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 2j57_1_M 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 0.000 174.723 174.700 0.038 0.000 1.109 7 T CA 0.000 62.121 62.100 0.034 0.000 1.349 7 T CB 0.000 68.896 68.868 0.046 0.000 0.612 8 D N 5.269 125.690 120.400 0.036 0.000 2.363 8 D HA 0.232 4.872 4.640 -0.000 0.000 0.263 8 D C -0.707 175.625 176.300 0.053 0.000 1.258 8 D CA -1.654 52.368 54.000 0.038 0.000 0.907 8 D CB 1.280 42.099 40.800 0.032 0.000 1.107 8 D HN 0.161 nan 8.370 nan 0.000 0.495 9 P HA -0.087 nan 4.420 nan 0.000 0.222 9 P C 0.877 178.215 177.300 0.064 0.000 1.147 9 P CA 0.817 63.953 63.100 0.059 0.000 0.790 9 P CB 0.354 32.079 31.700 0.042 0.000 0.780 10 R N -0.856 119.675 120.500 0.051 0.000 2.290 10 R HA 0.322 4.662 4.340 -0.000 0.000 0.197 10 R C 1.050 177.382 176.300 0.053 0.000 0.913 10 R CA -0.112 56.016 56.100 0.046 0.000 1.040 10 R CB 0.032 30.352 30.300 0.032 0.000 0.992 10 R HN 0.095 nan 8.270 nan 0.000 0.500 11 A N 1.936 124.791 122.820 0.058 0.000 2.448 11 A HA 0.020 4.340 4.320 -0.000 0.000 0.239 11 A C -0.099 177.540 177.584 0.091 0.000 1.080 11 A CA -0.166 51.906 52.037 0.060 0.000 0.779 11 A CB 0.161 19.189 19.000 0.047 0.000 1.026 11 A HN 0.184 nan 8.150 nan 0.000 0.499 12 K N 0.704 121.151 120.400 0.080 0.000 2.511 12 K HA -0.048 4.271 4.320 -0.000 0.000 0.280 12 K C -0.375 176.323 176.600 0.165 0.000 1.008 12 K CA 0.169 56.523 56.287 0.112 0.000 1.050 12 K CB 0.211 32.753 32.500 0.070 0.000 0.889 12 K HN 0.627 nan 8.250 nan 0.000 0.484 13 W N 5.142 126.460 121.300 0.029 0.000 2.251 13 W HA 0.220 4.879 4.660 -0.001 0.000 0.327 13 W C -1.108 175.444 176.519 0.056 0.000 1.361 13 W CA -0.319 57.053 57.345 0.046 0.000 1.234 13 W CB 0.619 30.111 29.460 0.054 0.000 1.212 13 W HN 0.179 nan 8.180 nan 0.000 0.557 14 V N 9.831 129.428 119.914 -0.529 0.000 2.326 14 V HA 0.263 4.382 4.120 -0.000 0.000 0.281 14 V C -1.609 173.983 176.094 -0.837 0.000 1.015 14 V CA -1.940 60.077 62.300 -0.472 0.000 0.823 14 V CB 0.919 32.603 31.823 -0.232 0.000 1.009 14 V HN 0.453 nan 8.190 nan 0.000 0.436 15 P HA 0.303 nan 4.420 nan 0.000 0.271 15 P C -1.100 176.060 177.300 -0.233 0.000 1.218 15 P CA -0.283 62.439 63.100 -0.630 0.000 0.780 15 P CB 1.063 32.680 31.700 -0.138 0.000 0.901 16 Q N 0.433 120.167 119.800 -0.110 0.000 2.416 16 Q HA 0.563 4.903 4.340 -0.000 0.000 0.279 16 Q C -0.812 175.278 176.000 0.150 0.000 1.101 16 Q CA -0.609 55.205 55.803 0.018 0.000 0.830 16 Q CB 0.844 29.606 28.738 0.040 0.000 1.402 16 Q HN 0.195 nan 8.270 nan 0.000 0.445 17 D N -0.703 119.803 120.400 0.177 0.000 2.696 17 D HA 0.147 4.787 4.640 -0.000 0.000 0.269 17 D C -0.391 176.097 176.300 0.313 0.000 1.319 17 D CA -0.058 54.147 54.000 0.342 0.000 0.826 17 D CB -0.004 40.890 40.800 0.157 0.000 1.086 17 D HN 0.711 nan 8.370 nan 0.000 0.481 18 N N -1.146 117.709 118.700 0.258 0.000 2.210 18 N HA 0.022 4.762 4.740 -0.000 0.000 0.203 18 N C -0.573 174.998 175.510 0.101 0.000 1.175 18 N CA -0.213 52.925 53.050 0.148 0.000 0.894 18 N CB 0.974 39.514 38.487 0.088 0.000 1.041 18 N HN -0.028 nan 8.380 nan 0.000 0.506 19 D N 1.262 121.733 120.400 0.118 0.000 2.613 19 D HA 0.146 4.786 4.640 -0.000 0.000 0.230 19 D C 0.832 177.065 176.300 -0.111 0.000 1.365 19 D CA -0.681 53.321 54.000 0.004 0.000 0.976 19 D CB 1.651 42.476 40.800 0.042 0.000 1.415 19 D HN 0.196 nan 8.370 nan 0.000 0.589 20 I N 0.463 120.819 120.570 -0.357 0.000 3.111 20 I HA 0.012 4.182 4.170 -0.000 0.000 0.272 20 I C 0.950 177.055 176.117 -0.021 0.000 1.268 20 I CA 0.510 61.457 61.300 -0.588 0.000 1.467 20 I CB 0.094 37.681 38.000 -0.689 0.000 1.087 20 I HN 0.244 nan 8.210 nan 0.000 0.467 21 Q N 1.716 121.518 119.800 0.004 0.000 2.403 21 Q HA 0.342 4.682 4.340 -0.000 0.000 0.203 21 Q C 0.624 176.687 176.000 0.105 0.000 0.932 21 Q CA 0.146 55.981 55.803 0.054 0.000 0.945 21 Q CB 0.472 29.219 28.738 0.015 0.000 1.045 21 Q HN 0.687 nan 8.270 nan 0.000 0.511 22 A N -0.506 122.415 122.820 0.168 0.000 2.325 22 A HA 0.227 4.547 4.320 -0.000 0.000 0.333 22 A C 0.629 178.411 177.584 0.329 0.000 1.155 22 A CA -0.672 51.480 52.037 0.192 0.000 0.814 22 A CB 0.981 20.072 19.000 0.152 0.000 1.206 22 A HN 0.342 nan 8.150 nan 0.000 0.482 23 c N 0.589 119.359 118.600 0.284 0.000 2.491 23 c HA -0.010 4.560 4.570 -0.000 0.000 0.277 23 c C 1.327 175.775 174.090 0.597 0.000 1.455 23 c CA 1.088 57.639 56.329 0.372 0.000 1.758 23 c CB -1.401 41.263 42.510 0.257 0.000 1.745 23 c HN 0.898 nan 8.230 nan 0.000 0.558 24 D N -1.798 118.868 120.400 0.443 0.000 2.395 24 D HA 0.003 4.643 4.640 -0.000 0.000 0.213 24 D C 0.325 176.750 176.300 0.208 0.000 1.110 24 D CA -0.481 53.670 54.000 0.252 0.000 0.835 24 D CB -0.721 39.998 40.800 -0.135 0.000 0.965 24 D HN 0.445 nan 8.370 nan 0.000 0.505 25 Y N 2.537 122.968 120.300 0.219 0.000 2.702 25 Y HA -0.044 4.505 4.550 -0.001 0.000 0.336 25 Y C 1.783 177.770 175.900 0.145 0.000 1.235 25 Y CA -0.593 57.536 58.100 0.048 0.000 1.492 25 Y CB 0.569 38.901 38.460 -0.214 0.000 1.308 25 Y HN 0.184 nan 8.280 nan 0.000 0.589 26 W N 5.932 126.798 121.300 -0.723 0.000 2.363 26 W HA -0.150 4.510 4.660 0.001 0.000 0.296 26 W C 0.932 177.372 176.519 -0.131 0.000 1.212 26 W CA 1.451 58.621 57.345 -0.292 0.000 1.260 26 W CB -0.424 28.819 29.460 -0.362 0.000 1.131 26 W HN 0.594 nan 8.180 nan 0.000 0.530 27 R N 0.030 119.620 120.500 -1.517 0.000 2.280 27 R HA -0.093 4.246 4.340 -0.000 0.000 0.207 27 R C 1.372 177.614 176.300 -0.097 0.000 1.043 27 R CA 0.916 56.422 56.100 -0.989 0.000 1.006 27 R CB -0.524 29.131 30.300 -1.075 0.000 0.885 27 R HN 0.282 nan 8.270 nan 0.000 0.467 28 H N -0.218 118.928 119.070 0.126 0.000 2.536 28 H HA 0.005 4.562 4.556 0.001 0.000 0.276 28 H C 2.110 177.407 175.328 -0.052 0.000 1.019 28 H CA -0.232 55.951 56.048 0.225 0.000 1.159 28 H CB -0.761 29.172 29.762 0.286 0.000 1.373 28 H HN 0.345 nan 8.280 nan 0.000 0.584 29 c N -0.723 117.839 118.600 -0.063 0.000 2.398 29 c HA -0.072 4.498 4.570 -0.000 0.000 0.279 29 c C 1.950 175.732 174.090 -0.513 0.000 1.250 29 c CA 1.087 57.025 56.329 -0.652 0.000 1.786 29 c CB -0.724 41.662 42.510 -0.205 0.000 2.018 29 c HN 0.413 nan 8.230 nan 0.000 0.494 30 S N -0.695 114.767 115.700 -0.397 0.000 2.902 30 S HA 0.450 4.919 4.470 -0.000 0.000 0.250 30 S C -0.056 173.950 174.600 -0.990 0.000 1.046 30 S CA -0.547 57.303 58.200 -0.584 0.000 1.069 30 S CB -0.513 62.467 63.200 -0.367 0.000 0.967 30 S HN 0.601 nan 8.310 nan 0.000 0.530 31 I N 2.067 122.210 120.570 -0.712 0.000 2.696 31 I HA 0.256 4.426 4.170 -0.000 0.000 0.284 31 I C -0.578 175.366 176.117 -0.288 0.000 1.129 31 I CA 0.217 61.234 61.300 -0.471 0.000 1.410 31 I CB 0.739 38.664 38.000 -0.126 0.000 1.399 31 I HN 0.202 nan 8.210 nan 0.000 0.579 32 D N 4.943 125.226 120.400 -0.196 0.000 2.602 32 D HA 0.600 5.240 4.640 -0.000 0.000 0.245 32 D C -0.189 176.016 176.300 -0.158 0.000 1.325 32 D CA 0.556 54.456 54.000 -0.166 0.000 0.952 32 D CB 1.234 41.932 40.800 -0.170 0.000 1.317 32 D HN 0.803 nan 8.370 nan 0.000 0.577 33 G N 3.670 112.388 108.800 -0.136 0.000 2.055 33 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.160 33 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.160 33 G C -1.123 173.815 174.900 0.063 0.000 1.087 33 G CA -0.636 44.407 45.100 -0.095 0.000 1.269 33 G HN 0.575 nan 8.290 nan 0.000 0.461 34 N N -0.040 118.766 118.700 0.177 0.000 2.308 34 N HA 0.492 5.232 4.740 -0.000 0.000 0.283 34 N C -1.028 174.463 175.510 -0.032 0.000 1.105 34 N CA -0.615 52.456 53.050 0.034 0.000 0.840 34 N CB 2.493 40.979 38.487 -0.003 0.000 1.633 34 N HN 0.449 nan 8.380 nan 0.000 0.476 35 I N 1.351 121.868 120.570 -0.088 0.000 2.452 35 I HA 0.054 4.224 4.170 -0.000 0.000 0.287 35 I C 1.515 177.586 176.117 -0.076 0.000 1.079 35 I CA -0.370 60.858 61.300 -0.121 0.000 1.387 35 I CB 0.429 38.341 38.000 -0.146 0.000 1.404 35 I HN 0.597 nan 8.210 nan 0.000 0.522 36 c N 3.630 122.195 118.600 -0.057 0.000 2.419 36 c HA -0.144 4.426 4.570 -0.000 0.000 0.281 36 c C 2.285 176.361 174.090 -0.023 0.000 1.336 36 c CA 0.760 57.063 56.329 -0.045 0.000 1.770 36 c CB -1.044 41.449 42.510 -0.028 0.000 1.929 36 c HN 0.895 nan 8.230 nan 0.000 0.509 37 D N -0.405 119.982 120.400 -0.021 0.000 2.265 37 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 37 D C 1.719 178.012 176.300 -0.013 0.000 0.977 37 D CA 1.067 55.057 54.000 -0.017 0.000 0.871 37 D CB -0.126 40.660 40.800 -0.022 0.000 0.925 37 D HN 0.476 nan 8.370 nan 0.000 0.485 38 c N -0.433 118.157 118.600 -0.016 0.000 2.618 38 c HA 0.193 4.763 4.570 -0.000 0.000 0.264 38 c C 1.739 175.833 174.090 0.007 0.000 1.334 38 c CA 0.600 56.924 56.329 -0.009 0.000 1.731 38 c CB -0.945 41.554 42.510 -0.017 0.000 1.852 38 c HN 0.413 nan 8.230 nan 0.000 0.566 39 S N -1.053 114.659 115.700 0.021 0.000 2.754 39 S HA 0.476 4.946 4.470 -0.000 0.000 0.247 39 S C 0.988 175.643 174.600 0.092 0.000 1.031 39 S CA 0.623 58.874 58.200 0.085 0.000 1.014 39 S CB 0.115 63.414 63.200 0.165 0.000 0.918 39 S HN 0.822 nan 8.310 nan 0.000 0.519 40 G N 0.004 108.827 108.800 0.040 0.000 2.176 40 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.232 40 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.232 40 G C 0.548 175.447 174.900 -0.002 0.000 0.986 40 G CA -0.165 44.946 45.100 0.018 0.000 0.643 40 G HN 1.046 nan 8.290 nan 0.000 0.522 41 G N -0.256 108.542 108.800 -0.002 0.000 2.574 41 G HA2 0.855 4.815 3.960 -0.000 0.000 0.248 41 G HA3 0.855 4.815 3.960 -0.000 0.000 0.248 41 G C 0.505 175.394 174.900 -0.019 0.000 1.422 41 G CA 0.972 46.061 45.100 -0.018 0.000 1.051 41 G HN 1.745 nan 8.290 nan 0.000 0.560 42 S N -2.254 113.433 115.700 -0.022 0.000 2.903 42 S HA 0.376 4.846 4.470 -0.000 0.000 0.314 42 S C 1.009 175.595 174.600 -0.023 0.000 1.177 42 S CA -0.032 58.153 58.200 -0.026 0.000 0.859 42 S CB 0.817 64.000 63.200 -0.029 0.000 1.265 42 S HN 0.719 nan 8.310 nan 0.000 0.584 43 L N 1.491 122.695 121.223 -0.032 0.000 2.079 43 L HA 0.061 4.401 4.340 -0.000 0.000 0.210 43 L C 2.095 178.960 176.870 -0.009 0.000 1.081 43 L CA 2.977 57.805 54.840 -0.019 0.000 0.752 43 L CB -0.897 41.127 42.059 -0.059 0.000 0.896 43 L HN 1.088 nan 8.230 nan 0.000 0.433 44 T N -4.820 109.719 114.554 -0.026 0.000 3.058 44 T HA 0.289 4.639 4.350 -0.000 0.000 0.278 44 T C 0.458 175.139 174.700 -0.031 0.000 0.974 44 T CA -0.557 61.523 62.100 -0.033 0.000 0.893 44 T CB -0.233 68.610 68.868 -0.043 0.000 1.138 44 T HN 0.171 nan 8.240 nan 0.000 0.529 45 N N 0.310 118.993 118.700 -0.029 0.000 2.335 45 N HA 0.487 5.227 4.740 -0.000 0.000 0.304 45 N C -0.852 174.637 175.510 -0.035 0.000 1.135 45 N CA -0.444 52.587 53.050 -0.032 0.000 0.817 45 N CB 1.744 40.212 38.487 -0.032 0.000 1.294 45 N HN 0.163 nan 8.380 nan 0.000 0.497 46 c N 1.428 120.000 118.600 -0.046 0.000 2.539 46 c HA 0.372 4.942 4.570 -0.000 0.000 0.392 46 c C -1.803 172.240 174.090 -0.078 0.000 1.269 46 c CA -0.735 55.556 56.329 -0.064 0.000 2.250 46 c CB 0.419 42.878 42.510 -0.084 0.000 2.584 46 c HN 0.550 nan 8.230 nan 0.000 0.589 47 P HA 0.178 nan 4.420 nan 0.000 0.269 47 P C -2.486 174.705 177.300 -0.182 0.000 1.215 47 P CA -0.675 62.358 63.100 -0.111 0.000 0.780 47 P CB -0.253 31.397 31.700 -0.084 0.000 0.898 48 P HA 0.025 nan 4.420 nan 0.000 0.266 48 P C 1.038 178.208 177.300 -0.216 0.000 1.195 48 P CA 1.133 64.158 63.100 -0.126 0.000 0.768 48 P CB 0.070 31.735 31.700 -0.059 0.000 0.838 49 G N 1.182 109.870 108.800 -0.187 0.000 2.217 49 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 49 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 49 G C 0.365 175.036 174.900 -0.381 0.000 0.990 49 G CA 0.460 45.454 45.100 -0.175 0.000 0.627 49 G HN 0.879 nan 8.290 nan 0.000 0.522 50 T N -1.519 112.709 114.554 -0.544 0.000 2.923 50 T HA 0.757 5.107 4.350 -0.000 0.000 0.281 50 T C -0.420 174.140 174.700 -0.233 0.000 0.995 50 T CA -0.555 61.232 62.100 -0.520 0.000 0.985 50 T CB 2.401 70.915 68.868 -0.591 0.000 1.114 50 T HN 0.188 nan 8.240 nan 0.000 0.548 51 K N 1.049 121.358 120.400 -0.152 0.000 2.324 51 K HA 0.544 4.864 4.320 -0.000 0.000 0.253 51 K C -1.268 175.295 176.600 -0.062 0.000 0.932 51 K CA -0.934 55.306 56.287 -0.079 0.000 0.799 51 K CB 2.148 34.622 32.500 -0.043 0.000 1.154 51 K HN 0.606 nan 8.250 nan 0.000 0.425 52 L N 2.130 123.330 121.223 -0.040 0.000 2.265 52 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 52 L C -0.152 176.721 176.870 0.004 0.000 1.033 52 L CA -0.293 54.532 54.840 -0.025 0.000 0.814 52 L CB 0.831 42.874 42.059 -0.027 0.000 1.203 52 L HN 0.785 nan 8.230 nan 0.000 0.423 53 A N 3.244 126.077 122.820 0.023 0.000 2.555 53 A HA 0.339 4.658 4.320 -0.000 0.000 0.233 53 A C 1.181 178.799 177.584 0.058 0.000 1.060 53 A CA 0.614 52.690 52.037 0.064 0.000 0.759 53 A CB -0.149 18.915 19.000 0.107 0.000 0.995 53 A HN 0.976 nan 8.150 nan 0.000 0.506 54 T N -1.234 113.367 114.554 0.078 0.000 3.022 54 T HA 0.524 4.874 4.350 -0.000 0.000 0.250 54 T C 0.449 175.177 174.700 0.046 0.000 1.060 54 T CA 0.599 62.729 62.100 0.051 0.000 1.013 54 T CB 0.012 68.907 68.868 0.045 0.000 0.982 54 T HN 1.471 nan 8.240 nan 0.000 0.508 55 A N 1.333 124.217 122.820 0.106 0.000 2.371 55 A HA 0.838 5.158 4.320 -0.000 0.000 0.311 55 A C -0.045 177.554 177.584 0.023 0.000 1.068 55 A CA -0.569 51.511 52.037 0.072 0.000 0.744 55 A CB 1.527 20.663 19.000 0.225 0.000 1.239 55 A HN 0.673 nan 8.150 nan 0.000 0.435 59 A N 0.894 123.946 122.820 0.387 0.000 2.577 59 A HA 0.915 5.235 4.320 -0.000 0.000 0.297 59 A C -0.468 177.283 177.584 0.278 0.000 1.060 59 A CA 0.057 52.312 52.037 0.363 0.000 0.697 59 A CB 1.413 20.628 19.000 0.358 0.000 1.281 59 A HN 2.533 nan 8.150 nan 0.000 0.402 60 S N 0.606 116.432 115.700 0.210 0.000 2.475 60 S HA 0.603 5.073 4.470 -0.000 0.000 0.281 60 S C -0.174 174.572 174.600 0.244 0.000 1.198 60 S CA -0.391 57.933 58.200 0.207 0.000 1.063 60 S CB 0.164 63.454 63.200 0.149 0.000 0.972 60 S HN 1.037 nan 8.310 nan 0.000 0.486 61 c N 4.391 123.203 118.600 0.353 0.000 2.417 61 c HA 0.494 5.063 4.570 -0.000 0.000 0.324 61 c C -0.514 173.909 174.090 0.554 0.000 1.240 61 c CA -0.912 55.700 56.329 0.472 0.000 1.632 61 c CB 0.216 43.033 42.510 0.511 0.000 2.241 61 c HN 0.956 nan 8.230 nan 0.000 0.499 62 Y N 3.357 123.865 120.300 0.347 0.000 2.393 62 Y HA 0.294 4.844 4.550 -0.001 0.000 0.338 62 Y C 0.405 176.303 175.900 -0.004 0.000 1.029 62 Y CA 0.208 58.393 58.100 0.142 0.000 1.239 62 Y CB 0.233 38.747 38.460 0.090 0.000 1.170 62 Y HN 0.739 nan 8.280 nan 0.000 0.515 63 N N 9.020 127.095 118.700 -1.041 0.000 2.415 63 N HA 0.202 4.942 4.740 -0.000 0.000 0.246 63 N C -2.017 172.729 175.510 -1.274 0.000 1.078 63 N CA -2.487 49.617 53.050 -1.578 0.000 0.942 63 N CB 1.252 38.608 38.487 -1.885 0.000 1.140 63 N HN 0.425 nan 8.380 nan 0.000 0.501 64 P HA -0.066 nan 4.420 nan 0.000 0.223 64 P C 0.955 178.071 177.300 -0.306 0.000 1.151 64 P CA 1.004 63.891 63.100 -0.355 0.000 0.787 64 P CB 0.327 31.977 31.700 -0.085 0.000 0.788 65 T N 0.794 115.128 114.554 -0.367 0.000 2.746 65 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 65 T C 1.172 175.745 174.700 -0.211 0.000 1.039 65 T CA 2.067 64.027 62.100 -0.233 0.000 1.142 65 T CB -0.563 68.182 68.868 -0.204 0.000 0.866 65 T HN 0.362 nan 8.240 nan 0.000 0.444 66 D N -0.905 119.317 120.400 -0.296 0.000 2.469 66 D HA 0.238 4.877 4.640 -0.000 0.000 0.213 66 D C 1.357 177.533 176.300 -0.208 0.000 1.135 66 D CA 0.616 54.498 54.000 -0.196 0.000 0.834 66 D CB -0.495 40.233 40.800 -0.120 0.000 1.009 66 D HN 0.368 nan 8.370 nan 0.000 0.507 67 G N 0.494 109.102 108.800 -0.320 0.000 2.175 67 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.265 67 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.265 67 G C 0.042 174.818 174.900 -0.206 0.000 0.979 67 G CA 0.548 45.528 45.100 -0.200 0.000 0.663 67 G HN 0.476 nan 8.290 nan 0.000 0.533 68 Q N -0.056 119.520 119.800 -0.373 0.000 2.226 68 Q HA 0.622 4.962 4.340 -0.000 0.000 0.256 68 Q C -0.460 175.273 176.000 -0.445 0.000 0.962 68 Q CA -0.479 55.089 55.803 -0.391 0.000 0.887 68 Q CB 1.942 30.342 28.738 -0.563 0.000 1.282 68 Q HN 0.140 nan 8.270 nan 0.000 0.449 69 S N 0.970 116.491 115.700 -0.298 0.000 2.508 69 S HA 0.529 4.999 4.470 -0.000 0.000 0.284 69 S C -1.230 173.207 174.600 -0.271 0.000 1.192 69 S CA -0.352 57.790 58.200 -0.097 0.000 1.070 69 S CB 0.239 63.468 63.200 0.048 0.000 1.004 69 S HN 0.320 nan 8.310 nan 0.000 0.493 70 Y N 1.664 122.062 120.300 0.163 0.000 2.446 70 Y HA 0.471 5.021 4.550 -0.000 0.000 0.345 70 Y C -0.235 175.770 175.900 0.175 0.000 0.984 70 Y CA -1.017 57.192 58.100 0.182 0.000 1.058 70 Y CB 1.034 39.674 38.460 0.301 0.000 1.220 70 Y HN 0.414 nan 8.280 nan 0.000 0.455 71 L N 4.780 126.160 121.223 0.262 0.000 2.433 71 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 71 L C -0.857 176.072 176.870 0.098 0.000 1.128 71 L CA 0.107 55.051 54.840 0.173 0.000 0.875 71 L CB -0.258 41.874 42.059 0.122 0.000 1.171 71 L HN 0.352 nan 8.230 nan 0.000 0.463 72 I N 5.013 125.595 120.570 0.021 0.000 2.336 72 I HA 0.376 4.545 4.170 -0.000 0.000 0.292 72 I C 0.421 176.330 176.117 -0.346 0.000 0.991 72 I CA -0.680 60.475 61.300 -0.242 0.000 1.227 72 I CB 1.011 38.731 38.000 -0.467 0.000 1.366 72 I HN 0.640 nan 8.210 nan 0.000 0.466 73 A N 6.864 129.476 122.820 -0.347 0.000 2.341 73 A HA 0.441 4.761 4.320 -0.000 0.000 0.326 73 A C -0.784 176.618 177.584 -0.304 0.000 1.402 73 A CA -0.402 51.483 52.037 -0.254 0.000 0.957 73 A CB -0.336 18.569 19.000 -0.159 0.000 1.151 73 A HN 0.549 nan 8.150 nan 0.000 0.533 74 Y N 2.592 122.863 120.300 -0.049 0.000 2.851 74 Y HA 0.134 4.684 4.550 -0.000 0.000 0.369 74 Y C 1.008 176.931 175.900 0.038 0.000 1.226 74 Y CA 0.062 58.168 58.100 0.009 0.000 1.949 74 Y CB -0.395 38.091 38.460 0.044 0.000 2.059 74 Y HN 0.594 nan 8.280 nan 0.000 0.420 75 R N 1.154 121.704 120.500 0.084 0.000 2.522 75 R HA 0.030 4.370 4.340 -0.000 0.000 0.284 75 R C -0.462 175.919 176.300 0.134 0.000 1.032 75 R CA -0.079 56.081 56.100 0.099 0.000 1.049 75 R CB 0.315 30.632 30.300 0.028 0.000 0.956 75 R HN 0.334 nan 8.270 nan 0.000 0.422 76 D N 1.447 121.947 120.400 0.167 0.000 2.283 76 D HA 0.174 4.814 4.640 -0.000 0.000 0.248 76 D C -0.368 175.926 176.300 -0.010 0.000 1.072 76 D CA -0.329 53.732 54.000 0.102 0.000 0.929 76 D CB 1.230 42.143 40.800 0.188 0.000 1.182 76 D HN 0.434 nan 8.370 nan 0.000 0.433 77 c N 1.694 120.229 118.600 -0.107 0.000 2.303 77 c HA 0.580 5.150 4.570 -0.000 0.000 0.326 77 c C 0.387 174.395 174.090 -0.136 0.000 1.285 77 c CA -0.708 55.557 56.329 -0.106 0.000 1.675 77 c CB -0.240 42.215 42.510 -0.091 0.000 2.289 77 c HN 0.558 nan 8.230 nan 0.000 0.512 78 c N 0.958 119.498 118.600 -0.101 0.000 2.822 78 c HA 0.910 5.480 4.570 -0.000 0.000 0.341 78 c C 1.260 175.333 174.090 -0.029 0.000 1.301 78 c CA 0.515 56.808 56.329 -0.059 0.000 1.706 78 c CB 0.812 43.297 42.510 -0.041 0.000 2.178 78 c HN 1.236 nan 8.230 nan 0.000 0.481 79 G N -0.237 108.583 108.800 0.034 0.000 2.159 79 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.256 79 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.256 79 G C -0.598 174.451 174.900 0.249 0.000 0.977 79 G CA 0.432 45.586 45.100 0.090 0.000 0.652 79 G HN 0.628 nan 8.290 nan 0.000 0.531 80 Y N -0.090 120.164 120.300 -0.076 0.000 2.499 80 Y HA 0.642 5.192 4.550 0.001 0.000 0.347 80 Y C 0.399 176.321 175.900 0.037 0.000 0.987 80 Y CA -2.088 55.960 58.100 -0.087 0.000 1.044 80 Y CB 1.381 39.639 38.460 -0.338 0.000 1.245 80 Y HN 0.120 nan 8.280 nan 0.000 0.461 81 N N 0.628 119.403 118.700 0.125 0.000 2.305 81 N HA -0.030 4.710 4.740 -0.000 0.000 0.232 81 N C -0.426 175.238 175.510 0.257 0.000 1.274 81 N CA 0.179 53.310 53.050 0.135 0.000 0.870 81 N CB 0.749 39.266 38.487 0.050 0.000 1.105 81 N HN 0.556 nan 8.380 nan 0.000 0.436 82 V N 1.933 121.960 119.914 0.189 0.000 2.901 82 V HA -0.053 4.066 4.120 -0.000 0.000 0.307 82 V C 1.685 177.834 176.094 0.090 0.000 1.084 82 V CA 0.963 63.364 62.300 0.169 0.000 1.184 82 V CB 0.542 32.478 31.823 0.188 0.000 0.941 82 V HN 0.912 nan 8.190 nan 0.000 0.493 83 S N 3.882 119.497 115.700 -0.142 0.000 2.402 83 S HA 0.068 4.538 4.470 -0.000 0.000 0.229 83 S C 1.676 176.271 174.600 -0.009 0.000 1.021 83 S CA 1.140 59.260 58.200 -0.132 0.000 0.974 83 S CB -0.422 62.538 63.200 -0.400 0.000 0.800 83 S HN 2.552 nan 8.310 nan 0.000 0.484 84 G N 1.195 109.990 108.800 -0.008 0.000 2.179 84 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 84 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 84 G C 0.153 175.052 174.900 -0.000 0.000 0.977 84 G CA 0.268 45.373 45.100 0.009 0.000 0.641 84 G HN 0.661 nan 8.290 nan 0.000 0.533 85 R N -1.161 119.328 120.500 -0.017 0.000 2.664 85 R HA 0.553 4.893 4.340 -0.000 0.000 0.286 85 R C 0.893 177.182 176.300 -0.018 0.000 0.967 85 R CA -0.255 55.838 56.100 -0.011 0.000 0.933 85 R CB 1.190 31.486 30.300 -0.007 0.000 1.146 85 R HN 0.625 nan 8.270 nan 0.000 0.468 86 c N 1.825 120.422 118.600 -0.006 0.000 3.744 86 c HA -0.074 4.496 4.570 -0.000 0.000 0.290 86 c C -1.823 172.261 174.090 -0.010 0.000 1.385 86 c CA -0.703 55.624 56.329 -0.004 0.000 2.099 86 c CB -2.470 40.033 42.510 -0.012 0.000 1.359 86 c HN 0.629 nan 8.230 nan 0.000 0.629 87 P HA 0.474 nan 4.420 nan 0.000 0.275 87 P C -0.173 177.125 177.300 -0.003 0.000 1.227 87 P CA 0.293 63.390 63.100 -0.005 0.000 0.781 87 P CB 0.851 32.550 31.700 -0.003 0.000 0.906 88 c N 2.889 121.477 118.600 -0.019 0.000 3.082 88 c HA 0.580 5.150 4.570 -0.000 0.000 0.324 88 c C -0.726 173.333 174.090 -0.052 0.000 1.210 88 c CA -0.457 55.863 56.329 -0.015 0.000 1.366 88 c CB 1.491 43.999 42.510 -0.004 0.000 1.756 88 c HN 0.558 nan 8.230 nan 0.000 0.485 89 L N 4.054 125.246 121.223 -0.051 0.000 2.457 89 L HA 0.582 4.921 4.340 -0.000 0.000 0.266 89 L C -1.092 175.703 176.870 -0.125 0.000 0.979 89 L CA 0.051 54.833 54.840 -0.098 0.000 0.857 89 L CB 0.486 42.493 42.059 -0.086 0.000 1.213 89 L HN 0.726 nan 8.230 nan 0.000 0.418 90 N N 2.269 120.839 118.700 -0.218 0.000 2.432 90 N HA 0.683 5.423 4.740 -0.000 0.000 0.292 90 N C -0.221 175.094 175.510 -0.326 0.000 1.193 90 N CA -0.043 52.794 53.050 -0.355 0.000 0.878 90 N CB 1.951 40.021 38.487 -0.695 0.000 1.252 90 N HN 0.571 nan 8.380 nan 0.000 0.520 91 T N -3.071 111.299 114.554 -0.308 0.000 3.672 91 T HA 0.155 4.505 4.350 -0.000 0.000 0.296 91 T C -0.472 174.126 174.700 -0.169 0.000 0.979 91 T CA -0.601 61.376 62.100 -0.204 0.000 1.013 91 T CB -0.058 68.733 68.868 -0.128 0.000 1.184 91 T HN 0.152 nan 8.240 nan 0.000 0.477 92 E N 1.722 121.790 120.200 -0.219 0.000 2.328 92 E HA 0.401 4.750 4.350 -0.000 0.000 0.265 92 E C 1.432 177.979 176.600 -0.087 0.000 1.057 92 E CA 0.962 57.285 56.400 -0.128 0.000 0.916 92 E CB 0.558 30.188 29.700 -0.118 0.000 0.993 92 E HN 0.801 nan 8.360 nan 0.000 0.446 93 G N 3.299 112.047 108.800 -0.088 0.000 2.155 93 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 93 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 93 G C 0.283 175.100 174.900 -0.139 0.000 0.983 93 G CA 0.371 45.385 45.100 -0.142 0.000 0.676 93 G HN 0.499 nan 8.290 nan 0.000 0.528 94 E N 0.444 120.600 120.200 -0.073 0.000 2.223 94 E HA 0.488 4.838 4.350 -0.000 0.000 0.282 94 E C 0.558 177.147 176.600 -0.018 0.000 1.046 94 E CA -0.263 56.126 56.400 -0.019 0.000 0.857 94 E CB 0.329 30.005 29.700 -0.041 0.000 1.055 94 E HN 0.450 nan 8.360 nan 0.000 0.409 95 L N 5.239 126.477 121.223 0.025 0.000 2.332 95 L HA 0.481 4.821 4.340 -0.000 0.000 0.269 95 L C -2.023 174.798 176.870 -0.081 0.000 1.016 95 L CA -2.315 52.504 54.840 -0.035 0.000 0.809 95 L CB 1.159 43.207 42.059 -0.017 0.000 1.280 95 L HN 0.402 nan 8.230 nan 0.000 0.447 96 P HA -0.030 nan 4.420 nan 0.000 0.272 96 P C 0.669 177.828 177.300 -0.234 0.000 1.254 96 P CA -0.326 62.672 63.100 -0.169 0.000 0.795 96 P CB 0.673 32.325 31.700 -0.081 0.000 1.022 97 V N 0.917 120.792 119.914 -0.064 0.000 2.720 97 V HA -0.225 3.895 4.120 -0.000 0.000 0.256 97 V C 1.625 177.731 176.094 0.020 0.000 1.082 97 V CA 1.617 63.917 62.300 -0.000 0.000 1.101 97 V CB -1.605 30.241 31.823 0.039 0.000 0.693 97 V HN 0.560 nan 8.190 nan 0.000 0.479 98 Y N -0.039 120.295 120.300 0.058 0.000 2.616 98 Y HA 0.222 4.771 4.550 -0.001 0.000 0.296 98 Y C 1.355 177.298 175.900 0.072 0.000 1.154 98 Y CA 0.059 58.191 58.100 0.054 0.000 1.325 98 Y CB -0.281 38.203 38.460 0.040 0.000 1.007 98 Y HN 0.074 nan 8.280 nan 0.000 0.542 99 R N 1.189 121.517 120.500 -0.286 0.000 2.868 99 R HA 0.255 4.595 4.340 -0.000 0.000 0.289 99 R C -2.424 173.873 176.300 -0.006 0.000 1.443 99 R CA -1.866 54.170 56.100 -0.105 0.000 1.651 99 R CB 0.485 30.713 30.300 -0.119 0.000 1.242 99 R HN 0.220 nan 8.270 nan 0.000 0.621 100 P HA -0.196 nan 4.420 nan 0.000 0.219 100 P C 1.274 178.698 177.300 0.207 0.000 1.146 100 P CA 1.054 64.275 63.100 0.202 0.000 0.808 100 P CB 0.309 32.160 31.700 0.252 0.000 0.779 101 E N -0.627 119.529 120.200 -0.073 0.000 2.265 101 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 101 E C 0.519 176.813 176.600 -0.510 0.000 0.996 101 E CA 1.267 57.441 56.400 -0.378 0.000 0.832 101 E CB -0.745 28.621 29.700 -0.557 0.000 0.756 101 E HN 0.289 nan 8.360 nan 0.000 0.491 102 F N 0.706 120.673 119.950 0.028 0.000 2.724 102 F HA 0.442 4.969 4.527 -0.001 0.000 0.310 102 F C 0.529 176.359 175.800 0.050 0.000 1.107 102 F CA -0.504 57.508 58.000 0.021 0.000 1.218 102 F CB 0.798 39.793 39.000 -0.007 0.000 1.042 102 F HN -0.013 nan 8.300 nan 0.000 0.540 103 A N 1.170 124.139 122.820 0.248 0.000 2.274 103 A HA 0.498 4.818 4.320 -0.000 0.000 0.309 103 A C 0.788 178.560 177.584 0.313 0.000 1.226 103 A CA -0.344 51.821 52.037 0.213 0.000 0.853 103 A CB 0.244 19.333 19.000 0.149 0.000 1.146 103 A HN 0.277 nan 8.150 nan 0.000 0.518 104 N N 0.928 119.721 118.700 0.156 0.000 2.187 104 N HA -0.015 4.725 4.740 -0.000 0.000 0.212 104 N C -0.319 175.192 175.510 0.002 0.000 1.152 104 N CA 0.157 53.281 53.050 0.123 0.000 0.872 104 N CB 0.446 38.929 38.487 -0.007 0.000 1.025 104 N HN 0.521 nan 8.380 nan 0.000 0.514 105 D N 0.529 120.905 120.400 -0.039 0.000 2.323 105 D HA 0.107 4.747 4.640 -0.000 0.000 0.209 105 D C 0.521 176.716 176.300 -0.176 0.000 0.973 105 D CA 0.094 54.030 54.000 -0.107 0.000 0.874 105 D CB 0.858 41.606 40.800 -0.087 0.000 0.930 105 D HN 0.373 nan 8.370 nan 0.000 0.521 106 I N 2.250 122.676 120.570 -0.240 0.000 2.710 106 I HA -0.098 4.072 4.170 -0.000 0.000 0.286 106 I C 0.631 176.414 176.117 -0.555 0.000 1.181 106 I CA -0.248 60.748 61.300 -0.507 0.000 1.430 106 I CB 0.830 38.282 38.000 -0.913 0.000 1.367 106 I HN -0.212 nan 8.210 nan 0.000 0.577 107 I N 6.398 126.698 120.570 -0.450 0.000 2.471 107 I HA -0.083 4.086 4.170 -0.000 0.000 0.294 107 I C -0.150 175.713 176.117 -0.423 0.000 1.123 107 I CA 0.119 61.232 61.300 -0.312 0.000 1.336 107 I CB -1.004 36.885 38.000 -0.184 0.000 1.430 107 I HN 0.608 nan 8.210 nan 0.000 0.533 108 W N 5.477 126.762 121.300 -0.025 0.000 1.518 108 W HA 0.212 4.872 4.660 0.000 0.000 0.426 108 W C 0.868 177.343 176.519 -0.073 0.000 0.675 108 W CA -0.569 56.773 57.345 -0.005 0.000 1.936 108 W CB 0.564 30.086 29.460 0.103 0.000 1.749 108 W HN 0.576 nan 8.180 nan 0.000 0.247 109 c N 0.274 118.793 118.600 -0.134 0.000 3.070 109 c HA 0.182 4.752 4.570 -0.000 0.000 0.280 109 c C 0.914 174.929 174.090 -0.124 0.000 1.264 109 c CA -0.611 55.638 56.329 -0.133 0.000 1.690 109 c CB -1.270 41.133 42.510 -0.177 0.000 2.049 109 c HN 0.200 nan 8.230 nan 0.000 0.636 110 F N 1.370 121.433 119.950 0.189 0.000 2.629 110 F HA 0.366 4.893 4.527 0.001 0.000 0.377 110 F C 1.609 177.477 175.800 0.113 0.000 1.101 110 F CA 1.732 59.821 58.000 0.148 0.000 1.301 110 F CB -0.328 38.786 39.000 0.190 0.000 1.062 110 F HN 0.412 nan 8.300 nan 0.000 0.583 111 G N 0.866 109.815 108.800 0.247 0.000 2.217 111 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.246 111 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.246 111 G C 0.371 175.322 174.900 0.086 0.000 0.990 111 G CA -0.243 44.945 45.100 0.148 0.000 0.627 111 G HN 1.135 nan 8.290 nan 0.000 0.522 112 A N 0.420 123.282 122.820 0.069 0.000 2.520 112 A HA 0.537 4.857 4.320 -0.000 0.000 0.235 112 A C 0.645 178.244 177.584 0.024 0.000 1.065 112 A CA 0.780 52.835 52.037 0.029 0.000 0.764 112 A CB 0.144 19.149 19.000 0.007 0.000 1.002 112 A HN 0.638 nan 8.150 nan 0.000 0.502 113 E N 0.954 121.160 120.200 0.010 0.000 2.459 113 E HA 0.174 4.524 4.350 -0.000 0.000 0.264 113 E C 0.138 176.744 176.600 0.010 0.000 1.055 113 E CA 1.035 57.441 56.400 0.008 0.000 0.957 113 E CB 0.101 29.800 29.700 -0.002 0.000 0.952 113 E HN 0.593 nan 8.360 nan 0.000 0.448 114 D N 1.483 121.892 120.400 0.014 0.000 3.059 114 D HA -0.200 4.439 4.640 -0.000 0.000 0.220 114 D C -0.661 175.650 176.300 0.018 0.000 1.169 114 D CA 1.311 55.319 54.000 0.014 0.000 0.902 114 D CB -1.115 39.691 40.800 0.011 0.000 1.116 114 D HN 0.663 nan 8.370 nan 0.000 0.417 115 D N -2.382 118.033 120.400 0.025 0.000 2.911 115 D HA -0.200 4.440 4.640 -0.000 0.000 0.227 115 D C 0.449 176.759 176.300 0.016 0.000 1.164 115 D CA 1.224 55.243 54.000 0.031 0.000 0.782 115 D CB -1.454 39.367 40.800 0.036 0.000 1.094 115 D HN 0.745 nan 8.370 nan 0.000 0.425 116 A N -0.043 122.781 122.820 0.007 0.000 2.567 116 A HA 0.225 4.544 4.320 -0.000 0.000 0.240 116 A C 1.301 178.870 177.584 -0.024 0.000 1.053 116 A CA 0.648 52.684 52.037 -0.001 0.000 0.755 116 A CB 0.253 19.251 19.000 -0.003 0.000 0.978 116 A HN 0.214 nan 8.150 nan 0.000 0.507 117 M N 1.776 121.359 119.600 -0.029 0.000 2.268 117 M HA 0.062 4.541 4.480 -0.000 0.000 0.355 117 M C 0.809 177.085 176.300 -0.039 0.000 0.938 117 M CA 0.426 55.682 55.300 -0.074 0.000 1.025 117 M CB -0.560 31.987 32.600 -0.088 0.000 1.773 117 M HN 0.857 nan 8.290 nan 0.000 0.613 118 T N -0.861 113.696 114.554 0.005 0.000 2.898 118 T HA 0.242 4.592 4.350 -0.000 0.000 0.301 118 T C -0.522 174.227 174.700 0.082 0.000 1.049 118 T CA -0.213 61.916 62.100 0.048 0.000 1.095 118 T CB 1.202 70.106 68.868 0.060 0.000 0.976 118 T HN 0.215 nan 8.240 nan 0.000 0.539 119 Y N 1.782 122.093 120.300 0.017 0.000 2.383 119 Y HA 0.334 4.882 4.550 -0.002 0.000 0.344 119 Y C 0.970 176.930 175.900 0.101 0.000 0.986 119 Y CA -0.518 57.602 58.100 0.033 0.000 1.175 119 Y CB 0.860 39.314 38.460 -0.011 0.000 1.152 119 Y HN 0.986 nan 8.280 nan 0.000 0.511 120 H N 4.361 123.048 119.070 -0.638 0.000 2.368 120 H HA 0.251 4.806 4.556 -0.002 0.000 0.311 120 H C -0.009 174.959 175.328 -0.601 0.000 1.042 120 H CA 1.047 56.851 56.048 -0.407 0.000 1.377 120 H CB 0.408 30.052 29.762 -0.197 0.000 1.473 120 H HN 0.703 nan 8.280 nan 0.000 0.593 121 c N -1.997 116.052 118.600 -0.918 0.000 3.284 121 c HA 0.723 5.293 4.570 -0.000 0.000 0.348 121 c C -1.027 172.872 174.090 -0.318 0.000 1.448 121 c CA -0.608 55.404 56.329 -0.528 0.000 1.223 121 c CB 1.412 43.712 42.510 -0.351 0.000 1.588 121 c HN 0.390 nan 8.230 nan 0.000 0.451 122 T N 1.845 116.386 114.554 -0.022 0.000 2.879 122 T HA 0.603 4.953 4.350 -0.000 0.000 0.290 122 T C -0.158 174.588 174.700 0.076 0.000 0.993 122 T CA -0.202 61.959 62.100 0.103 0.000 0.975 122 T CB 1.034 70.060 68.868 0.263 0.000 0.981 122 T HN 1.002 nan 8.240 nan 0.000 0.439 123 I N -0.161 120.448 120.570 0.066 0.000 2.713 123 I HA 0.679 4.849 4.170 -0.000 0.000 0.300 123 I C 0.193 176.329 176.117 0.033 0.000 1.009 123 I CA -0.291 61.032 61.300 0.039 0.000 1.305 123 I CB 1.266 39.264 38.000 -0.003 0.000 1.430 123 I HN 0.404 nan 8.210 nan 0.000 0.546 124 S N 4.322 120.026 115.700 0.005 0.000 2.384 124 S HA 0.352 4.821 4.470 -0.000 0.000 0.227 124 S C -2.335 172.149 174.600 -0.194 0.000 1.257 124 S CA -0.954 57.182 58.200 -0.107 0.000 1.249 124 S CB -0.268 63.011 63.200 0.132 0.000 1.018 124 S HN 0.608 nan 8.310 nan 0.000 0.478 125 P HA 0.285 nan 4.420 nan 0.000 0.277 125 P C -0.375 176.823 177.300 -0.170 0.000 1.240 125 P CA -0.414 62.600 63.100 -0.142 0.000 0.798 125 P CB 0.870 32.510 31.700 -0.101 0.000 0.979 126 I N 2.408 122.906 120.570 -0.120 0.000 2.416 126 I HA -0.009 4.161 4.170 -0.000 0.000 0.288 126 I C 1.953 178.059 176.117 -0.019 0.000 1.051 126 I CA -0.161 61.103 61.300 -0.061 0.000 1.375 126 I CB 1.504 39.474 38.000 -0.050 0.000 1.407 126 I HN 0.200 nan 8.210 nan 0.000 0.516 127 V N 6.460 126.378 119.914 0.008 0.000 2.326 127 V HA 0.400 4.520 4.120 -0.000 0.000 0.238 127 V C 0.787 176.919 176.094 0.062 0.000 1.038 127 V CA 1.682 63.993 62.300 0.018 0.000 1.032 127 V CB 0.308 32.130 31.823 -0.002 0.000 0.675 127 V HN 0.856 nan 8.190 nan 0.000 0.467 128 G N -0.665 108.202 108.800 0.111 0.000 2.772 128 G HA2 0.418 4.378 3.960 -0.000 0.000 0.284 128 G HA3 0.418 4.378 3.960 -0.000 0.000 0.284 128 G C -1.569 173.457 174.900 0.211 0.000 1.217 128 G CA -0.866 44.325 45.100 0.152 0.000 0.831 128 G HN 0.206 nan 8.290 nan 0.000 0.523 129 K N 0.555 121.021 120.400 0.111 0.000 2.485 129 K HA 0.503 4.823 4.320 -0.000 0.000 0.277 129 K C 0.242 176.848 176.600 0.010 0.000 0.990 129 K CA 0.134 56.411 56.287 -0.016 0.000 0.994 129 K CB 0.939 33.405 32.500 -0.057 0.000 0.906 129 K HN 0.765 nan 8.250 nan 0.000 0.488 130 A N 2.078 124.879 122.820 -0.030 0.000 2.969 130 A HA 0.418 4.738 4.320 -0.000 0.000 0.328 130 A C -0.185 177.386 177.584 -0.021 0.000 1.355 130 A CA -0.357 51.689 52.037 0.015 0.000 1.018 130 A CB -0.364 18.671 19.000 0.059 0.000 1.159 130 A HN 0.676 nan 8.150 nan 0.000 0.505 131 S N 0.000 115.688 115.700 -0.019 0.000 2.498 131 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 131 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 131 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517