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 1gyh_1_D DATA FIRST_RESID 31 DATA SEQUENCE AKQVDVHDPV MTREGDTWYL FSTGPGITIY SSKDRVNWRY SDRAFATEPT DATA SEQUENCE WAKRVSPSFD GHLWAPDIYQ HKGLFYLYYS VSAFGKNTSA IGVTVNKTLN DATA SEQUENCE PASPDYRWED KGIVIESVPQ RDLWNAIAPA IIADDHGQVW MSFGSFWGGL DATA SEQUENCE KLFKLNDDLT RPAEPQEWHS IAKLERSVLM DDSQAGSAQI EAPFILRKGD DATA SEQUENCE YYYLFASWGL CCRKGDSTYH LVVGRSKQVT GPYLDKTGRD MNQGGGSLLI DATA SEQUENCE KGNKRWVGLG HNSAYTWDGK DYLVLHAYEA ADNYLQKLKI LNLHWDGEGW DATA SEQUENCE PQVDEKELDS YISQRL 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.588 177.584 0.007 0.000 1.274 31 A CA 0.000 52.040 52.037 0.004 0.000 0.836 31 A CB 0.000 19.002 19.000 0.003 0.000 0.831 32 K N 1.310 121.718 120.400 0.014 0.000 2.126 32 K HA 0.504 4.824 4.320 -0.000 0.000 0.257 32 K C -0.264 176.348 176.600 0.021 0.000 1.007 32 K CA -0.401 55.897 56.287 0.018 0.000 0.928 32 K CB 0.597 33.110 32.500 0.021 0.000 1.013 32 K HN 0.472 nan 8.250 nan 0.000 0.473 33 Q N 0.705 120.523 119.800 0.030 0.000 2.417 33 Q HA 0.127 4.467 4.340 -0.000 0.000 0.241 33 Q C -0.342 175.667 176.000 0.016 0.000 1.008 33 Q CA -0.396 55.428 55.803 0.035 0.000 0.901 33 Q CB 1.292 30.077 28.738 0.078 0.000 1.259 33 Q HN 0.360 nan 8.270 nan 0.000 0.489 34 V N 2.634 122.535 119.914 -0.021 0.000 2.488 34 V HA 0.092 4.212 4.120 -0.000 0.000 0.277 34 V C -0.606 175.437 176.094 -0.085 0.000 1.046 34 V CA -0.511 61.716 62.300 -0.121 0.000 0.986 34 V CB 0.928 32.542 31.823 -0.348 0.000 0.989 34 V HN 0.811 nan 8.190 nan 0.000 0.475 35 D N 7.246 127.620 120.400 -0.043 0.000 2.313 35 D HA 0.421 5.061 4.640 -0.000 0.000 0.239 35 D C -0.094 176.218 176.300 0.019 0.000 1.142 35 D CA -0.205 53.804 54.000 0.014 0.000 0.847 35 D CB 1.705 42.537 40.800 0.053 0.000 1.082 35 D HN 0.676 nan 8.370 nan 0.000 0.480 36 V N -0.399 119.528 119.914 0.021 0.000 3.141 36 V HA 0.641 4.761 4.120 -0.000 0.000 0.312 36 V C -1.029 175.115 176.094 0.083 0.000 1.157 36 V CA -0.806 61.535 62.300 0.069 0.000 1.041 36 V CB 2.489 34.326 31.823 0.023 0.000 1.071 36 V HN 0.821 nan 8.190 nan 0.000 0.441 37 H N 1.050 120.109 119.070 -0.019 0.000 2.966 37 H HA 0.328 4.884 4.556 -0.000 0.000 0.347 37 H C -1.326 174.044 175.328 0.070 0.000 1.048 37 H CA 0.381 56.353 56.048 -0.126 0.000 1.295 37 H CB 1.778 31.397 29.762 -0.239 0.000 1.744 37 H HN 1.077 nan 8.280 nan 0.000 0.513 38 D N 2.839 123.311 120.400 0.118 0.000 2.718 38 D HA -0.113 4.527 4.640 -0.000 0.000 0.242 38 D C -2.538 173.828 176.300 0.110 0.000 1.123 38 D CA 0.048 54.005 54.000 -0.073 0.000 0.690 38 D CB -0.879 39.614 40.800 -0.512 0.000 1.059 38 D HN 0.394 nan 8.370 nan 0.000 0.429 39 P HA 0.301 nan 4.420 nan 0.000 0.278 39 P C 0.123 177.568 177.300 0.242 0.000 1.238 39 P CA -0.324 62.884 63.100 0.179 0.000 0.794 39 P CB 1.767 33.522 31.700 0.091 0.000 0.955 40 V N -0.406 119.720 119.914 0.354 0.000 3.078 40 V HA 0.755 4.875 4.120 -0.000 0.000 0.311 40 V C -0.575 175.846 176.094 0.545 0.000 1.138 40 V CA -1.084 61.504 62.300 0.480 0.000 1.007 40 V CB 2.243 34.373 31.823 0.511 0.000 1.045 40 V HN 0.429 nan 8.190 nan 0.000 0.432 41 M N 1.674 121.567 119.600 0.487 0.000 2.531 41 M HA 0.760 5.240 4.480 -0.000 0.000 0.286 41 M C -0.699 175.771 176.300 0.283 0.000 1.232 41 M CA -0.264 55.272 55.300 0.394 0.000 0.877 41 M CB 2.780 35.558 32.600 0.297 0.000 1.726 41 M HN 0.995 nan 8.290 nan 0.000 0.463 42 T N 0.337 115.187 114.554 0.494 0.000 2.792 42 T HA 0.571 4.921 4.350 -0.000 0.000 0.303 42 T C -1.944 173.001 174.700 0.409 0.000 1.310 42 T CA -0.699 61.675 62.100 0.456 0.000 1.007 42 T CB 2.343 71.519 68.868 0.514 0.000 1.335 42 T HN 0.741 nan 8.240 nan 0.000 0.504 43 R N 1.720 122.353 120.500 0.222 0.000 2.437 43 R HA 0.529 4.869 4.340 -0.000 0.000 0.310 43 R C -0.962 175.393 176.300 0.093 0.000 0.955 43 R CA -0.528 55.517 56.100 -0.090 0.000 0.851 43 R CB 1.168 31.078 30.300 -0.650 0.000 1.161 43 R HN 0.663 nan 8.270 nan 0.000 0.446 44 E N 3.721 124.003 120.200 0.137 0.000 2.114 44 E HA 0.344 4.694 4.350 -0.000 0.000 0.266 44 E C 0.214 176.826 176.600 0.019 0.000 0.896 44 E CA 0.119 56.624 56.400 0.174 0.000 0.750 44 E CB 1.118 30.948 29.700 0.216 0.000 1.121 44 E HN 0.875 nan 8.360 nan 0.000 0.413 45 G N 5.251 114.037 108.800 -0.023 0.000 2.602 45 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.310 45 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.310 45 G C 0.395 175.176 174.900 -0.198 0.000 1.183 45 G CA 0.594 45.648 45.100 -0.078 0.000 0.979 45 G HN 0.765 nan 8.290 nan 0.000 0.545 46 D N 0.419 120.694 120.400 -0.208 0.000 2.463 46 D HA 0.380 5.020 4.640 -0.000 0.000 0.224 46 D C 0.524 176.576 176.300 -0.412 0.000 1.174 46 D CA 0.728 54.543 54.000 -0.308 0.000 0.829 46 D CB 0.048 40.740 40.800 -0.179 0.000 0.993 46 D HN 0.451 nan 8.370 nan 0.000 0.497 47 T N 0.673 114.985 114.554 -0.405 0.000 2.792 47 T HA 0.352 4.702 4.350 -0.000 0.000 0.280 47 T C -0.710 173.682 174.700 -0.514 0.000 0.990 47 T CA -0.620 61.231 62.100 -0.415 0.000 0.960 47 T CB 0.739 69.460 68.868 -0.246 0.000 0.939 47 T HN 0.062 nan 8.240 nan 0.000 0.439 48 W N 2.619 123.703 121.300 -0.359 0.000 2.315 48 W HA 0.536 5.196 4.660 -0.000 0.000 0.316 48 W C -0.447 175.902 176.519 -0.283 0.000 1.211 48 W CA -0.700 56.484 57.345 -0.267 0.000 1.201 48 W CB 0.377 29.619 29.460 -0.364 0.000 1.184 48 W HN 0.577 nan 8.180 nan 0.000 0.544 49 Y N 3.112 123.653 120.300 0.402 0.000 2.429 49 Y HA 0.560 5.110 4.550 -0.000 0.000 0.342 49 Y C -0.375 175.720 175.900 0.325 0.000 1.004 49 Y CA -1.338 56.956 58.100 0.323 0.000 1.075 49 Y CB 1.547 40.109 38.460 0.170 0.000 1.214 49 Y HN 0.196 nan 8.280 nan 0.000 0.455 50 L N 3.950 125.273 121.223 0.168 0.000 2.362 50 L HA 0.714 5.054 4.340 -0.000 0.000 0.275 50 L C -2.035 174.742 176.870 -0.155 0.000 0.998 50 L CA -0.748 54.083 54.840 -0.015 0.000 0.820 50 L CB 0.685 42.384 42.059 -0.599 0.000 1.270 50 L HN 0.384 nan 8.230 nan 0.000 0.415 51 F N 3.096 123.175 119.950 0.214 0.000 2.482 51 F HA 0.755 5.282 4.527 -0.000 0.000 0.331 51 F C 0.323 176.244 175.800 0.201 0.000 1.115 51 F CA -0.490 57.638 58.000 0.215 0.000 0.955 51 F CB 2.191 41.334 39.000 0.239 0.000 1.136 51 F HN 0.517 nan 8.300 nan 0.000 0.452 52 S N 1.136 117.041 115.700 0.341 0.000 2.548 52 S HA 0.531 5.001 4.470 -0.000 0.000 0.286 52 S C -0.563 174.202 174.600 0.275 0.000 1.098 52 S CA -0.587 57.782 58.200 0.283 0.000 0.930 52 S CB 1.273 64.633 63.200 0.266 0.000 1.070 52 S HN 0.595 nan 8.310 nan 0.000 0.480 53 T N 3.053 117.767 114.554 0.266 0.000 2.903 53 T HA 0.476 4.826 4.350 -0.000 0.000 0.299 53 T C 0.568 175.422 174.700 0.258 0.000 1.041 53 T CA 1.270 63.540 62.100 0.282 0.000 1.138 53 T CB -0.298 68.717 68.868 0.245 0.000 1.040 53 T HN 1.332 nan 8.240 nan 0.000 0.524 54 G N 3.781 112.752 108.800 0.285 0.000 2.356 54 G HA2 0.327 4.287 3.960 -0.000 0.000 0.300 54 G HA3 0.327 4.287 3.960 -0.000 0.000 0.300 54 G C -3.454 171.456 174.900 0.017 0.000 1.331 54 G CA -1.276 43.953 45.100 0.215 0.000 0.905 54 G HN 0.463 nan 8.290 nan 0.000 0.587 55 P HA 0.330 nan 4.420 nan 0.000 0.261 55 P C 1.056 178.315 177.300 -0.069 0.000 1.203 55 P CA 1.964 64.894 63.100 -0.284 0.000 0.767 55 P CB 0.617 32.126 31.700 -0.319 0.000 0.785 56 G N 4.145 112.926 108.800 -0.031 0.000 2.168 56 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.263 56 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.263 56 G C 0.278 175.228 174.900 0.082 0.000 0.977 56 G CA -0.233 44.897 45.100 0.049 0.000 0.659 56 G HN 0.597 nan 8.290 nan 0.000 0.533 57 I N -0.403 120.220 120.570 0.087 0.000 8.603 57 I HA -0.168 4.002 4.170 -0.000 0.000 0.126 57 I C 0.660 176.830 176.117 0.088 0.000 1.853 57 I CA 1.298 62.678 61.300 0.133 0.000 2.050 57 I CB -2.290 35.805 38.000 0.158 0.000 3.850 57 I HN 0.340 nan 8.210 nan 0.000 0.173 58 T N 7.801 122.413 114.554 0.096 0.000 2.869 58 T HA 0.682 5.032 4.350 -0.000 0.000 0.295 58 T C 0.565 175.188 174.700 -0.127 0.000 0.987 58 T CA -0.364 61.733 62.100 -0.005 0.000 1.109 58 T CB 1.250 70.132 68.868 0.023 0.000 0.932 58 T HN 0.356 nan 8.240 nan 0.000 0.518 59 I N 2.917 123.278 120.570 -0.350 0.000 2.465 59 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 59 I C -1.009 174.771 176.117 -0.561 0.000 1.014 59 I CA -1.019 60.016 61.300 -0.441 0.000 1.093 59 I CB 1.466 39.269 38.000 -0.328 0.000 1.267 59 I HN 0.588 nan 8.210 nan 0.000 0.431 60 Y N 2.841 123.058 120.300 -0.140 0.000 2.598 60 Y HA 0.649 5.199 4.550 -0.000 0.000 0.340 60 Y C 0.326 176.327 175.900 0.168 0.000 1.038 60 Y CA -0.793 57.329 58.100 0.036 0.000 1.100 60 Y CB 2.178 40.689 38.460 0.085 0.000 1.281 60 Y HN 0.553 nan 8.280 nan 0.000 0.488 61 S N 0.112 116.024 115.700 0.355 0.000 2.570 61 S HA 0.877 5.347 4.470 -0.000 0.000 0.286 61 S C -0.884 173.673 174.600 -0.072 0.000 1.099 61 S CA -0.677 57.514 58.200 -0.014 0.000 0.913 61 S CB 2.065 65.043 63.200 -0.370 0.000 1.085 61 S HN 0.663 nan 8.310 nan 0.000 0.480 62 S N -0.045 115.411 115.700 -0.406 0.000 2.565 62 S HA 0.536 5.006 4.470 -0.000 0.000 0.269 62 S C -0.589 173.821 174.600 -0.317 0.000 1.153 62 S CA -0.711 57.141 58.200 -0.582 0.000 0.835 62 S CB 1.487 63.790 63.200 -1.495 0.000 1.122 62 S HN 0.658 nan 8.310 nan 0.000 0.462 63 K N 1.226 121.482 120.400 -0.239 0.000 2.353 63 K HA 0.192 4.512 4.320 -0.000 0.000 0.195 63 K C -0.173 176.439 176.600 0.021 0.000 1.031 63 K CA 0.584 56.816 56.287 -0.093 0.000 1.079 63 K CB 0.221 32.653 32.500 -0.113 0.000 0.857 63 K HN 0.766 nan 8.250 nan 0.000 0.535 64 D N -1.288 119.025 120.400 -0.144 0.000 2.567 64 D HA 0.087 4.727 4.640 -0.000 0.000 0.268 64 D C 0.219 176.248 176.300 -0.452 0.000 1.448 64 D CA -0.330 53.554 54.000 -0.193 0.000 0.811 64 D CB 0.172 40.879 40.800 -0.155 0.000 1.192 64 D HN -0.087 nan 8.370 nan 0.000 0.488 65 R N -0.994 119.043 120.500 -0.772 0.000 3.977 65 R HA -0.204 4.136 4.340 -0.000 0.000 0.428 65 R C 0.924 177.054 176.300 -0.284 0.000 1.079 65 R CA 1.114 56.771 56.100 -0.738 0.000 1.269 65 R CB -2.166 27.644 30.300 -0.816 0.000 1.856 65 R HN 0.343 nan 8.270 nan 0.000 0.551 66 V N -0.163 119.525 119.914 -0.378 0.000 2.911 66 V HA 0.198 4.318 4.120 -0.000 0.000 0.237 66 V C 0.120 176.070 176.094 -0.240 0.000 1.156 66 V CA 0.583 62.784 62.300 -0.165 0.000 1.180 66 V CB 0.517 32.244 31.823 -0.159 0.000 0.932 66 V HN 0.239 nan 8.190 nan 0.000 0.483 67 N N 1.285 119.752 118.700 -0.388 0.000 2.439 67 N HA 0.254 4.994 4.740 -0.000 0.000 0.249 67 N C -1.738 173.548 175.510 -0.373 0.000 1.003 67 N CA -0.093 52.801 53.050 -0.260 0.000 0.942 67 N CB 0.795 39.172 38.487 -0.184 0.000 1.115 67 N HN 0.485 nan 8.380 nan 0.000 0.505 68 W N 2.047 123.318 121.300 -0.049 0.000 2.573 68 W HA 0.425 5.084 4.660 -0.000 0.000 0.326 68 W C 0.686 177.229 176.519 0.040 0.000 1.049 68 W CA -0.982 56.346 57.345 -0.028 0.000 1.220 68 W CB 1.486 30.879 29.460 -0.112 0.000 1.373 68 W HN 0.285 nan 8.180 nan 0.000 0.507 69 R N 2.047 122.750 120.500 0.339 0.000 2.807 69 R HA 0.515 4.855 4.340 -0.000 0.000 0.276 69 R C -1.350 175.206 176.300 0.427 0.000 0.979 69 R CA -1.068 55.219 56.100 0.313 0.000 0.928 69 R CB 1.303 31.697 30.300 0.156 0.000 1.191 69 R HN 0.528 nan 8.270 nan 0.000 0.471 70 Y N 1.718 122.184 120.300 0.277 0.000 2.544 70 Y HA 0.033 4.583 4.550 0.000 0.000 0.330 70 Y C 0.750 176.664 175.900 0.024 0.000 1.136 70 Y CA 0.931 59.092 58.100 0.102 0.000 1.417 70 Y CB 1.521 40.001 38.460 0.034 0.000 1.229 70 Y HN 0.864 nan 8.280 nan 0.000 0.532 71 S N 2.486 117.824 115.700 -0.603 0.000 2.438 71 S HA 0.141 4.611 4.470 -0.000 0.000 0.220 71 S C -0.401 173.762 174.600 -0.728 0.000 1.045 71 S CA 0.910 58.831 58.200 -0.464 0.000 0.940 71 S CB -0.062 63.040 63.200 -0.163 0.000 0.863 71 S HN 0.893 nan 8.310 nan 0.000 0.539 72 D N -1.059 118.768 120.400 -0.954 0.000 2.725 72 D HA 0.309 4.949 4.640 -0.000 0.000 0.292 72 D C -1.801 174.317 176.300 -0.303 0.000 1.288 72 D CA -0.578 53.127 54.000 -0.492 0.000 0.784 72 D CB 0.986 41.765 40.800 -0.035 0.000 1.308 72 D HN 0.413 nan 8.370 nan 0.000 0.429 73 R N 0.571 121.073 120.500 0.003 0.000 2.494 73 R HA 0.862 5.202 4.340 -0.000 0.000 0.305 73 R C 0.187 176.486 176.300 -0.002 0.000 0.959 73 R CA -0.611 55.512 56.100 0.037 0.000 0.864 73 R CB 1.800 32.166 30.300 0.111 0.000 1.159 73 R HN 0.286 nan 8.270 nan 0.000 0.446 74 A N 3.563 126.294 122.820 -0.149 0.000 1.877 74 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 74 A C 0.161 177.492 177.584 -0.422 0.000 1.186 74 A CA 0.785 52.492 52.037 -0.549 0.000 0.620 74 A CB -0.395 18.043 19.000 -0.937 0.000 0.822 74 A HN 0.592 nan 8.150 nan 0.000 0.443 75 F N -1.133 118.687 119.950 -0.217 0.000 2.385 75 F HA 0.536 5.063 4.527 -0.000 0.000 0.360 75 F C 1.344 177.106 175.800 -0.065 0.000 1.122 75 F CA -0.210 57.706 58.000 -0.140 0.000 1.090 75 F CB 1.369 40.242 39.000 -0.212 0.000 1.150 75 F HN 0.185 nan 8.300 nan 0.000 0.472 76 A N 2.159 125.047 122.820 0.113 0.000 1.978 76 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 76 A C 1.792 179.425 177.584 0.081 0.000 1.170 76 A CA 2.443 54.535 52.037 0.091 0.000 0.636 76 A CB -0.459 18.587 19.000 0.077 0.000 0.810 76 A HN 0.732 nan 8.150 nan 0.000 0.448 77 T N -1.842 112.775 114.554 0.105 0.000 2.312 77 T HA 0.397 4.747 4.350 -0.000 0.000 0.175 77 T C -0.065 174.654 174.700 0.032 0.000 0.727 77 T CA 0.439 62.575 62.100 0.061 0.000 1.333 77 T CB 0.179 69.076 68.868 0.048 0.000 2.928 77 T HN 0.624 nan 8.240 nan 0.000 0.403 78 E N 0.628 120.806 120.200 -0.036 0.000 2.446 78 E HA 0.560 4.910 4.350 -0.000 0.000 0.276 78 E C -3.070 173.238 176.600 -0.487 0.000 0.969 78 E CA -2.347 53.879 56.400 -0.290 0.000 0.800 78 E CB 1.163 30.802 29.700 -0.102 0.000 1.341 78 E HN 0.181 nan 8.360 nan 0.000 0.460 79 P HA -0.010 nan 4.420 nan 0.000 0.268 79 P C 0.830 177.767 177.300 -0.605 0.000 1.205 79 P CA 0.164 62.724 63.100 -0.899 0.000 0.771 79 P CB 0.632 31.385 31.700 -1.579 0.000 0.858 80 T N -1.320 113.078 114.554 -0.261 0.000 2.881 80 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 80 T C 1.189 175.846 174.700 -0.072 0.000 1.068 80 T CA 0.838 62.883 62.100 -0.091 0.000 1.131 80 T CB -0.706 68.204 68.868 0.069 0.000 0.871 80 T HN 0.629 nan 8.240 nan 0.000 0.479 81 W N 0.906 122.168 121.300 -0.063 0.000 3.290 81 W HA 0.665 5.325 4.660 -0.000 0.000 0.287 81 W C 1.815 178.244 176.519 -0.150 0.000 1.288 81 W CA -0.208 57.091 57.345 -0.077 0.000 1.725 81 W CB -0.671 28.763 29.460 -0.045 0.000 1.103 81 W HN 0.341 nan 8.180 nan 0.000 0.670 82 A N 2.432 124.885 122.820 -0.611 0.000 1.902 82 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 82 A C 2.138 179.477 177.584 -0.409 0.000 1.181 82 A CA 1.667 53.221 52.037 -0.804 0.000 0.623 82 A CB -0.659 17.548 19.000 -1.322 0.000 0.818 82 A HN 0.226 nan 8.150 nan 0.000 0.443 83 K N -0.991 119.274 120.400 -0.226 0.000 2.365 83 K HA -0.042 4.278 4.320 -0.000 0.000 0.199 83 K C 2.216 178.808 176.600 -0.012 0.000 1.045 83 K CA 0.478 56.727 56.287 -0.063 0.000 0.962 83 K CB -0.102 32.395 32.500 -0.005 0.000 0.759 83 K HN 0.347 nan 8.250 nan 0.000 0.469 84 R N 1.038 121.545 120.500 0.011 0.000 2.075 84 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 84 R C 1.993 178.318 176.300 0.043 0.000 1.126 84 R CA 1.093 57.219 56.100 0.044 0.000 0.963 84 R CB -0.125 30.225 30.300 0.084 0.000 0.858 84 R HN -0.014 nan 8.270 nan 0.000 0.435 85 V N -0.381 119.574 119.914 0.067 0.000 2.379 85 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 85 V C 1.173 177.271 176.094 0.007 0.000 1.044 85 V CA 1.543 63.873 62.300 0.050 0.000 1.036 85 V CB -0.023 31.879 31.823 0.131 0.000 0.664 85 V HN 0.234 nan 8.190 nan 0.000 0.453 86 S N -0.396 115.294 115.700 -0.015 0.000 2.395 86 S HA 0.381 4.851 4.470 -0.000 0.000 0.207 86 S C -1.868 172.765 174.600 0.053 0.000 1.454 86 S CA -1.222 56.987 58.200 0.014 0.000 1.211 86 S CB 1.383 64.596 63.200 0.022 0.000 1.093 86 S HN 0.127 nan 8.310 nan 0.000 0.472 87 P HA -0.111 nan 4.420 nan 0.000 0.219 87 P C 1.408 178.755 177.300 0.077 0.000 1.146 87 P CA 1.047 64.179 63.100 0.053 0.000 0.808 87 P CB 0.031 31.753 31.700 0.038 0.000 0.779 88 S N -2.028 113.725 115.700 0.089 0.000 2.603 88 S HA -0.030 4.440 4.470 -0.000 0.000 0.220 88 S C 0.590 175.259 174.600 0.116 0.000 0.967 88 S CA -0.526 57.728 58.200 0.089 0.000 0.920 88 S CB -1.446 61.803 63.200 0.082 0.000 0.773 88 S HN -0.050 nan 8.310 nan 0.000 0.529 89 F N 4.810 124.744 119.950 -0.026 0.000 2.460 89 F HA -0.024 4.503 4.527 -0.000 0.000 0.413 89 F C 0.905 176.700 175.800 -0.007 0.000 0.967 89 F CA -0.312 57.660 58.000 -0.047 0.000 1.122 89 F CB 0.300 39.240 39.000 -0.100 0.000 0.927 89 F HN 0.302 nan 8.300 nan 0.000 0.527 90 D N 2.818 122.932 120.400 -0.476 0.000 2.363 90 D HA 0.129 4.769 4.640 -0.000 0.000 0.220 90 D C 1.703 177.760 176.300 -0.405 0.000 0.994 90 D CA 0.828 54.644 54.000 -0.307 0.000 0.890 90 D CB -0.164 40.567 40.800 -0.115 0.000 0.906 90 D HN 0.835 nan 8.370 nan 0.000 0.530 91 G N -0.729 107.413 108.800 -1.096 0.000 2.195 91 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.224 91 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.224 91 G C -0.083 174.474 174.900 -0.573 0.000 0.990 91 G CA -0.212 44.467 45.100 -0.703 0.000 0.639 91 G HN 0.534 nan 8.290 nan 0.000 0.514 92 H N 0.584 119.315 119.070 -0.565 0.000 2.604 92 H HA 0.492 5.048 4.556 -0.000 0.000 0.306 92 H C 0.434 175.841 175.328 0.131 0.000 1.075 92 H CA -0.249 55.747 56.048 -0.087 0.000 1.357 92 H CB 1.121 30.928 29.762 0.074 0.000 1.426 92 H HN 0.157 nan 8.280 nan 0.000 0.470 93 L N 3.191 124.604 121.223 0.315 0.000 2.350 93 L HA 0.161 4.501 4.340 -0.000 0.000 0.275 93 L C -0.431 176.793 176.870 0.589 0.000 1.099 93 L CA -0.595 54.463 54.840 0.365 0.000 0.808 93 L CB 0.783 42.944 42.059 0.170 0.000 1.149 93 L HN 0.428 nan 8.230 nan 0.000 0.442 94 W N 1.313 122.795 121.300 0.303 0.000 2.606 94 W HA 0.559 5.219 4.660 -0.000 0.000 0.332 94 W C 0.303 177.000 176.519 0.297 0.000 1.052 94 W CA -1.367 56.151 57.345 0.288 0.000 1.223 94 W CB 1.136 30.781 29.460 0.309 0.000 1.383 94 W HN 0.669 nan 8.180 nan 0.000 0.524 95 A N 2.957 126.040 122.820 0.439 0.000 2.475 95 A HA -0.140 4.180 4.320 -0.000 0.000 0.295 95 A C -2.288 175.540 177.584 0.406 0.000 1.457 95 A CA -0.228 52.008 52.037 0.330 0.000 0.734 95 A CB -2.012 17.260 19.000 0.453 0.000 1.118 95 A HN 0.228 nan 8.150 nan 0.000 0.400 96 P HA 0.478 nan 4.420 nan 0.000 0.272 96 P C -0.325 177.206 177.300 0.384 0.000 1.230 96 P CA 0.149 63.481 63.100 0.387 0.000 0.788 96 P CB 0.869 32.784 31.700 0.359 0.000 0.949 97 D N 0.519 121.151 120.400 0.387 0.000 2.619 97 D HA 0.525 5.165 4.640 -0.000 0.000 0.241 97 D C -1.357 175.157 176.300 0.356 0.000 1.087 97 D CA -0.579 53.657 54.000 0.394 0.000 0.851 97 D CB 1.034 42.049 40.800 0.358 0.000 1.474 97 D HN 0.087 nan 8.370 nan 0.000 0.478 98 I N 3.654 124.410 120.570 0.310 0.000 2.404 98 I HA 0.523 4.693 4.170 -0.000 0.000 0.293 98 I C -1.961 174.448 176.117 0.487 0.000 0.992 98 I CA -0.632 60.804 61.300 0.227 0.000 1.149 98 I CB 1.096 38.977 38.000 -0.198 0.000 1.315 98 I HN 0.355 nan 8.210 nan 0.000 0.446 99 Y N 6.221 126.743 120.300 0.370 0.000 2.396 99 Y HA 0.472 5.022 4.550 -0.000 0.000 0.332 99 Y C -1.159 174.931 175.900 0.316 0.000 1.034 99 Y CA -0.592 57.711 58.100 0.339 0.000 1.057 99 Y CB 1.527 40.166 38.460 0.298 0.000 1.220 99 Y HN 0.546 nan 8.280 nan 0.000 0.440 100 Q N 4.857 124.489 119.800 -0.280 0.000 2.274 100 Q HA 0.300 4.640 4.340 -0.000 0.000 0.256 100 Q C -1.466 174.335 176.000 -0.330 0.000 0.927 100 Q CA -0.506 55.123 55.803 -0.290 0.000 0.939 100 Q CB 1.505 30.069 28.738 -0.291 0.000 1.201 100 Q HN 0.723 nan 8.270 nan 0.000 0.426 101 H N 1.997 120.965 119.070 -0.170 0.000 3.149 101 H HA 0.141 4.697 4.556 -0.000 0.000 0.334 101 H C -1.161 174.195 175.328 0.047 0.000 1.000 101 H CA -0.462 55.555 56.048 -0.051 0.000 1.415 101 H CB 0.537 30.305 29.762 0.011 0.000 1.819 101 H HN 0.602 nan 8.280 nan 0.000 0.486 102 K N 4.030 124.220 120.400 -0.349 0.000 3.148 102 K HA -0.244 4.076 4.320 -0.000 0.000 0.267 102 K C 0.868 177.391 176.600 -0.129 0.000 0.996 102 K CA 1.075 57.196 56.287 -0.277 0.000 0.737 102 K CB -1.556 30.721 32.500 -0.371 0.000 1.308 102 K HN 1.200 nan 8.250 nan 0.000 0.470 103 G N -1.025 107.690 108.800 -0.142 0.000 2.234 103 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.235 103 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.235 103 G C 0.156 174.953 174.900 -0.171 0.000 0.997 103 G CA 0.308 45.331 45.100 -0.129 0.000 0.623 103 G HN 0.226 nan 8.290 nan 0.000 0.514 104 L N -0.513 120.617 121.223 -0.155 0.000 2.304 104 L HA 0.821 5.161 4.340 -0.000 0.000 0.268 104 L C -0.402 176.297 176.870 -0.284 0.000 1.010 104 L CA -1.296 53.452 54.840 -0.153 0.000 0.813 104 L CB 1.381 43.378 42.059 -0.104 0.000 1.315 104 L HN -0.015 nan 8.230 nan 0.000 0.445 105 F N 0.157 120.079 119.950 -0.046 0.000 2.382 105 F HA 0.376 4.903 4.527 -0.000 0.000 0.361 105 F C -0.649 175.205 175.800 0.090 0.000 1.109 105 F CA -0.468 57.579 58.000 0.077 0.000 1.031 105 F CB 0.726 39.727 39.000 0.002 0.000 1.234 105 F HN 0.120 nan 8.300 nan 0.000 0.445 106 Y N 4.161 124.643 120.300 0.302 0.000 2.425 106 Y HA 0.412 4.962 4.550 -0.000 0.000 0.347 106 Y C -0.236 175.774 175.900 0.182 0.000 0.976 106 Y CA -0.834 57.388 58.100 0.203 0.000 1.190 106 Y CB 0.967 39.546 38.460 0.199 0.000 1.136 106 Y HN 0.377 nan 8.280 nan 0.000 0.517 107 L N 5.949 127.300 121.223 0.214 0.000 2.277 107 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 107 L C -1.414 175.485 176.870 0.050 0.000 1.028 107 L CA -0.929 53.971 54.840 0.100 0.000 0.835 107 L CB -0.444 41.547 42.059 -0.113 0.000 1.215 107 L HN 0.395 nan 8.230 nan 0.000 0.425 108 Y N 5.335 125.778 120.300 0.238 0.000 2.309 108 Y HA 0.495 5.045 4.550 -0.000 0.000 0.327 108 Y C -0.194 175.853 175.900 0.245 0.000 1.172 108 Y CA 0.186 58.381 58.100 0.159 0.000 1.280 108 Y CB 0.835 39.361 38.460 0.110 0.000 1.234 108 Y HN 0.609 nan 8.280 nan 0.000 0.512 109 Y N -2.298 118.208 120.300 0.342 0.000 2.638 109 Y HA 0.788 5.338 4.550 -0.000 0.000 0.335 109 Y C -1.310 174.759 175.900 0.282 0.000 1.155 109 Y CA -1.773 56.502 58.100 0.291 0.000 1.046 109 Y CB 1.023 39.620 38.460 0.228 0.000 1.303 109 Y HN 0.359 nan 8.280 nan 0.000 0.460 110 S N 1.252 117.232 115.700 0.466 0.000 2.502 110 S HA 0.681 5.151 4.470 -0.000 0.000 0.304 110 S C -1.220 173.503 174.600 0.205 0.000 1.097 110 S CA -0.812 57.587 58.200 0.331 0.000 1.045 110 S CB 1.683 65.125 63.200 0.404 0.000 1.019 110 S HN 0.584 nan 8.310 nan 0.000 0.481 111 V N 2.632 122.597 119.914 0.085 0.000 2.398 111 V HA 0.801 4.921 4.120 -0.000 0.000 0.286 111 V C 0.204 176.181 176.094 -0.195 0.000 1.026 111 V CA -0.002 62.204 62.300 -0.156 0.000 0.868 111 V CB 1.471 33.115 31.823 -0.298 0.000 0.982 111 V HN 0.918 nan 8.190 nan 0.000 0.443 112 S N 2.934 118.413 115.700 -0.368 0.000 2.757 112 S HA 0.926 5.396 4.470 -0.000 0.000 0.285 112 S C -1.434 172.999 174.600 -0.278 0.000 1.196 112 S CA 0.140 58.101 58.200 -0.399 0.000 0.856 112 S CB 1.923 64.724 63.200 -0.665 0.000 1.212 112 S HN 1.222 nan 8.310 nan 0.000 0.516 113 A N 1.003 123.747 122.820 -0.127 0.000 2.427 113 A HA 0.717 5.037 4.320 -0.000 0.000 0.298 113 A C -1.203 176.551 177.584 0.283 0.000 1.036 113 A CA -0.515 51.577 52.037 0.091 0.000 0.701 113 A CB 0.580 19.635 19.000 0.093 0.000 1.250 113 A HN 0.758 nan 8.150 nan 0.000 0.412 114 F N 2.369 122.507 119.950 0.312 0.000 2.608 114 F HA 0.391 4.918 4.527 -0.000 0.000 0.380 114 F C 1.530 177.456 175.800 0.210 0.000 1.083 114 F CA 1.861 60.064 58.000 0.339 0.000 1.266 114 F CB 0.609 39.747 39.000 0.231 0.000 1.076 114 F HN 1.458 nan 8.300 nan 0.000 0.574 115 G N 3.496 112.005 108.800 -0.485 0.000 2.179 115 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 115 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 115 G C 0.196 175.147 174.900 0.085 0.000 0.977 115 G CA 0.341 45.266 45.100 -0.292 0.000 0.641 115 G HN 0.653 nan 8.290 nan 0.000 0.533 116 K N -0.215 120.300 120.400 0.191 0.000 2.400 116 K HA 0.499 4.818 4.320 -0.000 0.000 0.246 116 K C 0.137 176.761 176.600 0.041 0.000 0.995 116 K CA -0.476 55.951 56.287 0.233 0.000 0.840 116 K CB 0.990 33.554 32.500 0.105 0.000 1.293 116 K HN 0.127 nan 8.250 nan 0.000 0.445 117 N N -0.294 118.241 118.700 -0.274 0.000 2.380 117 N HA -0.034 4.706 4.740 -0.000 0.000 0.255 117 N C -0.632 174.699 175.510 -0.300 0.000 1.158 117 N CA -0.342 52.357 53.050 -0.585 0.000 0.878 117 N CB 0.059 37.714 38.487 -1.387 0.000 1.138 117 N HN 0.503 nan 8.380 nan 0.000 0.509 118 T N -1.127 113.340 114.554 -0.145 0.000 3.474 118 T HA 0.438 4.788 4.350 -0.000 0.000 0.270 118 T C -0.289 174.369 174.700 -0.070 0.000 1.079 118 T CA -0.385 61.661 62.100 -0.090 0.000 1.110 118 T CB -0.488 68.357 68.868 -0.039 0.000 1.087 118 T HN 0.093 nan 8.240 nan 0.000 0.784 119 S N 1.187 116.845 115.700 -0.069 0.000 2.556 119 S HA 0.869 5.339 4.470 -0.000 0.000 0.271 119 S C -0.884 173.731 174.600 0.024 0.000 1.135 119 S CA -0.993 57.194 58.200 -0.021 0.000 0.858 119 S CB 1.979 65.180 63.200 0.003 0.000 1.114 119 S HN 1.127 nan 8.310 nan 0.000 0.468 120 A N 1.468 124.335 122.820 0.079 0.000 2.574 120 A HA 0.819 5.139 4.320 -0.000 0.000 0.297 120 A C -1.552 176.104 177.584 0.119 0.000 1.062 120 A CA -0.612 51.469 52.037 0.075 0.000 0.686 120 A CB 0.859 19.878 19.000 0.032 0.000 1.285 120 A HN 0.725 nan 8.150 nan 0.000 0.403 121 I N 1.784 122.365 120.570 0.018 0.000 2.336 121 I HA 0.553 4.723 4.170 -0.000 0.000 0.292 121 I C 0.864 176.924 176.117 -0.095 0.000 0.991 121 I CA -0.031 61.269 61.300 -0.001 0.000 1.227 121 I CB 1.886 39.880 38.000 -0.009 0.000 1.366 121 I HN 0.781 nan 8.210 nan 0.000 0.466 122 G N 4.605 113.219 108.800 -0.311 0.000 2.735 122 G HA2 0.699 4.659 3.960 -0.000 0.000 0.301 122 G HA3 0.699 4.659 3.960 -0.000 0.000 0.301 122 G C -1.621 172.924 174.900 -0.592 0.000 1.279 122 G CA -0.562 44.304 45.100 -0.389 0.000 1.019 122 G HN 0.384 nan 8.290 nan 0.000 0.497 123 V N -0.752 119.051 119.914 -0.185 0.000 2.733 123 V HA 0.767 4.887 4.120 -0.000 0.000 0.306 123 V C -0.768 175.448 176.094 0.203 0.000 1.084 123 V CA -0.361 61.867 62.300 -0.120 0.000 0.905 123 V CB 2.088 33.668 31.823 -0.405 0.000 1.010 123 V HN 1.006 nan 8.190 nan 0.000 0.424 124 T N 5.120 119.836 114.554 0.270 0.000 2.876 124 T HA 0.781 5.131 4.350 -0.000 0.000 0.289 124 T C -1.430 173.431 174.700 0.270 0.000 1.014 124 T CA -0.337 61.918 62.100 0.258 0.000 0.986 124 T CB 1.518 70.499 68.868 0.190 0.000 1.021 124 T HN 0.637 nan 8.240 nan 0.000 0.458 125 V N 5.230 125.256 119.914 0.186 0.000 2.680 125 V HA 0.671 4.791 4.120 -0.000 0.000 0.309 125 V C -0.338 175.661 176.094 -0.157 0.000 1.052 125 V CA -0.971 61.313 62.300 -0.026 0.000 0.908 125 V CB 2.121 33.747 31.823 -0.328 0.000 1.001 125 V HN 0.874 nan 8.190 nan 0.000 0.431 126 N N 1.985 120.458 118.700 -0.378 0.000 2.235 126 N HA 0.402 5.142 4.740 -0.000 0.000 0.293 126 N C 0.385 175.717 175.510 -0.297 0.000 1.083 126 N CA -0.646 51.996 53.050 -0.680 0.000 0.801 126 N CB 2.767 40.239 38.487 -1.692 0.000 1.559 126 N HN 0.537 nan 8.380 nan 0.000 0.472 127 K N -0.137 120.109 120.400 -0.257 0.000 2.283 127 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 127 K C 0.443 177.078 176.600 0.057 0.000 1.048 127 K CA 0.840 57.083 56.287 -0.073 0.000 0.948 127 K CB 0.175 32.618 32.500 -0.094 0.000 0.742 127 K HN 0.521 nan 8.250 nan 0.000 0.458 128 T N -1.677 112.785 114.554 -0.154 0.000 2.749 128 T HA 0.348 4.698 4.350 -0.000 0.000 0.310 128 T C -0.595 173.728 174.700 -0.629 0.000 1.496 128 T CA -0.774 61.157 62.100 -0.281 0.000 1.006 128 T CB 0.950 69.761 68.868 -0.096 0.000 1.457 128 T HN -0.055 nan 8.240 nan 0.000 0.497 129 L N 1.300 122.083 121.223 -0.732 0.000 2.731 129 L HA 0.401 4.741 4.340 -0.000 0.000 0.240 129 L C 0.820 177.475 176.870 -0.358 0.000 1.120 129 L CA -0.208 54.225 54.840 -0.678 0.000 0.913 129 L CB 0.161 41.338 42.059 -1.470 0.000 1.213 129 L HN 0.481 nan 8.230 nan 0.000 0.515 130 N N 2.557 121.135 118.700 -0.204 0.000 2.399 130 N HA 0.063 4.803 4.740 -0.000 0.000 0.259 130 N C -1.634 173.609 175.510 -0.445 0.000 1.160 130 N CA -1.766 51.193 53.050 -0.152 0.000 0.946 130 N CB 1.173 39.626 38.487 -0.057 0.000 1.156 130 N HN -0.054 nan 8.380 nan 0.000 0.489 131 P HA -0.035 nan 4.420 nan 0.000 0.230 131 P C 0.445 177.452 177.300 -0.487 0.000 1.158 131 P CA 0.570 62.952 63.100 -1.198 0.000 0.769 131 P CB 0.232 31.410 31.700 -0.870 0.000 0.807 132 A N -0.550 122.105 122.820 -0.274 0.000 2.178 132 A HA 0.083 4.403 4.320 -0.000 0.000 0.211 132 A C 1.487 179.018 177.584 -0.088 0.000 1.157 132 A CA 0.229 52.182 52.037 -0.140 0.000 0.780 132 A CB -0.689 18.251 19.000 -0.099 0.000 0.828 132 A HN 0.232 nan 8.150 nan 0.000 0.476 133 S N 0.638 116.288 115.700 -0.083 0.000 2.548 133 S HA 0.323 4.793 4.470 -0.000 0.000 0.277 133 S C -1.124 173.477 174.600 0.002 0.000 1.315 133 S CA -1.195 56.988 58.200 -0.029 0.000 1.050 133 S CB 0.841 64.032 63.200 -0.015 0.000 0.918 133 S HN 0.268 nan 8.310 nan 0.000 0.497 134 P HA 0.012 nan 4.420 nan 0.000 0.226 134 P C 0.261 177.560 177.300 -0.002 0.000 1.153 134 P CA 0.672 63.772 63.100 0.000 0.000 0.777 134 P CB 0.096 31.791 31.700 -0.008 0.000 0.794 135 D N -1.571 118.824 120.400 -0.007 0.000 2.347 135 D HA -0.069 4.571 4.640 -0.000 0.000 0.215 135 D C 0.319 176.576 176.300 -0.073 0.000 0.976 135 D CA 0.268 54.245 54.000 -0.037 0.000 0.884 135 D CB -0.581 40.197 40.800 -0.038 0.000 0.915 135 D HN 0.248 nan 8.370 nan 0.000 0.526 136 Y N 2.435 122.632 120.300 -0.172 0.000 2.531 136 Y HA 0.210 4.760 4.550 -0.000 0.000 0.347 136 Y C 0.113 175.868 175.900 -0.242 0.000 1.024 136 Y CA -0.400 57.547 58.100 -0.255 0.000 1.306 136 Y CB -0.029 38.299 38.460 -0.221 0.000 1.149 136 Y HN -0.144 nan 8.280 nan 0.000 0.527 137 R N 3.513 123.607 120.500 -0.677 0.000 2.633 137 R HA 0.284 4.624 4.340 -0.000 0.000 0.255 137 R C -2.404 173.514 176.300 -0.637 0.000 1.106 137 R CA -0.986 54.769 56.100 -0.575 0.000 0.959 137 R CB 0.076 30.246 30.300 -0.217 0.000 1.259 137 R HN 0.506 nan 8.270 nan 0.000 0.453 138 W N 2.213 123.265 121.300 -0.413 0.000 2.322 138 W HA 0.373 5.033 4.660 -0.000 0.000 0.307 138 W C -0.124 176.225 176.519 -0.282 0.000 1.220 138 W CA -0.125 56.999 57.345 -0.369 0.000 1.210 138 W CB 1.502 30.702 29.460 -0.433 0.000 1.223 138 W HN 0.431 nan 8.180 nan 0.000 0.511 139 E N 2.611 122.821 120.200 0.017 0.000 2.145 139 E HA 0.044 4.394 4.350 -0.000 0.000 0.262 139 E C -1.047 175.592 176.600 0.065 0.000 0.883 139 E CA -0.871 55.531 56.400 0.004 0.000 0.748 139 E CB 1.397 31.079 29.700 -0.030 0.000 1.140 139 E HN 0.259 nan 8.360 nan 0.000 0.417 140 D N 2.399 122.858 120.400 0.098 0.000 2.389 140 D HA 0.013 4.653 4.640 -0.000 0.000 0.247 140 D C 0.442 176.870 176.300 0.213 0.000 1.128 140 D CA 0.179 54.323 54.000 0.240 0.000 0.884 140 D CB 0.810 41.848 40.800 0.397 0.000 1.194 140 D HN 0.163 nan 8.370 nan 0.000 0.441 141 K N 2.143 122.674 120.400 0.219 0.000 2.358 141 K HA 0.314 4.634 4.320 -0.000 0.000 0.200 141 K C 1.035 177.708 176.600 0.122 0.000 1.030 141 K CA 0.166 56.538 56.287 0.142 0.000 1.097 141 K CB 0.515 33.077 32.500 0.104 0.000 0.862 141 K HN 0.699 nan 8.250 nan 0.000 0.534 142 G N 1.870 110.799 108.800 0.215 0.000 2.587 142 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.212 142 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.212 142 G C -0.510 174.262 174.900 -0.214 0.000 1.327 142 G CA -0.791 44.312 45.100 0.005 0.000 0.898 142 G HN 0.115 nan 8.290 nan 0.000 0.551 143 I N 1.346 121.560 120.570 -0.595 0.000 2.471 143 I HA 0.181 4.351 4.170 -0.000 0.000 0.286 143 I C 1.795 177.760 176.117 -0.253 0.000 1.079 143 I CA -0.423 60.525 61.300 -0.587 0.000 1.398 143 I CB 1.246 38.795 38.000 -0.751 0.000 1.403 143 I HN 0.389 nan 8.210 nan 0.000 0.530 144 V N 7.171 126.997 119.914 -0.146 0.000 2.331 144 V HA 0.034 4.154 4.120 -0.000 0.000 0.242 144 V C 0.466 176.517 176.094 -0.071 0.000 1.034 144 V CA 1.160 63.442 62.300 -0.031 0.000 1.027 144 V CB -0.057 31.822 31.823 0.094 0.000 0.667 144 V HN 0.642 nan 8.190 nan 0.000 0.457 145 I N -0.738 119.765 120.570 -0.112 0.000 2.827 145 I HA 0.515 4.685 4.170 -0.000 0.000 0.298 145 I C -1.058 175.010 176.117 -0.081 0.000 1.235 145 I CA -0.400 60.821 61.300 -0.131 0.000 1.021 145 I CB 2.352 40.185 38.000 -0.278 0.000 1.259 145 I HN 0.246 nan 8.210 nan 0.000 0.427 146 E N 4.293 124.498 120.200 0.009 0.000 2.275 146 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 146 E C -1.553 175.084 176.600 0.061 0.000 0.882 146 E CA -0.667 55.738 56.400 0.007 0.000 0.758 146 E CB 1.536 31.191 29.700 -0.075 0.000 1.195 146 E HN 0.616 nan 8.360 nan 0.000 0.419 147 S N 1.867 117.556 115.700 -0.019 0.000 2.554 147 S HA 0.593 5.063 4.470 -0.000 0.000 0.278 147 S C -0.374 174.041 174.600 -0.309 0.000 1.242 147 S CA -0.752 57.249 58.200 -0.333 0.000 1.051 147 S CB 1.628 64.615 63.200 -0.356 0.000 0.986 147 S HN 0.275 nan 8.310 nan 0.000 0.502 148 V N 3.659 123.341 119.914 -0.388 0.000 2.443 148 V HA 0.422 4.542 4.120 -0.000 0.000 0.293 148 V C -2.505 173.426 176.094 -0.273 0.000 1.021 148 V CA -2.154 59.989 62.300 -0.260 0.000 0.848 148 V CB 1.362 33.066 31.823 -0.198 0.000 0.998 148 V HN 0.746 nan 8.190 nan 0.000 0.424 149 P HA 0.079 nan 4.420 nan 0.000 0.265 149 P C 0.395 177.632 177.300 -0.104 0.000 1.187 149 P CA 0.540 63.554 63.100 -0.143 0.000 0.766 149 P CB 0.387 32.047 31.700 -0.066 0.000 0.820 150 Q N 0.038 119.795 119.800 -0.072 0.000 2.306 150 Q HA -0.287 4.053 4.340 -0.000 0.000 0.149 150 Q C 1.447 177.394 176.000 -0.088 0.000 0.719 150 Q CA 1.952 57.723 55.803 -0.053 0.000 1.328 150 Q CB -1.577 27.140 28.738 -0.034 0.000 1.281 150 Q HN 0.599 nan 8.270 nan 0.000 0.978 151 R N 0.655 121.067 120.500 -0.147 0.000 2.087 151 R HA 0.010 4.350 4.340 -0.000 0.000 0.216 151 R C -0.363 175.789 176.300 -0.245 0.000 1.114 151 R CA 0.889 56.889 56.100 -0.168 0.000 1.002 151 R CB 0.496 30.692 30.300 -0.175 0.000 0.903 151 R HN 0.085 nan 8.270 nan 0.000 0.445 152 D N 1.397 121.543 120.400 -0.422 0.000 2.303 152 D HA 0.116 4.756 4.640 -0.000 0.000 0.236 152 D C -0.704 175.232 176.300 -0.606 0.000 1.068 152 D CA -0.364 53.181 54.000 -0.759 0.000 0.830 152 D CB 2.186 42.049 40.800 -1.563 0.000 1.109 152 D HN 0.036 nan 8.370 nan 0.000 0.496 153 L N 4.247 125.266 121.223 -0.339 0.000 2.955 153 L HA 0.204 4.544 4.340 -0.000 0.000 0.238 153 L C -0.817 176.173 176.870 0.200 0.000 1.359 153 L CA -0.281 54.575 54.840 0.027 0.000 1.214 153 L CB -0.732 41.419 42.059 0.154 0.000 1.600 153 L HN 0.358 nan 8.230 nan 0.000 0.442 154 W N -1.501 119.854 121.300 0.092 0.000 3.005 154 W HA 0.423 5.083 4.660 0.000 0.000 0.343 154 W C -1.127 175.368 176.519 -0.040 0.000 1.243 154 W CA -1.038 56.398 57.345 0.151 0.000 1.186 154 W CB 0.965 30.566 29.460 0.234 0.000 1.453 154 W HN -0.125 nan 8.180 nan 0.000 0.575 155 N N 0.698 119.675 118.700 0.462 0.000 2.442 155 N HA 0.474 5.214 4.740 -0.000 0.000 0.274 155 N C -0.756 175.127 175.510 0.623 0.000 1.002 155 N CA -0.330 52.862 53.050 0.237 0.000 0.910 155 N CB 1.860 40.432 38.487 0.142 0.000 1.244 155 N HN 0.587 nan 8.380 nan 0.000 0.492 156 A N 4.858 127.962 122.820 0.472 0.000 3.048 156 A HA 0.364 4.684 4.320 -0.000 0.000 0.264 156 A C 0.299 178.047 177.584 0.272 0.000 1.796 156 A CA -0.245 51.982 52.037 0.317 0.000 1.445 156 A CB -1.377 17.715 19.000 0.153 0.000 1.074 156 A HN 0.680 nan 8.150 nan 0.000 0.621 157 I N -4.123 116.722 120.570 0.457 0.000 3.074 157 I HA 0.796 4.966 4.170 -0.000 0.000 0.310 157 I C 0.217 176.661 176.117 0.544 0.000 1.153 157 I CA -0.804 60.779 61.300 0.470 0.000 0.993 157 I CB 2.035 40.375 38.000 0.567 0.000 1.237 157 I HN 1.007 nan 8.210 nan 0.000 0.443 158 A N 1.773 124.910 122.820 0.527 0.000 2.839 158 A HA -0.046 4.274 4.320 -0.000 0.000 0.290 158 A C -2.604 175.230 177.584 0.416 0.000 1.436 158 A CA -0.002 52.355 52.037 0.534 0.000 0.731 158 A CB -2.455 16.877 19.000 0.553 0.000 1.068 158 A HN 0.682 nan 8.150 nan 0.000 0.457 159 P HA 0.559 nan 4.420 nan 0.000 0.274 159 P C -0.191 177.187 177.300 0.130 0.000 1.237 159 P CA 0.549 63.761 63.100 0.188 0.000 0.793 159 P CB 1.536 33.295 31.700 0.099 0.000 0.977 160 A N 2.604 125.391 122.820 -0.055 0.000 2.488 160 A HA 0.570 4.890 4.320 -0.000 0.000 0.295 160 A C -0.980 176.390 177.584 -0.357 0.000 1.045 160 A CA -0.564 51.377 52.037 -0.160 0.000 0.703 160 A CB 0.919 19.785 19.000 -0.223 0.000 1.271 160 A HN 0.289 nan 8.150 nan 0.000 0.400 161 I N 2.517 122.848 120.570 -0.399 0.000 2.359 161 I HA 0.606 4.776 4.170 -0.000 0.000 0.294 161 I C -0.475 175.384 176.117 -0.429 0.000 0.987 161 I CA -0.649 60.313 61.300 -0.563 0.000 1.225 161 I CB 1.164 38.657 38.000 -0.845 0.000 1.366 161 I HN 0.635 nan 8.210 nan 0.000 0.466 162 I N 4.942 125.305 120.570 -0.345 0.000 2.607 162 I HA 0.690 4.860 4.170 -0.000 0.000 0.290 162 I C -0.557 175.563 176.117 0.006 0.000 1.129 162 I CA -0.252 60.976 61.300 -0.119 0.000 1.042 162 I CB 1.863 39.798 38.000 -0.107 0.000 1.242 162 I HN 0.658 nan 8.210 nan 0.000 0.421 163 A N 4.837 127.740 122.820 0.138 0.000 2.303 163 A HA 0.727 5.047 4.320 -0.000 0.000 0.317 163 A C -0.825 176.916 177.584 0.263 0.000 1.149 163 A CA -0.378 51.782 52.037 0.204 0.000 0.822 163 A CB 0.477 19.618 19.000 0.235 0.000 1.131 163 A HN 0.785 nan 8.150 nan 0.000 0.493 164 D N -0.357 120.207 120.400 0.273 0.000 2.564 164 D HA 0.342 4.982 4.640 -0.000 0.000 0.273 164 D C -0.248 176.127 176.300 0.125 0.000 1.192 164 D CA -0.451 53.704 54.000 0.258 0.000 1.080 164 D CB 0.327 41.287 40.800 0.266 0.000 1.160 164 D HN 0.241 nan 8.370 nan 0.000 0.607 165 D N -1.857 118.521 120.400 -0.036 0.000 2.347 165 D HA -0.053 4.587 4.640 -0.000 0.000 0.215 165 D C 0.545 176.676 176.300 -0.281 0.000 0.976 165 D CA 0.756 54.622 54.000 -0.223 0.000 0.884 165 D CB -0.060 40.513 40.800 -0.378 0.000 0.915 165 D HN 0.418 nan 8.370 nan 0.000 0.526 166 H N -0.898 118.226 119.070 0.091 0.000 2.537 166 H HA 0.331 4.887 4.556 -0.000 0.000 0.295 166 H C 1.456 176.818 175.328 0.057 0.000 1.054 166 H CA 0.516 56.604 56.048 0.067 0.000 1.156 166 H CB 0.543 30.348 29.762 0.071 0.000 1.468 166 H HN 0.111 nan 8.280 nan 0.000 0.551 167 G N 1.312 110.188 108.800 0.126 0.000 2.179 167 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 167 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 167 G C 0.174 175.114 174.900 0.067 0.000 0.977 167 G CA -0.035 45.121 45.100 0.093 0.000 0.641 167 G HN 0.438 nan 8.290 nan 0.000 0.533 168 Q N -0.644 119.205 119.800 0.081 0.000 2.214 168 Q HA 0.701 5.041 4.340 -0.000 0.000 0.251 168 Q C -0.399 175.542 176.000 -0.098 0.000 0.936 168 Q CA -0.779 54.984 55.803 -0.068 0.000 0.894 168 Q CB 2.714 31.385 28.738 -0.111 0.000 1.252 168 Q HN 0.220 nan 8.270 nan 0.000 0.448 169 V N 1.066 120.768 119.914 -0.353 0.000 2.709 169 V HA 0.504 4.624 4.120 -0.000 0.000 0.308 169 V C -1.382 174.370 176.094 -0.570 0.000 1.062 169 V CA -0.873 61.240 62.300 -0.311 0.000 0.901 169 V CB 1.186 32.815 31.823 -0.323 0.000 1.003 169 V HN 0.698 nan 8.190 nan 0.000 0.425 170 W N 3.249 124.311 121.300 -0.398 0.000 2.962 170 W HA 0.794 5.454 4.660 -0.000 0.000 0.341 170 W C -0.242 175.890 176.519 -0.645 0.000 1.155 170 W CA -0.700 56.350 57.345 -0.492 0.000 1.165 170 W CB 1.904 31.128 29.460 -0.392 0.000 1.435 170 W HN 0.455 nan 8.180 nan 0.000 0.546 171 M N 2.945 122.164 119.600 -0.635 0.000 2.243 171 M HA 0.523 5.003 4.480 -0.000 0.000 0.324 171 M C -0.340 175.664 176.300 -0.494 0.000 1.031 171 M CA -0.366 54.515 55.300 -0.698 0.000 0.949 171 M CB 1.281 33.287 32.600 -0.989 0.000 1.615 171 M HN 0.467 nan 8.290 nan 0.000 0.430 172 S N 4.567 120.096 115.700 -0.285 0.000 2.617 172 S HA 0.892 5.362 4.470 -0.000 0.000 0.283 172 S C -0.715 173.920 174.600 0.057 0.000 1.189 172 S CA -0.546 57.558 58.200 -0.159 0.000 1.036 172 S CB 1.309 64.383 63.200 -0.209 0.000 1.014 172 S HN 0.759 nan 8.310 nan 0.000 0.522 173 F N -1.789 118.126 119.950 -0.058 0.000 2.817 173 F HA 0.884 5.411 4.527 -0.000 0.000 0.317 173 F C -0.405 175.471 175.800 0.126 0.000 1.168 173 F CA -0.052 57.984 58.000 0.061 0.000 0.911 173 F CB 0.953 40.015 39.000 0.103 0.000 1.337 173 F HN 1.240 nan 8.300 nan 0.000 0.464 174 G N 0.362 109.313 108.800 0.251 0.000 2.317 174 G HA2 0.540 4.500 3.960 -0.000 0.000 0.445 174 G HA3 0.540 4.500 3.960 -0.000 0.000 0.445 174 G C -1.764 173.348 174.900 0.353 0.000 1.486 174 G CA -0.322 44.901 45.100 0.206 0.000 0.991 174 G HN 1.797 nan 8.290 nan 0.000 0.660 175 S N 0.227 116.200 115.700 0.455 0.000 2.584 175 S HA 0.689 5.159 4.470 -0.000 0.000 0.282 175 S C -0.009 175.058 174.600 0.778 0.000 1.138 175 S CA 0.362 58.909 58.200 0.578 0.000 0.987 175 S CB -0.157 63.428 63.200 0.642 0.000 1.137 175 S HN 2.017 nan 8.310 nan 0.000 0.457 176 F N 2.485 122.641 119.950 0.344 0.000 2.182 176 F HA -0.276 4.251 4.527 -0.000 0.000 0.318 176 F C 1.388 177.440 175.800 0.419 0.000 0.129 176 F CA 1.730 59.894 58.000 0.273 0.000 0.911 176 F CB -1.126 37.966 39.000 0.154 0.000 4.131 176 F HN 0.862 nan 8.300 nan 0.000 0.140 177 W N -1.686 119.800 121.300 0.310 0.000 1.922 177 W HA -0.287 4.373 4.660 -0.000 0.000 0.275 177 W C 1.587 178.192 176.519 0.144 0.000 1.129 177 W CA 1.445 58.906 57.345 0.193 0.000 1.077 177 W CB -1.732 27.842 29.460 0.190 0.000 0.883 177 W HN 1.016 nan 8.180 nan 0.000 0.546 178 G N 1.487 110.540 108.800 0.421 0.000 3.448 178 G HA2 0.473 4.433 3.960 -0.000 0.000 0.261 178 G HA3 0.473 4.433 3.960 -0.000 0.000 0.261 178 G C 0.457 175.491 174.900 0.224 0.000 1.173 178 G CA 1.146 46.406 45.100 0.267 0.000 0.835 178 G HN 1.447 nan 8.290 nan 0.000 0.534 179 G N -0.216 108.723 108.800 0.233 0.000 2.482 179 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.214 179 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.214 179 G C -0.412 174.537 174.900 0.081 0.000 1.271 179 G CA -0.557 44.625 45.100 0.138 0.000 0.944 179 G HN 0.594 nan 8.290 nan 0.000 0.568 180 L N 0.638 121.859 121.223 -0.003 0.000 2.309 180 L HA 0.681 5.021 4.340 -0.000 0.000 0.282 180 L C 0.217 176.967 176.870 -0.200 0.000 1.036 180 L CA -0.948 53.812 54.840 -0.134 0.000 0.806 180 L CB 1.608 43.612 42.059 -0.092 0.000 1.220 180 L HN 0.411 nan 8.230 nan 0.000 0.429 181 K N 2.917 123.057 120.400 -0.433 0.000 2.328 181 K HA 0.684 5.004 4.320 -0.000 0.000 0.246 181 K C -1.346 175.087 176.600 -0.279 0.000 0.955 181 K CA -0.895 55.189 56.287 -0.339 0.000 0.817 181 K CB 3.101 35.338 32.500 -0.438 0.000 1.208 181 K HN 0.306 nan 8.250 nan 0.000 0.432 182 L N 2.707 123.861 121.223 -0.116 0.000 2.385 182 L HA 0.609 4.949 4.340 -0.000 0.000 0.273 182 L C -1.393 175.438 176.870 -0.065 0.000 0.990 182 L CA -0.551 54.218 54.840 -0.118 0.000 0.821 182 L CB 1.056 43.039 42.059 -0.127 0.000 1.279 182 L HN 0.615 nan 8.230 nan 0.000 0.412 183 F N 1.868 121.652 119.950 -0.277 0.000 2.626 183 F HA 0.599 5.126 4.527 -0.000 0.000 0.311 183 F C -0.875 174.837 175.800 -0.146 0.000 1.088 183 F CA -1.160 56.594 58.000 -0.409 0.000 0.949 183 F CB 1.214 39.345 39.000 -1.448 0.000 1.322 183 F HN 0.419 nan 8.300 nan 0.000 0.461 184 K N 2.786 123.096 120.400 -0.151 0.000 2.276 184 K HA 0.476 4.796 4.320 -0.000 0.000 0.283 184 K C -1.019 175.363 176.600 -0.364 0.000 1.044 184 K CA -0.433 55.433 56.287 -0.701 0.000 0.944 184 K CB 0.746 32.670 32.500 -0.959 0.000 1.012 184 K HN 0.817 nan 8.250 nan 0.000 0.472 185 L N 3.710 124.644 121.223 -0.481 0.000 2.399 185 L HA 0.162 4.502 4.340 -0.000 0.000 0.266 185 L C 0.726 177.466 176.870 -0.218 0.000 1.114 185 L CA -0.908 53.765 54.840 -0.278 0.000 0.804 185 L CB 0.864 42.720 42.059 -0.338 0.000 1.146 185 L HN 0.829 nan 8.230 nan 0.000 0.451 186 N N -0.067 118.568 118.700 -0.109 0.000 2.294 186 N HA -0.023 4.717 4.740 -0.000 0.000 0.248 186 N C 0.213 175.672 175.510 -0.085 0.000 1.300 186 N CA -0.352 52.649 53.050 -0.080 0.000 0.925 186 N CB 0.309 38.780 38.487 -0.026 0.000 1.188 186 N HN 0.439 nan 8.380 nan 0.000 0.512 187 D N -0.768 119.606 120.400 -0.043 0.000 2.178 187 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 187 D C 0.648 176.964 176.300 0.027 0.000 0.980 187 D CA 1.124 55.119 54.000 -0.010 0.000 0.842 187 D CB -0.272 40.538 40.800 0.018 0.000 0.948 187 D HN 0.553 nan 8.370 nan 0.000 0.472 188 D N -0.192 120.233 120.400 0.041 0.000 2.310 188 D HA -0.036 4.604 4.640 -0.000 0.000 0.212 188 D C 1.125 177.474 176.300 0.081 0.000 0.965 188 D CA 0.147 54.208 54.000 0.101 0.000 0.879 188 D CB 0.098 40.958 40.800 0.100 0.000 0.921 188 D HN 0.189 nan 8.370 nan 0.000 0.510 189 L N -0.571 120.620 121.223 -0.053 0.000 4.232 189 L HA -0.272 4.068 4.340 -0.000 0.000 0.415 189 L C 1.125 178.058 176.870 0.104 0.000 1.168 189 L CA 0.872 55.647 54.840 -0.109 0.000 0.966 189 L CB -2.684 39.119 42.059 -0.427 0.000 2.052 189 L HN 0.205 nan 8.230 nan 0.000 0.887 190 T N -4.764 109.860 114.554 0.117 0.000 2.985 190 T HA 0.396 4.746 4.350 -0.000 0.000 0.254 190 T C 0.710 175.470 174.700 0.099 0.000 1.021 190 T CA -0.030 62.155 62.100 0.142 0.000 0.957 190 T CB 0.653 69.594 68.868 0.123 0.000 1.047 190 T HN 0.372 nan 8.240 nan 0.000 0.511 191 R N 0.560 121.107 120.500 0.078 0.000 2.752 191 R HA 0.562 4.902 4.340 -0.000 0.000 0.271 191 R C -3.254 173.106 176.300 0.099 0.000 1.026 191 R CA -2.124 54.018 56.100 0.069 0.000 0.901 191 R CB 1.381 31.696 30.300 0.024 0.000 1.243 191 R HN -0.035 nan 8.270 nan 0.000 0.463 192 P HA 0.067 nan 4.420 nan 0.000 0.268 192 P C -0.940 176.393 177.300 0.054 0.000 1.204 192 P CA 0.008 63.191 63.100 0.138 0.000 0.768 192 P CB 0.692 32.390 31.700 -0.003 0.000 0.842 193 A N 3.468 126.297 122.820 0.015 0.000 2.520 193 A HA 0.131 4.451 4.320 -0.000 0.000 0.235 193 A C 0.334 177.921 177.584 0.006 0.000 1.065 193 A CA 0.323 52.343 52.037 -0.028 0.000 0.764 193 A CB -0.150 18.786 19.000 -0.106 0.000 1.002 193 A HN 0.460 nan 8.150 nan 0.000 0.502 194 E N 1.485 121.684 120.200 -0.001 0.000 2.210 194 E HA 0.476 4.826 4.350 -0.000 0.000 0.266 194 E C -2.312 174.289 176.600 0.001 0.000 0.883 194 E CA -1.520 54.886 56.400 0.009 0.000 0.761 194 E CB 0.958 30.661 29.700 0.005 0.000 1.156 194 E HN 0.571 nan 8.360 nan 0.000 0.412 195 P HA 0.095 nan 4.420 nan 0.000 0.269 195 P C -0.339 176.989 177.300 0.046 0.000 1.215 195 P CA -0.200 62.913 63.100 0.023 0.000 0.780 195 P CB 0.623 32.334 31.700 0.019 0.000 0.898 196 Q N 0.690 120.540 119.800 0.082 0.000 2.394 196 Q HA 0.229 4.569 4.340 -0.000 0.000 0.248 196 Q C -0.096 176.030 176.000 0.210 0.000 0.992 196 Q CA 0.103 56.011 55.803 0.174 0.000 0.888 196 Q CB 0.912 29.811 28.738 0.268 0.000 1.257 196 Q HN 0.466 nan 8.270 nan 0.000 0.462 197 E N 1.682 122.046 120.200 0.272 0.000 2.265 197 E HA 0.288 4.638 4.350 -0.000 0.000 0.262 197 E C -1.830 174.953 176.600 0.306 0.000 0.889 197 E CA -0.391 56.158 56.400 0.248 0.000 0.789 197 E CB 0.954 30.774 29.700 0.200 0.000 1.221 197 E HN 0.412 nan 8.360 nan 0.000 0.414 198 W N 2.328 123.590 121.300 -0.063 0.000 2.781 198 W HA 0.483 5.143 4.660 -0.000 0.000 0.345 198 W C -0.262 176.005 176.519 -0.420 0.000 1.085 198 W CA -0.358 56.958 57.345 -0.048 0.000 1.198 198 W CB 1.469 30.900 29.460 -0.048 0.000 1.423 198 W HN 0.411 nan 8.180 nan 0.000 0.532 199 H N 0.551 119.769 119.070 0.246 0.000 2.865 199 H HA 0.330 4.886 4.556 -0.000 0.000 0.362 199 H C -0.878 174.500 175.328 0.082 0.000 1.114 199 H CA -0.836 55.282 56.048 0.116 0.000 1.208 199 H CB 2.096 31.855 29.762 -0.005 0.000 1.727 199 H HN 0.123 nan 8.280 nan 0.000 0.534 200 S N 2.593 118.396 115.700 0.172 0.000 2.545 200 S HA 0.159 4.629 4.470 -0.000 0.000 0.275 200 S C 1.768 176.422 174.600 0.091 0.000 1.299 200 S CA -0.554 57.709 58.200 0.106 0.000 1.048 200 S CB 0.370 63.628 63.200 0.097 0.000 0.938 200 S HN 0.638 nan 8.310 nan 0.000 0.496 201 I N -0.723 119.871 120.570 0.039 0.000 4.312 201 I HA 0.663 4.833 4.170 -0.000 0.000 0.324 201 I C 0.383 176.519 176.117 0.032 0.000 1.298 201 I CA -0.350 60.978 61.300 0.047 0.000 1.231 201 I CB 0.280 38.249 38.000 -0.052 0.000 1.152 201 I HN 0.519 nan 8.210 nan 0.000 0.421 202 A N 1.222 124.052 122.820 0.017 0.000 2.566 202 A HA 0.806 5.126 4.320 -0.000 0.000 0.297 202 A C -1.274 176.347 177.584 0.061 0.000 1.059 202 A CA -0.612 51.456 52.037 0.050 0.000 0.691 202 A CB 1.534 20.558 19.000 0.040 0.000 1.282 202 A HN 0.217 nan 8.150 nan 0.000 0.401 203 K N 1.089 121.534 120.400 0.076 0.000 2.532 203 K HA 0.746 5.066 4.320 -0.000 0.000 0.265 203 K C -1.467 175.142 176.600 0.014 0.000 0.948 203 K CA -0.571 55.745 56.287 0.049 0.000 0.842 203 K CB 2.483 35.015 32.500 0.052 0.000 1.392 203 K HN 0.566 nan 8.250 nan 0.000 0.436 204 L N 0.736 121.929 121.223 -0.050 0.000 2.279 204 L HA 0.438 4.778 4.340 -0.000 0.000 0.262 204 L C -0.131 176.688 176.870 -0.084 0.000 1.019 204 L CA -1.144 53.624 54.840 -0.119 0.000 0.823 204 L CB 1.734 43.635 42.059 -0.263 0.000 1.358 204 L HN 0.599 nan 8.230 nan 0.000 0.432 205 E N 1.912 122.056 120.200 -0.095 0.000 2.414 205 E HA 0.185 4.535 4.350 -0.000 0.000 0.263 205 E C -0.784 175.783 176.600 -0.054 0.000 1.000 205 E CA 0.516 56.880 56.400 -0.060 0.000 0.914 205 E CB 0.520 30.183 29.700 -0.062 0.000 0.948 205 E HN 0.408 nan 8.360 nan 0.000 0.444 206 R N 2.971 123.455 120.500 -0.027 0.000 2.563 206 R HA 0.217 4.557 4.340 -0.000 0.000 0.262 206 R C -1.467 174.831 176.300 -0.004 0.000 1.128 206 R CA -0.448 55.640 56.100 -0.020 0.000 0.969 206 R CB 1.318 31.611 30.300 -0.011 0.000 1.251 206 R HN 0.584 nan 8.270 nan 0.000 0.442 207 S N 2.111 117.806 115.700 -0.008 0.000 2.545 207 S HA 0.118 4.588 4.470 -0.000 0.000 0.275 207 S C 1.484 176.089 174.600 0.008 0.000 1.299 207 S CA -0.331 57.869 58.200 0.000 0.000 1.048 207 S CB 1.229 64.425 63.200 -0.006 0.000 0.938 207 S HN 0.502 nan 8.310 nan 0.000 0.496 208 V N 5.040 124.964 119.914 0.018 0.000 3.078 208 V HA -0.010 4.110 4.120 -0.000 0.000 0.265 208 V C 1.630 177.734 176.094 0.016 0.000 1.122 208 V CA 1.289 63.604 62.300 0.025 0.000 1.141 208 V CB -1.076 30.764 31.823 0.028 0.000 0.735 208 V HN 0.859 nan 8.190 nan 0.000 0.498 209 L N 0.153 121.381 121.223 0.008 0.000 2.376 209 L HA 0.122 4.462 4.340 -0.000 0.000 0.219 209 L C 1.640 178.510 176.870 0.001 0.000 1.133 209 L CA 0.989 55.831 54.840 0.004 0.000 0.816 209 L CB -0.406 41.654 42.059 0.001 0.000 0.933 209 L HN 0.566 nan 8.230 nan 0.000 0.449 210 M N -0.073 119.526 119.600 -0.003 0.000 2.240 210 M HA 0.132 4.612 4.480 -0.000 0.000 0.333 210 M C -0.040 176.261 176.300 0.001 0.000 1.110 210 M CA -0.152 55.142 55.300 -0.011 0.000 1.173 210 M CB 0.528 33.110 32.600 -0.030 0.000 1.458 210 M HN -0.122 nan 8.290 nan 0.000 0.458 211 D N 1.825 122.225 120.400 -0.000 0.000 2.450 211 D HA -0.016 4.624 4.640 -0.000 0.000 0.247 211 D C 0.176 176.504 176.300 0.047 0.000 1.162 211 D CA 0.339 54.350 54.000 0.018 0.000 0.879 211 D CB 0.714 41.523 40.800 0.016 0.000 1.163 211 D HN 0.665 nan 8.370 nan 0.000 0.472 212 D N 1.561 122.007 120.400 0.077 0.000 2.218 212 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 212 D C 1.433 177.904 176.300 0.286 0.000 0.976 212 D CA 0.841 54.929 54.000 0.148 0.000 0.853 212 D CB 0.091 40.943 40.800 0.087 0.000 0.939 212 D HN 0.254 nan 8.370 nan 0.000 0.481 213 S N 0.112 115.937 115.700 0.208 0.000 2.603 213 S HA 0.017 4.487 4.470 -0.000 0.000 0.220 213 S C 0.682 175.491 174.600 0.347 0.000 0.967 213 S CA 0.079 58.445 58.200 0.277 0.000 0.920 213 S CB 0.254 63.535 63.200 0.135 0.000 0.773 213 S HN 0.200 nan 8.310 nan 0.000 0.529 214 Q N 0.234 120.115 119.800 0.135 0.000 2.241 214 Q HA 0.512 4.852 4.340 -0.000 0.000 0.254 214 Q C 0.965 176.536 176.000 -0.716 0.000 0.917 214 Q CA -0.240 55.482 55.803 -0.135 0.000 0.919 214 Q CB 1.377 30.040 28.738 -0.126 0.000 1.237 214 Q HN 0.202 nan 8.270 nan 0.000 0.434 215 A N 2.373 124.580 122.820 -1.022 0.000 1.972 215 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 215 A C 1.066 178.199 177.584 -0.752 0.000 1.169 215 A CA 1.634 52.699 52.037 -1.619 0.000 0.635 215 A CB -0.754 17.598 19.000 -1.080 0.000 0.810 215 A HN 1.052 nan 8.150 nan 0.000 0.446 216 G N -1.516 107.046 108.800 -0.397 0.000 2.642 216 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.231 216 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.231 216 G C 0.634 175.535 174.900 0.001 0.000 1.338 216 G CA 0.714 45.708 45.100 -0.175 0.000 0.883 216 G HN 1.695 nan 8.290 nan 0.000 0.570 217 S N -0.888 114.803 115.700 -0.015 0.000 2.629 217 S HA 0.618 5.088 4.470 -0.000 0.000 0.236 217 S C 1.095 175.616 174.600 -0.133 0.000 1.010 217 S CA 1.228 59.427 58.200 -0.002 0.000 0.981 217 S CB 0.625 63.804 63.200 -0.035 0.000 0.919 217 S HN 2.271 nan 8.310 nan 0.000 0.514 218 A N 2.199 124.898 122.820 -0.202 0.000 2.906 218 A HA 0.317 4.637 4.320 -0.000 0.000 0.289 218 A C 0.428 177.546 177.584 -0.776 0.000 1.675 218 A CA -0.417 51.409 52.037 -0.351 0.000 1.372 218 A CB -0.511 18.366 19.000 -0.206 0.000 1.091 218 A HN 0.645 nan 8.150 nan 0.000 0.579 219 Q N 1.567 120.931 119.800 -0.727 0.000 3.004 219 Q HA 0.388 4.728 4.340 -0.000 0.000 0.256 219 Q C -0.576 175.114 176.000 -0.517 0.000 1.387 219 Q CA 0.425 55.708 55.803 -0.867 0.000 0.962 219 Q CB 0.013 28.571 28.738 -0.300 0.000 1.676 219 Q HN 0.783 nan 8.270 nan 0.000 0.568 220 I N 1.232 121.509 120.570 -0.488 0.000 2.607 220 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 220 I C -1.219 174.929 176.117 0.052 0.000 1.129 220 I CA -0.395 60.863 61.300 -0.070 0.000 1.042 220 I CB 1.603 39.596 38.000 -0.013 0.000 1.242 220 I HN 0.491 nan 8.210 nan 0.000 0.421 221 E N 6.121 126.420 120.200 0.165 0.000 2.439 221 E HA 0.628 4.978 4.350 -0.000 0.000 0.279 221 E C -0.759 175.899 176.600 0.096 0.000 1.077 221 E CA -0.593 55.941 56.400 0.223 0.000 0.849 221 E CB 1.664 31.614 29.700 0.416 0.000 1.408 221 E HN 1.276 nan 8.360 nan 0.000 0.457 222 A N 0.122 122.983 122.820 0.069 0.000 2.839 222 A HA -0.068 4.252 4.320 -0.000 0.000 0.290 222 A C -2.387 175.140 177.584 -0.095 0.000 1.436 222 A CA 0.316 52.240 52.037 -0.187 0.000 0.731 222 A CB -1.975 16.591 19.000 -0.722 0.000 1.068 222 A HN 0.498 nan 8.150 nan 0.000 0.457 223 P HA 0.599 nan 4.420 nan 0.000 0.271 223 P C -0.463 176.901 177.300 0.106 0.000 1.218 223 P CA 0.154 63.258 63.100 0.006 0.000 0.780 223 P CB 0.613 32.273 31.700 -0.067 0.000 0.901 224 F N 2.174 122.124 119.950 0.000 0.000 2.604 224 F HA 0.493 5.020 4.527 -0.000 0.000 0.316 224 F C -1.204 174.681 175.800 0.142 0.000 1.136 224 F CA -0.822 57.208 58.000 0.050 0.000 0.989 224 F CB 1.253 40.261 39.000 0.013 0.000 1.258 224 F HN 0.101 nan 8.300 nan 0.000 0.451 225 I N 6.641 127.005 120.570 -0.344 0.000 2.404 225 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 225 I C -1.431 174.739 176.117 0.089 0.000 0.992 225 I CA -1.047 60.233 61.300 -0.034 0.000 1.149 225 I CB 1.855 39.778 38.000 -0.128 0.000 1.315 225 I HN 0.417 nan 8.210 nan 0.000 0.446 226 L N 6.712 128.182 121.223 0.412 0.000 2.356 226 L HA 0.548 4.888 4.340 -0.000 0.000 0.277 226 L C -0.336 176.741 176.870 0.345 0.000 0.996 226 L CA -0.525 54.569 54.840 0.423 0.000 0.822 226 L CB 1.443 43.861 42.059 0.598 0.000 1.256 226 L HN 0.501 nan 8.230 nan 0.000 0.413 227 R N 4.342 124.946 120.500 0.172 0.000 2.298 227 R HA 0.527 4.867 4.340 -0.000 0.000 0.310 227 R C -1.085 175.202 176.300 -0.022 0.000 1.068 227 R CA 0.062 56.126 56.100 -0.059 0.000 0.957 227 R CB 0.482 30.645 30.300 -0.229 0.000 1.003 227 R HN 0.662 nan 8.270 nan 0.000 0.454 228 K N 3.444 123.819 120.400 -0.042 0.000 2.535 228 K HA 0.411 4.731 4.320 -0.000 0.000 0.250 228 K C -0.250 176.224 176.600 -0.209 0.000 0.948 228 K CA -0.023 56.130 56.287 -0.223 0.000 0.796 228 K CB 1.486 33.612 32.500 -0.623 0.000 1.216 228 K HN 0.790 nan 8.250 nan 0.000 0.432 229 G N 3.617 112.274 108.800 -0.237 0.000 2.622 229 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.307 229 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.307 229 G C 0.201 174.978 174.900 -0.205 0.000 1.226 229 G CA 0.651 45.637 45.100 -0.189 0.000 0.997 229 G HN 0.719 nan 8.290 nan 0.000 0.551 230 D N 0.221 120.498 120.400 -0.206 0.000 2.339 230 D HA 0.321 4.961 4.640 -0.000 0.000 0.217 230 D C 0.165 176.152 176.300 -0.523 0.000 1.050 230 D CA 0.489 54.278 54.000 -0.351 0.000 0.856 230 D CB 0.124 40.691 40.800 -0.389 0.000 0.922 230 D HN 0.316 nan 8.370 nan 0.000 0.518 231 Y N -0.504 119.589 120.300 -0.346 0.000 2.468 231 Y HA 0.354 4.904 4.550 -0.000 0.000 0.342 231 Y C -0.320 175.268 175.900 -0.520 0.000 1.021 231 Y CA -1.107 56.718 58.100 -0.458 0.000 1.079 231 Y CB 1.031 39.092 38.460 -0.664 0.000 1.226 231 Y HN -0.196 nan 8.280 nan 0.000 0.460 232 Y N 1.674 121.871 120.300 -0.173 0.000 2.313 232 Y HA 0.327 4.877 4.550 -0.000 0.000 0.332 232 Y C -0.956 174.843 175.900 -0.168 0.000 1.071 232 Y CA -0.653 57.410 58.100 -0.062 0.000 1.169 232 Y CB 0.520 38.979 38.460 -0.003 0.000 1.192 232 Y HN 0.433 nan 8.280 nan 0.000 0.487 233 Y N 3.601 124.028 120.300 0.213 0.000 2.342 233 Y HA 0.358 4.907 4.550 -0.000 0.000 0.338 233 Y C -0.578 175.226 175.900 -0.160 0.000 0.965 233 Y CA -0.960 57.134 58.100 -0.009 0.000 1.159 233 Y CB 1.206 39.595 38.460 -0.119 0.000 1.157 233 Y HN 0.435 nan 8.280 nan 0.000 0.486 234 L N 5.585 126.697 121.223 -0.186 0.000 2.261 234 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 234 L C -1.448 175.214 176.870 -0.347 0.000 1.059 234 L CA -0.377 54.228 54.840 -0.392 0.000 0.816 234 L CB -0.548 40.983 42.059 -0.879 0.000 1.191 234 L HN 0.331 nan 8.230 nan 0.000 0.431 235 F N 4.436 124.370 119.950 -0.027 0.000 2.385 235 F HA 0.763 5.290 4.527 -0.000 0.000 0.336 235 F C 0.664 176.393 175.800 -0.119 0.000 1.100 235 F CA -0.029 57.936 58.000 -0.060 0.000 1.116 235 F CB 1.452 40.440 39.000 -0.021 0.000 1.166 235 F HN 0.650 nan 8.300 nan 0.000 0.511 236 A N 1.141 123.949 122.820 -0.019 0.000 2.556 236 A HA 0.758 5.078 4.320 -0.000 0.000 0.294 236 A C -1.173 176.294 177.584 -0.195 0.000 1.091 236 A CA -0.757 51.224 52.037 -0.093 0.000 0.704 236 A CB 1.323 20.275 19.000 -0.079 0.000 1.300 236 A HN 0.537 nan 8.150 nan 0.000 0.406 237 S N 0.617 116.210 115.700 -0.178 0.000 2.442 237 S HA 0.557 5.027 4.470 -0.000 0.000 0.297 237 S C -1.262 173.314 174.600 -0.040 0.000 1.131 237 S CA -0.152 57.854 58.200 -0.323 0.000 1.092 237 S CB 0.200 63.051 63.200 -0.581 0.000 0.998 237 S HN 0.482 nan 8.310 nan 0.000 0.478 238 W N 1.686 122.726 121.300 -0.434 0.000 2.578 238 W HA 0.690 5.350 4.660 0.000 0.000 0.346 238 W C 0.765 177.164 176.519 -0.200 0.000 1.075 238 W CA -0.169 56.972 57.345 -0.340 0.000 1.233 238 W CB 0.779 29.956 29.460 -0.472 0.000 1.358 238 W HN 1.044 nan 8.180 nan 0.000 0.574 239 G N 1.021 109.924 108.800 0.171 0.000 2.568 239 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.222 239 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.222 239 G C -1.721 173.414 174.900 0.393 0.000 1.321 239 G CA -0.884 44.374 45.100 0.263 0.000 0.893 239 G HN 0.543 nan 8.290 nan 0.000 0.569 240 L N 0.841 122.274 121.223 0.349 0.000 2.325 240 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 240 L C 1.330 178.247 176.870 0.078 0.000 1.004 240 L CA -0.790 54.193 54.840 0.238 0.000 0.823 240 L CB 1.281 43.443 42.059 0.170 0.000 1.236 240 L HN 1.093 nan 8.230 nan 0.000 0.415 241 C N 0.556 119.738 119.300 -0.196 0.000 2.396 241 C HA 0.542 5.002 4.460 -0.000 0.000 0.359 241 C C 1.354 176.208 174.990 -0.227 0.000 1.307 241 C CA -0.670 58.091 59.018 -0.428 0.000 2.392 241 C CB 0.828 28.047 27.740 -0.869 0.000 2.245 241 C HN 1.090 nan 8.230 nan 0.000 0.615 242 C N 0.825 119.924 119.300 -0.335 0.000 4.529 242 C HA -0.067 4.393 4.460 -0.000 0.000 0.296 242 C C 0.633 175.412 174.990 -0.352 0.000 1.353 242 C CA 1.150 59.969 59.018 -0.330 0.000 2.011 242 C CB -3.549 24.068 27.740 -0.206 0.000 1.235 242 C HN 1.086 nan 8.230 nan 0.000 0.784 243 R N -1.332 118.921 120.500 -0.411 0.000 2.522 243 R HA 0.317 4.657 4.340 -0.000 0.000 0.373 243 R C 0.697 176.767 176.300 -0.383 0.000 1.062 243 R CA -0.374 55.537 56.100 -0.315 0.000 1.167 243 R CB 0.282 30.465 30.300 -0.195 0.000 1.378 243 R HN 0.412 nan 8.270 nan 0.000 0.662 244 K N -0.056 120.019 120.400 -0.541 0.000 1.957 244 K HA -0.260 4.060 4.320 -0.000 0.000 0.155 244 K C 1.278 177.339 176.600 -0.899 0.000 1.342 244 K CA 1.822 57.564 56.287 -0.908 0.000 0.382 244 K CB -1.759 30.336 32.500 -0.675 0.000 0.664 244 K HN 0.381 nan 8.250 nan 0.000 0.799 245 G N 1.997 110.341 108.800 -0.760 0.000 2.469 245 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 245 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 245 G C 0.717 175.505 174.900 -0.186 0.000 1.136 245 G CA 1.730 46.603 45.100 -0.378 0.000 0.759 245 G HN 0.605 nan 8.290 nan 0.000 0.562 246 D N 0.462 120.760 120.400 -0.170 0.000 2.463 246 D HA 0.154 4.794 4.640 -0.000 0.000 0.224 246 D C 0.174 176.447 176.300 -0.045 0.000 1.174 246 D CA -0.042 53.914 54.000 -0.074 0.000 0.829 246 D CB 0.548 41.318 40.800 -0.050 0.000 0.993 246 D HN 0.054 nan 8.370 nan 0.000 0.497 247 S N 0.856 116.510 115.700 -0.077 0.000 2.516 247 S HA 0.111 4.581 4.470 -0.000 0.000 0.282 247 S C 1.461 176.143 174.600 0.137 0.000 1.286 247 S CA -0.004 58.194 58.200 -0.003 0.000 1.066 247 S CB 0.996 64.155 63.200 -0.068 0.000 0.884 247 S HN 0.368 nan 8.310 nan 0.000 0.491 248 T N -0.023 114.659 114.554 0.213 0.000 3.085 248 T HA 0.186 4.536 4.350 -0.000 0.000 0.264 248 T C 0.175 175.163 174.700 0.480 0.000 1.019 248 T CA -0.358 61.920 62.100 0.296 0.000 0.910 248 T CB -0.264 68.752 68.868 0.246 0.000 1.059 248 T HN 0.453 nan 8.240 nan 0.000 0.542 249 Y N 5.398 125.870 120.300 0.287 0.000 2.881 249 Y HA 0.199 4.749 4.550 -0.000 0.000 0.335 249 Y C 0.929 177.014 175.900 0.308 0.000 1.263 249 Y CA -0.281 57.982 58.100 0.272 0.000 1.572 249 Y CB -0.142 38.512 38.460 0.325 0.000 1.237 249 Y HN 0.523 nan 8.280 nan 0.000 0.568 250 H N 3.478 122.594 119.070 0.076 0.000 2.960 250 H HA 0.525 5.081 4.556 -0.000 0.000 0.323 250 H C -1.858 173.376 175.328 -0.156 0.000 1.326 250 H CA -1.237 54.797 56.048 -0.025 0.000 1.124 250 H CB 0.784 30.578 29.762 0.053 0.000 1.853 250 H HN 0.520 nan 8.280 nan 0.000 0.536 251 L N 1.935 123.104 121.223 -0.091 0.000 2.317 251 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 251 L C 0.364 177.120 176.870 -0.189 0.000 1.024 251 L CA -1.199 53.523 54.840 -0.197 0.000 0.810 251 L CB 1.751 43.725 42.059 -0.141 0.000 1.240 251 L HN 0.533 nan 8.230 nan 0.000 0.427 252 V N 1.529 121.226 119.914 -0.362 0.000 3.103 252 V HA 0.817 4.937 4.120 -0.000 0.000 0.318 252 V C -0.699 175.227 176.094 -0.281 0.000 1.114 252 V CA -0.742 61.292 62.300 -0.443 0.000 1.020 252 V CB 2.317 33.547 31.823 -0.987 0.000 1.085 252 V HN 0.489 nan 8.190 nan 0.000 0.446 253 V N 0.653 120.416 119.914 -0.253 0.000 3.049 253 V HA 1.007 5.127 4.120 -0.000 0.000 0.309 253 V C 0.166 176.227 176.094 -0.055 0.000 1.148 253 V CA 0.601 62.794 62.300 -0.178 0.000 0.990 253 V CB 2.034 33.771 31.823 -0.143 0.000 1.039 253 V HN 1.634 nan 8.190 nan 0.000 0.430 254 G N 4.011 112.833 108.800 0.037 0.000 2.727 254 G HA2 0.846 4.805 3.960 -0.000 0.000 0.289 254 G HA3 0.846 4.805 3.960 -0.000 0.000 0.289 254 G C -1.443 173.596 174.900 0.232 0.000 1.418 254 G CA -0.805 44.438 45.100 0.239 0.000 0.818 254 G HN 1.054 nan 8.290 nan 0.000 0.486 255 R N -1.639 118.956 120.500 0.160 0.000 2.739 255 R HA 0.834 5.174 4.340 -0.000 0.000 0.271 255 R C -1.601 174.588 176.300 -0.186 0.000 1.010 255 R CA -0.790 55.206 56.100 -0.172 0.000 0.897 255 R CB 1.857 31.630 30.300 -0.879 0.000 1.236 255 R HN 0.746 nan 8.270 nan 0.000 0.466 256 S N -0.278 115.254 115.700 -0.281 0.000 2.533 256 S HA 0.284 4.754 4.470 -0.000 0.000 0.271 256 S C -0.124 174.367 174.600 -0.181 0.000 1.143 256 S CA -0.849 57.138 58.200 -0.354 0.000 0.891 256 S CB 1.998 64.634 63.200 -0.940 0.000 1.105 256 S HN 0.753 nan 8.310 nan 0.000 0.468 257 K N 1.099 121.354 120.400 -0.241 0.000 2.288 257 K HA 0.094 4.414 4.320 -0.000 0.000 0.201 257 K C 0.108 176.632 176.600 -0.127 0.000 1.048 257 K CA 0.694 56.791 56.287 -0.318 0.000 0.956 257 K CB 0.074 32.331 32.500 -0.406 0.000 0.746 257 K HN 0.494 nan 8.250 nan 0.000 0.461 258 Q N 0.436 120.109 119.800 -0.211 0.000 2.312 258 Q HA 0.083 4.423 4.340 -0.000 0.000 0.263 258 Q C 0.744 176.403 176.000 -0.569 0.000 0.995 258 Q CA -0.121 55.517 55.803 -0.274 0.000 0.853 258 Q CB 2.188 30.753 28.738 -0.289 0.000 1.300 258 Q HN -0.160 nan 8.270 nan 0.000 0.448 259 V N 3.060 122.422 119.914 -0.919 0.000 2.594 259 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 259 V C 1.656 177.240 176.094 -0.850 0.000 1.069 259 V CA 2.685 64.231 62.300 -1.257 0.000 1.082 259 V CB -0.266 30.624 31.823 -1.554 0.000 0.680 259 V HN 0.964 nan 8.190 nan 0.000 0.469 260 T N -2.289 111.745 114.554 -0.866 0.000 3.148 260 T HA 0.462 4.812 4.350 -0.000 0.000 0.253 260 T C 0.987 175.353 174.700 -0.558 0.000 1.134 260 T CA 0.700 62.274 62.100 -0.877 0.000 1.051 260 T CB -0.193 67.931 68.868 -1.240 0.000 0.959 260 T HN 1.402 nan 8.240 nan 0.000 0.525 261 G N 2.213 110.670 108.800 -0.573 0.000 2.660 261 G HA2 0.031 3.991 3.960 -0.000 0.000 0.247 261 G HA3 0.031 3.991 3.960 -0.000 0.000 0.247 261 G C -2.922 171.763 174.900 -0.358 0.000 1.328 261 G CA -0.691 44.096 45.100 -0.522 0.000 0.884 261 G HN 0.455 nan 8.290 nan 0.000 0.531 262 P HA 0.465 nan 4.420 nan 0.000 0.278 262 P C -1.062 176.080 177.300 -0.263 0.000 1.238 262 P CA -0.185 62.818 63.100 -0.160 0.000 0.794 262 P CB 0.435 32.103 31.700 -0.053 0.000 0.955 263 Y N 1.566 121.828 120.300 -0.063 0.000 2.436 263 Y HA 0.255 4.805 4.550 -0.000 0.000 0.343 263 Y C 0.786 176.686 175.900 0.000 0.000 1.008 263 Y CA -0.025 58.046 58.100 -0.048 0.000 1.241 263 Y CB 0.275 38.695 38.460 -0.067 0.000 1.153 263 Y HN 0.070 nan 8.280 nan 0.000 0.521 264 L N 4.066 125.361 121.223 0.121 0.000 2.331 264 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 264 L C -0.077 176.930 176.870 0.229 0.000 1.022 264 L CA -1.215 53.708 54.840 0.138 0.000 0.812 264 L CB 1.297 43.420 42.059 0.108 0.000 1.257 264 L HN 0.584 nan 8.230 nan 0.000 0.435 265 D N 0.808 121.290 120.400 0.137 0.000 2.478 265 D HA 0.138 4.778 4.640 -0.000 0.000 0.274 265 D C 0.583 176.837 176.300 -0.077 0.000 1.234 265 D CA -0.504 53.509 54.000 0.023 0.000 1.069 265 D CB 0.706 41.451 40.800 -0.090 0.000 1.113 265 D HN 0.330 nan 8.370 nan 0.000 0.571 266 K N -1.535 118.545 120.400 -0.534 0.000 2.209 266 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 266 K C 1.648 178.147 176.600 -0.169 0.000 1.048 266 K CA 1.635 57.570 56.287 -0.586 0.000 0.940 266 K CB -0.371 31.607 32.500 -0.870 0.000 0.729 266 K HN 0.681 nan 8.250 nan 0.000 0.451 267 T N -3.126 111.358 114.554 -0.116 0.000 3.107 267 T HA 0.185 4.535 4.350 -0.000 0.000 0.249 267 T C 1.248 175.954 174.700 0.011 0.000 1.096 267 T CA 0.392 62.467 62.100 -0.042 0.000 1.012 267 T CB 0.468 69.313 68.868 -0.040 0.000 0.977 267 T HN 0.322 nan 8.240 nan 0.000 0.527 268 G N 1.301 110.126 108.800 0.042 0.000 2.141 268 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.231 268 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.231 268 G C 0.010 174.941 174.900 0.052 0.000 0.984 268 G CA -0.088 45.049 45.100 0.063 0.000 0.660 268 G HN 0.793 nan 8.290 nan 0.000 0.525 269 R N 0.707 121.235 120.500 0.047 0.000 2.312 269 R HA 0.440 4.780 4.340 -0.000 0.000 0.311 269 R C -0.451 175.889 176.300 0.067 0.000 1.004 269 R CA -0.698 55.433 56.100 0.051 0.000 0.902 269 R CB 0.563 30.892 30.300 0.048 0.000 1.073 269 R HN 0.124 nan 8.270 nan 0.000 0.457 270 D N 4.082 124.522 120.400 0.065 0.000 2.458 270 D HA -0.060 4.580 4.640 -0.000 0.000 0.243 270 D C 1.045 177.403 176.300 0.096 0.000 1.146 270 D CA 0.420 54.465 54.000 0.076 0.000 0.877 270 D CB 0.907 41.742 40.800 0.059 0.000 1.176 270 D HN 0.574 nan 8.370 nan 0.000 0.461 271 M N 2.733 122.402 119.600 0.116 0.000 2.374 271 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 271 M C 1.304 177.675 176.300 0.118 0.000 1.067 271 M CA 0.559 55.936 55.300 0.129 0.000 1.103 271 M CB -0.132 32.535 32.600 0.111 0.000 1.402 271 M HN 0.317 nan 8.290 nan 0.000 0.444 272 N N 0.746 119.504 118.700 0.097 0.000 2.519 272 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 272 N C 0.576 176.126 175.510 0.067 0.000 1.062 272 N CA 0.974 54.071 53.050 0.079 0.000 0.910 272 N CB -0.000 38.530 38.487 0.073 0.000 0.958 272 N HN 0.547 nan 8.380 nan 0.000 0.445 273 Q N -1.026 118.816 119.800 0.070 0.000 2.182 273 Q HA 0.307 4.647 4.340 -0.000 0.000 0.270 273 Q C 0.264 176.302 176.000 0.064 0.000 0.861 273 Q CA -0.178 55.658 55.803 0.055 0.000 1.098 273 Q CB 0.811 29.576 28.738 0.045 0.000 1.188 273 Q HN 0.265 nan 8.270 nan 0.000 0.464 274 G N 0.264 109.121 108.800 0.095 0.000 2.157 274 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 274 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 274 G C 0.468 175.536 174.900 0.279 0.000 0.979 274 G CA -0.283 44.897 45.100 0.132 0.000 0.650 274 G HN 0.541 nan 8.290 nan 0.000 0.529 275 G N -0.471 108.457 108.800 0.213 0.000 2.614 275 G HA2 0.682 4.642 3.960 -0.000 0.000 0.239 275 G HA3 0.682 4.642 3.960 -0.000 0.000 0.239 275 G C 0.566 175.580 174.900 0.190 0.000 1.240 275 G CA 0.636 45.849 45.100 0.188 0.000 0.842 275 G HN 1.835 nan 8.290 nan 0.000 0.584 276 G N -0.932 107.866 108.800 -0.003 0.000 2.238 276 G HA2 0.428 4.388 3.960 -0.000 0.000 0.276 276 G HA3 0.428 4.388 3.960 -0.000 0.000 0.276 276 G C -0.770 173.912 174.900 -0.364 0.000 1.744 276 G CA -0.471 44.453 45.100 -0.293 0.000 0.912 276 G HN 0.826 nan 8.290 nan 0.000 0.744 277 S N 0.746 116.247 115.700 -0.333 0.000 2.489 277 S HA 0.563 5.033 4.470 -0.000 0.000 0.291 277 S C 0.265 174.693 174.600 -0.287 0.000 1.151 277 S CA -0.662 57.348 58.200 -0.316 0.000 1.082 277 S CB 1.599 64.545 63.200 -0.424 0.000 1.019 277 S HN 1.014 nan 8.310 nan 0.000 0.492 278 L N 4.180 125.273 121.223 -0.216 0.000 2.513 278 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 278 L C 0.552 177.346 176.870 -0.126 0.000 1.187 278 L CA 0.442 55.198 54.840 -0.141 0.000 0.895 278 L CB 0.154 42.154 42.059 -0.098 0.000 1.147 278 L HN 0.748 nan 8.230 nan 0.000 0.483 279 L N 6.728 127.897 121.223 -0.090 0.000 2.265 279 L HA 0.484 4.824 4.340 -0.000 0.000 0.195 279 L C 0.285 177.116 176.870 -0.066 0.000 1.083 279 L CA 0.940 55.738 54.840 -0.069 0.000 0.798 279 L CB 0.180 42.229 42.059 -0.017 0.000 0.989 279 L HN 0.621 nan 8.230 nan 0.000 0.472 280 I N -0.056 120.485 120.570 -0.049 0.000 2.775 280 I HA 0.325 4.495 4.170 -0.000 0.000 0.295 280 I C -1.568 174.554 176.117 0.008 0.000 1.287 280 I CA -0.636 60.639 61.300 -0.042 0.000 1.029 280 I CB 1.605 39.559 38.000 -0.077 0.000 1.282 280 I HN 0.272 nan 8.210 nan 0.000 0.426 281 K N 5.124 125.533 120.400 0.015 0.000 2.433 281 K HA 0.873 5.193 4.320 -0.000 0.000 0.252 281 K C -0.289 176.358 176.600 0.080 0.000 1.015 281 K CA -0.874 55.447 56.287 0.056 0.000 0.860 281 K CB 1.557 34.040 32.500 -0.027 0.000 1.359 281 K HN 0.516 nan 8.250 nan 0.000 0.452 282 G N -0.082 108.800 108.800 0.137 0.000 2.525 282 G HA2 0.436 4.396 3.960 -0.000 0.000 0.287 282 G HA3 0.436 4.396 3.960 -0.000 0.000 0.287 282 G C -0.803 174.198 174.900 0.168 0.000 1.350 282 G CA -0.417 44.801 45.100 0.196 0.000 1.039 282 G HN 0.907 nan 8.290 nan 0.000 0.513 283 N N -3.035 115.795 118.700 0.216 0.000 3.439 283 N HA 0.173 4.913 4.740 -0.000 0.000 0.313 283 N C 0.903 176.502 175.510 0.148 0.000 1.598 283 N CA -0.271 52.876 53.050 0.162 0.000 0.830 283 N CB 0.774 39.356 38.487 0.158 0.000 1.849 283 N HN 0.509 nan 8.380 nan 0.000 0.598 284 K N -0.309 120.149 120.400 0.096 0.000 2.152 284 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 284 K C 1.265 177.861 176.600 -0.006 0.000 1.048 284 K CA 1.132 57.451 56.287 0.052 0.000 0.933 284 K CB -0.046 32.471 32.500 0.028 0.000 0.721 284 K HN 0.406 nan 8.250 nan 0.000 0.447 285 R N -0.648 119.823 120.500 -0.048 0.000 2.156 285 R HA 0.069 4.409 4.340 -0.000 0.000 0.207 285 R C -0.157 175.797 176.300 -0.577 0.000 1.040 285 R CA 0.630 56.526 56.100 -0.340 0.000 1.013 285 R CB 0.234 30.307 30.300 -0.379 0.000 0.931 285 R HN 0.184 nan 8.270 nan 0.000 0.465 286 W N 0.776 122.139 121.300 0.105 0.000 2.391 286 W HA 0.359 5.019 4.660 0.000 0.000 0.312 286 W C -1.112 175.532 176.519 0.207 0.000 1.003 286 W CA -0.628 56.809 57.345 0.152 0.000 1.375 286 W CB 1.402 30.932 29.460 0.117 0.000 1.253 286 W HN -0.321 nan 8.180 nan 0.000 0.416 287 V N 4.267 124.444 119.914 0.437 0.000 2.304 287 V HA 0.775 4.895 4.120 -0.000 0.000 0.269 287 V C 0.710 177.091 176.094 0.479 0.000 1.036 287 V CA -0.474 62.059 62.300 0.389 0.000 0.840 287 V CB 0.313 32.356 31.823 0.366 0.000 1.036 287 V HN 0.807 nan 8.190 nan 0.000 0.466 288 G N 4.842 113.912 108.800 0.450 0.000 2.862 288 G HA2 0.179 4.139 3.960 -0.000 0.000 0.686 288 G HA3 0.179 4.139 3.960 -0.000 0.000 0.686 288 G C -1.257 174.017 174.900 0.623 0.000 1.134 288 G CA -0.198 45.242 45.100 0.567 0.000 0.791 288 G HN 1.628 nan 8.290 nan 0.000 0.592 289 L N -0.006 121.491 121.223 0.457 0.000 2.582 289 L HA 1.083 5.423 4.340 -0.000 0.000 0.257 289 L C 0.613 177.467 176.870 -0.027 0.000 0.974 289 L CA 0.265 55.213 54.840 0.180 0.000 0.851 289 L CB 1.422 43.520 42.059 0.065 0.000 1.424 289 L HN 2.566 nan 8.230 nan 0.000 0.412 290 G N -0.597 108.007 108.800 -0.327 0.000 2.439 290 G HA2 0.257 4.217 3.960 -0.000 0.000 0.186 290 G HA3 0.257 4.217 3.960 -0.000 0.000 0.186 290 G C -0.582 174.030 174.900 -0.480 0.000 1.260 290 G CA 0.149 44.953 45.100 -0.493 0.000 1.020 290 G HN 1.659 nan 8.290 nan 0.000 0.470 291 H N 1.232 120.063 119.070 -0.398 0.000 2.387 291 H HA -0.162 4.394 4.556 -0.000 0.000 0.315 291 H C 0.719 175.945 175.328 -0.170 0.000 0.955 291 H CA 0.837 56.809 56.048 -0.127 0.000 1.046 291 H CB -1.119 28.716 29.762 0.122 0.000 1.615 291 H HN 0.782 nan 8.280 nan 0.000 0.346 292 N N 1.026 119.641 118.700 -0.141 0.000 2.482 292 N HA 0.418 5.158 4.740 -0.000 0.000 0.279 292 N C -0.328 174.945 175.510 -0.395 0.000 1.182 292 N CA -0.077 52.814 53.050 -0.266 0.000 0.969 292 N CB 2.029 40.267 38.487 -0.416 0.000 1.201 292 N HN 0.338 nan 8.380 nan 0.000 0.523 293 S N -1.035 114.273 115.700 -0.654 0.000 2.751 293 S HA 0.932 5.402 4.470 -0.000 0.000 0.310 293 S C -0.899 172.877 174.600 -1.373 0.000 1.128 293 S CA -0.873 56.423 58.200 -1.506 0.000 0.931 293 S CB 1.473 64.142 63.200 -0.884 0.000 1.177 293 S HN 1.093 nan 8.310 nan 0.000 0.530 294 A N 0.207 121.988 122.820 -1.731 0.000 2.577 294 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 294 A C -2.152 174.813 177.584 -1.031 0.000 1.060 294 A CA -0.719 50.720 52.037 -0.996 0.000 0.697 294 A CB 0.723 19.306 19.000 -0.695 0.000 1.281 294 A HN 0.799 nan 8.150 nan 0.000 0.402 295 Y N -0.444 119.663 120.300 -0.322 0.000 2.571 295 Y HA 0.629 5.179 4.550 -0.000 0.000 0.341 295 Y C 0.257 175.887 175.900 -0.449 0.000 1.076 295 Y CA -0.669 57.175 58.100 -0.427 0.000 1.029 295 Y CB 2.526 40.419 38.460 -0.945 0.000 1.308 295 Y HN 0.520 nan 8.280 nan 0.000 0.461 296 T N 2.935 117.429 114.554 -0.099 0.000 2.756 296 T HA 0.296 4.646 4.350 -0.000 0.000 0.290 296 T C -1.290 173.482 174.700 0.120 0.000 0.985 296 T CA -0.526 61.582 62.100 0.015 0.000 0.955 296 T CB 0.070 68.993 68.868 0.092 0.000 0.930 296 T HN 0.307 nan 8.240 nan 0.000 0.451 297 W N 1.646 123.207 121.300 0.435 0.000 2.600 297 W HA 0.289 4.949 4.660 -0.000 0.000 0.325 297 W C -0.157 176.570 176.519 0.347 0.000 1.034 297 W CA -1.243 56.340 57.345 0.396 0.000 1.226 297 W CB 0.469 30.187 29.460 0.431 0.000 1.379 297 W HN 0.658 nan 8.180 nan 0.000 0.466 298 D N 1.777 122.453 120.400 0.459 0.000 2.704 298 D HA -0.159 4.481 4.640 -0.000 0.000 0.232 298 D C 1.310 177.762 176.300 0.253 0.000 1.183 298 D CA 2.230 56.414 54.000 0.306 0.000 0.647 298 D CB -1.089 39.888 40.800 0.296 0.000 1.013 298 D HN 0.893 nan 8.370 nan 0.000 0.415 299 G N -0.622 108.305 108.800 0.212 0.000 2.148 299 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.254 299 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.254 299 G C 0.272 175.244 174.900 0.120 0.000 0.981 299 G CA 0.880 46.064 45.100 0.140 0.000 0.670 299 G HN 0.541 nan 8.290 nan 0.000 0.528 300 K N -0.034 120.464 120.400 0.163 0.000 2.435 300 K HA 0.547 4.867 4.320 -0.000 0.000 0.251 300 K C -1.308 175.229 176.600 -0.105 0.000 0.954 300 K CA -0.984 55.310 56.287 0.012 0.000 0.820 300 K CB 1.585 34.078 32.500 -0.012 0.000 1.292 300 K HN 0.073 nan 8.250 nan 0.000 0.436 301 D N 1.109 121.310 120.400 -0.332 0.000 2.198 301 D HA 0.365 5.005 4.640 -0.000 0.000 0.247 301 D C -0.978 174.915 176.300 -0.679 0.000 1.010 301 D CA -0.136 53.692 54.000 -0.286 0.000 0.880 301 D CB 1.246 42.077 40.800 0.052 0.000 1.209 301 D HN 0.305 nan 8.370 nan 0.000 0.451 302 Y N 0.052 120.199 120.300 -0.255 0.000 2.504 302 Y HA 0.384 4.934 4.550 -0.000 0.000 0.344 302 Y C -0.566 175.122 175.900 -0.353 0.000 1.023 302 Y CA -1.140 56.785 58.100 -0.291 0.000 1.020 302 Y CB 1.941 40.228 38.460 -0.288 0.000 1.282 302 Y HN 0.164 nan 8.280 nan 0.000 0.454 303 L N 3.367 124.469 121.223 -0.201 0.000 2.317 303 L HA 0.850 5.190 4.340 -0.000 0.000 0.281 303 L C -1.303 175.419 176.870 -0.247 0.000 1.024 303 L CA -0.617 54.025 54.840 -0.330 0.000 0.810 303 L CB 1.394 43.231 42.059 -0.369 0.000 1.240 303 L HN 0.468 nan 8.230 nan 0.000 0.427 304 V N 6.240 125.986 119.914 -0.279 0.000 2.531 304 V HA 0.674 4.794 4.120 -0.000 0.000 0.301 304 V C -0.561 175.403 176.094 -0.216 0.000 1.034 304 V CA -0.475 61.721 62.300 -0.173 0.000 0.865 304 V CB 1.490 33.328 31.823 0.025 0.000 0.995 304 V HN 0.776 nan 8.190 nan 0.000 0.424 305 L N 1.843 122.946 121.223 -0.200 0.000 2.801 305 L HA 0.730 5.070 4.340 -0.000 0.000 0.264 305 L C -0.572 176.207 176.870 -0.150 0.000 1.086 305 L CA -0.774 53.940 54.840 -0.211 0.000 0.920 305 L CB 1.887 43.777 42.059 -0.281 0.000 1.529 305 L HN 0.779 nan 8.230 nan 0.000 0.399 306 H N 0.001 118.979 119.070 -0.154 0.000 2.529 306 H HA 0.963 5.519 4.556 -0.000 0.000 0.348 306 H C -1.476 173.724 175.328 -0.213 0.000 1.152 306 H CA -0.701 55.233 56.048 -0.190 0.000 1.202 306 H CB 2.066 31.680 29.762 -0.246 0.000 1.562 306 H HN 1.054 nan 8.280 nan 0.000 0.515 307 A N 3.055 125.883 122.820 0.015 0.000 2.459 307 A HA 0.391 4.711 4.320 -0.000 0.000 0.296 307 A C -1.927 175.832 177.584 0.293 0.000 1.039 307 A CA -0.800 51.292 52.037 0.093 0.000 0.698 307 A CB 0.934 19.925 19.000 -0.015 0.000 1.261 307 A HN 0.639 nan 8.150 nan 0.000 0.405 308 Y N 1.251 121.869 120.300 0.530 0.000 2.486 308 Y HA 0.279 4.829 4.550 -0.000 0.000 0.348 308 Y C 0.915 177.029 175.900 0.357 0.000 1.000 308 Y CA 0.207 58.567 58.100 0.433 0.000 1.253 308 Y CB 0.711 39.406 38.460 0.391 0.000 1.140 308 Y HN 0.724 nan 8.280 nan 0.000 0.526 309 E N 3.044 123.414 120.200 0.283 0.000 2.003 309 E HA 0.272 4.622 4.350 -0.000 0.000 0.279 309 E C 0.794 177.180 176.600 -0.357 0.000 1.132 309 E CA -0.096 56.141 56.400 -0.272 0.000 0.888 309 E CB 0.603 30.117 29.700 -0.310 0.000 1.056 309 E HN 0.916 nan 8.360 nan 0.000 0.399 310 A N 4.421 126.959 122.820 -0.471 0.000 1.917 310 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 310 A C 2.020 179.229 177.584 -0.626 0.000 1.182 310 A CA 1.904 53.497 52.037 -0.740 0.000 0.633 310 A CB -0.403 18.352 19.000 -0.410 0.000 0.819 310 A HN 0.682 nan 8.150 nan 0.000 0.448 311 A N -1.585 120.964 122.820 -0.451 0.000 2.252 311 A HA 0.197 4.517 4.320 -0.000 0.000 0.207 311 A C 0.844 178.284 177.584 -0.241 0.000 1.194 311 A CA 1.262 53.112 52.037 -0.311 0.000 0.809 311 A CB -0.256 18.586 19.000 -0.263 0.000 0.814 311 A HN 0.374 nan 8.150 nan 0.000 0.482 312 D N -0.847 119.399 120.400 -0.257 0.000 2.997 312 D HA 0.119 4.759 4.640 -0.000 0.000 0.362 312 D C 0.182 176.406 176.300 -0.127 0.000 1.298 312 D CA -0.334 53.578 54.000 -0.147 0.000 0.756 312 D CB -0.731 40.017 40.800 -0.086 0.000 1.216 312 D HN 0.093 nan 8.370 nan 0.000 0.496 313 N N 1.451 120.036 118.700 -0.193 0.000 2.708 313 N HA -0.319 4.421 4.740 -0.000 0.000 0.249 313 N C -0.648 174.912 175.510 0.082 0.000 1.097 313 N CA 1.192 54.193 53.050 -0.081 0.000 0.710 313 N CB -1.716 36.781 38.487 0.016 0.000 1.032 313 N HN 0.471 nan 8.380 nan 0.000 0.551 314 Y N -4.900 115.418 120.300 0.030 0.000 4.490 314 Y HA -0.300 4.250 4.550 -0.000 0.000 0.233 314 Y C 0.583 176.612 175.900 0.216 0.000 1.101 314 Y CA 0.597 58.762 58.100 0.108 0.000 2.010 314 Y CB -1.811 36.672 38.460 0.037 0.000 1.622 314 Y HN 0.339 nan 8.280 nan 0.000 0.675 315 L N 3.496 124.850 121.223 0.218 0.000 2.500 315 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 315 L C 0.793 177.812 176.870 0.249 0.000 1.149 315 L CA -0.480 54.484 54.840 0.207 0.000 0.897 315 L CB 0.455 42.578 42.059 0.107 0.000 1.178 315 L HN 0.219 nan 8.230 nan 0.000 0.473 316 Q N 4.706 124.661 119.800 0.258 0.000 2.283 316 Q HA 0.076 4.416 4.340 -0.000 0.000 0.301 316 Q C -1.066 175.002 176.000 0.112 0.000 1.063 316 Q CA 0.533 56.389 55.803 0.088 0.000 0.952 316 Q CB 0.314 28.987 28.738 -0.109 0.000 1.166 316 Q HN 0.466 nan 8.270 nan 0.000 0.381 317 K N 2.488 122.981 120.400 0.154 0.000 2.318 317 K HA 0.403 4.723 4.320 -0.000 0.000 0.249 317 K C -0.350 176.293 176.600 0.071 0.000 0.942 317 K CA -1.307 55.067 56.287 0.145 0.000 0.808 317 K CB 1.823 34.489 32.500 0.277 0.000 1.189 317 K HN 0.632 nan 8.250 nan 0.000 0.428 318 L N 2.107 123.353 121.223 0.039 0.000 2.455 318 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 318 L C -0.610 176.290 176.870 0.050 0.000 1.174 318 L CA 0.958 55.800 54.840 0.004 0.000 0.869 318 L CB 0.168 42.195 42.059 -0.053 0.000 1.130 318 L HN 0.298 nan 8.230 nan 0.000 0.474 319 K N 6.995 127.312 120.400 -0.137 0.000 2.471 319 K HA 0.504 4.824 4.320 -0.000 0.000 0.252 319 K C -1.220 175.063 176.600 -0.529 0.000 0.938 319 K CA -0.316 55.788 56.287 -0.306 0.000 0.796 319 K CB 1.987 34.309 32.500 -0.297 0.000 1.161 319 K HN 0.603 nan 8.250 nan 0.000 0.425 320 I N 4.452 124.402 120.570 -1.032 0.000 2.389 320 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 320 I C -0.234 175.643 176.117 -0.401 0.000 0.999 320 I CA -0.795 60.125 61.300 -0.633 0.000 1.129 320 I CB 1.146 38.771 38.000 -0.624 0.000 1.288 320 I HN 0.218 nan 8.210 nan 0.000 0.444 321 L N 5.199 126.295 121.223 -0.211 0.000 2.333 321 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 321 L C -0.155 176.647 176.870 -0.114 0.000 1.010 321 L CA -1.057 53.698 54.840 -0.141 0.000 0.818 321 L CB 1.602 43.554 42.059 -0.178 0.000 1.306 321 L HN 0.528 nan 8.230 nan 0.000 0.430 322 N N 2.182 120.792 118.700 -0.150 0.000 2.468 322 N HA 0.143 4.883 4.740 -0.000 0.000 0.265 322 N C -0.675 174.495 175.510 -0.567 0.000 1.199 322 N CA -0.224 52.590 53.050 -0.393 0.000 0.928 322 N CB 1.440 39.718 38.487 -0.348 0.000 1.059 322 N HN 0.257 nan 8.380 nan 0.000 0.467 323 L N 4.140 124.968 121.223 -0.659 0.000 2.262 323 L HA 0.297 4.637 4.340 -0.000 0.000 0.288 323 L C -0.368 176.044 176.870 -0.764 0.000 1.035 323 L CA -0.435 54.029 54.840 -0.626 0.000 0.820 323 L CB 0.119 41.885 42.059 -0.488 0.000 1.204 323 L HN 0.531 nan 8.230 nan 0.000 0.424 324 H N 2.659 121.424 119.070 -0.509 0.000 2.570 324 H HA 0.652 5.208 4.556 -0.000 0.000 0.342 324 H C -1.381 173.478 175.328 -0.782 0.000 1.245 324 H CA 0.019 55.827 56.048 -0.400 0.000 1.318 324 H CB 1.073 30.716 29.762 -0.199 0.000 1.694 324 H HN 0.551 nan 8.280 nan 0.000 0.592 325 W N 0.760 122.096 121.300 0.060 0.000 2.998 325 W HA 0.231 4.891 4.660 0.000 0.000 0.335 325 W C -0.925 175.607 176.519 0.022 0.000 1.110 325 W CA -0.869 56.474 57.345 -0.002 0.000 1.230 325 W CB 0.935 30.357 29.460 -0.065 0.000 1.405 325 W HN 0.635 nan 8.180 nan 0.000 0.493 326 D N -0.137 120.400 120.400 0.228 0.000 2.451 326 D HA 0.412 5.052 4.640 -0.000 0.000 0.259 326 D C 1.401 177.793 176.300 0.154 0.000 1.201 326 D CA -0.475 53.619 54.000 0.157 0.000 1.028 326 D CB 0.421 41.299 40.800 0.130 0.000 1.095 326 D HN 0.479 nan 8.370 nan 0.000 0.539 327 G N -1.358 107.508 108.800 0.110 0.000 2.679 327 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.212 327 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.212 327 G C 0.984 175.937 174.900 0.089 0.000 1.137 327 G CA 0.081 45.232 45.100 0.085 0.000 0.787 327 G HN 0.559 nan 8.290 nan 0.000 0.534 328 E N -0.781 119.501 120.200 0.136 0.000 2.474 328 E HA 0.302 4.652 4.350 -0.000 0.000 0.194 328 E C 1.487 178.112 176.600 0.042 0.000 1.041 328 E CA 0.261 56.756 56.400 0.159 0.000 0.874 328 E CB 0.275 30.153 29.700 0.297 0.000 0.914 328 E HN 0.308 nan 8.360 nan 0.000 0.498 329 G N 0.937 109.758 108.800 0.036 0.000 2.203 329 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.231 329 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.231 329 G C -0.806 173.998 174.900 -0.160 0.000 1.058 329 G CA -0.301 44.740 45.100 -0.098 0.000 0.781 329 G HN 0.125 nan 8.290 nan 0.000 0.496 330 W N 0.124 121.536 121.300 0.187 0.000 2.819 330 W HA 0.593 5.253 4.660 0.000 0.000 0.337 330 W C -2.001 174.504 176.519 -0.024 0.000 1.077 330 W CA -2.541 54.874 57.345 0.117 0.000 1.226 330 W CB 2.048 31.521 29.460 0.022 0.000 1.419 330 W HN 0.017 nan 8.180 nan 0.000 0.502 331 P HA 0.139 nan 4.420 nan 0.000 0.274 331 P C -0.921 176.194 177.300 -0.308 0.000 1.231 331 P CA 0.056 62.748 63.100 -0.680 0.000 0.790 331 P CB 1.189 32.355 31.700 -0.891 0.000 0.951 332 Q N 0.390 119.979 119.800 -0.352 0.000 2.379 332 Q HA 0.601 4.941 4.340 -0.000 0.000 0.278 332 Q C -0.778 175.133 176.000 -0.149 0.000 1.068 332 Q CA -0.892 54.810 55.803 -0.168 0.000 0.816 332 Q CB 2.747 31.434 28.738 -0.085 0.000 1.387 332 Q HN 0.395 nan 8.270 nan 0.000 0.413 333 V N -2.108 117.748 119.914 -0.097 0.000 3.049 333 V HA 0.584 4.704 4.120 -0.000 0.000 0.309 333 V C -0.879 175.194 176.094 -0.035 0.000 1.148 333 V CA -1.048 61.213 62.300 -0.064 0.000 0.990 333 V CB 2.418 34.161 31.823 -0.134 0.000 1.039 333 V HN 0.638 nan 8.190 nan 0.000 0.430 334 D N 2.035 122.432 120.400 -0.006 0.000 2.347 334 D HA 0.214 4.854 4.640 -0.000 0.000 0.235 334 D C 1.104 177.386 176.300 -0.031 0.000 1.149 334 D CA 0.228 54.221 54.000 -0.013 0.000 0.850 334 D CB 1.825 42.632 40.800 0.012 0.000 1.061 334 D HN 0.946 nan 8.370 nan 0.000 0.487 335 E N 3.047 123.229 120.200 -0.030 0.000 2.338 335 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 335 E C 0.856 177.445 176.600 -0.018 0.000 1.007 335 E CA 0.818 57.197 56.400 -0.035 0.000 0.849 335 E CB 0.109 29.800 29.700 -0.015 0.000 0.774 335 E HN 0.316 nan 8.360 nan 0.000 0.506 336 K N 0.728 121.131 120.400 0.004 0.000 2.283 336 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 336 K C 1.721 178.332 176.600 0.019 0.000 1.048 336 K CA 1.254 57.558 56.287 0.028 0.000 0.948 336 K CB 0.063 32.582 32.500 0.032 0.000 0.742 336 K HN 0.253 nan 8.250 nan 0.000 0.458 337 E N 0.667 120.862 120.200 -0.008 0.000 2.338 337 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 337 E C 1.559 178.124 176.600 -0.057 0.000 1.007 337 E CA 0.411 56.809 56.400 -0.004 0.000 0.849 337 E CB -0.019 29.677 29.700 -0.007 0.000 0.774 337 E HN 0.290 nan 8.360 nan 0.000 0.506 338 L N 1.009 122.132 121.223 -0.166 0.000 2.187 338 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 338 L C 1.736 178.419 176.870 -0.312 0.000 1.100 338 L CA 0.937 55.513 54.840 -0.441 0.000 0.765 338 L CB -0.253 41.392 42.059 -0.690 0.000 0.904 338 L HN 0.122 nan 8.230 nan 0.000 0.437 339 D N -1.040 119.383 120.400 0.038 0.000 2.201 339 D HA -0.089 4.551 4.640 -0.000 0.000 0.209 339 D C 2.357 178.740 176.300 0.139 0.000 0.961 339 D CA 1.532 55.667 54.000 0.225 0.000 0.861 339 D CB 0.075 41.019 40.800 0.239 0.000 0.997 339 D HN 0.301 nan 8.370 nan 0.000 0.486 340 S N -0.062 115.694 115.700 0.093 0.000 2.406 340 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 340 S C 0.970 175.616 174.600 0.077 0.000 1.020 340 S CA -0.016 58.230 58.200 0.076 0.000 0.965 340 S CB -0.697 62.544 63.200 0.069 0.000 0.798 340 S HN 0.238 nan 8.310 nan 0.000 0.488 341 Y N 2.362 122.655 120.300 -0.012 0.000 2.531 341 Y HA 0.528 5.078 4.550 -0.000 0.000 0.347 341 Y C -0.554 175.347 175.900 0.002 0.000 1.024 341 Y CA -0.767 57.325 58.100 -0.015 0.000 1.306 341 Y CB 0.049 38.483 38.460 -0.043 0.000 1.149 341 Y HN 0.191 nan 8.280 nan 0.000 0.527 342 I N 7.127 127.359 120.570 -0.564 0.000 2.466 342 I HA 0.172 4.342 4.170 -0.000 0.000 0.279 342 I C -0.239 175.563 176.117 -0.525 0.000 1.033 342 I CA -0.666 60.414 61.300 -0.367 0.000 1.123 342 I CB 1.027 38.943 38.000 -0.141 0.000 1.237 342 I HN 0.619 nan 8.210 nan 0.000 0.460 343 S N 5.758 121.178 115.700 -0.468 0.000 2.593 343 S HA 0.399 4.869 4.470 -0.000 0.000 0.269 343 S C -0.255 174.314 174.600 -0.052 0.000 1.334 343 S CA -0.671 57.415 58.200 -0.190 0.000 1.015 343 S CB 1.402 64.671 63.200 0.114 0.000 0.912 343 S HN 0.494 nan 8.310 nan 0.000 0.541 344 Q N 1.095 120.906 119.800 0.019 0.000 2.330 344 Q HA 0.384 4.724 4.340 -0.000 0.000 0.269 344 Q C -0.894 175.154 176.000 0.079 0.000 1.022 344 Q CA -0.574 55.242 55.803 0.021 0.000 0.796 344 Q CB 2.130 30.859 28.738 -0.015 0.000 1.271 344 Q HN 0.791 nan 8.270 nan 0.000 0.450 345 R N 3.137 123.673 120.500 0.060 0.000 2.204 345 R HA 0.399 4.739 4.340 -0.000 0.000 0.341 345 R C -0.717 175.629 176.300 0.077 0.000 1.035 345 R CA 0.043 56.191 56.100 0.080 0.000 0.887 345 R CB -0.169 30.160 30.300 0.048 0.000 1.114 345 R HN 0.566 nan 8.270 nan 0.000 0.473 346 L N 0.000 121.279 121.223 0.093 0.000 2.949 346 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 346 L CA 0.000 54.880 54.840 0.066 0.000 0.813 346 L CB 0.000 42.086 42.059 0.046 0.000 0.961 346 L HN 0.000 nan 8.230 nan 0.000 0.502