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 2gc7_1_J 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 62.119 62.100 0.031 0.000 1.349 7 T CB 0.000 68.890 68.868 0.037 0.000 0.612 8 D N 4.020 124.442 120.400 0.036 0.000 2.358 8 D HA 0.160 4.800 4.640 -0.000 0.000 0.258 8 D C -0.698 175.634 176.300 0.054 0.000 1.223 8 D CA -1.612 52.411 54.000 0.039 0.000 0.886 8 D CB 1.433 42.253 40.800 0.033 0.000 1.120 8 D HN 0.312 nan 8.370 nan 0.000 0.482 9 P HA -0.064 nan 4.420 nan 0.000 0.223 9 P C 0.931 178.271 177.300 0.067 0.000 1.151 9 P CA 0.551 63.691 63.100 0.066 0.000 0.787 9 P CB 0.446 32.175 31.700 0.049 0.000 0.788 10 R N -0.309 120.222 120.500 0.051 0.000 2.276 10 R HA 0.267 4.607 4.340 -0.000 0.000 0.196 10 R C 1.209 177.542 176.300 0.055 0.000 0.961 10 R CA -0.020 56.107 56.100 0.045 0.000 1.024 10 R CB -0.132 30.187 30.300 0.031 0.000 0.940 10 R HN 0.148 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 0.087 4.407 4.320 -0.000 0.000 0.249 11 A C -0.112 177.530 177.584 0.096 0.000 1.084 11 A CA -0.345 51.730 52.037 0.064 0.000 0.794 11 A CB 0.258 19.290 19.000 0.053 0.000 1.034 11 A HN 0.143 nan 8.150 nan 0.000 0.491 12 K N 0.699 121.150 120.400 0.085 0.000 2.511 12 K HA -0.056 4.263 4.320 -0.000 0.000 0.280 12 K C -0.583 176.124 176.600 0.178 0.000 1.008 12 K CA 0.075 56.433 56.287 0.118 0.000 1.050 12 K CB 0.230 32.775 32.500 0.075 0.000 0.889 12 K HN 0.632 nan 8.250 nan 0.000 0.484 13 W N 4.997 126.314 121.300 0.029 0.000 2.251 13 W HA 0.160 4.820 4.660 0.000 0.000 0.327 13 W C -1.019 175.535 176.519 0.058 0.000 1.361 13 W CA -0.169 57.204 57.345 0.047 0.000 1.234 13 W CB 0.562 30.056 29.460 0.056 0.000 1.212 13 W HN 0.165 nan 8.180 nan 0.000 0.557 14 V N 9.747 129.422 119.914 -0.398 0.000 2.376 14 V HA 0.289 4.409 4.120 -0.000 0.000 0.287 14 V C -1.593 174.072 176.094 -0.714 0.000 1.015 14 V CA -1.891 60.184 62.300 -0.376 0.000 0.834 14 V CB 1.096 32.804 31.823 -0.192 0.000 1.001 14 V HN 0.458 nan 8.190 nan 0.000 0.428 15 P HA 0.409 nan 4.420 nan 0.000 0.274 15 P C -1.276 175.883 177.300 -0.235 0.000 1.231 15 P CA -0.377 62.356 63.100 -0.610 0.000 0.790 15 P CB 1.405 32.957 31.700 -0.246 0.000 0.951 16 Q N 0.081 119.807 119.800 -0.124 0.000 2.484 16 Q HA 0.583 4.923 4.340 -0.000 0.000 0.285 16 Q C -1.160 174.924 176.000 0.140 0.000 1.097 16 Q CA -0.596 55.207 55.803 0.000 0.000 0.802 16 Q CB 1.022 29.771 28.738 0.017 0.000 1.444 16 Q HN 0.188 nan 8.270 nan 0.000 0.429 17 D N -0.355 120.142 120.400 0.162 0.000 2.945 17 D HA 0.243 4.883 4.640 -0.000 0.000 0.366 17 D C -0.729 175.738 176.300 0.279 0.000 1.352 17 D CA -0.080 54.109 54.000 0.315 0.000 0.810 17 D CB -0.138 40.737 40.800 0.126 0.000 1.170 17 D HN 0.684 nan 8.370 nan 0.000 0.461 18 N N -1.082 117.764 118.700 0.243 0.000 2.113 18 N HA 0.149 4.889 4.740 -0.000 0.000 0.223 18 N C -0.754 174.801 175.510 0.076 0.000 1.310 18 N CA -0.388 52.741 53.050 0.131 0.000 0.896 18 N CB 0.763 39.296 38.487 0.077 0.000 1.097 18 N HN -0.053 nan 8.380 nan 0.000 0.507 19 D N 0.693 121.142 120.400 0.082 0.000 2.470 19 D HA 0.142 4.782 4.640 -0.000 0.000 0.233 19 D C 0.530 176.736 176.300 -0.156 0.000 1.372 19 D CA -0.603 53.382 54.000 -0.025 0.000 0.994 19 D CB 1.239 42.056 40.800 0.027 0.000 1.377 19 D HN 0.196 nan 8.370 nan 0.000 0.586 20 I N 0.411 120.727 120.570 -0.423 0.000 3.111 20 I HA 0.019 4.189 4.170 -0.000 0.000 0.272 20 I C 1.030 177.101 176.117 -0.077 0.000 1.268 20 I CA 0.578 61.483 61.300 -0.659 0.000 1.467 20 I CB 0.095 37.665 38.000 -0.717 0.000 1.087 20 I HN 0.201 nan 8.210 nan 0.000 0.467 21 Q N 1.681 121.464 119.800 -0.028 0.000 2.360 21 Q HA 0.371 4.711 4.340 -0.000 0.000 0.202 21 Q C 0.615 176.667 176.000 0.087 0.000 0.915 21 Q CA 0.027 55.851 55.803 0.036 0.000 0.943 21 Q CB 0.513 29.253 28.738 0.003 0.000 1.064 21 Q HN 0.683 nan 8.270 nan 0.000 0.511 22 A N -0.412 122.491 122.820 0.139 0.000 2.312 22 A HA 0.198 4.518 4.320 -0.000 0.000 0.328 22 A C 0.738 178.499 177.584 0.296 0.000 1.158 22 A CA -0.646 51.493 52.037 0.170 0.000 0.821 22 A CB 0.849 19.933 19.000 0.141 0.000 1.170 22 A HN 0.378 nan 8.150 nan 0.000 0.490 23 c N 0.723 119.478 118.600 0.259 0.000 2.449 23 c HA -0.040 4.530 4.570 -0.000 0.000 0.283 23 c C 1.388 175.804 174.090 0.542 0.000 1.453 23 c CA 1.095 57.632 56.329 0.347 0.000 1.779 23 c CB -1.377 41.279 42.510 0.243 0.000 1.779 23 c HN 0.896 nan 8.230 nan 0.000 0.546 24 D N -1.415 119.220 120.400 0.391 0.000 2.342 24 D HA -0.013 4.627 4.640 -0.000 0.000 0.221 24 D C 0.275 176.669 176.300 0.156 0.000 1.101 24 D CA -0.447 53.684 54.000 0.219 0.000 0.837 24 D CB -0.716 40.004 40.800 -0.134 0.000 0.938 24 D HN 0.484 nan 8.370 nan 0.000 0.508 25 Y N 2.634 123.061 120.300 0.211 0.000 2.620 25 Y HA 0.031 4.581 4.550 -0.000 0.000 0.330 25 Y C 1.771 177.744 175.900 0.122 0.000 1.186 25 Y CA -1.096 57.032 58.100 0.046 0.000 1.467 25 Y CB 0.539 38.904 38.460 -0.158 0.000 1.262 25 Y HN 0.159 nan 8.280 nan 0.000 0.550 26 W N 6.175 127.133 121.300 -0.570 0.000 2.308 26 W HA -0.246 4.414 4.660 0.000 0.000 0.301 26 W C 0.743 177.186 176.519 -0.128 0.000 1.220 26 W CA 1.786 58.975 57.345 -0.260 0.000 1.240 26 W CB -0.514 28.744 29.460 -0.337 0.000 1.142 26 W HN 0.620 nan 8.180 nan 0.000 0.521 27 R N -0.068 119.558 120.500 -1.456 0.000 2.280 27 R HA -0.078 4.262 4.340 -0.000 0.000 0.207 27 R C 1.055 177.291 176.300 -0.106 0.000 1.043 27 R CA 0.838 56.344 56.100 -0.989 0.000 1.006 27 R CB -0.480 29.162 30.300 -1.097 0.000 0.885 27 R HN 0.276 nan 8.270 nan 0.000 0.467 28 H N -0.355 118.803 119.070 0.146 0.000 2.567 28 H HA 0.039 4.595 4.556 -0.000 0.000 0.294 28 H C 1.832 177.154 175.328 -0.009 0.000 1.050 28 H CA -0.617 55.567 56.048 0.227 0.000 1.168 28 H CB -0.526 29.395 29.762 0.266 0.000 1.422 28 H HN 0.319 nan 8.280 nan 0.000 0.562 29 c N -1.072 117.547 118.600 0.033 0.000 2.409 29 c HA 0.033 4.603 4.570 -0.000 0.000 0.288 29 c C 1.707 175.542 174.090 -0.424 0.000 1.395 29 c CA 0.730 56.738 56.329 -0.535 0.000 1.792 29 c CB -0.614 41.800 42.510 -0.159 0.000 1.847 29 c HN 0.413 nan 8.230 nan 0.000 0.534 30 S N -0.726 114.802 115.700 -0.287 0.000 3.025 30 S HA 0.417 4.887 4.470 -0.000 0.000 0.251 30 S C -0.175 173.860 174.600 -0.943 0.000 0.954 30 S CA -0.529 57.376 58.200 -0.491 0.000 1.092 30 S CB -0.465 62.585 63.200 -0.249 0.000 1.079 30 S HN 0.615 nan 8.310 nan 0.000 0.543 31 I N 1.927 122.077 120.570 -0.700 0.000 2.581 31 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 31 I C -0.824 175.100 176.117 -0.321 0.000 1.047 31 I CA 0.030 60.997 61.300 -0.554 0.000 1.374 31 I CB 0.852 38.737 38.000 -0.191 0.000 1.423 31 I HN 0.189 nan 8.210 nan 0.000 0.549 32 D N 5.021 125.282 120.400 -0.232 0.000 2.602 32 D HA 0.613 5.253 4.640 -0.000 0.000 0.245 32 D C -0.199 175.981 176.300 -0.200 0.000 1.325 32 D CA 0.555 54.438 54.000 -0.196 0.000 0.952 32 D CB 1.255 41.938 40.800 -0.195 0.000 1.317 32 D HN 0.851 nan 8.370 nan 0.000 0.577 33 G N 3.765 112.467 108.800 -0.163 0.000 2.055 33 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.160 33 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.160 33 G C -1.087 173.839 174.900 0.043 0.000 1.087 33 G CA -0.661 44.364 45.100 -0.126 0.000 1.269 33 G HN 0.549 nan 8.290 nan 0.000 0.461 34 N N 0.024 118.828 118.700 0.174 0.000 2.242 34 N HA 0.524 5.264 4.740 -0.000 0.000 0.292 34 N C -0.912 174.576 175.510 -0.037 0.000 1.125 34 N CA -0.629 52.439 53.050 0.030 0.000 0.783 34 N CB 2.525 41.009 38.487 -0.005 0.000 1.558 34 N HN 0.423 nan 8.380 nan 0.000 0.472 35 I N 1.459 121.972 120.570 -0.095 0.000 2.436 35 I HA 0.026 4.196 4.170 -0.000 0.000 0.289 35 I C 1.539 177.605 176.117 -0.086 0.000 1.083 35 I CA -0.384 60.842 61.300 -0.124 0.000 1.372 35 I CB 0.380 38.294 38.000 -0.144 0.000 1.408 35 I HN 0.609 nan 8.210 nan 0.000 0.516 36 c N 3.778 122.337 118.600 -0.069 0.000 2.410 36 c HA -0.181 4.389 4.570 -0.000 0.000 0.281 36 c C 2.285 176.352 174.090 -0.039 0.000 1.318 36 c CA 1.070 57.361 56.329 -0.062 0.000 1.776 36 c CB -1.060 41.428 42.510 -0.036 0.000 1.942 36 c HN 0.887 nan 8.230 nan 0.000 0.508 37 D N -0.531 119.852 120.400 -0.029 0.000 2.309 37 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 37 D C 1.583 177.869 176.300 -0.024 0.000 0.968 37 D CA 0.945 54.930 54.000 -0.025 0.000 0.882 37 D CB -0.122 40.661 40.800 -0.028 0.000 0.918 37 D HN 0.498 nan 8.370 nan 0.000 0.503 38 c N -0.187 118.395 118.600 -0.029 0.000 2.626 38 c HA 0.235 4.805 4.570 -0.000 0.000 0.266 38 c C 1.507 175.590 174.090 -0.011 0.000 1.317 38 c CA 0.448 56.764 56.329 -0.021 0.000 1.716 38 c CB -1.258 41.236 42.510 -0.026 0.000 1.819 38 c HN 0.406 nan 8.230 nan 0.000 0.578 39 S N -1.193 114.505 115.700 -0.004 0.000 2.941 39 S HA 0.488 4.958 4.470 -0.000 0.000 0.251 39 S C 0.881 175.510 174.600 0.049 0.000 1.029 39 S CA 0.602 58.829 58.200 0.046 0.000 1.062 39 S CB 0.076 63.332 63.200 0.093 0.000 0.977 39 S HN 0.838 nan 8.310 nan 0.000 0.552 40 G N -0.079 108.728 108.800 0.012 0.000 2.179 40 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.220 40 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.220 40 G C 0.577 175.464 174.900 -0.021 0.000 0.990 40 G CA -0.107 44.990 45.100 -0.005 0.000 0.646 40 G HN 1.087 nan 8.290 nan 0.000 0.517 41 G N -0.191 108.597 108.800 -0.019 0.000 2.695 41 G HA2 0.857 4.817 3.960 -0.000 0.000 0.213 41 G HA3 0.857 4.817 3.960 -0.000 0.000 0.213 41 G C 0.422 175.307 174.900 -0.024 0.000 1.406 41 G CA 0.954 46.038 45.100 -0.028 0.000 1.049 41 G HN 1.740 nan 8.290 nan 0.000 0.573 42 S N -2.226 113.461 115.700 -0.023 0.000 2.840 42 S HA 0.386 4.856 4.470 -0.000 0.000 0.307 42 S C 0.919 175.508 174.600 -0.017 0.000 1.180 42 S CA -0.083 58.102 58.200 -0.024 0.000 0.846 42 S CB 1.015 64.200 63.200 -0.025 0.000 1.233 42 S HN 0.772 nan 8.310 nan 0.000 0.548 43 L N 1.363 122.572 121.223 -0.024 0.000 2.079 43 L HA 0.051 4.391 4.340 -0.000 0.000 0.210 43 L C 2.050 178.924 176.870 0.006 0.000 1.081 43 L CA 2.934 57.770 54.840 -0.006 0.000 0.752 43 L CB -0.907 41.127 42.059 -0.041 0.000 0.896 43 L HN 1.080 nan 8.230 nan 0.000 0.433 44 T N -4.560 109.987 114.554 -0.012 0.000 3.091 44 T HA 0.325 4.675 4.350 -0.000 0.000 0.277 44 T C 0.317 175.007 174.700 -0.016 0.000 0.996 44 T CA -0.442 61.648 62.100 -0.016 0.000 0.897 44 T CB -0.612 68.241 68.868 -0.026 0.000 1.109 44 T HN 0.327 nan 8.240 nan 0.000 0.534 45 N N -0.263 118.427 118.700 -0.017 0.000 2.292 45 N HA 0.604 5.344 4.740 -0.000 0.000 0.303 45 N C -1.136 174.357 175.510 -0.027 0.000 1.140 45 N CA -0.825 52.211 53.050 -0.022 0.000 0.788 45 N CB 1.648 40.120 38.487 -0.024 0.000 1.361 45 N HN 0.130 nan 8.380 nan 0.000 0.489 46 c N 1.635 120.213 118.600 -0.037 0.000 2.534 46 c HA 0.423 4.993 4.570 -0.000 0.000 0.385 46 c C -1.848 172.196 174.090 -0.075 0.000 1.264 46 c CA -0.860 55.436 56.329 -0.054 0.000 2.342 46 c CB 0.071 42.540 42.510 -0.068 0.000 2.564 46 c HN 0.582 nan 8.230 nan 0.000 0.603 47 P HA 0.247 nan 4.420 nan 0.000 0.272 47 P C -2.577 174.611 177.300 -0.188 0.000 1.230 47 P CA -0.848 62.177 63.100 -0.124 0.000 0.788 47 P CB -0.249 31.377 31.700 -0.125 0.000 0.949 48 P HA 0.069 nan 4.420 nan 0.000 0.266 48 P C 1.002 178.181 177.300 -0.200 0.000 1.195 48 P CA 1.194 64.219 63.100 -0.126 0.000 0.768 48 P CB 0.061 31.721 31.700 -0.067 0.000 0.838 49 G N 1.165 109.886 108.800 -0.132 0.000 2.253 49 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 49 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 49 G C 0.460 175.259 174.900 -0.169 0.000 0.998 49 G CA 0.504 45.559 45.100 -0.075 0.000 0.621 49 G HN 0.836 nan 8.290 nan 0.000 0.524 50 T N -1.052 113.263 114.554 -0.398 0.000 2.847 50 T HA 0.694 5.044 4.350 -0.000 0.000 0.279 50 T C -0.227 174.389 174.700 -0.140 0.000 0.984 50 T CA -0.382 61.503 62.100 -0.357 0.000 0.988 50 T CB 2.045 70.621 68.868 -0.487 0.000 1.040 50 T HN 0.180 nan 8.240 nan 0.000 0.528 51 K N 1.313 121.664 120.400 -0.081 0.000 2.244 51 K HA 0.476 4.796 4.320 -0.000 0.000 0.260 51 K C -0.886 175.697 176.600 -0.028 0.000 0.951 51 K CA -0.966 55.300 56.287 -0.035 0.000 0.826 51 K CB 1.823 34.321 32.500 -0.004 0.000 1.108 51 K HN 0.608 nan 8.250 nan 0.000 0.433 52 L N 2.541 123.754 121.223 -0.016 0.000 2.313 52 L HA 0.336 4.676 4.340 -0.000 0.000 0.282 52 L C -0.105 176.780 176.870 0.025 0.000 1.092 52 L CA 0.000 54.839 54.840 -0.002 0.000 0.831 52 L CB 0.565 42.621 42.059 -0.006 0.000 1.159 52 L HN 0.776 nan 8.230 nan 0.000 0.442 53 A N 3.250 126.096 122.820 0.044 0.000 2.366 53 A HA 0.475 4.794 4.320 -0.000 0.000 0.249 53 A C 1.097 178.727 177.584 0.077 0.000 1.084 53 A CA 0.309 52.395 52.037 0.081 0.000 0.794 53 A CB 0.170 19.243 19.000 0.122 0.000 1.034 53 A HN 0.943 nan 8.150 nan 0.000 0.491 54 T N -1.514 113.098 114.554 0.097 0.000 3.018 54 T HA 0.479 4.829 4.350 -0.000 0.000 0.246 54 T C 0.778 175.515 174.700 0.061 0.000 1.026 54 T CA 0.700 62.839 62.100 0.066 0.000 1.081 54 T CB -0.253 68.651 68.868 0.060 0.000 0.970 54 T HN 1.234 nan 8.240 nan 0.000 0.475 55 A N 1.537 124.435 122.820 0.130 0.000 2.295 55 A HA 0.827 5.147 4.320 -0.000 0.000 0.318 55 A C 0.315 177.918 177.584 0.032 0.000 1.134 55 A CA -0.180 51.909 52.037 0.087 0.000 0.827 55 A CB 0.904 20.041 19.000 0.228 0.000 1.136 55 A HN 0.994 nan 8.150 nan 0.000 0.493 59 A N 0.429 123.462 122.820 0.355 0.000 2.594 59 A HA 0.885 5.205 4.320 -0.000 0.000 0.296 59 A C -0.618 177.110 177.584 0.240 0.000 1.061 59 A CA 0.139 52.377 52.037 0.335 0.000 0.689 59 A CB 1.610 20.830 19.000 0.368 0.000 1.280 59 A HN 2.243 nan 8.150 nan 0.000 0.406 60 S N 0.586 116.392 115.700 0.177 0.000 2.411 60 S HA 0.501 4.971 4.470 -0.000 0.000 0.294 60 S C -0.326 174.408 174.600 0.224 0.000 1.115 60 S CA -0.324 57.980 58.200 0.174 0.000 1.071 60 S CB -0.787 62.477 63.200 0.107 0.000 0.967 60 S HN 0.857 nan 8.310 nan 0.000 0.488 61 c N 5.607 124.401 118.600 0.324 0.000 2.355 61 c HA 0.429 4.999 4.570 -0.000 0.000 0.332 61 c C -0.263 174.151 174.090 0.540 0.000 1.255 61 c CA -0.992 55.604 56.329 0.446 0.000 1.792 61 c CB -0.260 42.534 42.510 0.475 0.000 2.300 61 c HN 0.892 nan 8.230 nan 0.000 0.515 62 Y N 3.600 124.103 120.300 0.339 0.000 2.359 62 Y HA 0.269 4.819 4.550 -0.000 0.000 0.334 62 Y C 0.377 176.293 175.900 0.027 0.000 1.058 62 Y CA 0.204 58.401 58.100 0.162 0.000 1.244 62 Y CB 0.220 38.747 38.460 0.110 0.000 1.187 62 Y HN 0.734 nan 8.280 nan 0.000 0.510 63 N N 8.898 127.052 118.700 -0.910 0.000 2.462 63 N HA 0.236 4.976 4.740 -0.000 0.000 0.242 63 N C -2.070 172.666 175.510 -1.290 0.000 1.010 63 N CA -2.550 49.613 53.050 -1.478 0.000 0.939 63 N CB 1.374 38.873 38.487 -1.646 0.000 1.127 63 N HN 0.431 nan 8.380 nan 0.000 0.509 64 P HA -0.073 nan 4.420 nan 0.000 0.225 64 P C 0.860 177.928 177.300 -0.386 0.000 1.148 64 P CA 1.006 63.786 63.100 -0.534 0.000 0.779 64 P CB 0.447 32.024 31.700 -0.204 0.000 0.780 65 T N 0.965 115.252 114.554 -0.444 0.000 2.732 65 T HA -0.097 4.252 4.350 -0.000 0.000 0.261 65 T C 1.171 175.732 174.700 -0.232 0.000 1.040 65 T CA 2.032 63.965 62.100 -0.278 0.000 1.145 65 T CB -0.587 68.130 68.868 -0.252 0.000 0.866 65 T HN 0.344 nan 8.240 nan 0.000 0.427 66 D N -0.470 119.758 120.400 -0.287 0.000 2.398 66 D HA 0.262 4.902 4.640 -0.000 0.000 0.210 66 D C 1.347 177.536 176.300 -0.186 0.000 1.094 66 D CA 0.533 54.427 54.000 -0.177 0.000 0.839 66 D CB -0.557 40.181 40.800 -0.103 0.000 0.963 66 D HN 0.400 nan 8.370 nan 0.000 0.506 67 G N 0.143 108.753 108.800 -0.317 0.000 2.168 67 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 67 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 67 G C 0.043 174.854 174.900 -0.149 0.000 0.997 67 G CA 0.268 45.234 45.100 -0.223 0.000 0.708 67 G HN 0.391 nan 8.290 nan 0.000 0.520 68 Q N -0.185 119.455 119.800 -0.266 0.000 2.215 68 Q HA 0.664 5.004 4.340 -0.000 0.000 0.256 68 Q C -0.258 175.581 176.000 -0.269 0.000 0.972 68 Q CA -0.370 55.282 55.803 -0.251 0.000 0.889 68 Q CB 1.833 30.346 28.738 -0.376 0.000 1.281 68 Q HN 0.198 nan 8.270 nan 0.000 0.456 69 S N 1.162 116.725 115.700 -0.229 0.000 2.437 69 S HA 0.585 5.055 4.470 -0.000 0.000 0.305 69 S C -1.087 173.399 174.600 -0.191 0.000 1.109 69 S CA -0.455 57.722 58.200 -0.039 0.000 1.099 69 S CB 0.315 63.563 63.200 0.079 0.000 1.004 69 S HN 0.297 nan 8.310 nan 0.000 0.475 70 Y N 1.258 121.662 120.300 0.175 0.000 2.509 70 Y HA 0.559 5.109 4.550 -0.000 0.000 0.341 70 Y C -0.194 175.802 175.900 0.160 0.000 1.038 70 Y CA -1.170 57.038 58.100 0.180 0.000 1.089 70 Y CB 0.872 39.500 38.460 0.279 0.000 1.241 70 Y HN 0.437 nan 8.280 nan 0.000 0.468 71 L N 4.197 125.567 121.223 0.246 0.000 2.281 71 L HA 0.396 4.735 4.340 -0.000 0.000 0.285 71 L C -1.028 175.885 176.870 0.071 0.000 1.074 71 L CA -0.167 54.761 54.840 0.147 0.000 0.817 71 L CB -0.099 42.021 42.059 0.102 0.000 1.168 71 L HN 0.375 nan 8.230 nan 0.000 0.434 72 I N 4.951 125.508 120.570 -0.023 0.000 2.359 72 I HA 0.419 4.589 4.170 -0.000 0.000 0.294 72 I C 0.306 176.186 176.117 -0.394 0.000 0.987 72 I CA -0.645 60.489 61.300 -0.277 0.000 1.225 72 I CB 1.290 38.989 38.000 -0.501 0.000 1.366 72 I HN 0.677 nan 8.210 nan 0.000 0.466 73 A N 6.888 129.493 122.820 -0.358 0.000 2.280 73 A HA 0.454 4.774 4.320 -0.000 0.000 0.320 73 A C -0.921 176.483 177.584 -0.300 0.000 1.366 73 A CA -0.401 51.477 52.037 -0.264 0.000 0.938 73 A CB -0.310 18.598 19.000 -0.153 0.000 1.157 73 A HN 0.529 nan 8.150 nan 0.000 0.536 74 Y N 2.654 122.938 120.300 -0.026 0.000 2.570 74 Y HA 0.169 4.719 4.550 -0.000 0.000 0.336 74 Y C 0.991 176.924 175.900 0.056 0.000 1.284 74 Y CA 0.224 58.343 58.100 0.031 0.000 1.761 74 Y CB -0.239 38.264 38.460 0.071 0.000 1.724 74 Y HN 0.573 nan 8.280 nan 0.000 0.455 75 R N 1.443 122.016 120.500 0.122 0.000 2.390 75 R HA 0.177 4.517 4.340 -0.000 0.000 0.291 75 R C -0.572 175.826 176.300 0.164 0.000 1.070 75 R CA -0.594 55.583 56.100 0.128 0.000 1.014 75 R CB 0.640 30.972 30.300 0.054 0.000 1.007 75 R HN 0.375 nan 8.270 nan 0.000 0.466 76 D N 1.263 121.781 120.400 0.197 0.000 2.294 76 D HA 0.179 4.819 4.640 -0.000 0.000 0.250 76 D C -0.367 175.952 176.300 0.031 0.000 1.058 76 D CA -0.333 53.752 54.000 0.142 0.000 0.950 76 D CB 1.304 42.242 40.800 0.231 0.000 1.158 76 D HN 0.426 nan 8.370 nan 0.000 0.453 77 c N 1.697 120.258 118.600 -0.064 0.000 2.295 77 c HA 0.564 5.134 4.570 -0.000 0.000 0.331 77 c C 0.468 174.499 174.090 -0.099 0.000 1.280 77 c CA -0.693 55.593 56.329 -0.072 0.000 1.746 77 c CB -0.443 42.026 42.510 -0.068 0.000 2.328 77 c HN 0.561 nan 8.230 nan 0.000 0.521 78 c N 0.887 119.452 118.600 -0.058 0.000 2.871 78 c HA 0.932 5.502 4.570 -0.000 0.000 0.351 78 c C 1.189 175.289 174.090 0.017 0.000 1.338 78 c CA 0.423 56.738 56.329 -0.024 0.000 1.686 78 c CB 0.700 43.206 42.510 -0.008 0.000 2.135 78 c HN 1.234 nan 8.230 nan 0.000 0.476 79 G N -0.405 108.432 108.800 0.063 0.000 2.132 79 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.234 79 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.234 79 G C -0.693 174.345 174.900 0.231 0.000 0.989 79 G CA 0.400 45.565 45.100 0.108 0.000 0.676 79 G HN 0.666 nan 8.290 nan 0.000 0.522 80 Y N -0.629 119.625 120.300 -0.077 0.000 2.588 80 Y HA 0.647 5.197 4.550 -0.000 0.000 0.343 80 Y C 0.175 176.086 175.900 0.019 0.000 1.065 80 Y CA -1.607 56.437 58.100 -0.093 0.000 1.038 80 Y CB 1.435 39.698 38.460 -0.328 0.000 1.297 80 Y HN 0.117 nan 8.280 nan 0.000 0.467 81 N N 0.346 119.130 118.700 0.140 0.000 2.444 81 N HA 0.096 4.836 4.740 -0.000 0.000 0.255 81 N C -0.737 174.932 175.510 0.265 0.000 1.255 81 N CA -0.044 53.091 53.050 0.141 0.000 0.933 81 N CB 1.039 39.563 38.487 0.062 0.000 1.143 81 N HN 0.543 nan 8.380 nan 0.000 0.453 82 V N 2.348 122.378 119.914 0.193 0.000 2.720 82 V HA -0.087 4.033 4.120 -0.000 0.000 0.307 82 V C 1.741 177.894 176.094 0.099 0.000 1.071 82 V CA 1.111 63.506 62.300 0.158 0.000 1.199 82 V CB 0.233 32.164 31.823 0.180 0.000 0.900 82 V HN 0.921 nan 8.190 nan 0.000 0.494 83 S N 4.588 120.220 115.700 -0.113 0.000 2.370 83 S HA -0.008 4.462 4.470 -0.000 0.000 0.226 83 S C 1.700 176.299 174.600 -0.002 0.000 1.033 83 S CA 1.428 59.571 58.200 -0.095 0.000 1.011 83 S CB -0.687 62.287 63.200 -0.376 0.000 0.852 83 S HN 2.616 nan 8.310 nan 0.000 0.457 84 G N 1.032 109.827 108.800 -0.008 0.000 2.179 84 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 84 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 84 G C 0.102 175.001 174.900 -0.000 0.000 0.977 84 G CA 0.250 45.356 45.100 0.010 0.000 0.641 84 G HN 0.700 nan 8.290 nan 0.000 0.533 85 R N -1.197 119.292 120.500 -0.019 0.000 2.589 85 R HA 0.561 4.901 4.340 -0.000 0.000 0.293 85 R C 0.751 177.036 176.300 -0.025 0.000 0.963 85 R CA -0.230 55.861 56.100 -0.016 0.000 0.905 85 R CB 1.294 31.586 30.300 -0.013 0.000 1.144 85 R HN 0.641 nan 8.270 nan 0.000 0.459 86 c N 2.105 120.698 118.600 -0.012 0.000 3.896 86 c HA -0.072 4.498 4.570 -0.000 0.000 0.300 86 c C -1.830 172.249 174.090 -0.018 0.000 1.322 86 c CA -0.725 55.597 56.329 -0.011 0.000 2.130 86 c CB -2.312 40.186 42.510 -0.020 0.000 1.363 86 c HN 0.647 nan 8.230 nan 0.000 0.642 87 P HA 0.528 nan 4.420 nan 0.000 0.279 87 P C -0.180 177.114 177.300 -0.011 0.000 1.239 87 P CA 0.179 63.272 63.100 -0.011 0.000 0.789 87 P CB 1.074 32.770 31.700 -0.007 0.000 0.933 88 c N 2.876 121.458 118.600 -0.030 0.000 3.170 88 c HA 0.629 5.199 4.570 -0.000 0.000 0.319 88 c C -0.844 173.209 174.090 -0.062 0.000 1.260 88 c CA -0.387 55.928 56.329 -0.023 0.000 1.374 88 c CB 1.642 44.140 42.510 -0.019 0.000 1.739 88 c HN 0.587 nan 8.230 nan 0.000 0.479 89 L N 3.938 125.126 121.223 -0.060 0.000 2.555 89 L HA 0.572 4.912 4.340 -0.000 0.000 0.264 89 L C -1.410 175.380 176.870 -0.132 0.000 0.972 89 L CA 0.087 54.864 54.840 -0.106 0.000 0.876 89 L CB 0.654 42.660 42.059 -0.089 0.000 1.216 89 L HN 0.735 nan 8.230 nan 0.000 0.415 90 N N 2.088 120.656 118.700 -0.220 0.000 2.292 90 N HA 0.722 5.462 4.740 -0.000 0.000 0.303 90 N C -0.432 174.886 175.510 -0.320 0.000 1.140 90 N CA -0.071 52.766 53.050 -0.353 0.000 0.788 90 N CB 2.283 40.403 38.487 -0.612 0.000 1.361 90 N HN 0.554 nan 8.380 nan 0.000 0.489 91 T N -2.553 111.819 114.554 -0.303 0.000 3.748 91 T HA 0.190 4.540 4.350 -0.000 0.000 0.281 91 T C -0.461 174.133 174.700 -0.178 0.000 0.977 91 T CA -0.620 61.358 62.100 -0.204 0.000 1.056 91 T CB -0.023 68.766 68.868 -0.133 0.000 1.138 91 T HN 0.140 nan 8.240 nan 0.000 0.498 92 E N 1.707 121.769 120.200 -0.231 0.000 2.292 92 E HA 0.380 4.730 4.350 -0.000 0.000 0.265 92 E C 1.440 177.985 176.600 -0.092 0.000 1.093 92 E CA 0.894 57.211 56.400 -0.139 0.000 0.922 92 E CB 0.508 30.131 29.700 -0.130 0.000 1.001 92 E HN 0.824 nan 8.360 nan 0.000 0.444 93 G N 3.339 112.083 108.800 -0.094 0.000 2.168 93 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 93 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 93 G C 0.336 175.148 174.900 -0.147 0.000 0.977 93 G CA 0.372 45.386 45.100 -0.143 0.000 0.659 93 G HN 0.513 nan 8.290 nan 0.000 0.533 94 E N 0.241 120.391 120.200 -0.082 0.000 2.324 94 E HA 0.386 4.736 4.350 -0.000 0.000 0.271 94 E C 0.020 176.600 176.600 -0.033 0.000 1.028 94 E CA -0.228 56.155 56.400 -0.028 0.000 0.890 94 E CB 0.378 30.053 29.700 -0.043 0.000 1.004 94 E HN 0.170 nan 8.360 nan 0.000 0.431 95 L N 6.060 127.289 121.223 0.010 0.000 2.332 95 L HA 0.467 4.807 4.340 -0.000 0.000 0.269 95 L C -2.049 174.770 176.870 -0.085 0.000 1.016 95 L CA -2.279 52.534 54.840 -0.045 0.000 0.809 95 L CB 0.711 42.758 42.059 -0.020 0.000 1.280 95 L HN 0.472 nan 8.230 nan 0.000 0.447 96 P HA -0.006 nan 4.420 nan 0.000 0.271 96 P C 0.945 178.116 177.300 -0.214 0.000 1.244 96 P CA -0.171 62.805 63.100 -0.206 0.000 0.793 96 P CB 0.524 32.071 31.700 -0.255 0.000 0.984 97 V N 1.462 121.344 119.914 -0.053 0.000 2.688 97 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 97 V C 1.486 177.613 176.094 0.054 0.000 1.084 97 V CA 1.806 64.118 62.300 0.019 0.000 1.103 97 V CB -1.509 30.347 31.823 0.055 0.000 0.688 97 V HN 0.575 nan 8.190 nan 0.000 0.480 98 Y N -0.539 119.798 120.300 0.061 0.000 2.578 98 Y HA 0.342 4.892 4.550 -0.000 0.000 0.297 98 Y C 1.268 177.213 175.900 0.074 0.000 1.176 98 Y CA -0.207 57.927 58.100 0.057 0.000 1.315 98 Y CB -0.172 38.313 38.460 0.042 0.000 1.031 98 Y HN 0.046 nan 8.280 nan 0.000 0.524 99 R N 1.833 122.239 120.500 -0.156 0.000 2.738 99 R HA 0.219 4.559 4.340 -0.000 0.000 0.280 99 R C -2.228 174.088 176.300 0.027 0.000 1.456 99 R CA -1.961 54.109 56.100 -0.049 0.000 1.612 99 R CB 0.220 30.462 30.300 -0.096 0.000 1.286 99 R HN 0.204 nan 8.270 nan 0.000 0.660 100 P HA -0.241 nan 4.420 nan 0.000 0.217 100 P C 0.985 178.391 177.300 0.176 0.000 1.148 100 P CA 1.341 64.566 63.100 0.208 0.000 0.834 100 P CB 0.337 32.191 31.700 0.256 0.000 0.783 101 E N -0.163 119.985 120.200 -0.087 0.000 2.209 101 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 101 E C 0.799 177.102 176.600 -0.495 0.000 0.993 101 E CA 1.187 57.348 56.400 -0.399 0.000 0.819 101 E CB -0.906 28.415 29.700 -0.633 0.000 0.745 101 E HN 0.312 nan 8.360 nan 0.000 0.477 102 F N 0.638 120.616 119.950 0.046 0.000 2.724 102 F HA 0.445 4.972 4.527 -0.000 0.000 0.310 102 F C 0.627 176.472 175.800 0.074 0.000 1.107 102 F CA -0.540 57.486 58.000 0.043 0.000 1.218 102 F CB 0.679 39.682 39.000 0.005 0.000 1.042 102 F HN -0.019 nan 8.300 nan 0.000 0.540 103 A N 1.158 124.148 122.820 0.282 0.000 2.301 103 A HA 0.386 4.706 4.320 -0.000 0.000 0.298 103 A C 0.817 178.582 177.584 0.302 0.000 1.185 103 A CA -0.430 51.743 52.037 0.227 0.000 0.830 103 A CB -0.037 19.065 19.000 0.169 0.000 1.112 103 A HN 0.560 nan 8.150 nan 0.000 0.508 104 N N 0.972 119.758 118.700 0.143 0.000 2.204 104 N HA 0.010 4.750 4.740 -0.000 0.000 0.219 104 N C -0.794 174.700 175.510 -0.028 0.000 1.151 104 N CA -0.312 52.804 53.050 0.110 0.000 0.867 104 N CB 0.496 38.984 38.487 0.002 0.000 1.043 104 N HN 0.530 nan 8.380 nan 0.000 0.516 105 D N 0.917 121.277 120.400 -0.067 0.000 2.333 105 D HA 0.154 4.794 4.640 -0.000 0.000 0.208 105 D C 0.697 176.870 176.300 -0.212 0.000 0.984 105 D CA 0.114 54.035 54.000 -0.132 0.000 0.873 105 D CB 0.826 41.565 40.800 -0.101 0.000 0.935 105 D HN 0.387 nan 8.370 nan 0.000 0.521 106 I N 2.035 122.429 120.570 -0.293 0.000 2.588 106 I HA -0.058 4.112 4.170 -0.000 0.000 0.283 106 I C 0.536 176.264 176.117 -0.649 0.000 1.119 106 I CA -0.286 60.681 61.300 -0.553 0.000 1.419 106 I CB 1.023 38.454 38.000 -0.949 0.000 1.394 106 I HN -0.240 nan 8.210 nan 0.000 0.562 107 I N 6.178 126.441 120.570 -0.512 0.000 2.347 107 I HA -0.032 4.138 4.170 -0.000 0.000 0.294 107 I C -0.234 175.623 176.117 -0.433 0.000 1.090 107 I CA -0.108 60.988 61.300 -0.339 0.000 1.314 107 I CB -0.417 37.448 38.000 -0.225 0.000 1.423 107 I HN 0.592 nan 8.210 nan 0.000 0.503 108 W N 5.846 127.137 121.300 -0.014 0.000 1.518 108 W HA 0.189 4.849 4.660 -0.000 0.000 0.426 108 W C 0.800 177.292 176.519 -0.044 0.000 0.675 108 W CA -0.557 56.792 57.345 0.008 0.000 1.936 108 W CB 0.466 29.991 29.460 0.109 0.000 1.749 108 W HN 0.557 nan 8.180 nan 0.000 0.247 109 c N 0.659 119.209 118.600 -0.083 0.000 3.038 109 c HA 0.199 4.769 4.570 -0.000 0.000 0.279 109 c C 0.814 174.867 174.090 -0.062 0.000 1.276 109 c CA -0.675 55.610 56.329 -0.073 0.000 1.697 109 c CB -1.410 41.023 42.510 -0.130 0.000 2.032 109 c HN 0.214 nan 8.230 nan 0.000 0.636 110 F N 1.378 121.440 119.950 0.186 0.000 2.607 110 F HA 0.387 4.914 4.527 -0.000 0.000 0.374 110 F C 1.602 177.470 175.800 0.113 0.000 1.104 110 F CA 1.878 59.965 58.000 0.146 0.000 1.296 110 F CB -0.191 38.924 39.000 0.191 0.000 1.085 110 F HN 0.412 nan 8.300 nan 0.000 0.584 111 G N 0.960 109.915 108.800 0.259 0.000 2.217 111 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.246 111 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.246 111 G C 0.308 175.268 174.900 0.100 0.000 0.990 111 G CA -0.245 44.948 45.100 0.155 0.000 0.627 111 G HN 1.094 nan 8.290 nan 0.000 0.522 112 A N 0.434 123.307 122.820 0.089 0.000 2.445 112 A HA 0.551 4.871 4.320 -0.000 0.000 0.242 112 A C 0.644 178.255 177.584 0.044 0.000 1.075 112 A CA 0.832 52.900 52.037 0.052 0.000 0.777 112 A CB 0.273 19.293 19.000 0.034 0.000 1.013 112 A HN 0.781 nan 8.150 nan 0.000 0.493 113 E N 0.744 120.963 120.200 0.031 0.000 2.436 113 E HA 0.060 4.410 4.350 -0.000 0.000 0.262 113 E C -0.501 176.115 176.600 0.026 0.000 1.063 113 E CA 0.398 56.814 56.400 0.026 0.000 0.944 113 E CB 0.161 29.871 29.700 0.017 0.000 0.950 113 E HN 0.662 nan 8.360 nan 0.000 0.444 114 D N 2.532 122.948 120.400 0.026 0.000 3.012 114 D HA -0.209 4.431 4.640 -0.000 0.000 0.222 114 D C -0.582 175.734 176.300 0.027 0.000 1.167 114 D CA 1.336 55.350 54.000 0.024 0.000 0.854 114 D CB -1.141 39.671 40.800 0.020 0.000 1.107 114 D HN 0.708 nan 8.370 nan 0.000 0.421 115 D N -2.437 117.984 120.400 0.036 0.000 2.811 115 D HA -0.208 4.432 4.640 -0.000 0.000 0.231 115 D C 0.444 176.759 176.300 0.025 0.000 1.157 115 D CA 1.308 55.333 54.000 0.041 0.000 0.716 115 D CB -1.456 39.370 40.800 0.042 0.000 1.077 115 D HN 0.694 nan 8.370 nan 0.000 0.428 116 A N 0.119 122.952 122.820 0.020 0.000 2.524 116 A HA 0.261 4.581 4.320 -0.000 0.000 0.250 116 A C 1.334 178.912 177.584 -0.011 0.000 1.078 116 A CA 0.451 52.495 52.037 0.012 0.000 0.761 116 A CB 0.344 19.355 19.000 0.019 0.000 1.012 116 A HN 0.186 nan 8.150 nan 0.000 0.500 117 M N 1.890 121.478 119.600 -0.020 0.000 2.289 117 M HA 0.073 4.553 4.480 -0.000 0.000 0.335 117 M C 0.693 176.976 176.300 -0.030 0.000 0.961 117 M CA 0.356 55.619 55.300 -0.063 0.000 1.018 117 M CB -0.499 32.050 32.600 -0.084 0.000 1.678 117 M HN 0.815 nan 8.290 nan 0.000 0.589 118 T N -1.092 113.470 114.554 0.012 0.000 2.910 118 T HA 0.338 4.688 4.350 -0.000 0.000 0.293 118 T C -0.594 174.161 174.700 0.091 0.000 1.015 118 T CA -0.359 61.773 62.100 0.053 0.000 1.094 118 T CB 1.441 70.342 68.868 0.056 0.000 0.968 118 T HN 0.184 nan 8.240 nan 0.000 0.521 119 Y N 1.765 122.078 120.300 0.021 0.000 2.327 119 Y HA 0.345 4.895 4.550 -0.000 0.000 0.336 119 Y C 0.930 176.895 175.900 0.108 0.000 1.035 119 Y CA -0.376 57.747 58.100 0.038 0.000 1.165 119 Y CB 0.935 39.389 38.460 -0.011 0.000 1.181 119 Y HN 0.996 nan 8.280 nan 0.000 0.494 120 H N 4.090 122.705 119.070 -0.759 0.000 2.373 120 H HA 0.283 4.839 4.556 -0.000 0.000 0.290 120 H C -0.150 174.763 175.328 -0.691 0.000 0.989 120 H CA 0.920 56.680 56.048 -0.481 0.000 1.250 120 H CB 0.445 30.054 29.762 -0.254 0.000 1.477 120 H HN 0.711 nan 8.280 nan 0.000 0.551 121 c N -1.637 116.385 118.600 -0.963 0.000 3.284 121 c HA 0.748 5.318 4.570 -0.000 0.000 0.348 121 c C -0.917 173.004 174.090 -0.281 0.000 1.448 121 c CA -0.562 55.422 56.329 -0.576 0.000 1.223 121 c CB 1.408 43.684 42.510 -0.389 0.000 1.588 121 c HN 0.408 nan 8.230 nan 0.000 0.451 122 T N 1.605 116.160 114.554 0.001 0.000 2.876 122 T HA 0.690 5.040 4.350 -0.000 0.000 0.289 122 T C -0.216 174.540 174.700 0.094 0.000 1.014 122 T CA -0.280 61.894 62.100 0.124 0.000 0.986 122 T CB 1.218 70.240 68.868 0.258 0.000 1.021 122 T HN 0.957 nan 8.240 nan 0.000 0.458 123 I N -0.801 119.833 120.570 0.106 0.000 2.793 123 I HA 0.765 4.935 4.170 -0.000 0.000 0.313 123 I C -0.085 176.092 176.117 0.100 0.000 0.998 123 I CA -0.732 60.614 61.300 0.078 0.000 1.140 123 I CB 1.838 39.855 38.000 0.028 0.000 1.327 123 I HN 0.412 nan 8.210 nan 0.000 0.491 124 S N 3.571 119.311 115.700 0.067 0.000 2.143 124 S HA 0.366 4.836 4.470 -0.000 0.000 0.188 124 S C -2.411 172.102 174.600 -0.145 0.000 1.431 124 S CA -0.909 57.268 58.200 -0.038 0.000 1.253 124 S CB -0.134 63.160 63.200 0.157 0.000 1.137 124 S HN 0.573 nan 8.310 nan 0.000 0.457 125 P HA 0.372 nan 4.420 nan 0.000 0.282 125 P C -0.498 176.713 177.300 -0.148 0.000 1.249 125 P CA -0.485 62.542 63.100 -0.123 0.000 0.806 125 P CB 1.030 32.681 31.700 -0.081 0.000 0.984 126 I N 2.571 123.081 120.570 -0.099 0.000 2.395 126 I HA 0.043 4.213 4.170 -0.000 0.000 0.289 126 I C 1.582 177.696 176.117 -0.004 0.000 1.023 126 I CA -0.317 60.959 61.300 -0.040 0.000 1.350 126 I CB 1.463 39.456 38.000 -0.012 0.000 1.409 126 I HN 0.194 nan 8.210 nan 0.000 0.507 127 V N 2.289 122.212 119.914 0.015 0.000 3.528 127 V HA 0.683 4.803 4.120 -0.000 0.000 0.294 127 V C 0.521 176.645 176.094 0.050 0.000 1.404 127 V CA 0.326 62.634 62.300 0.014 0.000 1.065 127 V CB -0.235 31.577 31.823 -0.019 0.000 0.904 127 V HN 0.937 nan 8.190 nan 0.000 0.435 128 G N -0.331 108.533 108.800 0.106 0.000 2.336 128 G HA2 0.253 4.213 3.960 -0.000 0.000 0.300 128 G HA3 0.253 4.213 3.960 -0.000 0.000 0.300 128 G C -1.555 173.437 174.900 0.154 0.000 1.375 128 G CA -0.977 44.192 45.100 0.116 0.000 0.885 128 G HN 0.145 nan 8.290 nan 0.000 0.599 129 K N -0.093 120.347 120.400 0.067 0.000 2.185 129 K HA 0.678 4.998 4.320 -0.000 0.000 0.271 129 K C 0.624 177.203 176.600 -0.035 0.000 1.013 129 K CA 0.299 56.545 56.287 -0.069 0.000 0.943 129 K CB 1.527 33.948 32.500 -0.132 0.000 0.998 129 K HN 0.788 nan 8.250 nan 0.000 0.468 130 A N 1.788 124.571 122.820 -0.062 0.000 3.791 130 A HA 0.580 4.900 4.320 -0.000 0.000 0.159 130 A C -0.346 177.224 177.584 -0.023 0.000 1.359 130 A CA -0.335 51.701 52.037 -0.001 0.000 0.899 130 A CB 0.554 19.586 19.000 0.054 0.000 1.642 130 A HN 0.637 nan 8.150 nan 0.000 0.612 131 S N 0.000 115.702 115.700 0.003 0.000 2.498 131 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 131 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 131 S CB 0.000 63.202 63.200 0.004 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517