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_N 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 3.932 124.353 120.400 0.036 0.000 2.358 8 D HA 0.249 4.889 4.640 0.000 0.000 0.258 8 D C -0.506 175.827 176.300 0.054 0.000 1.223 8 D CA -1.891 52.133 54.000 0.039 0.000 0.886 8 D CB 1.344 42.164 40.800 0.033 0.000 1.120 8 D HN 0.324 nan 8.370 nan 0.000 0.482 9 P HA -0.084 nan 4.420 nan 0.000 0.222 9 P C 0.880 178.221 177.300 0.068 0.000 1.147 9 P CA 0.632 63.772 63.100 0.067 0.000 0.790 9 P CB 0.447 32.177 31.700 0.050 0.000 0.780 10 R N -0.354 120.177 120.500 0.052 0.000 2.276 10 R HA 0.271 4.611 4.340 0.000 0.000 0.196 10 R C 1.218 177.551 176.300 0.055 0.000 0.961 10 R CA -0.017 56.110 56.100 0.046 0.000 1.024 10 R CB -0.124 30.195 30.300 0.032 0.000 0.940 10 R HN 0.147 nan 8.270 nan 0.000 0.480 11 A N 1.769 124.627 122.820 0.063 0.000 2.366 11 A HA 0.090 4.410 4.320 0.000 0.000 0.249 11 A C -0.119 177.523 177.584 0.096 0.000 1.084 11 A CA -0.348 51.727 52.037 0.064 0.000 0.794 11 A CB 0.258 19.290 19.000 0.052 0.000 1.034 11 A HN 0.142 nan 8.150 nan 0.000 0.491 12 K N 0.659 121.110 120.400 0.085 0.000 2.511 12 K HA -0.057 4.263 4.320 0.000 0.000 0.280 12 K C -0.575 176.133 176.600 0.180 0.000 1.008 12 K CA 0.093 56.451 56.287 0.119 0.000 1.050 12 K CB 0.230 32.776 32.500 0.076 0.000 0.889 12 K HN 0.632 nan 8.250 nan 0.000 0.484 13 W N 5.010 126.328 121.300 0.029 0.000 2.251 13 W HA 0.169 4.829 4.660 0.000 0.000 0.327 13 W C -1.028 175.526 176.519 0.057 0.000 1.361 13 W CA -0.193 57.181 57.345 0.047 0.000 1.234 13 W CB 0.579 30.072 29.460 0.056 0.000 1.212 13 W HN 0.163 nan 8.180 nan 0.000 0.557 14 V N 9.776 129.451 119.914 -0.399 0.000 2.350 14 V HA 0.290 4.410 4.120 0.000 0.000 0.285 14 V C -1.566 174.087 176.094 -0.734 0.000 1.014 14 V CA -1.893 60.177 62.300 -0.383 0.000 0.831 14 V CB 1.086 32.791 31.823 -0.197 0.000 1.000 14 V HN 0.462 nan 8.190 nan 0.000 0.433 15 P HA 0.406 nan 4.420 nan 0.000 0.274 15 P C -1.289 175.873 177.300 -0.230 0.000 1.231 15 P CA -0.374 62.360 63.100 -0.610 0.000 0.790 15 P CB 1.355 32.929 31.700 -0.209 0.000 0.951 16 Q N -0.080 119.652 119.800 -0.112 0.000 2.495 16 Q HA 0.578 4.918 4.340 0.000 0.000 0.287 16 Q C -1.243 174.849 176.000 0.154 0.000 1.078 16 Q CA -0.601 55.207 55.803 0.009 0.000 0.793 16 Q CB 1.025 29.776 28.738 0.020 0.000 1.459 16 Q HN 0.189 nan 8.270 nan 0.000 0.422 17 D N -0.264 120.240 120.400 0.174 0.000 2.957 17 D HA 0.260 4.900 4.640 0.000 0.000 0.352 17 D C -0.773 175.696 176.300 0.281 0.000 1.352 17 D CA -0.104 54.092 54.000 0.327 0.000 0.831 17 D CB -0.131 40.756 40.800 0.145 0.000 1.147 17 D HN 0.677 nan 8.370 nan 0.000 0.467 18 N N -0.971 117.874 118.700 0.243 0.000 2.082 18 N HA 0.159 4.899 4.740 0.000 0.000 0.228 18 N C -0.803 174.752 175.510 0.075 0.000 1.341 18 N CA -0.419 52.710 53.050 0.131 0.000 0.873 18 N CB 0.783 39.316 38.487 0.078 0.000 1.137 18 N HN -0.047 nan 8.380 nan 0.000 0.505 19 D N 0.741 121.189 120.400 0.079 0.000 2.470 19 D HA 0.134 4.774 4.640 0.000 0.000 0.233 19 D C 0.492 176.698 176.300 -0.157 0.000 1.372 19 D CA -0.586 53.399 54.000 -0.025 0.000 0.994 19 D CB 1.189 42.006 40.800 0.028 0.000 1.377 19 D HN 0.185 nan 8.370 nan 0.000 0.586 20 I N 0.398 120.715 120.570 -0.422 0.000 3.111 20 I HA 0.022 4.192 4.170 0.000 0.000 0.272 20 I C 1.034 177.098 176.117 -0.089 0.000 1.268 20 I CA 0.565 61.463 61.300 -0.671 0.000 1.467 20 I CB 0.108 37.678 38.000 -0.716 0.000 1.087 20 I HN 0.198 nan 8.210 nan 0.000 0.467 21 Q N 1.682 121.462 119.800 -0.034 0.000 2.360 21 Q HA 0.366 4.706 4.340 0.000 0.000 0.202 21 Q C 0.656 176.704 176.000 0.081 0.000 0.915 21 Q CA 0.048 55.869 55.803 0.030 0.000 0.943 21 Q CB 0.510 29.248 28.738 -0.001 0.000 1.064 21 Q HN 0.682 nan 8.270 nan 0.000 0.511 22 A N -0.402 122.498 122.820 0.133 0.000 2.303 22 A HA 0.189 4.509 4.320 0.000 0.000 0.317 22 A C 0.751 178.509 177.584 0.290 0.000 1.149 22 A CA -0.636 51.500 52.037 0.166 0.000 0.822 22 A CB 0.833 19.917 19.000 0.139 0.000 1.131 22 A HN 0.374 nan 8.150 nan 0.000 0.493 23 c N 0.695 119.446 118.600 0.253 0.000 2.449 23 c HA -0.038 4.532 4.570 0.000 0.000 0.283 23 c C 1.397 175.809 174.090 0.537 0.000 1.453 23 c CA 1.092 57.624 56.329 0.339 0.000 1.779 23 c CB -1.350 41.303 42.510 0.239 0.000 1.779 23 c HN 0.898 nan 8.230 nan 0.000 0.546 24 D N -1.384 119.248 120.400 0.387 0.000 2.342 24 D HA -0.013 4.627 4.640 0.000 0.000 0.221 24 D C 0.260 176.659 176.300 0.165 0.000 1.101 24 D CA -0.445 53.684 54.000 0.213 0.000 0.837 24 D CB -0.716 39.998 40.800 -0.143 0.000 0.938 24 D HN 0.482 nan 8.370 nan 0.000 0.508 25 Y N 2.583 123.019 120.300 0.226 0.000 2.526 25 Y HA 0.041 4.591 4.550 0.000 0.000 0.330 25 Y C 1.757 177.741 175.900 0.141 0.000 1.156 25 Y CA -1.124 57.016 58.100 0.066 0.000 1.419 25 Y CB 0.543 38.930 38.460 -0.123 0.000 1.250 25 Y HN 0.161 nan 8.280 nan 0.000 0.540 26 W N 6.160 127.137 121.300 -0.537 0.000 2.325 26 W HA -0.235 4.425 4.660 0.000 0.000 0.299 26 W C 0.727 177.166 176.519 -0.134 0.000 1.215 26 W CA 1.734 58.937 57.345 -0.237 0.000 1.244 26 W CB -0.491 28.778 29.460 -0.317 0.000 1.140 26 W HN 0.621 nan 8.180 nan 0.000 0.523 27 R N -0.107 119.511 120.500 -1.470 0.000 2.280 27 R HA -0.074 4.266 4.340 0.000 0.000 0.207 27 R C 1.070 177.286 176.300 -0.141 0.000 1.043 27 R CA 0.843 56.328 56.100 -1.025 0.000 1.006 27 R CB -0.472 29.142 30.300 -1.143 0.000 0.885 27 R HN 0.272 nan 8.270 nan 0.000 0.467 28 H N -0.298 118.852 119.070 0.132 0.000 2.567 28 H HA 0.040 4.597 4.556 0.000 0.000 0.294 28 H C 1.828 177.152 175.328 -0.007 0.000 1.050 28 H CA -0.577 55.605 56.048 0.224 0.000 1.168 28 H CB -0.519 29.400 29.762 0.261 0.000 1.422 28 H HN 0.320 nan 8.280 nan 0.000 0.562 29 c N -1.063 117.550 118.600 0.022 0.000 2.409 29 c HA 0.036 4.606 4.570 0.000 0.000 0.288 29 c C 1.672 175.496 174.090 -0.443 0.000 1.395 29 c CA 0.708 56.695 56.329 -0.570 0.000 1.792 29 c CB -0.596 41.801 42.510 -0.189 0.000 1.847 29 c HN 0.410 nan 8.230 nan 0.000 0.534 30 S N -0.698 114.850 115.700 -0.252 0.000 2.941 30 S HA 0.419 4.889 4.470 0.000 0.000 0.248 30 S C -0.213 173.895 174.600 -0.822 0.000 0.962 30 S CA -0.528 57.431 58.200 -0.401 0.000 1.092 30 S CB -0.457 62.649 63.200 -0.157 0.000 1.113 30 S HN 0.612 nan 8.310 nan 0.000 0.512 31 I N 1.781 121.933 120.570 -0.698 0.000 2.581 31 I HA 0.429 4.599 4.170 0.000 0.000 0.288 31 I C -0.821 175.090 176.117 -0.343 0.000 1.047 31 I CA -0.042 60.877 61.300 -0.635 0.000 1.374 31 I CB 0.920 38.773 38.000 -0.246 0.000 1.423 31 I HN 0.183 nan 8.210 nan 0.000 0.549 32 D N 4.760 125.007 120.400 -0.255 0.000 2.575 32 D HA 0.627 5.267 4.640 0.000 0.000 0.250 32 D C -0.190 175.995 176.300 -0.192 0.000 1.279 32 D CA 0.600 54.480 54.000 -0.200 0.000 0.925 32 D CB 1.371 42.051 40.800 -0.200 0.000 1.261 32 D HN 0.865 nan 8.370 nan 0.000 0.567 33 G N 3.777 112.488 108.800 -0.149 0.000 2.246 33 G HA2 -0.066 3.894 3.960 0.000 0.000 0.196 33 G HA3 -0.066 3.894 3.960 0.000 0.000 0.196 33 G C -1.097 173.833 174.900 0.049 0.000 1.180 33 G CA -0.678 44.371 45.100 -0.086 0.000 1.291 33 G HN 0.563 nan 8.290 nan 0.000 0.508 34 N N 0.059 118.858 118.700 0.165 0.000 2.225 34 N HA 0.526 5.266 4.740 0.000 0.000 0.298 34 N C -0.852 174.635 175.510 -0.039 0.000 1.076 34 N CA -0.628 52.437 53.050 0.024 0.000 0.792 34 N CB 2.479 40.956 38.487 -0.016 0.000 1.498 34 N HN 0.440 nan 8.380 nan 0.000 0.474 35 I N 1.491 122.004 120.570 -0.094 0.000 2.436 35 I HA 0.022 4.192 4.170 0.000 0.000 0.289 35 I C 1.557 177.624 176.117 -0.083 0.000 1.083 35 I CA -0.388 60.840 61.300 -0.119 0.000 1.372 35 I CB 0.343 38.258 38.000 -0.142 0.000 1.408 35 I HN 0.605 nan 8.210 nan 0.000 0.516 36 c N 3.807 122.369 118.600 -0.064 0.000 2.403 36 c HA -0.192 4.378 4.570 0.000 0.000 0.282 36 c C 2.297 176.365 174.090 -0.036 0.000 1.297 36 c CA 1.161 57.455 56.329 -0.058 0.000 1.785 36 c CB -1.049 41.443 42.510 -0.030 0.000 1.963 36 c HN 0.888 nan 8.230 nan 0.000 0.507 37 D N -0.581 119.803 120.400 -0.027 0.000 2.309 37 D HA -0.106 4.535 4.640 0.000 0.000 0.212 37 D C 1.584 177.870 176.300 -0.023 0.000 0.968 37 D CA 0.941 54.927 54.000 -0.024 0.000 0.882 37 D CB -0.127 40.656 40.800 -0.028 0.000 0.918 37 D HN 0.503 nan 8.370 nan 0.000 0.503 38 c N -0.189 118.394 118.600 -0.029 0.000 2.626 38 c HA 0.234 4.804 4.570 0.000 0.000 0.266 38 c C 1.515 175.598 174.090 -0.012 0.000 1.317 38 c CA 0.444 56.760 56.329 -0.022 0.000 1.716 38 c CB -1.245 41.248 42.510 -0.028 0.000 1.819 38 c HN 0.403 nan 8.230 nan 0.000 0.578 39 S N -1.160 114.538 115.700 -0.003 0.000 2.941 39 S HA 0.488 4.958 4.470 0.000 0.000 0.251 39 S C 0.890 175.520 174.600 0.050 0.000 1.029 39 S CA 0.594 58.822 58.200 0.047 0.000 1.062 39 S CB 0.086 63.345 63.200 0.097 0.000 0.977 39 S HN 0.837 nan 8.310 nan 0.000 0.552 40 G N -0.131 108.677 108.800 0.013 0.000 2.179 40 G HA2 -0.055 3.905 3.960 0.000 0.000 0.220 40 G HA3 -0.055 3.905 3.960 0.000 0.000 0.220 40 G C 0.551 175.439 174.900 -0.020 0.000 0.990 40 G CA -0.116 44.982 45.100 -0.004 0.000 0.646 40 G HN 1.077 nan 8.290 nan 0.000 0.517 41 G N -0.241 108.548 108.800 -0.018 0.000 2.773 41 G HA2 0.880 4.840 3.960 0.000 0.000 0.186 41 G HA3 0.880 4.840 3.960 0.000 0.000 0.186 41 G C 0.400 175.287 174.900 -0.023 0.000 1.411 41 G CA 0.918 46.003 45.100 -0.026 0.000 1.054 41 G HN 1.737 nan 8.290 nan 0.000 0.579 42 S N -2.222 113.465 115.700 -0.021 0.000 2.819 42 S HA 0.384 4.854 4.470 0.000 0.000 0.299 42 S C 0.891 175.482 174.600 -0.015 0.000 1.192 42 S CA -0.084 58.103 58.200 -0.022 0.000 0.847 42 S CB 1.007 64.193 63.200 -0.024 0.000 1.224 42 S HN 0.772 nan 8.310 nan 0.000 0.537 43 L N 1.373 122.583 121.223 -0.022 0.000 2.079 43 L HA 0.047 4.387 4.340 0.000 0.000 0.210 43 L C 2.060 178.936 176.870 0.010 0.000 1.081 43 L CA 2.938 57.776 54.840 -0.004 0.000 0.752 43 L CB -0.893 41.142 42.059 -0.040 0.000 0.896 43 L HN 1.086 nan 8.230 nan 0.000 0.433 44 T N -4.726 109.823 114.554 -0.009 0.000 3.091 44 T HA 0.317 4.667 4.350 0.000 0.000 0.277 44 T C 0.351 175.043 174.700 -0.013 0.000 0.996 44 T CA -0.432 61.660 62.100 -0.012 0.000 0.897 44 T CB -0.584 68.270 68.868 -0.023 0.000 1.109 44 T HN 0.319 nan 8.240 nan 0.000 0.534 45 N N -0.243 118.449 118.700 -0.014 0.000 2.292 45 N HA 0.612 5.352 4.740 0.000 0.000 0.303 45 N C -1.113 174.382 175.510 -0.025 0.000 1.140 45 N CA -0.826 52.213 53.050 -0.020 0.000 0.788 45 N CB 1.629 40.102 38.487 -0.022 0.000 1.361 45 N HN 0.134 nan 8.380 nan 0.000 0.489 46 c N 1.567 120.146 118.600 -0.035 0.000 2.534 46 c HA 0.435 5.005 4.570 0.000 0.000 0.385 46 c C -1.852 172.193 174.090 -0.075 0.000 1.264 46 c CA -0.875 55.422 56.329 -0.053 0.000 2.342 46 c CB 0.143 42.612 42.510 -0.068 0.000 2.564 46 c HN 0.582 nan 8.230 nan 0.000 0.603 47 P HA 0.252 nan 4.420 nan 0.000 0.272 47 P C -2.580 174.607 177.300 -0.189 0.000 1.230 47 P CA -0.820 62.204 63.100 -0.127 0.000 0.788 47 P CB -0.219 31.402 31.700 -0.131 0.000 0.949 48 P HA 0.083 nan 4.420 nan 0.000 0.266 48 P C 0.973 178.151 177.300 -0.203 0.000 1.195 48 P CA 1.117 64.141 63.100 -0.127 0.000 0.768 48 P CB 0.090 31.750 31.700 -0.067 0.000 0.838 49 G N 1.155 109.873 108.800 -0.138 0.000 2.253 49 G HA2 -0.237 3.723 3.960 0.000 0.000 0.251 49 G HA3 -0.237 3.723 3.960 0.000 0.000 0.251 49 G C 0.449 175.238 174.900 -0.185 0.000 0.998 49 G CA 0.492 45.541 45.100 -0.086 0.000 0.621 49 G HN 0.838 nan 8.290 nan 0.000 0.524 50 T N -1.050 113.257 114.554 -0.411 0.000 2.881 50 T HA 0.694 5.044 4.350 0.000 0.000 0.278 50 T C -0.227 174.384 174.700 -0.147 0.000 0.982 50 T CA -0.418 61.458 62.100 -0.373 0.000 0.989 50 T CB 2.064 70.631 68.868 -0.502 0.000 1.058 50 T HN 0.173 nan 8.240 nan 0.000 0.529 51 K N 1.423 121.772 120.400 -0.084 0.000 2.244 51 K HA 0.468 4.788 4.320 0.000 0.000 0.260 51 K C -0.825 175.759 176.600 -0.026 0.000 0.951 51 K CA -0.977 55.289 56.287 -0.035 0.000 0.826 51 K CB 1.778 34.277 32.500 -0.003 0.000 1.108 51 K HN 0.609 nan 8.250 nan 0.000 0.433 52 L N 2.530 123.744 121.223 -0.015 0.000 2.313 52 L HA 0.327 4.667 4.340 0.000 0.000 0.282 52 L C -0.137 176.749 176.870 0.028 0.000 1.092 52 L CA 0.020 54.861 54.840 0.001 0.000 0.831 52 L CB 0.532 42.590 42.059 -0.003 0.000 1.159 52 L HN 0.773 nan 8.230 nan 0.000 0.442 53 A N 3.242 126.091 122.820 0.048 0.000 2.332 53 A HA 0.496 4.816 4.320 0.000 0.000 0.258 53 A C 1.085 178.718 177.584 0.081 0.000 1.087 53 A CA 0.270 52.357 52.037 0.084 0.000 0.802 53 A CB 0.232 19.305 19.000 0.122 0.000 1.042 53 A HN 0.940 nan 8.150 nan 0.000 0.489 54 T N -1.305 113.309 114.554 0.099 0.000 3.042 54 T HA 0.459 4.809 4.350 0.000 0.000 0.245 54 T C 0.906 175.646 174.700 0.066 0.000 1.029 54 T CA 0.714 62.855 62.100 0.069 0.000 1.120 54 T CB -0.372 68.533 68.868 0.062 0.000 0.917 54 T HN 1.184 nan 8.240 nan 0.000 0.467 55 A N 1.560 124.462 122.820 0.136 0.000 2.287 55 A HA 0.803 5.123 4.320 0.000 0.000 0.273 55 A C 0.453 178.059 177.584 0.036 0.000 1.091 55 A CA -0.007 52.093 52.037 0.105 0.000 0.817 55 A CB 0.568 19.745 19.000 0.296 0.000 1.069 55 A HN 1.199 nan 8.150 nan 0.000 0.492 59 A N 0.452 123.471 122.820 0.333 0.000 2.594 59 A HA 0.889 5.209 4.320 0.000 0.000 0.296 59 A C -0.626 177.090 177.584 0.220 0.000 1.061 59 A CA 0.130 52.356 52.037 0.315 0.000 0.689 59 A CB 1.599 20.813 19.000 0.357 0.000 1.280 59 A HN 2.249 nan 8.150 nan 0.000 0.406 60 S N 0.495 116.293 115.700 0.163 0.000 2.411 60 S HA 0.509 4.979 4.470 0.000 0.000 0.294 60 S C -0.368 174.361 174.600 0.215 0.000 1.115 60 S CA -0.323 57.976 58.200 0.164 0.000 1.071 60 S CB -0.726 62.534 63.200 0.100 0.000 0.967 60 S HN 0.862 nan 8.310 nan 0.000 0.488 61 c N 5.574 124.362 118.600 0.313 0.000 2.355 61 c HA 0.434 5.004 4.570 0.000 0.000 0.332 61 c C -0.298 174.110 174.090 0.529 0.000 1.255 61 c CA -0.977 55.612 56.329 0.434 0.000 1.792 61 c CB -0.178 42.608 42.510 0.459 0.000 2.300 61 c HN 0.897 nan 8.230 nan 0.000 0.515 62 Y N 3.616 124.115 120.300 0.332 0.000 2.359 62 Y HA 0.281 4.831 4.550 0.000 0.000 0.334 62 Y C 0.358 176.274 175.900 0.027 0.000 1.058 62 Y CA 0.220 58.414 58.100 0.157 0.000 1.244 62 Y CB 0.240 38.766 38.460 0.109 0.000 1.187 62 Y HN 0.732 nan 8.280 nan 0.000 0.510 63 N N 8.787 126.927 118.700 -0.933 0.000 2.439 63 N HA 0.244 4.984 4.740 0.000 0.000 0.249 63 N C -2.097 172.641 175.510 -1.286 0.000 1.003 63 N CA -2.558 49.605 53.050 -1.479 0.000 0.942 63 N CB 1.438 38.924 38.487 -1.669 0.000 1.115 63 N HN 0.433 nan 8.380 nan 0.000 0.505 64 P HA -0.056 nan 4.420 nan 0.000 0.226 64 P C 0.824 177.906 177.300 -0.365 0.000 1.153 64 P CA 0.944 63.745 63.100 -0.498 0.000 0.777 64 P CB 0.458 32.050 31.700 -0.179 0.000 0.794 65 T N 0.922 115.218 114.554 -0.431 0.000 2.770 65 T HA -0.089 4.261 4.350 0.000 0.000 0.263 65 T C 1.125 175.690 174.700 -0.225 0.000 1.039 65 T CA 1.985 63.923 62.100 -0.269 0.000 1.142 65 T CB -0.535 68.187 68.868 -0.243 0.000 0.868 65 T HN 0.340 nan 8.240 nan 0.000 0.435 66 D N -0.515 119.714 120.400 -0.284 0.000 2.431 66 D HA 0.268 4.908 4.640 0.000 0.000 0.213 66 D C 1.323 177.510 176.300 -0.188 0.000 1.130 66 D CA 0.434 54.327 54.000 -0.177 0.000 0.834 66 D CB -0.572 40.165 40.800 -0.105 0.000 0.985 66 D HN 0.367 nan 8.370 nan 0.000 0.504 67 G N 0.243 108.856 108.800 -0.312 0.000 2.187 67 G HA2 -0.303 3.657 3.960 0.000 0.000 0.261 67 G HA3 -0.303 3.657 3.960 0.000 0.000 0.261 67 G C 0.061 174.867 174.900 -0.157 0.000 1.000 67 G CA 0.361 45.328 45.100 -0.222 0.000 0.718 67 G HN 0.416 nan 8.290 nan 0.000 0.519 68 Q N -0.283 119.350 119.800 -0.280 0.000 2.215 68 Q HA 0.633 4.973 4.340 0.000 0.000 0.256 68 Q C -0.377 175.451 176.000 -0.286 0.000 0.972 68 Q CA -0.388 55.258 55.803 -0.260 0.000 0.889 68 Q CB 1.891 30.407 28.738 -0.370 0.000 1.281 68 Q HN 0.194 nan 8.270 nan 0.000 0.456 69 S N 1.173 116.725 115.700 -0.245 0.000 2.437 69 S HA 0.565 5.035 4.470 0.000 0.000 0.305 69 S C -1.144 173.336 174.600 -0.199 0.000 1.109 69 S CA -0.463 57.704 58.200 -0.055 0.000 1.099 69 S CB 0.302 63.544 63.200 0.071 0.000 1.004 69 S HN 0.297 nan 8.310 nan 0.000 0.475 70 Y N 1.293 121.690 120.300 0.160 0.000 2.509 70 Y HA 0.558 5.108 4.550 0.000 0.000 0.341 70 Y C -0.183 175.809 175.900 0.153 0.000 1.038 70 Y CA -1.174 57.029 58.100 0.170 0.000 1.089 70 Y CB 0.869 39.489 38.460 0.267 0.000 1.241 70 Y HN 0.440 nan 8.280 nan 0.000 0.468 71 L N 4.228 125.596 121.223 0.241 0.000 2.281 71 L HA 0.390 4.730 4.340 0.000 0.000 0.285 71 L C -1.027 175.882 176.870 0.065 0.000 1.074 71 L CA -0.147 54.778 54.840 0.141 0.000 0.817 71 L CB -0.100 42.018 42.059 0.098 0.000 1.168 71 L HN 0.378 nan 8.230 nan 0.000 0.434 72 I N 5.013 125.564 120.570 -0.033 0.000 2.359 72 I HA 0.410 4.580 4.170 0.000 0.000 0.294 72 I C 0.313 176.193 176.117 -0.395 0.000 0.987 72 I CA -0.640 60.491 61.300 -0.282 0.000 1.225 72 I CB 1.261 38.955 38.000 -0.510 0.000 1.366 72 I HN 0.679 nan 8.210 nan 0.000 0.466 73 A N 6.956 129.565 122.820 -0.351 0.000 2.341 73 A HA 0.445 4.765 4.320 0.000 0.000 0.326 73 A C -0.897 176.518 177.584 -0.282 0.000 1.402 73 A CA -0.415 51.467 52.037 -0.258 0.000 0.957 73 A CB -0.351 18.561 19.000 -0.148 0.000 1.151 73 A HN 0.522 nan 8.150 nan 0.000 0.533 74 Y N 2.638 122.923 120.300 -0.025 0.000 2.532 74 Y HA 0.156 4.706 4.550 0.000 0.000 0.337 74 Y C 1.063 176.995 175.900 0.053 0.000 1.274 74 Y CA 0.308 58.426 58.100 0.030 0.000 1.817 74 Y CB -0.281 38.219 38.460 0.067 0.000 1.769 74 Y HN 0.577 nan 8.280 nan 0.000 0.447 75 R N 1.286 121.862 120.500 0.128 0.000 2.441 75 R HA 0.212 4.552 4.340 0.000 0.000 0.284 75 R C -0.590 175.814 176.300 0.173 0.000 1.070 75 R CA -0.641 55.538 56.100 0.132 0.000 1.047 75 R CB 0.670 31.006 30.300 0.059 0.000 1.016 75 R HN 0.367 nan 8.270 nan 0.000 0.477 76 D N 0.771 121.288 120.400 0.196 0.000 2.277 76 D HA 0.226 4.866 4.640 0.000 0.000 0.250 76 D C -0.517 175.812 176.300 0.047 0.000 1.032 76 D CA -0.376 53.717 54.000 0.155 0.000 0.947 76 D CB 1.435 42.381 40.800 0.242 0.000 1.159 76 D HN 0.416 nan 8.370 nan 0.000 0.460 77 c N 1.652 120.228 118.600 -0.039 0.000 2.273 77 c HA 0.582 5.152 4.570 0.000 0.000 0.328 77 c C 0.429 174.470 174.090 -0.082 0.000 1.275 77 c CA -0.699 55.595 56.329 -0.059 0.000 1.704 77 c CB -0.516 41.956 42.510 -0.063 0.000 2.326 77 c HN 0.556 nan 8.230 nan 0.000 0.517 78 c N 0.922 119.493 118.600 -0.048 0.000 2.871 78 c HA 0.932 5.502 4.570 0.000 0.000 0.351 78 c C 1.209 175.311 174.090 0.021 0.000 1.338 78 c CA 0.443 56.764 56.329 -0.013 0.000 1.686 78 c CB 0.705 43.218 42.510 0.004 0.000 2.135 78 c HN 1.231 nan 8.230 nan 0.000 0.476 79 G N -0.385 108.455 108.800 0.068 0.000 2.132 79 G HA2 -0.177 3.783 3.960 0.000 0.000 0.234 79 G HA3 -0.177 3.783 3.960 0.000 0.000 0.234 79 G C -0.690 174.353 174.900 0.239 0.000 0.989 79 G CA 0.392 45.560 45.100 0.113 0.000 0.676 79 G HN 0.664 nan 8.290 nan 0.000 0.522 80 Y N -0.612 119.644 120.300 -0.073 0.000 2.588 80 Y HA 0.640 5.191 4.550 0.000 0.000 0.343 80 Y C 0.181 176.095 175.900 0.022 0.000 1.065 80 Y CA -1.622 56.424 58.100 -0.090 0.000 1.038 80 Y CB 1.443 39.709 38.460 -0.323 0.000 1.297 80 Y HN 0.122 nan 8.280 nan 0.000 0.467 81 N N 0.363 119.147 118.700 0.139 0.000 2.444 81 N HA 0.086 4.826 4.740 0.000 0.000 0.255 81 N C -0.720 174.941 175.510 0.252 0.000 1.255 81 N CA -0.028 53.104 53.050 0.136 0.000 0.933 81 N CB 0.995 39.516 38.487 0.058 0.000 1.143 81 N HN 0.542 nan 8.380 nan 0.000 0.453 82 V N 2.210 122.227 119.914 0.172 0.000 2.720 82 V HA -0.076 4.044 4.120 0.000 0.000 0.307 82 V C 1.719 177.853 176.094 0.066 0.000 1.071 82 V CA 1.071 63.446 62.300 0.124 0.000 1.199 82 V CB 0.286 32.206 31.823 0.161 0.000 0.900 82 V HN 0.917 nan 8.190 nan 0.000 0.494 83 S N 4.514 120.117 115.700 -0.161 0.000 2.382 83 S HA 0.008 4.478 4.470 0.000 0.000 0.228 83 S C 1.692 176.279 174.600 -0.021 0.000 1.027 83 S CA 1.340 59.461 58.200 -0.131 0.000 0.991 83 S CB -0.628 62.321 63.200 -0.419 0.000 0.823 83 S HN 2.592 nan 8.310 nan 0.000 0.469 84 G N 1.067 109.853 108.800 -0.023 0.000 2.179 84 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 84 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 84 G C 0.107 175.003 174.900 -0.006 0.000 0.977 84 G CA 0.265 45.367 45.100 0.002 0.000 0.641 84 G HN 0.693 nan 8.290 nan 0.000 0.533 85 R N -1.230 119.255 120.500 -0.026 0.000 2.589 85 R HA 0.565 4.905 4.340 0.000 0.000 0.293 85 R C 0.764 177.047 176.300 -0.028 0.000 0.963 85 R CA -0.242 55.846 56.100 -0.020 0.000 0.905 85 R CB 1.283 31.573 30.300 -0.017 0.000 1.144 85 R HN 0.635 nan 8.270 nan 0.000 0.459 86 c N 2.069 120.661 118.600 -0.015 0.000 3.727 86 c HA -0.071 4.499 4.570 0.000 0.000 0.293 86 c C -1.839 172.239 174.090 -0.020 0.000 1.339 86 c CA -0.721 55.599 56.329 -0.014 0.000 2.150 86 c CB -2.313 40.183 42.510 -0.023 0.000 1.383 86 c HN 0.645 nan 8.230 nan 0.000 0.614 87 P HA 0.522 nan 4.420 nan 0.000 0.279 87 P C -0.197 177.097 177.300 -0.011 0.000 1.239 87 P CA 0.175 63.268 63.100 -0.011 0.000 0.789 87 P CB 1.071 32.768 31.700 -0.005 0.000 0.933 88 c N 3.042 121.625 118.600 -0.029 0.000 3.086 88 c HA 0.623 5.193 4.570 0.000 0.000 0.311 88 c C -0.814 173.241 174.090 -0.060 0.000 1.260 88 c CA -0.386 55.929 56.329 -0.022 0.000 1.426 88 c CB 1.632 44.129 42.510 -0.021 0.000 1.826 88 c HN 0.581 nan 8.230 nan 0.000 0.474 89 L N 4.049 125.239 121.223 -0.056 0.000 2.555 89 L HA 0.589 4.929 4.340 0.000 0.000 0.264 89 L C -1.365 175.430 176.870 -0.125 0.000 0.972 89 L CA 0.091 54.871 54.840 -0.100 0.000 0.876 89 L CB 0.674 42.683 42.059 -0.083 0.000 1.216 89 L HN 0.729 nan 8.230 nan 0.000 0.415 90 N N 2.078 120.652 118.700 -0.210 0.000 2.292 90 N HA 0.713 5.453 4.740 0.000 0.000 0.303 90 N C -0.469 174.858 175.510 -0.305 0.000 1.140 90 N CA -0.092 52.758 53.050 -0.334 0.000 0.788 90 N CB 2.300 40.440 38.487 -0.579 0.000 1.361 90 N HN 0.556 nan 8.380 nan 0.000 0.489 91 T N -2.521 111.860 114.554 -0.289 0.000 3.748 91 T HA 0.196 4.546 4.350 0.000 0.000 0.281 91 T C -0.465 174.131 174.700 -0.172 0.000 0.977 91 T CA -0.617 61.365 62.100 -0.196 0.000 1.056 91 T CB -0.026 68.766 68.868 -0.127 0.000 1.138 91 T HN 0.137 nan 8.240 nan 0.000 0.498 92 E N 1.724 121.788 120.200 -0.227 0.000 2.292 92 E HA 0.379 4.729 4.350 0.000 0.000 0.265 92 E C 1.434 177.978 176.600 -0.093 0.000 1.093 92 E CA 0.874 57.190 56.400 -0.140 0.000 0.922 92 E CB 0.486 30.102 29.700 -0.141 0.000 1.001 92 E HN 0.834 nan 8.360 nan 0.000 0.444 93 G N 3.341 112.085 108.800 -0.094 0.000 2.168 93 G HA2 -0.308 3.652 3.960 0.000 0.000 0.263 93 G HA3 -0.308 3.652 3.960 0.000 0.000 0.263 93 G C 0.332 175.147 174.900 -0.142 0.000 0.977 93 G CA 0.349 45.364 45.100 -0.142 0.000 0.659 93 G HN 0.509 nan 8.290 nan 0.000 0.533 94 E N 0.467 120.619 120.200 -0.079 0.000 2.324 94 E HA 0.413 4.763 4.350 0.000 0.000 0.271 94 E C 0.614 177.196 176.600 -0.029 0.000 1.028 94 E CA -0.028 56.357 56.400 -0.025 0.000 0.890 94 E CB 0.222 29.899 29.700 -0.040 0.000 1.004 94 E HN 0.471 nan 8.360 nan 0.000 0.431 95 L N 5.164 126.397 121.223 0.015 0.000 2.332 95 L HA 0.469 4.809 4.340 0.000 0.000 0.269 95 L C -2.037 174.783 176.870 -0.084 0.000 1.016 95 L CA -2.381 52.434 54.840 -0.042 0.000 0.809 95 L CB 1.234 43.282 42.059 -0.019 0.000 1.280 95 L HN 0.389 nan 8.230 nan 0.000 0.447 96 P HA -0.063 nan 4.420 nan 0.000 0.271 96 P C 0.743 177.910 177.300 -0.221 0.000 1.238 96 P CA -0.175 62.798 63.100 -0.212 0.000 0.794 96 P CB 0.661 32.201 31.700 -0.267 0.000 0.959 97 V N 1.648 121.528 119.914 -0.057 0.000 2.688 97 V HA -0.239 3.881 4.120 0.000 0.000 0.256 97 V C 1.444 177.570 176.094 0.055 0.000 1.084 97 V CA 1.804 64.115 62.300 0.018 0.000 1.103 97 V CB -1.505 30.349 31.823 0.053 0.000 0.688 97 V HN 0.575 nan 8.190 nan 0.000 0.480 98 Y N -0.621 119.716 120.300 0.061 0.000 2.578 98 Y HA 0.364 4.914 4.550 0.000 0.000 0.297 98 Y C 1.262 177.206 175.900 0.073 0.000 1.176 98 Y CA -0.253 57.881 58.100 0.057 0.000 1.315 98 Y CB -0.154 38.331 38.460 0.042 0.000 1.031 98 Y HN 0.042 nan 8.280 nan 0.000 0.524 99 R N 1.826 122.231 120.500 -0.158 0.000 2.738 99 R HA 0.222 4.562 4.340 0.000 0.000 0.280 99 R C -2.231 174.083 176.300 0.022 0.000 1.456 99 R CA -2.005 54.064 56.100 -0.052 0.000 1.612 99 R CB 0.215 30.454 30.300 -0.101 0.000 1.286 99 R HN 0.202 nan 8.270 nan 0.000 0.660 100 P HA -0.238 nan 4.420 nan 0.000 0.217 100 P C 0.980 178.381 177.300 0.170 0.000 1.148 100 P CA 1.325 64.548 63.100 0.205 0.000 0.828 100 P CB 0.342 32.196 31.700 0.256 0.000 0.783 101 E N -0.113 120.030 120.200 -0.095 0.000 2.209 101 E HA -0.180 4.170 4.350 0.000 0.000 0.196 101 E C 0.778 177.073 176.600 -0.508 0.000 0.993 101 E CA 1.189 57.342 56.400 -0.412 0.000 0.819 101 E CB -0.916 28.394 29.700 -0.649 0.000 0.745 101 E HN 0.313 nan 8.360 nan 0.000 0.477 102 F N 0.675 120.649 119.950 0.039 0.000 2.724 102 F HA 0.448 4.975 4.527 0.000 0.000 0.310 102 F C 0.603 176.445 175.800 0.071 0.000 1.107 102 F CA -0.538 57.485 58.000 0.038 0.000 1.218 102 F CB 0.691 39.693 39.000 0.003 0.000 1.042 102 F HN -0.019 nan 8.300 nan 0.000 0.540 103 A N 1.159 124.146 122.820 0.278 0.000 2.289 103 A HA 0.386 4.707 4.320 0.000 0.000 0.298 103 A C 0.794 178.561 177.584 0.305 0.000 1.208 103 A CA -0.465 51.708 52.037 0.227 0.000 0.845 103 A CB -0.046 19.056 19.000 0.171 0.000 1.125 103 A HN 0.563 nan 8.150 nan 0.000 0.517 104 N N 1.030 119.817 118.700 0.146 0.000 2.238 104 N HA 0.017 4.757 4.740 0.000 0.000 0.222 104 N C -0.815 174.676 175.510 -0.032 0.000 1.133 104 N CA -0.330 52.785 53.050 0.109 0.000 0.854 104 N CB 0.500 38.984 38.487 -0.004 0.000 1.041 104 N HN 0.523 nan 8.380 nan 0.000 0.510 105 D N 0.862 121.220 120.400 -0.070 0.000 2.346 105 D HA 0.164 4.804 4.640 0.000 0.000 0.206 105 D C 0.680 176.845 176.300 -0.225 0.000 1.001 105 D CA 0.092 54.009 54.000 -0.138 0.000 0.871 105 D CB 0.847 41.585 40.800 -0.104 0.000 0.943 105 D HN 0.386 nan 8.370 nan 0.000 0.518 106 I N 2.026 122.409 120.570 -0.311 0.000 2.588 106 I HA -0.047 4.123 4.170 0.000 0.000 0.283 106 I C 0.512 176.210 176.117 -0.699 0.000 1.119 106 I CA -0.322 60.627 61.300 -0.583 0.000 1.419 106 I CB 1.058 38.466 38.000 -0.987 0.000 1.394 106 I HN -0.244 nan 8.210 nan 0.000 0.562 107 I N 6.179 126.419 120.570 -0.550 0.000 2.329 107 I HA -0.032 4.138 4.170 0.000 0.000 0.295 107 I C -0.218 175.617 176.117 -0.469 0.000 1.109 107 I CA -0.138 60.934 61.300 -0.380 0.000 1.297 107 I CB -0.462 37.385 38.000 -0.254 0.000 1.433 107 I HN 0.592 nan 8.210 nan 0.000 0.509 108 W N 5.769 127.045 121.300 -0.040 0.000 1.438 108 W HA 0.177 4.837 4.660 0.000 0.000 0.455 108 W C 0.865 177.350 176.519 -0.057 0.000 0.656 108 W CA -0.554 56.783 57.345 -0.013 0.000 2.049 108 W CB 0.400 29.918 29.460 0.097 0.000 1.683 108 W HN 0.556 nan 8.180 nan 0.000 0.228 109 c N 0.556 119.091 118.600 -0.108 0.000 3.038 109 c HA 0.191 4.761 4.570 0.000 0.000 0.279 109 c C 0.863 174.919 174.090 -0.058 0.000 1.276 109 c CA -0.681 55.603 56.329 -0.076 0.000 1.697 109 c CB -1.409 41.026 42.510 -0.125 0.000 2.032 109 c HN 0.212 nan 8.230 nan 0.000 0.636 110 F N 1.356 121.414 119.950 0.180 0.000 2.629 110 F HA 0.378 4.905 4.527 0.000 0.000 0.377 110 F C 1.612 177.479 175.800 0.112 0.000 1.101 110 F CA 1.866 59.951 58.000 0.141 0.000 1.301 110 F CB -0.232 38.878 39.000 0.183 0.000 1.062 110 F HN 0.412 nan 8.300 nan 0.000 0.583 111 G N 0.893 109.850 108.800 0.261 0.000 2.217 111 G HA2 -0.127 3.833 3.960 0.000 0.000 0.246 111 G HA3 -0.127 3.833 3.960 0.000 0.000 0.246 111 G C 0.303 175.264 174.900 0.102 0.000 0.990 111 G CA -0.235 44.960 45.100 0.157 0.000 0.627 111 G HN 1.104 nan 8.290 nan 0.000 0.522 112 A N 0.425 123.300 122.820 0.092 0.000 2.445 112 A HA 0.552 4.872 4.320 0.000 0.000 0.242 112 A C 0.640 178.252 177.584 0.047 0.000 1.075 112 A CA 0.805 52.875 52.037 0.055 0.000 0.777 112 A CB 0.280 19.303 19.000 0.038 0.000 1.013 112 A HN 0.752 nan 8.150 nan 0.000 0.493 113 E N 0.780 121.000 120.200 0.033 0.000 2.415 113 E HA 0.060 4.410 4.350 0.000 0.000 0.262 113 E C -0.498 176.119 176.600 0.028 0.000 1.038 113 E CA 0.409 56.826 56.400 0.028 0.000 0.921 113 E CB 0.163 29.874 29.700 0.019 0.000 0.950 113 E HN 0.664 nan 8.360 nan 0.000 0.438 114 D N 2.563 122.980 120.400 0.028 0.000 3.012 114 D HA -0.209 4.431 4.640 0.000 0.000 0.222 114 D C -0.576 175.742 176.300 0.029 0.000 1.167 114 D CA 1.326 55.342 54.000 0.025 0.000 0.854 114 D CB -1.133 39.680 40.800 0.022 0.000 1.107 114 D HN 0.717 nan 8.370 nan 0.000 0.421 115 D N -2.346 118.077 120.400 0.038 0.000 2.811 115 D HA -0.209 4.432 4.640 0.000 0.000 0.231 115 D C 0.420 176.738 176.300 0.030 0.000 1.157 115 D CA 1.299 55.326 54.000 0.045 0.000 0.716 115 D CB -1.412 39.416 40.800 0.046 0.000 1.077 115 D HN 0.682 nan 8.370 nan 0.000 0.428 116 A N 0.173 123.008 122.820 0.025 0.000 2.524 116 A HA 0.245 4.565 4.320 0.000 0.000 0.250 116 A C 1.343 178.925 177.584 -0.003 0.000 1.078 116 A CA 0.447 52.495 52.037 0.017 0.000 0.761 116 A CB 0.344 19.358 19.000 0.024 0.000 1.012 116 A HN 0.186 nan 8.150 nan 0.000 0.500 117 M N 1.919 121.510 119.600 -0.014 0.000 2.289 117 M HA 0.071 4.551 4.480 0.000 0.000 0.335 117 M C 0.739 177.023 176.300 -0.026 0.000 0.961 117 M CA 0.385 55.652 55.300 -0.056 0.000 1.018 117 M CB -0.504 32.050 32.600 -0.077 0.000 1.678 117 M HN 0.813 nan 8.290 nan 0.000 0.589 118 T N -1.014 113.550 114.554 0.016 0.000 2.897 118 T HA 0.313 4.663 4.350 0.000 0.000 0.294 118 T C -0.585 174.174 174.700 0.097 0.000 1.004 118 T CA -0.357 61.777 62.100 0.056 0.000 1.106 118 T CB 1.349 70.252 68.868 0.058 0.000 0.949 118 T HN 0.183 nan 8.240 nan 0.000 0.520 119 Y N 1.949 122.260 120.300 0.019 0.000 2.336 119 Y HA 0.340 4.890 4.550 0.000 0.000 0.335 119 Y C 0.927 176.890 175.900 0.106 0.000 1.046 119 Y CA -0.407 57.714 58.100 0.035 0.000 1.198 119 Y CB 0.936 39.388 38.460 -0.014 0.000 1.182 119 Y HN 0.994 nan 8.280 nan 0.000 0.502 120 H N 4.072 122.681 119.070 -0.769 0.000 2.338 120 H HA 0.286 4.842 4.556 0.000 0.000 0.291 120 H C -0.206 174.670 175.328 -0.754 0.000 0.989 120 H CA 0.924 56.664 56.048 -0.513 0.000 1.281 120 H CB 0.450 30.056 29.762 -0.261 0.000 1.484 120 H HN 0.710 nan 8.280 nan 0.000 0.576 121 c N -1.475 116.540 118.600 -0.976 0.000 3.295 121 c HA 0.734 5.304 4.570 0.000 0.000 0.341 121 c C -0.873 173.063 174.090 -0.255 0.000 1.418 121 c CA -0.629 55.346 56.329 -0.589 0.000 1.240 121 c CB 1.394 43.676 42.510 -0.380 0.000 1.562 121 c HN 0.405 nan 8.230 nan 0.000 0.457 122 T N 1.794 116.363 114.554 0.026 0.000 2.841 122 T HA 0.685 5.035 4.350 0.000 0.000 0.283 122 T C -0.113 174.652 174.700 0.108 0.000 1.000 122 T CA -0.279 61.910 62.100 0.149 0.000 0.977 122 T CB 1.154 70.179 68.868 0.262 0.000 0.979 122 T HN 0.932 nan 8.240 nan 0.000 0.446 123 I N -0.740 119.902 120.570 0.120 0.000 2.793 123 I HA 0.749 4.919 4.170 0.000 0.000 0.313 123 I C -0.099 176.088 176.117 0.117 0.000 0.998 123 I CA -0.736 60.618 61.300 0.091 0.000 1.140 123 I CB 1.807 39.829 38.000 0.037 0.000 1.327 123 I HN 0.404 nan 8.210 nan 0.000 0.491 124 S N 3.746 119.496 115.700 0.083 0.000 2.143 124 S HA 0.368 4.838 4.470 0.000 0.000 0.188 124 S C -2.405 172.113 174.600 -0.137 0.000 1.431 124 S CA -0.919 57.268 58.200 -0.022 0.000 1.253 124 S CB -0.129 63.172 63.200 0.168 0.000 1.137 124 S HN 0.574 nan 8.310 nan 0.000 0.457 125 P HA 0.377 nan 4.420 nan 0.000 0.282 125 P C -0.496 176.717 177.300 -0.146 0.000 1.249 125 P CA -0.496 62.533 63.100 -0.118 0.000 0.806 125 P CB 1.042 32.697 31.700 -0.076 0.000 0.984 126 I N 2.549 123.059 120.570 -0.100 0.000 2.395 126 I HA 0.044 4.214 4.170 0.000 0.000 0.289 126 I C 1.581 177.694 176.117 -0.006 0.000 1.023 126 I CA -0.316 60.958 61.300 -0.043 0.000 1.350 126 I CB 1.465 39.453 38.000 -0.019 0.000 1.409 126 I HN 0.194 nan 8.210 nan 0.000 0.507 127 V N 2.235 122.158 119.914 0.015 0.000 3.528 127 V HA 0.678 4.798 4.120 0.000 0.000 0.294 127 V C 0.532 176.656 176.094 0.051 0.000 1.404 127 V CA 0.317 62.626 62.300 0.015 0.000 1.065 127 V CB -0.222 31.590 31.823 -0.017 0.000 0.904 127 V HN 0.937 nan 8.190 nan 0.000 0.435 128 G N -0.323 108.542 108.800 0.107 0.000 2.337 128 G HA2 0.262 4.222 3.960 0.000 0.000 0.298 128 G HA3 0.262 4.222 3.960 0.000 0.000 0.298 128 G C -1.581 173.413 174.900 0.156 0.000 1.335 128 G CA -0.972 44.198 45.100 0.116 0.000 0.875 128 G HN 0.143 nan 8.290 nan 0.000 0.579 129 K N -0.083 120.357 120.400 0.067 0.000 2.218 129 K HA 0.681 5.002 4.320 0.000 0.000 0.276 129 K C 0.647 177.223 176.600 -0.039 0.000 1.022 129 K CA 0.286 56.530 56.287 -0.072 0.000 0.946 129 K CB 1.520 33.935 32.500 -0.140 0.000 1.000 129 K HN 0.785 nan 8.250 nan 0.000 0.468 130 A N 1.818 124.599 122.820 -0.065 0.000 3.687 130 A HA 0.568 4.888 4.320 0.000 0.000 0.164 130 A C -0.326 177.243 177.584 -0.026 0.000 1.564 130 A CA -0.315 51.720 52.037 -0.004 0.000 0.896 130 A CB 0.467 19.497 19.000 0.049 0.000 1.731 130 A HN 0.644 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 4.470 4.470 0.000 0.000 0.327 131 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 131 S CB 0.000 63.201 63.200 0.002 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517