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 1d5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDYTVHIVD DEEPVRKSLA FMLTMNGFAV KMHQSAEAFL AFAPDVRNGV DATA SEQUENCE LVTXLRMPDM SGVELLRNLG DLKINIPSIV ITGHGDVPMA VEAMKAGAVD DATA SEQUENCE FIEKPFEDTV IIEAIERASE HLV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 Q N 1.627 121.479 119.800 0.087 0.000 2.256 2 Q HA 0.514 4.854 4.340 0.000 0.000 0.257 2 Q C -1.410 174.682 176.000 0.153 0.000 0.936 2 Q CA -0.496 55.402 55.803 0.158 0.000 0.903 2 Q CB 1.482 30.371 28.738 0.251 0.000 1.263 2 Q HN 0.640 nan 8.270 nan 0.000 0.440 3 D N 3.494 123.972 120.400 0.129 0.000 2.639 3 D HA 0.137 4.777 4.640 0.000 0.000 0.233 3 D C -1.294 175.089 176.300 0.138 0.000 1.161 3 D CA -0.144 53.894 54.000 0.063 0.000 1.003 3 D CB -0.352 40.476 40.800 0.046 0.000 1.034 3 D HN 0.350 nan 8.370 nan 0.000 0.514 4 Y N -1.232 119.109 120.300 0.069 0.000 2.568 4 Y HA 0.779 5.329 4.550 0.000 0.000 0.327 4 Y C -0.203 175.764 175.900 0.112 0.000 1.163 4 Y CA -1.231 56.931 58.100 0.103 0.000 1.219 4 Y CB 0.808 39.338 38.460 0.117 0.000 1.308 4 Y HN -0.154 nan 8.280 nan 0.000 0.503 5 T N 1.773 116.491 114.554 0.273 0.000 2.841 5 T HA 0.510 4.860 4.350 0.000 0.000 0.283 5 T C -1.108 173.670 174.700 0.130 0.000 1.000 5 T CA -0.721 61.430 62.100 0.084 0.000 0.977 5 T CB 1.436 70.305 68.868 0.002 0.000 0.979 5 T HN 0.582 nan 8.240 nan 0.000 0.446 6 V N 4.780 124.703 119.914 0.015 0.000 2.364 6 V HA 0.285 4.405 4.120 0.000 0.000 0.272 6 V C 0.039 176.067 176.094 -0.110 0.000 1.036 6 V CA -0.759 61.562 62.300 0.035 0.000 0.880 6 V CB 0.288 32.096 31.823 -0.027 0.000 0.991 6 V HN 0.825 nan 8.190 nan 0.000 0.460 7 H N 5.486 124.612 119.070 0.093 0.000 2.552 7 H HA 0.496 5.052 4.556 0.000 0.000 0.311 7 H C -0.452 174.848 175.328 -0.047 0.000 1.071 7 H CA -0.295 55.816 56.048 0.106 0.000 1.307 7 H CB 1.833 31.659 29.762 0.108 0.000 1.416 7 H HN 0.491 nan 8.280 nan 0.000 0.464 8 I N 3.856 124.506 120.570 0.132 0.000 2.336 8 I HA 0.183 4.353 4.170 0.000 0.000 0.292 8 I C -0.105 176.048 176.117 0.059 0.000 0.991 8 I CA -0.737 60.585 61.300 0.037 0.000 1.227 8 I CB 1.593 39.607 38.000 0.023 0.000 1.366 8 I HN 0.146 nan 8.210 nan 0.000 0.466 9 V N 5.320 125.212 119.914 -0.038 0.000 2.487 9 V HA 0.581 4.701 4.120 0.000 0.000 0.298 9 V C -0.733 175.362 176.094 0.002 0.000 1.028 9 V CA -0.377 61.915 62.300 -0.013 0.000 0.860 9 V CB 1.939 33.699 31.823 -0.106 0.000 0.991 9 V HN 0.722 nan 8.190 nan 0.000 0.427 10 D N 2.515 122.933 120.400 0.031 0.000 2.625 10 D HA 0.067 4.707 4.640 0.000 0.000 0.203 10 D C 0.415 176.734 176.300 0.032 0.000 1.230 10 D CA -0.237 53.777 54.000 0.024 0.000 0.784 10 D CB 1.925 42.736 40.800 0.018 0.000 1.936 10 D HN 0.677 nan 8.370 nan 0.000 0.522 11 D N 1.869 122.286 120.400 0.029 0.000 2.218 11 D HA -0.154 4.486 4.640 0.000 0.000 0.204 11 D C -0.140 176.172 176.300 0.019 0.000 0.976 11 D CA 0.727 54.743 54.000 0.027 0.000 0.853 11 D CB 0.323 41.135 40.800 0.021 0.000 0.939 11 D HN 0.404 nan 8.370 nan 0.000 0.481 12 E N 1.095 121.304 120.200 0.016 0.000 2.105 12 E HA 0.067 4.418 4.350 0.000 0.000 0.285 12 E C 0.850 177.456 176.600 0.010 0.000 1.055 12 E CA -0.212 56.195 56.400 0.010 0.000 0.843 12 E CB 1.484 31.189 29.700 0.009 0.000 1.067 12 E HN 0.261 nan 8.360 nan 0.000 0.398 13 E N 5.017 125.221 120.200 0.007 0.000 2.070 13 E HA -0.191 4.159 4.350 0.000 0.000 0.197 13 E C -0.891 175.709 176.600 0.000 0.000 1.004 13 E CA 1.358 57.761 56.400 0.004 0.000 0.805 13 E CB -0.326 29.374 29.700 -0.001 0.000 0.744 13 E HN 0.348 nan 8.360 nan 0.000 0.451 14 P HA -0.171 nan 4.420 nan 0.000 0.215 14 P C 1.513 178.810 177.300 -0.005 0.000 1.157 14 P CA 1.248 64.342 63.100 -0.010 0.000 0.874 14 P CB 0.028 31.720 31.700 -0.013 0.000 0.790 15 V N -0.139 119.773 119.914 -0.002 0.000 2.307 15 V HA -0.223 3.897 4.120 0.000 0.000 0.245 15 V C 2.680 178.779 176.094 0.009 0.000 1.045 15 V CA 1.749 64.048 62.300 -0.002 0.000 1.024 15 V CB -0.998 30.825 31.823 -0.001 0.000 0.651 15 V HN 0.060 nan 8.190 nan 0.000 0.449 16 R N 0.435 120.942 120.500 0.013 0.000 2.094 16 R HA -0.254 4.086 4.340 0.000 0.000 0.239 16 R C 2.383 178.697 176.300 0.024 0.000 1.137 16 R CA 2.206 58.317 56.100 0.019 0.000 0.943 16 R CB -0.217 30.094 30.300 0.019 0.000 0.850 16 R HN 0.473 nan 8.270 nan 0.000 0.433 17 K N 0.072 120.485 120.400 0.021 0.000 2.025 17 K HA -0.106 4.214 4.320 0.000 0.000 0.207 17 K C 2.277 178.921 176.600 0.073 0.000 1.049 17 K CA 1.794 58.102 56.287 0.035 0.000 0.933 17 K CB -0.151 32.355 32.500 0.010 0.000 0.714 17 K HN 0.312 nan 8.250 nan 0.000 0.438 18 S N 1.481 117.214 115.700 0.054 0.000 2.368 18 S HA -0.159 4.311 4.470 0.000 0.000 0.225 18 S C 2.048 176.719 174.600 0.120 0.000 1.030 18 S CA 1.081 59.337 58.200 0.093 0.000 0.999 18 S CB -0.426 62.799 63.200 0.040 0.000 0.844 18 S HN 0.219 nan 8.310 nan 0.000 0.459 19 L N 2.183 123.444 121.223 0.063 0.000 2.056 19 L HA 0.231 4.572 4.340 0.000 0.000 0.207 19 L C 2.671 179.562 176.870 0.035 0.000 1.078 19 L CA 1.653 56.521 54.840 0.046 0.000 0.749 19 L CB -1.411 40.667 42.059 0.032 0.000 0.901 19 L HN 0.369 nan 8.230 nan 0.000 0.433 20 A N -0.808 122.041 122.820 0.050 0.000 1.902 20 A HA -0.249 4.071 4.320 0.000 0.000 0.217 20 A C 2.265 179.887 177.584 0.062 0.000 1.181 20 A CA 1.817 53.876 52.037 0.037 0.000 0.623 20 A CB -1.176 17.848 19.000 0.040 0.000 0.818 20 A HN 0.566 nan 8.150 nan 0.000 0.443 21 F N -0.066 119.878 119.950 -0.011 0.000 2.075 21 F HA -0.182 4.345 4.527 0.000 0.000 0.297 21 F C 2.244 178.049 175.800 0.010 0.000 1.113 21 F CA 2.205 60.204 58.000 -0.002 0.000 1.218 21 F CB -0.274 38.723 39.000 -0.006 0.000 0.984 21 F HN 0.233 nan 8.300 nan 0.000 0.472 22 M N 0.628 120.142 119.600 -0.142 0.000 2.073 22 M HA -0.227 4.253 4.480 0.000 0.000 0.258 22 M C 2.166 178.356 176.300 -0.183 0.000 1.070 22 M CA 1.982 57.153 55.300 -0.215 0.000 1.103 22 M CB -1.056 31.540 32.600 -0.006 0.000 1.321 22 M HN 0.379 nan 8.290 nan 0.000 0.405 23 L N -0.930 120.229 121.223 -0.107 0.000 2.093 23 L HA -0.200 4.140 4.340 0.000 0.000 0.208 23 L C 2.326 179.218 176.870 0.037 0.000 1.085 23 L CA 1.527 56.329 54.840 -0.063 0.000 0.755 23 L CB -1.164 40.776 42.059 -0.198 0.000 0.904 23 L HN 0.299 nan 8.230 nan 0.000 0.435 24 T N -0.349 114.164 114.554 -0.068 0.000 2.720 24 T HA -0.166 4.184 4.350 0.000 0.000 0.268 24 T C 1.895 176.519 174.700 -0.126 0.000 1.037 24 T CA 1.180 63.241 62.100 -0.066 0.000 1.144 24 T CB -0.096 68.727 68.868 -0.075 0.000 0.864 24 T HN 0.135 nan 8.240 nan 0.000 0.444 25 M N 1.491 120.916 119.600 -0.293 0.000 2.549 25 M HA 0.052 4.532 4.480 0.000 0.000 0.260 25 M C 1.091 177.315 176.300 -0.126 0.000 1.076 25 M CA 0.877 56.000 55.300 -0.295 0.000 1.090 25 M CB -0.746 31.527 32.600 -0.545 0.000 1.418 25 M HN 0.189 nan 8.290 nan 0.000 0.486 26 N N -0.106 118.580 118.700 -0.022 0.000 2.273 26 N HA 0.201 4.942 4.740 0.000 0.000 0.231 26 N C 1.010 176.495 175.510 -0.042 0.000 1.134 26 N CA 0.603 53.681 53.050 0.047 0.000 0.856 26 N CB 0.809 39.419 38.487 0.204 0.000 1.068 26 N HN 0.490 nan 8.380 nan 0.000 0.510 27 G N 0.704 109.457 108.800 -0.079 0.000 2.179 27 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 27 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 27 G C -0.008 174.740 174.900 -0.252 0.000 0.977 27 G CA -0.213 44.775 45.100 -0.186 0.000 0.641 27 G HN 0.280 nan 8.290 nan 0.000 0.533 28 F N 1.598 121.466 119.950 -0.136 0.000 2.429 28 F HA 0.608 5.135 4.527 0.000 0.000 0.348 28 F C 1.050 176.747 175.800 -0.172 0.000 1.109 28 F CA -0.011 57.880 58.000 -0.182 0.000 1.232 28 F CB 1.166 40.079 39.000 -0.144 0.000 1.157 28 F HN 0.284 nan 8.300 nan 0.000 0.564 29 A N 3.209 126.015 122.820 -0.023 0.000 2.409 29 A HA 0.592 4.912 4.320 0.000 0.000 0.267 29 A C -0.667 176.898 177.584 -0.031 0.000 1.127 29 A CA -0.382 51.625 52.037 -0.049 0.000 0.795 29 A CB 0.013 18.962 19.000 -0.086 0.000 1.061 29 A HN 0.554 nan 8.150 nan 0.000 0.502 30 V N 2.790 122.679 119.914 -0.042 0.000 2.823 30 V HA 0.606 4.726 4.120 0.000 0.000 0.312 30 V C -0.093 175.942 176.094 -0.098 0.000 1.072 30 V CA -0.772 61.486 62.300 -0.070 0.000 0.937 30 V CB 2.074 33.874 31.823 -0.038 0.000 1.013 30 V HN 0.934 nan 8.190 nan 0.000 0.430 31 K N 3.922 124.241 120.400 -0.135 0.000 2.507 31 K HA 0.647 4.967 4.320 0.000 0.000 0.251 31 K C -1.142 175.400 176.600 -0.098 0.000 0.943 31 K CA -0.607 55.598 56.287 -0.135 0.000 0.794 31 K CB 1.759 34.175 32.500 -0.140 0.000 1.188 31 K HN 0.698 nan 8.250 nan 0.000 0.428 32 M N 3.197 122.701 119.600 -0.160 0.000 2.342 32 M HA 0.326 4.807 4.480 0.000 0.000 0.332 32 M C -0.378 175.731 176.300 -0.319 0.000 1.166 32 M CA -0.457 54.776 55.300 -0.111 0.000 1.086 32 M CB 1.156 33.718 32.600 -0.063 0.000 1.541 32 M HN 0.497 nan 8.290 nan 0.000 0.462 33 H N 1.185 120.277 119.070 0.036 0.000 2.679 33 H HA 0.215 4.771 4.556 0.000 0.000 0.360 33 H C -0.268 175.087 175.328 0.045 0.000 1.105 33 H CA -0.477 55.608 56.048 0.062 0.000 1.196 33 H CB 1.937 31.795 29.762 0.159 0.000 1.636 33 H HN 0.728 nan 8.280 nan 0.000 0.531 34 Q N 1.103 120.983 119.800 0.132 0.000 2.123 34 Q HA -0.001 4.339 4.340 0.000 0.000 0.199 34 Q C 0.397 176.454 176.000 0.095 0.000 0.966 34 Q CA 0.972 56.826 55.803 0.085 0.000 0.845 34 Q CB 0.423 29.194 28.738 0.055 0.000 0.907 34 Q HN 0.585 nan 8.270 nan 0.000 0.439 35 S N -2.515 113.262 115.700 0.129 0.000 2.651 35 S HA 0.632 5.102 4.470 0.000 0.000 0.279 35 S C 0.251 174.935 174.600 0.140 0.000 1.148 35 S CA -0.419 57.845 58.200 0.107 0.000 0.837 35 S CB 1.433 64.682 63.200 0.082 0.000 1.138 35 S HN 0.067 nan 8.310 nan 0.000 0.478 36 A N 0.436 123.323 122.820 0.111 0.000 1.969 36 A HA 0.020 4.341 4.320 0.000 0.000 0.218 36 A C 1.939 179.610 177.584 0.144 0.000 1.169 36 A CA 1.625 53.742 52.037 0.134 0.000 0.635 36 A CB -1.066 17.988 19.000 0.091 0.000 0.810 36 A HN 0.969 nan 8.150 nan 0.000 0.445 37 E N 0.080 120.342 120.200 0.102 0.000 2.051 37 E HA -0.145 4.205 4.350 0.000 0.000 0.192 37 E C 2.142 178.799 176.600 0.094 0.000 0.991 37 E CA 1.077 57.525 56.400 0.080 0.000 0.799 37 E CB -0.258 29.478 29.700 0.060 0.000 0.748 37 E HN 0.529 nan 8.360 nan 0.000 0.449 38 A N 0.610 123.506 122.820 0.125 0.000 1.877 38 A HA -0.192 4.128 4.320 0.000 0.000 0.216 38 A C 2.014 179.713 177.584 0.192 0.000 1.186 38 A CA 1.418 53.547 52.037 0.154 0.000 0.620 38 A CB -0.914 18.191 19.000 0.175 0.000 0.822 38 A HN 0.516 nan 8.150 nan 0.000 0.443 39 F N 0.029 120.010 119.950 0.051 0.000 2.186 39 F HA -0.099 4.429 4.527 0.000 0.000 0.299 39 F C 1.815 177.612 175.800 -0.006 0.000 1.090 39 F CA 1.462 59.410 58.000 -0.087 0.000 1.307 39 F CB -0.293 38.544 39.000 -0.272 0.000 1.019 39 F HN 0.199 nan 8.300 nan 0.000 0.489 40 L N 0.902 122.092 121.223 -0.056 0.000 2.012 40 L HA -0.078 4.263 4.340 0.000 0.000 0.210 40 L C 2.482 179.257 176.870 -0.158 0.000 1.073 40 L CA 2.163 56.927 54.840 -0.127 0.000 0.748 40 L CB -1.479 40.579 42.059 -0.000 0.000 0.891 40 L HN 0.155 nan 8.230 nan 0.000 0.431 41 A N -1.327 121.459 122.820 -0.057 0.000 1.940 41 A HA -0.274 4.046 4.320 0.000 0.000 0.219 41 A C 2.240 179.804 177.584 -0.033 0.000 1.176 41 A CA 1.977 54.000 52.037 -0.023 0.000 0.631 41 A CB -1.067 17.956 19.000 0.039 0.000 0.814 41 A HN 0.556 nan 8.150 nan 0.000 0.446 42 F N 0.374 120.192 119.950 -0.221 0.000 2.416 42 F HA 0.264 4.791 4.527 0.000 0.000 0.296 42 F C 2.355 177.920 175.800 -0.392 0.000 1.099 42 F CA 0.411 58.274 58.000 -0.229 0.000 1.427 42 F CB -0.277 38.651 39.000 -0.120 0.000 1.079 42 F HN 0.245 nan 8.300 nan 0.000 0.536 43 A N 2.013 124.444 122.820 -0.648 0.000 1.927 43 A HA -0.215 4.105 4.320 0.000 0.000 0.220 43 A C -0.169 177.123 177.584 -0.487 0.000 1.185 43 A CA 2.071 53.669 52.037 -0.730 0.000 0.639 43 A CB -2.402 16.228 19.000 -0.616 0.000 0.820 43 A HN 0.393 nan 8.150 nan 0.000 0.451 44 P HA -0.124 nan 4.420 nan 0.000 0.223 44 P C 0.084 177.196 177.300 -0.314 0.000 1.144 44 P CA 1.290 64.228 63.100 -0.269 0.000 0.783 44 P CB -0.126 31.460 31.700 -0.189 0.000 0.771 45 D N -0.737 119.355 120.400 -0.512 0.000 2.354 45 D HA 0.041 4.681 4.640 0.000 0.000 0.209 45 D C 0.598 176.608 176.300 -0.485 0.000 1.015 45 D CA 0.117 53.807 54.000 -0.517 0.000 0.867 45 D CB 0.263 40.666 40.800 -0.663 0.000 0.933 45 D HN 0.025 nan 8.370 nan 0.000 0.520 46 V N 2.486 122.090 119.914 -0.516 0.000 2.673 46 V HA 0.039 4.159 4.120 0.000 0.000 0.303 46 V C 0.603 176.656 176.094 -0.068 0.000 1.046 46 V CA 0.271 62.429 62.300 -0.236 0.000 1.126 46 V CB 0.708 32.405 31.823 -0.210 0.000 0.934 46 V HN -0.001 nan 8.190 nan 0.000 0.487 47 R N 4.024 124.555 120.500 0.052 0.000 2.532 47 R HA 0.374 4.714 4.340 0.000 0.000 0.297 47 R C -0.033 176.356 176.300 0.148 0.000 0.984 47 R CA -0.785 55.357 56.100 0.070 0.000 0.884 47 R CB 1.244 31.577 30.300 0.055 0.000 1.182 47 R HN 0.845 nan 8.270 nan 0.000 0.442 48 N N 0.493 119.275 118.700 0.137 0.000 2.725 48 N HA -0.157 4.583 4.740 0.000 0.000 0.251 48 N C -0.270 175.409 175.510 0.281 0.000 1.031 48 N CA 1.532 54.692 53.050 0.183 0.000 0.720 48 N CB -0.469 38.128 38.487 0.184 0.000 0.930 48 N HN 0.858 nan 8.380 nan 0.000 0.543 49 G N -0.939 108.035 108.800 0.289 0.000 2.453 49 G HA2 0.661 4.621 3.960 0.000 0.000 0.323 49 G HA3 0.661 4.621 3.960 0.000 0.000 0.323 49 G C -0.361 174.739 174.900 0.334 0.000 1.198 49 G CA -0.381 44.983 45.100 0.440 0.000 0.959 49 G HN 0.092 nan 8.290 nan 0.000 0.482 50 V N 1.399 121.535 119.914 0.369 0.000 2.604 50 V HA 0.518 4.638 4.120 0.000 0.000 0.305 50 V C -0.616 175.592 176.094 0.189 0.000 1.043 50 V CA -0.774 61.653 62.300 0.211 0.000 0.888 50 V CB 1.692 33.611 31.823 0.159 0.000 0.995 50 V HN 0.717 nan 8.190 nan 0.000 0.429 51 L N 5.897 127.160 121.223 0.066 0.000 2.307 51 L HA 0.754 5.094 4.340 0.000 0.000 0.284 51 L C -0.717 176.102 176.870 -0.084 0.000 1.023 51 L CA 0.079 54.872 54.840 -0.078 0.000 0.810 51 L CB 1.773 43.722 42.059 -0.183 0.000 1.231 51 L HN 0.418 nan 8.230 nan 0.000 0.423 52 V N 4.988 124.833 119.914 -0.115 0.000 2.380 52 V HA 0.519 4.639 4.120 0.000 0.000 0.286 52 V C 0.045 176.074 176.094 -0.109 0.000 1.015 52 V CA -0.231 62.014 62.300 -0.093 0.000 0.834 52 V CB 1.278 33.056 31.823 -0.075 0.000 1.009 52 V HN 0.952 nan 8.190 nan 0.000 0.428 56 R N 2.531 123.055 120.500 0.040 0.000 2.419 56 R HA 0.481 4.821 4.340 0.000 0.000 0.305 56 R C -0.751 175.545 176.300 -0.006 0.000 1.242 56 R CA 0.248 56.354 56.100 0.009 0.000 1.105 56 R CB -0.059 30.216 30.300 -0.043 0.000 1.116 56 R HN 0.333 nan 8.270 nan 0.000 0.523 57 M N 3.803 123.407 119.600 0.006 0.000 2.321 57 M HA 0.282 4.762 4.480 0.000 0.000 0.315 57 M C -1.156 175.148 176.300 0.006 0.000 1.052 57 M CA -2.036 53.269 55.300 0.007 0.000 0.936 57 M CB 2.425 35.037 32.600 0.020 0.000 1.639 57 M HN 0.033 nan 8.290 nan 0.000 0.433 58 P HA -0.245 nan 4.420 nan 0.000 0.219 58 P C 0.174 177.480 177.300 0.009 0.000 1.158 58 P CA 1.885 64.986 63.100 0.002 0.000 0.895 58 P CB 0.183 31.884 31.700 0.002 0.000 0.792 59 D N -1.486 118.924 120.400 0.017 0.000 2.323 59 D HA 0.143 4.783 4.640 0.000 0.000 0.218 59 D C 1.202 177.516 176.300 0.023 0.000 0.973 59 D CA 0.531 54.542 54.000 0.019 0.000 0.890 59 D CB 0.373 41.187 40.800 0.023 0.000 1.011 59 D HN 0.242 nan 8.370 nan 0.000 0.499 60 M N 1.135 120.752 119.600 0.029 0.000 2.271 60 M HA 0.202 4.682 4.480 0.000 0.000 0.285 60 M C -0.917 175.404 176.300 0.035 0.000 1.059 60 M CA -0.432 54.888 55.300 0.033 0.000 0.940 60 M CB 2.222 34.846 32.600 0.041 0.000 1.636 60 M HN -0.123 nan 8.290 nan 0.000 0.460 61 S N 2.802 118.524 115.700 0.035 0.000 2.614 61 S HA 0.418 4.888 4.470 0.000 0.000 0.265 61 S C 1.111 175.739 174.600 0.047 0.000 1.303 61 S CA 0.008 58.232 58.200 0.040 0.000 1.000 61 S CB 1.244 64.471 63.200 0.046 0.000 0.935 61 S HN 0.948 nan 8.310 nan 0.000 0.551 62 G N 0.548 109.377 108.800 0.049 0.000 2.469 62 G HA2 -0.159 3.801 3.960 0.000 0.000 0.220 62 G HA3 -0.159 3.801 3.960 0.000 0.000 0.220 62 G C 1.200 176.137 174.900 0.061 0.000 1.136 62 G CA 0.878 46.005 45.100 0.045 0.000 0.759 62 G HN 0.643 nan 8.290 nan 0.000 0.562 63 V N 0.712 120.673 119.914 0.079 0.000 2.427 63 V HA -0.136 3.984 4.120 0.000 0.000 0.248 63 V C 2.714 178.840 176.094 0.053 0.000 1.051 63 V CA 2.158 64.505 62.300 0.077 0.000 1.048 63 V CB -0.320 31.555 31.823 0.086 0.000 0.666 63 V HN 0.526 nan 8.190 nan 0.000 0.456 64 E N -0.196 120.033 120.200 0.048 0.000 2.106 64 E HA -0.234 4.116 4.350 0.000 0.000 0.192 64 E C 2.139 178.765 176.600 0.043 0.000 0.984 64 E CA 1.194 57.617 56.400 0.039 0.000 0.806 64 E CB -0.251 29.470 29.700 0.034 0.000 0.750 64 E HN 0.421 nan 8.360 nan 0.000 0.458 65 L N 1.467 122.722 121.223 0.053 0.000 2.012 65 L HA -0.194 4.146 4.340 0.000 0.000 0.210 65 L C 2.076 178.987 176.870 0.069 0.000 1.073 65 L CA 1.671 56.553 54.840 0.070 0.000 0.748 65 L CB -0.529 41.579 42.059 0.082 0.000 0.891 65 L HN 0.114 nan 8.230 nan 0.000 0.431 66 L N -0.973 120.285 121.223 0.059 0.000 2.083 66 L HA -0.204 4.136 4.340 0.000 0.000 0.209 66 L C 2.787 179.678 176.870 0.036 0.000 1.083 66 L CA 1.307 56.177 54.840 0.050 0.000 0.752 66 L CB -0.581 41.505 42.059 0.044 0.000 0.899 66 L HN 0.291 nan 8.230 nan 0.000 0.433 67 R N 0.184 120.702 120.500 0.031 0.000 2.075 67 R HA -0.118 4.222 4.340 0.000 0.000 0.232 67 R C 2.043 178.353 176.300 0.016 0.000 1.126 67 R CA 1.632 57.743 56.100 0.019 0.000 0.963 67 R CB -0.399 29.911 30.300 0.017 0.000 0.858 67 R HN 0.512 nan 8.270 nan 0.000 0.435 68 N N 0.522 119.236 118.700 0.023 0.000 2.104 68 N HA -0.151 4.590 4.740 0.000 0.000 0.190 68 N C 1.815 177.332 175.510 0.010 0.000 1.024 68 N CA 0.859 53.919 53.050 0.016 0.000 0.853 68 N CB -0.074 38.427 38.487 0.024 0.000 1.008 68 N HN 0.123 nan 8.380 nan 0.000 0.424 69 L N 0.302 121.539 121.223 0.023 0.000 2.083 69 L HA -0.097 4.243 4.340 0.000 0.000 0.209 69 L C 2.597 179.468 176.870 0.001 0.000 1.083 69 L CA 1.111 55.960 54.840 0.014 0.000 0.752 69 L CB -0.811 41.277 42.059 0.048 0.000 0.899 69 L HN 0.293 nan 8.230 nan 0.000 0.433 70 G N -0.275 108.528 108.800 0.005 0.000 2.421 70 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 70 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 70 G C 1.145 176.041 174.900 -0.008 0.000 1.171 70 G CA 0.840 45.938 45.100 -0.003 0.000 0.775 70 G HN 0.306 nan 8.290 nan 0.000 0.543 71 D N 0.632 121.028 120.400 -0.006 0.000 2.133 71 D HA -0.116 4.524 4.640 0.000 0.000 0.195 71 D C 2.669 178.960 176.300 -0.015 0.000 0.997 71 D CA 1.561 55.556 54.000 -0.009 0.000 0.840 71 D CB -0.630 40.166 40.800 -0.006 0.000 0.947 71 D HN 0.298 nan 8.370 nan 0.000 0.452 72 L N 0.040 121.251 121.223 -0.019 0.000 2.610 72 L HA 0.331 4.671 4.340 0.000 0.000 0.232 72 L C 1.631 178.483 176.870 -0.031 0.000 1.149 72 L CA 1.229 56.051 54.840 -0.030 0.000 0.872 72 L CB -2.004 40.029 42.059 -0.042 0.000 0.992 72 L HN 0.312 nan 8.230 nan 0.000 0.447 73 K N -0.371 120.015 120.400 -0.023 0.000 3.451 73 K HA -0.212 4.108 4.320 0.000 0.000 0.273 73 K C 0.774 177.357 176.600 -0.028 0.000 0.944 73 K CA 1.588 57.862 56.287 -0.022 0.000 0.734 73 K CB -3.061 29.426 32.500 -0.021 0.000 1.437 73 K HN 0.826 nan 8.250 nan 0.000 0.454 74 I N -0.308 120.244 120.570 -0.030 0.000 2.512 74 I HA 0.092 4.262 4.170 0.000 0.000 0.247 74 I C 1.452 177.555 176.117 -0.023 0.000 1.094 74 I CA 1.109 62.386 61.300 -0.038 0.000 1.427 74 I CB -0.124 37.843 38.000 -0.055 0.000 1.149 74 I HN 1.259 nan 8.210 nan 0.000 0.438 75 N N 1.975 120.669 118.700 -0.011 0.000 2.483 75 N HA -0.127 4.613 4.740 0.000 0.000 0.280 75 N C -0.591 174.926 175.510 0.011 0.000 1.315 75 N CA 0.545 53.592 53.050 -0.006 0.000 0.637 75 N CB -2.350 36.131 38.487 -0.011 0.000 0.893 75 N HN 0.358 nan 8.380 nan 0.000 0.535 76 I N 1.270 121.857 120.570 0.028 0.000 2.468 76 I HA 0.365 4.536 4.170 0.000 0.000 0.284 76 I C -2.348 173.796 176.117 0.046 0.000 1.038 76 I CA -2.015 59.322 61.300 0.061 0.000 1.083 76 I CB 2.362 40.434 38.000 0.120 0.000 1.223 76 I HN 0.257 nan 8.210 nan 0.000 0.443 77 P HA 0.012 nan 4.420 nan 0.000 0.260 77 P C -0.870 176.448 177.300 0.029 0.000 1.172 77 P CA 0.530 63.642 63.100 0.019 0.000 0.760 77 P CB 0.434 32.180 31.700 0.077 0.000 0.773 78 S N 2.633 118.337 115.700 0.007 0.000 2.536 78 S HA 0.637 5.107 4.470 0.000 0.000 0.287 78 S C -0.327 174.271 174.600 -0.002 0.000 1.101 78 S CA -0.560 57.640 58.200 0.001 0.000 0.950 78 S CB 1.085 64.288 63.200 0.004 0.000 1.056 78 S HN 0.233 nan 8.310 nan 0.000 0.481 79 I N 2.005 122.561 120.570 -0.024 0.000 2.465 79 I HA 0.466 4.636 4.170 0.000 0.000 0.291 79 I C -0.909 175.173 176.117 -0.058 0.000 1.014 79 I CA -0.882 60.396 61.300 -0.037 0.000 1.093 79 I CB 1.939 39.896 38.000 -0.071 0.000 1.267 79 I HN 0.267 nan 8.210 nan 0.000 0.431 80 V N 6.699 126.576 119.914 -0.062 0.000 2.427 80 V HA 0.517 4.637 4.120 0.000 0.000 0.286 80 V C -0.047 175.875 176.094 -0.286 0.000 1.034 80 V CA -0.567 61.656 62.300 -0.129 0.000 0.893 80 V CB 1.564 33.354 31.823 -0.056 0.000 0.982 80 V HN 0.548 nan 8.190 nan 0.000 0.452 81 I N 1.629 122.069 120.570 -0.217 0.000 2.569 81 I HA 0.939 5.109 4.170 0.000 0.000 0.296 81 I C -0.477 175.543 176.117 -0.161 0.000 1.028 81 I CA -0.340 60.859 61.300 -0.169 0.000 1.082 81 I CB 2.450 40.486 38.000 0.060 0.000 1.264 81 I HN 0.589 nan 8.210 nan 0.000 0.429 82 T N 2.288 116.746 114.554 -0.160 0.000 2.957 82 T HA 0.523 4.873 4.350 0.000 0.000 0.336 82 T C 0.188 174.853 174.700 -0.058 0.000 1.462 82 T CA -0.034 62.012 62.100 -0.089 0.000 1.073 82 T CB 1.617 70.405 68.868 -0.133 0.000 1.319 82 T HN 0.969 nan 8.240 nan 0.000 0.485 83 G N 0.915 109.682 108.800 -0.055 0.000 3.126 83 G HA2 0.235 4.195 3.960 0.000 0.000 0.224 83 G HA3 0.235 4.195 3.960 0.000 0.000 0.224 83 G C 0.012 174.616 174.900 -0.493 0.000 1.142 83 G CA -0.119 44.821 45.100 -0.267 0.000 0.759 83 G HN 0.751 nan 8.290 nan 0.000 0.550 84 H N -0.590 118.492 119.070 0.020 0.000 2.616 84 H HA 0.458 5.014 4.556 0.000 0.000 0.229 84 H C 0.831 176.211 175.328 0.087 0.000 1.418 84 H CA -0.431 55.643 56.048 0.044 0.000 1.248 84 H CB 0.676 30.457 29.762 0.032 0.000 1.822 84 H HN 0.229 nan 8.280 nan 0.000 0.522 85 G N 0.142 109.059 108.800 0.195 0.000 2.552 85 G HA2 0.555 4.516 3.960 0.000 0.000 0.318 85 G HA3 0.555 4.516 3.960 0.000 0.000 0.318 85 G C -0.774 174.264 174.900 0.230 0.000 1.240 85 G CA -0.549 44.742 45.100 0.318 0.000 1.002 85 G HN 0.424 nan 8.290 nan 0.000 0.493 86 D N -3.073 117.447 120.400 0.201 0.000 2.671 86 D HA 0.222 4.862 4.640 0.000 0.000 0.273 86 D C 0.770 177.056 176.300 -0.023 0.000 1.264 86 D CA -0.649 53.399 54.000 0.080 0.000 0.788 86 D CB 0.835 41.670 40.800 0.059 0.000 1.324 86 D HN 0.207 nan 8.370 nan 0.000 0.424 87 V N 0.114 120.005 119.914 -0.038 0.000 2.252 87 V HA -0.125 3.995 4.120 0.000 0.000 0.249 87 V C -0.956 175.056 176.094 -0.136 0.000 1.056 87 V CA 2.379 64.623 62.300 -0.093 0.000 1.022 87 V CB -1.510 30.282 31.823 -0.052 0.000 0.641 87 V HN 0.604 nan 8.190 nan 0.000 0.445 88 P HA -0.176 nan 4.420 nan 0.000 0.214 88 P C 2.032 179.263 177.300 -0.116 0.000 1.163 88 P CA 1.560 64.613 63.100 -0.079 0.000 0.889 88 P CB -0.151 31.526 31.700 -0.037 0.000 0.790 89 M N -1.058 118.478 119.600 -0.107 0.000 2.086 89 M HA -0.117 4.364 4.480 0.000 0.000 0.261 89 M C 2.143 178.215 176.300 -0.379 0.000 1.067 89 M CA 2.046 57.282 55.300 -0.106 0.000 1.116 89 M CB -1.877 30.758 32.600 0.058 0.000 1.348 89 M HN -0.108 nan 8.290 nan 0.000 0.407 90 A N -0.481 121.859 122.820 -0.799 0.000 1.940 90 A HA -0.111 4.209 4.320 0.000 0.000 0.219 90 A C 2.409 179.636 177.584 -0.596 0.000 1.176 90 A CA 1.908 53.091 52.037 -1.423 0.000 0.631 90 A CB -0.961 17.346 19.000 -1.155 0.000 0.814 90 A HN 0.321 nan 8.150 nan 0.000 0.446 91 V N -0.137 119.575 119.914 -0.336 0.000 2.379 91 V HA -0.234 3.886 4.120 0.000 0.000 0.245 91 V C 2.376 178.391 176.094 -0.133 0.000 1.044 91 V CA 2.147 64.337 62.300 -0.184 0.000 1.036 91 V CB -0.791 30.958 31.823 -0.122 0.000 0.664 91 V HN 0.637 nan 8.190 nan 0.000 0.453 92 E N 0.369 120.496 120.200 -0.122 0.000 2.085 92 E HA -0.223 4.127 4.350 0.000 0.000 0.194 92 E C 2.339 178.915 176.600 -0.040 0.000 0.994 92 E CA 1.378 57.741 56.400 -0.062 0.000 0.801 92 E CB -0.341 29.338 29.700 -0.036 0.000 0.743 92 E HN 0.602 nan 8.360 nan 0.000 0.453 93 A N 1.245 124.034 122.820 -0.050 0.000 1.877 93 A HA -0.208 4.113 4.320 0.000 0.000 0.216 93 A C 2.144 179.737 177.584 0.014 0.000 1.186 93 A CA 1.480 53.539 52.037 0.038 0.000 0.620 93 A CB -0.330 18.784 19.000 0.190 0.000 0.822 93 A HN 0.120 nan 8.150 nan 0.000 0.443 94 M N -0.257 119.323 119.600 -0.033 0.000 2.159 94 M HA -0.086 4.394 4.480 0.000 0.000 0.263 94 M C 1.872 178.156 176.300 -0.026 0.000 1.063 94 M CA 1.450 56.736 55.300 -0.024 0.000 1.110 94 M CB -1.257 31.317 32.600 -0.043 0.000 1.374 94 M HN 0.395 nan 8.290 nan 0.000 0.411 95 K N 0.175 120.555 120.400 -0.033 0.000 2.147 95 K HA -0.012 4.308 4.320 0.000 0.000 0.205 95 K C 1.860 178.449 176.600 -0.017 0.000 1.049 95 K CA 1.306 57.577 56.287 -0.027 0.000 0.936 95 K CB -0.166 32.317 32.500 -0.029 0.000 0.722 95 K HN 0.301 nan 8.250 nan 0.000 0.446 96 A N 0.152 122.967 122.820 -0.009 0.000 2.235 96 A HA 0.123 4.443 4.320 0.000 0.000 0.208 96 A C 1.319 178.900 177.584 -0.005 0.000 1.172 96 A CA 1.063 53.100 52.037 -0.001 0.000 0.786 96 A CB -0.212 18.797 19.000 0.014 0.000 0.804 96 A HN 0.440 nan 8.150 nan 0.000 0.479 97 G N -2.436 106.355 108.800 -0.014 0.000 2.168 97 G HA2 0.175 4.136 3.960 0.000 0.000 0.197 97 G HA3 0.175 4.136 3.960 0.000 0.000 0.197 97 G C 0.352 175.232 174.900 -0.033 0.000 0.997 97 G CA 0.050 45.132 45.100 -0.031 0.000 0.658 97 G HN 1.494 nan 8.290 nan 0.000 0.513 98 A N -0.001 122.817 122.820 -0.002 0.000 2.511 98 A HA 0.618 4.938 4.320 0.000 0.000 0.242 98 A C 1.629 179.214 177.584 0.001 0.000 1.069 98 A CA 0.697 52.743 52.037 0.015 0.000 0.763 98 A CB 0.787 19.830 19.000 0.072 0.000 1.001 98 A HN 1.006 nan 8.150 nan 0.000 0.498 99 V N 1.559 121.472 119.914 -0.001 0.000 2.970 99 V HA 0.032 4.152 4.120 0.000 0.000 0.260 99 V C 0.592 176.713 176.094 0.045 0.000 1.100 99 V CA 2.012 64.325 62.300 0.021 0.000 1.122 99 V CB -0.923 30.942 31.823 0.069 0.000 0.721 99 V HN 0.955 nan 8.190 nan 0.000 0.483 100 D N -2.568 117.862 120.400 0.050 0.000 2.783 100 D HA 0.233 4.873 4.640 0.000 0.000 0.253 100 D C -1.876 174.501 176.300 0.128 0.000 1.206 100 D CA -0.475 53.566 54.000 0.068 0.000 0.740 100 D CB 1.807 42.617 40.800 0.016 0.000 1.313 100 D HN -0.071 nan 8.370 nan 0.000 0.427 101 F N 2.669 122.597 119.950 -0.037 0.000 2.612 101 F HA 0.597 5.124 4.527 0.000 0.000 0.332 101 F C -1.280 174.499 175.800 -0.034 0.000 1.167 101 F CA -0.454 57.530 58.000 -0.026 0.000 0.970 101 F CB 0.646 39.640 39.000 -0.010 0.000 1.234 101 F HN 0.222 nan 8.300 nan 0.000 0.453 102 I N 4.998 125.437 120.570 -0.218 0.000 2.509 102 I HA 0.350 4.520 4.170 0.000 0.000 0.293 102 I C -0.627 175.411 176.117 -0.131 0.000 1.020 102 I CA -0.846 60.364 61.300 -0.151 0.000 1.088 102 I CB 2.131 39.950 38.000 -0.301 0.000 1.267 102 I HN 0.502 nan 8.210 nan 0.000 0.430 103 E N 5.161 125.379 120.200 0.029 0.000 2.301 103 E HA 0.329 4.679 4.350 0.000 0.000 0.275 103 E C -0.872 175.865 176.600 0.228 0.000 1.030 103 E CA -0.754 55.694 56.400 0.080 0.000 0.852 103 E CB 1.539 31.292 29.700 0.089 0.000 1.060 103 E HN 0.399 nan 8.360 nan 0.000 0.401 104 K N 2.891 123.359 120.400 0.114 0.000 2.118 104 K HA 0.328 4.648 4.320 0.000 0.000 0.264 104 K C -2.018 174.541 176.600 -0.069 0.000 1.000 104 K CA -1.520 54.747 56.287 -0.034 0.000 0.929 104 K CB 0.419 32.814 32.500 -0.176 0.000 1.021 104 K HN 0.374 nan 8.250 nan 0.000 0.463 105 P HA 0.304 nan 4.420 nan 0.000 0.284 105 P C -1.229 175.991 177.300 -0.134 0.000 1.258 105 P CA -0.444 62.502 63.100 -0.256 0.000 0.824 105 P CB 0.523 32.111 31.700 -0.187 0.000 1.038 106 F N -1.960 117.972 119.950 -0.030 0.000 2.626 106 F HA 0.527 5.054 4.527 0.000 0.000 0.311 106 F C -0.244 175.546 175.800 -0.017 0.000 1.088 106 F CA -1.475 56.512 58.000 -0.023 0.000 0.949 106 F CB 0.664 39.647 39.000 -0.028 0.000 1.322 106 F HN 0.069 nan 8.300 nan 0.000 0.461 107 E N 1.206 121.568 120.200 0.269 0.000 2.390 107 E HA 0.038 4.388 4.350 0.000 0.000 0.261 107 E C 0.200 176.951 176.600 0.252 0.000 1.076 107 E CA 0.059 56.563 56.400 0.173 0.000 0.905 107 E CB 0.776 30.541 29.700 0.109 0.000 0.984 107 E HN 0.644 nan 8.360 nan 0.000 0.427 108 D N 1.371 121.867 120.400 0.160 0.000 2.133 108 D HA -0.153 4.487 4.640 0.000 0.000 0.195 108 D C 1.573 177.939 176.300 0.110 0.000 0.997 108 D CA 1.498 55.585 54.000 0.144 0.000 0.840 108 D CB -0.243 40.607 40.800 0.083 0.000 0.947 108 D HN 0.401 nan 8.370 nan 0.000 0.452 109 T N 0.666 115.273 114.554 0.088 0.000 2.685 109 T HA -0.148 4.202 4.350 0.000 0.000 0.268 109 T C 2.188 176.908 174.700 0.033 0.000 1.034 109 T CA 1.037 63.173 62.100 0.061 0.000 1.149 109 T CB -0.315 68.585 68.868 0.052 0.000 0.860 109 T HN -0.009 nan 8.240 nan 0.000 0.449 110 V N 0.891 120.821 119.914 0.026 0.000 2.261 110 V HA -0.125 3.995 4.120 0.000 0.000 0.246 110 V C 2.314 178.295 176.094 -0.189 0.000 1.047 110 V CA 1.562 63.816 62.300 -0.075 0.000 1.015 110 V CB -0.513 31.251 31.823 -0.099 0.000 0.642 110 V HN 0.398 nan 8.190 nan 0.000 0.446 111 I N -0.426 119.993 120.570 -0.252 0.000 2.315 111 I HA -0.150 4.020 4.170 0.000 0.000 0.248 111 I C 2.049 178.075 176.117 -0.152 0.000 1.117 111 I CA 1.350 62.472 61.300 -0.297 0.000 1.404 111 I CB -0.288 37.572 38.000 -0.233 0.000 1.071 111 I HN 0.187 nan 8.210 nan 0.000 0.419 112 I N 0.392 120.922 120.570 -0.067 0.000 2.127 112 I HA -0.327 3.843 4.170 0.000 0.000 0.241 112 I C 2.341 178.501 176.117 0.071 0.000 1.075 112 I CA 1.748 63.053 61.300 0.008 0.000 1.334 112 I CB -0.565 37.515 38.000 0.134 0.000 1.040 112 I HN 0.281 nan 8.210 nan 0.000 0.405 113 E N 0.872 121.094 120.200 0.038 0.000 2.110 113 E HA -0.215 4.135 4.350 0.000 0.000 0.193 113 E C 2.291 178.895 176.600 0.006 0.000 0.988 113 E CA 1.310 57.731 56.400 0.035 0.000 0.804 113 E CB -0.213 29.494 29.700 0.011 0.000 0.745 113 E HN 0.535 nan 8.360 nan 0.000 0.458 114 A N 1.000 123.794 122.820 -0.044 0.000 1.969 114 A HA -0.125 4.195 4.320 0.000 0.000 0.218 114 A C 2.137 179.703 177.584 -0.029 0.000 1.169 114 A CA 0.869 52.874 52.037 -0.053 0.000 0.635 114 A CB -0.416 18.516 19.000 -0.112 0.000 0.810 114 A HN 0.117 nan 8.150 nan 0.000 0.445 115 I N -0.537 120.016 120.570 -0.028 0.000 2.252 115 I HA -0.228 3.943 4.170 0.000 0.000 0.245 115 I C 2.449 178.623 176.117 0.095 0.000 1.102 115 I CA 1.419 62.727 61.300 0.013 0.000 1.385 115 I CB -0.336 37.620 38.000 -0.075 0.000 1.064 115 I HN 0.384 nan 8.210 nan 0.000 0.414 116 E N 0.401 120.703 120.200 0.169 0.000 2.085 116 E HA -0.246 4.105 4.350 0.000 0.000 0.194 116 E C 2.348 178.948 176.600 0.000 0.000 0.994 116 E CA 1.080 57.577 56.400 0.162 0.000 0.801 116 E CB -0.068 29.734 29.700 0.170 0.000 0.743 116 E HN 0.339 nan 8.360 nan 0.000 0.453 117 R N 0.150 120.641 120.500 -0.014 0.000 2.070 117 R HA -0.113 4.227 4.340 0.000 0.000 0.233 117 R C 2.382 178.612 176.300 -0.116 0.000 1.137 117 R CA 1.237 57.297 56.100 -0.067 0.000 0.945 117 R CB -0.326 29.953 30.300 -0.035 0.000 0.845 117 R HN 0.127 nan 8.270 nan 0.000 0.430 118 A N 0.737 123.538 122.820 -0.032 0.000 2.024 118 A HA -0.190 4.131 4.320 0.000 0.000 0.220 118 A C 2.113 179.665 177.584 -0.053 0.000 1.164 118 A CA 1.979 54.054 52.037 0.062 0.000 0.643 118 A CB -0.549 18.490 19.000 0.066 0.000 0.806 118 A HN 0.534 nan 8.150 nan 0.000 0.451 119 S N -0.079 115.484 115.700 -0.228 0.000 2.423 119 S HA -0.141 4.329 4.470 0.000 0.000 0.231 119 S C 1.409 175.835 174.600 -0.290 0.000 1.014 119 S CA 1.160 59.084 58.200 -0.459 0.000 0.965 119 S CB -0.351 62.187 63.200 -1.104 0.000 0.785 119 S HN 0.584 nan 8.310 nan 0.000 0.495 120 E N 1.288 121.333 120.200 -0.259 0.000 2.265 120 E HA -0.134 4.216 4.350 0.000 0.000 0.196 120 E C 1.491 177.956 176.600 -0.225 0.000 0.996 120 E CA 0.925 57.179 56.400 -0.243 0.000 0.832 120 E CB -0.526 29.000 29.700 -0.291 0.000 0.756 120 E HN 0.740 nan 8.360 nan 0.000 0.491 121 H N -0.003 119.026 119.070 -0.069 0.000 2.547 121 H HA 0.101 4.657 4.556 0.000 0.000 0.272 121 H C 0.679 175.984 175.328 -0.038 0.000 0.989 121 H CA 0.200 56.222 56.048 -0.044 0.000 1.214 121 H CB 0.052 29.793 29.762 -0.035 0.000 1.389 121 H HN 0.068 nan 8.280 nan 0.000 0.577 122 L N 2.629 123.872 121.223 0.034 0.000 2.369 122 L HA 0.047 4.387 4.340 0.000 0.000 0.279 122 L C 0.820 177.704 176.870 0.024 0.000 1.108 122 L CA -0.386 54.469 54.840 0.026 0.000 0.852 122 L CB 0.693 42.751 42.059 -0.002 0.000 1.169 122 L HN -0.090 nan 8.230 nan 0.000 0.452 123 V N 0.000 119.934 119.914 0.033 0.000 2.409 123 V HA 0.000 4.120 4.120 0.000 0.000 0.244 123 V CA 0.000 62.316 62.300 0.027 0.000 1.235 123 V CB 0.000 31.838 31.823 0.025 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556