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 1zye_1_L DATA FIRST_RESID 2 DATA SEQUENCE PAVTQHAPYF KGTAVVSGEF KEISLDDFKG KYLVLFFYPL DFTFVCPTEI DATA SEQUENCE IAFSDKASEF HDVNCEVVAV SVDSHFSHLA WINTPRKNGG LGHMNIALLS DATA SEQUENCE DLTKQISRDY GVLLEGPGLA LRGLFIIDPN GVIKHLSVND LPVGRSVEET DATA SEQUENCE LRLVKAFQFV EA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.321 177.300 0.035 0.000 1.155 2 P CA 0.000 63.022 63.100 -0.131 0.000 0.800 2 P CB 0.000 31.585 31.700 -0.192 0.000 0.726 3 A N 0.189 123.026 122.820 0.028 0.000 2.479 3 A HA 0.729 5.047 4.320 -0.002 0.000 0.296 3 A C -0.468 177.148 177.584 0.053 0.000 1.121 3 A CA -0.739 51.332 52.037 0.057 0.000 0.743 3 A CB 1.791 20.810 19.000 0.032 0.000 1.323 3 A HN 0.085 nan 8.150 nan 0.000 0.415 4 V N 2.371 122.318 119.914 0.056 0.000 2.302 4 V HA 0.396 4.515 4.120 -0.002 0.000 0.244 4 V C 0.591 176.700 176.094 0.025 0.000 1.160 4 V CA 1.247 63.578 62.300 0.051 0.000 1.127 4 V CB -1.257 30.606 31.823 0.068 0.000 1.253 4 V HN 1.322 nan 8.190 nan 0.000 0.496 5 T N 0.347 114.896 114.554 -0.008 0.000 5.363 5 T HA -0.066 4.283 4.350 -0.002 0.000 0.282 5 T C -0.013 174.633 174.700 -0.091 0.000 1.934 5 T CA -0.574 61.501 62.100 -0.042 0.000 1.062 5 T CB -0.868 67.992 68.868 -0.014 0.000 0.487 5 T HN 0.530 nan 8.240 nan 0.000 0.262 6 Q N 0.950 120.704 119.800 -0.077 0.000 2.195 6 Q HA 0.478 4.816 4.340 -0.002 0.000 0.250 6 Q C -0.460 175.454 176.000 -0.142 0.000 0.988 6 Q CA -0.866 54.887 55.803 -0.083 0.000 0.911 6 Q CB 1.122 29.855 28.738 -0.008 0.000 1.258 6 Q HN 0.521 nan 8.270 nan 0.000 0.475 7 H N -0.089 118.971 119.070 -0.017 0.000 2.683 7 H HA 0.279 4.834 4.556 -0.002 0.000 0.339 7 H C -0.193 175.109 175.328 -0.043 0.000 1.081 7 H CA -0.222 55.816 56.048 -0.016 0.000 1.432 7 H CB 0.903 30.661 29.762 -0.007 0.000 1.462 7 H HN 0.667 nan 8.280 nan 0.000 0.557 8 A N 5.234 128.097 122.820 0.072 0.000 2.498 8 A HA 0.180 4.499 4.320 -0.002 0.000 0.239 8 A C -1.953 175.601 177.584 -0.051 0.000 1.068 8 A CA -1.073 50.941 52.037 -0.038 0.000 0.766 8 A CB -0.400 18.667 19.000 0.113 0.000 1.003 8 A HN 0.467 nan 8.150 nan 0.000 0.497 9 P HA 0.010 nan 4.420 nan 0.000 0.267 9 P C -0.368 177.011 177.300 0.131 0.000 1.201 9 P CA 0.299 63.314 63.100 -0.142 0.000 0.775 9 P CB 0.166 31.632 31.700 -0.390 0.000 0.854 10 Y N 3.670 123.999 120.300 0.048 0.000 2.457 10 Y HA 0.332 4.881 4.550 -0.002 0.000 0.341 10 Y C -0.011 176.019 175.900 0.217 0.000 1.240 10 Y CA 0.270 58.407 58.100 0.061 0.000 1.437 10 Y CB 0.075 38.531 38.460 -0.006 0.000 1.328 10 Y HN 0.314 nan 8.280 nan 0.000 0.588 11 F N 3.020 122.557 119.950 -0.689 0.000 2.619 11 F HA 0.718 5.244 4.527 -0.002 0.000 0.308 11 F C -1.604 173.792 175.800 -0.672 0.000 1.097 11 F CA -1.357 56.374 58.000 -0.449 0.000 0.953 11 F CB 1.584 40.486 39.000 -0.163 0.000 1.287 11 F HN 0.391 nan 8.300 nan 0.000 0.446 12 K N 1.500 121.832 120.400 -0.113 0.000 2.512 12 K HA 0.840 5.159 4.320 -0.002 0.000 0.263 12 K C -0.975 175.676 176.600 0.085 0.000 0.966 12 K CA -0.954 55.302 56.287 -0.051 0.000 0.851 12 K CB 2.573 35.095 32.500 0.037 0.000 1.395 12 K HN 1.363 nan 8.250 nan 0.000 0.440 13 G N 0.498 109.336 108.800 0.063 0.000 2.328 13 G HA2 0.109 4.068 3.960 -0.002 0.000 0.299 13 G HA3 0.109 4.068 3.960 -0.002 0.000 0.299 13 G C -1.494 173.399 174.900 -0.013 0.000 1.435 13 G CA -0.837 44.281 45.100 0.031 0.000 0.865 13 G HN 0.371 nan 8.290 nan 0.000 0.601 14 T N 0.742 115.239 114.554 -0.095 0.000 2.817 14 T HA 0.676 5.025 4.350 -0.002 0.000 0.293 14 T C 0.551 175.178 174.700 -0.121 0.000 0.964 14 T CA 0.737 62.711 62.100 -0.210 0.000 1.085 14 T CB 1.340 69.841 68.868 -0.611 0.000 0.921 14 T HN 1.400 nan 8.240 nan 0.000 0.502 15 A N 2.560 125.354 122.820 -0.043 0.000 2.354 15 A HA 0.730 5.049 4.320 -0.002 0.000 0.321 15 A C -0.383 177.273 177.584 0.119 0.000 1.125 15 A CA -0.753 51.315 52.037 0.051 0.000 0.799 15 A CB 1.223 20.259 19.000 0.059 0.000 1.293 15 A HN 0.643 nan 8.150 nan 0.000 0.452 16 V N 2.800 122.819 119.914 0.176 0.000 2.322 16 V HA 0.123 4.241 4.120 -0.002 0.000 0.258 16 V C 0.981 177.126 176.094 0.085 0.000 1.074 16 V CA 0.043 62.463 62.300 0.199 0.000 0.909 16 V CB 0.373 32.333 31.823 0.227 0.000 1.090 16 V HN 0.734 nan 8.190 nan 0.000 0.486 17 V N 3.540 123.495 119.914 0.068 0.000 2.331 17 V HA -0.056 4.063 4.120 -0.002 0.000 0.242 17 V C 1.754 177.859 176.094 0.020 0.000 1.034 17 V CA 1.924 64.247 62.300 0.038 0.000 1.027 17 V CB 0.713 32.557 31.823 0.035 0.000 0.667 17 V HN 0.835 nan 8.190 nan 0.000 0.457 18 S N -0.473 115.235 115.700 0.013 0.000 3.096 18 S HA 0.285 4.754 4.470 -0.002 0.000 0.169 18 S C 1.470 176.074 174.600 0.006 0.000 0.736 18 S CA 0.442 58.652 58.200 0.015 0.000 0.976 18 S CB 0.019 63.235 63.200 0.025 0.000 0.705 18 S HN 0.489 nan 8.310 nan 0.000 0.666 19 G N 0.879 109.675 108.800 -0.006 0.000 3.233 19 G HA2 0.339 4.298 3.960 -0.002 0.000 0.234 19 G HA3 0.339 4.298 3.960 -0.002 0.000 0.234 19 G C -0.072 174.756 174.900 -0.120 0.000 1.137 19 G CA -0.046 45.036 45.100 -0.031 0.000 0.763 19 G HN 0.365 nan 8.290 nan 0.000 0.549 20 E N -0.381 119.754 120.200 -0.108 0.000 2.263 20 E HA 0.511 4.860 4.350 -0.002 0.000 0.264 20 E C -1.086 175.463 176.600 -0.085 0.000 0.923 20 E CA -0.966 55.317 56.400 -0.195 0.000 0.802 20 E CB 1.694 31.330 29.700 -0.106 0.000 1.228 20 E HN 0.005 nan 8.360 nan 0.000 0.417 21 F N 1.795 121.716 119.950 -0.050 0.000 2.427 21 F HA 0.375 4.901 4.527 -0.002 0.000 0.352 21 F C 0.407 176.149 175.800 -0.096 0.000 1.100 21 F CA -0.406 57.528 58.000 -0.111 0.000 1.191 21 F CB 0.489 39.373 39.000 -0.194 0.000 1.128 21 F HN 0.162 nan 8.300 nan 0.000 0.533 22 K N 1.723 122.179 120.400 0.094 0.000 2.501 22 K HA 0.259 4.577 4.320 -0.002 0.000 0.252 22 K C -0.910 175.686 176.600 -0.006 0.000 0.934 22 K CA -0.694 55.611 56.287 0.030 0.000 0.797 22 K CB 1.555 34.069 32.500 0.024 0.000 1.270 22 K HN 0.425 nan 8.250 nan 0.000 0.431 23 E N 3.723 123.912 120.200 -0.018 0.000 2.324 23 E HA 0.166 4.515 4.350 -0.002 0.000 0.271 23 E C -0.303 176.295 176.600 -0.003 0.000 1.028 23 E CA 0.028 56.416 56.400 -0.020 0.000 0.890 23 E CB 0.512 30.201 29.700 -0.018 0.000 1.004 23 E HN 0.529 nan 8.360 nan 0.000 0.431 24 I N -0.562 120.024 120.570 0.026 0.000 2.686 24 I HA 0.547 4.716 4.170 -0.002 0.000 0.295 24 I C -0.283 175.852 176.117 0.029 0.000 1.114 24 I CA -0.730 60.601 61.300 0.051 0.000 1.038 24 I CB 2.287 40.386 38.000 0.165 0.000 1.238 24 I HN 0.309 nan 8.210 nan 0.000 0.420 25 S N 4.449 120.091 115.700 -0.097 0.000 2.704 25 S HA 0.487 4.956 4.470 -0.002 0.000 0.296 25 S C 0.421 174.653 174.600 -0.613 0.000 1.138 25 S CA -0.815 57.118 58.200 -0.444 0.000 0.875 25 S CB 1.820 64.844 63.200 -0.294 0.000 1.151 25 S HN 0.881 nan 8.310 nan 0.000 0.500 26 L N 0.952 121.435 121.223 -1.234 0.000 2.127 26 L HA -0.060 4.279 4.340 -0.002 0.000 0.211 26 L C 1.470 178.284 176.870 -0.093 0.000 1.089 26 L CA 2.082 56.496 54.840 -0.711 0.000 0.757 26 L CB -0.949 40.756 42.059 -0.590 0.000 0.899 26 L HN 0.753 nan 8.230 nan 0.000 0.434 27 D N -0.388 119.969 120.400 -0.071 0.000 2.264 27 D HA -0.153 4.485 4.640 -0.002 0.000 0.208 27 D C 1.453 177.723 176.300 -0.050 0.000 0.966 27 D CA 1.094 55.098 54.000 0.006 0.000 0.864 27 D CB -0.203 40.619 40.800 0.037 0.000 0.933 27 D HN 0.444 nan 8.370 nan 0.000 0.499 28 D N -0.466 119.845 120.400 -0.148 0.000 2.350 28 D HA -0.081 4.558 4.640 -0.002 0.000 0.216 28 D C 0.926 176.895 176.300 -0.551 0.000 0.968 28 D CA 0.416 54.189 54.000 -0.379 0.000 0.894 28 D CB -0.214 40.248 40.800 -0.563 0.000 0.909 28 D HN 0.320 nan 8.370 nan 0.000 0.520 29 F N 0.064 119.992 119.950 -0.038 0.000 2.661 29 F HA 0.206 4.732 4.527 -0.002 0.000 0.306 29 F C 0.908 176.705 175.800 -0.005 0.000 1.094 29 F CA -0.827 57.172 58.000 -0.003 0.000 1.254 29 F CB 0.184 39.202 39.000 0.028 0.000 1.040 29 F HN -0.370 nan 8.300 nan 0.000 0.562 30 K N 0.872 121.325 120.400 0.089 0.000 2.511 30 K HA 0.303 4.621 4.320 -0.002 0.000 0.280 30 K C 1.315 177.936 176.600 0.036 0.000 1.008 30 K CA 1.225 57.542 56.287 0.050 0.000 1.050 30 K CB 0.081 32.593 32.500 0.019 0.000 0.889 30 K HN 0.390 nan 8.250 nan 0.000 0.484 31 G N 2.934 111.750 108.800 0.027 0.000 2.184 31 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.264 31 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.264 31 G C -0.408 174.525 174.900 0.055 0.000 0.975 31 G CA 0.896 46.013 45.100 0.027 0.000 0.642 31 G HN 0.575 nan 8.290 nan 0.000 0.536 32 K N -0.904 119.545 120.400 0.082 0.000 2.340 32 K HA 0.621 4.939 4.320 -0.002 0.000 0.244 32 K C -0.854 175.832 176.600 0.143 0.000 0.973 32 K CA -1.096 55.287 56.287 0.160 0.000 0.828 32 K CB 1.546 34.167 32.500 0.201 0.000 1.226 32 K HN 0.038 nan 8.250 nan 0.000 0.437 33 Y N 1.028 121.426 120.300 0.164 0.000 2.309 33 Y HA 0.260 4.809 4.550 -0.002 0.000 0.327 33 Y C 0.092 176.090 175.900 0.163 0.000 1.172 33 Y CA -0.225 57.970 58.100 0.159 0.000 1.280 33 Y CB 0.781 39.347 38.460 0.175 0.000 1.234 33 Y HN 0.209 nan 8.280 nan 0.000 0.512 34 L N 3.886 125.247 121.223 0.230 0.000 2.376 34 L HA 0.516 4.855 4.340 -0.002 0.000 0.275 34 L C -1.565 175.352 176.870 0.079 0.000 0.987 34 L CA -0.931 53.952 54.840 0.072 0.000 0.828 34 L CB 1.407 43.395 42.059 -0.118 0.000 1.249 34 L HN 0.349 nan 8.230 nan 0.000 0.409 35 V N 5.961 125.889 119.914 0.022 0.000 2.320 35 V HA 0.241 4.360 4.120 -0.002 0.000 0.265 35 V C -0.065 175.976 176.094 -0.088 0.000 1.048 35 V CA -0.376 61.928 62.300 0.007 0.000 0.865 35 V CB 1.357 33.136 31.823 -0.073 0.000 1.043 35 V HN 0.467 nan 8.190 nan 0.000 0.474 36 L N 7.856 129.047 121.223 -0.053 0.000 2.282 36 L HA 0.747 5.085 4.340 -0.002 0.000 0.288 36 L C -0.697 176.125 176.870 -0.081 0.000 1.033 36 L CA -0.079 54.618 54.840 -0.238 0.000 0.807 36 L CB 1.024 42.855 42.059 -0.380 0.000 1.209 36 L HN 0.572 nan 8.230 nan 0.000 0.423 37 F N 3.568 123.231 119.950 -0.478 0.000 2.569 37 F HA 0.716 5.242 4.527 -0.002 0.000 0.312 37 F C -1.762 173.789 175.800 -0.416 0.000 1.109 37 F CA -1.243 56.567 58.000 -0.318 0.000 0.919 37 F CB 0.900 39.712 39.000 -0.314 0.000 1.211 37 F HN 0.239 nan 8.300 nan 0.000 0.446 38 F N 3.711 123.639 119.950 -0.037 0.000 2.425 38 F HA 0.639 5.164 4.527 -0.002 0.000 0.331 38 F C -0.452 175.402 175.800 0.090 0.000 1.085 38 F CA -0.889 57.044 58.000 -0.111 0.000 1.028 38 F CB 1.509 40.469 39.000 -0.066 0.000 1.177 38 F HN 0.623 nan 8.300 nan 0.000 0.487 39 Y N 0.746 121.083 120.300 0.062 0.000 2.553 39 Y HA 0.625 5.174 4.550 -0.002 0.000 0.347 39 Y C -2.743 173.204 175.900 0.079 0.000 1.019 39 Y CA -3.040 55.117 58.100 0.096 0.000 1.032 39 Y CB 0.734 39.246 38.460 0.087 0.000 1.284 39 Y HN 0.226 nan 8.280 nan 0.000 0.466 40 P HA -0.079 nan 4.420 nan 0.000 0.205 40 P C -0.619 176.662 177.300 -0.031 0.000 1.181 40 P CA 1.506 64.636 63.100 0.050 0.000 0.933 40 P CB 0.365 32.114 31.700 0.081 0.000 0.775 41 L N -2.013 119.240 121.223 0.051 0.000 2.409 41 L HA 0.361 4.700 4.340 -0.002 0.000 0.262 41 L C -0.448 176.413 176.870 -0.016 0.000 0.992 41 L CA -1.199 53.630 54.840 -0.019 0.000 0.817 41 L CB 1.940 43.956 42.059 -0.071 0.000 1.350 41 L HN -0.158 nan 8.230 nan 0.000 0.411 42 D N 0.995 121.307 120.400 -0.146 0.000 2.368 42 D HA 0.209 4.848 4.640 -0.002 0.000 0.240 42 D C 0.293 176.006 176.300 -0.979 0.000 1.169 42 D CA 0.422 53.925 54.000 -0.829 0.000 0.906 42 D CB 0.422 40.846 40.800 -0.627 0.000 1.187 42 D HN 0.415 nan 8.370 nan 0.000 0.435 43 F N -2.101 116.794 119.950 -1.758 0.000 2.953 43 F HA -0.251 4.275 4.527 -0.002 0.000 0.292 43 F C 0.933 176.386 175.800 -0.579 0.000 0.747 43 F CA 0.767 58.202 58.000 -0.942 0.000 1.222 43 F CB -2.631 36.021 39.000 -0.581 0.000 1.457 43 F HN 0.237 nan 8.300 nan 0.000 0.383 44 T N -2.603 111.703 114.554 -0.413 0.000 2.882 44 T HA 0.532 4.881 4.350 -0.002 0.000 0.287 44 T C 1.016 175.621 174.700 -0.159 0.000 0.992 44 T CA -0.582 61.261 62.100 -0.429 0.000 1.076 44 T CB 0.948 69.674 68.868 -0.238 0.000 0.961 44 T HN 0.003 nan 8.240 nan 0.000 0.490 45 F N 1.557 121.577 119.950 0.116 0.000 2.333 45 F HA 0.020 4.546 4.527 -0.002 0.000 0.300 45 F C 2.199 178.077 175.800 0.130 0.000 1.083 45 F CA 0.165 58.242 58.000 0.129 0.000 1.395 45 F CB -1.214 37.842 39.000 0.092 0.000 1.056 45 F HN 0.411 nan 8.300 nan 0.000 0.529 46 V N -2.450 117.600 119.914 0.226 0.000 2.878 46 V HA -0.138 3.981 4.120 -0.002 0.000 0.250 46 V C 2.205 178.398 176.094 0.166 0.000 1.075 46 V CA 0.966 63.373 62.300 0.177 0.000 1.096 46 V CB -0.700 31.206 31.823 0.140 0.000 0.724 46 V HN 0.454 nan 8.190 nan 0.000 0.467 47 C N 0.747 120.164 119.300 0.195 0.000 2.475 47 C HA 0.054 4.513 4.460 -0.002 0.000 0.279 47 C C 0.789 175.868 174.990 0.148 0.000 1.322 47 C CA 1.093 60.233 59.018 0.202 0.000 1.734 47 C CB -1.245 26.665 27.740 0.283 0.000 2.005 47 C HN 0.497 nan 8.230 nan 0.000 0.495 48 P HA -0.116 nan 4.420 nan 0.000 0.219 48 P C 1.527 178.779 177.300 -0.079 0.000 1.150 48 P CA 2.360 65.435 63.100 -0.041 0.000 0.814 48 P CB -0.437 31.282 31.700 0.031 0.000 0.787 49 T N -1.635 112.922 114.554 0.005 0.000 2.821 49 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 49 T C 1.959 176.653 174.700 -0.010 0.000 1.046 49 T CA 1.258 63.354 62.100 -0.006 0.000 1.139 49 T CB -0.804 68.077 68.868 0.022 0.000 0.871 49 T HN 0.142 nan 8.240 nan 0.000 0.454 50 E N 0.296 120.510 120.200 0.024 0.000 2.107 50 E HA -0.054 4.295 4.350 -0.002 0.000 0.191 50 E C 2.207 178.873 176.600 0.110 0.000 0.982 50 E CA 0.957 57.388 56.400 0.051 0.000 0.809 50 E CB -0.214 29.543 29.700 0.095 0.000 0.756 50 E HN 0.695 nan 8.360 nan 0.000 0.459 51 I N 0.748 121.355 120.570 0.063 0.000 2.252 51 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 51 I C 2.423 178.548 176.117 0.014 0.000 1.102 51 I CA 0.770 62.113 61.300 0.072 0.000 1.385 51 I CB -0.166 37.699 38.000 -0.227 0.000 1.064 51 I HN 0.134 nan 8.210 nan 0.000 0.414 52 I N 0.876 121.394 120.570 -0.086 0.000 2.163 52 I HA -0.337 3.831 4.170 -0.002 0.000 0.243 52 I C 2.821 178.916 176.117 -0.036 0.000 1.085 52 I CA 1.468 62.715 61.300 -0.089 0.000 1.347 52 I CB -0.445 37.489 38.000 -0.110 0.000 1.044 52 I HN 0.207 nan 8.210 nan 0.000 0.408 53 A N 0.586 123.383 122.820 -0.038 0.000 1.903 53 A HA -0.268 4.051 4.320 -0.002 0.000 0.219 53 A C 2.129 179.643 177.584 -0.116 0.000 1.191 53 A CA 1.879 53.860 52.037 -0.093 0.000 0.638 53 A CB -1.127 17.785 19.000 -0.146 0.000 0.823 53 A HN 0.366 nan 8.150 nan 0.000 0.451 54 F N -0.220 119.668 119.950 -0.105 0.000 2.146 54 F HA -0.111 4.415 4.527 -0.002 0.000 0.298 54 F C 2.988 178.746 175.800 -0.070 0.000 1.096 54 F CA 1.583 59.516 58.000 -0.111 0.000 1.275 54 F CB -0.447 38.424 39.000 -0.214 0.000 1.008 54 F HN 0.248 nan 8.300 nan 0.000 0.480 55 S N -0.196 115.572 115.700 0.112 0.000 2.370 55 S HA -0.197 4.272 4.470 -0.002 0.000 0.226 55 S C 1.795 176.396 174.600 0.002 0.000 1.033 55 S CA 1.808 60.019 58.200 0.017 0.000 1.011 55 S CB -0.406 62.764 63.200 -0.051 0.000 0.852 55 S HN 0.287 nan 8.310 nan 0.000 0.457 56 D N 1.340 121.740 120.400 -0.001 0.000 2.077 56 D HA -0.043 4.596 4.640 -0.002 0.000 0.193 56 D C 1.746 178.044 176.300 -0.003 0.000 0.989 56 D CA 1.045 55.041 54.000 -0.007 0.000 0.831 56 D CB -0.281 40.505 40.800 -0.025 0.000 0.979 56 D HN 0.369 nan 8.370 nan 0.000 0.449 57 K N 1.085 121.490 120.400 0.008 0.000 2.589 57 K HA 0.144 4.463 4.320 -0.002 0.000 0.192 57 K C 1.686 178.366 176.600 0.134 0.000 1.029 57 K CA 0.203 56.511 56.287 0.035 0.000 1.031 57 K CB 0.050 32.562 32.500 0.021 0.000 0.821 57 K HN 0.042 nan 8.250 nan 0.000 0.502 58 A N 2.095 124.956 122.820 0.069 0.000 1.917 58 A HA -0.243 4.076 4.320 -0.002 0.000 0.219 58 A C 2.417 179.838 177.584 -0.272 0.000 1.182 58 A CA 2.406 54.417 52.037 -0.043 0.000 0.633 58 A CB -0.626 18.264 19.000 -0.183 0.000 0.819 58 A HN 0.460 nan 8.150 nan 0.000 0.448 59 S N -0.273 115.301 115.700 -0.211 0.000 2.382 59 S HA -0.226 4.243 4.470 -0.002 0.000 0.228 59 S C 1.683 176.277 174.600 -0.010 0.000 1.027 59 S CA 1.456 59.582 58.200 -0.123 0.000 0.991 59 S CB -0.484 62.700 63.200 -0.025 0.000 0.823 59 S HN 0.665 nan 8.310 nan 0.000 0.469 60 E N 0.532 120.709 120.200 -0.038 0.000 2.097 60 E HA -0.100 4.249 4.350 -0.002 0.000 0.196 60 E C 1.533 178.059 176.600 -0.122 0.000 1.000 60 E CA 1.628 57.958 56.400 -0.116 0.000 0.804 60 E CB -0.269 29.285 29.700 -0.243 0.000 0.740 60 E HN 0.674 nan 8.360 nan 0.000 0.454 61 F N -0.454 119.508 119.950 0.020 0.000 2.128 61 F HA -0.124 4.402 4.527 -0.002 0.000 0.295 61 F C 2.374 178.306 175.800 0.220 0.000 1.100 61 F CA 1.137 59.205 58.000 0.114 0.000 1.260 61 F CB -0.361 38.734 39.000 0.158 0.000 1.009 61 F HN 0.087 nan 8.300 nan 0.000 0.476 62 H N 0.274 119.502 119.070 0.264 0.000 2.357 62 H HA -0.180 4.375 4.556 -0.002 0.000 0.296 62 H C 1.803 177.199 175.328 0.113 0.000 1.108 62 H CA 1.685 57.837 56.048 0.173 0.000 1.273 62 H CB -0.857 28.989 29.762 0.140 0.000 1.367 62 H HN 0.186 nan 8.280 nan 0.000 0.498 63 D N -0.116 120.406 120.400 0.203 0.000 2.117 63 D HA -0.105 4.533 4.640 -0.002 0.000 0.197 63 D C 1.787 178.135 176.300 0.080 0.000 0.987 63 D CA 1.437 55.500 54.000 0.105 0.000 0.829 63 D CB -0.406 40.423 40.800 0.049 0.000 0.961 63 D HN 0.393 nan 8.370 nan 0.000 0.460 64 V N -0.742 119.213 119.914 0.068 0.000 3.478 64 V HA 0.172 4.290 4.120 -0.002 0.000 0.323 64 V C 0.303 176.454 176.094 0.095 0.000 1.241 64 V CA 0.046 62.370 62.300 0.040 0.000 1.274 64 V CB -1.246 30.558 31.823 -0.031 0.000 1.115 64 V HN 0.120 nan 8.190 nan 0.000 0.424 65 N N -0.917 117.874 118.700 0.153 0.000 2.758 65 N HA -0.216 4.523 4.740 -0.002 0.000 0.248 65 N C -0.664 175.016 175.510 0.283 0.000 1.076 65 N CA 1.032 54.197 53.050 0.193 0.000 0.696 65 N CB -1.794 36.805 38.487 0.187 0.000 0.979 65 N HN 0.864 nan 8.380 nan 0.000 0.550 66 C N 0.745 120.237 119.300 0.320 0.000 2.441 66 C HA 0.587 5.046 4.460 -0.002 0.000 0.318 66 C C -0.290 174.935 174.990 0.392 0.000 1.222 66 C CA -0.798 58.456 59.018 0.393 0.000 1.474 66 C CB 0.997 29.006 27.740 0.449 0.000 2.125 66 C HN 0.337 nan 8.230 nan 0.000 0.479 67 E N 2.656 123.048 120.200 0.320 0.000 2.283 67 E HA 0.568 4.916 4.350 -0.002 0.000 0.267 67 E C -0.876 175.809 176.600 0.142 0.000 1.045 67 E CA -0.314 56.260 56.400 0.289 0.000 0.884 67 E CB 1.912 31.864 29.700 0.420 0.000 1.106 67 E HN 0.529 nan 8.360 nan 0.000 0.408 68 V N 1.720 121.697 119.914 0.104 0.000 2.483 68 V HA 0.329 4.448 4.120 -0.002 0.000 0.297 68 V C -0.594 175.460 176.094 -0.067 0.000 1.027 68 V CA -0.848 61.405 62.300 -0.079 0.000 0.855 68 V CB 1.941 33.652 31.823 -0.187 0.000 0.995 68 V HN 0.423 nan 8.190 nan 0.000 0.424 69 V N 4.468 124.270 119.914 -0.187 0.000 2.577 69 V HA 0.963 5.082 4.120 -0.002 0.000 0.303 69 V C 0.016 175.812 176.094 -0.497 0.000 1.042 69 V CA -0.189 61.954 62.300 -0.262 0.000 0.872 69 V CB 1.613 33.297 31.823 -0.231 0.000 0.998 69 V HN 1.118 nan 8.190 nan 0.000 0.423 70 A N 5.347 127.810 122.820 -0.595 0.000 2.304 70 A HA 0.899 5.218 4.320 -0.002 0.000 0.301 70 A C -0.429 176.748 177.584 -0.678 0.000 1.132 70 A CA -0.163 51.246 52.037 -1.046 0.000 0.819 70 A CB 1.628 20.072 19.000 -0.928 0.000 1.094 70 A HN 2.044 nan 8.150 nan 0.000 0.492 71 V N 1.729 121.184 119.914 -0.764 0.000 2.971 71 V HA 0.861 4.980 4.120 -0.002 0.000 0.309 71 V C -0.449 175.217 176.094 -0.712 0.000 1.130 71 V CA 0.548 62.450 62.300 -0.662 0.000 0.964 71 V CB 2.226 33.526 31.823 -0.872 0.000 1.029 71 V HN 2.026 nan 8.190 nan 0.000 0.427 72 S N 3.453 118.835 115.700 -0.530 0.000 2.615 72 S HA 0.416 4.885 4.470 -0.002 0.000 0.269 72 S C 0.292 174.754 174.600 -0.231 0.000 1.161 72 S CA 0.028 57.897 58.200 -0.553 0.000 0.817 72 S CB 1.141 63.650 63.200 -1.151 0.000 1.131 72 S HN 2.080 nan 8.310 nan 0.000 0.467 73 V N -1.090 118.718 119.914 -0.178 0.000 3.510 73 V HA 0.257 4.376 4.120 -0.002 0.000 0.270 73 V C 0.245 176.265 176.094 -0.124 0.000 1.201 73 V CA 0.418 62.651 62.300 -0.111 0.000 1.166 73 V CB -1.439 30.337 31.823 -0.078 0.000 0.825 73 V HN 0.715 nan 8.190 nan 0.000 0.484 74 D N 2.134 122.434 120.400 -0.166 0.000 2.358 74 D HA 0.252 4.890 4.640 -0.002 0.000 0.244 74 D C 0.523 176.630 176.300 -0.322 0.000 1.163 74 D CA 0.704 54.579 54.000 -0.209 0.000 0.945 74 D CB 1.560 42.249 40.800 -0.185 0.000 1.152 74 D HN 0.586 nan 8.370 nan 0.000 0.451 75 S N 0.261 115.811 115.700 -0.250 0.000 2.585 75 S HA -0.024 4.445 4.470 -0.002 0.000 0.273 75 S C 1.423 175.773 174.600 -0.417 0.000 1.339 75 S CA -0.551 57.495 58.200 -0.257 0.000 1.028 75 S CB 0.594 63.712 63.200 -0.137 0.000 0.906 75 S HN 0.563 nan 8.310 nan 0.000 0.528 76 H N 1.152 120.003 119.070 -0.365 0.000 2.518 76 H HA -0.063 4.491 4.556 -0.002 0.000 0.289 76 H C 0.951 176.096 175.328 -0.305 0.000 1.051 76 H CA 1.009 56.802 56.048 -0.425 0.000 1.280 76 H CB -0.583 28.814 29.762 -0.609 0.000 1.380 76 H HN 0.661 nan 8.280 nan 0.000 0.566 77 F N 1.766 121.456 119.950 -0.433 0.000 2.163 77 F HA -0.069 4.456 4.527 -0.002 0.000 0.297 77 F C 2.828 178.683 175.800 0.092 0.000 1.094 77 F CA 1.004 58.949 58.000 -0.091 0.000 1.290 77 F CB -0.227 38.667 39.000 -0.177 0.000 1.017 77 F HN 0.090 nan 8.300 nan 0.000 0.483 78 S N -1.218 114.600 115.700 0.197 0.000 2.399 78 S HA -0.184 4.285 4.470 -0.002 0.000 0.231 78 S C 1.833 176.639 174.600 0.344 0.000 1.022 78 S CA 0.934 59.310 58.200 0.293 0.000 0.983 78 S CB -0.379 62.937 63.200 0.193 0.000 0.803 78 S HN 0.341 nan 8.310 nan 0.000 0.480 79 H N 0.782 119.968 119.070 0.194 0.000 2.293 79 H HA 0.017 4.572 4.556 -0.002 0.000 0.300 79 H C 2.090 177.557 175.328 0.231 0.000 1.082 79 H CA 1.104 57.273 56.048 0.202 0.000 1.308 79 H CB -0.959 28.899 29.762 0.160 0.000 1.375 79 H HN 0.208 nan 8.280 nan 0.000 0.495 80 L N 0.847 122.312 121.223 0.403 0.000 1.990 80 L HA -0.161 4.178 4.340 -0.002 0.000 0.213 80 L C 2.494 179.552 176.870 0.313 0.000 1.072 80 L CA 2.087 57.122 54.840 0.325 0.000 0.755 80 L CB -1.320 40.955 42.059 0.360 0.000 0.889 80 L HN 0.261 nan 8.230 nan 0.000 0.432 81 A N -1.526 121.524 122.820 0.383 0.000 1.927 81 A HA -0.315 4.003 4.320 -0.002 0.000 0.220 81 A C 2.171 180.079 177.584 0.540 0.000 1.185 81 A CA 2.159 54.465 52.037 0.448 0.000 0.639 81 A CB -1.470 17.847 19.000 0.528 0.000 0.820 81 A HN 0.726 nan 8.150 nan 0.000 0.451 82 W N 0.210 121.600 121.300 0.149 0.000 2.381 82 W HA -0.043 4.616 4.660 -0.002 0.000 0.301 82 W C 1.967 178.472 176.519 -0.024 0.000 1.205 82 W CA 0.941 58.195 57.345 -0.151 0.000 1.285 82 W CB -0.691 28.419 29.460 -0.584 0.000 1.133 82 W HN 0.330 nan 8.180 nan 0.000 0.521 83 I N 1.017 121.664 120.570 0.127 0.000 2.264 83 I HA -0.365 3.803 4.170 -0.002 0.000 0.248 83 I C 1.580 177.733 176.117 0.060 0.000 1.111 83 I CA 1.430 62.731 61.300 0.002 0.000 1.382 83 I CB -0.565 37.449 38.000 0.022 0.000 1.060 83 I HN -0.103 nan 8.210 nan 0.000 0.418 84 N N 0.132 118.920 118.700 0.146 0.000 2.461 84 N HA 0.003 4.741 4.740 -0.002 0.000 0.188 84 N C 0.036 175.645 175.510 0.164 0.000 1.134 84 N CA 0.427 53.563 53.050 0.144 0.000 0.878 84 N CB -0.078 38.503 38.487 0.156 0.000 0.972 84 N HN 0.209 nan 8.380 nan 0.000 0.456 85 T N 2.603 117.278 114.554 0.202 0.000 2.771 85 T HA 0.297 4.645 4.350 -0.002 0.000 0.291 85 T C -2.486 172.282 174.700 0.113 0.000 0.954 85 T CA -1.321 60.906 62.100 0.212 0.000 1.045 85 T CB 1.797 70.892 68.868 0.379 0.000 0.917 85 T HN -0.053 nan 8.240 nan 0.000 0.484 86 P HA 0.208 nan 4.420 nan 0.000 0.268 86 P C 0.768 178.100 177.300 0.053 0.000 1.205 86 P CA -0.300 62.837 63.100 0.061 0.000 0.771 86 P CB 0.702 32.439 31.700 0.062 0.000 0.858 87 R N 2.502 123.012 120.500 0.017 0.000 2.091 87 R HA -0.207 4.132 4.340 -0.002 0.000 0.238 87 R C 2.062 178.385 176.300 0.039 0.000 1.136 87 R CA 1.465 57.567 56.100 0.003 0.000 0.959 87 R CB -0.350 29.938 30.300 -0.021 0.000 0.856 87 R HN 0.502 nan 8.270 nan 0.000 0.437 88 K N 0.934 121.358 120.400 0.040 0.000 2.117 88 K HA -0.202 4.117 4.320 -0.002 0.000 0.215 88 K C 0.368 177.010 176.600 0.070 0.000 1.053 88 K CA 1.982 58.298 56.287 0.048 0.000 0.935 88 K CB -0.137 32.389 32.500 0.043 0.000 0.719 88 K HN 0.325 nan 8.250 nan 0.000 0.460 89 N N -0.591 118.166 118.700 0.094 0.000 2.451 89 N HA 0.101 4.840 4.740 -0.002 0.000 0.264 89 N C 0.548 176.168 175.510 0.184 0.000 1.167 89 N CA 0.681 53.805 53.050 0.124 0.000 0.898 89 N CB 1.197 39.758 38.487 0.123 0.000 1.176 89 N HN 0.448 nan 8.380 nan 0.000 0.507 90 G N -0.324 108.583 108.800 0.178 0.000 2.179 90 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.260 90 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.260 90 G C 0.530 175.624 174.900 0.325 0.000 0.977 90 G CA 0.041 45.294 45.100 0.255 0.000 0.641 90 G HN 0.649 nan 8.290 nan 0.000 0.533 91 G N -1.016 107.917 108.800 0.221 0.000 2.508 91 G HA2 0.581 4.539 3.960 -0.002 0.000 0.278 91 G HA3 0.581 4.539 3.960 -0.002 0.000 0.278 91 G C 1.139 175.822 174.900 -0.362 0.000 1.389 91 G CA -0.037 45.095 45.100 0.054 0.000 1.050 91 G HN 0.471 nan 8.290 nan 0.000 0.522 92 L N -0.294 120.560 121.223 -0.614 0.000 2.425 92 L HA 0.302 4.641 4.340 -0.002 0.000 0.215 92 L C 1.759 178.463 176.870 -0.276 0.000 1.065 92 L CA 0.756 55.239 54.840 -0.596 0.000 0.842 92 L CB -0.582 40.986 42.059 -0.817 0.000 1.033 92 L HN 0.968 nan 8.230 nan 0.000 0.474 93 G N 0.027 108.730 108.800 -0.162 0.000 2.645 93 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.239 93 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.239 93 G C -0.284 174.602 174.900 -0.024 0.000 1.331 93 G CA 0.189 45.261 45.100 -0.046 0.000 0.890 93 G HN 0.494 nan 8.290 nan 0.000 0.572 94 H N -0.475 118.564 119.070 -0.053 0.000 3.094 94 H HA 0.439 4.993 4.556 -0.002 0.000 0.320 94 H C 0.530 175.824 175.328 -0.057 0.000 1.000 94 H CA 1.335 57.359 56.048 -0.041 0.000 1.413 94 H CB 0.344 30.091 29.762 -0.024 0.000 1.405 94 H HN 0.735 nan 8.280 nan 0.000 0.586 95 M N 4.402 123.627 119.600 -0.624 0.000 2.393 95 M HA 0.294 4.773 4.480 -0.002 0.000 0.316 95 M C -0.245 175.732 176.300 -0.540 0.000 1.087 95 M CA -0.265 54.765 55.300 -0.451 0.000 0.937 95 M CB 1.580 34.018 32.600 -0.269 0.000 1.668 95 M HN 0.695 nan 8.290 nan 0.000 0.438 96 N N 3.747 122.271 118.700 -0.293 0.000 2.254 96 N HA 0.248 4.986 4.740 -0.002 0.000 0.190 96 N C -0.358 175.148 175.510 -0.006 0.000 1.107 96 N CA 0.348 53.319 53.050 -0.131 0.000 0.869 96 N CB 0.179 38.642 38.487 -0.040 0.000 0.983 96 N HN 0.697 nan 8.380 nan 0.000 0.487 97 I N -2.112 118.438 120.570 -0.034 0.000 2.750 97 I HA 0.692 4.861 4.170 -0.002 0.000 0.308 97 I C -0.047 176.054 176.117 -0.026 0.000 1.016 97 I CA -1.333 59.976 61.300 0.014 0.000 1.098 97 I CB 1.641 39.643 38.000 0.005 0.000 1.279 97 I HN -0.285 nan 8.210 nan 0.000 0.454 98 A N 4.593 127.415 122.820 0.003 0.000 2.388 98 A HA 0.572 4.891 4.320 -0.002 0.000 0.257 98 A C -0.608 176.917 177.584 -0.100 0.000 1.095 98 A CA -0.259 51.770 52.037 -0.013 0.000 0.791 98 A CB 0.421 19.454 19.000 0.056 0.000 1.029 98 A HN 0.612 nan 8.150 nan 0.000 0.489 99 L N 2.764 123.926 121.223 -0.101 0.000 2.301 99 L HA 0.375 4.714 4.340 -0.002 0.000 0.278 99 L C -0.464 176.361 176.870 -0.075 0.000 1.022 99 L CA -0.214 54.499 54.840 -0.212 0.000 0.854 99 L CB 1.075 42.941 42.059 -0.320 0.000 1.226 99 L HN 0.698 nan 8.230 nan 0.000 0.429 100 L N 2.838 123.992 121.223 -0.116 0.000 2.326 100 L HA 0.481 4.820 4.340 -0.002 0.000 0.278 100 L C 0.410 177.354 176.870 0.123 0.000 1.092 100 L CA 0.438 55.261 54.840 -0.028 0.000 0.810 100 L CB 1.548 43.488 42.059 -0.198 0.000 1.153 100 L HN 0.580 nan 8.230 nan 0.000 0.439 101 S N 2.817 118.583 115.700 0.109 0.000 2.489 101 S HA 0.254 4.722 4.470 -0.002 0.000 0.277 101 S C -0.284 174.293 174.600 -0.038 0.000 1.230 101 S CA -0.520 57.679 58.200 -0.002 0.000 1.053 101 S CB 0.262 63.444 63.200 -0.029 0.000 0.955 101 S HN 0.697 nan 8.310 nan 0.000 0.488 102 D N 5.151 125.512 120.400 -0.066 0.000 2.683 102 D HA 0.206 4.844 4.640 -0.002 0.000 0.309 102 D C 1.163 177.438 176.300 -0.043 0.000 1.238 102 D CA -0.302 53.671 54.000 -0.045 0.000 0.936 102 D CB -0.224 40.554 40.800 -0.037 0.000 1.001 102 D HN 0.561 nan 8.370 nan 0.000 0.505 103 L N 0.659 121.860 121.223 -0.036 0.000 2.012 103 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 103 L C 1.933 178.790 176.870 -0.021 0.000 1.073 103 L CA 1.807 56.625 54.840 -0.036 0.000 0.748 103 L CB -0.309 41.740 42.059 -0.017 0.000 0.891 103 L HN 0.382 nan 8.230 nan 0.000 0.431 104 T N -4.110 110.442 114.554 -0.004 0.000 3.163 104 T HA -0.086 4.263 4.350 -0.002 0.000 0.260 104 T C 1.093 175.794 174.700 0.002 0.000 1.156 104 T CA 0.430 62.532 62.100 0.004 0.000 1.072 104 T CB -0.136 68.743 68.868 0.018 0.000 0.937 104 T HN 0.331 nan 8.240 nan 0.000 0.528 105 K N -0.518 119.879 120.400 -0.005 0.000 3.363 105 K HA -0.253 4.066 4.320 -0.002 0.000 0.313 105 K C 1.505 178.111 176.600 0.010 0.000 1.259 105 K CA 1.051 57.335 56.287 -0.005 0.000 0.942 105 K CB -0.930 31.562 32.500 -0.014 0.000 1.229 105 K HN 0.285 nan 8.250 nan 0.000 0.440 106 Q N 0.225 120.041 119.800 0.027 0.000 2.172 106 Q HA 0.048 4.386 4.340 -0.002 0.000 0.200 106 Q C 1.861 177.906 176.000 0.075 0.000 0.964 106 Q CA 1.281 57.111 55.803 0.045 0.000 0.855 106 Q CB 0.116 28.888 28.738 0.056 0.000 0.918 106 Q HN 0.542 nan 8.270 nan 0.000 0.444 107 I N 0.108 120.730 120.570 0.087 0.000 2.163 107 I HA -0.237 3.931 4.170 -0.002 0.000 0.240 107 I C 2.084 178.291 176.117 0.149 0.000 1.081 107 I CA 1.032 62.418 61.300 0.143 0.000 1.353 107 I CB -0.311 37.729 38.000 0.067 0.000 1.054 107 I HN 0.018 nan 8.210 nan 0.000 0.407 108 S N 0.430 116.175 115.700 0.076 0.000 2.419 108 S HA -0.226 4.243 4.470 -0.002 0.000 0.235 108 S C 1.989 176.518 174.600 -0.118 0.000 1.019 108 S CA 1.291 59.409 58.200 -0.137 0.000 0.982 108 S CB -0.444 62.699 63.200 -0.096 0.000 0.789 108 S HN 0.385 nan 8.310 nan 0.000 0.490 109 R N 1.254 121.737 120.500 -0.028 0.000 2.073 109 R HA -0.075 4.263 4.340 -0.002 0.000 0.229 109 R C 1.286 177.578 176.300 -0.013 0.000 1.120 109 R CA 1.515 57.602 56.100 -0.023 0.000 0.967 109 R CB -0.203 30.094 30.300 -0.005 0.000 0.862 109 R HN 0.188 nan 8.270 nan 0.000 0.436 110 D N -0.466 119.953 120.400 0.031 0.000 2.178 110 D HA -0.152 4.487 4.640 -0.002 0.000 0.202 110 D C 0.898 177.130 176.300 -0.112 0.000 0.974 110 D CA 1.169 55.166 54.000 -0.005 0.000 0.841 110 D CB -0.042 40.791 40.800 0.057 0.000 0.953 110 D HN 0.326 nan 8.370 nan 0.000 0.478 111 Y N -0.051 120.132 120.300 -0.195 0.000 2.461 111 Y HA 0.283 4.831 4.550 -0.002 0.000 0.277 111 Y C 1.515 177.322 175.900 -0.156 0.000 1.182 111 Y CA 0.090 58.010 58.100 -0.300 0.000 1.276 111 Y CB 0.210 38.341 38.460 -0.548 0.000 1.087 111 Y HN -0.056 nan 8.280 nan 0.000 0.519 112 G N 0.982 109.761 108.800 -0.034 0.000 2.338 112 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.296 112 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.296 112 G C 0.543 175.426 174.900 -0.029 0.000 1.040 112 G CA 0.760 45.846 45.100 -0.024 0.000 1.004 112 G HN 0.665 nan 8.290 nan 0.000 0.509 113 V N -2.886 116.956 119.914 -0.122 0.000 3.398 113 V HA 0.618 4.737 4.120 -0.002 0.000 0.298 113 V C 0.726 176.736 176.094 -0.140 0.000 1.496 113 V CA 0.351 62.556 62.300 -0.157 0.000 1.044 113 V CB 0.559 32.194 31.823 -0.313 0.000 0.880 113 V HN 0.752 nan 8.190 nan 0.000 0.443 114 L N 2.380 123.533 121.223 -0.116 0.000 2.283 114 L HA 0.552 4.891 4.340 -0.002 0.000 0.287 114 L C -0.219 176.622 176.870 -0.047 0.000 1.073 114 L CA -0.322 54.470 54.840 -0.079 0.000 0.822 114 L CB 0.763 42.783 42.059 -0.065 0.000 1.186 114 L HN 0.169 nan 8.230 nan 0.000 0.436 115 L N 5.893 127.094 121.223 -0.037 0.000 2.485 115 L HA 0.133 4.471 4.340 -0.002 0.000 0.279 115 L C 1.544 178.401 176.870 -0.022 0.000 1.124 115 L CA 0.647 55.473 54.840 -0.024 0.000 0.888 115 L CB 0.074 42.123 42.059 -0.016 0.000 1.217 115 L HN 0.676 nan 8.230 nan 0.000 0.464 116 E N 2.684 122.873 120.200 -0.020 0.000 2.153 116 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 116 E C 1.809 178.400 176.600 -0.015 0.000 0.988 116 E CA 1.054 57.444 56.400 -0.017 0.000 0.811 116 E CB 0.149 29.840 29.700 -0.015 0.000 0.746 116 E HN 0.883 nan 8.360 nan 0.000 0.466 117 G N 2.811 111.603 108.800 -0.012 0.000 2.739 117 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 117 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 117 G C -0.508 174.386 174.900 -0.011 0.000 1.298 117 G CA 1.213 46.307 45.100 -0.010 0.000 0.804 117 G HN 0.327 nan 8.290 nan 0.000 0.623 118 P HA 0.129 nan 4.420 nan 0.000 0.222 118 P C 1.064 178.353 177.300 -0.020 0.000 1.153 118 P CA 1.586 64.677 63.100 -0.014 0.000 0.798 118 P CB -0.074 31.619 31.700 -0.012 0.000 0.796 119 G N 0.368 109.155 108.800 -0.021 0.000 2.207 119 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.216 119 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.216 119 G C -0.291 174.589 174.900 -0.033 0.000 1.053 119 G CA 0.105 45.190 45.100 -0.026 0.000 0.764 119 G HN 0.615 nan 8.290 nan 0.000 0.495 120 L N -3.032 118.172 121.223 -0.032 0.000 2.415 120 L HA 0.983 5.322 4.340 -0.002 0.000 0.256 120 L C 0.108 176.958 176.870 -0.035 0.000 1.010 120 L CA -0.863 53.954 54.840 -0.038 0.000 0.826 120 L CB 1.604 43.642 42.059 -0.035 0.000 1.405 120 L HN 0.803 nan 8.230 nan 0.000 0.410 121 A N 2.048 124.846 122.820 -0.035 0.000 2.340 121 A HA 0.600 4.919 4.320 -0.002 0.000 0.268 121 A C 0.135 177.720 177.584 0.002 0.000 1.100 121 A CA -0.579 51.438 52.037 -0.034 0.000 0.803 121 A CB 0.549 19.551 19.000 0.002 0.000 1.043 121 A HN 0.759 nan 8.150 nan 0.000 0.488 122 L N 0.763 121.978 121.223 -0.012 0.000 2.470 122 L HA 0.222 4.561 4.340 -0.002 0.000 0.243 122 L C 1.005 177.928 176.870 0.089 0.000 1.227 122 L CA -0.222 54.634 54.840 0.027 0.000 0.824 122 L CB 0.276 42.335 42.059 0.001 0.000 1.175 122 L HN 0.718 nan 8.230 nan 0.000 0.503 123 R N 0.652 121.217 120.500 0.109 0.000 4.138 123 R HA 0.179 4.517 4.340 -0.002 0.000 0.206 123 R C 0.046 176.433 176.300 0.145 0.000 1.667 123 R CA -0.304 55.900 56.100 0.174 0.000 1.481 123 R CB -0.223 30.174 30.300 0.162 0.000 1.388 123 R HN 0.659 nan 8.270 nan 0.000 0.776 124 G N 0.988 109.891 108.800 0.171 0.000 2.425 124 G HA2 0.492 4.451 3.960 -0.002 0.000 0.302 124 G HA3 0.492 4.451 3.960 -0.002 0.000 0.302 124 G C -1.036 173.976 174.900 0.186 0.000 1.159 124 G CA -0.485 44.658 45.100 0.072 0.000 0.865 124 G HN 0.338 nan 8.290 nan 0.000 0.515 125 L N 0.486 121.639 121.223 -0.116 0.000 2.464 125 L HA 0.716 5.055 4.340 -0.002 0.000 0.266 125 L C -1.612 175.079 176.870 -0.299 0.000 0.965 125 L CA -0.889 53.950 54.840 -0.001 0.000 0.833 125 L CB 1.798 43.898 42.059 0.068 0.000 1.296 125 L HN 0.465 nan 8.230 nan 0.000 0.405 126 F N 4.852 124.885 119.950 0.139 0.000 2.540 126 F HA 0.543 5.069 4.527 -0.002 0.000 0.317 126 F C -0.131 175.756 175.800 0.145 0.000 1.104 126 F CA -0.533 57.547 58.000 0.135 0.000 0.913 126 F CB 2.016 41.136 39.000 0.200 0.000 1.170 126 F HN 0.153 nan 8.300 nan 0.000 0.450 127 I N 4.948 125.715 120.570 0.329 0.000 2.328 127 I HA 0.385 4.553 4.170 -0.002 0.000 0.287 127 I C -0.748 175.481 176.117 0.187 0.000 1.012 127 I CA -0.339 61.127 61.300 0.276 0.000 1.195 127 I CB 0.974 39.163 38.000 0.315 0.000 1.350 127 I HN 0.429 nan 8.210 nan 0.000 0.464 128 I N 5.804 126.473 120.570 0.165 0.000 2.404 128 I HA 0.214 4.383 4.170 -0.002 0.000 0.293 128 I C -0.105 175.989 176.117 -0.038 0.000 0.992 128 I CA -0.680 60.664 61.300 0.075 0.000 1.149 128 I CB 1.476 39.539 38.000 0.104 0.000 1.315 128 I HN 0.550 nan 8.210 nan 0.000 0.446 129 D N 7.308 127.591 120.400 -0.194 0.000 2.383 129 D HA 0.217 4.855 4.640 -0.002 0.000 0.248 129 D C -1.938 174.120 176.300 -0.403 0.000 1.170 129 D CA -2.100 51.555 54.000 -0.575 0.000 0.977 129 D CB 0.240 40.750 40.800 -0.483 0.000 1.120 129 D HN 0.175 nan 8.370 nan 0.000 0.481 130 P HA -0.165 nan 4.420 nan 0.000 0.221 130 P C 0.062 177.315 177.300 -0.078 0.000 1.141 130 P CA 1.263 64.243 63.100 -0.199 0.000 0.794 130 P CB -0.053 31.548 31.700 -0.164 0.000 0.764 131 N N -1.642 117.011 118.700 -0.078 0.000 2.280 131 N HA 0.234 4.972 4.740 -0.002 0.000 0.192 131 N C 0.983 176.539 175.510 0.076 0.000 1.109 131 N CA 0.679 53.735 53.050 0.010 0.000 0.855 131 N CB 0.100 38.595 38.487 0.014 0.000 0.974 131 N HN 0.071 nan 8.380 nan 0.000 0.482 132 G N -0.005 108.815 108.800 0.033 0.000 2.132 132 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.228 132 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.228 132 G C -0.384 174.546 174.900 0.050 0.000 1.000 132 G CA -0.210 44.948 45.100 0.095 0.000 0.693 132 G HN 0.128 nan 8.290 nan 0.000 0.515 133 V N 1.476 121.345 119.914 -0.075 0.000 2.427 133 V HA 0.612 4.731 4.120 -0.002 0.000 0.286 133 V C 0.845 176.889 176.094 -0.084 0.000 1.034 133 V CA -0.483 61.717 62.300 -0.167 0.000 0.893 133 V CB 1.516 33.198 31.823 -0.236 0.000 0.982 133 V HN 0.708 nan 8.190 nan 0.000 0.452 134 I N 4.633 125.180 120.570 -0.038 0.000 2.452 134 I HA 0.316 4.485 4.170 -0.002 0.000 0.287 134 I C 0.825 176.925 176.117 -0.027 0.000 1.079 134 I CA 0.625 61.949 61.300 0.040 0.000 1.387 134 I CB 0.540 38.637 38.000 0.163 0.000 1.404 134 I HN 0.435 nan 8.210 nan 0.000 0.522 135 K N 4.888 125.225 120.400 -0.104 0.000 2.367 135 K HA 0.170 4.488 4.320 -0.002 0.000 0.195 135 K C -0.231 176.320 176.600 -0.081 0.000 1.060 135 K CA 0.241 56.344 56.287 -0.306 0.000 1.022 135 K CB -0.208 31.677 32.500 -1.024 0.000 0.894 135 K HN 0.886 nan 8.250 nan 0.000 0.540 136 H N -0.237 118.816 119.070 -0.029 0.000 3.085 136 H HA 0.449 5.003 4.556 -0.002 0.000 0.356 136 H C -1.932 173.438 175.328 0.068 0.000 1.178 136 H CA -1.208 54.902 56.048 0.103 0.000 1.214 136 H CB 0.962 30.864 29.762 0.235 0.000 1.881 136 H HN -0.071 nan 8.280 nan 0.000 0.538 137 L N 1.524 122.307 121.223 -0.734 0.000 2.431 137 L HA 0.827 5.166 4.340 -0.002 0.000 0.266 137 L C -1.148 175.236 176.870 -0.809 0.000 0.978 137 L CA -0.627 53.727 54.840 -0.811 0.000 0.822 137 L CB 2.168 43.872 42.059 -0.591 0.000 1.310 137 L HN 0.493 nan 8.230 nan 0.000 0.409 138 S N 1.455 116.800 115.700 -0.592 0.000 2.537 138 S HA 0.921 5.390 4.470 -0.002 0.000 0.301 138 S C -0.629 173.834 174.600 -0.228 0.000 1.092 138 S CA -0.683 57.367 58.200 -0.251 0.000 1.048 138 S CB 2.068 65.245 63.200 -0.037 0.000 1.053 138 S HN 0.540 nan 8.310 nan 0.000 0.501 139 V N 3.315 123.157 119.914 -0.120 0.000 2.567 139 V HA 0.436 4.555 4.120 -0.002 0.000 0.298 139 V C -0.965 175.120 176.094 -0.014 0.000 1.047 139 V CA -0.941 61.317 62.300 -0.070 0.000 0.880 139 V CB 1.816 33.592 31.823 -0.077 0.000 1.009 139 V HN 0.757 nan 8.190 nan 0.000 0.429 140 N N 2.126 120.837 118.700 0.019 0.000 2.417 140 N HA 0.366 5.104 4.740 -0.002 0.000 0.300 140 N C -0.505 175.028 175.510 0.039 0.000 1.102 140 N CA -0.585 52.486 53.050 0.035 0.000 0.886 140 N CB 1.788 40.309 38.487 0.056 0.000 1.203 140 N HN 0.726 nan 8.380 nan 0.000 0.496 141 D N 0.648 121.068 120.400 0.034 0.000 2.390 141 D HA -0.010 4.629 4.640 -0.002 0.000 0.236 141 D C 1.518 177.849 176.300 0.052 0.000 1.189 141 D CA 0.034 54.055 54.000 0.036 0.000 0.887 141 D CB 0.864 41.682 40.800 0.031 0.000 1.198 141 D HN 0.366 nan 8.370 nan 0.000 0.444 142 L N 2.401 123.655 121.223 0.052 0.000 2.051 142 L HA -0.156 4.182 4.340 -0.002 0.000 0.214 142 L C -0.525 176.391 176.870 0.077 0.000 1.076 142 L CA 1.155 56.035 54.840 0.065 0.000 0.758 142 L CB -1.349 40.742 42.059 0.052 0.000 0.890 142 L HN 0.541 nan 8.230 nan 0.000 0.433 143 P HA 0.071 nan 4.420 nan 0.000 0.253 143 P C -0.245 177.100 177.300 0.076 0.000 1.260 143 P CA 0.656 63.800 63.100 0.074 0.000 0.800 143 P CB 0.361 32.100 31.700 0.065 0.000 1.162 144 V N 0.202 120.160 119.914 0.074 0.000 2.483 144 V HA 0.573 4.692 4.120 -0.002 0.000 0.297 144 V C 0.778 176.916 176.094 0.074 0.000 1.027 144 V CA -0.805 61.534 62.300 0.066 0.000 0.855 144 V CB 1.663 33.517 31.823 0.051 0.000 0.995 144 V HN 0.062 nan 8.190 nan 0.000 0.424 145 G N 3.677 112.519 108.800 0.070 0.000 2.539 145 G HA2 0.508 4.467 3.960 -0.002 0.000 0.258 145 G HA3 0.508 4.467 3.960 -0.002 0.000 0.258 145 G C -0.220 174.714 174.900 0.058 0.000 1.202 145 G CA -0.435 44.709 45.100 0.074 0.000 0.851 145 G HN 0.639 nan 8.290 nan 0.000 0.556 146 R N -0.347 120.193 120.500 0.067 0.000 2.560 146 R HA 0.402 4.741 4.340 -0.002 0.000 0.270 146 R C 0.585 176.879 176.300 -0.010 0.000 1.074 146 R CA -0.143 55.988 56.100 0.052 0.000 1.140 146 R CB 1.044 31.403 30.300 0.098 0.000 1.073 146 R HN 0.494 nan 8.270 nan 0.000 0.527 147 S N 1.212 116.895 115.700 -0.028 0.000 2.430 147 S HA 0.098 4.567 4.470 -0.002 0.000 0.289 147 S C 1.208 175.706 174.600 -0.170 0.000 1.143 147 S CA -0.828 57.319 58.200 -0.089 0.000 1.067 147 S CB 0.834 63.998 63.200 -0.060 0.000 0.964 147 S HN 0.424 nan 8.310 nan 0.000 0.485 148 V N 5.175 124.882 119.914 -0.344 0.000 2.392 148 V HA -0.085 4.034 4.120 -0.002 0.000 0.249 148 V C 2.624 178.567 176.094 -0.252 0.000 1.059 148 V CA 1.678 63.621 62.300 -0.594 0.000 1.051 148 V CB -0.686 30.671 31.823 -0.776 0.000 0.658 148 V HN 0.748 nan 8.190 nan 0.000 0.455 149 E N 0.036 120.124 120.200 -0.186 0.000 2.077 149 E HA -0.219 4.129 4.350 -0.002 0.000 0.193 149 E C 2.252 178.790 176.600 -0.103 0.000 0.989 149 E CA 1.418 57.734 56.400 -0.140 0.000 0.800 149 E CB -0.163 29.465 29.700 -0.120 0.000 0.746 149 E HN 0.686 nan 8.360 nan 0.000 0.452 150 E N 0.153 120.306 120.200 -0.078 0.000 2.072 150 E HA -0.103 4.245 4.350 -0.002 0.000 0.191 150 E C 1.922 178.508 176.600 -0.024 0.000 0.985 150 E CA 1.787 58.154 56.400 -0.055 0.000 0.801 150 E CB -0.375 29.301 29.700 -0.039 0.000 0.750 150 E HN 0.099 nan 8.360 nan 0.000 0.452 151 T N 1.120 115.696 114.554 0.036 0.000 2.746 151 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 151 T C 1.702 176.533 174.700 0.218 0.000 1.039 151 T CA 1.261 63.457 62.100 0.161 0.000 1.142 151 T CB -0.379 68.669 68.868 0.300 0.000 0.866 151 T HN 0.159 nan 8.240 nan 0.000 0.444 152 L N 1.391 122.683 121.223 0.116 0.000 2.046 152 L HA 0.050 4.389 4.340 -0.002 0.000 0.208 152 L C 2.496 179.294 176.870 -0.120 0.000 1.077 152 L CA 1.708 56.446 54.840 -0.170 0.000 0.747 152 L CB -0.538 41.176 42.059 -0.575 0.000 0.896 152 L HN 0.047 nan 8.230 nan 0.000 0.432 153 R N -0.700 119.740 120.500 -0.099 0.000 2.105 153 R HA -0.164 4.174 4.340 -0.002 0.000 0.239 153 R C 2.282 178.530 176.300 -0.086 0.000 1.135 153 R CA 1.882 57.924 56.100 -0.096 0.000 0.967 153 R CB -0.335 29.906 30.300 -0.098 0.000 0.861 153 R HN 0.461 nan 8.270 nan 0.000 0.442 154 L N -0.108 121.079 121.223 -0.060 0.000 2.072 154 L HA -0.138 4.200 4.340 -0.002 0.000 0.205 154 L C 2.402 179.329 176.870 0.095 0.000 1.079 154 L CA 0.748 55.549 54.840 -0.065 0.000 0.752 154 L CB -0.196 41.812 42.059 -0.084 0.000 0.906 154 L HN 0.049 nan 8.230 nan 0.000 0.436 155 V N -0.063 119.941 119.914 0.150 0.000 2.295 155 V HA -0.323 3.795 4.120 -0.002 0.000 0.246 155 V C 2.462 178.553 176.094 -0.005 0.000 1.049 155 V CA 1.810 64.200 62.300 0.149 0.000 1.024 155 V CB -0.544 31.381 31.823 0.170 0.000 0.648 155 V HN 0.409 nan 8.190 nan 0.000 0.447 156 K N 0.274 120.650 120.400 -0.039 0.000 2.009 156 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 156 K C 2.362 178.973 176.600 0.017 0.000 1.049 156 K CA 1.660 57.923 56.287 -0.040 0.000 0.929 156 K CB -0.609 31.864 32.500 -0.045 0.000 0.714 156 K HN 0.456 nan 8.250 nan 0.000 0.440 157 A N 0.978 123.775 122.820 -0.038 0.000 1.927 157 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 157 A C 1.993 179.526 177.584 -0.085 0.000 1.185 157 A CA 1.716 53.682 52.037 -0.119 0.000 0.639 157 A CB -0.854 17.958 19.000 -0.314 0.000 0.820 157 A HN 0.249 nan 8.150 nan 0.000 0.451 158 F N -0.333 119.645 119.950 0.045 0.000 2.325 158 F HA -0.090 4.436 4.527 -0.002 0.000 0.299 158 F C 2.676 178.555 175.800 0.133 0.000 1.090 158 F CA 1.557 59.621 58.000 0.106 0.000 1.392 158 F CB -0.387 38.715 39.000 0.171 0.000 1.053 158 F HN 0.309 nan 8.300 nan 0.000 0.521 159 Q N -1.002 118.920 119.800 0.204 0.000 2.049 159 Q HA -0.168 4.170 4.340 -0.002 0.000 0.198 159 Q C 2.116 178.224 176.000 0.179 0.000 0.971 159 Q CA 1.388 57.276 55.803 0.141 0.000 0.833 159 Q CB -0.460 28.255 28.738 -0.039 0.000 0.896 159 Q HN 0.300 nan 8.270 nan 0.000 0.434 160 F N 0.860 120.819 119.950 0.014 0.000 2.032 160 F HA -0.315 4.210 4.527 -0.002 0.000 0.297 160 F C 2.183 178.001 175.800 0.031 0.000 1.125 160 F CA 1.663 59.666 58.000 0.004 0.000 1.202 160 F CB -0.859 38.121 39.000 -0.033 0.000 0.958 160 F HN -0.061 nan 8.300 nan 0.000 0.491 161 V N -0.030 120.100 119.914 0.361 0.000 3.026 161 V HA -0.208 3.911 4.120 -0.002 0.000 0.265 161 V C 1.820 178.043 176.094 0.216 0.000 1.121 161 V CA 2.075 64.519 62.300 0.240 0.000 1.142 161 V CB -0.633 31.265 31.823 0.125 0.000 0.730 161 V HN 0.503 nan 8.190 nan 0.000 0.503 162 E N -0.692 119.643 120.200 0.224 0.000 2.476 162 E HA 0.437 4.786 4.350 -0.002 0.000 0.196 162 E C 0.309 176.989 176.600 0.134 0.000 1.029 162 E CA 0.464 56.975 56.400 0.186 0.000 0.896 162 E CB 0.532 30.370 29.700 0.230 0.000 1.012 162 E HN 0.682 nan 8.360 nan 0.000 0.475 163 A N 0.000 122.888 122.820 0.113 0.000 2.254 163 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 163 A CA 0.000 52.069 52.037 0.053 0.000 0.836 163 A CB 0.000 19.009 19.000 0.016 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486