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 2bbk_1_L DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.724 174.700 0.040 0.000 1.109 7 T CA 0.000 62.122 62.100 0.036 0.000 1.349 7 T CB 0.000 68.884 68.868 0.026 0.000 0.612 8 D N 5.085 125.507 120.400 0.037 0.000 2.356 8 D HA 0.174 4.814 4.640 -0.000 0.000 0.272 8 D C -1.311 175.019 176.300 0.051 0.000 1.337 8 D CA -1.686 52.336 54.000 0.037 0.000 0.970 8 D CB 1.147 41.966 40.800 0.032 0.000 1.092 8 D HN 0.119 nan 8.370 nan 0.000 0.516 9 P HA -0.116 nan 4.420 nan 0.000 0.222 9 P C 0.884 178.223 177.300 0.066 0.000 1.147 9 P CA 0.854 63.992 63.100 0.063 0.000 0.790 9 P CB 0.236 31.966 31.700 0.049 0.000 0.780 10 R N -0.609 119.922 120.500 0.051 0.000 2.275 10 R HA 0.282 4.622 4.340 -0.000 0.000 0.199 10 R C 1.137 177.471 176.300 0.056 0.000 0.989 10 R CA -0.000 56.128 56.100 0.047 0.000 1.016 10 R CB -0.186 30.134 30.300 0.033 0.000 0.918 10 R HN 0.140 nan 8.270 nan 0.000 0.473 11 A N 1.800 124.658 122.820 0.062 0.000 2.366 11 A HA 0.123 4.443 4.320 -0.000 0.000 0.249 11 A C -0.122 177.520 177.584 0.096 0.000 1.084 11 A CA -0.422 51.654 52.037 0.064 0.000 0.794 11 A CB 0.291 19.321 19.000 0.050 0.000 1.034 11 A HN 0.167 nan 8.150 nan 0.000 0.491 12 K N 0.600 121.053 120.400 0.088 0.000 2.524 12 K HA -0.023 4.297 4.320 -0.000 0.000 0.279 12 K C -0.457 176.255 176.600 0.185 0.000 0.993 12 K CA 0.038 56.400 56.287 0.125 0.000 1.030 12 K CB 0.269 32.820 32.500 0.085 0.000 0.891 12 K HN 0.637 nan 8.250 nan 0.000 0.488 13 W N 4.764 126.084 121.300 0.034 0.000 2.210 13 W HA 0.239 4.899 4.660 -0.000 0.000 0.330 13 W C -1.142 175.413 176.519 0.059 0.000 1.334 13 W CA -0.241 57.135 57.345 0.052 0.000 1.227 13 W CB 0.650 30.148 29.460 0.063 0.000 1.178 13 W HN 0.173 nan 8.180 nan 0.000 0.560 14 V N 9.332 128.987 119.914 -0.432 0.000 2.376 14 V HA 0.286 4.406 4.120 -0.000 0.000 0.287 14 V C -1.714 173.933 176.094 -0.745 0.000 1.015 14 V CA -1.874 60.179 62.300 -0.412 0.000 0.834 14 V CB 1.079 32.774 31.823 -0.213 0.000 1.001 14 V HN 0.462 nan 8.190 nan 0.000 0.428 15 P HA 0.492 nan 4.420 nan 0.000 0.276 15 P C -1.190 175.965 177.300 -0.241 0.000 1.252 15 P CA -0.456 62.258 63.100 -0.643 0.000 0.802 15 P CB 0.894 32.446 31.700 -0.247 0.000 1.035 16 Q N -0.776 118.958 119.800 -0.111 0.000 2.495 16 Q HA 0.586 4.926 4.340 -0.000 0.000 0.287 16 Q C -1.190 174.881 176.000 0.118 0.000 1.078 16 Q CA -0.556 55.251 55.803 0.006 0.000 0.793 16 Q CB 0.934 29.690 28.738 0.031 0.000 1.459 16 Q HN 0.154 nan 8.270 nan 0.000 0.422 17 D N -0.227 120.266 120.400 0.156 0.000 2.804 17 D HA 0.178 4.818 4.640 -0.000 0.000 0.308 17 D C -0.451 176.044 176.300 0.325 0.000 1.371 17 D CA 0.016 54.196 54.000 0.300 0.000 0.823 17 D CB 0.193 41.072 40.800 0.131 0.000 1.126 17 D HN 0.683 nan 8.370 nan 0.000 0.467 18 N N -0.908 117.959 118.700 0.280 0.000 2.266 18 N HA 0.012 4.752 4.740 -0.000 0.000 0.217 18 N C -0.521 175.042 175.510 0.089 0.000 1.211 18 N CA -0.120 53.025 53.050 0.157 0.000 0.881 18 N CB 0.808 39.348 38.487 0.088 0.000 1.153 18 N HN 0.008 nan 8.380 nan 0.000 0.489 19 D N 1.419 121.880 120.400 0.102 0.000 2.505 19 D HA 0.214 4.854 4.640 -0.000 0.000 0.250 19 D C 1.342 177.547 176.300 -0.159 0.000 1.164 19 D CA -0.724 53.266 54.000 -0.016 0.000 0.870 19 D CB 1.394 42.213 40.800 0.032 0.000 1.160 19 D HN 0.238 nan 8.370 nan 0.000 0.549 20 I N 0.584 120.899 120.570 -0.424 0.000 2.756 20 I HA -0.087 4.083 4.170 -0.000 0.000 0.262 20 I C 1.020 177.055 176.117 -0.137 0.000 1.225 20 I CA 0.721 61.596 61.300 -0.709 0.000 1.472 20 I CB 0.016 37.581 38.000 -0.725 0.000 1.094 20 I HN 0.275 nan 8.210 nan 0.000 0.454 21 Q N 1.691 121.462 119.800 -0.049 0.000 2.425 21 Q HA 0.333 4.673 4.340 -0.000 0.000 0.204 21 Q C 0.882 176.936 176.000 0.091 0.000 0.933 21 Q CA 0.217 56.038 55.803 0.031 0.000 0.939 21 Q CB 0.375 29.112 28.738 -0.001 0.000 1.044 21 Q HN 0.681 nan 8.270 nan 0.000 0.513 22 A N -0.056 122.844 122.820 0.133 0.000 2.302 22 A HA 0.105 4.425 4.320 -0.000 0.000 0.285 22 A C 0.768 178.529 177.584 0.295 0.000 1.105 22 A CA -0.523 51.616 52.037 0.169 0.000 0.816 22 A CB 0.870 19.952 19.000 0.137 0.000 1.067 22 A HN 0.400 nan 8.150 nan 0.000 0.489 23 c N 0.695 119.447 118.600 0.253 0.000 2.472 23 c HA -0.012 4.558 4.570 -0.000 0.000 0.278 23 c C 1.370 175.755 174.090 0.492 0.000 1.447 23 c CA 1.270 57.797 56.329 0.331 0.000 1.773 23 c CB -1.611 41.035 42.510 0.227 0.000 1.793 23 c HN 0.864 nan 8.230 nan 0.000 0.544 24 D N -1.535 119.080 120.400 0.358 0.000 2.340 24 D HA 0.006 4.646 4.640 -0.000 0.000 0.217 24 D C 0.461 176.883 176.300 0.202 0.000 1.081 24 D CA -0.404 53.731 54.000 0.225 0.000 0.842 24 D CB -0.907 39.843 40.800 -0.083 0.000 0.934 24 D HN 0.537 nan 8.370 nan 0.000 0.511 25 Y N 2.650 123.069 120.300 0.198 0.000 2.712 25 Y HA -0.041 4.509 4.550 -0.000 0.000 0.333 25 Y C 1.817 177.783 175.900 0.110 0.000 1.225 25 Y CA -0.844 57.278 58.100 0.035 0.000 1.499 25 Y CB 0.532 38.872 38.460 -0.201 0.000 1.288 25 Y HN 0.175 nan 8.280 nan 0.000 0.575 26 W N 6.060 127.013 121.300 -0.578 0.000 2.325 26 W HA -0.239 4.421 4.660 -0.000 0.000 0.299 26 W C 0.880 177.357 176.519 -0.069 0.000 1.215 26 W CA 1.771 58.965 57.345 -0.252 0.000 1.244 26 W CB -0.469 28.780 29.460 -0.352 0.000 1.140 26 W HN 0.612 nan 8.180 nan 0.000 0.523 27 R N -0.144 119.569 120.500 -1.311 0.000 2.235 27 R HA -0.089 4.251 4.340 -0.000 0.000 0.213 27 R C 1.216 177.457 176.300 -0.098 0.000 1.059 27 R CA 0.908 56.431 56.100 -0.962 0.000 0.997 27 R CB -0.487 29.178 30.300 -1.059 0.000 0.884 27 R HN 0.274 nan 8.270 nan 0.000 0.462 28 H N -0.343 118.820 119.070 0.155 0.000 2.567 28 H HA 0.028 4.584 4.556 -0.000 0.000 0.294 28 H C 1.863 177.209 175.328 0.030 0.000 1.050 28 H CA -0.465 55.718 56.048 0.225 0.000 1.168 28 H CB -0.615 29.297 29.762 0.249 0.000 1.422 28 H HN 0.335 nan 8.280 nan 0.000 0.562 29 c N -1.202 117.426 118.600 0.046 0.000 2.409 29 c HA 0.031 4.601 4.570 -0.000 0.000 0.288 29 c C 1.694 175.519 174.090 -0.441 0.000 1.395 29 c CA 0.702 56.680 56.329 -0.585 0.000 1.792 29 c CB -0.573 41.664 42.510 -0.456 0.000 1.847 29 c HN 0.413 nan 8.230 nan 0.000 0.534 30 S N -0.722 114.830 115.700 -0.247 0.000 2.941 30 S HA 0.416 4.885 4.470 -0.000 0.000 0.248 30 S C -0.191 173.945 174.600 -0.773 0.000 0.962 30 S CA -0.524 57.446 58.200 -0.384 0.000 1.092 30 S CB -0.460 62.652 63.200 -0.147 0.000 1.113 30 S HN 0.608 nan 8.310 nan 0.000 0.512 31 I N 1.807 121.954 120.570 -0.706 0.000 2.581 31 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 31 I C -0.800 175.113 176.117 -0.340 0.000 1.047 31 I CA 0.032 60.945 61.300 -0.645 0.000 1.374 31 I CB 0.856 38.668 38.000 -0.314 0.000 1.423 31 I HN 0.176 nan 8.210 nan 0.000 0.549 32 D N 5.031 125.276 120.400 -0.258 0.000 2.476 32 D HA 0.613 5.253 4.640 -0.000 0.000 0.251 32 D C -0.277 175.905 176.300 -0.198 0.000 1.291 32 D CA 0.375 54.255 54.000 -0.200 0.000 0.939 32 D CB 1.143 41.824 40.800 -0.199 0.000 1.221 32 D HN 0.846 nan 8.370 nan 0.000 0.567 33 G N 3.362 112.085 108.800 -0.129 0.000 2.350 33 G HA2 0.011 3.971 3.960 -0.000 0.000 0.085 33 G HA3 0.011 3.971 3.960 -0.000 0.000 0.085 33 G C -1.288 173.648 174.900 0.060 0.000 1.159 33 G CA -0.722 44.352 45.100 -0.043 0.000 1.146 33 G HN 0.461 nan 8.290 nan 0.000 0.449 34 N N 0.035 118.821 118.700 0.144 0.000 2.235 34 N HA 0.503 5.243 4.740 -0.000 0.000 0.293 34 N C -0.929 174.544 175.510 -0.062 0.000 1.083 34 N CA -0.566 52.487 53.050 0.004 0.000 0.801 34 N CB 2.617 41.081 38.487 -0.038 0.000 1.559 34 N HN 0.418 nan 8.380 nan 0.000 0.472 35 I N 1.372 121.874 120.570 -0.114 0.000 2.452 35 I HA 0.017 4.187 4.170 -0.000 0.000 0.287 35 I C 1.525 177.582 176.117 -0.099 0.000 1.079 35 I CA -0.359 60.855 61.300 -0.145 0.000 1.387 35 I CB 0.522 38.423 38.000 -0.165 0.000 1.404 35 I HN 0.613 nan 8.210 nan 0.000 0.522 36 c N 3.659 122.214 118.600 -0.075 0.000 2.419 36 c HA -0.144 4.426 4.570 -0.000 0.000 0.281 36 c C 2.271 176.336 174.090 -0.041 0.000 1.336 36 c CA 0.724 57.014 56.329 -0.065 0.000 1.770 36 c CB -1.086 41.403 42.510 -0.035 0.000 1.929 36 c HN 0.896 nan 8.230 nan 0.000 0.509 37 D N -0.232 120.150 120.400 -0.030 0.000 2.265 37 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 37 D C 1.647 177.932 176.300 -0.026 0.000 0.977 37 D CA 1.027 55.011 54.000 -0.026 0.000 0.871 37 D CB -0.143 40.641 40.800 -0.028 0.000 0.925 37 D HN 0.483 nan 8.370 nan 0.000 0.485 38 c N -0.180 118.400 118.600 -0.034 0.000 2.576 38 c HA 0.209 4.779 4.570 -0.000 0.000 0.267 38 c C 1.481 175.559 174.090 -0.019 0.000 1.364 38 c CA 0.542 56.855 56.329 -0.028 0.000 1.723 38 c CB -1.267 41.222 42.510 -0.034 0.000 1.778 38 c HN 0.407 nan 8.230 nan 0.000 0.572 39 S N -1.238 114.455 115.700 -0.012 0.000 2.977 39 S HA 0.496 4.966 4.470 -0.000 0.000 0.250 39 S C 0.841 175.470 174.600 0.049 0.000 1.005 39 S CA 0.562 58.784 58.200 0.037 0.000 1.081 39 S CB 0.087 63.331 63.200 0.074 0.000 1.018 39 S HN 0.820 nan 8.310 nan 0.000 0.539 40 G N -0.038 108.769 108.800 0.012 0.000 2.195 40 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.224 40 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.224 40 G C 0.597 175.485 174.900 -0.019 0.000 0.990 40 G CA -0.100 44.998 45.100 -0.003 0.000 0.639 40 G HN 1.081 nan 8.290 nan 0.000 0.514 41 G N -0.142 108.648 108.800 -0.018 0.000 2.630 41 G HA2 0.837 4.797 3.960 -0.000 0.000 0.223 41 G HA3 0.837 4.797 3.960 -0.000 0.000 0.223 41 G C 0.449 175.335 174.900 -0.023 0.000 1.434 41 G CA 1.012 46.096 45.100 -0.026 0.000 1.057 41 G HN 1.787 nan 8.290 nan 0.000 0.570 42 S N -2.345 113.343 115.700 -0.021 0.000 2.819 42 S HA 0.363 4.833 4.470 -0.000 0.000 0.299 42 S C 0.815 175.408 174.600 -0.011 0.000 1.192 42 S CA -0.054 58.134 58.200 -0.021 0.000 0.847 42 S CB 1.023 64.210 63.200 -0.022 0.000 1.224 42 S HN 0.825 nan 8.310 nan 0.000 0.537 43 L N 1.208 122.422 121.223 -0.015 0.000 2.191 43 L HA 0.118 4.458 4.340 -0.000 0.000 0.212 43 L C 1.878 178.756 176.870 0.014 0.000 1.103 43 L CA 2.736 57.581 54.840 0.007 0.000 0.769 43 L CB -0.672 41.372 42.059 -0.026 0.000 0.908 43 L HN 1.070 nan 8.230 nan 0.000 0.438 44 T N -4.817 109.733 114.554 -0.006 0.000 3.111 44 T HA 0.348 4.698 4.350 -0.000 0.000 0.284 44 T C 0.274 174.966 174.700 -0.013 0.000 0.983 44 T CA -0.461 61.632 62.100 -0.011 0.000 0.900 44 T CB -0.551 68.304 68.868 -0.021 0.000 1.132 44 T HN 0.301 nan 8.240 nan 0.000 0.531 45 N N -0.368 118.324 118.700 -0.014 0.000 2.262 45 N HA 0.619 5.359 4.740 -0.000 0.000 0.295 45 N C -1.211 174.284 175.510 -0.025 0.000 1.161 45 N CA -0.824 52.214 53.050 -0.020 0.000 0.767 45 N CB 1.720 40.194 38.487 -0.023 0.000 1.499 45 N HN 0.129 nan 8.380 nan 0.000 0.476 46 c N 1.761 120.340 118.600 -0.036 0.000 2.539 46 c HA 0.436 5.006 4.570 -0.000 0.000 0.392 46 c C -1.865 172.178 174.090 -0.078 0.000 1.269 46 c CA -0.874 55.422 56.329 -0.055 0.000 2.250 46 c CB -0.040 42.428 42.510 -0.071 0.000 2.584 46 c HN 0.565 nan 8.230 nan 0.000 0.589 47 P HA 0.235 nan 4.420 nan 0.000 0.272 47 P C -2.546 174.637 177.300 -0.195 0.000 1.230 47 P CA -1.042 61.980 63.100 -0.129 0.000 0.788 47 P CB -0.422 31.200 31.700 -0.130 0.000 0.949 48 P HA 0.056 nan 4.420 nan 0.000 0.267 48 P C 1.046 178.212 177.300 -0.224 0.000 1.200 48 P CA 1.008 64.026 63.100 -0.137 0.000 0.772 48 P CB 0.027 31.684 31.700 -0.071 0.000 0.855 49 G N 0.934 109.643 108.800 -0.151 0.000 2.225 49 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 49 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 49 G C 0.437 175.215 174.900 -0.203 0.000 0.988 49 G CA 0.575 45.620 45.100 -0.092 0.000 0.625 49 G HN 0.873 nan 8.290 nan 0.000 0.527 50 T N -1.408 112.893 114.554 -0.421 0.000 2.824 50 T HA 0.713 5.063 4.350 -0.000 0.000 0.277 50 T C -0.256 174.354 174.700 -0.150 0.000 0.975 50 T CA -0.359 61.516 62.100 -0.375 0.000 0.966 50 T CB 2.065 70.639 68.868 -0.490 0.000 1.054 50 T HN 0.171 nan 8.240 nan 0.000 0.533 51 K N 0.990 121.334 120.400 -0.092 0.000 2.345 51 K HA 0.495 4.815 4.320 -0.000 0.000 0.255 51 K C -1.078 175.503 176.600 -0.030 0.000 0.934 51 K CA -0.921 55.341 56.287 -0.041 0.000 0.801 51 K CB 2.007 34.501 32.500 -0.010 0.000 1.137 51 K HN 0.609 nan 8.250 nan 0.000 0.424 52 L N 2.493 123.706 121.223 -0.017 0.000 2.281 52 L HA 0.379 4.719 4.340 -0.000 0.000 0.285 52 L C -0.050 176.835 176.870 0.025 0.000 1.074 52 L CA 0.025 54.865 54.840 -0.001 0.000 0.817 52 L CB 0.666 42.722 42.059 -0.005 0.000 1.168 52 L HN 0.786 nan 8.230 nan 0.000 0.434 53 A N 3.227 126.074 122.820 0.046 0.000 2.346 53 A HA 0.467 4.787 4.320 -0.000 0.000 0.252 53 A C 1.113 178.745 177.584 0.080 0.000 1.089 53 A CA 0.326 52.411 52.037 0.080 0.000 0.797 53 A CB 0.142 19.215 19.000 0.121 0.000 1.047 53 A HN 0.939 nan 8.150 nan 0.000 0.494 54 T N -1.623 112.994 114.554 0.105 0.000 3.034 54 T HA 0.463 4.813 4.350 -0.000 0.000 0.248 54 T C 0.936 175.681 174.700 0.075 0.000 1.040 54 T CA 0.675 62.820 62.100 0.076 0.000 1.107 54 T CB -0.429 68.478 68.868 0.064 0.000 0.932 54 T HN 1.186 nan 8.240 nan 0.000 0.474 55 A N 1.735 124.652 122.820 0.160 0.000 2.296 55 A HA 0.762 5.082 4.320 -0.000 0.000 0.264 55 A C 0.506 178.086 177.584 -0.006 0.000 1.097 55 A CA -0.044 52.067 52.037 0.124 0.000 0.811 55 A CB 0.409 19.655 19.000 0.411 0.000 1.072 55 A HN 1.042 nan 8.150 nan 0.000 0.495 59 A N 0.265 123.227 122.820 0.237 0.000 2.612 59 A HA 0.926 5.246 4.320 -0.000 0.000 0.293 59 A C -0.649 177.055 177.584 0.200 0.000 1.075 59 A CA -0.122 52.077 52.037 0.269 0.000 0.680 59 A CB 1.750 20.945 19.000 0.324 0.000 1.279 59 A HN 1.668 nan 8.150 nan 0.000 0.411 60 S N 0.314 116.125 115.700 0.185 0.000 2.448 60 S HA 0.505 4.975 4.470 -0.000 0.000 0.320 60 S C -0.555 174.189 174.600 0.240 0.000 1.071 60 S CA -0.304 58.007 58.200 0.185 0.000 1.113 60 S CB 0.183 63.464 63.200 0.135 0.000 0.972 60 S HN 0.731 nan 8.310 nan 0.000 0.465 61 c N 3.461 122.264 118.600 0.338 0.000 2.355 61 c HA 0.454 5.024 4.570 -0.000 0.000 0.332 61 c C -0.021 174.409 174.090 0.567 0.000 1.255 61 c CA -1.058 55.550 56.329 0.464 0.000 1.792 61 c CB -0.238 42.568 42.510 0.495 0.000 2.300 61 c HN 0.849 nan 8.230 nan 0.000 0.515 62 Y N 3.411 123.930 120.300 0.366 0.000 2.359 62 Y HA 0.260 4.810 4.550 -0.000 0.000 0.334 62 Y C 0.424 176.357 175.900 0.055 0.000 1.058 62 Y CA 0.252 58.460 58.100 0.181 0.000 1.244 62 Y CB 0.248 38.793 38.460 0.142 0.000 1.187 62 Y HN 0.731 nan 8.280 nan 0.000 0.510 63 N N 8.781 126.931 118.700 -0.917 0.000 2.462 63 N HA 0.247 4.987 4.740 -0.000 0.000 0.242 63 N C -2.144 172.649 175.510 -1.194 0.000 1.010 63 N CA -2.558 49.629 53.050 -1.440 0.000 0.939 63 N CB 1.413 38.908 38.487 -1.652 0.000 1.127 63 N HN 0.373 nan 8.380 nan 0.000 0.509 64 P HA -0.084 nan 4.420 nan 0.000 0.218 64 P C 1.036 178.118 177.300 -0.363 0.000 1.149 64 P CA 1.241 64.079 63.100 -0.436 0.000 0.817 64 P CB 0.228 31.839 31.700 -0.149 0.000 0.785 65 T N 0.548 114.860 114.554 -0.403 0.000 2.720 65 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 65 T C 1.121 175.684 174.700 -0.227 0.000 1.037 65 T CA 2.069 64.013 62.100 -0.259 0.000 1.144 65 T CB -0.734 68.002 68.868 -0.219 0.000 0.864 65 T HN 0.369 nan 8.240 nan 0.000 0.444 66 D N -0.685 119.535 120.400 -0.300 0.000 2.433 66 D HA 0.256 4.896 4.640 -0.000 0.000 0.211 66 D C 1.307 177.481 176.300 -0.209 0.000 1.114 66 D CA 0.544 54.426 54.000 -0.196 0.000 0.837 66 D CB -0.542 40.182 40.800 -0.126 0.000 0.984 66 D HN 0.389 nan 8.370 nan 0.000 0.505 67 G N 0.266 108.856 108.800 -0.351 0.000 2.168 67 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 67 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 67 G C -0.002 174.778 174.900 -0.201 0.000 0.997 67 G CA 0.295 45.241 45.100 -0.257 0.000 0.708 67 G HN 0.417 nan 8.290 nan 0.000 0.520 68 Q N -0.393 119.192 119.800 -0.358 0.000 2.297 68 Q HA 0.667 5.007 4.340 -0.000 0.000 0.269 68 Q C -0.359 175.432 176.000 -0.348 0.000 1.051 68 Q CA -0.492 55.135 55.803 -0.294 0.000 0.869 68 Q CB 2.006 30.509 28.738 -0.392 0.000 1.346 68 Q HN 0.216 nan 8.270 nan 0.000 0.457 69 S N 0.604 116.144 115.700 -0.266 0.000 2.509 69 S HA 0.659 5.128 4.470 -0.000 0.000 0.297 69 S C -1.144 173.252 174.600 -0.340 0.000 1.118 69 S CA -0.437 57.707 58.200 -0.093 0.000 1.074 69 S CB 0.487 63.733 63.200 0.076 0.000 1.038 69 S HN 0.331 nan 8.310 nan 0.000 0.498 70 Y N 0.704 121.100 120.300 0.160 0.000 2.536 70 Y HA 0.539 5.088 4.550 -0.000 0.000 0.347 70 Y C -0.452 175.538 175.900 0.150 0.000 1.000 70 Y CA -1.104 57.097 58.100 0.168 0.000 1.051 70 Y CB 1.038 39.678 38.460 0.301 0.000 1.259 70 Y HN 0.439 nan 8.280 nan 0.000 0.468 71 L N 4.259 125.620 121.223 0.229 0.000 2.278 71 L HA 0.425 4.765 4.340 -0.000 0.000 0.287 71 L C -1.122 175.778 176.870 0.051 0.000 1.072 71 L CA -0.275 54.638 54.840 0.122 0.000 0.819 71 L CB -0.197 41.907 42.059 0.075 0.000 1.176 71 L HN 0.346 nan 8.230 nan 0.000 0.435 72 I N 5.110 125.650 120.570 -0.049 0.000 2.359 72 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 72 I C 0.300 176.172 176.117 -0.409 0.000 0.987 72 I CA -0.658 60.465 61.300 -0.296 0.000 1.225 72 I CB 1.205 38.892 38.000 -0.522 0.000 1.366 72 I HN 0.691 nan 8.210 nan 0.000 0.466 73 A N 7.170 129.767 122.820 -0.371 0.000 2.322 73 A HA 0.519 4.839 4.320 -0.000 0.000 0.327 73 A C -1.056 176.351 177.584 -0.295 0.000 1.394 73 A CA -0.452 51.414 52.037 -0.284 0.000 0.921 73 A CB -0.191 18.704 19.000 -0.174 0.000 1.153 73 A HN 0.513 nan 8.150 nan 0.000 0.523 74 Y N 2.413 122.671 120.300 -0.070 0.000 2.624 74 Y HA 0.248 4.798 4.550 -0.000 0.000 0.354 74 Y C 1.059 176.959 175.900 -0.001 0.000 1.051 74 Y CA 0.472 58.564 58.100 -0.014 0.000 1.377 74 Y CB 0.281 38.756 38.460 0.025 0.000 1.168 74 Y HN 0.571 nan 8.280 nan 0.000 0.525 75 R N 2.077 122.655 120.500 0.131 0.000 2.474 75 R HA 0.305 4.645 4.340 -0.000 0.000 0.295 75 R C -0.876 175.531 176.300 0.178 0.000 0.980 75 R CA -0.988 55.191 56.100 0.131 0.000 0.934 75 R CB 1.037 31.372 30.300 0.058 0.000 1.101 75 R HN 0.498 nan 8.270 nan 0.000 0.469 76 D N 0.753 121.278 120.400 0.208 0.000 2.294 76 D HA 0.220 4.860 4.640 -0.000 0.000 0.250 76 D C -0.489 175.848 176.300 0.063 0.000 1.058 76 D CA -0.306 53.801 54.000 0.179 0.000 0.950 76 D CB 1.272 42.229 40.800 0.262 0.000 1.158 76 D HN 0.405 nan 8.370 nan 0.000 0.453 77 c N 1.722 120.308 118.600 -0.022 0.000 2.303 77 c HA 0.604 5.173 4.570 -0.000 0.000 0.326 77 c C 0.366 174.407 174.090 -0.082 0.000 1.285 77 c CA -0.712 55.585 56.329 -0.055 0.000 1.675 77 c CB -0.438 42.033 42.510 -0.064 0.000 2.289 77 c HN 0.557 nan 8.230 nan 0.000 0.512 78 c N 0.831 119.399 118.600 -0.053 0.000 3.028 78 c HA 0.933 5.502 4.570 -0.000 0.000 0.338 78 c C 1.188 175.281 174.090 0.006 0.000 1.366 78 c CA 0.482 56.797 56.329 -0.022 0.000 1.610 78 c CB 0.811 43.320 42.510 -0.003 0.000 2.063 78 c HN 1.224 nan 8.230 nan 0.000 0.463 79 G N -0.344 108.488 108.800 0.054 0.000 2.132 79 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.234 79 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.234 79 G C -0.705 174.336 174.900 0.234 0.000 0.989 79 G CA 0.414 45.574 45.100 0.101 0.000 0.676 79 G HN 0.657 nan 8.290 nan 0.000 0.522 80 Y N -0.771 119.479 120.300 -0.083 0.000 2.597 80 Y HA 0.622 5.172 4.550 -0.000 0.000 0.340 80 Y C 0.105 176.009 175.900 0.008 0.000 1.097 80 Y CA -1.581 56.460 58.100 -0.098 0.000 1.037 80 Y CB 1.333 39.596 38.460 -0.328 0.000 1.305 80 Y HN 0.120 nan 8.280 nan 0.000 0.463 81 N N 0.313 119.100 118.700 0.146 0.000 2.444 81 N HA 0.099 4.839 4.740 -0.000 0.000 0.255 81 N C -0.715 174.945 175.510 0.251 0.000 1.255 81 N CA -0.036 53.097 53.050 0.139 0.000 0.933 81 N CB 1.036 39.557 38.487 0.057 0.000 1.143 81 N HN 0.545 nan 8.380 nan 0.000 0.453 82 V N 2.201 122.212 119.914 0.163 0.000 2.644 82 V HA -0.087 4.033 4.120 -0.000 0.000 0.305 82 V C 1.717 177.833 176.094 0.036 0.000 1.053 82 V CA 1.079 63.440 62.300 0.101 0.000 1.186 82 V CB 0.224 32.139 31.823 0.152 0.000 0.895 82 V HN 0.911 nan 8.190 nan 0.000 0.490 83 S N 4.540 120.118 115.700 -0.203 0.000 2.382 83 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 83 S C 1.699 176.277 174.600 -0.037 0.000 1.027 83 S CA 1.248 59.348 58.200 -0.167 0.000 0.991 83 S CB -0.597 62.348 63.200 -0.425 0.000 0.823 83 S HN 2.553 nan 8.310 nan 0.000 0.469 84 G N 1.129 109.906 108.800 -0.039 0.000 2.179 84 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 84 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 84 G C 0.115 175.007 174.900 -0.014 0.000 0.977 84 G CA 0.264 45.361 45.100 -0.006 0.000 0.641 84 G HN 0.679 nan 8.290 nan 0.000 0.533 85 R N -1.139 119.339 120.500 -0.036 0.000 2.532 85 R HA 0.552 4.892 4.340 -0.000 0.000 0.295 85 R C 0.885 177.164 176.300 -0.034 0.000 0.968 85 R CA -0.189 55.895 56.100 -0.027 0.000 0.916 85 R CB 1.152 31.436 30.300 -0.025 0.000 1.124 85 R HN 0.651 nan 8.270 nan 0.000 0.463 86 c N 1.922 120.511 118.600 -0.018 0.000 3.896 86 c HA -0.072 4.498 4.570 -0.000 0.000 0.300 86 c C -1.852 172.225 174.090 -0.022 0.000 1.322 86 c CA -0.802 55.518 56.329 -0.015 0.000 2.130 86 c CB -2.429 40.066 42.510 -0.024 0.000 1.363 86 c HN 0.653 nan 8.230 nan 0.000 0.642 87 P HA 0.518 nan 4.420 nan 0.000 0.275 87 P C -0.059 177.237 177.300 -0.006 0.000 1.228 87 P CA 0.141 63.235 63.100 -0.009 0.000 0.786 87 P CB 1.377 33.077 31.700 -0.001 0.000 0.927 88 c N 3.686 122.274 118.600 -0.021 0.000 3.239 88 c HA 0.688 5.258 4.570 -0.000 0.000 0.329 88 c C -1.930 172.132 174.090 -0.046 0.000 1.252 88 c CA -0.473 55.850 56.329 -0.011 0.000 1.323 88 c CB 1.079 43.577 42.510 -0.020 0.000 1.663 88 c HN 0.600 nan 8.230 nan 0.000 0.487 89 L N 5.842 127.041 121.223 -0.039 0.000 2.555 89 L HA 0.655 4.995 4.340 -0.000 0.000 0.264 89 L C -1.384 175.430 176.870 -0.092 0.000 0.972 89 L CA 0.088 54.879 54.840 -0.081 0.000 0.876 89 L CB 1.110 43.129 42.059 -0.067 0.000 1.216 89 L HN 0.771 nan 8.230 nan 0.000 0.415 90 N N 2.108 120.706 118.700 -0.171 0.000 2.328 90 N HA 0.718 5.458 4.740 -0.000 0.000 0.299 90 N C -0.540 174.810 175.510 -0.267 0.000 1.179 90 N CA -0.062 52.826 53.050 -0.271 0.000 0.793 90 N CB 2.317 40.507 38.487 -0.494 0.000 1.366 90 N HN 0.570 nan 8.380 nan 0.000 0.493 91 T N -2.505 111.896 114.554 -0.256 0.000 3.823 91 T HA 0.206 4.556 4.350 -0.000 0.000 0.261 91 T C -0.468 174.141 174.700 -0.152 0.000 0.983 91 T CA -0.624 61.373 62.100 -0.171 0.000 1.151 91 T CB -0.007 68.800 68.868 -0.103 0.000 1.062 91 T HN 0.147 nan 8.240 nan 0.000 0.542 92 E N 1.671 121.740 120.200 -0.218 0.000 2.328 92 E HA 0.383 4.733 4.350 -0.000 0.000 0.265 92 E C 1.398 177.969 176.600 -0.049 0.000 1.057 92 E CA 0.857 57.179 56.400 -0.129 0.000 0.916 92 E CB 0.609 30.214 29.700 -0.159 0.000 0.993 92 E HN 0.847 nan 8.360 nan 0.000 0.446 93 G N 3.369 112.147 108.800 -0.037 0.000 2.148 93 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 93 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 93 G C 0.306 175.188 174.900 -0.031 0.000 0.981 93 G CA 0.319 45.394 45.100 -0.042 0.000 0.670 93 G HN 0.507 nan 8.290 nan 0.000 0.528 94 E N 0.466 120.656 120.200 -0.017 0.000 2.324 94 E HA 0.443 4.793 4.350 -0.000 0.000 0.271 94 E C 0.658 177.254 176.600 -0.007 0.000 1.028 94 E CA -0.114 56.295 56.400 0.015 0.000 0.890 94 E CB 0.267 29.959 29.700 -0.013 0.000 1.004 94 E HN 0.473 nan 8.360 nan 0.000 0.431 95 L N 5.113 126.348 121.223 0.021 0.000 2.331 95 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 95 L C -2.021 174.804 176.870 -0.075 0.000 1.015 95 L CA -2.362 52.449 54.840 -0.049 0.000 0.807 95 L CB 1.111 43.127 42.059 -0.071 0.000 1.293 95 L HN 0.402 nan 8.230 nan 0.000 0.451 96 P HA -0.026 nan 4.420 nan 0.000 0.271 96 P C 0.731 177.912 177.300 -0.198 0.000 1.244 96 P CA -0.279 62.707 63.100 -0.191 0.000 0.793 96 P CB 0.714 32.293 31.700 -0.201 0.000 0.984 97 V N 1.310 121.197 119.914 -0.045 0.000 2.568 97 V HA -0.248 3.872 4.120 -0.000 0.000 0.253 97 V C 1.686 177.813 176.094 0.055 0.000 1.072 97 V CA 1.834 64.150 62.300 0.026 0.000 1.084 97 V CB -1.562 30.296 31.823 0.059 0.000 0.676 97 V HN 0.581 nan 8.190 nan 0.000 0.469 98 Y N -0.086 120.254 120.300 0.067 0.000 2.632 98 Y HA 0.263 4.813 4.550 -0.000 0.000 0.301 98 Y C 1.314 177.270 175.900 0.093 0.000 1.172 98 Y CA -0.051 58.089 58.100 0.066 0.000 1.328 98 Y CB -0.232 38.256 38.460 0.046 0.000 1.016 98 Y HN 0.087 nan 8.280 nan 0.000 0.529 99 R N 1.532 121.942 120.500 -0.149 0.000 2.886 99 R HA 0.243 4.583 4.340 -0.000 0.000 0.306 99 R C -2.267 174.096 176.300 0.106 0.000 1.300 99 R CA -2.167 53.942 56.100 0.015 0.000 1.441 99 R CB 0.034 30.321 30.300 -0.022 0.000 1.328 99 R HN 0.224 nan 8.270 nan 0.000 0.629 100 P HA -0.173 nan 4.420 nan 0.000 0.217 100 P C 0.430 177.844 177.300 0.191 0.000 1.148 100 P CA 1.271 64.493 63.100 0.203 0.000 0.828 100 P CB 0.491 32.339 31.700 0.246 0.000 0.783 101 E N -1.286 118.863 120.200 -0.084 0.000 2.333 101 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 101 E C 0.979 177.207 176.600 -0.621 0.000 1.007 101 E CA 0.990 57.113 56.400 -0.461 0.000 0.845 101 E CB -0.761 28.499 29.700 -0.733 0.000 0.766 101 E HN 0.412 nan 8.360 nan 0.000 0.507 102 F N -0.775 119.200 119.950 0.043 0.000 2.688 102 F HA 0.417 4.944 4.527 -0.000 0.000 0.310 102 F C 0.484 176.321 175.800 0.063 0.000 1.098 102 F CA -0.533 57.486 58.000 0.032 0.000 1.228 102 F CB 0.406 39.403 39.000 -0.004 0.000 1.042 102 F HN -0.162 nan 8.300 nan 0.000 0.557 103 A N 1.259 124.229 122.820 0.249 0.000 2.290 103 A HA 0.366 4.686 4.320 -0.000 0.000 0.310 103 A C 0.813 178.557 177.584 0.268 0.000 1.202 103 A CA -0.476 51.686 52.037 0.208 0.000 0.837 103 A CB 0.057 19.158 19.000 0.167 0.000 1.139 103 A HN 0.548 nan 8.150 nan 0.000 0.509 104 N N 0.803 119.577 118.700 0.122 0.000 2.203 104 N HA -0.014 4.726 4.740 -0.000 0.000 0.207 104 N C -0.719 174.774 175.510 -0.028 0.000 1.130 104 N CA -0.217 52.883 53.050 0.083 0.000 0.861 104 N CB 0.431 38.907 38.487 -0.017 0.000 1.005 104 N HN 0.525 nan 8.380 nan 0.000 0.507 105 D N 1.052 121.417 120.400 -0.059 0.000 2.323 105 D HA 0.143 4.783 4.640 -0.000 0.000 0.209 105 D C 0.702 176.882 176.300 -0.200 0.000 0.973 105 D CA 0.177 54.102 54.000 -0.124 0.000 0.874 105 D CB 0.694 41.439 40.800 -0.091 0.000 0.930 105 D HN 0.374 nan 8.370 nan 0.000 0.521 106 I N 2.030 122.443 120.570 -0.260 0.000 2.648 106 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 106 I C 0.502 176.250 176.117 -0.614 0.000 1.153 106 I CA -0.318 60.685 61.300 -0.494 0.000 1.426 106 I CB 0.980 38.500 38.000 -0.801 0.000 1.381 106 I HN -0.233 nan 8.210 nan 0.000 0.571 107 I N 6.361 126.633 120.570 -0.496 0.000 2.406 107 I HA -0.055 4.115 4.170 -0.000 0.000 0.293 107 I C -0.197 175.640 176.117 -0.466 0.000 1.101 107 I CA -0.113 60.966 61.300 -0.368 0.000 1.334 107 I CB -0.382 37.465 38.000 -0.254 0.000 1.421 107 I HN 0.588 nan 8.210 nan 0.000 0.513 108 W N 5.856 127.130 121.300 -0.044 0.000 1.438 108 W HA 0.186 4.846 4.660 -0.000 0.000 0.455 108 W C 0.879 177.352 176.519 -0.076 0.000 0.656 108 W CA -0.521 56.817 57.345 -0.011 0.000 2.049 108 W CB 0.354 29.871 29.460 0.095 0.000 1.683 108 W HN 0.559 nan 8.180 nan 0.000 0.228 109 c N 0.340 118.840 118.600 -0.166 0.000 3.070 109 c HA 0.191 4.761 4.570 -0.000 0.000 0.280 109 c C 0.910 174.924 174.090 -0.127 0.000 1.264 109 c CA -0.669 55.583 56.329 -0.129 0.000 1.690 109 c CB -1.410 41.001 42.510 -0.164 0.000 2.049 109 c HN 0.209 nan 8.230 nan 0.000 0.636 110 F N 1.303 121.355 119.950 0.170 0.000 2.629 110 F HA 0.374 4.901 4.527 -0.000 0.000 0.369 110 F C 1.620 177.487 175.800 0.112 0.000 1.125 110 F CA 1.739 59.819 58.000 0.134 0.000 1.330 110 F CB -0.253 38.847 39.000 0.167 0.000 1.071 110 F HN 0.399 nan 8.300 nan 0.000 0.595 111 G N 0.721 109.668 108.800 0.246 0.000 2.199 111 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.254 111 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.254 111 G C 0.262 175.219 174.900 0.094 0.000 0.982 111 G CA -0.220 44.970 45.100 0.151 0.000 0.632 111 G HN 1.118 nan 8.290 nan 0.000 0.529 112 A N 0.252 123.118 122.820 0.077 0.000 2.407 112 A HA 0.588 4.908 4.320 -0.000 0.000 0.248 112 A C 0.650 178.256 177.584 0.037 0.000 1.082 112 A CA 0.718 52.782 52.037 0.044 0.000 0.785 112 A CB 0.338 19.352 19.000 0.025 0.000 1.020 112 A HN 0.701 nan 8.150 nan 0.000 0.489 113 E N 0.460 120.676 120.200 0.026 0.000 2.438 113 E HA 0.032 4.382 4.350 -0.000 0.000 0.261 113 E C -0.409 176.204 176.600 0.021 0.000 1.103 113 E CA 0.467 56.881 56.400 0.022 0.000 0.959 113 E CB 0.165 29.874 29.700 0.014 0.000 0.958 113 E HN 0.679 nan 8.360 nan 0.000 0.447 114 D N 1.859 122.272 120.400 0.021 0.000 3.077 114 D HA -0.218 4.422 4.640 -0.000 0.000 0.217 114 D C -0.444 175.869 176.300 0.021 0.000 1.162 114 D CA 1.360 55.372 54.000 0.019 0.000 0.943 114 D CB -1.010 39.800 40.800 0.017 0.000 1.122 114 D HN 0.676 nan 8.370 nan 0.000 0.413 115 D N -2.408 118.008 120.400 0.027 0.000 3.012 115 D HA -0.198 4.442 4.640 -0.000 0.000 0.222 115 D C 0.444 176.753 176.300 0.016 0.000 1.167 115 D CA 1.270 55.288 54.000 0.030 0.000 0.854 115 D CB -1.462 39.356 40.800 0.030 0.000 1.107 115 D HN 0.706 nan 8.370 nan 0.000 0.421 116 A N 0.053 122.881 122.820 0.013 0.000 2.546 116 A HA 0.291 4.611 4.320 -0.000 0.000 0.243 116 A C 1.355 178.930 177.584 -0.015 0.000 1.063 116 A CA 0.586 52.627 52.037 0.007 0.000 0.757 116 A CB 0.300 19.308 19.000 0.014 0.000 0.991 116 A HN 0.204 nan 8.150 nan 0.000 0.503 117 M N 1.778 121.366 119.600 -0.020 0.000 2.241 117 M HA 0.069 4.549 4.480 -0.000 0.000 0.374 117 M C 0.508 176.793 176.300 -0.025 0.000 0.922 117 M CA 0.289 55.554 55.300 -0.059 0.000 1.031 117 M CB -0.492 32.060 32.600 -0.081 0.000 1.864 117 M HN 0.825 nan 8.290 nan 0.000 0.636 118 T N -1.183 113.381 114.554 0.016 0.000 2.913 118 T HA 0.422 4.772 4.350 -0.000 0.000 0.287 118 T C -0.688 174.071 174.700 0.099 0.000 1.008 118 T CA -0.393 61.742 62.100 0.057 0.000 1.067 118 T CB 1.718 70.620 68.868 0.056 0.000 0.996 118 T HN 0.169 nan 8.240 nan 0.000 0.513 119 Y N 1.497 121.808 120.300 0.018 0.000 2.327 119 Y HA 0.362 4.912 4.550 -0.000 0.000 0.336 119 Y C 0.872 176.835 175.900 0.106 0.000 1.035 119 Y CA -0.548 57.572 58.100 0.034 0.000 1.165 119 Y CB 0.966 39.418 38.460 -0.013 0.000 1.181 119 Y HN 0.990 nan 8.280 nan 0.000 0.494 120 H N 4.119 122.713 119.070 -0.793 0.000 2.367 120 H HA 0.289 4.845 4.556 -0.000 0.000 0.304 120 H C -0.124 174.742 175.328 -0.769 0.000 1.023 120 H CA 1.017 56.739 56.048 -0.543 0.000 1.342 120 H CB 0.434 30.024 29.762 -0.286 0.000 1.486 120 H HN 0.712 nan 8.280 nan 0.000 0.596 121 c N -1.709 116.342 118.600 -0.915 0.000 3.295 121 c HA 0.738 5.308 4.570 -0.000 0.000 0.341 121 c C -0.850 173.095 174.090 -0.241 0.000 1.418 121 c CA -0.627 55.358 56.329 -0.574 0.000 1.240 121 c CB 1.415 43.694 42.510 -0.386 0.000 1.562 121 c HN 0.408 nan 8.230 nan 0.000 0.457 122 T N 1.619 116.187 114.554 0.024 0.000 2.876 122 T HA 0.689 5.039 4.350 -0.000 0.000 0.289 122 T C -0.116 174.645 174.700 0.101 0.000 1.014 122 T CA -0.295 61.889 62.100 0.140 0.000 0.986 122 T CB 1.210 70.222 68.868 0.240 0.000 1.021 122 T HN 0.935 nan 8.240 nan 0.000 0.458 123 I N -0.809 119.830 120.570 0.116 0.000 2.793 123 I HA 0.752 4.922 4.170 -0.000 0.000 0.313 123 I C -0.097 176.095 176.117 0.125 0.000 0.998 123 I CA -0.739 60.615 61.300 0.090 0.000 1.140 123 I CB 1.709 39.731 38.000 0.038 0.000 1.327 123 I HN 0.412 nan 8.210 nan 0.000 0.491 124 S N 3.195 118.942 115.700 0.080 0.000 2.139 124 S HA 0.370 4.840 4.470 -0.000 0.000 0.183 124 S C -2.457 172.058 174.600 -0.142 0.000 1.473 124 S CA -0.926 57.256 58.200 -0.031 0.000 1.263 124 S CB -0.134 63.155 63.200 0.148 0.000 1.170 124 S HN 0.553 nan 8.310 nan 0.000 0.430 125 P HA 0.325 nan 4.420 nan 0.000 0.278 125 P C -0.362 176.852 177.300 -0.143 0.000 1.238 125 P CA -0.418 62.612 63.100 -0.116 0.000 0.794 125 P CB 0.829 32.480 31.700 -0.081 0.000 0.955 126 I N 2.459 122.973 120.570 -0.093 0.000 2.441 126 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 126 I C 1.626 177.741 176.117 -0.004 0.000 1.049 126 I CA -0.182 61.098 61.300 -0.033 0.000 1.381 126 I CB 1.310 39.311 38.000 0.002 0.000 1.409 126 I HN 0.198 nan 8.210 nan 0.000 0.523 127 V N 2.135 122.058 119.914 0.015 0.000 3.645 127 V HA 0.669 4.789 4.120 -0.000 0.000 0.275 127 V C 0.568 176.689 176.094 0.046 0.000 1.356 127 V CA 0.449 62.755 62.300 0.011 0.000 1.051 127 V CB -0.131 31.676 31.823 -0.026 0.000 0.828 127 V HN 0.912 nan 8.190 nan 0.000 0.441 128 G N -0.279 108.580 108.800 0.099 0.000 2.315 128 G HA2 0.315 4.275 3.960 -0.000 0.000 0.294 128 G HA3 0.315 4.275 3.960 -0.000 0.000 0.294 128 G C -1.618 173.368 174.900 0.142 0.000 1.300 128 G CA -0.944 44.220 45.100 0.105 0.000 0.843 128 G HN 0.129 nan 8.290 nan 0.000 0.527 129 K N -0.465 119.966 120.400 0.052 0.000 2.090 129 K HA 0.748 5.068 4.320 -0.000 0.000 0.249 129 K C -0.158 176.408 176.600 -0.056 0.000 0.995 129 K CA -0.103 56.138 56.287 -0.076 0.000 0.914 129 K CB 1.824 34.232 32.500 -0.155 0.000 1.057 129 K HN 0.882 nan 8.250 nan 0.000 0.462 130 A N 0.736 123.488 122.820 -0.113 0.000 2.475 130 A HA 0.732 5.052 4.320 -0.000 0.000 0.301 130 A C -0.907 176.638 177.584 -0.065 0.000 1.059 130 A CA -0.264 51.747 52.037 -0.044 0.000 0.710 130 A CB 1.511 20.523 19.000 0.020 0.000 1.288 130 A HN 0.835 nan 8.150 nan 0.000 0.408 131 S N 0.000 115.683 115.700 -0.028 0.000 2.498 131 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 131 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 131 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517