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 2gc4_1_F 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 0.000 174.722 174.700 0.037 0.000 1.109 7 T CA 0.000 62.118 62.100 0.030 0.000 1.349 7 T CB 0.000 68.889 68.868 0.036 0.000 0.612 8 D N 3.939 124.361 120.400 0.036 0.000 2.358 8 D HA 0.248 4.887 4.640 -0.003 0.000 0.258 8 D C -0.511 175.822 176.300 0.055 0.000 1.223 8 D CA -1.885 52.138 54.000 0.039 0.000 0.886 8 D CB 1.344 42.163 40.800 0.033 0.000 1.120 8 D HN 0.324 nan 8.370 nan 0.000 0.482 9 P HA -0.080 nan 4.420 nan 0.000 0.223 9 P C 0.877 178.217 177.300 0.068 0.000 1.151 9 P CA 0.622 63.763 63.100 0.068 0.000 0.787 9 P CB 0.451 32.181 31.700 0.050 0.000 0.788 10 R N -0.370 120.161 120.500 0.052 0.000 2.276 10 R HA 0.274 4.612 4.340 -0.003 0.000 0.196 10 R C 1.217 177.550 176.300 0.055 0.000 0.961 10 R CA -0.026 56.102 56.100 0.046 0.000 1.024 10 R CB -0.111 30.208 30.300 0.032 0.000 0.940 10 R HN 0.145 nan 8.270 nan 0.000 0.480 11 A N 1.770 124.628 122.820 0.063 0.000 2.366 11 A HA 0.088 4.406 4.320 -0.003 0.000 0.249 11 A C -0.116 177.525 177.584 0.096 0.000 1.084 11 A CA -0.338 51.737 52.037 0.064 0.000 0.794 11 A CB 0.254 19.285 19.000 0.052 0.000 1.034 11 A HN 0.143 nan 8.150 nan 0.000 0.491 12 K N 0.610 121.061 120.400 0.085 0.000 2.511 12 K HA -0.051 4.268 4.320 -0.003 0.000 0.280 12 K C -0.579 176.129 176.600 0.180 0.000 1.008 12 K CA 0.080 56.438 56.287 0.119 0.000 1.050 12 K CB 0.236 32.781 32.500 0.076 0.000 0.889 12 K HN 0.631 nan 8.250 nan 0.000 0.484 13 W N 4.993 126.310 121.300 0.029 0.000 2.251 13 W HA 0.175 4.834 4.660 -0.002 0.000 0.327 13 W C -1.036 175.517 176.519 0.057 0.000 1.361 13 W CA -0.199 57.175 57.345 0.047 0.000 1.234 13 W CB 0.587 30.081 29.460 0.056 0.000 1.212 13 W HN 0.162 nan 8.180 nan 0.000 0.557 14 V N 9.748 129.426 119.914 -0.393 0.000 2.350 14 V HA 0.292 4.410 4.120 -0.003 0.000 0.285 14 V C -1.573 174.082 176.094 -0.730 0.000 1.014 14 V CA -1.890 60.182 62.300 -0.379 0.000 0.831 14 V CB 1.098 32.803 31.823 -0.196 0.000 1.000 14 V HN 0.461 nan 8.190 nan 0.000 0.433 15 P HA 0.411 nan 4.420 nan 0.000 0.274 15 P C -1.294 175.868 177.300 -0.229 0.000 1.231 15 P CA -0.383 62.353 63.100 -0.607 0.000 0.790 15 P CB 1.371 32.948 31.700 -0.205 0.000 0.951 16 Q N -0.064 119.668 119.800 -0.112 0.000 2.484 16 Q HA 0.580 4.918 4.340 -0.003 0.000 0.285 16 Q C -1.232 174.862 176.000 0.157 0.000 1.097 16 Q CA -0.601 55.208 55.803 0.010 0.000 0.802 16 Q CB 1.032 29.782 28.738 0.020 0.000 1.444 16 Q HN 0.188 nan 8.270 nan 0.000 0.429 17 D N -0.286 120.219 120.400 0.175 0.000 2.945 17 D HA 0.259 4.897 4.640 -0.003 0.000 0.366 17 D C -0.777 175.691 176.300 0.280 0.000 1.352 17 D CA -0.104 54.093 54.000 0.328 0.000 0.810 17 D CB -0.136 40.752 40.800 0.146 0.000 1.170 17 D HN 0.678 nan 8.370 nan 0.000 0.461 18 N N -0.971 117.873 118.700 0.241 0.000 2.082 18 N HA 0.158 4.897 4.740 -0.003 0.000 0.228 18 N C -0.804 174.749 175.510 0.072 0.000 1.341 18 N CA -0.419 52.708 53.050 0.129 0.000 0.873 18 N CB 0.783 39.316 38.487 0.077 0.000 1.137 18 N HN -0.047 nan 8.380 nan 0.000 0.505 19 D N 0.749 121.194 120.400 0.074 0.000 2.470 19 D HA 0.132 4.770 4.640 -0.003 0.000 0.233 19 D C 0.492 176.695 176.300 -0.162 0.000 1.372 19 D CA -0.584 53.398 54.000 -0.029 0.000 0.994 19 D CB 1.173 41.988 40.800 0.025 0.000 1.377 19 D HN 0.186 nan 8.370 nan 0.000 0.586 20 I N 0.398 120.713 120.570 -0.426 0.000 3.111 20 I HA 0.019 4.188 4.170 -0.003 0.000 0.272 20 I C 1.045 177.108 176.117 -0.089 0.000 1.268 20 I CA 0.570 61.466 61.300 -0.672 0.000 1.467 20 I CB 0.104 37.673 38.000 -0.718 0.000 1.087 20 I HN 0.198 nan 8.210 nan 0.000 0.467 21 Q N 1.684 121.464 119.800 -0.034 0.000 2.360 21 Q HA 0.363 4.701 4.340 -0.003 0.000 0.202 21 Q C 0.656 176.706 176.000 0.084 0.000 0.915 21 Q CA 0.056 55.879 55.803 0.032 0.000 0.943 21 Q CB 0.497 29.236 28.738 0.001 0.000 1.064 21 Q HN 0.683 nan 8.270 nan 0.000 0.511 22 A N -0.392 122.508 122.820 0.134 0.000 2.303 22 A HA 0.187 4.505 4.320 -0.003 0.000 0.317 22 A C 0.758 178.517 177.584 0.292 0.000 1.149 22 A CA -0.635 51.502 52.037 0.167 0.000 0.822 22 A CB 0.823 19.906 19.000 0.138 0.000 1.131 22 A HN 0.375 nan 8.150 nan 0.000 0.493 23 c N 0.738 119.490 118.600 0.255 0.000 2.449 23 c HA -0.043 4.526 4.570 -0.003 0.000 0.283 23 c C 1.405 175.817 174.090 0.537 0.000 1.453 23 c CA 1.112 57.647 56.329 0.342 0.000 1.779 23 c CB -1.352 41.303 42.510 0.242 0.000 1.779 23 c HN 0.898 nan 8.230 nan 0.000 0.546 24 D N -1.400 119.232 120.400 0.386 0.000 2.342 24 D HA -0.013 4.626 4.640 -0.003 0.000 0.221 24 D C 0.265 176.663 176.300 0.163 0.000 1.101 24 D CA -0.449 53.678 54.000 0.211 0.000 0.837 24 D CB -0.716 39.998 40.800 -0.143 0.000 0.938 24 D HN 0.483 nan 8.370 nan 0.000 0.508 25 Y N 2.581 123.013 120.300 0.220 0.000 2.526 25 Y HA 0.038 4.586 4.550 -0.003 0.000 0.330 25 Y C 1.761 177.746 175.900 0.140 0.000 1.156 25 Y CA -1.104 57.032 58.100 0.060 0.000 1.419 25 Y CB 0.545 38.923 38.460 -0.137 0.000 1.250 25 Y HN 0.160 nan 8.280 nan 0.000 0.540 26 W N 6.159 127.135 121.300 -0.541 0.000 2.325 26 W HA -0.234 4.425 4.660 -0.002 0.000 0.299 26 W C 0.735 177.174 176.519 -0.133 0.000 1.215 26 W CA 1.733 58.935 57.345 -0.239 0.000 1.244 26 W CB -0.493 28.777 29.460 -0.316 0.000 1.140 26 W HN 0.621 nan 8.180 nan 0.000 0.523 27 R N -0.104 119.517 120.500 -1.466 0.000 2.280 27 R HA -0.075 4.264 4.340 -0.003 0.000 0.207 27 R C 1.075 177.299 176.300 -0.128 0.000 1.043 27 R CA 0.837 56.328 56.100 -1.016 0.000 1.006 27 R CB -0.472 29.144 30.300 -1.141 0.000 0.885 27 R HN 0.270 nan 8.270 nan 0.000 0.467 28 H N -0.315 118.834 119.070 0.132 0.000 2.567 28 H HA 0.039 4.594 4.556 -0.002 0.000 0.294 28 H C 1.838 177.164 175.328 -0.003 0.000 1.050 28 H CA -0.595 55.589 56.048 0.227 0.000 1.168 28 H CB -0.524 29.397 29.762 0.266 0.000 1.422 28 H HN 0.320 nan 8.280 nan 0.000 0.562 29 c N -1.038 117.579 118.600 0.027 0.000 2.409 29 c HA 0.030 4.599 4.570 -0.003 0.000 0.288 29 c C 1.672 175.497 174.090 -0.441 0.000 1.395 29 c CA 0.737 56.728 56.329 -0.564 0.000 1.792 29 c CB -0.605 41.790 42.510 -0.191 0.000 1.847 29 c HN 0.409 nan 8.230 nan 0.000 0.534 30 S N -0.708 114.842 115.700 -0.250 0.000 2.941 30 S HA 0.420 4.888 4.470 -0.003 0.000 0.248 30 S C -0.221 173.884 174.600 -0.825 0.000 0.962 30 S CA -0.530 57.430 58.200 -0.400 0.000 1.092 30 S CB -0.456 62.650 63.200 -0.157 0.000 1.113 30 S HN 0.613 nan 8.310 nan 0.000 0.512 31 I N 1.780 121.930 120.570 -0.700 0.000 2.581 31 I HA 0.435 4.603 4.170 -0.003 0.000 0.288 31 I C -0.831 175.078 176.117 -0.346 0.000 1.047 31 I CA -0.052 60.864 61.300 -0.641 0.000 1.374 31 I CB 0.925 38.776 38.000 -0.248 0.000 1.423 31 I HN 0.181 nan 8.210 nan 0.000 0.549 32 D N 4.790 125.036 120.400 -0.257 0.000 2.575 32 D HA 0.628 5.266 4.640 -0.003 0.000 0.250 32 D C -0.191 175.993 176.300 -0.194 0.000 1.279 32 D CA 0.592 54.471 54.000 -0.202 0.000 0.925 32 D CB 1.360 42.039 40.800 -0.201 0.000 1.261 32 D HN 0.865 nan 8.370 nan 0.000 0.567 33 G N 3.775 112.485 108.800 -0.151 0.000 2.214 33 G HA2 -0.064 3.895 3.960 -0.003 0.000 0.200 33 G HA3 -0.064 3.895 3.960 -0.003 0.000 0.200 33 G C -1.094 173.835 174.900 0.049 0.000 1.126 33 G CA -0.680 44.367 45.100 -0.089 0.000 1.284 33 G HN 0.559 nan 8.290 nan 0.000 0.493 34 N N 0.040 118.839 118.700 0.166 0.000 2.229 34 N HA 0.532 5.270 4.740 -0.003 0.000 0.298 34 N C -0.870 174.617 175.510 -0.038 0.000 1.114 34 N CA -0.628 52.437 53.050 0.025 0.000 0.776 34 N CB 2.491 40.969 38.487 -0.014 0.000 1.501 34 N HN 0.434 nan 8.380 nan 0.000 0.474 35 I N 1.468 121.983 120.570 -0.091 0.000 2.436 35 I HA 0.029 4.198 4.170 -0.003 0.000 0.289 35 I C 1.542 177.611 176.117 -0.080 0.000 1.083 35 I CA -0.399 60.832 61.300 -0.115 0.000 1.372 35 I CB 0.374 38.294 38.000 -0.134 0.000 1.408 35 I HN 0.606 nan 8.210 nan 0.000 0.516 36 c N 3.769 122.332 118.600 -0.062 0.000 2.403 36 c HA -0.188 4.380 4.570 -0.003 0.000 0.282 36 c C 2.289 176.359 174.090 -0.034 0.000 1.297 36 c CA 1.127 57.423 56.329 -0.056 0.000 1.785 36 c CB -1.057 41.436 42.510 -0.029 0.000 1.963 36 c HN 0.888 nan 8.230 nan 0.000 0.507 37 D N -0.575 119.809 120.400 -0.025 0.000 2.309 37 D HA -0.104 4.534 4.640 -0.003 0.000 0.212 37 D C 1.587 177.874 176.300 -0.022 0.000 0.968 37 D CA 0.935 54.921 54.000 -0.023 0.000 0.882 37 D CB -0.126 40.658 40.800 -0.026 0.000 0.918 37 D HN 0.501 nan 8.370 nan 0.000 0.503 38 c N -0.201 118.383 118.600 -0.027 0.000 2.626 38 c HA 0.234 4.802 4.570 -0.003 0.000 0.266 38 c C 1.525 175.609 174.090 -0.010 0.000 1.317 38 c CA 0.451 56.768 56.329 -0.020 0.000 1.716 38 c CB -1.232 41.262 42.510 -0.026 0.000 1.819 38 c HN 0.406 nan 8.230 nan 0.000 0.578 39 S N -1.172 114.528 115.700 -0.001 0.000 2.941 39 S HA 0.487 4.955 4.470 -0.003 0.000 0.251 39 S C 0.884 175.514 174.600 0.051 0.000 1.029 39 S CA 0.601 58.830 58.200 0.048 0.000 1.062 39 S CB 0.084 63.344 63.200 0.099 0.000 0.977 39 S HN 0.837 nan 8.310 nan 0.000 0.552 40 G N -0.129 108.679 108.800 0.013 0.000 2.184 40 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.206 40 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.206 40 G C 0.558 175.446 174.900 -0.020 0.000 0.995 40 G CA -0.114 44.984 45.100 -0.004 0.000 0.651 40 G HN 1.078 nan 8.290 nan 0.000 0.511 41 G N -0.226 108.563 108.800 -0.018 0.000 2.695 41 G HA2 0.876 4.834 3.960 -0.003 0.000 0.213 41 G HA3 0.876 4.834 3.960 -0.003 0.000 0.213 41 G C 0.406 175.292 174.900 -0.022 0.000 1.406 41 G CA 0.925 46.010 45.100 -0.026 0.000 1.049 41 G HN 1.742 nan 8.290 nan 0.000 0.573 42 S N -2.237 113.450 115.700 -0.021 0.000 2.819 42 S HA 0.381 4.850 4.470 -0.003 0.000 0.299 42 S C 0.891 175.482 174.600 -0.015 0.000 1.192 42 S CA -0.069 58.118 58.200 -0.022 0.000 0.847 42 S CB 1.004 64.189 63.200 -0.024 0.000 1.224 42 S HN 0.785 nan 8.310 nan 0.000 0.537 43 L N 1.361 122.571 121.223 -0.022 0.000 2.079 43 L HA 0.052 4.391 4.340 -0.003 0.000 0.210 43 L C 2.047 178.922 176.870 0.009 0.000 1.081 43 L CA 2.932 57.769 54.840 -0.004 0.000 0.752 43 L CB -0.883 41.152 42.059 -0.040 0.000 0.896 43 L HN 1.084 nan 8.230 nan 0.000 0.433 44 T N -4.693 109.855 114.554 -0.009 0.000 3.091 44 T HA 0.320 4.669 4.350 -0.003 0.000 0.277 44 T C 0.341 175.033 174.700 -0.013 0.000 0.996 44 T CA -0.435 61.657 62.100 -0.013 0.000 0.897 44 T CB -0.593 68.260 68.868 -0.024 0.000 1.109 44 T HN 0.321 nan 8.240 nan 0.000 0.534 45 N N -0.243 118.448 118.700 -0.015 0.000 2.292 45 N HA 0.611 5.349 4.740 -0.003 0.000 0.303 45 N C -1.119 174.376 175.510 -0.025 0.000 1.140 45 N CA -0.829 52.209 53.050 -0.020 0.000 0.788 45 N CB 1.632 40.105 38.487 -0.023 0.000 1.361 45 N HN 0.132 nan 8.380 nan 0.000 0.489 46 c N 1.579 120.157 118.600 -0.035 0.000 2.534 46 c HA 0.430 4.998 4.570 -0.003 0.000 0.385 46 c C -1.850 172.194 174.090 -0.076 0.000 1.264 46 c CA -0.877 55.419 56.329 -0.054 0.000 2.342 46 c CB 0.130 42.599 42.510 -0.069 0.000 2.564 46 c HN 0.581 nan 8.230 nan 0.000 0.603 47 P HA 0.245 nan 4.420 nan 0.000 0.272 47 P C -2.571 174.615 177.300 -0.190 0.000 1.230 47 P CA -0.789 62.235 63.100 -0.128 0.000 0.788 47 P CB -0.211 31.408 31.700 -0.135 0.000 0.949 48 P HA 0.080 nan 4.420 nan 0.000 0.266 48 P C 0.977 178.156 177.300 -0.202 0.000 1.195 48 P CA 1.131 64.155 63.100 -0.127 0.000 0.768 48 P CB 0.097 31.756 31.700 -0.067 0.000 0.838 49 G N 1.159 109.877 108.800 -0.137 0.000 2.253 49 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.251 49 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.251 49 G C 0.450 175.239 174.900 -0.185 0.000 0.998 49 G CA 0.485 45.534 45.100 -0.085 0.000 0.621 49 G HN 0.836 nan 8.290 nan 0.000 0.524 50 T N -1.010 113.296 114.554 -0.414 0.000 2.881 50 T HA 0.695 5.043 4.350 -0.003 0.000 0.278 50 T C -0.232 174.379 174.700 -0.148 0.000 0.982 50 T CA -0.411 61.464 62.100 -0.374 0.000 0.989 50 T CB 2.069 70.633 68.868 -0.506 0.000 1.058 50 T HN 0.177 nan 8.240 nan 0.000 0.529 51 K N 1.393 121.742 120.400 -0.085 0.000 2.244 51 K HA 0.469 4.788 4.320 -0.003 0.000 0.260 51 K C -0.840 175.744 176.600 -0.027 0.000 0.951 51 K CA -0.976 55.289 56.287 -0.036 0.000 0.826 51 K CB 1.795 34.293 32.500 -0.004 0.000 1.108 51 K HN 0.609 nan 8.250 nan 0.000 0.433 52 L N 2.535 123.748 121.223 -0.016 0.000 2.313 52 L HA 0.330 4.668 4.340 -0.003 0.000 0.282 52 L C -0.133 176.753 176.870 0.027 0.000 1.092 52 L CA 0.015 54.855 54.840 0.000 0.000 0.831 52 L CB 0.533 42.589 42.059 -0.004 0.000 1.159 52 L HN 0.773 nan 8.230 nan 0.000 0.442 53 A N 3.247 126.095 122.820 0.047 0.000 2.332 53 A HA 0.494 4.812 4.320 -0.003 0.000 0.258 53 A C 1.090 178.721 177.584 0.079 0.000 1.087 53 A CA 0.275 52.361 52.037 0.082 0.000 0.802 53 A CB 0.225 19.297 19.000 0.120 0.000 1.042 53 A HN 0.939 nan 8.150 nan 0.000 0.489 54 T N -1.341 113.272 114.554 0.098 0.000 3.042 54 T HA 0.461 4.809 4.350 -0.003 0.000 0.245 54 T C 0.902 175.641 174.700 0.065 0.000 1.029 54 T CA 0.712 62.853 62.100 0.068 0.000 1.120 54 T CB -0.368 68.536 68.868 0.061 0.000 0.917 54 T HN 1.185 nan 8.240 nan 0.000 0.467 55 A N 1.557 124.459 122.820 0.136 0.000 2.271 55 A HA 0.807 5.125 4.320 -0.003 0.000 0.288 55 A C 0.448 178.053 177.584 0.036 0.000 1.094 55 A CA -0.010 52.090 52.037 0.105 0.000 0.828 55 A CB 0.583 19.760 19.000 0.295 0.000 1.091 55 A HN 1.196 nan 8.150 nan 0.000 0.493 59 A N 0.455 123.474 122.820 0.332 0.000 2.594 59 A HA 0.888 5.206 4.320 -0.003 0.000 0.296 59 A C -0.624 177.093 177.584 0.220 0.000 1.061 59 A CA 0.132 52.357 52.037 0.314 0.000 0.689 59 A CB 1.602 20.813 19.000 0.351 0.000 1.280 59 A HN 2.245 nan 8.150 nan 0.000 0.406 60 S N 0.501 116.299 115.700 0.164 0.000 2.411 60 S HA 0.507 4.975 4.470 -0.003 0.000 0.294 60 S C -0.361 174.368 174.600 0.215 0.000 1.115 60 S CA -0.320 57.979 58.200 0.165 0.000 1.071 60 S CB -0.734 62.526 63.200 0.100 0.000 0.967 60 S HN 0.860 nan 8.310 nan 0.000 0.488 61 c N 5.600 124.388 118.600 0.314 0.000 2.355 61 c HA 0.430 4.998 4.570 -0.003 0.000 0.332 61 c C -0.290 174.118 174.090 0.530 0.000 1.255 61 c CA -0.984 55.606 56.329 0.435 0.000 1.792 61 c CB -0.205 42.581 42.510 0.461 0.000 2.300 61 c HN 0.898 nan 8.230 nan 0.000 0.515 62 Y N 3.624 124.123 120.300 0.331 0.000 2.359 62 Y HA 0.274 4.822 4.550 -0.003 0.000 0.334 62 Y C 0.372 176.286 175.900 0.024 0.000 1.058 62 Y CA 0.244 58.438 58.100 0.156 0.000 1.244 62 Y CB 0.231 38.756 38.460 0.109 0.000 1.187 62 Y HN 0.733 nan 8.280 nan 0.000 0.510 63 N N 8.814 126.952 118.700 -0.937 0.000 2.439 63 N HA 0.242 4.981 4.740 -0.003 0.000 0.249 63 N C -2.090 172.649 175.510 -1.284 0.000 1.003 63 N CA -2.558 49.602 53.050 -1.484 0.000 0.942 63 N CB 1.423 38.905 38.487 -1.675 0.000 1.115 63 N HN 0.431 nan 8.380 nan 0.000 0.505 64 P HA -0.058 nan 4.420 nan 0.000 0.226 64 P C 0.831 177.913 177.300 -0.364 0.000 1.153 64 P CA 0.958 63.761 63.100 -0.495 0.000 0.777 64 P CB 0.454 32.049 31.700 -0.175 0.000 0.794 65 T N 0.914 115.211 114.554 -0.428 0.000 2.770 65 T HA -0.090 4.258 4.350 -0.003 0.000 0.263 65 T C 1.127 175.692 174.700 -0.225 0.000 1.039 65 T CA 1.987 63.927 62.100 -0.267 0.000 1.142 65 T CB -0.539 68.184 68.868 -0.242 0.000 0.868 65 T HN 0.340 nan 8.240 nan 0.000 0.435 66 D N -0.527 119.702 120.400 -0.285 0.000 2.431 66 D HA 0.268 4.906 4.640 -0.003 0.000 0.213 66 D C 1.326 177.512 176.300 -0.190 0.000 1.130 66 D CA 0.445 54.339 54.000 -0.178 0.000 0.834 66 D CB -0.564 40.173 40.800 -0.105 0.000 0.985 66 D HN 0.370 nan 8.370 nan 0.000 0.504 67 G N 0.230 108.841 108.800 -0.316 0.000 2.187 67 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.261 67 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.261 67 G C 0.067 174.867 174.900 -0.166 0.000 1.000 67 G CA 0.361 45.324 45.100 -0.228 0.000 0.718 67 G HN 0.418 nan 8.290 nan 0.000 0.519 68 Q N -0.250 119.379 119.800 -0.286 0.000 2.215 68 Q HA 0.630 4.969 4.340 -0.003 0.000 0.256 68 Q C -0.370 175.453 176.000 -0.294 0.000 0.972 68 Q CA -0.380 55.263 55.803 -0.267 0.000 0.889 68 Q CB 1.881 30.393 28.738 -0.376 0.000 1.281 68 Q HN 0.196 nan 8.270 nan 0.000 0.456 69 S N 1.176 116.727 115.700 -0.248 0.000 2.437 69 S HA 0.566 5.035 4.470 -0.003 0.000 0.305 69 S C -1.139 173.339 174.600 -0.204 0.000 1.109 69 S CA -0.459 57.706 58.200 -0.059 0.000 1.099 69 S CB 0.304 63.545 63.200 0.069 0.000 1.004 69 S HN 0.298 nan 8.310 nan 0.000 0.475 70 Y N 1.282 121.679 120.300 0.161 0.000 2.468 70 Y HA 0.552 5.100 4.550 -0.003 0.000 0.342 70 Y C -0.196 175.796 175.900 0.153 0.000 1.021 70 Y CA -1.161 57.042 58.100 0.171 0.000 1.079 70 Y CB 0.889 39.511 38.460 0.270 0.000 1.226 70 Y HN 0.439 nan 8.280 nan 0.000 0.460 71 L N 4.285 125.653 121.223 0.242 0.000 2.281 71 L HA 0.385 4.723 4.340 -0.003 0.000 0.285 71 L C -1.015 175.894 176.870 0.066 0.000 1.074 71 L CA -0.135 54.790 54.840 0.142 0.000 0.817 71 L CB -0.107 42.011 42.059 0.099 0.000 1.168 71 L HN 0.378 nan 8.230 nan 0.000 0.434 72 I N 5.000 125.552 120.570 -0.030 0.000 2.359 72 I HA 0.412 4.580 4.170 -0.003 0.000 0.294 72 I C 0.310 176.193 176.117 -0.389 0.000 0.987 72 I CA -0.646 60.488 61.300 -0.278 0.000 1.225 72 I CB 1.259 38.958 38.000 -0.502 0.000 1.366 72 I HN 0.677 nan 8.210 nan 0.000 0.466 73 A N 6.927 129.538 122.820 -0.350 0.000 2.341 73 A HA 0.448 4.767 4.320 -0.003 0.000 0.326 73 A C -0.903 176.512 177.584 -0.281 0.000 1.402 73 A CA -0.416 51.467 52.037 -0.256 0.000 0.957 73 A CB -0.338 18.573 19.000 -0.147 0.000 1.151 73 A HN 0.524 nan 8.150 nan 0.000 0.533 74 Y N 2.644 122.929 120.300 -0.026 0.000 2.532 74 Y HA 0.156 4.704 4.550 -0.003 0.000 0.337 74 Y C 1.060 176.992 175.900 0.052 0.000 1.274 74 Y CA 0.306 58.423 58.100 0.029 0.000 1.817 74 Y CB -0.287 38.212 38.460 0.065 0.000 1.769 74 Y HN 0.577 nan 8.280 nan 0.000 0.447 75 R N 1.253 121.829 120.500 0.126 0.000 2.441 75 R HA 0.208 4.547 4.340 -0.003 0.000 0.284 75 R C -0.593 175.810 176.300 0.171 0.000 1.070 75 R CA -0.636 55.542 56.100 0.130 0.000 1.047 75 R CB 0.660 30.995 30.300 0.058 0.000 1.016 75 R HN 0.362 nan 8.270 nan 0.000 0.477 76 D N 0.786 121.302 120.400 0.193 0.000 2.277 76 D HA 0.222 4.861 4.640 -0.003 0.000 0.250 76 D C -0.520 175.806 176.300 0.044 0.000 1.032 76 D CA -0.377 53.713 54.000 0.151 0.000 0.947 76 D CB 1.426 42.368 40.800 0.237 0.000 1.159 76 D HN 0.416 nan 8.370 nan 0.000 0.460 77 c N 1.695 120.270 118.600 -0.042 0.000 2.273 77 c HA 0.574 5.143 4.570 -0.003 0.000 0.328 77 c C 0.434 174.473 174.090 -0.085 0.000 1.275 77 c CA -0.700 55.592 56.329 -0.061 0.000 1.704 77 c CB -0.532 41.939 42.510 -0.064 0.000 2.326 77 c HN 0.555 nan 8.230 nan 0.000 0.517 78 c N 0.948 119.518 118.600 -0.050 0.000 2.871 78 c HA 0.929 5.497 4.570 -0.003 0.000 0.351 78 c C 1.214 175.316 174.090 0.020 0.000 1.338 78 c CA 0.451 56.771 56.329 -0.015 0.000 1.686 78 c CB 0.705 43.216 42.510 0.001 0.000 2.135 78 c HN 1.228 nan 8.230 nan 0.000 0.476 79 G N -0.357 108.484 108.800 0.067 0.000 2.132 79 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.234 79 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.234 79 G C -0.692 174.351 174.900 0.239 0.000 0.989 79 G CA 0.389 45.556 45.100 0.112 0.000 0.676 79 G HN 0.661 nan 8.290 nan 0.000 0.522 80 Y N -0.644 119.613 120.300 -0.072 0.000 2.588 80 Y HA 0.639 5.189 4.550 -0.000 0.000 0.343 80 Y C 0.176 176.090 175.900 0.023 0.000 1.065 80 Y CA -1.626 56.421 58.100 -0.088 0.000 1.038 80 Y CB 1.438 39.706 38.460 -0.319 0.000 1.297 80 Y HN 0.120 nan 8.280 nan 0.000 0.467 81 N N 0.368 119.153 118.700 0.141 0.000 2.444 81 N HA 0.085 4.824 4.740 -0.003 0.000 0.255 81 N C -0.717 174.944 175.510 0.252 0.000 1.255 81 N CA -0.024 53.108 53.050 0.137 0.000 0.933 81 N CB 1.006 39.528 38.487 0.059 0.000 1.143 81 N HN 0.543 nan 8.380 nan 0.000 0.453 82 V N 2.277 122.295 119.914 0.173 0.000 2.720 82 V HA -0.085 4.034 4.120 -0.003 0.000 0.307 82 V C 1.727 177.861 176.094 0.065 0.000 1.071 82 V CA 1.090 63.464 62.300 0.124 0.000 1.199 82 V CB 0.253 32.173 31.823 0.162 0.000 0.900 82 V HN 0.917 nan 8.190 nan 0.000 0.494 83 S N 4.543 120.145 115.700 -0.164 0.000 2.382 83 S HA -0.000 4.468 4.470 -0.003 0.000 0.228 83 S C 1.700 176.288 174.600 -0.020 0.000 1.027 83 S CA 1.363 59.484 58.200 -0.132 0.000 0.991 83 S CB -0.634 62.315 63.200 -0.417 0.000 0.823 83 S HN 2.590 nan 8.310 nan 0.000 0.469 84 G N 1.058 109.845 108.800 -0.022 0.000 2.179 84 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.260 84 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.260 84 G C 0.115 175.012 174.900 -0.006 0.000 0.977 84 G CA 0.270 45.372 45.100 0.003 0.000 0.641 84 G HN 0.695 nan 8.290 nan 0.000 0.533 85 R N -1.210 119.275 120.500 -0.025 0.000 2.589 85 R HA 0.565 4.903 4.340 -0.003 0.000 0.293 85 R C 0.774 177.058 176.300 -0.027 0.000 0.963 85 R CA -0.244 55.845 56.100 -0.019 0.000 0.905 85 R CB 1.270 31.561 30.300 -0.016 0.000 1.144 85 R HN 0.637 nan 8.270 nan 0.000 0.459 86 c N 2.040 120.632 118.600 -0.013 0.000 3.514 86 c HA -0.071 4.497 4.570 -0.003 0.000 0.286 86 c C -1.842 172.236 174.090 -0.018 0.000 1.302 86 c CA -0.731 55.591 56.329 -0.012 0.000 2.239 86 c CB -2.327 40.171 42.510 -0.020 0.000 1.429 86 c HN 0.643 nan 8.230 nan 0.000 0.565 87 P HA 0.529 nan 4.420 nan 0.000 0.279 87 P C -0.195 177.099 177.300 -0.009 0.000 1.239 87 P CA 0.158 63.251 63.100 -0.010 0.000 0.789 87 P CB 1.082 32.779 31.700 -0.005 0.000 0.933 88 c N 2.967 121.550 118.600 -0.028 0.000 3.170 88 c HA 0.623 5.191 4.570 -0.003 0.000 0.319 88 c C -0.837 173.217 174.090 -0.059 0.000 1.260 88 c CA -0.380 55.936 56.329 -0.021 0.000 1.374 88 c CB 1.634 44.133 42.510 -0.020 0.000 1.739 88 c HN 0.585 nan 8.230 nan 0.000 0.479 89 L N 4.043 125.233 121.223 -0.055 0.000 2.555 89 L HA 0.587 4.926 4.340 -0.003 0.000 0.264 89 L C -1.383 175.413 176.870 -0.124 0.000 0.972 89 L CA 0.091 54.871 54.840 -0.100 0.000 0.876 89 L CB 0.680 42.689 42.059 -0.083 0.000 1.216 89 L HN 0.730 nan 8.230 nan 0.000 0.415 90 N N 2.088 120.663 118.700 -0.209 0.000 2.292 90 N HA 0.717 5.456 4.740 -0.003 0.000 0.303 90 N C -0.473 174.854 175.510 -0.306 0.000 1.140 90 N CA -0.084 52.766 53.050 -0.334 0.000 0.788 90 N CB 2.298 40.438 38.487 -0.578 0.000 1.361 90 N HN 0.557 nan 8.380 nan 0.000 0.489 91 T N -2.528 111.852 114.554 -0.291 0.000 3.748 91 T HA 0.195 4.543 4.350 -0.003 0.000 0.281 91 T C -0.470 174.126 174.700 -0.173 0.000 0.977 91 T CA -0.619 61.363 62.100 -0.197 0.000 1.056 91 T CB -0.022 68.769 68.868 -0.127 0.000 1.138 91 T HN 0.138 nan 8.240 nan 0.000 0.498 92 E N 1.718 121.782 120.200 -0.228 0.000 2.292 92 E HA 0.381 4.729 4.350 -0.003 0.000 0.265 92 E C 1.433 177.977 176.600 -0.094 0.000 1.093 92 E CA 0.864 57.179 56.400 -0.142 0.000 0.922 92 E CB 0.504 30.119 29.700 -0.142 0.000 1.001 92 E HN 0.831 nan 8.360 nan 0.000 0.444 93 G N 3.345 112.089 108.800 -0.095 0.000 2.155 93 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.257 93 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.257 93 G C 0.329 175.142 174.900 -0.144 0.000 0.983 93 G CA 0.363 45.378 45.100 -0.143 0.000 0.676 93 G HN 0.509 nan 8.290 nan 0.000 0.528 94 E N 0.480 120.631 120.200 -0.080 0.000 2.324 94 E HA 0.414 4.763 4.350 -0.003 0.000 0.271 94 E C 0.632 177.214 176.600 -0.030 0.000 1.028 94 E CA -0.055 56.330 56.400 -0.026 0.000 0.890 94 E CB 0.216 29.892 29.700 -0.041 0.000 1.004 94 E HN 0.472 nan 8.360 nan 0.000 0.431 95 L N 5.189 126.420 121.223 0.014 0.000 2.332 95 L HA 0.470 4.809 4.340 -0.003 0.000 0.269 95 L C -2.028 174.792 176.870 -0.084 0.000 1.016 95 L CA -2.376 52.438 54.840 -0.043 0.000 0.809 95 L CB 1.174 43.220 42.059 -0.021 0.000 1.280 95 L HN 0.387 nan 8.230 nan 0.000 0.447 96 P HA -0.062 nan 4.420 nan 0.000 0.271 96 P C 0.740 177.906 177.300 -0.223 0.000 1.238 96 P CA -0.181 62.791 63.100 -0.213 0.000 0.794 96 P CB 0.659 32.200 31.700 -0.265 0.000 0.959 97 V N 1.626 121.506 119.914 -0.058 0.000 2.688 97 V HA -0.238 3.881 4.120 -0.003 0.000 0.256 97 V C 1.430 177.557 176.094 0.055 0.000 1.084 97 V CA 1.794 64.104 62.300 0.018 0.000 1.103 97 V CB -1.506 30.349 31.823 0.053 0.000 0.688 97 V HN 0.574 nan 8.190 nan 0.000 0.480 98 Y N -0.623 119.714 120.300 0.061 0.000 2.578 98 Y HA 0.373 4.921 4.550 -0.003 0.000 0.297 98 Y C 1.251 177.195 175.900 0.073 0.000 1.176 98 Y CA -0.271 57.863 58.100 0.057 0.000 1.315 98 Y CB -0.149 38.337 38.460 0.042 0.000 1.031 98 Y HN 0.041 nan 8.280 nan 0.000 0.524 99 R N 1.790 122.198 120.500 -0.154 0.000 2.738 99 R HA 0.222 4.560 4.340 -0.003 0.000 0.280 99 R C -2.241 174.073 176.300 0.023 0.000 1.456 99 R CA -1.983 54.086 56.100 -0.051 0.000 1.612 99 R CB 0.230 30.469 30.300 -0.101 0.000 1.286 99 R HN 0.199 nan 8.270 nan 0.000 0.660 100 P HA -0.238 nan 4.420 nan 0.000 0.217 100 P C 0.984 178.385 177.300 0.169 0.000 1.148 100 P CA 1.328 64.552 63.100 0.206 0.000 0.828 100 P CB 0.338 32.193 31.700 0.257 0.000 0.783 101 E N -0.128 120.015 120.200 -0.095 0.000 2.209 101 E HA -0.180 4.169 4.350 -0.003 0.000 0.196 101 E C 0.762 177.056 176.600 -0.509 0.000 0.993 101 E CA 1.184 57.336 56.400 -0.413 0.000 0.819 101 E CB -0.910 28.400 29.700 -0.650 0.000 0.745 101 E HN 0.313 nan 8.360 nan 0.000 0.477 102 F N 0.672 120.645 119.950 0.038 0.000 2.735 102 F HA 0.449 4.974 4.527 -0.002 0.000 0.308 102 F C 0.588 176.430 175.800 0.070 0.000 1.112 102 F CA -0.543 57.479 58.000 0.037 0.000 1.235 102 F CB 0.704 39.705 39.000 0.003 0.000 1.027 102 F HN -0.017 nan 8.300 nan 0.000 0.528 103 A N 1.142 124.129 122.820 0.278 0.000 2.274 103 A HA 0.395 4.713 4.320 -0.003 0.000 0.309 103 A C 0.785 178.553 177.584 0.306 0.000 1.226 103 A CA -0.466 51.707 52.037 0.227 0.000 0.853 103 A CB -0.021 19.082 19.000 0.172 0.000 1.146 103 A HN 0.563 nan 8.150 nan 0.000 0.518 104 N N 0.997 119.785 118.700 0.146 0.000 2.238 104 N HA 0.018 4.756 4.740 -0.003 0.000 0.222 104 N C -0.808 174.682 175.510 -0.032 0.000 1.133 104 N CA -0.330 52.786 53.050 0.109 0.000 0.854 104 N CB 0.503 38.988 38.487 -0.005 0.000 1.041 104 N HN 0.522 nan 8.380 nan 0.000 0.510 105 D N 0.860 121.219 120.400 -0.069 0.000 2.346 105 D HA 0.164 4.802 4.640 -0.003 0.000 0.206 105 D C 0.670 176.835 176.300 -0.224 0.000 1.001 105 D CA 0.096 54.014 54.000 -0.138 0.000 0.871 105 D CB 0.846 41.584 40.800 -0.103 0.000 0.943 105 D HN 0.385 nan 8.370 nan 0.000 0.518 106 I N 2.051 122.435 120.570 -0.310 0.000 2.588 106 I HA -0.048 4.120 4.170 -0.003 0.000 0.283 106 I C 0.511 176.210 176.117 -0.697 0.000 1.119 106 I CA -0.324 60.626 61.300 -0.583 0.000 1.419 106 I CB 1.054 38.462 38.000 -0.987 0.000 1.394 106 I HN -0.243 nan 8.210 nan 0.000 0.562 107 I N 6.229 126.472 120.570 -0.545 0.000 2.329 107 I HA -0.036 4.133 4.170 -0.003 0.000 0.295 107 I C -0.213 175.623 176.117 -0.467 0.000 1.109 107 I CA -0.129 60.945 61.300 -0.376 0.000 1.297 107 I CB -0.490 37.359 38.000 -0.251 0.000 1.433 107 I HN 0.592 nan 8.210 nan 0.000 0.509 108 W N 5.759 127.035 121.300 -0.041 0.000 1.438 108 W HA 0.179 4.839 4.660 -0.001 0.000 0.455 108 W C 0.864 177.346 176.519 -0.061 0.000 0.656 108 W CA -0.557 56.778 57.345 -0.016 0.000 2.049 108 W CB 0.398 29.916 29.460 0.096 0.000 1.683 108 W HN 0.555 nan 8.180 nan 0.000 0.228 109 c N 0.565 119.098 118.600 -0.113 0.000 3.038 109 c HA 0.191 4.760 4.570 -0.003 0.000 0.279 109 c C 0.860 174.909 174.090 -0.069 0.000 1.276 109 c CA -0.676 55.603 56.329 -0.084 0.000 1.697 109 c CB -1.424 41.007 42.510 -0.131 0.000 2.032 109 c HN 0.211 nan 8.230 nan 0.000 0.636 110 F N 1.333 121.391 119.950 0.180 0.000 2.629 110 F HA 0.384 4.909 4.527 -0.003 0.000 0.377 110 F C 1.608 177.475 175.800 0.111 0.000 1.101 110 F CA 1.841 59.926 58.000 0.141 0.000 1.301 110 F CB -0.220 38.889 39.000 0.183 0.000 1.062 110 F HN 0.408 nan 8.300 nan 0.000 0.583 111 G N 0.891 109.848 108.800 0.260 0.000 2.217 111 G HA2 -0.130 3.829 3.960 -0.003 0.000 0.246 111 G HA3 -0.130 3.829 3.960 -0.003 0.000 0.246 111 G C 0.308 175.269 174.900 0.102 0.000 0.990 111 G CA -0.237 44.957 45.100 0.157 0.000 0.627 111 G HN 1.102 nan 8.290 nan 0.000 0.522 112 A N 0.446 123.320 122.820 0.091 0.000 2.445 112 A HA 0.547 4.866 4.320 -0.003 0.000 0.242 112 A C 0.642 178.254 177.584 0.046 0.000 1.075 112 A CA 0.816 52.886 52.037 0.054 0.000 0.777 112 A CB 0.274 19.296 19.000 0.036 0.000 1.013 112 A HN 0.755 nan 8.150 nan 0.000 0.493 113 E N 0.800 121.019 120.200 0.032 0.000 2.415 113 E HA 0.061 4.409 4.350 -0.003 0.000 0.262 113 E C -0.501 176.116 176.600 0.027 0.000 1.038 113 E CA 0.407 56.824 56.400 0.028 0.000 0.921 113 E CB 0.163 29.874 29.700 0.018 0.000 0.950 113 E HN 0.664 nan 8.360 nan 0.000 0.438 114 D N 2.575 122.992 120.400 0.027 0.000 3.012 114 D HA -0.208 4.430 4.640 -0.003 0.000 0.222 114 D C -0.574 175.744 176.300 0.029 0.000 1.167 114 D CA 1.323 55.338 54.000 0.025 0.000 0.854 114 D CB -1.133 39.679 40.800 0.021 0.000 1.107 114 D HN 0.719 nan 8.370 nan 0.000 0.421 115 D N -2.359 118.063 120.400 0.038 0.000 2.811 115 D HA -0.209 4.429 4.640 -0.003 0.000 0.231 115 D C 0.425 176.743 176.300 0.030 0.000 1.157 115 D CA 1.301 55.328 54.000 0.045 0.000 0.716 115 D CB -1.414 39.413 40.800 0.045 0.000 1.077 115 D HN 0.683 nan 8.370 nan 0.000 0.428 116 A N 0.163 122.998 122.820 0.024 0.000 2.524 116 A HA 0.242 4.560 4.320 -0.003 0.000 0.250 116 A C 1.342 178.923 177.584 -0.005 0.000 1.078 116 A CA 0.462 52.508 52.037 0.016 0.000 0.761 116 A CB 0.344 19.357 19.000 0.023 0.000 1.012 116 A HN 0.187 nan 8.150 nan 0.000 0.500 117 M N 1.907 121.498 119.600 -0.015 0.000 2.289 117 M HA 0.072 4.550 4.480 -0.003 0.000 0.335 117 M C 0.734 177.018 176.300 -0.027 0.000 0.961 117 M CA 0.388 55.654 55.300 -0.057 0.000 1.018 117 M CB -0.492 32.062 32.600 -0.076 0.000 1.678 117 M HN 0.816 nan 8.290 nan 0.000 0.589 118 T N -1.049 113.515 114.554 0.016 0.000 2.910 118 T HA 0.320 4.668 4.350 -0.003 0.000 0.293 118 T C -0.586 174.171 174.700 0.095 0.000 1.015 118 T CA -0.364 61.769 62.100 0.055 0.000 1.094 118 T CB 1.372 70.274 68.868 0.057 0.000 0.968 118 T HN 0.182 nan 8.240 nan 0.000 0.521 119 Y N 1.960 122.271 120.300 0.018 0.000 2.336 119 Y HA 0.337 4.884 4.550 -0.004 0.000 0.335 119 Y C 0.935 176.898 175.900 0.105 0.000 1.046 119 Y CA -0.389 57.731 58.100 0.035 0.000 1.198 119 Y CB 0.919 39.370 38.460 -0.015 0.000 1.182 119 Y HN 0.996 nan 8.280 nan 0.000 0.502 120 H N 4.073 122.681 119.070 -0.770 0.000 2.373 120 H HA 0.286 4.840 4.556 -0.003 0.000 0.290 120 H C -0.215 174.664 175.328 -0.749 0.000 0.989 120 H CA 0.912 56.654 56.048 -0.510 0.000 1.250 120 H CB 0.459 30.065 29.762 -0.260 0.000 1.477 120 H HN 0.709 nan 8.280 nan 0.000 0.551 121 c N -1.455 116.559 118.600 -0.977 0.000 3.295 121 c HA 0.731 5.299 4.570 -0.003 0.000 0.341 121 c C -0.868 173.070 174.090 -0.253 0.000 1.418 121 c CA -0.627 55.352 56.329 -0.585 0.000 1.240 121 c CB 1.382 43.666 42.510 -0.377 0.000 1.562 121 c HN 0.405 nan 8.230 nan 0.000 0.457 122 T N 1.785 116.354 114.554 0.026 0.000 2.863 122 T HA 0.694 5.043 4.350 -0.003 0.000 0.285 122 T C -0.115 174.649 174.700 0.107 0.000 1.009 122 T CA -0.291 61.898 62.100 0.148 0.000 0.989 122 T CB 1.178 70.203 68.868 0.261 0.000 1.004 122 T HN 0.940 nan 8.240 nan 0.000 0.455 123 I N -0.828 119.813 120.570 0.119 0.000 2.793 123 I HA 0.754 4.922 4.170 -0.003 0.000 0.313 123 I C -0.125 176.060 176.117 0.113 0.000 0.998 123 I CA -0.759 60.594 61.300 0.089 0.000 1.140 123 I CB 1.864 39.886 38.000 0.036 0.000 1.327 123 I HN 0.404 nan 8.210 nan 0.000 0.491 124 S N 3.729 119.477 115.700 0.080 0.000 2.143 124 S HA 0.371 4.840 4.470 -0.003 0.000 0.188 124 S C -2.411 172.106 174.600 -0.138 0.000 1.431 124 S CA -0.918 57.267 58.200 -0.025 0.000 1.253 124 S CB -0.109 63.194 63.200 0.171 0.000 1.137 124 S HN 0.571 nan 8.310 nan 0.000 0.457 125 P HA 0.382 nan 4.420 nan 0.000 0.282 125 P C -0.498 176.714 177.300 -0.147 0.000 1.249 125 P CA -0.508 62.520 63.100 -0.120 0.000 0.806 125 P CB 1.053 32.707 31.700 -0.077 0.000 0.984 126 I N 2.488 122.997 120.570 -0.101 0.000 2.395 126 I HA 0.044 4.213 4.170 -0.003 0.000 0.289 126 I C 1.583 177.696 176.117 -0.007 0.000 1.023 126 I CA -0.311 60.963 61.300 -0.044 0.000 1.350 126 I CB 1.466 39.453 38.000 -0.022 0.000 1.409 126 I HN 0.193 nan 8.210 nan 0.000 0.507 127 V N 2.232 122.155 119.914 0.015 0.000 3.528 127 V HA 0.678 4.796 4.120 -0.003 0.000 0.294 127 V C 0.533 176.658 176.094 0.051 0.000 1.404 127 V CA 0.329 62.638 62.300 0.014 0.000 1.065 127 V CB -0.210 31.603 31.823 -0.017 0.000 0.904 127 V HN 0.934 nan 8.190 nan 0.000 0.435 128 G N -0.327 108.538 108.800 0.107 0.000 2.320 128 G HA2 0.265 4.223 3.960 -0.003 0.000 0.297 128 G HA3 0.265 4.223 3.960 -0.003 0.000 0.297 128 G C -1.588 173.406 174.900 0.158 0.000 1.344 128 G CA -0.970 44.200 45.100 0.117 0.000 0.851 128 G HN 0.143 nan 8.290 nan 0.000 0.567 129 K N -0.087 120.354 120.400 0.069 0.000 2.218 129 K HA 0.681 5.000 4.320 -0.003 0.000 0.276 129 K C 0.642 177.220 176.600 -0.037 0.000 1.022 129 K CA 0.285 56.530 56.287 -0.069 0.000 0.946 129 K CB 1.523 33.941 32.500 -0.137 0.000 1.000 129 K HN 0.783 nan 8.250 nan 0.000 0.468 130 A N 1.809 124.591 122.820 -0.063 0.000 3.687 130 A HA 0.569 4.887 4.320 -0.003 0.000 0.164 130 A C -0.328 177.241 177.584 -0.025 0.000 1.564 130 A CA -0.316 51.720 52.037 -0.003 0.000 0.896 130 A CB 0.469 19.499 19.000 0.050 0.000 1.731 130 A HN 0.643 nan 8.150 nan 0.000 0.607 131 S N 0.000 115.700 115.700 0.000 0.000 2.498 131 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 131 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 131 S CB 0.000 63.202 63.200 0.002 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517