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 1u5o_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDKPIWEQIG SSFIQHYYQL FANDRTQLGA IYIDASCLTW EGQQFQGKAA DATA SEQUENCE IVEKLSSLPF QKIQHSITAQ DHQPTPDSCI ISMVVGQLKA DEDPIMGFHQ DATA SEQUENCE MFLLKNINDA WVCTNDMFRL ALHNF 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.862 174.900 -0.064 0.000 0.946 2 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 3 D N -0.576 119.772 120.400 -0.087 0.000 5.570 3 D HA -0.029 4.611 4.640 0.000 0.000 0.354 3 D C -0.533 175.690 176.300 -0.129 0.000 1.917 3 D CA -0.399 53.548 54.000 -0.088 0.000 1.041 3 D CB -0.417 40.339 40.800 -0.074 0.000 1.718 3 D HN 0.056 nan 8.370 nan 0.000 0.689 4 K N 1.427 121.744 120.400 -0.138 0.000 2.378 4 K HA 0.356 4.676 4.320 0.000 0.000 0.288 4 K C -2.378 174.039 176.600 -0.304 0.000 1.057 4 K CA -1.215 54.962 56.287 -0.182 0.000 0.971 4 K CB 0.657 33.072 32.500 -0.142 0.000 0.975 4 K HN 0.040 nan 8.250 nan 0.000 0.475 5 P HA -0.156 nan 4.420 nan 0.000 0.264 5 P C 0.852 177.671 177.300 -0.802 0.000 1.173 5 P CA 0.258 62.818 63.100 -0.900 0.000 0.761 5 P CB 0.463 31.297 31.700 -1.443 0.000 0.794 6 I N 2.591 122.730 120.570 -0.718 0.000 2.286 6 I HA -0.220 3.951 4.170 0.000 0.000 0.248 6 I C 1.369 177.287 176.117 -0.333 0.000 1.115 6 I CA 1.320 62.393 61.300 -0.378 0.000 1.392 6 I CB -0.241 37.661 38.000 -0.163 0.000 1.065 6 I HN 0.471 nan 8.210 nan 0.000 0.418 7 W N 0.868 122.051 121.300 -0.196 0.000 2.465 7 W HA -0.041 4.619 4.660 0.000 0.000 0.268 7 W C 1.859 178.185 176.519 -0.322 0.000 1.242 7 W CA 0.774 57.950 57.345 -0.282 0.000 1.248 7 W CB -0.938 28.418 29.460 -0.174 0.000 1.118 7 W HN 0.096 nan 8.180 nan 0.000 0.587 8 E N 0.128 120.135 120.200 -0.322 0.000 2.385 8 E HA -0.101 4.250 4.350 0.000 0.000 0.194 8 E C 2.119 178.495 176.600 -0.374 0.000 1.013 8 E CA 0.494 56.692 56.400 -0.336 0.000 0.866 8 E CB 0.052 29.629 29.700 -0.205 0.000 0.832 8 E HN 0.459 nan 8.360 nan 0.000 0.500 9 Q N -0.029 119.581 119.800 -0.316 0.000 2.089 9 Q HA -0.054 4.286 4.340 0.000 0.000 0.195 9 Q C 2.013 177.875 176.000 -0.230 0.000 0.963 9 Q CA 0.572 56.238 55.803 -0.230 0.000 0.834 9 Q CB 0.305 28.931 28.738 -0.187 0.000 0.906 9 Q HN 0.218 nan 8.270 nan 0.000 0.452 10 I N 0.299 120.692 120.570 -0.295 0.000 2.179 10 I HA -0.157 4.013 4.170 0.000 0.000 0.242 10 I C 2.245 178.202 176.117 -0.267 0.000 1.088 10 I CA 1.638 62.738 61.300 -0.334 0.000 1.357 10 I CB -1.720 35.867 38.000 -0.688 0.000 1.051 10 I HN 0.256 nan 8.210 nan 0.000 0.409 11 G N 1.361 109.936 108.800 -0.375 0.000 2.511 11 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 11 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 11 G C 1.773 176.620 174.900 -0.088 0.000 1.218 11 G CA 1.695 46.616 45.100 -0.299 0.000 0.788 11 G HN 0.514 nan 8.290 nan 0.000 0.560 12 S N 0.196 115.719 115.700 -0.295 0.000 2.400 12 S HA -0.143 4.327 4.470 0.000 0.000 0.232 12 S C 2.333 176.977 174.600 0.073 0.000 1.025 12 S CA 1.788 60.017 58.200 0.048 0.000 0.993 12 S CB -0.477 62.734 63.200 0.019 0.000 0.808 12 S HN 0.304 nan 8.310 nan 0.000 0.478 13 S N 0.168 115.875 115.700 0.011 0.000 2.428 13 S HA 0.065 4.536 4.470 0.000 0.000 0.230 13 S C 1.287 175.943 174.600 0.093 0.000 1.014 13 S CA 0.560 58.784 58.200 0.039 0.000 0.957 13 S CB -0.547 62.651 63.200 -0.003 0.000 0.784 13 S HN 0.598 nan 8.310 nan 0.000 0.499 14 F N 1.958 121.883 119.950 -0.041 0.000 2.149 14 F HA 0.097 4.624 4.527 0.000 0.000 0.294 14 F C 1.820 177.585 175.800 -0.058 0.000 1.095 14 F CA 0.949 58.913 58.000 -0.062 0.000 1.276 14 F CB -0.304 38.607 39.000 -0.148 0.000 1.023 14 F HN 0.130 nan 8.300 nan 0.000 0.480 15 I N 0.955 121.589 120.570 0.106 0.000 2.118 15 I HA -0.359 3.811 4.170 0.000 0.000 0.241 15 I C 2.450 178.682 176.117 0.192 0.000 1.070 15 I CA 2.024 63.410 61.300 0.143 0.000 1.327 15 I CB -1.658 36.572 38.000 0.383 0.000 1.034 15 I HN 0.342 nan 8.210 nan 0.000 0.405 16 Q N 0.533 120.436 119.800 0.171 0.000 2.014 16 Q HA -0.281 4.059 4.340 0.000 0.000 0.207 16 Q C 2.506 178.561 176.000 0.092 0.000 0.993 16 Q CA 2.170 58.067 55.803 0.157 0.000 0.850 16 Q CB -0.661 28.147 28.738 0.117 0.000 0.916 16 Q HN 0.580 nan 8.270 nan 0.000 0.417 17 H N -1.187 117.834 119.070 -0.082 0.000 2.423 17 H HA -0.165 4.392 4.556 0.000 0.000 0.297 17 H C 1.843 177.029 175.328 -0.236 0.000 1.075 17 H CA 1.591 57.550 56.048 -0.148 0.000 1.342 17 H CB -0.112 29.542 29.762 -0.181 0.000 1.395 17 H HN 0.552 nan 8.280 nan 0.000 0.530 18 Y N 0.708 120.668 120.300 -0.567 0.000 2.114 18 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 18 Y C 2.004 177.643 175.900 -0.435 0.000 1.143 18 Y CA 2.015 59.697 58.100 -0.697 0.000 1.135 18 Y CB -0.819 36.993 38.460 -1.079 0.000 0.980 18 Y HN 0.089 nan 8.280 nan 0.000 0.499 19 Y N 0.784 121.060 120.300 -0.040 0.000 2.181 19 Y HA -0.266 4.284 4.550 0.000 0.000 0.288 19 Y C 2.894 178.752 175.900 -0.070 0.000 1.146 19 Y CA 1.901 59.941 58.100 -0.101 0.000 1.164 19 Y CB -1.030 37.398 38.460 -0.054 0.000 0.982 19 Y HN 0.276 nan 8.280 nan 0.000 0.515 20 Q N 0.048 119.880 119.800 0.052 0.000 2.045 20 Q HA -0.238 4.103 4.340 0.000 0.000 0.206 20 Q C 2.059 178.015 176.000 -0.075 0.000 0.991 20 Q CA 1.843 57.649 55.803 0.006 0.000 0.851 20 Q CB -0.391 28.326 28.738 -0.035 0.000 0.911 20 Q HN 0.413 nan 8.270 nan 0.000 0.418 21 L N 0.011 121.086 121.223 -0.247 0.000 2.191 21 L HA -0.122 4.218 4.340 0.000 0.000 0.212 21 L C 2.066 178.814 176.870 -0.204 0.000 1.103 21 L CA 1.371 56.043 54.840 -0.280 0.000 0.769 21 L CB -0.626 41.157 42.059 -0.462 0.000 0.908 21 L HN 0.280 nan 8.230 nan 0.000 0.438 22 F N -0.609 119.131 119.950 -0.350 0.000 2.325 22 F HA -0.084 4.443 4.527 0.000 0.000 0.299 22 F C 2.145 177.933 175.800 -0.021 0.000 1.090 22 F CA 0.968 58.808 58.000 -0.267 0.000 1.392 22 F CB 0.015 38.765 39.000 -0.416 0.000 1.053 22 F HN 0.056 nan 8.300 nan 0.000 0.521 23 A N -0.960 121.965 122.820 0.176 0.000 2.220 23 A HA 0.107 4.427 4.320 0.000 0.000 0.211 23 A C 1.720 179.357 177.584 0.088 0.000 1.176 23 A CA 0.534 52.683 52.037 0.187 0.000 0.834 23 A CB -0.273 18.848 19.000 0.202 0.000 0.868 23 A HN 0.377 nan 8.150 nan 0.000 0.488 24 N N -0.791 117.915 118.700 0.011 0.000 2.407 24 N HA 0.031 4.771 4.740 0.000 0.000 0.182 24 N C -0.836 174.641 175.510 -0.056 0.000 1.079 24 N CA 0.501 53.540 53.050 -0.017 0.000 0.882 24 N CB 0.945 39.417 38.487 -0.024 0.000 1.106 24 N HN 0.345 nan 8.380 nan 0.000 0.461 25 D N 0.100 120.441 120.400 -0.099 0.000 2.684 25 D HA 0.108 4.748 4.640 0.000 0.000 0.233 25 D C 0.529 176.725 176.300 -0.173 0.000 1.374 25 D CA -0.163 53.763 54.000 -0.124 0.000 0.906 25 D CB 0.225 40.969 40.800 -0.094 0.000 1.526 25 D HN -0.108 nan 8.370 nan 0.000 0.518 26 R N -0.172 120.187 120.500 -0.236 0.000 2.139 26 R HA -0.107 4.233 4.340 0.000 0.000 0.243 26 R C 1.798 177.968 176.300 -0.217 0.000 1.145 26 R CA 1.779 57.691 56.100 -0.314 0.000 0.976 26 R CB -0.418 29.628 30.300 -0.423 0.000 0.866 26 R HN 0.426 nan 8.270 nan 0.000 0.449 27 T N -1.851 112.599 114.554 -0.173 0.000 3.228 27 T HA -0.066 4.284 4.350 0.000 0.000 0.261 27 T C 1.364 176.016 174.700 -0.080 0.000 1.171 27 T CA 0.764 62.790 62.100 -0.123 0.000 1.056 27 T CB 0.093 68.895 68.868 -0.110 0.000 0.938 27 T HN 0.281 nan 8.240 nan 0.000 0.539 28 Q N -0.652 119.097 119.800 -0.084 0.000 2.217 28 Q HA 0.338 4.679 4.340 0.000 0.000 0.217 28 Q C 1.310 177.300 176.000 -0.018 0.000 0.844 28 Q CA -0.394 55.382 55.803 -0.046 0.000 0.957 28 Q CB 0.353 29.057 28.738 -0.056 0.000 1.127 28 Q HN 0.367 nan 8.270 nan 0.000 0.503 29 L N -0.248 120.967 121.223 -0.013 0.000 2.275 29 L HA -0.042 4.298 4.340 0.000 0.000 0.215 29 L C 2.106 179.120 176.870 0.241 0.000 1.119 29 L CA 1.545 56.434 54.840 0.081 0.000 0.790 29 L CB -1.347 40.800 42.059 0.147 0.000 0.919 29 L HN 0.334 nan 8.230 nan 0.000 0.443 30 G N 0.298 109.208 108.800 0.183 0.000 2.503 30 G HA2 -0.327 3.634 3.960 0.000 0.000 0.221 30 G HA3 -0.327 3.634 3.960 0.000 0.000 0.221 30 G C 1.668 176.702 174.900 0.224 0.000 1.131 30 G CA 0.978 46.209 45.100 0.219 0.000 0.756 30 G HN 0.489 nan 8.290 nan 0.000 0.572 31 A N 0.733 123.639 122.820 0.144 0.000 2.178 31 A HA 0.099 4.420 4.320 0.000 0.000 0.218 31 A C 2.181 179.839 177.584 0.124 0.000 1.157 31 A CA 1.300 53.407 52.037 0.118 0.000 0.689 31 A CB -0.441 18.611 19.000 0.088 0.000 0.787 31 A HN 0.886 nan 8.150 nan 0.000 0.465 32 I N -5.570 115.066 120.570 0.110 0.000 3.976 32 I HA 0.400 4.570 4.170 0.000 0.000 0.337 32 I C -0.497 175.622 176.117 0.003 0.000 1.359 32 I CA -0.602 60.742 61.300 0.072 0.000 1.098 32 I CB 0.047 38.054 38.000 0.012 0.000 1.027 32 I HN 0.067 nan 8.210 nan 0.000 0.394 33 Y N 2.093 122.515 120.300 0.205 0.000 2.499 33 Y HA 0.633 5.183 4.550 0.000 0.000 0.347 33 Y C 0.439 176.414 175.900 0.124 0.000 0.987 33 Y CA -1.381 56.828 58.100 0.182 0.000 1.044 33 Y CB 1.624 40.190 38.460 0.177 0.000 1.245 33 Y HN 0.010 nan 8.280 nan 0.000 0.461 34 I N -1.585 119.153 120.570 0.281 0.000 3.502 34 I HA 0.385 4.555 4.170 0.000 0.000 0.302 34 I C 0.454 176.662 176.117 0.152 0.000 1.170 34 I CA -0.658 60.743 61.300 0.168 0.000 0.953 34 I CB 0.837 38.908 38.000 0.119 0.000 1.475 34 I HN 0.505 nan 8.210 nan 0.000 0.657 35 D N 1.534 121.994 120.400 0.100 0.000 2.183 35 D HA -0.043 4.597 4.640 0.000 0.000 0.203 35 D C 1.424 177.767 176.300 0.072 0.000 0.969 35 D CA 1.481 55.528 54.000 0.078 0.000 0.842 35 D CB 0.108 40.942 40.800 0.056 0.000 0.957 35 D HN 0.689 nan 8.370 nan 0.000 0.484 36 A N 1.011 123.876 122.820 0.075 0.000 2.840 36 A HA 0.259 4.579 4.320 0.000 0.000 0.269 36 A C 0.688 178.325 177.584 0.090 0.000 1.439 36 A CA -0.205 51.874 52.037 0.070 0.000 1.083 36 A CB -0.102 18.932 19.000 0.057 0.000 1.019 36 A HN -0.094 nan 8.150 nan 0.000 0.607 37 S N -1.039 114.724 115.700 0.105 0.000 2.655 37 S HA 0.481 4.951 4.470 0.000 0.000 0.265 37 S C -0.165 174.497 174.600 0.103 0.000 1.240 37 S CA -0.325 57.955 58.200 0.134 0.000 0.986 37 S CB 1.182 64.479 63.200 0.162 0.000 0.985 37 S HN 0.715 nan 8.310 nan 0.000 0.562 38 C N 2.026 121.403 119.300 0.129 0.000 2.642 38 C HA 0.728 5.188 4.460 0.000 0.000 0.344 38 C C -1.523 173.573 174.990 0.176 0.000 1.110 38 C CA -0.643 58.455 59.018 0.134 0.000 1.298 38 C CB 0.250 28.061 27.740 0.119 0.000 1.827 38 C HN 0.786 nan 8.230 nan 0.000 0.467 39 L N 5.351 126.706 121.223 0.220 0.000 2.381 39 L HA 0.868 5.208 4.340 0.000 0.000 0.268 39 L C -0.384 176.730 176.870 0.407 0.000 0.997 39 L CA 0.295 55.312 54.840 0.296 0.000 0.818 39 L CB 2.401 44.602 42.059 0.236 0.000 1.310 39 L HN 0.736 nan 8.230 nan 0.000 0.416 40 T N 4.393 119.175 114.554 0.380 0.000 2.892 40 T HA 0.272 4.623 4.350 0.000 0.000 0.311 40 T C -1.368 173.606 174.700 0.457 0.000 1.033 40 T CA -0.037 62.292 62.100 0.381 0.000 0.991 40 T CB 0.516 69.511 68.868 0.213 0.000 0.981 40 T HN 0.577 nan 8.240 nan 0.000 0.457 41 W N 4.035 125.562 121.300 0.378 0.000 2.299 41 W HA 0.241 4.901 4.660 0.000 0.000 0.319 41 W C -0.407 176.312 176.519 0.333 0.000 1.008 41 W CA -0.475 57.093 57.345 0.371 0.000 1.384 41 W CB 0.361 29.990 29.460 0.282 0.000 1.220 41 W HN 0.691 nan 8.180 nan 0.000 0.402 42 E N 3.106 123.373 120.200 0.111 0.000 2.246 42 E HA -0.205 4.145 4.350 0.000 0.000 0.211 42 E C 0.997 177.694 176.600 0.161 0.000 1.278 42 E CA 1.552 58.017 56.400 0.109 0.000 0.694 42 E CB -1.346 28.468 29.700 0.191 0.000 1.166 42 E HN 0.991 nan 8.360 nan 0.000 0.370 43 G N 0.166 109.043 108.800 0.129 0.000 2.284 43 G HA2 -0.399 3.561 3.960 0.000 0.000 0.261 43 G HA3 -0.399 3.561 3.960 0.000 0.000 0.261 43 G C 0.308 175.289 174.900 0.135 0.000 0.997 43 G CA 0.732 45.898 45.100 0.111 0.000 0.621 43 G HN 0.392 nan 8.290 nan 0.000 0.534 44 Q N 0.787 120.723 119.800 0.227 0.000 2.296 44 Q HA 0.452 4.793 4.340 0.000 0.000 0.257 44 Q C 0.219 176.343 176.000 0.206 0.000 0.942 44 Q CA -0.285 55.625 55.803 0.179 0.000 0.939 44 Q CB 0.891 29.782 28.738 0.255 0.000 1.198 44 Q HN 0.578 nan 8.270 nan 0.000 0.429 45 Q N 2.760 122.533 119.800 -0.046 0.000 2.230 45 Q HA 0.423 4.763 4.340 0.000 0.000 0.248 45 Q C -1.518 174.295 176.000 -0.311 0.000 0.915 45 Q CA -0.212 55.592 55.803 0.002 0.000 0.900 45 Q CB 0.692 29.428 28.738 -0.004 0.000 1.229 45 Q HN 0.436 nan 8.270 nan 0.000 0.439 46 F N 1.359 121.358 119.950 0.080 0.000 2.561 46 F HA 0.367 4.894 4.527 0.000 0.000 0.313 46 F C -0.394 175.423 175.800 0.030 0.000 1.126 46 F CA -0.700 57.329 58.000 0.048 0.000 0.918 46 F CB 2.213 41.236 39.000 0.039 0.000 1.199 46 F HN 0.470 nan 8.300 nan 0.000 0.444 47 Q N 1.220 121.113 119.800 0.156 0.000 2.345 47 Q HA 0.730 5.070 4.340 0.000 0.000 0.268 47 Q C -0.122 175.926 176.000 0.081 0.000 1.054 47 Q CA -1.038 54.824 55.803 0.099 0.000 0.835 47 Q CB 2.520 31.293 28.738 0.059 0.000 1.339 47 Q HN 1.017 nan 8.270 nan 0.000 0.447 48 G N 1.436 110.272 108.800 0.060 0.000 2.716 48 G HA2 -0.256 3.704 3.960 0.000 0.000 0.686 48 G HA3 -0.256 3.704 3.960 0.000 0.000 0.686 48 G C 0.148 175.059 174.900 0.020 0.000 1.337 48 G CA 0.042 45.169 45.100 0.045 0.000 0.829 48 G HN 0.703 nan 8.290 nan 0.000 0.599 49 K N 1.218 121.632 120.400 0.023 0.000 1.978 49 K HA -0.035 4.286 4.320 0.000 0.000 0.214 49 K C 3.029 179.616 176.600 -0.022 0.000 1.049 49 K CA 2.396 58.684 56.287 0.001 0.000 0.939 49 K CB -0.503 32.033 32.500 0.060 0.000 0.721 49 K HN 1.355 nan 8.250 nan 0.000 0.441 50 A N 1.216 124.039 122.820 0.005 0.000 1.894 50 A HA -0.285 4.036 4.320 0.000 0.000 0.220 50 A C 2.389 179.967 177.584 -0.010 0.000 1.237 50 A CA 2.883 54.919 52.037 -0.001 0.000 0.660 50 A CB -1.281 17.726 19.000 0.012 0.000 0.835 50 A HN 0.612 nan 8.150 nan 0.000 0.461 51 A N -1.095 121.739 122.820 0.022 0.000 2.067 51 A HA 0.051 4.371 4.320 0.000 0.000 0.219 51 A C 2.076 179.656 177.584 -0.007 0.000 1.158 51 A CA 1.411 53.489 52.037 0.069 0.000 0.661 51 A CB -0.529 18.571 19.000 0.167 0.000 0.801 51 A HN 0.563 nan 8.150 nan 0.000 0.452 52 I N -0.932 119.586 120.570 -0.086 0.000 2.206 52 I HA -0.148 4.023 4.170 0.000 0.000 0.239 52 I C 2.328 178.295 176.117 -0.250 0.000 1.078 52 I CA 0.859 62.021 61.300 -0.230 0.000 1.367 52 I CB -0.420 37.360 38.000 -0.367 0.000 1.078 52 I HN 0.130 nan 8.210 nan 0.000 0.413 53 V N 0.989 120.803 119.914 -0.167 0.000 2.252 53 V HA -0.334 3.786 4.120 0.000 0.000 0.249 53 V C 2.549 178.545 176.094 -0.163 0.000 1.056 53 V CA 2.226 64.454 62.300 -0.121 0.000 1.022 53 V CB -0.822 30.967 31.823 -0.056 0.000 0.641 53 V HN 0.515 nan 8.190 nan 0.000 0.445 54 E N 0.752 120.870 120.200 -0.137 0.000 2.033 54 E HA -0.359 3.991 4.350 0.000 0.000 0.199 54 E C 2.278 178.755 176.600 -0.205 0.000 1.011 54 E CA 2.326 58.647 56.400 -0.133 0.000 0.815 54 E CB -0.182 29.475 29.700 -0.072 0.000 0.755 54 E HN 0.488 nan 8.360 nan 0.000 0.451 55 K N 0.935 121.156 120.400 -0.297 0.000 2.020 55 K HA -0.143 4.177 4.320 0.000 0.000 0.212 55 K C 2.343 178.654 176.600 -0.481 0.000 1.050 55 K CA 1.697 57.699 56.287 -0.476 0.000 0.929 55 K CB -0.741 31.131 32.500 -1.046 0.000 0.714 55 K HN 0.252 nan 8.250 nan 0.000 0.443 56 L N 0.364 121.305 121.223 -0.471 0.000 2.131 56 L HA -0.125 4.215 4.340 0.000 0.000 0.210 56 L C 2.215 178.862 176.870 -0.372 0.000 1.092 56 L CA 1.367 55.929 54.840 -0.463 0.000 0.759 56 L CB -0.466 41.383 42.059 -0.349 0.000 0.903 56 L HN 0.151 nan 8.230 nan 0.000 0.435 57 S N -0.308 115.213 115.700 -0.298 0.000 2.447 57 S HA -0.111 4.359 4.470 0.000 0.000 0.233 57 S C 2.041 176.482 174.600 -0.266 0.000 1.006 57 S CA 1.345 59.385 58.200 -0.267 0.000 0.957 57 S CB -0.118 62.964 63.200 -0.198 0.000 0.773 57 S HN 0.615 nan 8.310 nan 0.000 0.507 58 S N 0.771 116.327 115.700 -0.241 0.000 2.575 58 S HA 0.246 4.716 4.470 0.000 0.000 0.215 58 S C 0.447 174.939 174.600 -0.181 0.000 0.966 58 S CA -0.324 57.761 58.200 -0.192 0.000 0.911 58 S CB -0.533 62.585 63.200 -0.136 0.000 0.780 58 S HN 0.331 nan 8.310 nan 0.000 0.514 59 L N 3.412 124.514 121.223 -0.202 0.000 2.584 59 L HA 0.150 4.490 4.340 0.000 0.000 0.272 59 L C -1.247 175.564 176.870 -0.098 0.000 1.195 59 L CA -1.207 53.605 54.840 -0.047 0.000 0.920 59 L CB 0.081 42.257 42.059 0.195 0.000 1.173 59 L HN 0.166 nan 8.230 nan 0.000 0.489 60 P HA -0.147 nan 4.420 nan 0.000 0.261 60 P C -0.175 177.144 177.300 0.032 0.000 1.288 60 P CA 0.464 63.559 63.100 -0.009 0.000 0.751 60 P CB -0.613 31.116 31.700 0.048 0.000 1.103 61 F N -1.744 118.205 119.950 -0.003 0.000 2.408 61 F HA 0.514 5.041 4.527 0.000 0.000 0.325 61 F C 1.315 177.106 175.800 -0.015 0.000 1.082 61 F CA -0.923 57.084 58.000 0.013 0.000 1.032 61 F CB 0.585 39.614 39.000 0.049 0.000 1.259 61 F HN -0.338 nan 8.300 nan 0.000 0.503 62 Q N 0.146 120.036 119.800 0.151 0.000 2.619 62 Q HA 0.298 4.638 4.340 0.000 0.000 0.230 62 Q C -0.565 175.545 176.000 0.183 0.000 0.871 62 Q CA 0.041 55.862 55.803 0.029 0.000 0.934 62 Q CB 0.658 29.402 28.738 0.009 0.000 1.183 62 Q HN 0.600 nan 8.270 nan 0.000 0.631 63 K N 0.888 121.422 120.400 0.223 0.000 2.292 63 K HA 0.559 4.879 4.320 0.000 0.000 0.257 63 K C -1.319 175.386 176.600 0.175 0.000 0.940 63 K CA -0.350 56.048 56.287 0.185 0.000 0.811 63 K CB 2.585 35.143 32.500 0.096 0.000 1.120 63 K HN 0.039 nan 8.250 nan 0.000 0.428 64 I N 1.209 121.858 120.570 0.132 0.000 2.828 64 I HA 0.274 4.444 4.170 0.000 0.000 0.302 64 I C -1.595 174.498 176.117 -0.039 0.000 1.101 64 I CA -0.430 60.854 61.300 -0.027 0.000 1.031 64 I CB 2.273 40.164 38.000 -0.182 0.000 1.231 64 I HN 0.624 nan 8.210 nan 0.000 0.427 65 Q N 3.807 123.486 119.800 -0.201 0.000 2.379 65 Q HA 0.514 4.854 4.340 0.000 0.000 0.278 65 Q C -1.908 173.854 176.000 -0.397 0.000 1.068 65 Q CA -0.776 54.940 55.803 -0.145 0.000 0.816 65 Q CB 2.193 30.892 28.738 -0.065 0.000 1.387 65 Q HN 0.750 nan 8.270 nan 0.000 0.413 66 H N -0.403 118.649 119.070 -0.030 0.000 2.821 66 H HA 0.529 5.086 4.556 0.000 0.000 0.373 66 H C -1.279 174.028 175.328 -0.035 0.000 1.165 66 H CA -0.594 55.410 56.048 -0.073 0.000 1.154 66 H CB 2.220 31.831 29.762 -0.251 0.000 1.765 66 H HN 0.502 nan 8.280 nan 0.000 0.549 67 S N 2.181 117.959 115.700 0.130 0.000 2.652 67 S HA 0.309 4.779 4.470 0.000 0.000 0.252 67 S C -0.647 173.986 174.600 0.054 0.000 1.219 67 S CA -0.893 57.350 58.200 0.070 0.000 1.151 67 S CB 0.173 63.403 63.200 0.050 0.000 1.080 67 S HN 0.400 nan 8.310 nan 0.000 0.481 68 I N 3.623 124.200 120.570 0.012 0.000 2.576 68 I HA 0.068 4.238 4.170 0.000 0.000 0.288 68 I C 1.329 177.434 176.117 -0.021 0.000 1.126 68 I CA 0.353 61.643 61.300 -0.016 0.000 1.362 68 I CB -0.473 37.536 38.000 0.016 0.000 1.419 68 I HN 0.659 nan 8.210 nan 0.000 0.533 69 T N 4.881 119.397 114.554 -0.062 0.000 2.937 69 T HA 0.219 4.569 4.350 0.000 0.000 0.260 69 T C 0.756 175.424 174.700 -0.053 0.000 1.051 69 T CA 0.743 62.808 62.100 -0.058 0.000 1.141 69 T CB 0.346 69.162 68.868 -0.088 0.000 0.879 69 T HN 0.744 nan 8.240 nan 0.000 0.459 70 A N 1.436 124.214 122.820 -0.071 0.000 2.574 70 A HA 0.678 4.999 4.320 0.000 0.000 0.297 70 A C -1.716 175.829 177.584 -0.063 0.000 1.062 70 A CA -1.015 50.987 52.037 -0.058 0.000 0.686 70 A CB 1.314 20.270 19.000 -0.074 0.000 1.285 70 A HN 0.289 nan 8.150 nan 0.000 0.403 71 Q N 1.565 121.333 119.800 -0.052 0.000 2.296 71 Q HA 0.568 4.908 4.340 0.000 0.000 0.254 71 Q C -1.975 173.890 176.000 -0.225 0.000 0.936 71 Q CA -0.780 54.954 55.803 -0.114 0.000 0.834 71 Q CB 2.205 30.947 28.738 0.006 0.000 1.340 71 Q HN 0.519 nan 8.270 nan 0.000 0.428 72 D N 2.742 122.947 120.400 -0.325 0.000 2.256 72 D HA 0.409 5.049 4.640 0.000 0.000 0.246 72 D C -0.647 175.400 176.300 -0.422 0.000 1.042 72 D CA -0.284 53.560 54.000 -0.260 0.000 0.841 72 D CB 1.335 42.059 40.800 -0.126 0.000 1.223 72 D HN 0.495 nan 8.370 nan 0.000 0.470 73 H N 1.153 120.272 119.070 0.082 0.000 2.600 73 H HA 0.444 5.000 4.556 0.000 0.000 0.357 73 H C -0.388 174.981 175.328 0.069 0.000 1.106 73 H CA -0.552 55.555 56.048 0.098 0.000 1.193 73 H CB 2.339 32.206 29.762 0.176 0.000 1.594 73 H HN 0.297 nan 8.280 nan 0.000 0.526 74 Q N 2.049 121.838 119.800 -0.019 0.000 2.377 74 Q HA 0.324 4.664 4.340 0.000 0.000 0.279 74 Q C -2.917 172.776 176.000 -0.511 0.000 1.049 74 Q CA -2.011 53.575 55.803 -0.361 0.000 0.825 74 Q CB 3.804 32.404 28.738 -0.229 0.000 1.401 74 Q HN 0.399 nan 8.270 nan 0.000 0.404 75 P HA 0.088 nan 4.420 nan 0.000 0.286 75 P C -0.707 176.387 177.300 -0.344 0.000 1.261 75 P CA -0.198 62.547 63.100 -0.592 0.000 0.821 75 P CB 1.388 32.551 31.700 -0.895 0.000 1.013 76 T N -0.863 113.587 114.554 -0.174 0.000 2.944 76 T HA 0.424 4.774 4.350 0.000 0.000 0.284 76 T C -1.802 172.852 174.700 -0.077 0.000 1.010 76 T CA -2.076 59.958 62.100 -0.111 0.000 1.025 76 T CB 0.507 69.341 68.868 -0.057 0.000 1.079 76 T HN 0.080 nan 8.240 nan 0.000 0.516 77 P HA -0.036 nan 4.420 nan 0.000 0.216 77 P C 0.484 177.775 177.300 -0.014 0.000 1.150 77 P CA 0.965 64.043 63.100 -0.037 0.000 0.843 77 P CB -0.022 31.659 31.700 -0.031 0.000 0.787 78 D N -1.182 119.215 120.400 -0.005 0.000 2.400 78 D HA 0.080 4.720 4.640 0.000 0.000 0.243 78 D C -0.018 176.301 176.300 0.032 0.000 1.184 78 D CA 0.231 54.238 54.000 0.011 0.000 0.853 78 D CB -0.654 40.153 40.800 0.011 0.000 0.944 78 D HN -0.087 nan 8.370 nan 0.000 0.501 79 S N -0.548 115.176 115.700 0.041 0.000 3.682 79 S HA -0.179 4.292 4.470 0.000 0.000 0.354 79 S C 0.237 174.945 174.600 0.180 0.000 1.034 79 S CA 0.194 58.453 58.200 0.097 0.000 1.084 79 S CB -1.800 61.450 63.200 0.083 0.000 0.903 79 S HN 0.452 nan 8.310 nan 0.000 0.470 80 C N 0.426 119.813 119.300 0.145 0.000 2.871 80 C HA 0.834 5.294 4.460 0.000 0.000 0.351 80 C C 0.369 175.424 174.990 0.109 0.000 1.338 80 C CA -0.845 58.302 59.018 0.214 0.000 1.686 80 C CB 1.174 28.985 27.740 0.118 0.000 2.135 80 C HN 0.650 nan 8.230 nan 0.000 0.476 81 I N 1.763 122.373 120.570 0.067 0.000 2.447 81 I HA 0.472 4.642 4.170 0.000 0.000 0.287 81 I C -0.778 175.326 176.117 -0.021 0.000 1.023 81 I CA -0.120 61.147 61.300 -0.055 0.000 1.083 81 I CB 1.270 39.147 38.000 -0.204 0.000 1.245 81 I HN 0.477 nan 8.210 nan 0.000 0.434 82 I N 5.170 125.724 120.570 -0.026 0.000 2.404 82 I HA 0.453 4.623 4.170 0.000 0.000 0.293 82 I C -0.523 175.600 176.117 0.010 0.000 0.992 82 I CA 0.114 61.408 61.300 -0.010 0.000 1.149 82 I CB 1.312 39.288 38.000 -0.039 0.000 1.315 82 I HN 0.534 nan 8.210 nan 0.000 0.446 83 S N 8.195 123.918 115.700 0.039 0.000 2.513 83 S HA 0.597 5.067 4.470 0.000 0.000 0.299 83 S C -0.710 173.856 174.600 -0.057 0.000 1.087 83 S CA -0.678 57.526 58.200 0.006 0.000 1.012 83 S CB 1.960 65.269 63.200 0.180 0.000 1.044 83 S HN 0.678 nan 8.310 nan 0.000 0.485 84 M N 3.255 122.768 119.600 -0.145 0.000 2.321 84 M HA 0.618 5.099 4.480 0.000 0.000 0.315 84 M C -1.972 174.245 176.300 -0.139 0.000 1.052 84 M CA -0.557 54.648 55.300 -0.158 0.000 0.936 84 M CB 1.180 33.678 32.600 -0.170 0.000 1.639 84 M HN 0.451 nan 8.290 nan 0.000 0.433 85 V N 5.272 125.114 119.914 -0.120 0.000 2.540 85 V HA 0.640 4.760 4.120 0.000 0.000 0.302 85 V C -0.934 175.018 176.094 -0.237 0.000 1.035 85 V CA -0.673 61.573 62.300 -0.090 0.000 0.873 85 V CB 2.060 33.953 31.823 0.117 0.000 0.992 85 V HN 0.682 nan 8.190 nan 0.000 0.428 86 V N 3.848 123.592 119.914 -0.284 0.000 2.531 86 V HA 0.996 5.116 4.120 0.000 0.000 0.301 86 V C 0.436 176.251 176.094 -0.464 0.000 1.034 86 V CA 0.311 62.374 62.300 -0.394 0.000 0.865 86 V CB 1.300 32.985 31.823 -0.230 0.000 0.995 86 V HN 1.094 nan 8.190 nan 0.000 0.424 87 G N 3.953 112.292 108.800 -0.768 0.000 2.578 87 G HA2 0.611 4.571 3.960 0.000 0.000 0.302 87 G HA3 0.611 4.571 3.960 0.000 0.000 0.302 87 G C -1.863 172.913 174.900 -0.208 0.000 1.243 87 G CA -0.439 44.402 45.100 -0.432 0.000 0.843 87 G HN 0.488 nan 8.290 nan 0.000 0.486 88 Q N -0.899 119.030 119.800 0.215 0.000 2.416 88 Q HA 0.626 4.966 4.340 0.000 0.000 0.281 88 Q C -1.476 174.699 176.000 0.292 0.000 1.067 88 Q CA -0.841 55.145 55.803 0.304 0.000 0.809 88 Q CB 2.996 31.791 28.738 0.095 0.000 1.418 88 Q HN 0.682 nan 8.270 nan 0.000 0.411 89 L N -1.713 119.585 121.223 0.125 0.000 2.415 89 L HA 0.739 5.079 4.340 0.000 0.000 0.256 89 L C -1.263 175.545 176.870 -0.102 0.000 1.010 89 L CA -0.781 53.969 54.840 -0.150 0.000 0.826 89 L CB 1.810 43.587 42.059 -0.471 0.000 1.405 89 L HN 0.484 nan 8.230 nan 0.000 0.410 90 K N 1.243 121.555 120.400 -0.146 0.000 2.545 90 K HA 0.843 5.163 4.320 0.000 0.000 0.252 90 K C -1.381 175.172 176.600 -0.078 0.000 0.948 90 K CA -0.541 55.705 56.287 -0.068 0.000 0.827 90 K CB 1.777 34.256 32.500 -0.034 0.000 1.128 90 K HN 1.041 nan 8.250 nan 0.000 0.429 91 A N 4.930 127.730 122.820 -0.034 0.000 2.366 91 A HA 0.330 4.651 4.320 0.000 0.000 0.322 91 A C 0.003 177.620 177.584 0.055 0.000 1.397 91 A CA -0.130 51.910 52.037 0.004 0.000 0.984 91 A CB 0.049 19.069 19.000 0.035 0.000 1.149 91 A HN 1.068 nan 8.150 nan 0.000 0.540 92 D N 0.984 121.421 120.400 0.063 0.000 3.685 92 D HA -0.169 4.471 4.640 0.000 0.000 0.152 92 D C 0.190 176.517 176.300 0.045 0.000 0.966 92 D CA 1.516 55.555 54.000 0.065 0.000 1.085 92 D CB -0.389 40.462 40.800 0.083 0.000 0.521 92 D HN 0.596 nan 8.370 nan 0.000 0.543 93 E N 1.755 121.983 120.200 0.047 0.000 2.437 93 E HA 0.138 4.488 4.350 0.000 0.000 0.195 93 E C -0.527 176.099 176.600 0.044 0.000 1.029 93 E CA 0.080 56.504 56.400 0.039 0.000 0.948 93 E CB -0.130 29.590 29.700 0.035 0.000 1.082 93 E HN 0.231 nan 8.360 nan 0.000 0.456 94 D N 2.108 122.538 120.400 0.050 0.000 2.362 94 D HA 0.101 4.741 4.640 0.000 0.000 0.242 94 D C -2.073 174.258 176.300 0.052 0.000 1.132 94 D CA -1.474 52.561 54.000 0.058 0.000 0.907 94 D CB 0.625 41.466 40.800 0.068 0.000 1.195 94 D HN -0.005 nan 8.370 nan 0.000 0.429 95 P HA 0.092 nan 4.420 nan 0.000 0.271 95 P C 0.253 177.586 177.300 0.054 0.000 1.216 95 P CA -0.188 62.951 63.100 0.064 0.000 0.776 95 P CB 0.707 32.462 31.700 0.091 0.000 0.881 96 I N 2.995 123.589 120.570 0.041 0.000 2.845 96 I HA -0.041 4.129 4.170 0.000 0.000 0.296 96 I C 1.091 177.229 176.117 0.035 0.000 1.216 96 I CA 1.218 62.535 61.300 0.028 0.000 1.438 96 I CB -0.306 37.705 38.000 0.019 0.000 1.342 96 I HN 0.278 nan 8.210 nan 0.000 0.577 97 M N 3.886 123.510 119.600 0.041 0.000 2.531 97 M HA 0.431 4.911 4.480 0.000 0.000 0.286 97 M C 0.080 176.430 176.300 0.084 0.000 1.232 97 M CA -0.513 54.813 55.300 0.044 0.000 0.877 97 M CB 2.359 34.994 32.600 0.059 0.000 1.726 97 M HN 0.641 nan 8.290 nan 0.000 0.463 98 G N 0.950 109.769 108.800 0.033 0.000 2.580 98 G HA2 0.746 4.706 3.960 0.000 0.000 0.278 98 G HA3 0.746 4.706 3.960 0.000 0.000 0.278 98 G C -1.264 173.709 174.900 0.122 0.000 1.212 98 G CA -0.228 44.892 45.100 0.034 0.000 0.939 98 G HN 0.794 nan 8.290 nan 0.000 0.513 99 F N -1.821 118.033 119.950 -0.161 0.000 2.829 99 F HA 0.574 5.101 4.527 0.000 0.000 0.319 99 F C -1.119 174.569 175.800 -0.186 0.000 1.153 99 F CA -1.341 56.493 58.000 -0.276 0.000 0.912 99 F CB 0.856 39.715 39.000 -0.236 0.000 1.292 99 F HN 0.911 nan 8.300 nan 0.000 0.447 100 H N 0.506 119.338 119.070 -0.398 0.000 2.851 100 H HA 0.760 5.317 4.556 0.000 0.000 0.372 100 H C -1.892 173.297 175.328 -0.232 0.000 1.158 100 H CA -0.930 54.868 56.048 -0.416 0.000 1.159 100 H CB 2.673 32.242 29.762 -0.323 0.000 1.757 100 H HN 0.972 nan 8.280 nan 0.000 0.546 101 Q N 2.745 122.504 119.800 -0.067 0.000 2.495 101 Q HA 0.445 4.785 4.340 0.000 0.000 0.287 101 Q C -1.728 174.030 176.000 -0.404 0.000 1.078 101 Q CA -1.194 54.519 55.803 -0.150 0.000 0.793 101 Q CB 2.936 31.734 28.738 0.100 0.000 1.459 101 Q HN 0.701 nan 8.270 nan 0.000 0.422 102 M N 2.393 121.643 119.600 -0.584 0.000 2.501 102 M HA 0.578 5.058 4.480 0.000 0.000 0.293 102 M C -2.104 173.824 176.300 -0.619 0.000 1.192 102 M CA -0.360 54.659 55.300 -0.468 0.000 0.886 102 M CB 1.725 34.146 32.600 -0.298 0.000 1.710 102 M HN 0.716 nan 8.290 nan 0.000 0.457 103 F N 3.321 123.256 119.950 -0.026 0.000 2.591 103 F HA 0.643 5.171 4.527 0.000 0.000 0.309 103 F C -1.052 174.704 175.800 -0.072 0.000 1.098 103 F CA -0.823 57.157 58.000 -0.034 0.000 0.937 103 F CB 1.877 40.850 39.000 -0.044 0.000 1.250 103 F HN 0.452 nan 8.300 nan 0.000 0.447 104 L N 4.489 125.789 121.223 0.129 0.000 2.345 104 L HA 0.621 4.961 4.340 0.000 0.000 0.274 104 L C -1.318 175.553 176.870 0.001 0.000 0.999 104 L CA -0.265 54.606 54.840 0.051 0.000 0.849 104 L CB 0.854 42.949 42.059 0.060 0.000 1.220 104 L HN 0.498 nan 8.230 nan 0.000 0.422 105 L N 4.158 125.351 121.223 -0.050 0.000 2.379 105 L HA 0.597 4.938 4.340 0.000 0.000 0.269 105 L C -0.117 176.892 176.870 0.232 0.000 1.084 105 L CA -0.656 54.167 54.840 -0.029 0.000 0.802 105 L CB 1.348 43.320 42.059 -0.145 0.000 1.175 105 L HN 0.566 nan 8.230 nan 0.000 0.448 106 K N 1.343 121.903 120.400 0.268 0.000 2.502 106 K HA 0.301 4.621 4.320 0.000 0.000 0.257 106 K C -1.251 175.274 176.600 -0.125 0.000 0.938 106 K CA -0.787 55.593 56.287 0.157 0.000 0.819 106 K CB 2.087 34.620 32.500 0.055 0.000 1.333 106 K HN 0.511 nan 8.250 nan 0.000 0.434 107 N N 3.380 121.724 118.700 -0.593 0.000 2.420 107 N HA 0.345 5.085 4.740 0.000 0.000 0.249 107 N C -1.324 173.920 175.510 -0.443 0.000 1.033 107 N CA -0.174 52.298 53.050 -0.963 0.000 0.944 107 N CB 0.406 38.072 38.487 -1.367 0.000 1.113 107 N HN 0.431 nan 8.380 nan 0.000 0.502 108 I N 2.470 122.851 120.570 -0.316 0.000 2.686 108 I HA 0.243 4.413 4.170 0.000 0.000 0.295 108 I C 0.027 176.060 176.117 -0.140 0.000 1.114 108 I CA -0.882 60.315 61.300 -0.171 0.000 1.038 108 I CB 1.830 39.777 38.000 -0.088 0.000 1.238 108 I HN 0.578 nan 8.210 nan 0.000 0.420 109 N N 2.976 121.614 118.700 -0.103 0.000 2.708 109 N HA -0.253 4.487 4.740 0.000 0.000 0.251 109 N C -0.123 175.331 175.510 -0.094 0.000 1.123 109 N CA 1.516 54.521 53.050 -0.075 0.000 0.739 109 N CB -0.948 37.511 38.487 -0.046 0.000 1.113 109 N HN 0.866 nan 8.380 nan 0.000 0.561 110 D N -2.756 117.554 120.400 -0.150 0.000 2.716 110 D HA -0.158 4.482 4.640 0.000 0.000 0.239 110 D C -0.711 175.496 176.300 -0.155 0.000 1.125 110 D CA 1.357 55.259 54.000 -0.165 0.000 0.681 110 D CB -1.104 39.642 40.800 -0.090 0.000 1.070 110 D HN 0.720 nan 8.370 nan 0.000 0.432 111 A N 0.234 122.922 122.820 -0.221 0.000 2.566 111 A HA 0.563 4.883 4.320 0.000 0.000 0.297 111 A C -1.204 176.265 177.584 -0.192 0.000 1.059 111 A CA -0.812 51.154 52.037 -0.118 0.000 0.691 111 A CB 0.855 19.838 19.000 -0.029 0.000 1.282 111 A HN 0.184 nan 8.150 nan 0.000 0.401 112 W N 1.771 123.075 121.300 0.008 0.000 2.322 112 W HA 0.508 5.169 4.660 0.001 0.000 0.307 112 W C 0.122 176.639 176.519 -0.004 0.000 1.220 112 W CA -0.020 57.317 57.345 -0.014 0.000 1.210 112 W CB 1.679 31.121 29.460 -0.030 0.000 1.223 112 W HN 0.670 nan 8.180 nan 0.000 0.511 113 V N 1.151 121.155 119.914 0.150 0.000 2.876 113 V HA 0.494 4.614 4.120 0.000 0.000 0.312 113 V C -0.407 175.702 176.094 0.027 0.000 1.085 113 V CA -1.699 60.666 62.300 0.108 0.000 0.945 113 V CB 1.015 32.897 31.823 0.098 0.000 1.017 113 V HN 0.605 nan 8.190 nan 0.000 0.428 114 C N 3.662 122.966 119.300 0.006 0.000 2.514 114 C HA 0.590 5.050 4.460 0.000 0.000 0.392 114 C C 1.851 176.981 174.990 0.234 0.000 1.294 114 C CA 0.833 59.861 59.018 0.018 0.000 1.957 114 C CB 0.208 27.969 27.740 0.035 0.000 2.541 114 C HN 1.256 nan 8.230 nan 0.000 0.569 115 T N 1.920 116.591 114.554 0.196 0.000 2.978 115 T HA 0.248 4.599 4.350 0.000 0.000 0.248 115 T C 0.356 175.189 174.700 0.222 0.000 1.018 115 T CA 0.142 62.364 62.100 0.204 0.000 1.026 115 T CB -0.049 68.894 68.868 0.125 0.000 1.032 115 T HN 0.706 nan 8.240 nan 0.000 0.485 116 N N 1.680 120.511 118.700 0.219 0.000 2.249 116 N HA 0.488 5.228 4.740 0.000 0.000 0.296 116 N C -2.227 173.436 175.510 0.255 0.000 1.051 116 N CA -0.317 52.853 53.050 0.200 0.000 0.815 116 N CB 2.497 41.054 38.487 0.117 0.000 1.487 116 N HN 0.291 nan 8.380 nan 0.000 0.475 117 D N 2.237 122.789 120.400 0.254 0.000 2.970 117 D HA 0.411 5.051 4.640 0.000 0.000 0.230 117 D C -1.230 175.150 176.300 0.134 0.000 1.276 117 D CA -0.180 53.952 54.000 0.219 0.000 0.910 117 D CB 1.497 42.609 40.800 0.519 0.000 1.590 117 D HN 0.365 nan 8.370 nan 0.000 0.551 118 M N 3.269 122.852 119.600 -0.028 0.000 2.326 118 M HA 0.467 4.947 4.480 0.000 0.000 0.306 118 M C -1.310 174.993 176.300 0.005 0.000 1.054 118 M CA -0.984 54.327 55.300 0.018 0.000 0.922 118 M CB 2.683 35.248 32.600 -0.059 0.000 1.632 118 M HN 0.358 nan 8.290 nan 0.000 0.436 119 F N 2.707 122.594 119.950 -0.106 0.000 2.578 119 F HA 0.773 5.300 4.527 0.000 0.000 0.311 119 F C -1.081 174.555 175.800 -0.273 0.000 1.094 119 F CA -0.455 57.392 58.000 -0.255 0.000 0.923 119 F CB 1.647 40.244 39.000 -0.671 0.000 1.230 119 F HN 0.616 nan 8.300 nan 0.000 0.450 120 R N 6.819 126.659 120.500 -1.100 0.000 2.572 120 R HA 0.407 4.748 4.340 0.000 0.000 0.273 120 R C -2.080 173.726 176.300 -0.823 0.000 1.168 120 R CA -0.652 55.001 56.100 -0.744 0.000 1.021 120 R CB 1.233 31.333 30.300 -0.333 0.000 1.249 120 R HN 0.837 nan 8.270 nan 0.000 0.423 121 L N 3.003 123.898 121.223 -0.547 0.000 2.461 121 L HA 0.315 4.655 4.340 0.000 0.000 0.272 121 L C 0.574 177.299 176.870 -0.242 0.000 1.197 121 L CA -0.130 54.544 54.840 -0.277 0.000 0.836 121 L CB 1.089 43.112 42.059 -0.059 0.000 1.105 121 L HN 0.763 nan 8.230 nan 0.000 0.477 122 A N 5.603 128.314 122.820 -0.182 0.000 2.415 122 A HA 0.412 4.732 4.320 0.000 0.000 0.309 122 A C -0.156 177.361 177.584 -0.112 0.000 1.356 122 A CA -0.488 51.433 52.037 -0.194 0.000 0.998 122 A CB -0.282 18.602 19.000 -0.194 0.000 1.145 122 A HN 0.605 nan 8.150 nan 0.000 0.545 123 L N 2.920 124.090 121.223 -0.089 0.000 2.410 123 L HA 0.117 4.457 4.340 0.000 0.000 0.273 123 L C 0.929 177.792 176.870 -0.012 0.000 1.152 123 L CA -0.158 54.674 54.840 -0.014 0.000 0.855 123 L CB 0.414 42.478 42.059 0.009 0.000 1.129 123 L HN 0.812 nan 8.230 nan 0.000 0.463 124 H N 3.994 123.008 119.070 -0.093 0.000 2.790 124 H HA 0.071 4.628 4.556 0.000 0.000 0.358 124 H C -0.136 174.957 175.328 -0.392 0.000 1.103 124 H CA -0.783 55.098 56.048 -0.279 0.000 1.426 124 H CB 0.684 30.228 29.762 -0.363 0.000 1.424 124 H HN 0.597 nan 8.280 nan 0.000 0.599 125 N N 4.448 123.093 118.700 -0.093 0.000 2.419 125 N HA 0.183 4.923 4.740 0.000 0.000 0.277 125 N C -1.453 173.745 175.510 -0.520 0.000 1.006 125 N CA -0.280 52.648 53.050 -0.204 0.000 0.923 125 N CB 1.291 39.732 38.487 -0.077 0.000 1.140 125 N HN 0.263 nan 8.380 nan 0.000 0.488 126 F N 0.000 119.931 119.950 -0.032 0.000 2.286 126 F HA 0.000 4.527 4.527 0.000 0.000 0.279 126 F CA 0.000 57.955 58.000 -0.076 0.000 1.383 126 F CB 0.000 38.934 39.000 -0.111 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574