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_B 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 4.030 124.452 120.400 0.036 0.000 2.358 8 D HA 0.159 4.797 4.640 -0.004 0.000 0.258 8 D C -0.696 175.637 176.300 0.054 0.000 1.223 8 D CA -1.609 52.414 54.000 0.039 0.000 0.886 8 D CB 1.433 42.252 40.800 0.033 0.000 1.120 8 D HN 0.311 nan 8.370 nan 0.000 0.482 9 P HA -0.066 nan 4.420 nan 0.000 0.223 9 P C 0.928 178.268 177.300 0.066 0.000 1.151 9 P CA 0.558 63.697 63.100 0.066 0.000 0.787 9 P CB 0.442 32.171 31.700 0.048 0.000 0.788 10 R N -0.318 120.212 120.500 0.051 0.000 2.276 10 R HA 0.270 4.607 4.340 -0.004 0.000 0.196 10 R C 1.206 177.538 176.300 0.054 0.000 0.961 10 R CA -0.028 56.099 56.100 0.045 0.000 1.024 10 R CB -0.127 30.191 30.300 0.031 0.000 0.940 10 R HN 0.149 nan 8.270 nan 0.000 0.480 11 A N 1.756 124.614 122.820 0.063 0.000 2.366 11 A HA 0.089 4.407 4.320 -0.004 0.000 0.249 11 A C -0.114 177.527 177.584 0.096 0.000 1.084 11 A CA -0.350 51.726 52.037 0.064 0.000 0.794 11 A CB 0.260 19.292 19.000 0.053 0.000 1.034 11 A HN 0.144 nan 8.150 nan 0.000 0.491 12 K N 0.667 121.118 120.400 0.085 0.000 2.511 12 K HA -0.056 4.262 4.320 -0.004 0.000 0.280 12 K C -0.584 176.124 176.600 0.179 0.000 1.008 12 K CA 0.079 56.437 56.287 0.118 0.000 1.050 12 K CB 0.231 32.777 32.500 0.075 0.000 0.889 12 K HN 0.632 nan 8.250 nan 0.000 0.484 13 W N 4.993 126.311 121.300 0.029 0.000 2.251 13 W HA 0.166 4.824 4.660 -0.003 0.000 0.327 13 W C -1.028 175.526 176.519 0.058 0.000 1.361 13 W CA -0.181 57.192 57.345 0.047 0.000 1.234 13 W CB 0.570 30.064 29.460 0.056 0.000 1.212 13 W HN 0.165 nan 8.180 nan 0.000 0.557 14 V N 9.731 129.406 119.914 -0.398 0.000 2.376 14 V HA 0.291 4.409 4.120 -0.004 0.000 0.287 14 V C -1.597 174.066 176.094 -0.718 0.000 1.015 14 V CA -1.888 60.185 62.300 -0.378 0.000 0.834 14 V CB 1.104 32.812 31.823 -0.192 0.000 1.001 14 V HN 0.459 nan 8.190 nan 0.000 0.428 15 P HA 0.416 nan 4.420 nan 0.000 0.277 15 P C -1.286 175.875 177.300 -0.233 0.000 1.240 15 P CA -0.385 62.349 63.100 -0.610 0.000 0.798 15 P CB 1.417 32.968 31.700 -0.249 0.000 0.979 16 Q N 0.064 119.791 119.800 -0.121 0.000 2.484 16 Q HA 0.585 4.923 4.340 -0.004 0.000 0.285 16 Q C -1.181 174.904 176.000 0.142 0.000 1.097 16 Q CA -0.601 55.204 55.803 0.002 0.000 0.802 16 Q CB 1.040 29.789 28.738 0.019 0.000 1.444 16 Q HN 0.189 nan 8.270 nan 0.000 0.429 17 D N -0.327 120.172 120.400 0.165 0.000 2.945 17 D HA 0.247 4.885 4.640 -0.004 0.000 0.366 17 D C -0.740 175.728 176.300 0.279 0.000 1.352 17 D CA -0.090 54.101 54.000 0.319 0.000 0.810 17 D CB -0.139 40.740 40.800 0.131 0.000 1.170 17 D HN 0.684 nan 8.370 nan 0.000 0.461 18 N N -1.059 117.787 118.700 0.243 0.000 2.113 18 N HA 0.151 4.889 4.740 -0.004 0.000 0.223 18 N C -0.766 174.789 175.510 0.075 0.000 1.310 18 N CA -0.391 52.737 53.050 0.130 0.000 0.896 18 N CB 0.764 39.298 38.487 0.077 0.000 1.097 18 N HN -0.051 nan 8.380 nan 0.000 0.507 19 D N 0.696 121.144 120.400 0.081 0.000 2.470 19 D HA 0.142 4.780 4.640 -0.004 0.000 0.233 19 D C 0.528 176.733 176.300 -0.158 0.000 1.372 19 D CA -0.596 53.389 54.000 -0.025 0.000 0.994 19 D CB 1.238 42.054 40.800 0.027 0.000 1.377 19 D HN 0.195 nan 8.370 nan 0.000 0.586 20 I N 0.406 120.721 120.570 -0.424 0.000 3.111 20 I HA 0.018 4.185 4.170 -0.004 0.000 0.272 20 I C 1.032 177.102 176.117 -0.079 0.000 1.268 20 I CA 0.577 61.481 61.300 -0.660 0.000 1.467 20 I CB 0.098 37.668 38.000 -0.716 0.000 1.087 20 I HN 0.199 nan 8.210 nan 0.000 0.467 21 Q N 1.685 121.467 119.800 -0.030 0.000 2.360 21 Q HA 0.369 4.706 4.340 -0.004 0.000 0.202 21 Q C 0.625 176.677 176.000 0.085 0.000 0.915 21 Q CA 0.036 55.859 55.803 0.034 0.000 0.943 21 Q CB 0.507 29.246 28.738 0.002 0.000 1.064 21 Q HN 0.683 nan 8.270 nan 0.000 0.511 22 A N -0.416 122.487 122.820 0.138 0.000 2.312 22 A HA 0.197 4.514 4.320 -0.004 0.000 0.328 22 A C 0.737 178.498 177.584 0.295 0.000 1.158 22 A CA -0.646 51.492 52.037 0.169 0.000 0.821 22 A CB 0.851 19.936 19.000 0.140 0.000 1.170 22 A HN 0.375 nan 8.150 nan 0.000 0.490 23 c N 0.708 119.462 118.600 0.257 0.000 2.449 23 c HA -0.039 4.528 4.570 -0.004 0.000 0.283 23 c C 1.394 175.809 174.090 0.542 0.000 1.453 23 c CA 1.098 57.634 56.329 0.344 0.000 1.779 23 c CB -1.368 41.286 42.510 0.240 0.000 1.779 23 c HN 0.897 nan 8.230 nan 0.000 0.546 24 D N -1.406 119.230 120.400 0.394 0.000 2.342 24 D HA -0.014 4.624 4.640 -0.004 0.000 0.221 24 D C 0.270 176.667 176.300 0.161 0.000 1.101 24 D CA -0.444 53.691 54.000 0.225 0.000 0.837 24 D CB -0.717 40.007 40.800 -0.126 0.000 0.938 24 D HN 0.483 nan 8.370 nan 0.000 0.508 25 Y N 2.632 123.060 120.300 0.213 0.000 2.526 25 Y HA 0.035 4.582 4.550 -0.004 0.000 0.330 25 Y C 1.766 177.734 175.900 0.113 0.000 1.156 25 Y CA -1.114 57.012 58.100 0.044 0.000 1.419 25 Y CB 0.536 38.900 38.460 -0.161 0.000 1.250 25 Y HN 0.161 nan 8.280 nan 0.000 0.540 26 W N 6.191 127.154 121.300 -0.562 0.000 2.308 26 W HA -0.246 4.412 4.660 -0.003 0.000 0.301 26 W C 0.716 177.155 176.519 -0.135 0.000 1.220 26 W CA 1.782 58.971 57.345 -0.261 0.000 1.240 26 W CB -0.502 28.757 29.460 -0.336 0.000 1.142 26 W HN 0.620 nan 8.180 nan 0.000 0.521 27 R N -0.067 119.541 120.500 -1.487 0.000 2.280 27 R HA -0.075 4.263 4.340 -0.004 0.000 0.207 27 R C 1.048 177.279 176.300 -0.115 0.000 1.043 27 R CA 0.816 56.311 56.100 -1.009 0.000 1.006 27 R CB -0.471 29.162 30.300 -1.111 0.000 0.885 27 R HN 0.276 nan 8.270 nan 0.000 0.467 28 H N -0.366 118.788 119.070 0.141 0.000 2.537 28 H HA 0.039 4.593 4.556 -0.003 0.000 0.295 28 H C 1.830 177.153 175.328 -0.008 0.000 1.054 28 H CA -0.613 55.569 56.048 0.225 0.000 1.156 28 H CB -0.513 29.407 29.762 0.263 0.000 1.468 28 H HN 0.318 nan 8.280 nan 0.000 0.551 29 c N -1.055 117.566 118.600 0.035 0.000 2.409 29 c HA 0.036 4.603 4.570 -0.004 0.000 0.288 29 c C 1.703 175.537 174.090 -0.426 0.000 1.395 29 c CA 0.724 56.732 56.329 -0.535 0.000 1.792 29 c CB -0.632 41.780 42.510 -0.163 0.000 1.847 29 c HN 0.411 nan 8.230 nan 0.000 0.534 30 S N -0.743 114.782 115.700 -0.293 0.000 3.025 30 S HA 0.414 4.882 4.470 -0.004 0.000 0.251 30 S C -0.173 173.861 174.600 -0.944 0.000 0.954 30 S CA -0.528 57.375 58.200 -0.495 0.000 1.092 30 S CB -0.462 62.585 63.200 -0.255 0.000 1.079 30 S HN 0.615 nan 8.310 nan 0.000 0.543 31 I N 1.937 122.086 120.570 -0.701 0.000 2.581 31 I HA 0.394 4.562 4.170 -0.004 0.000 0.288 31 I C -0.824 175.102 176.117 -0.319 0.000 1.047 31 I CA 0.041 61.012 61.300 -0.548 0.000 1.374 31 I CB 0.838 38.727 38.000 -0.186 0.000 1.423 31 I HN 0.185 nan 8.210 nan 0.000 0.549 32 D N 5.057 125.318 120.400 -0.231 0.000 2.479 32 D HA 0.611 5.249 4.640 -0.004 0.000 0.246 32 D C -0.195 175.985 176.300 -0.200 0.000 1.336 32 D CA 0.548 54.431 54.000 -0.196 0.000 0.967 32 D CB 1.236 41.918 40.800 -0.196 0.000 1.275 32 D HN 0.850 nan 8.370 nan 0.000 0.577 33 G N 3.763 112.467 108.800 -0.161 0.000 2.055 33 G HA2 -0.055 3.903 3.960 -0.004 0.000 0.160 33 G HA3 -0.055 3.903 3.960 -0.004 0.000 0.160 33 G C -1.087 173.840 174.900 0.045 0.000 1.087 33 G CA -0.663 44.363 45.100 -0.122 0.000 1.269 33 G HN 0.542 nan 8.290 nan 0.000 0.461 34 N N 0.017 118.821 118.700 0.175 0.000 2.242 34 N HA 0.522 5.260 4.740 -0.004 0.000 0.292 34 N C -0.923 174.565 175.510 -0.036 0.000 1.125 34 N CA -0.633 52.436 53.050 0.031 0.000 0.783 34 N CB 2.537 41.021 38.487 -0.005 0.000 1.558 34 N HN 0.418 nan 8.380 nan 0.000 0.472 35 I N 1.478 121.992 120.570 -0.094 0.000 2.436 35 I HA 0.027 4.194 4.170 -0.004 0.000 0.289 35 I C 1.538 177.604 176.117 -0.085 0.000 1.083 35 I CA -0.387 60.839 61.300 -0.123 0.000 1.372 35 I CB 0.358 38.272 38.000 -0.143 0.000 1.408 35 I HN 0.611 nan 8.210 nan 0.000 0.516 36 c N 3.778 122.338 118.600 -0.067 0.000 2.410 36 c HA -0.185 4.382 4.570 -0.004 0.000 0.281 36 c C 2.288 176.356 174.090 -0.038 0.000 1.318 36 c CA 1.091 57.383 56.329 -0.061 0.000 1.776 36 c CB -1.053 41.436 42.510 -0.035 0.000 1.942 36 c HN 0.885 nan 8.230 nan 0.000 0.508 37 D N -0.539 119.844 120.400 -0.029 0.000 2.309 37 D HA -0.106 4.532 4.640 -0.004 0.000 0.212 37 D C 1.587 177.873 176.300 -0.023 0.000 0.968 37 D CA 0.940 54.925 54.000 -0.025 0.000 0.882 37 D CB -0.125 40.658 40.800 -0.028 0.000 0.918 37 D HN 0.501 nan 8.370 nan 0.000 0.503 38 c N -0.198 118.385 118.600 -0.029 0.000 2.626 38 c HA 0.232 4.800 4.570 -0.004 0.000 0.266 38 c C 1.514 175.597 174.090 -0.011 0.000 1.317 38 c CA 0.450 56.767 56.329 -0.021 0.000 1.716 38 c CB -1.254 41.241 42.510 -0.026 0.000 1.819 38 c HN 0.406 nan 8.230 nan 0.000 0.578 39 S N -1.172 114.526 115.700 -0.003 0.000 2.941 39 S HA 0.489 4.957 4.470 -0.004 0.000 0.251 39 S C 0.880 175.509 174.600 0.049 0.000 1.029 39 S CA 0.602 58.829 58.200 0.046 0.000 1.062 39 S CB 0.072 63.329 63.200 0.095 0.000 0.977 39 S HN 0.841 nan 8.310 nan 0.000 0.552 40 G N -0.084 108.723 108.800 0.012 0.000 2.195 40 G HA2 -0.066 3.891 3.960 -0.004 0.000 0.224 40 G HA3 -0.066 3.891 3.960 -0.004 0.000 0.224 40 G C 0.580 175.468 174.900 -0.021 0.000 0.990 40 G CA -0.106 44.991 45.100 -0.005 0.000 0.639 40 G HN 1.089 nan 8.290 nan 0.000 0.514 41 G N -0.189 108.600 108.800 -0.019 0.000 2.695 41 G HA2 0.856 4.814 3.960 -0.004 0.000 0.213 41 G HA3 0.856 4.814 3.960 -0.004 0.000 0.213 41 G C 0.421 175.307 174.900 -0.024 0.000 1.406 41 G CA 0.960 46.044 45.100 -0.027 0.000 1.049 41 G HN 1.741 nan 8.290 nan 0.000 0.573 42 S N -2.227 113.460 115.700 -0.023 0.000 2.840 42 S HA 0.385 4.853 4.470 -0.004 0.000 0.307 42 S C 0.911 175.501 174.600 -0.017 0.000 1.180 42 S CA -0.089 58.097 58.200 -0.023 0.000 0.846 42 S CB 1.020 64.206 63.200 -0.024 0.000 1.233 42 S HN 0.768 nan 8.310 nan 0.000 0.548 43 L N 1.360 122.569 121.223 -0.023 0.000 2.079 43 L HA 0.048 4.386 4.340 -0.004 0.000 0.210 43 L C 2.046 178.920 176.870 0.007 0.000 1.081 43 L CA 2.928 57.765 54.840 -0.005 0.000 0.752 43 L CB -0.897 41.139 42.059 -0.039 0.000 0.896 43 L HN 1.081 nan 8.230 nan 0.000 0.433 44 T N -4.576 109.971 114.554 -0.011 0.000 3.091 44 T HA 0.325 4.672 4.350 -0.004 0.000 0.277 44 T C 0.310 175.001 174.700 -0.016 0.000 0.996 44 T CA -0.444 61.647 62.100 -0.015 0.000 0.897 44 T CB -0.615 68.238 68.868 -0.025 0.000 1.109 44 T HN 0.326 nan 8.240 nan 0.000 0.534 45 N N -0.243 118.447 118.700 -0.016 0.000 2.240 45 N HA 0.602 5.339 4.740 -0.004 0.000 0.302 45 N C -1.128 174.366 175.510 -0.027 0.000 1.106 45 N CA -0.820 52.217 53.050 -0.022 0.000 0.778 45 N CB 1.650 40.122 38.487 -0.024 0.000 1.431 45 N HN 0.132 nan 8.380 nan 0.000 0.479 46 c N 1.655 120.233 118.600 -0.036 0.000 2.534 46 c HA 0.418 4.985 4.570 -0.004 0.000 0.385 46 c C -1.842 172.203 174.090 -0.075 0.000 1.264 46 c CA -0.848 55.449 56.329 -0.054 0.000 2.342 46 c CB 0.061 42.531 42.510 -0.067 0.000 2.564 46 c HN 0.580 nan 8.230 nan 0.000 0.603 47 P HA 0.249 nan 4.420 nan 0.000 0.272 47 P C -2.574 174.613 177.300 -0.189 0.000 1.230 47 P CA -0.845 62.179 63.100 -0.126 0.000 0.788 47 P CB -0.229 31.395 31.700 -0.127 0.000 0.949 48 P HA 0.067 nan 4.420 nan 0.000 0.266 48 P C 0.996 178.174 177.300 -0.203 0.000 1.195 48 P CA 1.199 64.223 63.100 -0.127 0.000 0.768 48 P CB 0.062 31.721 31.700 -0.068 0.000 0.838 49 G N 1.179 109.898 108.800 -0.135 0.000 2.253 49 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.251 49 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.251 49 G C 0.459 175.254 174.900 -0.174 0.000 0.998 49 G CA 0.509 45.561 45.100 -0.080 0.000 0.621 49 G HN 0.834 nan 8.290 nan 0.000 0.524 50 T N -1.076 113.238 114.554 -0.401 0.000 2.847 50 T HA 0.693 5.041 4.350 -0.004 0.000 0.279 50 T C -0.214 174.401 174.700 -0.141 0.000 0.984 50 T CA -0.391 61.493 62.100 -0.360 0.000 0.988 50 T CB 2.047 70.624 68.868 -0.485 0.000 1.040 50 T HN 0.177 nan 8.240 nan 0.000 0.528 51 K N 1.290 121.641 120.400 -0.081 0.000 2.244 51 K HA 0.479 4.797 4.320 -0.004 0.000 0.260 51 K C -0.880 175.703 176.600 -0.027 0.000 0.951 51 K CA -0.971 55.296 56.287 -0.035 0.000 0.826 51 K CB 1.831 34.329 32.500 -0.004 0.000 1.108 51 K HN 0.604 nan 8.250 nan 0.000 0.433 52 L N 2.510 123.724 121.223 -0.015 0.000 2.281 52 L HA 0.342 4.680 4.340 -0.004 0.000 0.285 52 L C -0.116 176.770 176.870 0.026 0.000 1.074 52 L CA -0.014 54.826 54.840 -0.001 0.000 0.817 52 L CB 0.595 42.651 42.059 -0.005 0.000 1.168 52 L HN 0.777 nan 8.230 nan 0.000 0.434 53 A N 3.238 126.086 122.820 0.046 0.000 2.366 53 A HA 0.478 4.796 4.320 -0.004 0.000 0.249 53 A C 1.091 178.722 177.584 0.079 0.000 1.084 53 A CA 0.310 52.396 52.037 0.083 0.000 0.794 53 A CB 0.174 19.248 19.000 0.123 0.000 1.034 53 A HN 0.944 nan 8.150 nan 0.000 0.491 54 T N -1.519 113.094 114.554 0.099 0.000 3.018 54 T HA 0.478 4.826 4.350 -0.004 0.000 0.246 54 T C 0.784 175.521 174.700 0.062 0.000 1.026 54 T CA 0.704 62.844 62.100 0.067 0.000 1.081 54 T CB -0.264 68.640 68.868 0.061 0.000 0.970 54 T HN 1.237 nan 8.240 nan 0.000 0.475 55 A N 1.536 124.435 122.820 0.131 0.000 2.293 55 A HA 0.826 5.144 4.320 -0.004 0.000 0.302 55 A C 0.318 177.924 177.584 0.037 0.000 1.119 55 A CA -0.171 51.920 52.037 0.089 0.000 0.823 55 A CB 0.889 20.026 19.000 0.229 0.000 1.097 55 A HN 1.007 nan 8.150 nan 0.000 0.491 59 A N 0.444 123.480 122.820 0.359 0.000 2.589 59 A HA 0.885 5.203 4.320 -0.004 0.000 0.296 59 A C -0.614 177.114 177.584 0.241 0.000 1.062 59 A CA 0.137 52.376 52.037 0.336 0.000 0.686 59 A CB 1.631 20.853 19.000 0.369 0.000 1.282 59 A HN 2.231 nan 8.150 nan 0.000 0.404 60 S N 0.611 116.417 115.700 0.177 0.000 2.411 60 S HA 0.498 4.966 4.470 -0.004 0.000 0.294 60 S C -0.324 174.411 174.600 0.225 0.000 1.115 60 S CA -0.323 57.982 58.200 0.175 0.000 1.071 60 S CB -0.799 62.465 63.200 0.107 0.000 0.967 60 S HN 0.847 nan 8.310 nan 0.000 0.488 61 c N 5.600 124.395 118.600 0.326 0.000 2.355 61 c HA 0.430 4.997 4.570 -0.004 0.000 0.332 61 c C -0.251 174.164 174.090 0.541 0.000 1.255 61 c CA -0.985 55.612 56.329 0.448 0.000 1.792 61 c CB -0.263 42.534 42.510 0.478 0.000 2.300 61 c HN 0.890 nan 8.230 nan 0.000 0.515 62 Y N 3.580 124.085 120.300 0.340 0.000 2.359 62 Y HA 0.274 4.822 4.550 -0.004 0.000 0.334 62 Y C 0.369 176.288 175.900 0.032 0.000 1.058 62 Y CA 0.181 58.379 58.100 0.163 0.000 1.244 62 Y CB 0.234 38.761 38.460 0.111 0.000 1.187 62 Y HN 0.732 nan 8.280 nan 0.000 0.510 63 N N 8.871 127.026 118.700 -0.910 0.000 2.462 63 N HA 0.237 4.975 4.740 -0.004 0.000 0.242 63 N C -2.069 172.667 175.510 -1.291 0.000 1.010 63 N CA -2.551 49.617 53.050 -1.469 0.000 0.939 63 N CB 1.371 38.878 38.487 -1.634 0.000 1.127 63 N HN 0.433 nan 8.380 nan 0.000 0.509 64 P HA -0.075 nan 4.420 nan 0.000 0.222 64 P C 0.868 177.936 177.300 -0.386 0.000 1.147 64 P CA 1.017 63.798 63.100 -0.532 0.000 0.790 64 P CB 0.442 32.021 31.700 -0.202 0.000 0.780 65 T N 0.951 115.239 114.554 -0.444 0.000 2.732 65 T HA -0.100 4.248 4.350 -0.004 0.000 0.261 65 T C 1.170 175.730 174.700 -0.232 0.000 1.040 65 T CA 2.040 63.974 62.100 -0.278 0.000 1.145 65 T CB -0.585 68.132 68.868 -0.252 0.000 0.866 65 T HN 0.347 nan 8.240 nan 0.000 0.427 66 D N -0.517 119.710 120.400 -0.288 0.000 2.398 66 D HA 0.264 4.901 4.640 -0.004 0.000 0.210 66 D C 1.344 177.533 176.300 -0.185 0.000 1.094 66 D CA 0.533 54.426 54.000 -0.178 0.000 0.839 66 D CB -0.551 40.187 40.800 -0.105 0.000 0.963 66 D HN 0.396 nan 8.370 nan 0.000 0.506 67 G N 0.157 108.767 108.800 -0.316 0.000 2.168 67 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.257 67 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.257 67 G C 0.040 174.853 174.900 -0.145 0.000 0.997 67 G CA 0.264 45.231 45.100 -0.222 0.000 0.708 67 G HN 0.389 nan 8.290 nan 0.000 0.520 68 Q N -0.178 119.465 119.800 -0.262 0.000 2.215 68 Q HA 0.661 4.999 4.340 -0.004 0.000 0.256 68 Q C -0.254 175.588 176.000 -0.264 0.000 0.972 68 Q CA -0.365 55.290 55.803 -0.247 0.000 0.889 68 Q CB 1.828 30.342 28.738 -0.373 0.000 1.281 68 Q HN 0.198 nan 8.270 nan 0.000 0.456 69 S N 1.196 116.761 115.700 -0.225 0.000 2.437 69 S HA 0.579 5.047 4.470 -0.004 0.000 0.305 69 S C -1.082 173.406 174.600 -0.187 0.000 1.109 69 S CA -0.455 57.724 58.200 -0.035 0.000 1.099 69 S CB 0.305 63.553 63.200 0.081 0.000 1.004 69 S HN 0.296 nan 8.310 nan 0.000 0.475 70 Y N 1.282 121.686 120.300 0.173 0.000 2.509 70 Y HA 0.558 5.106 4.550 -0.004 0.000 0.341 70 Y C -0.187 175.811 175.900 0.162 0.000 1.038 70 Y CA -1.171 57.038 58.100 0.180 0.000 1.089 70 Y CB 0.870 39.498 38.460 0.279 0.000 1.241 70 Y HN 0.437 nan 8.280 nan 0.000 0.468 71 L N 4.226 125.598 121.223 0.248 0.000 2.281 71 L HA 0.395 4.733 4.340 -0.004 0.000 0.285 71 L C -1.023 175.891 176.870 0.074 0.000 1.074 71 L CA -0.169 54.761 54.840 0.149 0.000 0.817 71 L CB -0.101 42.020 42.059 0.104 0.000 1.168 71 L HN 0.378 nan 8.230 nan 0.000 0.434 72 I N 4.939 125.498 120.570 -0.019 0.000 2.359 72 I HA 0.418 4.586 4.170 -0.004 0.000 0.294 72 I C 0.306 176.191 176.117 -0.388 0.000 0.987 72 I CA -0.637 60.501 61.300 -0.271 0.000 1.225 72 I CB 1.301 39.004 38.000 -0.494 0.000 1.366 72 I HN 0.677 nan 8.210 nan 0.000 0.466 73 A N 6.885 129.492 122.820 -0.354 0.000 2.280 73 A HA 0.454 4.771 4.320 -0.004 0.000 0.320 73 A C -0.922 176.483 177.584 -0.299 0.000 1.366 73 A CA -0.400 51.480 52.037 -0.261 0.000 0.938 73 A CB -0.304 18.606 19.000 -0.151 0.000 1.157 73 A HN 0.530 nan 8.150 nan 0.000 0.536 74 Y N 2.659 122.945 120.300 -0.023 0.000 2.570 74 Y HA 0.170 4.718 4.550 -0.004 0.000 0.336 74 Y C 0.991 176.926 175.900 0.059 0.000 1.284 74 Y CA 0.222 58.342 58.100 0.033 0.000 1.761 74 Y CB -0.237 38.267 38.460 0.072 0.000 1.724 74 Y HN 0.575 nan 8.280 nan 0.000 0.455 75 R N 1.432 122.006 120.500 0.123 0.000 2.390 75 R HA 0.179 4.517 4.340 -0.004 0.000 0.291 75 R C -0.571 175.829 176.300 0.166 0.000 1.070 75 R CA -0.587 55.591 56.100 0.130 0.000 1.014 75 R CB 0.644 30.978 30.300 0.056 0.000 1.007 75 R HN 0.374 nan 8.270 nan 0.000 0.466 76 D N 1.249 121.769 120.400 0.200 0.000 2.294 76 D HA 0.183 4.820 4.640 -0.004 0.000 0.250 76 D C -0.369 175.952 176.300 0.035 0.000 1.058 76 D CA -0.335 53.753 54.000 0.148 0.000 0.950 76 D CB 1.324 42.267 40.800 0.239 0.000 1.158 76 D HN 0.426 nan 8.370 nan 0.000 0.453 77 c N 1.679 120.243 118.600 -0.060 0.000 2.295 77 c HA 0.561 5.129 4.570 -0.004 0.000 0.331 77 c C 0.490 174.522 174.090 -0.095 0.000 1.280 77 c CA -0.695 55.593 56.329 -0.069 0.000 1.746 77 c CB -0.434 42.036 42.510 -0.066 0.000 2.328 77 c HN 0.562 nan 8.230 nan 0.000 0.521 78 c N 0.876 119.443 118.600 -0.056 0.000 2.871 78 c HA 0.930 5.497 4.570 -0.004 0.000 0.351 78 c C 1.200 175.301 174.090 0.018 0.000 1.338 78 c CA 0.423 56.739 56.329 -0.022 0.000 1.686 78 c CB 0.672 43.179 42.510 -0.006 0.000 2.135 78 c HN 1.237 nan 8.230 nan 0.000 0.476 79 G N -0.395 108.444 108.800 0.063 0.000 2.132 79 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.234 79 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.234 79 G C -0.697 174.341 174.900 0.230 0.000 0.989 79 G CA 0.425 45.590 45.100 0.108 0.000 0.676 79 G HN 0.668 nan 8.290 nan 0.000 0.522 80 Y N -0.703 119.552 120.300 -0.075 0.000 2.588 80 Y HA 0.640 5.189 4.550 -0.001 0.000 0.343 80 Y C 0.156 176.069 175.900 0.020 0.000 1.065 80 Y CA -1.602 56.443 58.100 -0.091 0.000 1.038 80 Y CB 1.430 39.696 38.460 -0.324 0.000 1.297 80 Y HN 0.120 nan 8.280 nan 0.000 0.467 81 N N 0.352 119.135 118.700 0.140 0.000 2.444 81 N HA 0.104 4.842 4.740 -0.004 0.000 0.255 81 N C -0.747 174.920 175.510 0.260 0.000 1.255 81 N CA -0.050 53.084 53.050 0.139 0.000 0.933 81 N CB 1.054 39.577 38.487 0.060 0.000 1.143 81 N HN 0.543 nan 8.380 nan 0.000 0.453 82 V N 2.376 122.402 119.914 0.188 0.000 2.720 82 V HA -0.088 4.030 4.120 -0.004 0.000 0.307 82 V C 1.737 177.887 176.094 0.093 0.000 1.071 82 V CA 1.114 63.505 62.300 0.151 0.000 1.199 82 V CB 0.222 32.151 31.823 0.178 0.000 0.900 82 V HN 0.923 nan 8.190 nan 0.000 0.494 83 S N 4.592 120.221 115.700 -0.119 0.000 2.370 83 S HA -0.010 4.457 4.470 -0.004 0.000 0.226 83 S C 1.702 176.300 174.600 -0.004 0.000 1.033 83 S CA 1.436 59.577 58.200 -0.098 0.000 1.011 83 S CB -0.690 62.285 63.200 -0.375 0.000 0.852 83 S HN 2.615 nan 8.310 nan 0.000 0.457 84 G N 1.031 109.825 108.800 -0.010 0.000 2.179 84 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.260 84 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.260 84 G C 0.104 175.003 174.900 -0.001 0.000 0.977 84 G CA 0.247 45.353 45.100 0.009 0.000 0.641 84 G HN 0.701 nan 8.290 nan 0.000 0.533 85 R N -1.182 119.306 120.500 -0.020 0.000 2.589 85 R HA 0.562 4.900 4.340 -0.004 0.000 0.293 85 R C 0.747 177.032 176.300 -0.025 0.000 0.963 85 R CA -0.228 55.863 56.100 -0.016 0.000 0.905 85 R CB 1.290 31.582 30.300 -0.013 0.000 1.144 85 R HN 0.639 nan 8.270 nan 0.000 0.459 86 c N 2.142 120.735 118.600 -0.012 0.000 3.514 86 c HA -0.072 4.496 4.570 -0.004 0.000 0.286 86 c C -1.834 172.245 174.090 -0.018 0.000 1.302 86 c CA -0.724 55.598 56.329 -0.011 0.000 2.239 86 c CB -2.298 40.200 42.510 -0.020 0.000 1.429 86 c HN 0.647 nan 8.230 nan 0.000 0.565 87 P HA 0.529 nan 4.420 nan 0.000 0.279 87 P C -0.189 177.104 177.300 -0.011 0.000 1.239 87 P CA 0.168 63.261 63.100 -0.011 0.000 0.789 87 P CB 1.074 32.770 31.700 -0.006 0.000 0.933 88 c N 2.915 121.497 118.600 -0.030 0.000 3.170 88 c HA 0.629 5.197 4.570 -0.004 0.000 0.319 88 c C -0.832 173.220 174.090 -0.063 0.000 1.260 88 c CA -0.389 55.925 56.329 -0.024 0.000 1.374 88 c CB 1.635 44.133 42.510 -0.020 0.000 1.739 88 c HN 0.586 nan 8.230 nan 0.000 0.479 89 L N 3.944 125.131 121.223 -0.061 0.000 2.555 89 L HA 0.573 4.911 4.340 -0.004 0.000 0.264 89 L C -1.405 175.385 176.870 -0.134 0.000 0.972 89 L CA 0.089 54.865 54.840 -0.107 0.000 0.876 89 L CB 0.646 42.651 42.059 -0.089 0.000 1.216 89 L HN 0.732 nan 8.230 nan 0.000 0.415 90 N N 2.091 120.658 118.700 -0.221 0.000 2.292 90 N HA 0.718 5.455 4.740 -0.004 0.000 0.303 90 N C -0.445 174.872 175.510 -0.322 0.000 1.140 90 N CA -0.084 52.753 53.050 -0.355 0.000 0.788 90 N CB 2.287 40.406 38.487 -0.614 0.000 1.361 90 N HN 0.554 nan 8.380 nan 0.000 0.489 91 T N -2.500 111.872 114.554 -0.303 0.000 3.748 91 T HA 0.194 4.542 4.350 -0.004 0.000 0.281 91 T C -0.459 174.134 174.700 -0.179 0.000 0.977 91 T CA -0.628 61.349 62.100 -0.205 0.000 1.056 91 T CB -0.023 68.765 68.868 -0.133 0.000 1.138 91 T HN 0.138 nan 8.240 nan 0.000 0.498 92 E N 1.700 121.762 120.200 -0.231 0.000 2.292 92 E HA 0.383 4.730 4.350 -0.004 0.000 0.265 92 E C 1.434 177.979 176.600 -0.093 0.000 1.093 92 E CA 0.870 57.187 56.400 -0.139 0.000 0.922 92 E CB 0.509 30.131 29.700 -0.129 0.000 1.001 92 E HN 0.831 nan 8.360 nan 0.000 0.444 93 G N 3.339 112.082 108.800 -0.095 0.000 2.162 93 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.260 93 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.260 93 G C 0.331 175.142 174.900 -0.148 0.000 0.976 93 G CA 0.348 45.361 45.100 -0.145 0.000 0.655 93 G HN 0.509 nan 8.290 nan 0.000 0.533 94 E N 0.245 120.394 120.200 -0.084 0.000 2.324 94 E HA 0.393 4.741 4.350 -0.004 0.000 0.271 94 E C 0.027 176.607 176.600 -0.034 0.000 1.028 94 E CA -0.237 56.145 56.400 -0.030 0.000 0.890 94 E CB 0.391 30.065 29.700 -0.044 0.000 1.004 94 E HN 0.170 nan 8.360 nan 0.000 0.431 95 L N 6.004 127.233 121.223 0.009 0.000 2.331 95 L HA 0.470 4.808 4.340 -0.004 0.000 0.268 95 L C -2.050 174.769 176.870 -0.085 0.000 1.015 95 L CA -2.282 52.531 54.840 -0.046 0.000 0.807 95 L CB 0.683 42.730 42.059 -0.020 0.000 1.293 95 L HN 0.472 nan 8.230 nan 0.000 0.451 96 P HA -0.002 nan 4.420 nan 0.000 0.271 96 P C 0.935 178.108 177.300 -0.211 0.000 1.244 96 P CA -0.178 62.798 63.100 -0.207 0.000 0.793 96 P CB 0.526 32.072 31.700 -0.257 0.000 0.984 97 V N 1.469 121.352 119.914 -0.051 0.000 2.688 97 V HA -0.238 3.879 4.120 -0.004 0.000 0.256 97 V C 1.459 177.586 176.094 0.056 0.000 1.084 97 V CA 1.797 64.109 62.300 0.021 0.000 1.103 97 V CB -1.508 30.349 31.823 0.056 0.000 0.688 97 V HN 0.573 nan 8.190 nan 0.000 0.480 98 Y N -0.569 119.768 120.300 0.062 0.000 2.578 98 Y HA 0.355 4.903 4.550 -0.004 0.000 0.297 98 Y C 1.254 177.199 175.900 0.074 0.000 1.176 98 Y CA -0.236 57.898 58.100 0.058 0.000 1.315 98 Y CB -0.163 38.322 38.460 0.043 0.000 1.031 98 Y HN 0.044 nan 8.280 nan 0.000 0.524 99 R N 1.811 122.219 120.500 -0.153 0.000 2.738 99 R HA 0.219 4.557 4.340 -0.004 0.000 0.280 99 R C -2.237 174.079 176.300 0.026 0.000 1.456 99 R CA -1.966 54.104 56.100 -0.050 0.000 1.612 99 R CB 0.232 30.473 30.300 -0.098 0.000 1.286 99 R HN 0.202 nan 8.270 nan 0.000 0.660 100 P HA -0.240 nan 4.420 nan 0.000 0.217 100 P C 0.988 178.391 177.300 0.172 0.000 1.148 100 P CA 1.340 64.565 63.100 0.208 0.000 0.834 100 P CB 0.340 32.194 31.700 0.256 0.000 0.783 101 E N -0.126 120.020 120.200 -0.091 0.000 2.219 101 E HA -0.181 4.167 4.350 -0.004 0.000 0.198 101 E C 0.802 177.103 176.600 -0.499 0.000 0.998 101 E CA 1.198 57.354 56.400 -0.406 0.000 0.818 101 E CB -0.924 28.390 29.700 -0.645 0.000 0.741 101 E HN 0.314 nan 8.360 nan 0.000 0.477 102 F N 0.650 120.625 119.950 0.043 0.000 2.724 102 F HA 0.448 4.973 4.527 -0.003 0.000 0.310 102 F C 0.624 176.467 175.800 0.072 0.000 1.107 102 F CA -0.536 57.488 58.000 0.040 0.000 1.218 102 F CB 0.674 39.677 39.000 0.004 0.000 1.042 102 F HN -0.018 nan 8.300 nan 0.000 0.540 103 A N 1.154 124.143 122.820 0.281 0.000 2.301 103 A HA 0.387 4.705 4.320 -0.004 0.000 0.298 103 A C 0.818 178.584 177.584 0.303 0.000 1.185 103 A CA -0.439 51.734 52.037 0.226 0.000 0.830 103 A CB -0.022 19.081 19.000 0.170 0.000 1.112 103 A HN 0.560 nan 8.150 nan 0.000 0.508 104 N N 0.962 119.749 118.700 0.145 0.000 2.204 104 N HA 0.010 4.748 4.740 -0.004 0.000 0.219 104 N C -0.794 174.699 175.510 -0.029 0.000 1.151 104 N CA -0.310 52.806 53.050 0.110 0.000 0.867 104 N CB 0.492 38.979 38.487 -0.000 0.000 1.043 104 N HN 0.530 nan 8.380 nan 0.000 0.516 105 D N 0.911 121.271 120.400 -0.067 0.000 2.333 105 D HA 0.156 4.793 4.640 -0.004 0.000 0.208 105 D C 0.698 176.869 176.300 -0.214 0.000 0.984 105 D CA 0.113 54.034 54.000 -0.133 0.000 0.873 105 D CB 0.825 41.565 40.800 -0.101 0.000 0.935 105 D HN 0.386 nan 8.370 nan 0.000 0.521 106 I N 2.002 122.396 120.570 -0.294 0.000 2.634 106 I HA -0.056 4.111 4.170 -0.004 0.000 0.284 106 I C 0.536 176.258 176.117 -0.658 0.000 1.124 106 I CA -0.287 60.678 61.300 -0.557 0.000 1.417 106 I CB 1.038 38.468 38.000 -0.951 0.000 1.396 106 I HN -0.240 nan 8.210 nan 0.000 0.571 107 I N 6.126 126.382 120.570 -0.523 0.000 2.329 107 I HA -0.028 4.140 4.170 -0.004 0.000 0.295 107 I C -0.246 175.604 176.117 -0.444 0.000 1.109 107 I CA -0.125 60.965 61.300 -0.349 0.000 1.297 107 I CB -0.424 37.437 38.000 -0.231 0.000 1.433 107 I HN 0.591 nan 8.210 nan 0.000 0.509 108 W N 5.825 127.115 121.300 -0.017 0.000 1.438 108 W HA 0.184 4.842 4.660 -0.003 0.000 0.455 108 W C 0.809 177.302 176.519 -0.044 0.000 0.656 108 W CA -0.558 56.791 57.345 0.007 0.000 2.049 108 W CB 0.446 29.971 29.460 0.108 0.000 1.683 108 W HN 0.557 nan 8.180 nan 0.000 0.228 109 c N 0.674 119.224 118.600 -0.083 0.000 3.183 109 c HA 0.199 4.766 4.570 -0.004 0.000 0.285 109 c C 0.814 174.869 174.090 -0.059 0.000 1.313 109 c CA -0.679 55.607 56.329 -0.071 0.000 1.711 109 c CB -1.407 41.025 42.510 -0.130 0.000 2.135 109 c HN 0.216 nan 8.230 nan 0.000 0.651 110 F N 1.377 121.439 119.950 0.187 0.000 2.607 110 F HA 0.388 4.912 4.527 -0.004 0.000 0.374 110 F C 1.603 177.471 175.800 0.113 0.000 1.104 110 F CA 1.885 59.972 58.000 0.146 0.000 1.296 110 F CB -0.186 38.930 39.000 0.193 0.000 1.085 110 F HN 0.413 nan 8.300 nan 0.000 0.584 111 G N 0.970 109.927 108.800 0.261 0.000 2.217 111 G HA2 -0.130 3.827 3.960 -0.004 0.000 0.246 111 G HA3 -0.130 3.827 3.960 -0.004 0.000 0.246 111 G C 0.317 175.277 174.900 0.101 0.000 0.990 111 G CA -0.244 44.950 45.100 0.156 0.000 0.627 111 G HN 1.095 nan 8.290 nan 0.000 0.522 112 A N 0.448 123.322 122.820 0.090 0.000 2.445 112 A HA 0.544 4.862 4.320 -0.004 0.000 0.242 112 A C 0.646 178.257 177.584 0.045 0.000 1.075 112 A CA 0.851 52.920 52.037 0.053 0.000 0.777 112 A CB 0.264 19.285 19.000 0.034 0.000 1.013 112 A HN 0.785 nan 8.150 nan 0.000 0.493 113 E N 0.749 120.968 120.200 0.031 0.000 2.418 113 E HA 0.067 4.414 4.350 -0.004 0.000 0.261 113 E C -0.503 176.113 176.600 0.026 0.000 1.070 113 E CA 0.376 56.792 56.400 0.027 0.000 0.931 113 E CB 0.164 29.875 29.700 0.017 0.000 0.954 113 E HN 0.662 nan 8.360 nan 0.000 0.439 114 D N 2.529 122.944 120.400 0.026 0.000 3.012 114 D HA -0.208 4.430 4.640 -0.004 0.000 0.222 114 D C -0.584 175.732 176.300 0.027 0.000 1.167 114 D CA 1.335 55.349 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 0.709 nan 8.370 nan 0.000 0.421 115 D N -2.434 117.987 120.400 0.036 0.000 2.811 115 D HA -0.208 4.430 4.640 -0.004 0.000 0.231 115 D C 0.442 176.758 176.300 0.025 0.000 1.157 115 D CA 1.306 55.331 54.000 0.042 0.000 0.716 115 D CB -1.458 39.368 40.800 0.043 0.000 1.077 115 D HN 0.694 nan 8.370 nan 0.000 0.428 116 A N 0.129 122.962 122.820 0.021 0.000 2.524 116 A HA 0.260 4.578 4.320 -0.004 0.000 0.250 116 A C 1.337 178.915 177.584 -0.010 0.000 1.078 116 A CA 0.452 52.496 52.037 0.012 0.000 0.761 116 A CB 0.338 19.350 19.000 0.019 0.000 1.012 116 A HN 0.188 nan 8.150 nan 0.000 0.500 117 M N 1.916 121.504 119.600 -0.020 0.000 2.289 117 M HA 0.073 4.551 4.480 -0.004 0.000 0.335 117 M C 0.678 176.961 176.300 -0.030 0.000 0.961 117 M CA 0.350 55.612 55.300 -0.062 0.000 1.018 117 M CB -0.502 32.047 32.600 -0.085 0.000 1.678 117 M HN 0.812 nan 8.290 nan 0.000 0.589 118 T N -1.101 113.461 114.554 0.012 0.000 2.910 118 T HA 0.341 4.689 4.350 -0.004 0.000 0.293 118 T C -0.595 174.160 174.700 0.092 0.000 1.015 118 T CA -0.364 61.768 62.100 0.053 0.000 1.094 118 T CB 1.447 70.348 68.868 0.055 0.000 0.968 118 T HN 0.180 nan 8.240 nan 0.000 0.521 119 Y N 1.784 122.096 120.300 0.020 0.000 2.336 119 Y HA 0.341 4.888 4.550 -0.005 0.000 0.335 119 Y C 0.938 176.902 175.900 0.108 0.000 1.046 119 Y CA -0.358 57.764 58.100 0.037 0.000 1.198 119 Y CB 0.921 39.374 38.460 -0.011 0.000 1.182 119 Y HN 0.995 nan 8.280 nan 0.000 0.502 120 H N 4.067 122.679 119.070 -0.763 0.000 2.338 120 H HA 0.283 4.837 4.556 -0.003 0.000 0.291 120 H C -0.152 174.755 175.328 -0.701 0.000 0.989 120 H CA 0.920 56.675 56.048 -0.487 0.000 1.281 120 H CB 0.442 30.050 29.762 -0.256 0.000 1.484 120 H HN 0.711 nan 8.280 nan 0.000 0.576 121 c N -1.634 116.384 118.600 -0.969 0.000 3.284 121 c HA 0.748 5.315 4.570 -0.004 0.000 0.348 121 c C -0.915 173.010 174.090 -0.275 0.000 1.448 121 c CA -0.563 55.420 56.329 -0.577 0.000 1.223 121 c CB 1.407 43.684 42.510 -0.388 0.000 1.588 121 c HN 0.408 nan 8.230 nan 0.000 0.451 122 T N 1.613 116.171 114.554 0.007 0.000 2.876 122 T HA 0.688 5.036 4.350 -0.004 0.000 0.289 122 T C -0.210 174.548 174.700 0.096 0.000 1.014 122 T CA -0.280 61.897 62.100 0.128 0.000 0.986 122 T CB 1.214 70.238 68.868 0.261 0.000 1.021 122 T HN 0.954 nan 8.240 nan 0.000 0.458 123 I N -0.788 119.846 120.570 0.107 0.000 2.793 123 I HA 0.760 4.928 4.170 -0.004 0.000 0.313 123 I C -0.077 176.099 176.117 0.098 0.000 0.998 123 I CA -0.729 60.618 61.300 0.079 0.000 1.140 123 I CB 1.823 39.840 38.000 0.028 0.000 1.327 123 I HN 0.412 nan 8.210 nan 0.000 0.491 124 S N 3.581 119.321 115.700 0.066 0.000 2.143 124 S HA 0.364 4.832 4.470 -0.004 0.000 0.188 124 S C -2.407 172.106 174.600 -0.146 0.000 1.431 124 S CA -0.913 57.263 58.200 -0.040 0.000 1.253 124 S CB -0.155 63.139 63.200 0.155 0.000 1.137 124 S HN 0.574 nan 8.310 nan 0.000 0.457 125 P HA 0.368 nan 4.420 nan 0.000 0.282 125 P C -0.485 176.727 177.300 -0.146 0.000 1.249 125 P CA -0.479 62.549 63.100 -0.121 0.000 0.806 125 P CB 1.019 32.672 31.700 -0.079 0.000 0.984 126 I N 2.539 123.051 120.570 -0.096 0.000 2.395 126 I HA 0.045 4.213 4.170 -0.004 0.000 0.289 126 I C 1.584 177.699 176.117 -0.002 0.000 1.023 126 I CA -0.321 60.957 61.300 -0.037 0.000 1.350 126 I CB 1.469 39.464 38.000 -0.008 0.000 1.409 126 I HN 0.195 nan 8.210 nan 0.000 0.507 127 V N 2.235 122.160 119.914 0.017 0.000 3.528 127 V HA 0.683 4.801 4.120 -0.004 0.000 0.294 127 V C 0.513 176.638 176.094 0.051 0.000 1.404 127 V CA 0.328 62.637 62.300 0.015 0.000 1.065 127 V CB -0.215 31.598 31.823 -0.017 0.000 0.904 127 V HN 0.940 nan 8.190 nan 0.000 0.435 128 G N -0.320 108.544 108.800 0.108 0.000 2.336 128 G HA2 0.253 4.210 3.960 -0.004 0.000 0.300 128 G HA3 0.253 4.210 3.960 -0.004 0.000 0.300 128 G C -1.554 173.438 174.900 0.154 0.000 1.375 128 G CA -0.975 44.195 45.100 0.117 0.000 0.885 128 G HN 0.147 nan 8.290 nan 0.000 0.599 129 K N -0.095 120.344 120.400 0.066 0.000 2.185 129 K HA 0.678 4.995 4.320 -0.004 0.000 0.271 129 K C 0.628 177.205 176.600 -0.037 0.000 1.013 129 K CA 0.301 56.544 56.287 -0.072 0.000 0.943 129 K CB 1.525 33.943 32.500 -0.136 0.000 0.998 129 K HN 0.789 nan 8.250 nan 0.000 0.468 130 A N 1.781 124.563 122.820 -0.063 0.000 3.791 130 A HA 0.580 4.898 4.320 -0.004 0.000 0.159 130 A C -0.347 177.223 177.584 -0.024 0.000 1.359 130 A CA -0.336 51.700 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 0.000 115.701 115.700 0.002 0.000 2.498 131 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 131 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 131 S CB 0.000 63.202 63.200 0.003 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517