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 2yxb_1_A DATA FIRST_RESID 18 DATA SEQUENCE RRRYKVLVAK XGLDGHDRGA KVVARALRDA GFEVVYTGLR QTPEQVAXAA DATA SEQUENCE VQEDVDVIGV SILNGAHLHL XKRLXAKLRE LGADDIPVVL GGTIPIPDLE DATA SEQUENCE PLRSLGIREI FLPGTSLGEI IEKVRKLAEE KRXREEAEA 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.291 176.300 -0.014 0.000 0.893 18 R CA 0.000 56.105 56.100 0.009 0.000 0.921 18 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 19 R N 0.775 121.246 120.500 -0.049 0.000 3.676 19 R HA -0.236 4.103 4.340 -0.001 0.000 0.537 19 R C -0.929 175.288 176.300 -0.139 0.000 0.241 19 R CA 1.936 57.983 56.100 -0.089 0.000 1.670 19 R CB -0.514 29.749 30.300 -0.062 0.000 0.948 19 R HN 0.556 nan 8.270 nan 0.000 0.589 20 R N 0.002 120.417 120.500 -0.142 0.000 2.697 20 R HA -0.038 4.301 4.340 -0.001 0.000 0.265 20 R C -0.354 175.896 176.300 -0.082 0.000 1.009 20 R CA 0.596 56.575 56.100 -0.203 0.000 1.099 20 R CB -0.082 30.152 30.300 -0.111 0.000 0.965 20 R HN 0.237 nan 8.270 nan 0.000 0.428 21 Y N 1.502 121.791 120.300 -0.019 0.000 2.597 21 Y HA -0.002 4.547 4.550 -0.002 0.000 0.336 21 Y C 0.802 176.841 175.900 0.233 0.000 1.216 21 Y CA 0.418 58.586 58.100 0.114 0.000 1.463 21 Y CB 0.250 38.808 38.460 0.163 0.000 1.303 21 Y HN 0.322 nan 8.280 nan 0.000 0.576 22 K N 2.387 123.009 120.400 0.369 0.000 2.376 22 K HA 0.682 5.001 4.320 -0.001 0.000 0.257 22 K C -1.891 174.823 176.600 0.190 0.000 0.939 22 K CA -0.585 55.848 56.287 0.244 0.000 0.809 22 K CB 1.181 33.773 32.500 0.155 0.000 1.121 22 K HN 0.478 nan 8.250 nan 0.000 0.425 23 V N 4.982 124.982 119.914 0.144 0.000 2.540 23 V HA 0.327 4.446 4.120 -0.001 0.000 0.302 23 V C -0.543 175.582 176.094 0.051 0.000 1.035 23 V CA -1.098 61.233 62.300 0.052 0.000 0.873 23 V CB 1.686 33.468 31.823 -0.068 0.000 0.992 23 V HN 0.658 nan 8.190 nan 0.000 0.428 24 L N 6.205 127.453 121.223 0.043 0.000 2.265 24 L HA 0.602 4.941 4.340 -0.001 0.000 0.288 24 L C -0.680 176.224 176.870 0.056 0.000 1.058 24 L CA 0.083 54.957 54.840 0.057 0.000 0.809 24 L CB 1.549 43.637 42.059 0.048 0.000 1.179 24 L HN 0.481 nan 8.230 nan 0.000 0.429 25 V N 5.271 125.244 119.914 0.099 0.000 2.398 25 V HA 0.756 4.875 4.120 -0.001 0.000 0.286 25 V C 0.251 176.469 176.094 0.208 0.000 1.026 25 V CA -0.521 61.844 62.300 0.109 0.000 0.868 25 V CB 1.253 33.095 31.823 0.032 0.000 0.982 25 V HN 0.953 nan 8.190 nan 0.000 0.443 26 A N 5.204 128.111 122.820 0.144 0.000 2.449 26 A HA 0.802 5.121 4.320 -0.001 0.000 0.302 26 A C -0.482 177.170 177.584 0.113 0.000 1.048 26 A CA -0.844 51.267 52.037 0.124 0.000 0.708 26 A CB 1.508 20.547 19.000 0.065 0.000 1.274 26 A HN 0.759 nan 8.150 nan 0.000 0.410 30 L N 1.564 122.766 121.223 -0.036 0.000 2.453 30 L HA 0.214 4.553 4.340 -0.001 0.000 0.272 30 L C -0.256 176.596 176.870 -0.031 0.000 1.182 30 L CA -0.175 54.646 54.840 -0.032 0.000 0.858 30 L CB 0.816 42.857 42.059 -0.030 0.000 1.120 30 L HN 0.480 nan 8.230 nan 0.000 0.474 31 D N 2.767 123.143 120.400 -0.040 0.000 2.470 31 D HA 0.338 4.977 4.640 -0.001 0.000 0.226 31 D C 0.179 176.428 176.300 -0.085 0.000 1.196 31 D CA 0.146 54.112 54.000 -0.058 0.000 0.979 31 D CB 0.541 41.305 40.800 -0.059 0.000 1.059 31 D HN 0.649 nan 8.370 nan 0.000 0.515 32 G N 1.640 110.389 108.800 -0.085 0.000 3.211 32 G HA2 0.222 4.181 3.960 -0.001 0.000 0.262 32 G HA3 0.222 4.181 3.960 -0.001 0.000 0.262 32 G C -0.742 174.063 174.900 -0.157 0.000 1.352 32 G CA -0.615 44.414 45.100 -0.118 0.000 1.004 32 G HN 0.405 nan 8.290 nan 0.000 0.559 33 H N 0.976 120.058 119.070 0.020 0.000 2.723 33 H HA 0.221 4.777 4.556 -0.001 0.000 0.294 33 H C -0.843 174.504 175.328 0.033 0.000 1.079 33 H CA -0.007 56.057 56.048 0.026 0.000 1.411 33 H CB 1.639 31.414 29.762 0.022 0.000 1.439 33 H HN 0.323 nan 8.280 nan 0.000 0.474 34 D N 3.958 124.450 120.400 0.152 0.000 2.493 34 D HA 0.077 4.716 4.640 -0.001 0.000 0.235 34 D C 1.061 177.428 176.300 0.112 0.000 1.117 34 D CA -0.482 53.587 54.000 0.114 0.000 0.930 34 D CB 0.324 41.184 40.800 0.100 0.000 1.010 34 D HN 0.459 nan 8.370 nan 0.000 0.514 35 R N 1.921 122.473 120.500 0.087 0.000 2.092 35 R HA -0.018 4.321 4.340 -0.001 0.000 0.231 35 R C 1.950 178.268 176.300 0.029 0.000 1.119 35 R CA 0.911 57.045 56.100 0.056 0.000 0.970 35 R CB -0.675 29.643 30.300 0.031 0.000 0.864 35 R HN 0.386 nan 8.270 nan 0.000 0.440 36 G N 1.667 110.482 108.800 0.025 0.000 2.476 36 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.218 36 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.218 36 G C 1.679 176.559 174.900 -0.033 0.000 1.164 36 G CA 1.256 46.356 45.100 0.000 0.000 0.768 36 G HN 0.438 nan 8.290 nan 0.000 0.560 37 A N 0.442 123.253 122.820 -0.014 0.000 1.873 37 A HA 0.013 4.332 4.320 -0.001 0.000 0.215 37 A C 2.239 179.643 177.584 -0.300 0.000 1.186 37 A CA 2.107 54.097 52.037 -0.078 0.000 0.616 37 A CB -0.435 18.610 19.000 0.074 0.000 0.823 37 A HN 0.389 nan 8.150 nan 0.000 0.442 38 K N -0.368 119.911 120.400 -0.201 0.000 2.097 38 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 38 K C 1.809 178.281 176.600 -0.213 0.000 1.049 38 K CA 1.526 57.651 56.287 -0.270 0.000 0.933 38 K CB -0.217 32.299 32.500 0.027 0.000 0.717 38 K HN 0.265 nan 8.250 nan 0.000 0.442 39 V N 0.446 120.284 119.914 -0.126 0.000 2.358 39 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 39 V C 2.222 178.239 176.094 -0.129 0.000 1.047 39 V CA 1.341 63.584 62.300 -0.096 0.000 1.035 39 V CB -0.073 31.713 31.823 -0.062 0.000 0.658 39 V HN 0.133 nan 8.190 nan 0.000 0.452 40 V N 0.357 120.175 119.914 -0.160 0.000 2.358 40 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 40 V C 2.711 178.686 176.094 -0.199 0.000 1.047 40 V CA 1.926 64.123 62.300 -0.171 0.000 1.035 40 V CB -1.069 30.661 31.823 -0.155 0.000 0.658 40 V HN 0.552 nan 8.190 nan 0.000 0.452 41 A N 0.255 122.896 122.820 -0.297 0.000 1.877 41 A HA -0.258 4.061 4.320 -0.001 0.000 0.216 41 A C 2.448 179.944 177.584 -0.147 0.000 1.186 41 A CA 2.019 53.886 52.037 -0.284 0.000 0.620 41 A CB -0.585 18.054 19.000 -0.602 0.000 0.822 41 A HN 0.434 nan 8.150 nan 0.000 0.443 42 R N -0.097 120.326 120.500 -0.128 0.000 2.115 42 R HA -0.022 4.317 4.340 -0.001 0.000 0.230 42 R C 2.129 178.412 176.300 -0.029 0.000 1.111 42 R CA 1.436 57.506 56.100 -0.049 0.000 0.976 42 R CB -0.476 29.802 30.300 -0.036 0.000 0.870 42 R HN 0.415 nan 8.270 nan 0.000 0.445 43 A N 1.172 123.962 122.820 -0.051 0.000 1.969 43 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 43 A C 2.278 179.865 177.584 0.005 0.000 1.169 43 A CA 0.794 52.813 52.037 -0.030 0.000 0.635 43 A CB -0.340 18.624 19.000 -0.059 0.000 0.810 43 A HN 0.324 nan 8.150 nan 0.000 0.445 44 L N -1.233 119.973 121.223 -0.028 0.000 2.109 44 L HA -0.120 4.220 4.340 -0.001 0.000 0.207 44 L C 2.837 179.828 176.870 0.201 0.000 1.086 44 L CA 1.056 55.904 54.840 0.013 0.000 0.760 44 L CB -0.334 41.611 42.059 -0.190 0.000 0.910 44 L HN 0.341 nan 8.230 nan 0.000 0.437 45 R N -0.201 120.362 120.500 0.106 0.000 2.073 45 R HA -0.125 4.214 4.340 -0.001 0.000 0.229 45 R C 1.803 178.162 176.300 0.099 0.000 1.120 45 R CA 1.341 57.510 56.100 0.116 0.000 0.967 45 R CB -0.282 30.059 30.300 0.069 0.000 0.862 45 R HN 0.284 nan 8.270 nan 0.000 0.436 46 D N 0.667 121.110 120.400 0.071 0.000 2.218 46 D HA -0.103 4.536 4.640 -0.001 0.000 0.204 46 D C 1.083 177.423 176.300 0.066 0.000 0.976 46 D CA 1.152 55.184 54.000 0.053 0.000 0.853 46 D CB -0.021 40.798 40.800 0.032 0.000 0.939 46 D HN 0.241 nan 8.370 nan 0.000 0.481 47 A N -0.462 122.434 122.820 0.127 0.000 2.370 47 A HA 0.487 4.807 4.320 -0.001 0.000 0.238 47 A C 1.623 179.253 177.584 0.077 0.000 1.289 47 A CA 0.657 52.777 52.037 0.137 0.000 0.885 47 A CB -0.363 18.789 19.000 0.253 0.000 0.961 47 A HN 0.194 nan 8.150 nan 0.000 0.499 48 G N -1.557 107.279 108.800 0.060 0.000 2.159 48 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.256 48 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.256 48 G C -0.019 174.815 174.900 -0.110 0.000 0.977 48 G CA 0.200 45.271 45.100 -0.049 0.000 0.652 48 G HN 0.359 nan 8.290 nan 0.000 0.531 49 F N 0.880 120.853 119.950 0.039 0.000 2.382 49 F HA 0.493 5.019 4.527 -0.001 0.000 0.331 49 F C 1.015 176.841 175.800 0.044 0.000 1.121 49 F CA -0.377 57.660 58.000 0.061 0.000 1.183 49 F CB 0.835 39.880 39.000 0.075 0.000 1.207 49 F HN 0.107 nan 8.300 nan 0.000 0.555 50 E N 1.765 122.111 120.200 0.243 0.000 2.259 50 E HA 0.386 4.735 4.350 -0.001 0.000 0.281 50 E C -1.522 175.184 176.600 0.176 0.000 1.037 50 E CA -0.320 56.178 56.400 0.162 0.000 0.854 50 E CB 0.857 30.626 29.700 0.115 0.000 1.051 50 E HN 0.386 nan 8.360 nan 0.000 0.409 51 V N 5.308 125.301 119.914 0.132 0.000 2.487 51 V HA 0.219 4.338 4.120 -0.001 0.000 0.298 51 V C -0.299 175.861 176.094 0.110 0.000 1.028 51 V CA -0.931 61.435 62.300 0.111 0.000 0.860 51 V CB 1.782 33.656 31.823 0.084 0.000 0.991 51 V HN 0.480 nan 8.190 nan 0.000 0.427 52 V N 5.545 125.523 119.914 0.108 0.000 2.385 52 V HA 0.415 4.534 4.120 -0.001 0.000 0.269 52 V C -0.823 175.379 176.094 0.180 0.000 1.043 52 V CA -0.437 61.930 62.300 0.112 0.000 0.906 52 V CB 0.770 32.641 31.823 0.079 0.000 0.995 52 V HN 0.792 nan 8.190 nan 0.000 0.467 53 Y N 4.066 124.377 120.300 0.019 0.000 2.301 53 Y HA 0.348 4.898 4.550 0.000 0.000 0.325 53 Y C 0.996 176.905 175.900 0.015 0.000 1.103 53 Y CA -0.637 57.472 58.100 0.015 0.000 1.182 53 Y CB 2.044 40.513 38.460 0.015 0.000 1.139 53 Y HN 0.699 nan 8.280 nan 0.000 0.443 54 T N 0.291 114.616 114.554 -0.382 0.000 3.043 54 T HA 0.248 4.597 4.350 -0.001 0.000 0.263 54 T C 1.592 175.963 174.700 -0.549 0.000 1.094 54 T CA 0.833 62.725 62.100 -0.348 0.000 1.127 54 T CB -0.179 68.579 68.868 -0.184 0.000 0.905 54 T HN 1.639 nan 8.240 nan 0.000 0.490 55 G N 0.791 108.942 108.800 -1.082 0.000 2.179 55 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.260 55 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.260 55 G C -0.268 174.468 174.900 -0.272 0.000 0.977 55 G CA 0.231 44.893 45.100 -0.730 0.000 0.641 55 G HN 0.566 nan 8.290 nan 0.000 0.533 56 L N 0.036 121.130 121.223 -0.214 0.000 2.346 56 L HA 0.620 4.959 4.340 -0.001 0.000 0.274 56 L C 0.910 177.744 176.870 -0.061 0.000 1.007 56 L CA -1.467 53.311 54.840 -0.104 0.000 0.818 56 L CB 1.639 43.644 42.059 -0.089 0.000 1.284 56 L HN 0.321 nan 8.230 nan 0.000 0.424 57 R N 2.138 122.617 120.500 -0.036 0.000 2.585 57 R HA 0.174 4.513 4.340 -0.001 0.000 0.275 57 R C -0.815 175.473 176.300 -0.020 0.000 1.018 57 R CA 0.278 56.367 56.100 -0.019 0.000 1.072 57 R CB 0.458 30.747 30.300 -0.018 0.000 0.953 57 R HN 0.673 nan 8.270 nan 0.000 0.419 58 Q N 1.227 121.021 119.800 -0.011 0.000 2.423 58 Q HA 0.248 4.587 4.340 -0.001 0.000 0.278 58 Q C -0.723 175.273 176.000 -0.008 0.000 1.097 58 Q CA -0.942 54.855 55.803 -0.011 0.000 0.809 58 Q CB 2.449 31.183 28.738 -0.008 0.000 1.391 58 Q HN 0.792 nan 8.270 nan 0.000 0.428 59 T N -2.266 112.283 114.554 -0.010 0.000 2.904 59 T HA 0.252 4.601 4.350 -0.001 0.000 0.290 59 T C -1.987 172.705 174.700 -0.015 0.000 1.018 59 T CA -1.658 60.435 62.100 -0.011 0.000 1.075 59 T CB 0.758 69.620 68.868 -0.009 0.000 0.986 59 T HN 0.235 nan 8.240 nan 0.000 0.523 60 P HA -0.138 nan 4.420 nan 0.000 0.217 60 P C 1.456 178.741 177.300 -0.025 0.000 1.148 60 P CA 1.038 64.119 63.100 -0.032 0.000 0.828 60 P CB 0.092 31.757 31.700 -0.059 0.000 0.783 61 E N 0.097 120.284 120.200 -0.022 0.000 2.107 61 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 61 E C 1.974 178.567 176.600 -0.011 0.000 0.982 61 E CA 1.018 57.408 56.400 -0.016 0.000 0.809 61 E CB -1.087 28.605 29.700 -0.013 0.000 0.756 61 E HN 0.426 nan 8.360 nan 0.000 0.459 62 Q N 0.847 120.641 119.800 -0.010 0.000 2.124 62 Q HA -0.080 4.259 4.340 -0.001 0.000 0.202 62 Q C 2.440 178.438 176.000 -0.004 0.000 0.977 62 Q CA 1.486 57.285 55.803 -0.007 0.000 0.850 62 Q CB -0.128 28.605 28.738 -0.008 0.000 0.901 62 Q HN 0.125 nan 8.270 nan 0.000 0.429 63 V N 1.225 121.137 119.914 -0.003 0.000 2.270 63 V HA -0.160 3.960 4.120 -0.001 0.000 0.245 63 V C 1.408 177.503 176.094 0.002 0.000 1.043 63 V CA 1.101 63.402 62.300 0.002 0.000 1.014 63 V CB -0.937 30.887 31.823 0.002 0.000 0.645 63 V HN 0.352 nan 8.190 nan 0.000 0.447 67 A N 0.284 123.114 122.820 0.016 0.000 1.908 67 A HA 0.080 4.399 4.320 -0.001 0.000 0.218 67 A C 2.005 179.601 177.584 0.020 0.000 1.181 67 A CA 2.441 54.489 52.037 0.020 0.000 0.627 67 A CB -0.825 18.184 19.000 0.014 0.000 0.818 67 A HN 0.923 nan 8.150 nan 0.000 0.445 68 V N -0.645 119.277 119.914 0.014 0.000 2.649 68 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 68 V C 2.498 178.601 176.094 0.015 0.000 1.054 68 V CA 1.820 64.129 62.300 0.014 0.000 1.073 68 V CB -0.806 31.023 31.823 0.009 0.000 0.699 68 V HN 0.599 nan 8.190 nan 0.000 0.463 69 Q N -0.219 119.590 119.800 0.014 0.000 2.119 69 Q HA -0.153 4.187 4.340 -0.001 0.000 0.201 69 Q C 1.987 177.999 176.000 0.019 0.000 0.972 69 Q CA 1.241 57.053 55.803 0.014 0.000 0.847 69 Q CB 0.019 28.764 28.738 0.011 0.000 0.903 69 Q HN 0.600 nan 8.270 nan 0.000 0.433 70 E N 0.390 120.605 120.200 0.024 0.000 2.479 70 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 70 E C -0.458 176.164 176.600 0.037 0.000 1.049 70 E CA 0.175 56.593 56.400 0.031 0.000 0.870 70 E CB 0.242 29.963 29.700 0.035 0.000 0.944 70 E HN 0.264 nan 8.360 nan 0.000 0.492 71 D N 1.082 121.501 120.400 0.033 0.000 2.697 71 D HA -0.166 4.473 4.640 -0.001 0.000 0.235 71 D C -0.026 176.304 176.300 0.049 0.000 1.167 71 D CA 0.539 54.561 54.000 0.036 0.000 0.656 71 D CB -1.154 39.666 40.800 0.033 0.000 1.025 71 D HN 0.082 nan 8.370 nan 0.000 0.419 72 V N -2.024 117.920 119.914 0.049 0.000 3.185 72 V HA 0.316 4.436 4.120 -0.001 0.000 0.305 72 V C 1.315 177.447 176.094 0.064 0.000 1.090 72 V CA 0.317 62.655 62.300 0.064 0.000 1.107 72 V CB 1.415 33.272 31.823 0.058 0.000 1.061 72 V HN 0.111 nan 8.190 nan 0.000 0.480 73 D N 0.669 121.120 120.400 0.085 0.000 2.277 73 D HA 0.193 4.832 4.640 -0.001 0.000 0.209 73 D C 0.230 176.547 176.300 0.028 0.000 0.970 73 D CA 1.030 55.071 54.000 0.069 0.000 0.874 73 D CB 0.948 41.818 40.800 0.117 0.000 0.982 73 D HN 0.452 nan 8.370 nan 0.000 0.504 74 V N 1.357 121.288 119.914 0.029 0.000 2.851 74 V HA 0.335 4.454 4.120 -0.001 0.000 0.307 74 V C -0.543 175.554 176.094 0.004 0.000 1.129 74 V CA -0.781 61.519 62.300 -0.000 0.000 0.932 74 V CB 2.939 34.749 31.823 -0.023 0.000 1.024 74 V HN -0.123 nan 8.190 nan 0.000 0.426 75 I N 3.125 123.693 120.570 -0.003 0.000 2.321 75 I HA 0.649 4.818 4.170 -0.001 0.000 0.291 75 I C 0.725 176.841 176.117 -0.001 0.000 0.998 75 I CA -0.152 61.149 61.300 0.002 0.000 1.227 75 I CB 1.669 39.668 38.000 -0.000 0.000 1.368 75 I HN 0.756 nan 8.210 nan 0.000 0.466 76 G N 6.042 114.849 108.800 0.013 0.000 2.437 76 G HA2 0.587 4.546 3.960 -0.001 0.000 0.315 76 G HA3 0.587 4.546 3.960 -0.001 0.000 0.315 76 G C -0.812 174.111 174.900 0.039 0.000 1.210 76 G CA -0.304 44.814 45.100 0.029 0.000 0.943 76 G HN 0.337 nan 8.290 nan 0.000 0.471 77 V N 1.349 121.282 119.914 0.032 0.000 2.547 77 V HA 0.688 4.807 4.120 -0.001 0.000 0.299 77 V C 0.248 176.378 176.094 0.061 0.000 1.040 77 V CA -0.704 61.622 62.300 0.043 0.000 0.913 77 V CB 1.891 33.729 31.823 0.025 0.000 0.992 77 V HN 0.680 nan 8.190 nan 0.000 0.449 78 S N 4.744 120.488 115.700 0.073 0.000 2.596 78 S HA 0.674 5.143 4.470 -0.001 0.000 0.318 78 S C -0.849 173.800 174.600 0.081 0.000 1.097 78 S CA -0.499 57.751 58.200 0.082 0.000 1.080 78 S CB 0.361 63.611 63.200 0.083 0.000 0.991 78 S HN 0.541 nan 8.310 nan 0.000 0.471 79 I N 6.781 127.411 120.570 0.100 0.000 2.390 79 I HA 0.176 4.345 4.170 -0.001 0.000 0.283 79 I C 0.700 176.884 176.117 0.111 0.000 1.016 79 I CA -0.818 60.539 61.300 0.096 0.000 1.151 79 I CB 1.648 39.724 38.000 0.127 0.000 1.293 79 I HN 0.587 nan 8.210 nan 0.000 0.458 80 L N 3.723 124.990 121.223 0.072 0.000 2.093 80 L HA 0.218 4.557 4.340 -0.001 0.000 0.208 80 L C 0.530 177.445 176.870 0.074 0.000 1.085 80 L CA 0.919 55.804 54.840 0.075 0.000 0.755 80 L CB -1.389 40.705 42.059 0.058 0.000 0.904 80 L HN 0.648 nan 8.230 nan 0.000 0.435 81 N N -1.923 116.790 118.700 0.022 0.000 2.710 81 N HA 0.558 5.297 4.740 -0.001 0.000 0.257 81 N C -0.567 174.869 175.510 -0.123 0.000 1.140 81 N CA 0.395 53.431 53.050 -0.023 0.000 0.953 81 N CB 1.546 40.036 38.487 0.006 0.000 1.664 81 N HN 0.557 nan 8.380 nan 0.000 0.497 82 G N 0.312 108.957 108.800 -0.257 0.000 2.367 82 G HA2 0.521 4.480 3.960 -0.001 0.000 0.272 82 G HA3 0.521 4.480 3.960 -0.001 0.000 0.272 82 G C -1.699 172.992 174.900 -0.349 0.000 1.271 82 G CA -0.097 44.863 45.100 -0.235 0.000 0.893 82 G HN 0.807 nan 8.290 nan 0.000 0.485 83 A N -0.318 122.380 122.820 -0.204 0.000 2.774 83 A HA 0.629 4.949 4.320 -0.001 0.000 0.326 83 A C 0.815 178.355 177.584 -0.074 0.000 1.478 83 A CA 0.140 52.113 52.037 -0.108 0.000 1.099 83 A CB -0.548 18.454 19.000 0.004 0.000 1.148 83 A HN 0.729 nan 8.150 nan 0.000 0.519 84 H N 1.630 120.722 119.070 0.037 0.000 2.352 84 H HA -0.143 4.413 4.556 -0.001 0.000 0.299 84 H C 1.698 177.037 175.328 0.017 0.000 1.097 84 H CA 1.816 57.876 56.048 0.020 0.000 1.311 84 H CB 0.066 29.832 29.762 0.006 0.000 1.377 84 H HN 0.502 nan 8.280 nan 0.000 0.504 85 L N 0.192 121.515 121.223 0.166 0.000 2.056 85 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 85 L C 2.289 179.209 176.870 0.083 0.000 1.078 85 L CA 1.965 56.866 54.840 0.102 0.000 0.749 85 L CB -0.939 41.174 42.059 0.091 0.000 0.901 85 L HN 0.415 nan 8.230 nan 0.000 0.433 86 H N -0.921 118.158 119.070 0.015 0.000 2.428 86 H HA 0.004 4.559 4.556 -0.002 0.000 0.296 86 H C 1.071 176.398 175.328 -0.002 0.000 1.062 86 H CA 0.397 56.446 56.048 0.002 0.000 1.350 86 H CB 0.236 29.994 29.762 -0.007 0.000 1.403 86 H HN -0.025 nan 8.280 nan 0.000 0.533 90 R N 1.254 121.645 120.500 -0.182 0.000 2.092 90 R HA 0.107 4.447 4.340 -0.001 0.000 0.231 90 R C 1.477 177.722 176.300 -0.092 0.000 1.119 90 R CA 0.802 56.807 56.100 -0.160 0.000 0.970 90 R CB -0.061 30.099 30.300 -0.235 0.000 0.864 90 R HN 0.189 nan 8.270 nan 0.000 0.440 94 K N 1.057 121.441 120.400 -0.026 0.000 2.103 94 K HA 0.218 4.537 4.320 -0.001 0.000 0.204 94 K C 1.706 178.297 176.600 -0.015 0.000 1.052 94 K CA 1.773 58.048 56.287 -0.020 0.000 0.945 94 K CB -0.628 31.859 32.500 -0.022 0.000 0.722 94 K HN 0.493 nan 8.250 nan 0.000 0.443 95 L N 0.184 121.397 121.223 -0.016 0.000 1.990 95 L HA -0.204 4.135 4.340 -0.001 0.000 0.213 95 L C 2.701 179.566 176.870 -0.009 0.000 1.072 95 L CA 1.809 56.642 54.840 -0.011 0.000 0.755 95 L CB -0.420 41.631 42.059 -0.013 0.000 0.889 95 L HN 0.208 nan 8.230 nan 0.000 0.432 96 R N -0.006 120.487 120.500 -0.011 0.000 2.091 96 R HA -0.243 4.097 4.340 -0.001 0.000 0.238 96 R C 2.293 178.589 176.300 -0.007 0.000 1.136 96 R CA 1.899 57.993 56.100 -0.009 0.000 0.959 96 R CB -0.184 30.109 30.300 -0.011 0.000 0.856 96 R HN 0.378 nan 8.270 nan 0.000 0.437 97 E N 0.335 120.530 120.200 -0.008 0.000 2.070 97 E HA -0.215 4.135 4.350 -0.001 0.000 0.197 97 E C 1.553 178.150 176.600 -0.004 0.000 1.004 97 E CA 1.366 57.763 56.400 -0.006 0.000 0.805 97 E CB -0.068 29.627 29.700 -0.007 0.000 0.744 97 E HN 0.367 nan 8.360 nan 0.000 0.451 98 L N -0.341 120.879 121.223 -0.004 0.000 2.610 98 L HA 0.130 4.469 4.340 -0.001 0.000 0.232 98 L C 1.348 178.218 176.870 -0.000 0.000 1.149 98 L CA 0.364 55.203 54.840 -0.002 0.000 0.872 98 L CB -0.043 42.015 42.059 -0.001 0.000 0.992 98 L HN 0.435 nan 8.230 nan 0.000 0.447 99 G N 0.388 109.187 108.800 -0.001 0.000 2.179 99 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.257 99 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.257 99 G C 0.493 175.393 174.900 0.001 0.000 1.010 99 G CA 0.272 45.372 45.100 -0.000 0.000 0.736 99 G HN 0.500 nan 8.290 nan 0.000 0.513 100 A N -0.011 122.809 122.820 -0.000 0.000 2.827 100 A HA 0.587 4.906 4.320 -0.001 0.000 0.300 100 A C 1.164 178.746 177.584 -0.003 0.000 1.237 100 A CA 0.858 52.895 52.037 0.001 0.000 0.964 100 A CB -0.039 18.962 19.000 0.002 0.000 1.143 100 A HN 0.564 nan 8.150 nan 0.000 0.554 101 D N -1.495 118.902 120.400 -0.005 0.000 2.349 101 D HA -0.025 4.614 4.640 -0.001 0.000 0.224 101 D C 0.321 176.615 176.300 -0.009 0.000 1.029 101 D CA 0.472 54.467 54.000 -0.008 0.000 0.879 101 D CB 0.224 41.019 40.800 -0.009 0.000 0.906 101 D HN 0.201 nan 8.370 nan 0.000 0.528 102 D N 0.194 120.591 120.400 -0.006 0.000 2.354 102 D HA 0.119 4.759 4.640 -0.001 0.000 0.209 102 D C 0.492 176.788 176.300 -0.007 0.000 1.015 102 D CA -0.039 53.958 54.000 -0.006 0.000 0.867 102 D CB 0.219 41.018 40.800 -0.001 0.000 0.933 102 D HN 0.339 nan 8.370 nan 0.000 0.520 103 I N 3.856 124.423 120.570 -0.005 0.000 2.581 103 I HA 0.047 4.216 4.170 -0.001 0.000 0.285 103 I C -1.954 174.154 176.117 -0.014 0.000 1.129 103 I CA -1.347 59.950 61.300 -0.005 0.000 1.397 103 I CB 0.346 38.346 38.000 0.001 0.000 1.399 103 I HN -0.221 nan 8.210 nan 0.000 0.537 104 P HA 0.149 nan 4.420 nan 0.000 0.271 104 P C -0.661 176.619 177.300 -0.034 0.000 1.216 104 P CA -0.097 62.985 63.100 -0.030 0.000 0.776 104 P CB 1.276 32.956 31.700 -0.034 0.000 0.881 105 V N 3.898 123.783 119.914 -0.048 0.000 2.495 105 V HA 0.405 4.524 4.120 -0.001 0.000 0.298 105 V C 0.467 176.502 176.094 -0.098 0.000 1.031 105 V CA -0.721 61.546 62.300 -0.056 0.000 0.871 105 V CB 2.001 33.795 31.823 -0.048 0.000 0.988 105 V HN 0.499 nan 8.190 nan 0.000 0.432 106 V N 3.594 123.439 119.914 -0.115 0.000 2.864 106 V HA 0.878 4.997 4.120 -0.001 0.000 0.314 106 V C -1.083 174.896 176.094 -0.192 0.000 1.073 106 V CA -0.967 61.186 62.300 -0.244 0.000 0.956 106 V CB 1.933 33.567 31.823 -0.314 0.000 1.023 106 V HN 0.707 nan 8.190 nan 0.000 0.435 107 L N 3.295 124.345 121.223 -0.288 0.000 2.385 107 L HA 1.007 5.346 4.340 -0.001 0.000 0.273 107 L C 0.101 176.907 176.870 -0.108 0.000 0.990 107 L CA 0.200 54.958 54.840 -0.137 0.000 0.821 107 L CB 1.616 43.610 42.059 -0.109 0.000 1.279 107 L HN 1.144 nan 8.230 nan 0.000 0.412 108 G N 1.889 110.721 108.800 0.053 0.000 2.448 108 G HA2 0.803 4.762 3.960 -0.001 0.000 0.324 108 G HA3 0.803 4.762 3.960 -0.001 0.000 0.324 108 G C -0.567 174.386 174.900 0.087 0.000 1.203 108 G CA -0.228 44.949 45.100 0.127 0.000 0.954 108 G HN 1.204 nan 8.290 nan 0.000 0.480 109 G N -0.599 108.247 108.800 0.075 0.000 2.356 109 G HA2 0.495 4.454 3.960 -0.001 0.000 0.288 109 G HA3 0.495 4.454 3.960 -0.001 0.000 0.288 109 G C -0.399 174.523 174.900 0.036 0.000 1.302 109 G CA 0.087 45.233 45.100 0.077 0.000 0.887 109 G HN 1.383 nan 8.290 nan 0.000 0.521 110 T N -0.607 113.980 114.554 0.056 0.000 2.891 110 T HA 0.622 4.971 4.350 -0.001 0.000 0.315 110 T C -0.351 174.320 174.700 -0.048 0.000 1.054 110 T CA -0.293 61.820 62.100 0.021 0.000 0.958 110 T CB 0.521 69.419 68.868 0.051 0.000 1.008 110 T HN 0.520 nan 8.240 nan 0.000 0.521 111 I N 5.233 125.712 120.570 -0.151 0.000 2.354 111 I HA 0.417 4.587 4.170 -0.001 0.000 0.292 111 I C -2.120 173.909 176.117 -0.147 0.000 0.989 111 I CA -2.606 58.498 61.300 -0.326 0.000 1.188 111 I CB 1.247 39.029 38.000 -0.363 0.000 1.342 111 I HN 0.409 nan 8.210 nan 0.000 0.457 112 P HA 0.220 nan 4.420 nan 0.000 0.269 112 P C 1.145 178.417 177.300 -0.046 0.000 1.209 112 P CA -0.111 62.966 63.100 -0.039 0.000 0.776 112 P CB 0.709 32.407 31.700 -0.003 0.000 0.876 113 I N 3.637 124.191 120.570 -0.028 0.000 2.208 113 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 113 I C -0.677 175.425 176.117 -0.024 0.000 1.097 113 I CA 1.562 62.846 61.300 -0.027 0.000 1.363 113 I CB -1.431 36.559 38.000 -0.016 0.000 1.051 113 I HN 0.431 nan 8.210 nan 0.000 0.413 114 P HA -0.128 nan 4.420 nan 0.000 0.225 114 P C 0.688 177.981 177.300 -0.012 0.000 1.148 114 P CA 1.230 64.324 63.100 -0.010 0.000 0.779 114 P CB -0.035 31.663 31.700 -0.002 0.000 0.780 115 D N -1.623 118.763 120.400 -0.023 0.000 2.354 115 D HA 0.064 4.703 4.640 -0.001 0.000 0.209 115 D C 1.924 178.196 176.300 -0.047 0.000 1.015 115 D CA 0.302 54.285 54.000 -0.027 0.000 0.867 115 D CB -0.198 40.583 40.800 -0.033 0.000 0.933 115 D HN 0.191 nan 8.370 nan 0.000 0.520 116 L N 0.603 121.794 121.223 -0.054 0.000 1.994 116 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 116 L C 2.391 179.233 176.870 -0.046 0.000 1.071 116 L CA 1.213 56.017 54.840 -0.060 0.000 0.745 116 L CB -0.229 41.799 42.059 -0.052 0.000 0.892 116 L HN -0.097 nan 8.230 nan 0.000 0.431 117 E N -0.307 119.874 120.200 -0.033 0.000 2.051 117 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 117 E C -0.446 176.140 176.600 -0.023 0.000 0.991 117 E CA 1.260 57.644 56.400 -0.027 0.000 0.799 117 E CB -1.257 28.432 29.700 -0.019 0.000 0.748 117 E HN 0.306 nan 8.360 nan 0.000 0.449 118 P HA -0.170 nan 4.420 nan 0.000 0.216 118 P C 1.275 178.566 177.300 -0.015 0.000 1.153 118 P CA 1.194 64.288 63.100 -0.011 0.000 0.858 118 P CB -0.024 31.675 31.700 -0.001 0.000 0.789 119 L N -1.166 120.042 121.223 -0.025 0.000 2.056 119 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 119 L C 2.753 179.596 176.870 -0.044 0.000 1.078 119 L CA 1.486 56.306 54.840 -0.033 0.000 0.749 119 L CB -0.587 41.441 42.059 -0.050 0.000 0.901 119 L HN -0.128 nan 8.230 nan 0.000 0.433 120 R N -0.636 119.835 120.500 -0.049 0.000 2.096 120 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 120 R C 2.397 178.675 176.300 -0.037 0.000 1.127 120 R CA 1.481 57.551 56.100 -0.050 0.000 0.968 120 R CB -0.429 29.842 30.300 -0.049 0.000 0.861 120 R HN 0.251 nan 8.270 nan 0.000 0.440 121 S N 1.190 116.873 115.700 -0.028 0.000 2.419 121 S HA -0.040 4.429 4.470 -0.001 0.000 0.233 121 S C 1.769 176.357 174.600 -0.020 0.000 1.016 121 S CA 0.833 59.021 58.200 -0.021 0.000 0.974 121 S CB -0.082 63.109 63.200 -0.015 0.000 0.786 121 S HN 0.258 nan 8.310 nan 0.000 0.492 122 L N 0.371 121.581 121.223 -0.023 0.000 2.465 122 L HA 0.094 4.433 4.340 -0.001 0.000 0.224 122 L C 1.720 178.573 176.870 -0.028 0.000 1.145 122 L CA 0.603 55.429 54.840 -0.023 0.000 0.834 122 L CB -0.527 41.517 42.059 -0.023 0.000 0.944 122 L HN 0.526 nan 8.230 nan 0.000 0.451 123 G N 0.385 109.165 108.800 -0.033 0.000 2.134 123 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.209 123 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.209 123 G C 0.206 175.077 174.900 -0.049 0.000 0.993 123 G CA -0.512 44.566 45.100 -0.036 0.000 0.669 123 G HN 0.226 nan 8.290 nan 0.000 0.519 124 I N 0.956 121.491 120.570 -0.059 0.000 2.683 124 I HA 0.102 4.271 4.170 -0.001 0.000 0.286 124 I C 1.889 177.947 176.117 -0.099 0.000 1.175 124 I CA -0.459 60.791 61.300 -0.084 0.000 1.429 124 I CB 0.621 38.564 38.000 -0.094 0.000 1.371 124 I HN 0.026 nan 8.210 nan 0.000 0.569 125 R N 4.048 124.480 120.500 -0.114 0.000 2.127 125 R HA 0.163 4.502 4.340 -0.001 0.000 0.217 125 R C -0.007 176.204 176.300 -0.148 0.000 1.074 125 R CA 0.745 56.781 56.100 -0.107 0.000 0.991 125 R CB -0.070 30.180 30.300 -0.082 0.000 0.895 125 R HN 0.595 nan 8.270 nan 0.000 0.450 126 E N 0.135 120.179 120.200 -0.259 0.000 2.343 126 E HA 0.392 4.741 4.350 -0.001 0.000 0.278 126 E C -0.891 175.377 176.600 -0.552 0.000 0.910 126 E CA -0.524 55.646 56.400 -0.384 0.000 0.757 126 E CB 2.553 31.950 29.700 -0.506 0.000 1.218 126 E HN -0.057 nan 8.360 nan 0.000 0.435 127 I N 2.340 122.658 120.570 -0.420 0.000 2.382 127 I HA 0.297 4.466 4.170 -0.001 0.000 0.286 127 I C -0.756 175.233 176.117 -0.213 0.000 1.002 127 I CA -0.738 60.351 61.300 -0.353 0.000 1.135 127 I CB 0.710 38.601 38.000 -0.182 0.000 1.288 127 I HN 0.246 nan 8.210 nan 0.000 0.448 128 F N 6.807 126.735 119.950 -0.037 0.000 2.335 128 F HA 0.422 4.948 4.527 -0.002 0.000 0.365 128 F C 0.317 176.097 175.800 -0.032 0.000 1.122 128 F CA -0.707 57.273 58.000 -0.034 0.000 1.151 128 F CB 0.219 39.198 39.000 -0.035 0.000 1.282 128 F HN 0.187 nan 8.300 nan 0.000 0.513 129 L N 5.083 126.394 121.223 0.147 0.000 2.468 129 L HA 0.243 4.582 4.340 -0.001 0.000 0.254 129 L C -0.965 175.940 176.870 0.059 0.000 1.171 129 L CA -1.686 53.195 54.840 0.068 0.000 0.809 129 L CB 0.557 42.638 42.059 0.037 0.000 1.155 129 L HN 0.281 nan 8.230 nan 0.000 0.473 130 P HA -0.163 nan 4.420 nan 0.000 0.217 130 P C 1.162 178.470 177.300 0.013 0.000 1.151 130 P CA 1.278 64.393 63.100 0.024 0.000 0.849 130 P CB 0.107 31.819 31.700 0.020 0.000 0.787 131 G N -1.853 106.956 108.800 0.014 0.000 2.848 131 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.208 131 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.208 131 G C 0.295 175.196 174.900 0.001 0.000 1.152 131 G CA 0.190 45.294 45.100 0.006 0.000 0.789 131 G HN 0.220 nan 8.290 nan 0.000 0.531 132 T N 1.652 116.209 114.554 0.006 0.000 2.794 132 T HA 0.400 4.749 4.350 -0.001 0.000 0.296 132 T C 0.815 175.471 174.700 -0.073 0.000 0.949 132 T CA -0.215 61.874 62.100 -0.017 0.000 1.101 132 T CB 1.283 70.161 68.868 0.016 0.000 0.905 132 T HN 0.318 nan 8.240 nan 0.000 0.516 133 S N 3.550 119.204 115.700 -0.078 0.000 2.593 133 S HA 0.269 4.738 4.470 -0.001 0.000 0.269 133 S C 1.551 176.063 174.600 -0.148 0.000 1.334 133 S CA -0.903 57.244 58.200 -0.088 0.000 1.015 133 S CB 0.386 63.550 63.200 -0.061 0.000 0.912 133 S HN 0.604 nan 8.310 nan 0.000 0.541 134 L N 1.610 122.757 121.223 -0.126 0.000 2.042 134 L HA -0.018 4.321 4.340 -0.001 0.000 0.210 134 L C 2.877 179.664 176.870 -0.138 0.000 1.076 134 L CA 1.547 56.299 54.840 -0.146 0.000 0.749 134 L CB -1.335 40.664 42.059 -0.101 0.000 0.893 134 L HN 0.995 nan 8.230 nan 0.000 0.432 135 G N -0.323 108.422 108.800 -0.090 0.000 2.442 135 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.219 135 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.219 135 G C 1.465 176.321 174.900 -0.074 0.000 1.141 135 G CA 0.995 46.058 45.100 -0.061 0.000 0.763 135 G HN 0.369 nan 8.290 nan 0.000 0.554 136 E N 0.613 120.749 120.200 -0.106 0.000 2.072 136 E HA -0.049 4.300 4.350 -0.001 0.000 0.191 136 E C 2.402 178.881 176.600 -0.202 0.000 0.985 136 E CA 0.712 57.046 56.400 -0.109 0.000 0.801 136 E CB -0.377 29.270 29.700 -0.088 0.000 0.750 136 E HN 0.497 nan 8.360 nan 0.000 0.452 137 I N 0.469 120.797 120.570 -0.404 0.000 2.163 137 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 137 I C 1.990 177.932 176.117 -0.292 0.000 1.085 137 I CA 0.758 61.657 61.300 -0.667 0.000 1.347 137 I CB -0.297 37.223 38.000 -0.799 0.000 1.044 137 I HN 0.235 nan 8.210 nan 0.000 0.408 138 I N 0.361 120.829 120.570 -0.169 0.000 2.252 138 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 138 I C 2.575 178.727 176.117 0.057 0.000 1.102 138 I CA 1.474 62.750 61.300 -0.039 0.000 1.385 138 I CB -1.257 36.768 38.000 0.042 0.000 1.064 138 I HN 0.270 nan 8.210 nan 0.000 0.414 139 E N 1.509 121.728 120.200 0.031 0.000 2.077 139 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 139 E C 2.107 178.749 176.600 0.070 0.000 0.989 139 E CA 1.447 57.884 56.400 0.061 0.000 0.800 139 E CB -0.001 29.719 29.700 0.035 0.000 0.746 139 E HN 0.146 nan 8.360 nan 0.000 0.452 140 K N -0.061 120.378 120.400 0.065 0.000 2.057 140 K HA -0.017 4.303 4.320 -0.001 0.000 0.206 140 K C 2.225 178.883 176.600 0.098 0.000 1.050 140 K CA 0.955 57.309 56.287 0.112 0.000 0.935 140 K CB -0.677 31.970 32.500 0.245 0.000 0.715 140 K HN 0.114 nan 8.250 nan 0.000 0.439 141 V N 1.527 121.485 119.914 0.074 0.000 2.343 141 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 141 V C 2.654 178.784 176.094 0.060 0.000 1.051 141 V CA 1.713 64.012 62.300 -0.003 0.000 1.036 141 V CB -0.475 31.223 31.823 -0.208 0.000 0.654 141 V HN 0.339 nan 8.190 nan 0.000 0.451 142 R N 0.404 121.034 120.500 0.218 0.000 2.096 142 R HA -0.239 4.100 4.340 -0.001 0.000 0.240 142 R C 2.503 178.815 176.300 0.020 0.000 1.139 142 R CA 2.087 58.352 56.100 0.275 0.000 0.952 142 R CB -0.345 30.125 30.300 0.284 0.000 0.854 142 R HN 0.401 nan 8.270 nan 0.000 0.436 143 K N 0.810 121.229 120.400 0.032 0.000 2.057 143 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 143 K C 2.098 178.668 176.600 -0.049 0.000 1.049 143 K CA 1.409 57.693 56.287 -0.004 0.000 0.931 143 K CB -0.161 32.352 32.500 0.022 0.000 0.714 143 K HN 0.295 nan 8.250 nan 0.000 0.440 144 L N 0.389 121.586 121.223 -0.044 0.000 2.109 144 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 144 L C 2.628 179.430 176.870 -0.114 0.000 1.086 144 L CA 1.071 55.877 54.840 -0.056 0.000 0.760 144 L CB -0.377 41.664 42.059 -0.029 0.000 0.910 144 L HN 0.202 nan 8.230 nan 0.000 0.437 145 A N -0.395 122.306 122.820 -0.199 0.000 1.968 145 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 145 A C 2.243 179.493 177.584 -0.556 0.000 1.169 145 A CA 1.452 53.272 52.037 -0.362 0.000 0.638 145 A CB -0.371 18.345 19.000 -0.473 0.000 0.812 145 A HN 0.469 nan 8.150 nan 0.000 0.446 146 E N 0.052 119.926 120.200 -0.543 0.000 2.051 146 E HA -0.255 4.094 4.350 -0.001 0.000 0.192 146 E C 1.986 178.532 176.600 -0.090 0.000 0.991 146 E CA 1.364 57.598 56.400 -0.277 0.000 0.799 146 E CB -0.240 29.397 29.700 -0.105 0.000 0.748 146 E HN 0.726 nan 8.360 nan 0.000 0.449 147 E N 0.608 120.759 120.200 -0.082 0.000 2.051 147 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 147 E C 2.224 178.808 176.600 -0.027 0.000 0.991 147 E CA 1.109 57.487 56.400 -0.036 0.000 0.799 147 E CB -0.044 29.636 29.700 -0.032 0.000 0.748 147 E HN 0.047 nan 8.360 nan 0.000 0.449 148 K N 0.956 121.329 120.400 -0.045 0.000 2.063 148 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 148 K C 1.016 177.622 176.600 0.009 0.000 1.048 148 K CA 0.791 57.066 56.287 -0.020 0.000 0.928 148 K CB -0.050 32.434 32.500 -0.027 0.000 0.713 148 K HN 0.009 nan 8.250 nan 0.000 0.442 152 E N 1.462 121.674 120.200 0.020 0.000 2.023 152 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 152 E C 1.313 177.926 176.600 0.022 0.000 1.003 152 E CA 1.396 57.809 56.400 0.022 0.000 0.809 152 E CB -0.101 29.617 29.700 0.030 0.000 0.755 152 E HN 0.303 nan 8.360 nan 0.000 0.449 153 E N 0.655 120.871 120.200 0.027 0.000 2.409 153 E HA -0.106 4.243 4.350 -0.001 0.000 0.198 153 E C 0.501 177.113 176.600 0.020 0.000 1.024 153 E CA 0.402 56.818 56.400 0.026 0.000 0.861 153 E CB 0.107 29.827 29.700 0.033 0.000 0.788 153 E HN 0.123 nan 8.360 nan 0.000 0.521 154 A N 1.231 124.061 122.820 0.018 0.000 2.988 154 A HA 0.209 4.528 4.320 -0.001 0.000 0.288 154 A C -0.527 177.064 177.584 0.011 0.000 1.385 154 A CA -0.198 51.847 52.037 0.014 0.000 1.001 154 A CB 0.068 19.076 19.000 0.013 0.000 1.071 154 A HN 0.086 nan 8.150 nan 0.000 0.608 155 E N -0.114 120.093 120.200 0.011 0.000 2.432 155 E HA 0.576 4.925 4.350 -0.001 0.000 0.272 155 E C -0.477 176.129 176.600 0.009 0.000 0.937 155 E CA -0.076 56.330 56.400 0.009 0.000 0.812 155 E CB 1.649 31.354 29.700 0.009 0.000 1.377 155 E HN 0.508 nan 8.360 nan 0.000 0.399 156 A N 0.000 122.825 122.820 0.008 0.000 2.254 156 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 156 A CA 0.000 52.041 52.037 0.007 0.000 0.836 156 A CB 0.000 19.004 19.000 0.007 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486