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 1zhb_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRW 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 0.000 176.916 177.300 -0.641 0.000 1.155 2 P CA 0.000 62.901 63.100 -0.332 0.000 0.800 2 P CB 0.000 31.590 31.700 -0.184 0.000 0.726 3 H N -0.381 118.658 119.070 -0.052 0.000 3.017 3 H HA 0.792 5.396 4.556 0.080 0.000 0.346 3 H C -0.702 174.579 175.328 -0.078 0.000 1.286 3 H CA -0.464 55.523 56.048 -0.102 0.000 1.120 3 H CB 2.359 31.983 29.762 -0.231 0.000 1.860 3 H HN 0.594 nan 8.280 nan 0.000 0.542 4 S N 0.812 116.557 115.700 0.075 0.000 2.596 4 S HA 0.680 5.196 4.470 0.078 0.000 0.270 4 S C -0.961 173.658 174.600 0.032 0.000 1.155 4 S CA -0.912 57.312 58.200 0.039 0.000 0.827 4 S CB 2.877 66.083 63.200 0.011 0.000 1.130 4 S HN 0.598 nan 8.310 nan 0.000 0.467 5 M N 1.514 121.158 119.600 0.073 0.000 2.518 5 M HA 0.704 5.231 4.480 0.078 0.000 0.300 5 M C -1.701 174.716 176.300 0.195 0.000 1.175 5 M CA -0.413 54.958 55.300 0.119 0.000 0.890 5 M CB 1.798 34.508 32.600 0.184 0.000 1.710 5 M HN 0.810 nan 8.290 nan 0.000 0.453 6 R N 2.732 123.366 120.500 0.223 0.000 2.651 6 R HA 0.434 4.821 4.340 0.078 0.000 0.278 6 R C -2.194 174.302 176.300 0.326 0.000 1.010 6 R CA -0.579 55.730 56.100 0.348 0.000 0.896 6 R CB 1.836 32.329 30.300 0.321 0.000 1.211 6 R HN 0.725 nan 8.270 nan 0.000 0.456 7 Y N 1.607 122.203 120.300 0.493 0.000 2.328 7 Y HA 0.438 5.037 4.550 0.082 0.000 0.336 7 Y C -0.276 175.979 175.900 0.592 0.000 0.960 7 Y CA -0.610 57.766 58.100 0.460 0.000 1.134 7 Y CB 1.352 40.000 38.460 0.314 0.000 1.166 7 Y HN 0.335 nan 8.280 nan 0.000 0.464 8 F N 2.927 123.086 119.950 0.348 0.000 2.308 8 F HA 0.361 4.933 4.527 0.075 0.000 0.370 8 F C 0.208 176.112 175.800 0.173 0.000 1.100 8 F CA -1.418 56.740 58.000 0.264 0.000 1.108 8 F CB 0.606 39.804 39.000 0.330 0.000 1.293 8 F HN 0.429 nan 8.300 nan 0.000 0.478 9 E N 1.519 121.868 120.200 0.247 0.000 2.204 9 E HA 0.636 5.032 4.350 0.078 0.000 0.276 9 E C -0.590 176.015 176.600 0.008 0.000 0.974 9 E CA -0.620 55.808 56.400 0.047 0.000 0.815 9 E CB 1.810 31.594 29.700 0.140 0.000 1.119 9 E HN 0.342 nan 8.360 nan 0.000 0.393 10 T N 0.905 115.302 114.554 -0.261 0.000 2.933 10 T HA 0.633 5.030 4.350 0.078 0.000 0.305 10 T C -1.301 173.290 174.700 -0.181 0.000 1.092 10 T CA -0.755 61.299 62.100 -0.077 0.000 1.008 10 T CB 1.632 70.492 68.868 -0.014 0.000 1.102 10 T HN 0.502 nan 8.240 nan 0.000 0.469 11 A N 1.983 124.877 122.820 0.122 0.000 2.398 11 A HA 0.866 5.232 4.320 0.078 0.000 0.301 11 A C -0.580 177.134 177.584 0.215 0.000 1.041 11 A CA -0.843 51.310 52.037 0.193 0.000 0.711 11 A CB 1.276 20.517 19.000 0.402 0.000 1.240 11 A HN 1.217 nan 8.150 nan 0.000 0.420 12 V N 1.150 121.154 119.914 0.150 0.000 2.656 12 V HA 0.904 5.071 4.120 0.078 0.000 0.307 12 V C -0.161 176.006 176.094 0.122 0.000 1.051 12 V CA -0.029 62.349 62.300 0.131 0.000 0.893 12 V CB 1.437 33.305 31.823 0.075 0.000 0.999 12 V HN 1.369 nan 8.190 nan 0.000 0.426 13 S N 5.336 121.118 115.700 0.137 0.000 2.608 13 S HA 0.836 5.352 4.470 0.078 0.000 0.291 13 S C -0.378 174.269 174.600 0.079 0.000 1.146 13 S CA -0.993 57.281 58.200 0.123 0.000 1.043 13 S CB 1.696 64.998 63.200 0.169 0.000 1.037 13 S HN 0.963 nan 8.310 nan 0.000 0.520 14 R N 0.376 120.912 120.500 0.059 0.000 2.698 14 R HA 0.483 4.869 4.340 0.078 0.000 0.275 14 R C -3.210 173.108 176.300 0.030 0.000 1.001 14 R CA -2.223 53.892 56.100 0.025 0.000 0.896 14 R CB 1.582 31.890 30.300 0.012 0.000 1.218 14 R HN 0.418 nan 8.270 nan 0.000 0.462 15 P HA -0.017 nan 4.420 nan 0.000 0.262 15 P C 0.735 178.045 177.300 0.018 0.000 1.182 15 P CA 1.143 64.254 63.100 0.019 0.000 0.761 15 P CB 0.579 32.281 31.700 0.003 0.000 0.795 16 G N 1.539 110.352 108.800 0.022 0.000 2.498 16 G HA2 -0.295 3.712 3.960 0.078 0.000 0.229 16 G HA3 -0.295 3.712 3.960 0.078 0.000 0.229 16 G C 0.186 175.097 174.900 0.018 0.000 1.156 16 G CA 0.153 45.263 45.100 0.016 0.000 0.680 16 G HN 0.604 nan 8.290 nan 0.000 0.512 17 L N 1.225 122.460 121.223 0.020 0.000 2.356 17 L HA 0.541 4.927 4.340 0.078 0.000 0.241 17 L C 1.690 178.575 176.870 0.025 0.000 1.242 17 L CA 1.918 56.770 54.840 0.021 0.000 0.820 17 L CB 0.459 42.533 42.059 0.024 0.000 1.124 17 L HN 0.558 nan 8.230 nan 0.000 0.584 18 E N -0.705 119.510 120.200 0.025 0.000 2.329 18 E HA 0.170 4.567 4.350 0.078 0.000 0.189 18 E C -0.517 176.102 176.600 0.031 0.000 0.997 18 E CA 0.324 56.737 56.400 0.023 0.000 1.062 18 E CB 0.260 29.971 29.700 0.018 0.000 1.260 18 E HN 0.549 nan 8.360 nan 0.000 0.490 19 E N 1.157 121.379 120.200 0.037 0.000 2.212 19 E HA 0.406 4.803 4.350 0.078 0.000 0.268 19 E C -2.352 174.288 176.600 0.067 0.000 0.902 19 E CA -2.540 53.889 56.400 0.050 0.000 0.779 19 E CB 1.032 30.760 29.700 0.048 0.000 1.172 19 E HN 0.132 nan 8.360 nan 0.000 0.409 20 P HA 0.058 nan 4.420 nan 0.000 0.268 20 P C -0.230 177.142 177.300 0.120 0.000 1.208 20 P CA 0.007 63.176 63.100 0.114 0.000 0.777 20 P CB 0.605 32.398 31.700 0.155 0.000 0.875 21 R N 2.083 122.650 120.500 0.110 0.000 2.254 21 R HA 0.294 4.681 4.340 0.078 0.000 0.318 21 R C -1.233 175.151 176.300 0.140 0.000 1.031 21 R CA -0.535 55.627 56.100 0.103 0.000 0.905 21 R CB 0.156 30.487 30.300 0.052 0.000 1.050 21 R HN 0.507 nan 8.270 nan 0.000 0.456 22 Y N 5.475 125.794 120.300 0.031 0.000 2.328 22 Y HA 0.453 5.049 4.550 0.076 0.000 0.336 22 Y C -1.361 174.558 175.900 0.031 0.000 0.960 22 Y CA -0.892 57.202 58.100 -0.009 0.000 1.134 22 Y CB 0.858 39.311 38.460 -0.011 0.000 1.166 22 Y HN 0.495 nan 8.280 nan 0.000 0.464 23 I N 4.909 125.121 120.570 -0.596 0.000 2.465 23 I HA 0.418 4.635 4.170 0.078 0.000 0.291 23 I C -0.540 175.205 176.117 -0.621 0.000 1.014 23 I CA -0.291 60.759 61.300 -0.417 0.000 1.093 23 I CB 2.137 40.024 38.000 -0.188 0.000 1.267 23 I HN 0.571 nan 8.210 nan 0.000 0.431 24 S N 4.942 120.429 115.700 -0.355 0.000 2.513 24 S HA 0.880 5.397 4.470 0.078 0.000 0.299 24 S C -1.126 173.512 174.600 0.063 0.000 1.087 24 S CA -0.461 57.670 58.200 -0.115 0.000 1.012 24 S CB 1.210 64.441 63.200 0.052 0.000 1.044 24 S HN 0.315 nan 8.310 nan 0.000 0.485 25 V N 3.284 123.276 119.914 0.131 0.000 2.638 25 V HA 0.730 4.897 4.120 0.078 0.000 0.306 25 V C 0.611 176.593 176.094 -0.188 0.000 1.052 25 V CA -0.627 61.632 62.300 -0.069 0.000 0.885 25 V CB 1.695 33.407 31.823 -0.184 0.000 0.999 25 V HN 0.991 nan 8.190 nan 0.000 0.424 26 G N 2.724 111.245 108.800 -0.465 0.000 2.388 26 G HA2 0.682 4.689 3.960 0.078 0.000 0.330 26 G HA3 0.682 4.689 3.960 0.078 0.000 0.330 26 G C -1.696 172.989 174.900 -0.358 0.000 1.142 26 G CA -0.333 44.352 45.100 -0.691 0.000 0.908 26 G HN 0.496 nan 8.290 nan 0.000 0.473 27 Y N 0.346 120.711 120.300 0.109 0.000 2.425 27 Y HA 0.520 5.118 4.550 0.079 0.000 0.344 27 Y C -0.083 175.784 175.900 -0.054 0.000 0.969 27 Y CA -0.876 57.286 58.100 0.103 0.000 1.052 27 Y CB 2.793 41.183 38.460 -0.117 0.000 1.215 27 Y HN 0.367 nan 8.280 nan 0.000 0.451 28 V N 2.589 122.494 119.914 -0.014 0.000 2.555 28 V HA 0.240 4.406 4.120 0.078 0.000 0.302 28 V C -0.611 175.497 176.094 0.023 0.000 1.038 28 V CA -1.183 61.032 62.300 -0.141 0.000 0.887 28 V CB 1.593 33.197 31.823 -0.365 0.000 0.991 28 V HN 0.867 nan 8.190 nan 0.000 0.434 29 D N 4.376 124.790 120.400 0.024 0.000 2.706 29 D HA -0.219 4.468 4.640 0.078 0.000 0.230 29 D C 0.965 177.320 176.300 0.091 0.000 1.184 29 D CA 1.208 55.250 54.000 0.070 0.000 0.628 29 D CB -0.854 40.015 40.800 0.114 0.000 1.019 29 D HN 0.842 nan 8.370 nan 0.000 0.415 30 N N -1.752 116.982 118.700 0.057 0.000 2.778 30 N HA -0.243 4.543 4.740 0.078 0.000 0.249 30 N C 0.107 175.726 175.510 0.182 0.000 1.069 30 N CA 1.303 54.363 53.050 0.016 0.000 0.831 30 N CB -0.463 37.997 38.487 -0.046 0.000 1.142 30 N HN 0.516 nan 8.380 nan 0.000 0.573 31 K N 1.342 121.918 120.400 0.294 0.000 2.221 31 K HA 0.252 4.618 4.320 0.078 0.000 0.258 31 K C -0.093 176.743 176.600 0.393 0.000 0.944 31 K CA -0.413 56.087 56.287 0.355 0.000 0.823 31 K CB 1.632 34.311 32.500 0.298 0.000 1.113 31 K HN 0.075 nan 8.250 nan 0.000 0.431 32 E N 2.590 122.981 120.200 0.319 0.000 2.465 32 E HA -0.079 4.318 4.350 0.078 0.000 0.260 32 E C -0.113 176.570 176.600 0.139 0.000 0.980 32 E CA 0.316 56.733 56.400 0.028 0.000 0.927 32 E CB 0.325 29.991 29.700 -0.056 0.000 0.934 32 E HN 0.514 nan 8.360 nan 0.000 0.459 33 F N 3.806 123.635 119.950 -0.201 0.000 2.876 33 F HA 0.248 4.817 4.527 0.070 0.000 0.344 33 F C -0.743 174.921 175.800 -0.227 0.000 1.029 33 F CA -0.165 57.696 58.000 -0.232 0.000 1.154 33 F CB 0.193 39.066 39.000 -0.211 0.000 1.040 33 F HN 0.156 nan 8.300 nan 0.000 0.576 34 V N -0.508 118.929 119.914 -0.796 0.000 3.188 34 V HA 0.744 4.911 4.120 0.078 0.000 0.305 34 V C -1.087 174.919 176.094 -0.146 0.000 1.232 34 V CA -1.184 60.858 62.300 -0.429 0.000 1.043 34 V CB 1.948 33.489 31.823 -0.470 0.000 1.068 34 V HN 0.438 nan 8.190 nan 0.000 0.439 35 R N 1.276 121.834 120.500 0.096 0.000 2.566 35 R HA 0.683 5.070 4.340 0.078 0.000 0.271 35 R C -2.543 173.747 176.300 -0.016 0.000 1.071 35 R CA -0.500 55.626 56.100 0.044 0.000 0.915 35 R CB 2.346 32.599 30.300 -0.077 0.000 1.228 35 R HN 0.897 nan 8.270 nan 0.000 0.449 36 F N 2.979 122.688 119.950 -0.402 0.000 2.551 36 F HA 0.527 5.104 4.527 0.082 0.000 0.316 36 F C -1.380 174.249 175.800 -0.285 0.000 1.089 36 F CA -0.540 57.155 58.000 -0.508 0.000 0.915 36 F CB 1.985 40.368 39.000 -1.028 0.000 1.186 36 F HN 0.443 nan 8.300 nan 0.000 0.456 37 D N 2.700 122.644 120.400 -0.761 0.000 2.616 37 D HA 0.103 4.790 4.640 0.078 0.000 0.238 37 D C 0.359 176.322 176.300 -0.561 0.000 1.354 37 D CA 0.135 53.875 54.000 -0.434 0.000 0.970 37 D CB 2.143 42.776 40.800 -0.279 0.000 1.369 37 D HN 0.600 nan 8.370 nan 0.000 0.585 38 S N 2.802 118.366 115.700 -0.226 0.000 2.442 38 S HA -0.179 4.337 4.470 0.078 0.000 0.236 38 S C 1.058 175.596 174.600 -0.102 0.000 1.007 38 S CA 1.223 59.371 58.200 -0.086 0.000 0.965 38 S CB 0.067 63.360 63.200 0.156 0.000 0.773 38 S HN 0.373 nan 8.310 nan 0.000 0.504 39 D N 2.110 122.446 120.400 -0.106 0.000 2.264 39 D HA 0.285 4.971 4.640 0.078 0.000 0.208 39 D C 1.101 177.334 176.300 -0.111 0.000 0.966 39 D CA 0.915 54.864 54.000 -0.084 0.000 0.864 39 D CB -0.482 40.278 40.800 -0.066 0.000 0.933 39 D HN 0.665 nan 8.370 nan 0.000 0.499 40 A N 0.566 123.282 122.820 -0.174 0.000 2.492 40 A HA -0.003 4.364 4.320 0.078 0.000 0.236 40 A C 1.532 179.039 177.584 -0.128 0.000 1.078 40 A CA 0.104 52.041 52.037 -0.167 0.000 0.773 40 A CB 0.204 19.063 19.000 -0.235 0.000 1.023 40 A HN 0.178 nan 8.150 nan 0.000 0.504 41 E N 0.375 120.514 120.200 -0.102 0.000 2.047 41 E HA -0.192 4.204 4.350 0.078 0.000 0.191 41 E C 0.566 177.125 176.600 -0.069 0.000 0.987 41 E CA 1.543 57.899 56.400 -0.073 0.000 0.799 41 E CB -0.019 29.645 29.700 -0.060 0.000 0.752 41 E HN 0.725 nan 8.360 nan 0.000 0.449 42 N N 0.692 119.341 118.700 -0.085 0.000 2.851 42 N HA 0.233 5.020 4.740 0.078 0.000 0.248 42 N C -2.767 172.681 175.510 -0.104 0.000 1.221 42 N CA -2.015 50.995 53.050 -0.067 0.000 0.847 42 N CB 1.210 39.668 38.487 -0.048 0.000 1.150 42 N HN -0.099 nan 8.380 nan 0.000 0.507 43 P HA 0.049 nan 4.420 nan 0.000 0.260 43 P C -0.699 176.487 177.300 -0.190 0.000 1.185 43 P CA 0.482 63.388 63.100 -0.322 0.000 0.763 43 P CB 0.467 32.008 31.700 -0.265 0.000 0.776 44 R N 2.006 122.324 120.500 -0.303 0.000 2.710 44 R HA 0.333 4.720 4.340 0.078 0.000 0.270 44 R C -1.031 175.354 176.300 0.142 0.000 1.021 44 R CA -0.898 55.251 56.100 0.083 0.000 0.889 44 R CB 1.219 31.540 30.300 0.036 0.000 1.243 44 R HN 0.275 nan 8.270 nan 0.000 0.464 45 Y N 1.704 122.241 120.300 0.394 0.000 2.436 45 Y HA 0.079 4.681 4.550 0.086 0.000 0.336 45 Y C 0.393 176.333 175.900 0.067 0.000 1.049 45 Y CA 0.595 58.888 58.100 0.322 0.000 1.294 45 Y CB 0.687 39.396 38.460 0.415 0.000 1.179 45 Y HN 0.156 nan 8.280 nan 0.000 0.520 46 E N 6.127 126.373 120.200 0.077 0.000 2.202 46 E HA 0.351 4.748 4.350 0.078 0.000 0.272 46 E C -2.586 173.872 176.600 -0.238 0.000 0.951 46 E CA -2.368 53.891 56.400 -0.235 0.000 0.813 46 E CB 1.190 30.774 29.700 -0.193 0.000 1.151 46 E HN 0.333 nan 8.360 nan 0.000 0.398 47 P HA 0.159 nan 4.420 nan 0.000 0.269 47 P C 0.302 177.489 177.300 -0.189 0.000 1.209 47 P CA -0.015 62.947 63.100 -0.231 0.000 0.776 47 P CB 0.743 32.288 31.700 -0.258 0.000 0.876 48 R N 0.644 121.034 120.500 -0.184 0.000 2.541 48 R HA 0.497 4.883 4.340 0.078 0.000 0.332 48 R C -0.145 176.079 176.300 -0.126 0.000 0.951 48 R CA -0.070 55.942 56.100 -0.147 0.000 1.136 48 R CB 1.070 31.285 30.300 -0.143 0.000 1.449 48 R HN 0.514 nan 8.270 nan 0.000 0.531 49 A N 0.807 123.498 122.820 -0.215 0.000 2.515 49 A HA 0.601 4.967 4.320 0.078 0.000 0.296 49 A C -2.281 175.170 177.584 -0.222 0.000 1.094 49 A CA -1.222 50.701 52.037 -0.189 0.000 0.718 49 A CB 1.691 20.544 19.000 -0.245 0.000 1.307 49 A HN -0.197 nan 8.150 nan 0.000 0.408 50 P HA -0.112 nan 4.420 nan 0.000 0.217 50 P C 1.463 178.775 177.300 0.019 0.000 1.150 50 P CA 1.491 64.590 63.100 -0.002 0.000 0.832 50 P CB -0.138 31.605 31.700 0.073 0.000 0.787 51 W N -1.526 119.807 121.300 0.055 0.000 2.421 51 W HA -0.018 4.685 4.660 0.072 0.000 0.270 51 W C 0.967 177.537 176.519 0.084 0.000 1.233 51 W CA 0.572 57.954 57.345 0.061 0.000 1.226 51 W CB -1.550 27.939 29.460 0.049 0.000 1.121 51 W HN -0.095 nan 8.180 nan 0.000 0.579 52 M N 1.417 120.703 119.600 -0.524 0.000 2.562 52 M HA -0.041 4.485 4.480 0.078 0.000 0.257 52 M C 1.461 177.777 176.300 0.026 0.000 1.099 52 M CA 1.036 56.116 55.300 -0.367 0.000 1.099 52 M CB -0.918 31.373 32.600 -0.515 0.000 1.427 52 M HN 0.114 nan 8.290 nan 0.000 0.489 53 E N -0.077 120.146 120.200 0.037 0.000 2.338 53 E HA -0.174 4.223 4.350 0.078 0.000 0.197 53 E C 1.840 178.525 176.600 0.142 0.000 1.007 53 E CA 0.526 56.991 56.400 0.109 0.000 0.849 53 E CB -0.002 29.721 29.700 0.039 0.000 0.774 53 E HN 0.540 nan 8.360 nan 0.000 0.506 54 Q N 0.602 120.477 119.800 0.126 0.000 2.197 54 Q HA -0.137 4.249 4.340 0.078 0.000 0.207 54 Q C 0.203 176.267 176.000 0.106 0.000 0.984 54 Q CA 0.768 56.643 55.803 0.120 0.000 0.869 54 Q CB 0.123 28.944 28.738 0.137 0.000 0.906 54 Q HN 0.213 nan 8.270 nan 0.000 0.426 55 E N 0.564 120.807 120.200 0.071 0.000 2.376 55 E HA 0.103 4.499 4.350 0.078 0.000 0.266 55 E C 0.043 176.728 176.600 0.141 0.000 1.009 55 E CA 0.134 56.484 56.400 -0.082 0.000 0.902 55 E CB 0.858 30.167 29.700 -0.651 0.000 0.972 55 E HN 0.231 nan 8.360 nan 0.000 0.439 56 G N 3.241 112.104 108.800 0.105 0.000 2.621 56 G HA2 0.174 4.181 3.960 0.078 0.000 0.271 56 G HA3 0.174 4.181 3.960 0.078 0.000 0.271 56 G C -1.602 173.476 174.900 0.298 0.000 1.236 56 G CA -0.952 44.270 45.100 0.204 0.000 0.958 56 G HN 0.282 nan 8.290 nan 0.000 0.512 57 P HA -0.056 nan 4.420 nan 0.000 0.216 57 P C 1.435 178.891 177.300 0.259 0.000 1.150 57 P CA 1.145 64.455 63.100 0.350 0.000 0.837 57 P CB 0.277 32.106 31.700 0.215 0.000 0.786 58 E N -1.910 118.392 120.200 0.170 0.000 2.153 58 E HA -0.223 4.174 4.350 0.078 0.000 0.194 58 E C 1.890 178.530 176.600 0.067 0.000 0.988 58 E CA 0.713 57.181 56.400 0.112 0.000 0.811 58 E CB -0.496 29.264 29.700 0.101 0.000 0.746 58 E HN 0.243 nan 8.360 nan 0.000 0.466 59 Y N -0.769 119.465 120.300 -0.111 0.000 2.163 59 Y HA -0.238 4.361 4.550 0.082 0.000 0.288 59 Y C 1.494 177.173 175.900 -0.368 0.000 1.136 59 Y CA 1.874 59.785 58.100 -0.314 0.000 1.147 59 Y CB -0.374 37.769 38.460 -0.527 0.000 0.987 59 Y HN 0.102 nan 8.280 nan 0.000 0.509 60 W N 0.779 122.200 121.300 0.202 0.000 2.381 60 W HA -0.083 4.643 4.660 0.109 0.000 0.301 60 W C 2.334 178.872 176.519 0.030 0.000 1.205 60 W CA 1.314 58.730 57.345 0.117 0.000 1.285 60 W CB -0.452 29.111 29.460 0.172 0.000 1.133 60 W HN 0.062 nan 8.180 nan 0.000 0.521 61 E N 0.333 120.669 120.200 0.226 0.000 2.038 61 E HA -0.264 4.133 4.350 0.078 0.000 0.195 61 E C 2.201 178.823 176.600 0.036 0.000 1.000 61 E CA 1.507 57.987 56.400 0.133 0.000 0.803 61 E CB -0.328 29.436 29.700 0.107 0.000 0.750 61 E HN 0.196 nan 8.360 nan 0.000 0.448 62 R N 0.722 121.183 120.500 -0.064 0.000 2.066 62 R HA -0.164 4.223 4.340 0.078 0.000 0.232 62 R C 2.059 178.244 176.300 -0.191 0.000 1.131 62 R CA 1.331 57.348 56.100 -0.138 0.000 0.955 62 R CB 0.045 30.222 30.300 -0.204 0.000 0.851 62 R HN 0.076 nan 8.270 nan 0.000 0.432 63 E N 0.009 120.018 120.200 -0.317 0.000 2.085 63 E HA -0.159 4.238 4.350 0.078 0.000 0.194 63 E C 1.973 178.615 176.600 0.071 0.000 0.994 63 E CA 1.828 58.039 56.400 -0.314 0.000 0.801 63 E CB -0.522 28.809 29.700 -0.615 0.000 0.743 63 E HN 0.386 nan 8.360 nan 0.000 0.453 64 T N 1.993 116.665 114.554 0.197 0.000 2.720 64 T HA -0.155 4.242 4.350 0.078 0.000 0.268 64 T C 1.768 176.491 174.700 0.039 0.000 1.037 64 T CA 1.199 63.444 62.100 0.242 0.000 1.144 64 T CB -0.064 68.973 68.868 0.282 0.000 0.864 64 T HN 0.090 nan 8.240 nan 0.000 0.444 65 Q N 0.851 120.653 119.800 0.003 0.000 2.167 65 Q HA 0.021 4.408 4.340 0.078 0.000 0.202 65 Q C 2.408 178.347 176.000 -0.101 0.000 0.970 65 Q CA 0.909 56.686 55.803 -0.044 0.000 0.855 65 Q CB -0.214 28.504 28.738 -0.033 0.000 0.911 65 Q HN 0.473 nan 8.270 nan 0.000 0.438 66 K N 0.674 121.005 120.400 -0.116 0.000 2.063 66 K HA -0.088 4.279 4.320 0.078 0.000 0.208 66 K C 2.031 178.516 176.600 -0.193 0.000 1.048 66 K CA 1.247 57.446 56.287 -0.147 0.000 0.928 66 K CB -0.295 32.098 32.500 -0.179 0.000 0.713 66 K HN 0.161 nan 8.250 nan 0.000 0.442 67 A N 2.084 124.751 122.820 -0.255 0.000 1.877 67 A HA -0.191 4.175 4.320 0.078 0.000 0.216 67 A C 2.110 179.260 177.584 -0.722 0.000 1.186 67 A CA 1.656 53.307 52.037 -0.643 0.000 0.620 67 A CB -0.367 17.735 19.000 -1.497 0.000 0.822 67 A HN 0.261 nan 8.150 nan 0.000 0.443 68 K N -0.765 119.349 120.400 -0.477 0.000 2.063 68 K HA -0.121 4.246 4.320 0.078 0.000 0.208 68 K C 2.125 178.600 176.600 -0.209 0.000 1.048 68 K CA 1.113 57.245 56.287 -0.258 0.000 0.928 68 K CB -0.484 31.965 32.500 -0.084 0.000 0.713 68 K HN 0.484 nan 8.250 nan 0.000 0.442 69 G N 1.358 110.055 108.800 -0.171 0.000 2.446 69 G HA2 -0.271 3.736 3.960 0.078 0.000 0.217 69 G HA3 -0.271 3.736 3.960 0.078 0.000 0.217 69 G C 1.433 176.299 174.900 -0.057 0.000 1.168 69 G CA 0.477 45.523 45.100 -0.090 0.000 0.771 69 G HN 0.194 nan 8.290 nan 0.000 0.551 70 Q N 0.171 119.874 119.800 -0.160 0.000 2.084 70 Q HA -0.105 4.281 4.340 0.078 0.000 0.202 70 Q C 2.337 178.253 176.000 -0.140 0.000 0.978 70 Q CA 1.391 57.163 55.803 -0.051 0.000 0.844 70 Q CB -0.441 28.230 28.738 -0.111 0.000 0.898 70 Q HN 0.735 nan 8.270 nan 0.000 0.426 71 E N 0.352 120.114 120.200 -0.730 0.000 2.049 71 E HA -0.240 4.156 4.350 0.078 0.000 0.198 71 E C 1.927 178.516 176.600 -0.017 0.000 1.007 71 E CA 1.182 57.262 56.400 -0.533 0.000 0.809 71 E CB 0.242 29.703 29.700 -0.397 0.000 0.749 71 E HN 0.210 nan 8.360 nan 0.000 0.450 72 Q N -0.581 119.221 119.800 0.004 0.000 2.170 72 Q HA -0.184 4.203 4.340 0.078 0.000 0.203 72 Q C 1.642 177.731 176.000 0.149 0.000 0.976 72 Q CA 1.335 57.180 55.803 0.069 0.000 0.858 72 Q CB -0.595 28.166 28.738 0.039 0.000 0.907 72 Q HN 0.517 nan 8.270 nan 0.000 0.433 73 W N 0.030 121.360 121.300 0.050 0.000 2.379 73 W HA -0.163 4.548 4.660 0.084 0.000 0.307 73 W C 1.591 178.152 176.519 0.071 0.000 1.200 73 W CA 1.067 58.446 57.345 0.056 0.000 1.297 73 W CB -0.327 29.180 29.460 0.078 0.000 1.140 73 W HN 0.041 nan 8.180 nan 0.000 0.507 74 F N 0.511 120.667 119.950 0.343 0.000 2.146 74 F HA -0.099 4.473 4.527 0.074 0.000 0.298 74 F C 2.620 178.444 175.800 0.039 0.000 1.096 74 F CA 1.918 60.071 58.000 0.253 0.000 1.275 74 F CB -1.068 38.178 39.000 0.410 0.000 1.008 74 F HN -0.264 nan 8.300 nan 0.000 0.480 75 R N -0.004 120.628 120.500 0.220 0.000 2.115 75 R HA -0.203 4.184 4.340 0.078 0.000 0.239 75 R C 2.164 178.436 176.300 -0.047 0.000 1.133 75 R CA 2.086 58.235 56.100 0.082 0.000 0.935 75 R CB -1.010 29.325 30.300 0.059 0.000 0.853 75 R HN 0.159 nan 8.270 nan 0.000 0.433 76 V N 0.141 119.980 119.914 -0.125 0.000 2.358 76 V HA -0.217 3.949 4.120 0.078 0.000 0.246 76 V C 2.271 178.161 176.094 -0.340 0.000 1.047 76 V CA 1.833 64.002 62.300 -0.218 0.000 1.035 76 V CB -0.280 31.398 31.823 -0.241 0.000 0.658 76 V HN 0.331 nan 8.190 nan 0.000 0.452 77 S N 0.084 115.500 115.700 -0.473 0.000 2.348 77 S HA -0.161 4.356 4.470 0.078 0.000 0.221 77 S C 1.942 176.265 174.600 -0.462 0.000 1.033 77 S CA 1.307 59.145 58.200 -0.602 0.000 1.010 77 S CB -0.435 62.234 63.200 -0.886 0.000 0.891 77 S HN 0.317 nan 8.310 nan 0.000 0.442 78 L N 1.786 122.844 121.223 -0.275 0.000 2.051 78 L HA -0.128 4.259 4.340 0.078 0.000 0.214 78 L C 2.414 179.127 176.870 -0.261 0.000 1.076 78 L CA 1.700 56.430 54.840 -0.184 0.000 0.758 78 L CB -1.045 41.017 42.059 0.006 0.000 0.890 78 L HN 0.253 nan 8.230 nan 0.000 0.433 79 R N -0.898 119.456 120.500 -0.244 0.000 2.066 79 R HA -0.139 4.248 4.340 0.078 0.000 0.232 79 R C 1.990 178.068 176.300 -0.371 0.000 1.131 79 R CA 1.359 57.311 56.100 -0.247 0.000 0.955 79 R CB -0.178 30.010 30.300 -0.188 0.000 0.851 79 R HN 0.461 nan 8.270 nan 0.000 0.432 80 N N 0.792 119.198 118.700 -0.490 0.000 2.149 80 N HA -0.164 4.622 4.740 0.078 0.000 0.188 80 N C 1.851 176.670 175.510 -1.151 0.000 1.019 80 N CA 1.121 53.699 53.050 -0.786 0.000 0.857 80 N CB -0.257 37.760 38.487 -0.784 0.000 0.997 80 N HN 0.195 nan 8.380 nan 0.000 0.426 81 L N 0.068 120.764 121.223 -0.878 0.000 2.046 81 L HA -0.128 4.259 4.340 0.078 0.000 0.208 81 L C 2.039 178.695 176.870 -0.357 0.000 1.077 81 L CA 0.457 54.856 54.840 -0.734 0.000 0.747 81 L CB -0.428 40.987 42.059 -1.073 0.000 0.896 81 L HN 0.078 nan 8.230 nan 0.000 0.432 82 L N 0.238 121.264 121.223 -0.328 0.000 2.034 82 L HA -0.238 4.148 4.340 0.078 0.000 0.217 82 L C 2.468 179.263 176.870 -0.125 0.000 1.077 82 L CA 2.305 57.026 54.840 -0.198 0.000 0.769 82 L CB -1.498 40.427 42.059 -0.223 0.000 0.890 82 L HN 0.281 nan 8.230 nan 0.000 0.435 83 G N -2.469 106.190 108.800 -0.235 0.000 2.404 83 G HA2 -0.282 3.724 3.960 0.078 0.000 0.215 83 G HA3 -0.282 3.724 3.960 0.078 0.000 0.215 83 G C 1.387 176.268 174.900 -0.033 0.000 1.174 83 G CA 0.689 45.696 45.100 -0.156 0.000 0.780 83 G HN 0.347 nan 8.290 nan 0.000 0.537 84 Y N -0.216 119.993 120.300 -0.151 0.000 2.224 84 Y HA -0.018 4.578 4.550 0.077 0.000 0.289 84 Y C 2.075 177.790 175.900 -0.308 0.000 1.146 84 Y CA 0.075 58.019 58.100 -0.261 0.000 1.182 84 Y CB -0.837 37.397 38.460 -0.376 0.000 0.983 84 Y HN 0.302 nan 8.280 nan 0.000 0.524 85 Y N -0.179 120.195 120.300 0.123 0.000 2.468 85 Y HA 0.134 4.730 4.550 0.077 0.000 0.268 85 Y C 0.926 176.868 175.900 0.070 0.000 1.177 85 Y CA -0.301 57.867 58.100 0.114 0.000 1.265 85 Y CB -0.406 38.158 38.460 0.172 0.000 1.103 85 Y HN 0.082 nan 8.280 nan 0.000 0.522 86 N N 1.577 120.360 118.700 0.138 0.000 2.727 86 N HA -0.250 4.537 4.740 0.078 0.000 0.249 86 N C -0.908 174.660 175.510 0.097 0.000 1.048 86 N CA 0.568 53.669 53.050 0.085 0.000 0.714 86 N CB -0.989 37.540 38.487 0.070 0.000 0.959 86 N HN 0.487 nan 8.380 nan 0.000 0.544 87 Q N 0.094 119.954 119.800 0.100 0.000 2.243 87 Q HA 0.460 4.846 4.340 0.078 0.000 0.252 87 Q C 0.295 176.323 176.000 0.047 0.000 0.909 87 Q CA -0.411 55.447 55.803 0.091 0.000 0.922 87 Q CB 1.269 30.056 28.738 0.081 0.000 1.215 87 Q HN 0.276 nan 8.270 nan 0.000 0.427 88 S N 0.463 116.200 115.700 0.061 0.000 2.552 88 S HA 0.568 5.084 4.470 0.078 0.000 0.271 88 S C -0.090 174.542 174.600 0.053 0.000 1.168 88 S CA -0.577 57.647 58.200 0.041 0.000 1.026 88 S CB 0.509 63.732 63.200 0.039 0.000 1.120 88 S HN 0.743 nan 8.310 nan 0.000 0.514 89 A N -0.730 122.117 122.820 0.044 0.000 2.272 89 A HA 0.584 4.950 4.320 0.078 0.000 0.275 89 A C 1.172 178.800 177.584 0.072 0.000 1.096 89 A CA 0.121 52.190 52.037 0.055 0.000 0.822 89 A CB -0.790 18.229 19.000 0.031 0.000 1.088 89 A HN 1.740 nan 8.150 nan 0.000 0.495 90 G N -1.456 107.389 108.800 0.075 0.000 2.141 90 G HA2 0.138 4.145 3.960 0.078 0.000 0.242 90 G HA3 0.138 4.145 3.960 0.078 0.000 0.242 90 G C 0.674 175.601 174.900 0.045 0.000 0.982 90 G CA 0.589 45.720 45.100 0.051 0.000 0.662 90 G HN 1.848 nan 8.290 nan 0.000 0.527 91 G N -0.955 107.897 108.800 0.087 0.000 2.820 91 G HA2 0.739 4.745 3.960 0.078 0.000 0.291 91 G HA3 0.739 4.745 3.960 0.078 0.000 0.291 91 G C -0.332 174.464 174.900 -0.174 0.000 1.323 91 G CA 0.290 45.364 45.100 -0.043 0.000 1.055 91 G HN 0.897 nan 8.290 nan 0.000 0.520 92 S N -0.193 115.229 115.700 -0.464 0.000 2.473 92 S HA 0.652 5.168 4.470 0.078 0.000 0.307 92 S C -1.049 173.108 174.600 -0.737 0.000 1.094 92 S CA -0.651 57.317 58.200 -0.387 0.000 1.070 92 S CB 1.175 64.252 63.200 -0.204 0.000 1.019 92 S HN 0.557 nan 8.310 nan 0.000 0.480 93 H N 0.666 119.730 119.070 -0.009 0.000 2.928 93 H HA 0.597 5.200 4.556 0.077 0.000 0.371 93 H C -0.876 174.464 175.328 0.021 0.000 1.186 93 H CA -0.655 55.368 56.048 -0.040 0.000 1.134 93 H CB 2.131 31.937 29.762 0.073 0.000 1.824 93 H HN 0.486 nan 8.280 nan 0.000 0.554 94 T N 2.300 116.906 114.554 0.086 0.000 2.886 94 T HA 0.365 4.762 4.350 0.078 0.000 0.292 94 T C -0.878 173.990 174.700 0.281 0.000 1.012 94 T CA -0.650 61.536 62.100 0.144 0.000 0.982 94 T CB 1.758 70.656 68.868 0.051 0.000 1.018 94 T HN 0.252 nan 8.240 nan 0.000 0.451 95 L N 3.125 124.574 121.223 0.377 0.000 2.409 95 L HA 0.632 5.019 4.340 0.078 0.000 0.272 95 L C -1.032 176.161 176.870 0.540 0.000 0.980 95 L CA -0.141 54.982 54.840 0.472 0.000 0.826 95 L CB 1.829 44.169 42.059 0.468 0.000 1.268 95 L HN 0.674 nan 8.230 nan 0.000 0.407 96 Q N 3.228 123.314 119.800 0.478 0.000 2.451 96 Q HA 0.641 5.027 4.340 0.078 0.000 0.281 96 Q C -1.631 174.613 176.000 0.408 0.000 1.099 96 Q CA -0.743 55.305 55.803 0.408 0.000 0.806 96 Q CB 2.920 31.782 28.738 0.207 0.000 1.419 96 Q HN 0.654 nan 8.270 nan 0.000 0.427 97 Q N 1.583 121.548 119.800 0.274 0.000 2.345 97 Q HA 0.588 4.974 4.340 0.078 0.000 0.275 97 Q C -1.809 174.130 176.000 -0.101 0.000 1.063 97 Q CA -0.413 55.388 55.803 -0.003 0.000 0.819 97 Q CB 1.997 30.813 28.738 0.131 0.000 1.356 97 Q HN 0.629 nan 8.270 nan 0.000 0.418 98 M N 2.352 121.812 119.600 -0.234 0.000 2.326 98 M HA 0.527 5.054 4.480 0.078 0.000 0.306 98 M C -1.252 175.028 176.300 -0.035 0.000 1.054 98 M CA -0.538 54.637 55.300 -0.208 0.000 0.922 98 M CB 2.359 34.705 32.600 -0.424 0.000 1.632 98 M HN 0.760 nan 8.290 nan 0.000 0.436 99 S N 1.121 116.919 115.700 0.162 0.000 2.579 99 S HA 1.044 5.560 4.470 0.078 0.000 0.272 99 S C -0.478 174.355 174.600 0.389 0.000 1.141 99 S CA -0.550 57.797 58.200 0.245 0.000 0.843 99 S CB 2.434 65.752 63.200 0.196 0.000 1.122 99 S HN 1.128 nan 8.310 nan 0.000 0.468 100 G N -0.634 108.411 108.800 0.409 0.000 2.345 100 G HA2 0.468 4.475 3.960 0.078 0.000 0.285 100 G HA3 0.468 4.475 3.960 0.078 0.000 0.285 100 G C -1.086 174.018 174.900 0.340 0.000 1.297 100 G CA -0.076 45.262 45.100 0.397 0.000 0.875 100 G HN 2.007 nan 8.290 nan 0.000 0.506 101 c N -1.223 117.528 118.600 0.251 0.000 3.090 101 c HA 0.879 5.495 4.570 0.078 0.000 0.305 101 c C -1.483 172.712 174.090 0.176 0.000 1.292 101 c CA -1.197 55.264 56.329 0.220 0.000 1.482 101 c CB 1.699 44.261 42.510 0.086 0.000 1.897 101 c HN 0.731 nan 8.230 nan 0.000 0.469 102 D N 1.528 122.049 120.400 0.201 0.000 2.278 102 D HA 0.705 5.391 4.640 0.078 0.000 0.245 102 D C -0.613 175.742 176.300 0.092 0.000 1.052 102 D CA -0.022 54.067 54.000 0.148 0.000 0.834 102 D CB 1.715 42.650 40.800 0.226 0.000 1.194 102 D HN 0.612 nan 8.370 nan 0.000 0.481 103 L N 1.263 122.524 121.223 0.063 0.000 2.334 103 L HA 0.629 5.016 4.340 0.078 0.000 0.276 103 L C 1.215 178.122 176.870 0.062 0.000 1.014 103 L CA -1.070 53.807 54.840 0.063 0.000 0.815 103 L CB 1.873 43.951 42.059 0.032 0.000 1.268 103 L HN 0.310 nan 8.230 nan 0.000 0.428 104 G N 0.246 109.097 108.800 0.084 0.000 2.621 104 G HA2 0.202 4.209 3.960 0.078 0.000 0.271 104 G HA3 0.202 4.209 3.960 0.078 0.000 0.271 104 G C 0.932 175.916 174.900 0.140 0.000 1.236 104 G CA 0.087 45.233 45.100 0.078 0.000 0.958 104 G HN 0.755 nan 8.290 nan 0.000 0.512 105 S N -0.336 115.432 115.700 0.114 0.000 2.447 105 S HA -0.144 4.373 4.470 0.078 0.000 0.233 105 S C 1.532 176.295 174.600 0.271 0.000 1.006 105 S CA 1.410 59.722 58.200 0.186 0.000 0.957 105 S CB -0.144 63.100 63.200 0.074 0.000 0.773 105 S HN 0.730 nan 8.310 nan 0.000 0.507 106 D N -0.632 119.884 120.400 0.194 0.000 2.378 106 D HA -0.150 4.536 4.640 0.078 0.000 0.227 106 D C 0.025 176.519 176.300 0.324 0.000 1.012 106 D CA 0.026 54.123 54.000 0.163 0.000 0.905 106 D CB -0.746 40.111 40.800 0.096 0.000 0.895 106 D HN 0.485 nan 8.370 nan 0.000 0.532 107 W N 0.146 121.484 121.300 0.064 0.000 2.589 107 W HA -0.228 4.479 4.660 0.077 0.000 0.272 107 W C 0.400 177.037 176.519 0.197 0.000 1.060 107 W CA -0.126 57.290 57.345 0.117 0.000 0.533 107 W CB -2.300 27.139 29.460 -0.034 0.000 2.084 107 W HN 0.105 nan 8.180 nan 0.000 1.371 108 R N 0.975 121.651 120.500 0.294 0.000 2.500 108 R HA 0.463 4.850 4.340 0.078 0.000 0.275 108 R C 0.278 176.651 176.300 0.122 0.000 1.051 108 R CA -0.854 55.360 56.100 0.190 0.000 1.088 108 R CB 0.406 30.784 30.300 0.130 0.000 1.063 108 R HN -0.046 nan 8.270 nan 0.000 0.511 109 L N 4.763 126.030 121.223 0.073 0.000 2.562 109 L HA 0.021 4.407 4.340 0.078 0.000 0.271 109 L C 0.115 177.009 176.870 0.040 0.000 1.167 109 L CA 0.475 55.337 54.840 0.038 0.000 0.917 109 L CB 0.614 42.674 42.059 0.003 0.000 1.187 109 L HN 0.760 nan 8.230 nan 0.000 0.482 110 L N 4.696 125.949 121.223 0.050 0.000 2.200 110 L HA 0.356 4.743 4.340 0.078 0.000 0.200 110 L C 0.837 177.722 176.870 0.026 0.000 1.072 110 L CA 0.968 55.834 54.840 0.044 0.000 0.787 110 L CB -0.226 41.869 42.059 0.060 0.000 0.957 110 L HN 0.753 nan 8.230 nan 0.000 0.459 111 R N -1.391 119.137 120.500 0.047 0.000 2.604 111 R HA 0.512 4.899 4.340 0.078 0.000 0.270 111 R C -0.992 175.304 176.300 -0.007 0.000 1.052 111 R CA -0.179 55.902 56.100 -0.032 0.000 0.902 111 R CB 1.604 31.851 30.300 -0.088 0.000 1.233 111 R HN 0.194 nan 8.270 nan 0.000 0.455 112 G N 1.922 110.643 108.800 -0.131 0.000 2.389 112 G HA2 0.559 4.566 3.960 0.078 0.000 0.328 112 G HA3 0.559 4.566 3.960 0.078 0.000 0.328 112 G C -1.564 173.174 174.900 -0.270 0.000 1.133 112 G CA -0.155 44.913 45.100 -0.054 0.000 0.891 112 G HN 0.375 nan 8.290 nan 0.000 0.485 113 Y N 0.591 120.925 120.300 0.057 0.000 2.442 113 Y HA 0.628 5.223 4.550 0.076 0.000 0.344 113 Y C -0.183 175.745 175.900 0.047 0.000 0.976 113 Y CA -1.117 57.013 58.100 0.050 0.000 1.040 113 Y CB 2.733 41.236 38.460 0.072 0.000 1.228 113 Y HN 0.394 nan 8.280 nan 0.000 0.451 114 L N 5.415 126.716 121.223 0.130 0.000 2.727 114 L HA 0.331 4.718 4.340 0.078 0.000 0.255 114 L C -1.840 175.038 176.870 0.013 0.000 0.983 114 L CA -0.190 54.658 54.840 0.014 0.000 0.945 114 L CB 1.251 43.289 42.059 -0.035 0.000 1.242 114 L HN 0.965 nan 8.230 nan 0.000 0.449 115 Q N 2.776 122.518 119.800 -0.097 0.000 2.456 115 Q HA 0.697 5.084 4.340 0.078 0.000 0.284 115 Q C -1.938 173.916 176.000 -0.243 0.000 1.061 115 Q CA -0.868 54.938 55.803 0.005 0.000 0.799 115 Q CB 2.942 31.735 28.738 0.093 0.000 1.445 115 Q HN 0.380 nan 8.270 nan 0.000 0.411 116 F N -0.059 120.033 119.950 0.237 0.000 2.565 116 F HA 0.818 5.390 4.527 0.076 0.000 0.313 116 F C -0.579 175.381 175.800 0.267 0.000 1.091 116 F CA -0.683 57.477 58.000 0.267 0.000 0.915 116 F CB 2.652 41.859 39.000 0.346 0.000 1.208 116 F HN 0.816 nan 8.300 nan 0.000 0.453 117 A N 1.963 125.043 122.820 0.433 0.000 2.414 117 A HA 0.730 5.097 4.320 0.078 0.000 0.306 117 A C -2.389 175.408 177.584 0.354 0.000 1.054 117 A CA -0.629 51.617 52.037 0.349 0.000 0.724 117 A CB 1.261 20.391 19.000 0.217 0.000 1.267 117 A HN 0.660 nan 8.150 nan 0.000 0.418 118 Y N 1.416 121.794 120.300 0.130 0.000 2.364 118 Y HA 0.440 5.037 4.550 0.078 0.000 0.340 118 Y C 0.425 176.331 175.900 0.009 0.000 0.975 118 Y CA -0.861 57.248 58.100 0.016 0.000 1.089 118 Y CB 1.169 39.546 38.460 -0.138 0.000 1.192 118 Y HN 0.915 nan 8.280 nan 0.000 0.454 119 E N 3.440 123.408 120.200 -0.386 0.000 2.539 119 E HA -0.258 4.139 4.350 0.078 0.000 0.253 119 E C 1.099 177.629 176.600 -0.118 0.000 1.145 119 E CA 1.222 57.421 56.400 -0.334 0.000 0.738 119 E CB -1.795 27.616 29.700 -0.482 0.000 1.308 119 E HN 1.281 nan 8.360 nan 0.000 0.409 120 G N -0.272 108.518 108.800 -0.017 0.000 2.166 120 G HA2 -0.394 3.612 3.960 0.078 0.000 0.260 120 G HA3 -0.394 3.612 3.960 0.078 0.000 0.260 120 G C 0.307 175.235 174.900 0.046 0.000 0.986 120 G CA 0.924 46.040 45.100 0.026 0.000 0.683 120 G HN 0.315 nan 8.290 nan 0.000 0.527 121 R N 0.479 121.017 120.500 0.063 0.000 2.532 121 R HA 0.508 4.895 4.340 0.078 0.000 0.295 121 R C -0.491 175.913 176.300 0.173 0.000 0.968 121 R CA -0.800 55.358 56.100 0.096 0.000 0.916 121 R CB 0.665 31.012 30.300 0.079 0.000 1.124 121 R HN 0.115 nan 8.270 nan 0.000 0.463 122 D N 1.966 122.462 120.400 0.161 0.000 2.531 122 D HA -0.104 4.583 4.640 0.078 0.000 0.239 122 D C -0.017 176.447 176.300 0.274 0.000 1.144 122 D CA 0.700 54.821 54.000 0.202 0.000 0.869 122 D CB 0.380 41.267 40.800 0.144 0.000 1.160 122 D HN 0.471 nan 8.370 nan 0.000 0.484 123 Y N 3.103 123.519 120.300 0.192 0.000 2.447 123 Y HA 0.380 4.976 4.550 0.077 0.000 0.286 123 Y C 0.234 176.205 175.900 0.119 0.000 1.153 123 Y CA 0.119 58.324 58.100 0.175 0.000 1.241 123 Y CB 0.645 39.226 38.460 0.202 0.000 1.284 123 Y HN 0.431 nan 8.280 nan 0.000 0.520 124 I N 0.419 121.105 120.570 0.195 0.000 2.841 124 I HA 0.645 4.862 4.170 0.078 0.000 0.298 124 I C -1.879 174.497 176.117 0.432 0.000 1.304 124 I CA -0.907 60.473 61.300 0.134 0.000 1.019 124 I CB 2.032 39.960 38.000 -0.119 0.000 1.282 124 I HN 0.119 nan 8.210 nan 0.000 0.432 125 A N 5.689 128.768 122.820 0.433 0.000 2.549 125 A HA 0.701 5.068 4.320 0.078 0.000 0.297 125 A C -2.016 175.817 177.584 0.414 0.000 1.061 125 A CA -0.530 51.759 52.037 0.420 0.000 0.690 125 A CB 1.676 20.814 19.000 0.231 0.000 1.287 125 A HN 0.621 nan 8.150 nan 0.000 0.402 126 L N 2.039 123.374 121.223 0.186 0.000 2.319 126 L HA 0.323 4.709 4.340 0.078 0.000 0.280 126 L C 0.094 176.856 176.870 -0.181 0.000 1.099 126 L CA -0.205 54.470 54.840 -0.274 0.000 0.828 126 L CB 0.048 41.870 42.059 -0.394 0.000 1.150 126 L HN 0.702 nan 8.230 nan 0.000 0.442 127 N N 3.035 121.606 118.700 -0.216 0.000 2.371 127 N HA -0.064 4.722 4.740 0.078 0.000 0.243 127 N C 0.861 176.267 175.510 -0.174 0.000 1.287 127 N CA 0.081 53.044 53.050 -0.144 0.000 0.911 127 N CB 0.435 38.853 38.487 -0.115 0.000 1.142 127 N HN 0.723 nan 8.380 nan 0.000 0.451 128 E N 0.503 120.613 120.200 -0.149 0.000 2.130 128 E HA -0.251 4.145 4.350 0.078 0.000 0.196 128 E C 0.539 177.057 176.600 -0.136 0.000 0.998 128 E CA 1.668 57.969 56.400 -0.165 0.000 0.806 128 E CB -0.017 29.600 29.700 -0.138 0.000 0.738 128 E HN 0.624 nan 8.360 nan 0.000 0.459 129 D N 0.602 120.933 120.400 -0.115 0.000 2.354 129 D HA -0.221 4.466 4.640 0.078 0.000 0.216 129 D C 1.052 177.286 176.300 -0.111 0.000 0.970 129 D CA 0.897 54.839 54.000 -0.097 0.000 0.905 129 D CB -0.474 40.279 40.800 -0.079 0.000 0.903 129 D HN 0.477 nan 8.370 nan 0.000 0.508 130 L N -1.960 119.171 121.223 -0.155 0.000 4.001 130 L HA -0.308 4.079 4.340 0.078 0.000 0.413 130 L C 0.970 177.736 176.870 -0.173 0.000 1.185 130 L CA 0.961 55.700 54.840 -0.168 0.000 0.963 130 L CB -1.849 40.153 42.059 -0.094 0.000 1.976 130 L HN 0.205 nan 8.230 nan 0.000 0.939 131 K N -1.064 119.216 120.400 -0.200 0.000 2.544 131 K HA 0.171 4.537 4.320 0.078 0.000 0.213 131 K C 0.704 177.189 176.600 -0.193 0.000 1.392 131 K CA 0.924 57.125 56.287 -0.143 0.000 0.980 131 K CB 1.223 33.685 32.500 -0.064 0.000 1.177 131 K HN 0.478 nan 8.250 nan 0.000 0.570 132 T N -1.945 112.441 114.554 -0.280 0.000 2.906 132 T HA 0.569 4.965 4.350 0.078 0.000 0.295 132 T C -1.297 173.229 174.700 -0.290 0.000 1.061 132 T CA -0.827 61.168 62.100 -0.176 0.000 1.000 132 T CB 1.330 70.175 68.868 -0.037 0.000 1.103 132 T HN 0.068 nan 8.240 nan 0.000 0.486 133 W N 0.333 121.681 121.300 0.079 0.000 2.706 133 W HA 0.625 5.329 4.660 0.074 0.000 0.346 133 W C -0.303 176.239 176.519 0.037 0.000 1.071 133 W CA -0.673 56.724 57.345 0.087 0.000 1.206 133 W CB 2.273 31.807 29.460 0.123 0.000 1.413 133 W HN 0.639 nan 8.180 nan 0.000 0.542 134 T N 2.399 117.131 114.554 0.297 0.000 2.809 134 T HA 0.717 5.114 4.350 0.078 0.000 0.284 134 T C -0.940 173.823 174.700 0.105 0.000 0.992 134 T CA -0.533 61.657 62.100 0.150 0.000 0.957 134 T CB 0.990 69.919 68.868 0.103 0.000 0.942 134 T HN 0.512 nan 8.240 nan 0.000 0.439 135 A N 1.759 124.588 122.820 0.014 0.000 2.466 135 A HA 0.773 5.140 4.320 0.078 0.000 0.284 135 A C 0.746 178.276 177.584 -0.091 0.000 1.049 135 A CA -0.387 51.593 52.037 -0.095 0.000 0.760 135 A CB 0.823 19.679 19.000 -0.240 0.000 1.274 135 A HN 0.863 nan 8.150 nan 0.000 0.412 136 A N 1.821 124.606 122.820 -0.059 0.000 1.855 136 A HA 0.213 4.580 4.320 0.078 0.000 0.213 136 A C 0.656 178.215 177.584 -0.041 0.000 1.195 136 A CA 1.148 53.169 52.037 -0.026 0.000 0.610 136 A CB -0.438 18.571 19.000 0.015 0.000 0.837 136 A HN 0.707 nan 8.150 nan 0.000 0.444 137 D N 0.085 120.461 120.400 -0.040 0.000 2.443 137 D HA 0.183 4.869 4.640 0.078 0.000 0.239 137 D C 1.343 177.591 176.300 -0.087 0.000 1.136 137 D CA -0.038 53.962 54.000 0.001 0.000 0.879 137 D CB 0.418 41.297 40.800 0.133 0.000 1.195 137 D HN 0.061 nan 8.370 nan 0.000 0.443 138 M N 1.554 121.116 119.600 -0.064 0.000 2.108 138 M HA -0.162 4.365 4.480 0.078 0.000 0.261 138 M C 2.005 178.183 176.300 -0.203 0.000 1.066 138 M CA 1.275 56.506 55.300 -0.114 0.000 1.107 138 M CB -1.455 31.098 32.600 -0.078 0.000 1.356 138 M HN 0.514 nan 8.290 nan 0.000 0.406 139 A N 0.070 122.747 122.820 -0.239 0.000 2.024 139 A HA 0.034 4.401 4.320 0.078 0.000 0.220 139 A C 2.382 179.716 177.584 -0.416 0.000 1.164 139 A CA 1.938 53.721 52.037 -0.423 0.000 0.643 139 A CB -0.787 17.690 19.000 -0.873 0.000 0.806 139 A HN 0.508 nan 8.150 nan 0.000 0.451 140 A N -1.288 121.300 122.820 -0.386 0.000 2.119 140 A HA -0.040 4.326 4.320 0.078 0.000 0.216 140 A C 1.942 179.189 177.584 -0.561 0.000 1.152 140 A CA 1.152 52.772 52.037 -0.696 0.000 0.708 140 A CB -0.285 18.126 19.000 -0.981 0.000 0.805 140 A HN 0.455 nan 8.150 nan 0.000 0.460 141 Q N 0.068 119.628 119.800 -0.400 0.000 2.181 141 Q HA -0.137 4.249 4.340 0.078 0.000 0.205 141 Q C 1.888 177.676 176.000 -0.353 0.000 0.980 141 Q CA 1.352 56.964 55.803 -0.319 0.000 0.862 141 Q CB -0.564 28.040 28.738 -0.223 0.000 0.905 141 Q HN 0.803 nan 8.270 nan 0.000 0.429 142 I N 0.180 120.486 120.570 -0.440 0.000 2.252 142 I HA -0.229 3.988 4.170 0.078 0.000 0.245 142 I C 2.129 177.963 176.117 -0.471 0.000 1.102 142 I CA 1.318 62.347 61.300 -0.451 0.000 1.385 142 I CB -0.492 37.124 38.000 -0.640 0.000 1.064 142 I HN 0.093 nan 8.210 nan 0.000 0.414 143 T N 0.348 114.541 114.554 -0.601 0.000 2.737 143 T HA -0.172 4.225 4.350 0.078 0.000 0.265 143 T C 2.085 176.303 174.700 -0.803 0.000 1.038 143 T CA 1.111 62.759 62.100 -0.752 0.000 1.144 143 T CB -0.248 68.110 68.868 -0.851 0.000 0.866 143 T HN 0.265 nan 8.240 nan 0.000 0.434 144 R N 0.905 121.030 120.500 -0.625 0.000 2.092 144 R HA 0.013 4.399 4.340 0.078 0.000 0.231 144 R C 2.510 178.670 176.300 -0.233 0.000 1.119 144 R CA 1.143 56.971 56.100 -0.453 0.000 0.970 144 R CB -0.101 30.024 30.300 -0.290 0.000 0.864 144 R HN 0.315 nan 8.270 nan 0.000 0.440 145 R N 0.370 120.751 120.500 -0.199 0.000 2.066 145 R HA -0.111 4.275 4.340 0.078 0.000 0.232 145 R C 2.423 178.692 176.300 -0.051 0.000 1.131 145 R CA 1.624 57.666 56.100 -0.097 0.000 0.955 145 R CB -0.205 30.032 30.300 -0.105 0.000 0.851 145 R HN 0.139 nan 8.270 nan 0.000 0.432 146 K N -0.185 120.162 120.400 -0.089 0.000 2.063 146 K HA -0.199 4.168 4.320 0.078 0.000 0.208 146 K C 1.582 178.291 176.600 0.182 0.000 1.048 146 K CA 1.572 57.873 56.287 0.023 0.000 0.928 146 K CB -0.069 32.428 32.500 -0.005 0.000 0.713 146 K HN 0.156 nan 8.250 nan 0.000 0.442 147 W N 1.549 122.733 121.300 -0.193 0.000 2.453 147 W HA 0.049 4.759 4.660 0.084 0.000 0.289 147 W C 1.885 178.371 176.519 -0.056 0.000 1.215 147 W CA 0.511 57.727 57.345 -0.215 0.000 1.297 147 W CB -0.562 28.530 29.460 -0.613 0.000 1.113 147 W HN 0.229 nan 8.180 nan 0.000 0.551 148 E N -0.195 120.114 120.200 0.182 0.000 2.160 148 E HA -0.232 4.165 4.350 0.078 0.000 0.195 148 E C 1.584 178.292 176.600 0.179 0.000 0.991 148 E CA 1.278 57.823 56.400 0.242 0.000 0.810 148 E CB -0.216 29.592 29.700 0.179 0.000 0.742 148 E HN 0.371 nan 8.360 nan 0.000 0.466 149 Q N -0.667 119.208 119.800 0.126 0.000 2.280 149 Q HA 0.053 4.440 4.340 0.078 0.000 0.201 149 Q C 1.275 177.324 176.000 0.083 0.000 0.890 149 Q CA 0.315 56.172 55.803 0.089 0.000 0.947 149 Q CB 0.778 29.550 28.738 0.057 0.000 1.081 149 Q HN 0.137 nan 8.270 nan 0.000 0.502 150 S N -2.297 113.464 115.700 0.103 0.000 2.578 150 S HA 0.250 4.767 4.470 0.078 0.000 0.228 150 S C 1.229 175.870 174.600 0.067 0.000 1.022 150 S CA 0.204 58.443 58.200 0.065 0.000 0.967 150 S CB 0.788 64.015 63.200 0.044 0.000 0.914 150 S HN 0.330 nan 8.310 nan 0.000 0.515 151 G N 1.378 110.253 108.800 0.125 0.000 2.246 151 G HA2 -0.153 3.854 3.960 0.078 0.000 0.273 151 G HA3 -0.153 3.854 3.960 0.078 0.000 0.273 151 G C 0.901 175.890 174.900 0.147 0.000 1.055 151 G CA 0.187 45.371 45.100 0.140 0.000 0.851 151 G HN 1.146 nan 8.290 nan 0.000 0.500 152 A N -0.126 122.809 122.820 0.191 0.000 1.902 152 A HA 0.327 4.694 4.320 0.078 0.000 0.217 152 A C 2.862 180.747 177.584 0.502 0.000 1.181 152 A CA 2.510 54.658 52.037 0.185 0.000 0.623 152 A CB -0.796 18.185 19.000 -0.032 0.000 0.818 152 A HN 1.916 nan 8.150 nan 0.000 0.443 153 A N -0.146 123.070 122.820 0.660 0.000 1.908 153 A HA -0.194 4.173 4.320 0.078 0.000 0.218 153 A C 1.862 179.572 177.584 0.210 0.000 1.181 153 A CA 2.059 54.326 52.037 0.383 0.000 0.627 153 A CB -0.540 18.514 19.000 0.091 0.000 0.818 153 A HN 0.552 nan 8.150 nan 0.000 0.445 154 E N -1.224 119.079 120.200 0.172 0.000 2.077 154 E HA -0.195 4.201 4.350 0.078 0.000 0.193 154 E C 1.865 178.521 176.600 0.094 0.000 0.989 154 E CA 1.525 57.987 56.400 0.103 0.000 0.800 154 E CB -0.418 29.332 29.700 0.084 0.000 0.746 154 E HN 0.889 nan 8.360 nan 0.000 0.452 155 H N -0.760 118.298 119.070 -0.020 0.000 2.290 155 H HA -0.182 4.418 4.556 0.074 0.000 0.298 155 H C 1.503 176.763 175.328 -0.113 0.000 1.087 155 H CA 1.879 57.844 56.048 -0.139 0.000 1.291 155 H CB -0.279 29.290 29.762 -0.321 0.000 1.369 155 H HN 0.207 nan 8.280 nan 0.000 0.492 156 Y N 0.785 121.089 120.300 0.006 0.000 2.200 156 Y HA -0.116 4.482 4.550 0.081 0.000 0.290 156 Y C 2.799 178.707 175.900 0.013 0.000 1.137 156 Y CA 1.502 59.593 58.100 -0.016 0.000 1.163 156 Y CB -0.352 38.179 38.460 0.118 0.000 0.988 156 Y HN 0.210 nan 8.280 nan 0.000 0.518 157 K N 0.496 120.974 120.400 0.130 0.000 2.044 157 K HA -0.262 4.105 4.320 0.078 0.000 0.210 157 K C 2.316 178.928 176.600 0.019 0.000 1.049 157 K CA 1.449 57.766 56.287 0.051 0.000 0.927 157 K CB -0.390 32.124 32.500 0.024 0.000 0.713 157 K HN 0.280 nan 8.250 nan 0.000 0.443 158 A N 0.544 123.363 122.820 -0.002 0.000 1.917 158 A HA -0.234 4.133 4.320 0.078 0.000 0.219 158 A C 2.099 179.670 177.584 -0.022 0.000 1.182 158 A CA 1.794 53.817 52.037 -0.022 0.000 0.633 158 A CB -0.997 17.983 19.000 -0.034 0.000 0.819 158 A HN 0.653 nan 8.150 nan 0.000 0.448 159 Y N 0.420 120.639 120.300 -0.135 0.000 2.163 159 Y HA -0.116 4.472 4.550 0.063 0.000 0.288 159 Y C 1.890 177.779 175.900 -0.018 0.000 1.136 159 Y CA 1.862 59.900 58.100 -0.104 0.000 1.147 159 Y CB -0.369 37.999 38.460 -0.153 0.000 0.987 159 Y HN 0.193 nan 8.280 nan 0.000 0.509 160 L N -0.012 121.128 121.223 -0.138 0.000 2.141 160 L HA -0.142 4.244 4.340 0.078 0.000 0.209 160 L C 2.226 178.989 176.870 -0.179 0.000 1.094 160 L CA 1.611 56.340 54.840 -0.184 0.000 0.763 160 L CB -0.423 41.665 42.059 0.048 0.000 0.908 160 L HN 0.262 nan 8.230 nan 0.000 0.437 161 E N -0.576 119.552 120.200 -0.119 0.000 2.318 161 E HA -0.018 4.379 4.350 0.078 0.000 0.193 161 E C 1.757 178.289 176.600 -0.115 0.000 0.998 161 E CA 0.532 56.876 56.400 -0.093 0.000 0.859 161 E CB 0.233 29.902 29.700 -0.051 0.000 0.812 161 E HN 0.511 nan 8.360 nan 0.000 0.492 162 G N 0.931 109.648 108.800 -0.138 0.000 2.543 162 G HA2 -0.091 3.915 3.960 0.078 0.000 0.221 162 G HA3 -0.091 3.915 3.960 0.078 0.000 0.221 162 G C 1.073 175.900 174.900 -0.121 0.000 1.902 162 G CA -0.094 44.942 45.100 -0.106 0.000 0.838 162 G HN 0.017 nan 8.290 nan 0.000 0.650 163 E N -0.465 119.679 120.200 -0.093 0.000 2.085 163 E HA -0.155 4.241 4.350 0.078 0.000 0.194 163 E C 2.428 179.005 176.600 -0.040 0.000 0.994 163 E CA 1.074 57.521 56.400 0.077 0.000 0.801 163 E CB -0.307 29.474 29.700 0.134 0.000 0.743 163 E HN 0.333 nan 8.360 nan 0.000 0.453 164 c N 0.485 118.809 118.600 -0.460 0.000 2.393 164 c HA -0.175 4.441 4.570 0.078 0.000 0.276 164 c C 2.660 176.664 174.090 -0.143 0.000 1.215 164 c CA 1.042 57.167 56.329 -0.340 0.000 1.743 164 c CB -0.824 41.385 42.510 -0.502 0.000 2.044 164 c HN 0.226 nan 8.230 nan 0.000 0.464 165 V N 1.192 120.973 119.914 -0.222 0.000 2.223 165 V HA -0.154 4.012 4.120 0.078 0.000 0.244 165 V C 2.678 178.474 176.094 -0.496 0.000 1.045 165 V CA 2.291 64.395 62.300 -0.326 0.000 1.000 165 V CB -0.885 30.744 31.823 -0.323 0.000 0.635 165 V HN 0.496 nan 8.190 nan 0.000 0.445 166 E N -0.847 119.123 120.200 -0.383 0.000 2.097 166 E HA -0.264 4.133 4.350 0.078 0.000 0.196 166 E C 1.932 178.331 176.600 -0.335 0.000 1.000 166 E CA 1.819 58.005 56.400 -0.358 0.000 0.804 166 E CB -0.381 29.180 29.700 -0.233 0.000 0.740 166 E HN 0.801 nan 8.360 nan 0.000 0.454 167 W N 0.316 121.445 121.300 -0.284 0.000 2.476 167 W HA 0.003 4.653 4.660 -0.017 0.000 0.281 167 W C 2.168 178.294 176.519 -0.655 0.000 1.230 167 W CA 0.037 57.123 57.345 -0.431 0.000 1.287 167 W CB -0.408 28.863 29.460 -0.315 0.000 1.108 167 W HN 0.087 nan 8.180 nan 0.000 0.567 168 L N -0.141 120.999 121.223 -0.138 0.000 2.017 168 L HA -0.193 4.194 4.340 0.078 0.000 0.208 168 L C 2.274 179.040 176.870 -0.173 0.000 1.073 168 L CA 2.164 56.956 54.840 -0.080 0.000 0.745 168 L CB -1.323 40.693 42.059 -0.071 0.000 0.894 168 L HN 0.122 nan 8.230 nan 0.000 0.432 169 H N -0.764 118.117 119.070 -0.314 0.000 2.289 169 H HA -0.286 4.317 4.556 0.079 0.000 0.294 169 H C 2.395 177.606 175.328 -0.195 0.000 1.095 169 H CA 1.697 57.570 56.048 -0.292 0.000 1.256 169 H CB -0.024 29.683 29.762 -0.091 0.000 1.359 169 H HN 0.313 nan 8.280 nan 0.000 0.487 170 R N 0.378 120.802 120.500 -0.126 0.000 2.081 170 R HA -0.186 4.200 4.340 0.078 0.000 0.235 170 R C 1.898 178.189 176.300 -0.014 0.000 1.131 170 R CA 1.675 57.676 56.100 -0.164 0.000 0.960 170 R CB -0.224 29.825 30.300 -0.417 0.000 0.856 170 R HN 0.300 nan 8.270 nan 0.000 0.436 171 Y N 0.821 121.155 120.300 0.055 0.000 2.200 171 Y HA -0.128 4.467 4.550 0.076 0.000 0.290 171 Y C 2.148 177.907 175.900 -0.235 0.000 1.137 171 Y CA 0.807 58.941 58.100 0.057 0.000 1.163 171 Y CB -0.593 37.926 38.460 0.099 0.000 0.988 171 Y HN 0.048 nan 8.280 nan 0.000 0.518 172 L N -0.206 120.931 121.223 -0.142 0.000 2.046 172 L HA -0.230 4.157 4.340 0.078 0.000 0.208 172 L C 2.337 179.138 176.870 -0.114 0.000 1.077 172 L CA 1.448 56.109 54.840 -0.298 0.000 0.747 172 L CB -0.468 41.248 42.059 -0.571 0.000 0.896 172 L HN 0.157 nan 8.230 nan 0.000 0.432 173 K N -0.037 120.378 120.400 0.024 0.000 2.026 173 K HA -0.148 4.218 4.320 0.078 0.000 0.208 173 K C 1.742 178.345 176.600 0.006 0.000 1.048 173 K CA 1.511 57.834 56.287 0.060 0.000 0.929 173 K CB -0.267 32.277 32.500 0.075 0.000 0.713 173 K HN 0.248 nan 8.250 nan 0.000 0.439 174 N N -0.053 118.662 118.700 0.024 0.000 2.520 174 N HA -0.057 4.730 4.740 0.078 0.000 0.185 174 N C 0.621 176.144 175.510 0.021 0.000 1.068 174 N CA 0.896 53.998 53.050 0.086 0.000 0.911 174 N CB 0.289 38.924 38.487 0.247 0.000 0.961 174 N HN 0.251 nan 8.380 nan 0.000 0.446 175 G N -0.593 108.064 108.800 -0.237 0.000 4.566 175 G HA2 0.087 4.094 3.960 0.078 0.000 0.276 175 G HA3 0.087 4.094 3.960 0.078 0.000 0.276 175 G C 0.404 175.092 174.900 -0.354 0.000 1.248 175 G CA -0.446 44.386 45.100 -0.448 0.000 0.858 175 G HN -0.010 nan 8.290 nan 0.000 0.549 176 N N 1.194 119.801 118.700 -0.155 0.000 2.207 176 N HA -0.077 4.710 4.740 0.078 0.000 0.182 176 N C 2.513 177.987 175.510 -0.060 0.000 1.020 176 N CA 1.188 54.186 53.050 -0.087 0.000 0.858 176 N CB 0.244 38.715 38.487 -0.028 0.000 0.991 176 N HN 0.414 nan 8.380 nan 0.000 0.427 177 A N 0.072 122.868 122.820 -0.041 0.000 2.015 177 A HA -0.069 4.298 4.320 0.078 0.000 0.219 177 A C 2.148 179.723 177.584 -0.015 0.000 1.163 177 A CA 1.741 53.771 52.037 -0.011 0.000 0.646 177 A CB -0.534 18.472 19.000 0.010 0.000 0.806 177 A HN 0.359 nan 8.150 nan 0.000 0.448 178 T N -0.803 113.720 114.554 -0.052 0.000 2.983 178 T HA 0.182 4.579 4.350 0.078 0.000 0.250 178 T C 1.342 176.010 174.700 -0.053 0.000 1.037 178 T CA 0.775 62.855 62.100 -0.033 0.000 1.142 178 T CB -0.119 68.756 68.868 0.011 0.000 0.876 178 T HN 0.267 nan 8.240 nan 0.000 0.455 179 L N 0.522 121.670 121.223 -0.124 0.000 2.769 179 L HA 0.383 4.770 4.340 0.078 0.000 0.240 179 L C 1.060 177.942 176.870 0.020 0.000 1.163 179 L CA 0.013 54.808 54.840 -0.075 0.000 0.962 179 L CB 0.329 42.256 42.059 -0.220 0.000 1.258 179 L HN 0.131 nan 8.230 nan 0.000 0.513 180 L N 0.222 121.463 121.223 0.031 0.000 2.640 180 L HA 0.182 4.568 4.340 0.078 0.000 0.230 180 L C 1.273 178.201 176.870 0.098 0.000 1.123 180 L CA 0.263 55.150 54.840 0.079 0.000 0.900 180 L CB -0.164 41.931 42.059 0.061 0.000 1.146 180 L HN 0.184 nan 8.230 nan 0.000 0.484 181 R N -0.167 120.397 120.500 0.106 0.000 2.459 181 R HA 0.506 4.893 4.340 0.078 0.000 0.281 181 R C -0.750 175.687 176.300 0.227 0.000 1.050 181 R CA 0.131 56.309 56.100 0.131 0.000 1.055 181 R CB 0.656 31.010 30.300 0.090 0.000 1.045 181 R HN 0.189 nan 8.270 nan 0.000 0.495 182 T N -0.492 114.199 114.554 0.227 0.000 3.011 182 T HA 0.218 4.615 4.350 0.078 0.000 0.303 182 T C -1.000 173.875 174.700 0.291 0.000 0.997 182 T CA -1.069 61.224 62.100 0.321 0.000 1.007 182 T CB 1.485 70.499 68.868 0.242 0.000 1.017 182 T HN 0.574 nan 8.240 nan 0.000 0.443 183 D N 3.125 123.730 120.400 0.342 0.000 2.317 183 D HA 0.302 4.988 4.640 0.078 0.000 0.252 183 D C 0.197 176.626 176.300 0.215 0.000 1.174 183 D CA -0.017 54.129 54.000 0.244 0.000 0.866 183 D CB 1.690 42.624 40.800 0.223 0.000 1.127 183 D HN 0.505 nan 8.370 nan 0.000 0.467 184 S N 2.576 118.367 115.700 0.151 0.000 2.592 184 S HA 0.268 4.785 4.470 0.078 0.000 0.271 184 S C -2.087 172.538 174.600 0.041 0.000 1.326 184 S CA -0.995 57.253 58.200 0.080 0.000 1.024 184 S CB 0.915 64.174 63.200 0.097 0.000 0.921 184 S HN 0.369 nan 8.310 nan 0.000 0.527 185 P HA 0.254 nan 4.420 nan 0.000 0.278 185 P C -1.276 176.082 177.300 0.097 0.000 1.238 185 P CA -0.430 62.713 63.100 0.071 0.000 0.794 185 P CB 0.484 32.105 31.700 -0.131 0.000 0.955 186 K N 1.643 122.141 120.400 0.165 0.000 2.293 186 K HA 0.646 5.012 4.320 0.078 0.000 0.267 186 K C -0.216 176.515 176.600 0.219 0.000 1.010 186 K CA -0.609 55.769 56.287 0.151 0.000 0.875 186 K CB 1.749 34.329 32.500 0.134 0.000 1.106 186 K HN 0.486 nan 8.250 nan 0.000 0.450 187 A N 3.193 126.126 122.820 0.188 0.000 2.311 187 A HA 0.678 5.045 4.320 0.078 0.000 0.334 187 A C -0.856 176.922 177.584 0.324 0.000 1.139 187 A CA -0.526 51.643 52.037 0.220 0.000 0.830 187 A CB 0.748 19.801 19.000 0.089 0.000 1.234 187 A HN 0.942 nan 8.150 nan 0.000 0.483 188 H N -1.648 117.552 119.070 0.217 0.000 3.024 188 H HA 0.527 5.130 4.556 0.078 0.000 0.324 188 H C -2.345 173.193 175.328 0.349 0.000 1.347 188 H CA -0.746 55.437 56.048 0.224 0.000 1.182 188 H CB 0.415 30.278 29.762 0.167 0.000 1.889 188 H HN 0.479 nan 8.280 nan 0.000 0.528 189 V N 2.366 122.506 119.914 0.377 0.000 2.417 189 V HA 0.428 4.595 4.120 0.078 0.000 0.291 189 V C 0.535 176.917 176.094 0.480 0.000 1.024 189 V CA -0.150 62.392 62.300 0.403 0.000 0.861 189 V CB 1.379 33.488 31.823 0.477 0.000 0.985 189 V HN 0.991 nan 8.190 nan 0.000 0.436 190 T N 0.858 115.575 114.554 0.272 0.000 2.918 190 T HA 0.618 5.015 4.350 0.078 0.000 0.286 190 T C -0.736 173.623 174.700 -0.569 0.000 1.026 190 T CA -0.660 61.446 62.100 0.011 0.000 1.031 190 T CB 1.531 70.449 68.868 0.084 0.000 1.046 190 T HN 0.721 nan 8.240 nan 0.000 0.479 191 H N 0.338 118.836 119.070 -0.954 0.000 2.511 191 H HA 0.456 5.058 4.556 0.078 0.000 0.328 191 H C -0.914 173.950 175.328 -0.773 0.000 1.044 191 H CA -0.619 54.779 56.048 -1.083 0.000 1.212 191 H CB 0.588 29.460 29.762 -1.483 0.000 1.428 191 H HN 0.831 nan 8.280 nan 0.000 0.483 192 H N 5.962 124.801 119.070 -0.386 0.000 2.866 192 H HA 0.241 4.844 4.556 0.078 0.000 0.287 192 H C -2.426 172.783 175.328 -0.198 0.000 1.106 192 H CA -2.242 53.687 56.048 -0.198 0.000 1.396 192 H CB 0.971 30.614 29.762 -0.199 0.000 1.469 192 H HN 0.580 nan 8.280 nan 0.000 0.500 193 P HA 0.143 nan 4.420 nan 0.000 0.271 193 P C -0.081 177.212 177.300 -0.012 0.000 1.233 193 P CA -0.167 62.955 63.100 0.037 0.000 0.789 193 P CB 1.118 32.866 31.700 0.080 0.000 0.951 194 R N -0.715 119.769 120.500 -0.027 0.000 2.756 194 R HA 0.377 4.764 4.340 0.078 0.000 0.273 194 R C -0.717 175.563 176.300 -0.033 0.000 1.030 194 R CA -0.717 55.358 56.100 -0.042 0.000 0.887 194 R CB 1.301 31.555 30.300 -0.077 0.000 1.274 194 R HN 0.553 nan 8.270 nan 0.000 0.461 195 S N 1.134 116.813 115.700 -0.035 0.000 2.549 195 S HA 0.149 4.665 4.470 0.078 0.000 0.279 195 S C 0.227 174.809 174.600 -0.030 0.000 1.321 195 S CA -0.175 58.009 58.200 -0.027 0.000 1.054 195 S CB 1.098 64.282 63.200 -0.026 0.000 0.899 195 S HN 0.705 nan 8.310 nan 0.000 0.497 196 K N 1.340 121.728 120.400 -0.021 0.000 3.263 196 K HA -0.148 4.219 4.320 0.078 0.000 0.277 196 K C 0.714 177.302 176.600 -0.020 0.000 1.207 196 K CA 0.592 56.868 56.287 -0.019 0.000 0.818 196 K CB -1.892 30.596 32.500 -0.022 0.000 1.313 196 K HN 2.105 nan 8.250 nan 0.000 0.512 197 G N 0.173 108.964 108.800 -0.016 0.000 2.249 197 G HA2 -0.313 3.693 3.960 0.078 0.000 0.273 197 G HA3 -0.313 3.693 3.960 0.078 0.000 0.273 197 G C -0.198 174.686 174.900 -0.027 0.000 1.036 197 G CA 1.129 46.222 45.100 -0.012 0.000 0.824 197 G HN 0.577 nan 8.290 nan 0.000 0.504 198 E N -1.532 118.640 120.200 -0.046 0.000 2.281 198 E HA 0.737 5.134 4.350 0.078 0.000 0.262 198 E C 0.124 176.656 176.600 -0.113 0.000 0.933 198 E CA -0.510 55.838 56.400 -0.087 0.000 0.809 198 E CB 2.711 32.355 29.700 -0.095 0.000 1.242 198 E HN 0.730 nan 8.360 nan 0.000 0.418 199 V N -1.702 118.092 119.914 -0.200 0.000 3.078 199 V HA 0.659 4.826 4.120 0.078 0.000 0.311 199 V C -0.701 175.163 176.094 -0.383 0.000 1.138 199 V CA -0.719 61.398 62.300 -0.305 0.000 1.007 199 V CB 1.978 33.526 31.823 -0.457 0.000 1.045 199 V HN 0.611 nan 8.190 nan 0.000 0.432 200 T N 3.977 118.295 114.554 -0.393 0.000 2.758 200 T HA 0.648 5.044 4.350 0.078 0.000 0.285 200 T C -0.355 174.049 174.700 -0.493 0.000 0.981 200 T CA -0.172 61.712 62.100 -0.359 0.000 0.965 200 T CB 0.885 69.646 68.868 -0.179 0.000 0.927 200 T HN 0.642 nan 8.240 nan 0.000 0.448 201 L N 3.720 124.619 121.223 -0.539 0.000 2.265 201 L HA 0.554 4.940 4.340 0.078 0.000 0.289 201 L C 0.328 177.078 176.870 -0.200 0.000 1.033 201 L CA -0.739 53.807 54.840 -0.490 0.000 0.814 201 L CB 1.006 42.643 42.059 -0.704 0.000 1.203 201 L HN 0.404 nan 8.230 nan 0.000 0.423 202 R N 2.898 123.357 120.500 -0.068 0.000 2.310 202 R HA 0.353 4.740 4.340 0.078 0.000 0.324 202 R C -1.118 175.230 176.300 0.080 0.000 0.955 202 R CA -0.244 55.828 56.100 -0.047 0.000 0.830 202 R CB 1.224 31.388 30.300 -0.226 0.000 1.154 202 R HN 0.627 nan 8.270 nan 0.000 0.458 203 c N 7.045 125.743 118.600 0.163 0.000 2.246 203 c HA 0.536 5.153 4.570 0.078 0.000 0.329 203 c C -0.914 173.123 174.090 -0.088 0.000 1.221 203 c CA -0.679 55.688 56.329 0.063 0.000 1.697 203 c CB -0.901 41.522 42.510 -0.145 0.000 2.312 203 c HN 0.874 nan 8.230 nan 0.000 0.509 204 W N 4.211 125.456 121.300 -0.091 0.000 2.449 204 W HA 0.619 5.325 4.660 0.077 0.000 0.331 204 W C 0.065 176.601 176.519 0.027 0.000 1.119 204 W CA -0.398 56.922 57.345 -0.042 0.000 1.240 204 W CB 1.177 30.432 29.460 -0.342 0.000 1.251 204 W HN 0.858 nan 8.180 nan 0.000 0.576 205 A N 3.768 126.836 122.820 0.413 0.000 2.359 205 A HA 0.882 5.249 4.320 0.078 0.000 0.303 205 A C -1.482 176.460 177.584 0.596 0.000 1.066 205 A CA -0.622 51.640 52.037 0.376 0.000 0.730 205 A CB 0.727 19.818 19.000 0.152 0.000 1.211 205 A HN 0.675 nan 8.150 nan 0.000 0.439 206 L N 1.048 122.574 121.223 0.505 0.000 2.350 206 L HA 0.741 5.128 4.340 0.078 0.000 0.260 206 L C 1.167 178.203 176.870 0.277 0.000 1.015 206 L CA -0.367 54.697 54.840 0.374 0.000 0.821 206 L CB 2.094 44.328 42.059 0.292 0.000 1.370 206 L HN 1.324 nan 8.230 nan 0.000 0.416 207 G N 1.451 110.300 108.800 0.083 0.000 2.249 207 G HA2 -0.301 3.705 3.960 0.078 0.000 0.273 207 G HA3 -0.301 3.705 3.960 0.078 0.000 0.273 207 G C -0.348 174.610 174.900 0.097 0.000 1.036 207 G CA 0.728 45.854 45.100 0.044 0.000 0.824 207 G HN 0.539 nan 8.290 nan 0.000 0.504 208 F N -1.506 118.508 119.950 0.107 0.000 2.470 208 F HA 0.862 5.436 4.527 0.077 0.000 0.329 208 F C -0.314 175.645 175.800 0.265 0.000 1.072 208 F CA -2.860 55.151 58.000 0.018 0.000 0.989 208 F CB 1.311 40.125 39.000 -0.311 0.000 1.193 208 F HN 0.160 nan 8.300 nan 0.000 0.481 209 Y N 3.383 123.896 120.300 0.355 0.000 2.482 209 Y HA 0.534 5.130 4.550 0.077 0.000 0.334 209 Y C -2.944 173.227 175.900 0.453 0.000 1.091 209 Y CA -2.430 55.910 58.100 0.401 0.000 1.027 209 Y CB 2.481 41.111 38.460 0.284 0.000 1.306 209 Y HN 0.534 nan 8.280 nan 0.000 0.446 210 P HA 0.243 nan 4.420 nan 0.000 0.279 210 P C -0.205 176.981 177.300 -0.191 0.000 1.282 210 P CA 0.274 62.854 63.100 -0.867 0.000 0.788 210 P CB 1.080 32.293 31.700 -0.811 0.000 1.139 211 A N -0.499 121.980 122.820 -0.569 0.000 2.014 211 A HA -0.068 4.298 4.320 0.078 0.000 0.218 211 A C 0.356 177.878 177.584 -0.104 0.000 1.163 211 A CA 1.030 52.692 52.037 -0.626 0.000 0.652 211 A CB -1.561 16.634 19.000 -1.342 0.000 0.808 211 A HN 0.571 nan 8.150 nan 0.000 0.449 212 D N -0.796 119.513 120.400 -0.153 0.000 2.458 212 D HA 0.466 5.153 4.640 0.078 0.000 0.243 212 D C -0.351 175.918 176.300 -0.052 0.000 1.146 212 D CA 0.776 54.711 54.000 -0.107 0.000 0.877 212 D CB 0.986 41.695 40.800 -0.151 0.000 1.176 212 D HN 0.368 nan 8.370 nan 0.000 0.461 213 I N 0.434 120.963 120.570 -0.069 0.000 2.800 213 I HA 0.244 4.461 4.170 0.078 0.000 0.294 213 I C -1.505 174.567 176.117 -0.074 0.000 1.538 213 I CA -0.294 60.944 61.300 -0.103 0.000 1.010 213 I CB 2.049 39.833 38.000 -0.360 0.000 1.381 213 I HN 0.253 nan 8.210 nan 0.000 0.462 214 T N 6.839 121.382 114.554 -0.019 0.000 2.841 214 T HA 0.665 5.061 4.350 0.078 0.000 0.283 214 T C -1.190 173.560 174.700 0.084 0.000 1.000 214 T CA -0.426 61.684 62.100 0.018 0.000 0.977 214 T CB 1.532 70.386 68.868 -0.024 0.000 0.979 214 T HN 0.213 nan 8.240 nan 0.000 0.446 215 L N 3.683 124.919 121.223 0.021 0.000 2.356 215 L HA 0.702 5.089 4.340 0.078 0.000 0.277 215 L C 0.426 177.294 176.870 -0.004 0.000 0.996 215 L CA -0.424 54.401 54.840 -0.026 0.000 0.822 215 L CB 1.683 43.695 42.059 -0.079 0.000 1.256 215 L HN 0.886 nan 8.230 nan 0.000 0.413 216 T N -1.656 112.887 114.554 -0.019 0.000 2.893 216 T HA 0.616 5.012 4.350 0.078 0.000 0.293 216 T C -0.978 173.684 174.700 -0.064 0.000 1.027 216 T CA -0.715 61.407 62.100 0.038 0.000 0.988 216 T CB 0.960 69.911 68.868 0.138 0.000 1.043 216 T HN 0.319 nan 8.240 nan 0.000 0.461 217 W N 1.136 122.496 121.300 0.099 0.000 2.512 217 W HA 0.600 5.307 4.660 0.078 0.000 0.335 217 W C 0.253 176.837 176.519 0.109 0.000 1.088 217 W CA -0.589 56.827 57.345 0.117 0.000 1.236 217 W CB 1.697 31.237 29.460 0.134 0.000 1.307 217 W HN 0.621 nan 8.180 nan 0.000 0.567 218 Q N 2.372 122.429 119.800 0.427 0.000 2.323 218 Q HA 0.317 4.703 4.340 0.078 0.000 0.271 218 Q C -1.196 174.877 176.000 0.121 0.000 1.048 218 Q CA -1.260 54.674 55.803 0.218 0.000 0.792 218 Q CB 2.384 31.199 28.738 0.130 0.000 1.280 218 Q HN 0.251 nan 8.270 nan 0.000 0.441 219 L N 3.806 125.005 121.223 -0.040 0.000 2.389 219 L HA 0.234 4.620 4.340 0.078 0.000 0.265 219 L C -0.338 176.414 176.870 -0.197 0.000 1.167 219 L CA 0.535 55.169 54.840 -0.343 0.000 1.045 219 L CB -1.091 40.782 42.059 -0.311 0.000 1.351 219 L HN 0.789 nan 8.230 nan 0.000 0.419 220 N N 3.648 122.256 118.700 -0.153 0.000 2.686 220 N HA -0.217 4.569 4.740 0.078 0.000 0.261 220 N C 0.822 176.311 175.510 -0.034 0.000 1.001 220 N CA 0.780 53.788 53.050 -0.072 0.000 0.764 220 N CB -0.639 37.795 38.487 -0.087 0.000 0.898 220 N HN 1.082 nan 8.380 nan 0.000 0.544 221 G N -0.334 108.462 108.800 -0.007 0.000 1.801 221 G HA2 -0.225 3.782 3.960 0.078 0.000 0.203 221 G HA3 -0.225 3.782 3.960 0.078 0.000 0.203 221 G C -0.601 174.312 174.900 0.022 0.000 2.274 221 G CA 0.022 45.126 45.100 0.008 0.000 1.481 221 G HN 0.508 nan 8.290 nan 0.000 0.471 222 E N 2.881 123.090 120.200 0.015 0.000 2.349 222 E HA 0.452 4.849 4.350 0.078 0.000 0.265 222 E C -0.019 176.612 176.600 0.050 0.000 1.064 222 E CA -0.159 56.258 56.400 0.028 0.000 0.886 222 E CB 0.988 30.699 29.700 0.018 0.000 1.036 222 E HN 0.638 nan 8.360 nan 0.000 0.413 223 E N 1.360 121.597 120.200 0.062 0.000 2.397 223 E HA 0.242 4.638 4.350 0.078 0.000 0.254 223 E C -0.388 176.273 176.600 0.101 0.000 1.231 223 E CA -0.389 56.068 56.400 0.094 0.000 0.954 223 E CB 0.558 30.304 29.700 0.077 0.000 1.024 223 E HN 0.384 nan 8.360 nan 0.000 0.481 224 L N 1.478 122.786 121.223 0.141 0.000 2.462 224 L HA 0.163 4.550 4.340 0.078 0.000 0.255 224 L C 0.706 177.645 176.870 0.115 0.000 1.076 224 L CA -0.098 54.821 54.840 0.131 0.000 0.920 224 L CB 1.389 43.553 42.059 0.175 0.000 1.214 224 L HN 0.521 nan 8.230 nan 0.000 0.472 225 T N -0.681 113.919 114.554 0.076 0.000 2.851 225 T HA -0.079 4.318 4.350 0.078 0.000 0.262 225 T C 1.717 176.447 174.700 0.049 0.000 1.043 225 T CA 1.068 63.203 62.100 0.058 0.000 1.140 225 T CB 0.122 69.011 68.868 0.035 0.000 0.872 225 T HN 0.435 nan 8.240 nan 0.000 0.446 226 Q N 0.963 120.788 119.800 0.042 0.000 2.049 226 Q HA -0.029 4.358 4.340 0.078 0.000 0.198 226 Q C 1.821 177.839 176.000 0.030 0.000 0.971 226 Q CA 1.321 57.142 55.803 0.030 0.000 0.833 226 Q CB -0.552 28.201 28.738 0.024 0.000 0.896 226 Q HN 0.509 nan 8.270 nan 0.000 0.434 227 D N -0.431 119.990 120.400 0.034 0.000 2.363 227 D HA 0.009 4.695 4.640 0.078 0.000 0.220 227 D C 0.492 176.803 176.300 0.018 0.000 0.994 227 D CA 0.002 54.013 54.000 0.018 0.000 0.890 227 D CB 0.266 41.073 40.800 0.012 0.000 0.906 227 D HN 0.051 nan 8.370 nan 0.000 0.530 228 M N 0.804 120.435 119.600 0.052 0.000 2.228 228 M HA 0.167 4.694 4.480 0.078 0.000 0.326 228 M C -0.503 175.844 176.300 0.078 0.000 1.122 228 M CA 0.093 55.444 55.300 0.085 0.000 1.161 228 M CB 1.033 33.722 32.600 0.147 0.000 1.437 228 M HN -0.181 nan 8.290 nan 0.000 0.465 229 E N 3.140 123.412 120.200 0.120 0.000 2.248 229 E HA 0.550 4.947 4.350 0.078 0.000 0.267 229 E C -1.837 174.846 176.600 0.138 0.000 0.877 229 E CA -0.770 55.708 56.400 0.129 0.000 0.759 229 E CB 1.938 31.750 29.700 0.187 0.000 1.182 229 E HN 0.549 nan 8.360 nan 0.000 0.418 230 L N 0.733 121.910 121.223 -0.077 0.000 2.403 230 L HA 0.729 5.115 4.340 0.078 0.000 0.253 230 L C -0.993 175.495 176.870 -0.636 0.000 1.045 230 L CA -1.076 53.557 54.840 -0.346 0.000 0.845 230 L CB 0.669 42.625 42.059 -0.172 0.000 1.447 230 L HN 0.211 nan 8.230 nan 0.000 0.411 231 V N -2.901 116.486 119.914 -0.879 0.000 2.815 231 V HA 0.627 4.794 4.120 0.078 0.000 0.314 231 V C -0.007 175.879 176.094 -0.347 0.000 1.064 231 V CA -0.650 61.255 62.300 -0.658 0.000 0.952 231 V CB 1.588 32.885 31.823 -0.878 0.000 1.020 231 V HN 0.999 nan 8.190 nan 0.000 0.439 232 E N 1.513 121.591 120.200 -0.204 0.000 2.414 232 E HA 0.132 4.529 4.350 0.078 0.000 0.263 232 E C -0.114 176.456 176.600 -0.049 0.000 1.000 232 E CA -0.094 56.249 56.400 -0.095 0.000 0.914 232 E CB 0.786 30.456 29.700 -0.051 0.000 0.948 232 E HN 0.891 nan 8.360 nan 0.000 0.444 233 T N 4.731 119.295 114.554 0.017 0.000 2.946 233 T HA 0.043 4.439 4.350 0.078 0.000 0.312 233 T C 0.108 174.921 174.700 0.189 0.000 1.066 233 T CA 0.380 62.560 62.100 0.133 0.000 1.138 233 T CB 0.122 69.084 68.868 0.156 0.000 1.014 233 T HN 0.444 nan 8.240 nan 0.000 0.544 234 R N 2.352 123.013 120.500 0.268 0.000 2.651 234 R HA 0.573 4.960 4.340 0.078 0.000 0.278 234 R C -3.283 173.095 176.300 0.130 0.000 1.010 234 R CA -2.337 53.883 56.100 0.200 0.000 0.896 234 R CB 1.249 31.611 30.300 0.104 0.000 1.211 234 R HN 0.266 nan 8.270 nan 0.000 0.456 235 P HA 0.064 nan 4.420 nan 0.000 0.275 235 P C -0.130 176.988 177.300 -0.304 0.000 1.227 235 P CA -0.269 62.507 63.100 -0.540 0.000 0.781 235 P CB 1.663 33.105 31.700 -0.430 0.000 0.906 236 A N 2.777 125.384 122.820 -0.355 0.000 2.119 236 A HA 0.300 4.667 4.320 0.078 0.000 0.216 236 A C 1.686 179.184 177.584 -0.143 0.000 1.152 236 A CA 1.353 53.283 52.037 -0.179 0.000 0.708 236 A CB -1.184 17.722 19.000 -0.158 0.000 0.805 236 A HN 0.702 nan 8.150 nan 0.000 0.460 237 G N 0.190 108.876 108.800 -0.189 0.000 2.254 237 G HA2 -0.295 3.712 3.960 0.078 0.000 0.225 237 G HA3 -0.295 3.712 3.960 0.078 0.000 0.225 237 G C 0.506 175.336 174.900 -0.117 0.000 1.003 237 G CA 0.823 45.846 45.100 -0.127 0.000 0.622 237 G HN 0.811 nan 8.290 nan 0.000 0.507 238 D N 0.252 120.575 120.400 -0.129 0.000 2.340 238 D HA 0.437 5.124 4.640 0.078 0.000 0.217 238 D C 1.762 177.996 176.300 -0.110 0.000 1.081 238 D CA 0.839 54.781 54.000 -0.097 0.000 0.842 238 D CB -0.247 40.509 40.800 -0.073 0.000 0.934 238 D HN 1.649 nan 8.370 nan 0.000 0.511 239 G N -0.132 108.573 108.800 -0.158 0.000 2.232 239 G HA2 -0.252 3.755 3.960 0.078 0.000 0.226 239 G HA3 -0.252 3.755 3.960 0.078 0.000 0.226 239 G C 0.550 175.389 174.900 -0.102 0.000 0.996 239 G CA 0.384 45.400 45.100 -0.139 0.000 0.626 239 G HN 0.817 nan 8.290 nan 0.000 0.509 240 T N -1.517 112.945 114.554 -0.154 0.000 2.910 240 T HA 0.818 5.215 4.350 0.078 0.000 0.279 240 T C -0.174 174.265 174.700 -0.434 0.000 0.989 240 T CA -0.668 61.391 62.100 -0.067 0.000 0.968 240 T CB 2.153 70.992 68.868 -0.047 0.000 1.135 240 T HN 0.441 nan 8.240 nan 0.000 0.562 241 F N -0.451 119.200 119.950 -0.498 0.000 2.640 241 F HA 0.624 5.197 4.527 0.077 0.000 0.324 241 F C 0.099 175.303 175.800 -0.994 0.000 1.077 241 F CA -0.929 56.648 58.000 -0.704 0.000 0.965 241 F CB 2.460 41.031 39.000 -0.715 0.000 1.351 241 F HN 0.598 nan 8.300 nan 0.000 0.487 242 Q N 1.188 120.872 119.800 -0.193 0.000 2.359 242 Q HA 0.599 4.986 4.340 0.078 0.000 0.274 242 Q C -1.480 174.752 176.000 0.388 0.000 1.074 242 Q CA -1.234 54.675 55.803 0.176 0.000 0.810 242 Q CB 3.770 32.638 28.738 0.217 0.000 1.342 242 Q HN 0.492 nan 8.270 nan 0.000 0.427 243 K N 1.957 122.645 120.400 0.480 0.000 2.572 243 K HA 0.428 4.795 4.320 0.078 0.000 0.263 243 K C -1.866 174.831 176.600 0.161 0.000 0.932 243 K CA -0.568 55.855 56.287 0.225 0.000 0.838 243 K CB 1.890 34.522 32.500 0.219 0.000 1.366 243 K HN 0.754 nan 8.250 nan 0.000 0.425 244 W N 1.188 122.405 121.300 -0.138 0.000 2.929 244 W HA 0.859 5.566 4.660 0.078 0.000 0.345 244 W C -1.684 174.715 176.519 -0.199 0.000 1.151 244 W CA -1.128 56.005 57.345 -0.353 0.000 1.111 244 W CB 1.375 30.253 29.460 -0.972 0.000 1.449 244 W HN 0.670 nan 8.180 nan 0.000 0.572 245 A N 1.772 124.806 122.820 0.357 0.000 2.520 245 A HA 0.691 5.058 4.320 0.078 0.000 0.298 245 A C -0.961 176.991 177.584 0.614 0.000 1.051 245 A CA -0.413 51.866 52.037 0.404 0.000 0.690 245 A CB 1.520 20.640 19.000 0.200 0.000 1.281 245 A HN 0.963 nan 8.150 nan 0.000 0.402 246 S N 0.030 116.054 115.700 0.539 0.000 2.595 246 S HA 0.907 5.424 4.470 0.078 0.000 0.281 246 S C -0.520 174.060 174.600 -0.034 0.000 1.117 246 S CA -0.124 58.228 58.200 0.254 0.000 0.873 246 S CB 1.389 64.625 63.200 0.060 0.000 1.108 246 S HN 2.159 nan 8.310 nan 0.000 0.477 247 V N -1.107 118.541 119.914 -0.444 0.000 3.049 247 V HA 0.903 5.070 4.120 0.078 0.000 0.309 247 V C -0.182 175.613 176.094 -0.498 0.000 1.148 247 V CA -0.879 61.136 62.300 -0.474 0.000 0.990 247 V CB 1.091 32.507 31.823 -0.678 0.000 1.039 247 V HN 1.413 nan 8.190 nan 0.000 0.430 248 V N 0.730 120.427 119.914 -0.361 0.000 2.509 248 V HA 0.931 5.098 4.120 0.078 0.000 0.284 248 V C -0.239 175.609 176.094 -0.411 0.000 1.047 248 V CA -0.378 61.719 62.300 -0.338 0.000 0.952 248 V CB 1.086 32.788 31.823 -0.203 0.000 0.988 248 V HN 0.911 nan 8.190 nan 0.000 0.469 249 V N 4.984 124.638 119.914 -0.433 0.000 2.888 249 V HA 0.507 4.674 4.120 0.078 0.000 0.309 249 V C -2.580 173.361 176.094 -0.255 0.000 1.114 249 V CA -1.902 60.106 62.300 -0.487 0.000 0.940 249 V CB 2.722 34.050 31.823 -0.826 0.000 1.021 249 V HN 0.844 nan 8.190 nan 0.000 0.426 250 P HA 0.142 nan 4.420 nan 0.000 0.267 250 P C -0.251 177.031 177.300 -0.030 0.000 1.205 250 P CA -0.024 63.046 63.100 -0.050 0.000 0.765 250 P CB 0.402 32.109 31.700 0.012 0.000 0.828 251 L N 3.258 124.473 121.223 -0.013 0.000 2.525 251 L HA 0.163 4.550 4.340 0.078 0.000 0.278 251 L C 1.539 178.441 176.870 0.054 0.000 1.218 251 L CA 1.747 56.606 54.840 0.032 0.000 0.878 251 L CB -0.500 41.579 42.059 0.034 0.000 1.127 251 L HN 0.792 nan 8.230 nan 0.000 0.492 252 G N 3.113 111.965 108.800 0.086 0.000 2.640 252 G HA2 -0.362 3.645 3.960 0.078 0.000 0.226 252 G HA3 -0.362 3.645 3.960 0.078 0.000 0.226 252 G C 0.795 175.759 174.900 0.106 0.000 1.222 252 G CA 0.404 45.557 45.100 0.089 0.000 0.729 252 G HN 0.602 nan 8.290 nan 0.000 0.516 253 K N 2.257 122.716 120.400 0.098 0.000 3.192 253 K HA 0.236 4.602 4.320 0.078 0.000 0.269 253 K C 1.608 178.323 176.600 0.191 0.000 1.270 253 K CA 0.634 56.998 56.287 0.129 0.000 1.249 253 K CB -0.129 32.440 32.500 0.116 0.000 1.528 253 K HN 0.789 nan 8.250 nan 0.000 0.360 254 E N -0.885 119.433 120.200 0.196 0.000 2.372 254 E HA -0.061 4.336 4.350 0.078 0.000 0.201 254 E C 0.971 177.769 176.600 0.330 0.000 0.938 254 E CA -0.077 56.458 56.400 0.225 0.000 0.944 254 E CB 0.195 29.992 29.700 0.163 0.000 0.937 254 E HN 0.153 nan 8.360 nan 0.000 0.495 255 Q N 1.893 121.857 119.800 0.273 0.000 2.364 255 Q HA -0.052 4.335 4.340 0.078 0.000 0.207 255 Q C 1.177 177.303 176.000 0.210 0.000 0.970 255 Q CA 0.938 56.886 55.803 0.242 0.000 0.888 255 Q CB -0.398 28.439 28.738 0.167 0.000 0.951 255 Q HN 0.557 nan 8.270 nan 0.000 0.469 256 N N -1.111 117.703 118.700 0.190 0.000 2.389 256 N HA -0.034 4.752 4.740 0.078 0.000 0.237 256 N C -0.877 174.583 175.510 -0.083 0.000 1.148 256 N CA 0.011 53.093 53.050 0.053 0.000 0.854 256 N CB 0.046 38.519 38.487 -0.025 0.000 1.115 256 N HN 0.048 nan 8.380 nan 0.000 0.492 257 Y N 0.871 121.264 120.300 0.155 0.000 2.376 257 Y HA 0.336 4.933 4.550 0.078 0.000 0.340 257 Y C 0.459 176.599 175.900 0.399 0.000 0.965 257 Y CA -0.793 57.450 58.100 0.239 0.000 1.078 257 Y CB 2.051 40.570 38.460 0.097 0.000 1.193 257 Y HN 0.020 nan 8.280 nan 0.000 0.452 258 T N -0.518 114.352 114.554 0.526 0.000 2.876 258 T HA 0.537 4.933 4.350 0.078 0.000 0.289 258 T C -1.061 173.705 174.700 0.110 0.000 1.014 258 T CA -0.799 61.487 62.100 0.310 0.000 0.986 258 T CB 1.279 70.227 68.868 0.134 0.000 1.021 258 T HN 0.768 nan 8.240 nan 0.000 0.458 259 c N 3.844 122.252 118.600 -0.321 0.000 2.351 259 c HA 0.783 5.400 4.570 0.078 0.000 0.326 259 c C -0.301 173.548 174.090 -0.403 0.000 1.272 259 c CA -0.610 55.239 56.329 -0.800 0.000 1.650 259 c CB 0.092 41.872 42.510 -1.216 0.000 2.257 259 c HN 0.951 nan 8.230 nan 0.000 0.505 260 R N 4.636 124.927 120.500 -0.348 0.000 2.494 260 R HA 0.627 5.014 4.340 0.078 0.000 0.305 260 R C -1.427 174.660 176.300 -0.355 0.000 0.959 260 R CA -0.512 55.392 56.100 -0.325 0.000 0.864 260 R CB 1.902 32.060 30.300 -0.236 0.000 1.159 260 R HN 0.611 nan 8.270 nan 0.000 0.446 261 V N 4.708 124.367 119.914 -0.425 0.000 2.378 261 V HA 0.330 4.496 4.120 0.078 0.000 0.288 261 V C -1.061 174.802 176.094 -0.386 0.000 1.016 261 V CA -0.791 61.326 62.300 -0.305 0.000 0.840 261 V CB 1.034 32.736 31.823 -0.201 0.000 0.994 261 V HN 0.570 nan 8.190 nan 0.000 0.431 262 Y N 4.183 124.429 120.300 -0.090 0.000 2.417 262 Y HA 0.547 5.143 4.550 0.077 0.000 0.336 262 Y C 0.285 176.153 175.900 -0.054 0.000 0.961 262 Y CA -0.329 57.731 58.100 -0.066 0.000 1.215 262 Y CB 0.739 39.154 38.460 -0.074 0.000 1.120 262 Y HN 0.638 nan 8.280 nan 0.000 0.499 263 H N 2.417 121.465 119.070 -0.037 0.000 2.768 263 H HA 0.268 4.871 4.556 0.078 0.000 0.371 263 H C -0.562 174.747 175.328 -0.032 0.000 1.151 263 H CA -0.822 55.175 56.048 -0.085 0.000 1.165 263 H CB 1.962 31.633 29.762 -0.151 0.000 1.722 263 H HN 0.832 nan 8.280 nan 0.000 0.543 264 E N 1.322 121.170 120.200 -0.587 0.000 2.478 264 E HA 0.032 4.428 4.350 0.078 0.000 0.262 264 E C 0.774 177.271 176.600 -0.171 0.000 1.243 264 E CA 1.181 57.337 56.400 -0.408 0.000 1.039 264 E CB 0.049 29.439 29.700 -0.517 0.000 0.983 264 E HN 0.915 nan 8.360 nan 0.000 0.479 265 G N 0.494 109.281 108.800 -0.021 0.000 2.205 265 G HA2 -0.279 3.727 3.960 0.078 0.000 0.269 265 G HA3 -0.279 3.727 3.960 0.078 0.000 0.269 265 G C -0.095 174.892 174.900 0.144 0.000 0.977 265 G CA 0.651 45.823 45.100 0.120 0.000 0.652 265 G HN 0.311 nan 8.290 nan 0.000 0.539 266 L N 0.637 121.929 121.223 0.114 0.000 2.343 266 L HA 0.652 5.039 4.340 0.078 0.000 0.275 266 L C -0.390 176.504 176.870 0.040 0.000 1.056 266 L CA -1.936 52.952 54.840 0.079 0.000 0.804 266 L CB 1.291 43.390 42.059 0.066 0.000 1.203 266 L HN -0.102 nan 8.230 nan 0.000 0.440 267 P HA -0.026 nan 4.420 nan 0.000 0.216 267 P C -1.009 176.296 177.300 0.009 0.000 1.153 267 P CA 0.750 63.860 63.100 0.017 0.000 0.844 267 P CB 0.293 32.001 31.700 0.014 0.000 0.787 268 E N -2.333 117.866 120.200 -0.002 0.000 2.412 268 E HA 0.464 4.860 4.350 0.078 0.000 0.279 268 E C -3.130 173.437 176.600 -0.054 0.000 0.984 268 E CA -2.656 53.736 56.400 -0.014 0.000 0.788 268 E CB 0.615 30.307 29.700 -0.014 0.000 1.277 268 E HN -0.272 nan 8.360 nan 0.000 0.455 269 P HA -0.048 nan 4.420 nan 0.000 0.265 269 P C -0.427 176.737 177.300 -0.228 0.000 1.187 269 P CA -0.037 62.903 63.100 -0.267 0.000 0.766 269 P CB 0.350 31.751 31.700 -0.497 0.000 0.820 270 L N 2.884 123.962 121.223 -0.241 0.000 2.417 270 L HA 0.250 4.637 4.340 0.078 0.000 0.268 270 L C 0.495 177.246 176.870 -0.198 0.000 1.158 270 L CA 0.867 55.606 54.840 -0.167 0.000 0.819 270 L CB 0.562 42.547 42.059 -0.124 0.000 1.112 270 L HN 0.398 nan 8.230 nan 0.000 0.458 271 T N 4.715 119.195 114.554 -0.123 0.000 2.881 271 T HA 0.625 5.022 4.350 0.078 0.000 0.291 271 T C -0.294 174.373 174.700 -0.054 0.000 0.990 271 T CA -0.420 61.617 62.100 -0.105 0.000 0.976 271 T CB 1.561 70.385 68.868 -0.073 0.000 0.970 271 T HN 0.300 nan 8.240 nan 0.000 0.438 272 L N 2.943 124.132 121.223 -0.058 0.000 2.393 272 L HA 0.698 5.085 4.340 0.078 0.000 0.260 272 L C -0.162 176.750 176.870 0.071 0.000 1.002 272 L CA -1.089 53.757 54.840 0.010 0.000 0.818 272 L CB 2.680 44.750 42.059 0.019 0.000 1.369 272 L HN 0.506 nan 8.230 nan 0.000 0.412 273 R N -0.064 120.534 120.500 0.162 0.000 3.076 273 R HA 0.381 4.767 4.340 0.078 0.000 0.239 273 R C -0.786 175.739 176.300 0.374 0.000 1.392 273 R CA -0.738 55.541 56.100 0.299 0.000 1.044 273 R CB 1.412 31.865 30.300 0.255 0.000 1.389 273 R HN 0.593 nan 8.270 nan 0.000 0.498 274 W N 0.000 121.426 121.300 0.209 0.000 2.388 274 W HA 0.000 4.706 4.660 0.077 0.000 0.303 274 W CA 0.000 57.453 57.345 0.180 0.000 1.226 274 W CB 0.000 29.576 29.460 0.193 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535