -0.036 0.000 1.033 139 A HN -0.028 nan 8.150 nan 0.000 0.516 140 T N 0.184 114.431 114.554 -0.512 0.000 2.823 140 T HA 0.678 5.030 4.350 0.002 0.000 0.279 140 T C -1.101 173.211 174.700 -0.647 0.000 0.998 140 T CA 0.037 61.873 62.100 -0.439 0.000 0.994 140 T CB 0.764 69.279 68.868 -0.589 0.000 0.960 140 T HN 0.153 nan 8.240 nan 0.000 0.448 141 F N 1.158 121.214 119.950 0.176 0.000 2.599 141 F HA 0.551 5.079 4.527 0.002 0.000 0.311 141 F C 0.173 176.237 175.800 0.440 0.000 1.076 141 F CA -1.217 56.971 58.000 0.314 0.000 0.937 141 F CB 2.006 41.197 39.000 0.319 0.000 1.282 141 F HN 0.250 nan 8.300 nan 0.000 0.460 142 K N 2.613 123.403 120.400 0.650 0.000 2.213 142 K HA 0.584 4.906 4.320 0.002 0.000 0.270 142 K C -0.961 175.895 176.600 0.425 0.000 1.002 142 K CA -0.396 56.153 56.287 0.436 0.000 0.868 142 K CB 0.831 33.516 32.500 0.307 0.000 1.093 142 K HN 0.627 nan 8.250 nan 0.000 0.454 143 I N 5.585 126.353 120.570 0.330 0.000 2.396 143 I HA 0.102 4.274 4.170 0.002 0.000 0.289 143 I C -0.037 176.189 176.117 0.182 0.000 1.056 143 I CA -0.485 61.019 61.300 0.339 0.000 1.365 143 I CB 0.711 38.891 38.000 0.299 0.000 1.407 143 I HN 0.416 nan 8.210 nan 0.000 0.509 144 I N 6.265 126.919 120.570 0.139 0.000 2.330 144 I HA 0.159 4.330 4.170 0.002 0.000 0.286 144 I C 0.490 176.627 176.117 0.033 0.000 1.025 144 I CA -0.193 61.164 61.300 0.095 0.000 1.197 144 I CB 0.877 38.958 38.000 0.134 0.000 1.358 144 I HN 0.525 nan 8.210 nan 0.000 0.467 145 S N 5.073 120.796 115.700 0.037 0.000 2.586 145 S HA 0.611 5.082 4.470 0.002 0.000 0.274 145 S C -0.112 174.493 174.600 0.008 0.000 1.281 145 S CA -0.638 57.579 58.200 0.028 0.000 1.035 145 S CB 2.265 65.491 63.200 0.045 0.000 0.962 145 S HN 0.516 nan 8.310 nan 0.000 0.512 146 E N 0.000 120.199 120.200 -0.002 0.000 2.725 146 E HA 0.000 4.351 4.350 0.002 0.000 0.291 146 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 146 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440