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 2fz3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQRRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 1 G C 0.000 174.697 174.900 -0.339 0.000 0.946 1 G CA 0.000 44.984 45.100 -0.194 0.000 0.502 2 S N 0.415 115.920 115.700 -0.324 0.000 2.601 2 S HA 0.697 5.181 4.470 0.024 0.000 0.271 2 S C -0.695 173.614 174.600 -0.484 0.000 1.305 2 S CA -0.366 57.672 58.200 -0.271 0.000 1.022 2 S CB 0.613 63.738 63.200 -0.125 0.000 0.940 2 S HN 0.508 nan 8.310 nan 0.000 0.525 3 H N 0.215 119.303 119.070 0.031 0.000 2.928 3 H HA 0.654 5.225 4.556 0.025 0.000 0.371 3 H C -0.568 174.801 175.328 0.069 0.000 1.186 3 H CA -0.650 55.428 56.048 0.050 0.000 1.134 3 H CB 1.971 31.760 29.762 0.045 0.000 1.824 3 H HN 0.707 nan 8.280 nan 0.000 0.554 4 S N 1.117 116.958 115.700 0.235 0.000 2.556 4 S HA 0.604 5.088 4.470 0.024 0.000 0.271 4 S C -0.779 173.952 174.600 0.218 0.000 1.135 4 S CA -0.969 57.345 58.200 0.189 0.000 0.858 4 S CB 2.717 66.001 63.200 0.141 0.000 1.114 4 S HN 0.597 nan 8.310 nan 0.000 0.468 5 M N 2.228 121.956 119.600 0.213 0.000 2.393 5 M HA 0.659 5.153 4.480 0.024 0.000 0.316 5 M C -1.440 174.951 176.300 0.151 0.000 1.087 5 M CA -0.383 55.067 55.300 0.250 0.000 0.937 5 M CB 1.495 34.288 32.600 0.322 0.000 1.668 5 M HN 0.768 nan 8.290 nan 0.000 0.438 6 R N 3.354 123.886 120.500 0.053 0.000 2.673 6 R HA 0.455 4.809 4.340 0.024 0.000 0.281 6 R C -2.094 173.900 176.300 -0.510 0.000 0.991 6 R CA -0.572 55.365 56.100 -0.271 0.000 0.896 6 R CB 1.993 32.020 30.300 -0.455 0.000 1.201 6 R HN 0.730 nan 8.270 nan 0.000 0.457 7 Y N 1.196 121.069 120.300 -0.712 0.000 2.409 7 Y HA 0.501 5.065 4.550 0.023 0.000 0.339 7 Y C -0.266 175.135 175.900 -0.831 0.000 1.033 7 Y CA -0.533 57.189 58.100 -0.629 0.000 1.094 7 Y CB 1.602 39.606 38.460 -0.760 0.000 1.210 7 Y HN 0.365 nan 8.280 nan 0.000 0.456 8 F N 2.995 122.935 119.950 -0.016 0.000 2.499 8 F HA 0.421 4.962 4.527 0.023 0.000 0.333 8 F C -1.175 174.691 175.800 0.109 0.000 1.138 8 F CA -1.157 56.833 58.000 -0.017 0.000 0.945 8 F CB 0.821 39.817 39.000 -0.006 0.000 1.181 8 F HN 0.284 nan 8.300 nan 0.000 0.435 9 Y N 1.124 121.451 120.300 0.044 0.000 2.360 9 Y HA 0.599 5.163 4.550 0.024 0.000 0.337 9 Y C 0.203 175.959 175.900 -0.239 0.000 1.039 9 Y CA -1.921 56.037 58.100 -0.237 0.000 1.109 9 Y CB 1.969 40.308 38.460 -0.200 0.000 1.201 9 Y HN 0.381 nan 8.280 nan 0.000 0.458 10 T N 2.603 117.001 114.554 -0.260 0.000 2.881 10 T HA 0.743 5.107 4.350 0.024 0.000 0.291 10 T C -0.708 173.857 174.700 -0.225 0.000 0.990 10 T CA -0.698 61.307 62.100 -0.159 0.000 0.976 10 T CB 1.108 69.915 68.868 -0.101 0.000 0.970 10 T HN 0.683 nan 8.240 nan 0.000 0.438 11 A N 4.262 127.054 122.820 -0.046 0.000 2.304 11 A HA 0.847 5.181 4.320 0.024 0.000 0.314 11 A C -0.561 177.094 177.584 0.119 0.000 1.187 11 A CA -0.799 51.296 52.037 0.097 0.000 0.810 11 A CB 0.540 19.699 19.000 0.265 0.000 1.183 11 A HN 0.823 nan 8.150 nan 0.000 0.487 12 M N 2.860 122.519 119.600 0.099 0.000 2.142 12 M HA 0.323 4.817 4.480 0.024 0.000 0.299 12 M C 0.282 176.632 176.300 0.083 0.000 0.960 12 M CA -0.284 55.059 55.300 0.072 0.000 0.920 12 M CB 2.199 34.813 32.600 0.025 0.000 1.541 12 M HN 0.738 nan 8.290 nan 0.000 0.429 13 S N 2.895 118.653 115.700 0.097 0.000 2.603 13 S HA 0.711 5.195 4.470 0.024 0.000 0.268 13 S C -0.066 174.558 174.600 0.041 0.000 1.317 13 S CA -0.781 57.471 58.200 0.087 0.000 1.012 13 S CB 0.704 63.981 63.200 0.128 0.000 0.926 13 S HN 0.850 nan 8.310 nan 0.000 0.539 14 R N -0.577 119.944 120.500 0.035 0.000 2.924 14 R HA 0.344 4.698 4.340 0.024 0.000 0.233 14 R C -3.467 172.841 176.300 0.014 0.000 1.685 14 R CA -1.464 54.642 56.100 0.011 0.000 1.462 14 R CB -0.198 30.106 30.300 0.007 0.000 1.542 14 R HN 0.343 nan 8.270 nan 0.000 0.667 15 P HA 0.049 nan 4.420 nan 0.000 0.264 15 P C 0.948 178.254 177.300 0.010 0.000 1.193 15 P CA 1.572 64.684 63.100 0.019 0.000 0.763 15 P CB 0.960 32.674 31.700 0.023 0.000 0.810 16 G N 3.281 112.088 108.800 0.012 0.000 2.176 16 G HA2 -0.290 3.684 3.960 0.024 0.000 0.253 16 G HA3 -0.290 3.684 3.960 0.024 0.000 0.253 16 G C 0.589 175.492 174.900 0.005 0.000 0.979 16 G CA -0.281 44.824 45.100 0.007 0.000 0.641 16 G HN 0.575 nan 8.290 nan 0.000 0.530 17 R N 0.035 120.539 120.500 0.007 0.000 2.698 17 R HA 0.504 4.858 4.340 0.024 0.000 0.422 17 R C 0.955 177.261 176.300 0.010 0.000 1.073 17 R CA 0.342 56.445 56.100 0.005 0.000 1.054 17 R CB 0.697 30.997 30.300 -0.000 0.000 1.373 17 R HN 1.504 nan 8.270 nan 0.000 0.593 18 G N 1.010 109.818 108.800 0.014 0.000 2.685 18 G HA2 -0.198 3.776 3.960 0.024 0.000 0.387 18 G HA3 -0.198 3.776 3.960 0.024 0.000 0.387 18 G C -0.757 174.159 174.900 0.028 0.000 1.324 18 G CA -0.938 44.173 45.100 0.019 0.000 0.878 18 G HN 0.118 nan 8.290 nan 0.000 0.527 19 E N 0.750 120.971 120.200 0.034 0.000 2.374 19 E HA 0.378 4.742 4.350 0.024 0.000 0.260 19 E C -2.007 174.629 176.600 0.061 0.000 1.101 19 E CA -1.214 55.214 56.400 0.047 0.000 0.907 19 E CB 0.285 30.015 29.700 0.049 0.000 1.014 19 E HN 0.256 nan 8.360 nan 0.000 0.427 20 P HA 0.001 nan 4.420 nan 0.000 0.265 20 P C -0.158 177.214 177.300 0.120 0.000 1.193 20 P CA 0.367 63.528 63.100 0.101 0.000 0.765 20 P CB 0.429 32.208 31.700 0.131 0.000 0.823 21 R N 3.249 123.812 120.500 0.104 0.000 2.390 21 R HA 0.398 4.752 4.340 0.024 0.000 0.291 21 R C -1.121 175.280 176.300 0.167 0.000 1.070 21 R CA -0.422 55.743 56.100 0.108 0.000 1.014 21 R CB 0.131 30.457 30.300 0.044 0.000 1.007 21 R HN 0.379 nan 8.270 nan 0.000 0.466 22 F N 5.985 125.961 119.950 0.043 0.000 2.467 22 F HA 0.504 5.044 4.527 0.023 0.000 0.336 22 F C -1.103 174.720 175.800 0.038 0.000 1.123 22 F CA -0.725 57.290 58.000 0.025 0.000 0.964 22 F CB 0.947 39.974 39.000 0.047 0.000 1.136 22 F HN 0.339 nan 8.300 nan 0.000 0.447 23 I N 5.481 125.691 120.570 -0.601 0.000 2.509 23 I HA 0.715 4.900 4.170 0.024 0.000 0.293 23 I C -0.756 174.909 176.117 -0.752 0.000 1.020 23 I CA -0.974 60.060 61.300 -0.443 0.000 1.088 23 I CB 1.976 39.836 38.000 -0.233 0.000 1.267 23 I HN 0.738 nan 8.210 nan 0.000 0.430 24 A N 5.849 128.374 122.820 -0.492 0.000 2.393 24 A HA 0.867 5.201 4.320 0.024 0.000 0.306 24 A C -0.887 176.596 177.584 -0.169 0.000 1.050 24 A CA -0.570 51.236 52.037 -0.386 0.000 0.724 24 A CB 1.734 20.208 19.000 -0.876 0.000 1.248 24 A HN 0.585 nan 8.150 nan 0.000 0.424 25 V N -0.361 119.582 119.914 0.050 0.000 2.876 25 V HA 0.994 5.128 4.120 0.024 0.000 0.312 25 V C 0.102 176.254 176.094 0.096 0.000 1.085 25 V CA -0.134 62.190 62.300 0.041 0.000 0.945 25 V CB 1.506 33.372 31.823 0.071 0.000 1.017 25 V HN 1.484 nan 8.190 nan 0.000 0.428 26 G N 1.740 110.373 108.800 -0.278 0.000 2.452 26 G HA2 0.711 4.685 3.960 0.024 0.000 0.324 26 G HA3 0.711 4.685 3.960 0.024 0.000 0.324 26 G C -2.003 172.603 174.900 -0.490 0.000 1.214 26 G CA -0.662 43.986 45.100 -0.754 0.000 0.947 26 G HN 0.694 nan 8.290 nan 0.000 0.478 27 Y N 0.174 120.454 120.300 -0.033 0.000 2.477 27 Y HA 0.505 5.070 4.550 0.025 0.000 0.347 27 Y C -0.213 175.994 175.900 0.512 0.000 0.981 27 Y CA -0.714 57.598 58.100 0.353 0.000 1.033 27 Y CB 2.940 41.606 38.460 0.344 0.000 1.245 27 Y HN 0.381 nan 8.280 nan 0.000 0.455 28 V N 4.616 124.936 119.914 0.676 0.000 2.357 28 V HA 0.286 4.421 4.120 0.024 0.000 0.284 28 V C -0.213 176.150 176.094 0.449 0.000 1.018 28 V CA -0.705 61.860 62.300 0.441 0.000 0.841 28 V CB 0.897 32.861 31.823 0.235 0.000 0.991 28 V HN 0.994 nan 8.190 nan 0.000 0.437 29 D N 3.438 124.061 120.400 0.372 0.000 3.771 29 D HA -0.240 4.415 4.640 0.024 0.000 0.145 29 D C 0.487 177.013 176.300 0.376 0.000 0.892 29 D CA 1.825 56.018 54.000 0.321 0.000 1.080 29 D CB -0.304 40.696 40.800 0.334 0.000 0.498 29 D HN 0.698 nan 8.370 nan 0.000 0.499 30 D N 0.731 121.378 120.400 0.412 0.000 2.427 30 D HA 0.153 4.808 4.640 0.024 0.000 0.224 30 D C -0.311 176.450 176.300 0.768 0.000 1.157 30 D CA 0.403 54.705 54.000 0.504 0.000 0.828 30 D CB 0.244 41.196 40.800 0.254 0.000 0.974 30 D HN 0.054 nan 8.370 nan 0.000 0.498 31 T N 0.969 115.945 114.554 0.704 0.000 2.809 31 T HA 0.161 4.525 4.350 0.024 0.000 0.296 31 T C 0.034 174.870 174.700 0.228 0.000 1.015 31 T CA -0.553 61.837 62.100 0.484 0.000 0.954 31 T CB 2.349 71.508 68.868 0.486 0.000 0.950 31 T HN -0.031 nan 8.240 nan 0.000 0.450 32 Q N 2.579 122.211 119.800 -0.280 0.000 2.352 32 Q HA 0.264 4.618 4.340 0.024 0.000 0.260 32 Q C -0.145 175.733 176.000 -0.204 0.000 0.976 32 Q CA -0.055 55.309 55.803 -0.732 0.000 0.881 32 Q CB 0.358 28.551 28.738 -0.909 0.000 1.235 32 Q HN 0.831 nan 8.270 nan 0.000 0.419 33 F N 2.101 121.858 119.950 -0.322 0.000 2.819 33 F HA 0.306 4.847 4.527 0.022 0.000 0.325 33 F C -0.480 175.207 175.800 -0.189 0.000 1.041 33 F CA -0.417 57.366 58.000 -0.360 0.000 1.184 33 F CB 0.388 39.065 39.000 -0.539 0.000 1.019 33 F HN 0.178 nan 8.300 nan 0.000 0.590 34 V N 0.466 120.044 119.914 -0.560 0.000 3.049 34 V HA 0.804 4.938 4.120 0.024 0.000 0.309 34 V C -0.836 175.169 176.094 -0.149 0.000 1.148 34 V CA -1.241 60.940 62.300 -0.198 0.000 0.990 34 V CB 1.878 33.663 31.823 -0.063 0.000 1.039 34 V HN 0.552 nan 8.190 nan 0.000 0.430 35 R N 1.978 122.476 120.500 -0.003 0.000 2.808 35 R HA 0.878 5.233 4.340 0.024 0.000 0.272 35 R C -2.130 174.222 176.300 0.086 0.000 0.995 35 R CA -0.678 55.408 56.100 -0.022 0.000 0.917 35 R CB 2.409 32.669 30.300 -0.068 0.000 1.217 35 R HN 0.836 nan 8.270 nan 0.000 0.471 36 F N 1.134 120.976 119.950 -0.179 0.000 2.596 36 F HA 0.432 4.972 4.527 0.022 0.000 0.311 36 F C -1.819 173.908 175.800 -0.122 0.000 1.116 36 F CA -0.601 57.324 58.000 -0.124 0.000 0.957 36 F CB 2.495 41.365 39.000 -0.217 0.000 1.250 36 F HN 0.713 nan 8.300 nan 0.000 0.444 37 D N 2.474 122.465 120.400 -0.680 0.000 2.686 37 D HA 0.190 4.844 4.640 0.024 0.000 0.249 37 D C 0.366 176.327 176.300 -0.565 0.000 1.260 37 D CA -0.015 53.734 54.000 -0.419 0.000 0.910 37 D CB 2.090 42.739 40.800 -0.251 0.000 1.323 37 D HN 0.511 nan 8.370 nan 0.000 0.561 38 S N 2.246 117.822 115.700 -0.207 0.000 2.507 38 S HA -0.124 4.361 4.470 0.024 0.000 0.235 38 S C 0.981 175.541 174.600 -0.066 0.000 0.988 38 S CA 0.666 58.836 58.200 -0.049 0.000 0.944 38 S CB 0.142 63.483 63.200 0.234 0.000 0.762 38 S HN 0.346 nan 8.310 nan 0.000 0.526 39 D N 2.003 122.350 120.400 -0.088 0.000 2.348 39 D HA 0.380 5.035 4.640 0.024 0.000 0.211 39 D C 0.919 177.165 176.300 -0.091 0.000 0.998 39 D CA 0.513 54.473 54.000 -0.066 0.000 0.873 39 D CB -0.093 40.676 40.800 -0.051 0.000 0.925 39 D HN 0.602 nan 8.370 nan 0.000 0.524 40 A N 0.437 123.168 122.820 -0.148 0.000 2.466 40 A HA 0.381 4.715 4.320 0.024 0.000 0.238 40 A C 1.718 179.243 177.584 -0.099 0.000 1.074 40 A CA 0.469 52.423 52.037 -0.138 0.000 0.774 40 A CB 0.404 19.286 19.000 -0.197 0.000 1.015 40 A HN 0.160 nan 8.150 nan 0.000 0.498 41 A N 1.558 124.333 122.820 -0.075 0.000 1.917 41 A HA 0.043 4.378 4.320 0.024 0.000 0.219 41 A C 1.190 178.746 177.584 -0.046 0.000 1.182 41 A CA 2.042 54.047 52.037 -0.052 0.000 0.633 41 A CB -0.353 18.620 19.000 -0.045 0.000 0.819 41 A HN 1.010 nan 8.150 nan 0.000 0.448 42 S N 0.649 116.314 115.700 -0.057 0.000 2.539 42 S HA 0.467 4.952 4.470 0.024 0.000 0.235 42 S C -3.001 171.559 174.600 -0.066 0.000 1.326 42 S CA -1.027 57.149 58.200 -0.041 0.000 1.183 42 S CB 1.388 64.573 63.200 -0.025 0.000 1.073 42 S HN 0.144 nan 8.310 nan 0.000 0.480 43 P HA 0.254 nan 4.420 nan 0.000 0.265 43 P C -0.274 177.016 177.300 -0.017 0.000 1.222 43 P CA -0.064 62.905 63.100 -0.218 0.000 0.767 43 P CB 0.262 31.844 31.700 -0.197 0.000 0.801 44 R N 0.291 120.767 120.500 -0.039 0.000 2.692 44 R HA 0.552 4.906 4.340 0.024 0.000 0.269 44 R C -1.203 175.315 176.300 0.364 0.000 1.030 44 R CA -0.904 55.358 56.100 0.270 0.000 0.882 44 R CB 0.037 30.426 30.300 0.149 0.000 1.250 44 R HN 0.078 nan 8.270 nan 0.000 0.465 45 T N 1.780 116.669 114.554 0.559 0.000 2.834 45 T HA 0.133 4.497 4.350 0.024 0.000 0.298 45 T C -0.447 174.457 174.700 0.339 0.000 0.966 45 T CA -0.012 62.437 62.100 0.581 0.000 1.141 45 T CB 0.406 69.700 68.868 0.710 0.000 0.905 45 T HN 0.398 nan 8.240 nan 0.000 0.535 46 E N 4.025 124.346 120.200 0.202 0.000 2.212 46 E HA 0.330 4.695 4.350 0.024 0.000 0.268 46 E C -2.447 174.154 176.600 0.002 0.000 0.902 46 E CA -2.533 53.842 56.400 -0.042 0.000 0.779 46 E CB 1.692 31.346 29.700 -0.075 0.000 1.172 46 E HN 0.358 nan 8.360 nan 0.000 0.409 47 P HA 0.092 nan 4.420 nan 0.000 0.271 47 P C -0.212 177.042 177.300 -0.076 0.000 1.216 47 P CA -0.217 62.878 63.100 -0.008 0.000 0.776 47 P CB 0.927 32.549 31.700 -0.129 0.000 0.881 48 R N 0.699 121.142 120.500 -0.095 0.000 2.549 48 R HA 0.496 4.850 4.340 0.024 0.000 0.344 48 R C 0.067 176.246 176.300 -0.202 0.000 0.979 48 R CA -0.247 55.765 56.100 -0.147 0.000 1.140 48 R CB 0.734 30.940 30.300 -0.158 0.000 1.377 48 R HN 0.552 nan 8.270 nan 0.000 0.541 49 A N 1.006 123.639 122.820 -0.311 0.000 2.486 49 A HA 0.622 4.956 4.320 0.024 0.000 0.300 49 A C -2.305 174.975 177.584 -0.507 0.000 1.048 49 A CA -1.231 50.510 52.037 -0.494 0.000 0.696 49 A CB 1.999 20.438 19.000 -0.934 0.000 1.278 49 A HN -0.191 nan 8.150 nan 0.000 0.405 50 P HA -0.102 nan 4.420 nan 0.000 0.218 50 P C 1.309 178.561 177.300 -0.080 0.000 1.149 50 P CA 1.259 64.273 63.100 -0.144 0.000 0.817 50 P CB -0.042 31.642 31.700 -0.028 0.000 0.785 51 W N -1.272 120.048 121.300 0.033 0.000 2.699 51 W HA 0.113 4.786 4.660 0.023 0.000 0.249 51 W C 1.074 177.617 176.519 0.039 0.000 1.280 51 W CA -0.112 57.250 57.345 0.028 0.000 1.345 51 W CB -1.153 28.309 29.460 0.002 0.000 1.128 51 W HN -0.085 nan 8.180 nan 0.000 0.642 52 I N 1.673 122.148 120.570 -0.158 0.000 3.226 52 I HA -0.050 4.134 4.170 0.024 0.000 0.277 52 I C 2.189 178.439 176.117 0.222 0.000 1.243 52 I CA 0.982 62.274 61.300 -0.013 0.000 1.459 52 I CB -0.239 37.655 38.000 -0.176 0.000 1.093 52 I HN -0.138 nan 8.210 nan 0.000 0.453 53 E N 0.345 120.647 120.200 0.171 0.000 2.209 53 E HA -0.292 4.072 4.350 0.024 0.000 0.196 53 E C 1.877 178.626 176.600 0.250 0.000 0.993 53 E CA 1.281 57.809 56.400 0.213 0.000 0.819 53 E CB -0.172 29.564 29.700 0.061 0.000 0.745 53 E HN 0.698 nan 8.360 nan 0.000 0.477 54 Q N 1.020 120.938 119.800 0.198 0.000 2.364 54 Q HA -0.060 4.294 4.340 0.024 0.000 0.207 54 Q C 0.152 176.260 176.000 0.180 0.000 0.970 54 Q CA 0.587 56.492 55.803 0.170 0.000 0.888 54 Q CB -0.057 28.766 28.738 0.140 0.000 0.951 54 Q HN 0.068 nan 8.270 nan 0.000 0.469 55 E N 1.966 122.264 120.200 0.163 0.000 2.414 55 E HA 0.132 4.497 4.350 0.024 0.000 0.263 55 E C 0.330 177.079 176.600 0.249 0.000 1.000 55 E CA 0.616 57.020 56.400 0.006 0.000 0.914 55 E CB 0.645 29.920 29.700 -0.709 0.000 0.948 55 E HN 0.368 nan 8.360 nan 0.000 0.444 56 G N 3.020 111.944 108.800 0.206 0.000 2.588 56 G HA2 0.157 4.131 3.960 0.024 0.000 0.278 56 G HA3 0.157 4.131 3.960 0.024 0.000 0.278 56 G C -1.548 173.580 174.900 0.379 0.000 1.307 56 G CA -0.894 44.369 45.100 0.272 0.000 1.016 56 G HN 0.292 nan 8.290 nan 0.000 0.503 57 P HA -0.073 nan 4.420 nan 0.000 0.215 57 P C 1.656 179.121 177.300 0.275 0.000 1.153 57 P CA 0.973 64.263 63.100 0.316 0.000 0.853 57 P CB 0.242 32.061 31.700 0.198 0.000 0.788 58 E N -1.530 118.795 120.200 0.209 0.000 2.153 58 E HA -0.208 4.157 4.350 0.024 0.000 0.194 58 E C 1.977 178.660 176.600 0.137 0.000 0.988 58 E CA 1.044 57.537 56.400 0.156 0.000 0.811 58 E CB -0.822 28.961 29.700 0.138 0.000 0.746 58 E HN 0.422 nan 8.360 nan 0.000 0.466 59 Y N -0.268 120.033 120.300 0.002 0.000 2.133 59 Y HA -0.221 4.342 4.550 0.022 0.000 0.287 59 Y C 1.994 177.752 175.900 -0.237 0.000 1.134 59 Y CA 1.722 59.711 58.100 -0.185 0.000 1.133 59 Y CB -0.481 37.768 38.460 -0.352 0.000 0.987 59 Y HN -0.020 nan 8.280 nan 0.000 0.502 60 W N 0.746 122.191 121.300 0.241 0.000 2.388 60 W HA -0.139 4.532 4.660 0.017 0.000 0.294 60 W C 2.031 178.570 176.519 0.034 0.000 1.212 60 W CA 0.979 58.411 57.345 0.146 0.000 1.271 60 W CB -0.246 29.335 29.460 0.200 0.000 1.126 60 W HN 0.063 nan 8.180 nan 0.000 0.535 61 D N -0.244 120.291 120.400 0.225 0.000 2.149 61 D HA -0.118 4.537 4.640 0.024 0.000 0.201 61 D C 2.066 178.362 176.300 -0.006 0.000 0.972 61 D CA 1.022 55.091 54.000 0.114 0.000 0.835 61 D CB -0.331 40.535 40.800 0.110 0.000 0.966 61 D HN -0.024 nan 8.370 nan 0.000 0.476 62 R N 1.360 121.814 120.500 -0.076 0.000 2.081 62 R HA 0.002 4.356 4.340 0.024 0.000 0.235 62 R C 1.721 177.830 176.300 -0.318 0.000 1.131 62 R CA 1.219 57.213 56.100 -0.177 0.000 0.960 62 R CB -0.643 29.547 30.300 -0.182 0.000 0.856 62 R HN 0.149 nan 8.270 nan 0.000 0.436 63 N N -0.863 117.593 118.700 -0.406 0.000 2.043 63 N HA -0.149 4.605 4.740 0.024 0.000 0.193 63 N C 1.384 176.608 175.510 -0.478 0.000 1.037 63 N CA 2.217 54.933 53.050 -0.557 0.000 0.851 63 N CB -0.172 38.077 38.487 -0.397 0.000 1.027 63 N HN 0.310 nan 8.380 nan 0.000 0.422 64 T N 1.312 115.802 114.554 -0.107 0.000 2.746 64 T HA -0.192 4.173 4.350 0.024 0.000 0.267 64 T C 1.925 176.548 174.700 -0.129 0.000 1.039 64 T CA 1.094 63.208 62.100 0.023 0.000 1.142 64 T CB -0.288 68.701 68.868 0.201 0.000 0.866 64 T HN 0.356 nan 8.240 nan 0.000 0.444 65 Q N 0.436 120.152 119.800 -0.140 0.000 2.077 65 Q HA -0.141 4.214 4.340 0.024 0.000 0.206 65 Q C 2.300 178.150 176.000 -0.250 0.000 0.989 65 Q CA 1.607 57.319 55.803 -0.151 0.000 0.853 65 Q CB -0.354 28.311 28.738 -0.122 0.000 0.907 65 Q HN 0.540 nan 8.270 nan 0.000 0.418 66 I N -0.014 120.325 120.570 -0.385 0.000 2.142 66 I HA -0.277 3.908 4.170 0.024 0.000 0.240 66 I C 1.949 177.773 176.117 -0.488 0.000 1.078 66 I CA 1.141 62.159 61.300 -0.471 0.000 1.343 66 I CB -0.323 37.293 38.000 -0.640 0.000 1.046 66 I HN 0.215 nan 8.210 nan 0.000 0.405 67 F N 1.147 120.781 119.950 -0.526 0.000 2.234 67 F HA -0.125 4.416 4.527 0.024 0.000 0.299 67 F C 2.429 177.669 175.800 -0.933 0.000 1.087 67 F CA 1.057 58.527 58.000 -0.883 0.000 1.340 67 F CB -0.912 37.269 39.000 -1.365 0.000 1.031 67 F HN -0.059 nan 8.300 nan 0.000 0.500 68 K N -0.373 119.758 120.400 -0.448 0.000 2.057 68 K HA -0.115 4.220 4.320 0.024 0.000 0.206 68 K C 2.014 178.503 176.600 -0.184 0.000 1.050 68 K CA 1.811 57.998 56.287 -0.166 0.000 0.935 68 K CB -0.492 31.996 32.500 -0.019 0.000 0.715 68 K HN 0.182 nan 8.250 nan 0.000 0.439 69 T N 1.099 115.523 114.554 -0.217 0.000 2.708 69 T HA -0.114 4.251 4.350 0.024 0.000 0.266 69 T C 1.470 176.030 174.700 -0.234 0.000 1.037 69 T CA 1.499 63.488 62.100 -0.185 0.000 1.146 69 T CB -0.368 68.399 68.868 -0.168 0.000 0.865 69 T HN 0.350 nan 8.240 nan 0.000 0.435 70 N N 0.503 118.986 118.700 -0.362 0.000 2.166 70 N HA -0.112 4.642 4.740 0.024 0.000 0.186 70 N C 1.920 177.054 175.510 -0.627 0.000 1.019 70 N CA 1.437 54.215 53.050 -0.454 0.000 0.856 70 N CB -0.256 37.822 38.487 -0.682 0.000 0.993 70 N HN 0.312 nan 8.380 nan 0.000 0.426 71 T N 1.386 115.462 114.554 -0.796 0.000 2.624 71 T HA -0.185 4.179 4.350 0.024 0.000 0.268 71 T C 1.813 176.458 174.700 -0.092 0.000 1.041 71 T CA 1.190 63.068 62.100 -0.370 0.000 1.159 71 T CB -0.229 68.600 68.868 -0.066 0.000 0.863 71 T HN 0.259 nan 8.240 nan 0.000 0.434 72 Q N 0.461 120.206 119.800 -0.092 0.000 2.079 72 Q HA -0.021 4.334 4.340 0.024 0.000 0.200 72 Q C 2.677 178.657 176.000 -0.033 0.000 0.974 72 Q CA 1.283 57.064 55.803 -0.037 0.000 0.840 72 Q CB -1.137 27.574 28.738 -0.045 0.000 0.898 72 Q HN 0.463 nan 8.270 nan 0.000 0.430 73 T N 0.633 115.146 114.554 -0.068 0.000 2.684 73 T HA -0.152 4.213 4.350 0.024 0.000 0.267 73 T C 1.614 176.251 174.700 -0.105 0.000 1.036 73 T CA 1.283 63.324 62.100 -0.098 0.000 1.148 73 T CB -0.341 68.444 68.868 -0.140 0.000 0.863 73 T HN 0.272 nan 8.240 nan 0.000 0.436 74 Y N 1.170 121.458 120.300 -0.020 0.000 2.373 74 Y HA 0.027 4.592 4.550 0.024 0.000 0.293 74 Y C 2.577 178.522 175.900 0.075 0.000 1.129 74 Y CA 0.771 58.920 58.100 0.082 0.000 1.226 74 Y CB -0.115 38.471 38.460 0.211 0.000 1.000 74 Y HN 0.080 nan 8.280 nan 0.000 0.549 75 R N -0.178 120.420 120.500 0.163 0.000 2.081 75 R HA -0.145 4.210 4.340 0.024 0.000 0.235 75 R C 1.990 178.315 176.300 0.042 0.000 1.131 75 R CA 1.337 57.499 56.100 0.104 0.000 0.960 75 R CB -0.147 30.199 30.300 0.077 0.000 0.856 75 R HN 0.247 nan 8.270 nan 0.000 0.436 76 E N 0.338 120.539 120.200 0.002 0.000 2.072 76 E HA -0.090 4.274 4.350 0.024 0.000 0.191 76 E C 2.060 178.617 176.600 -0.072 0.000 0.985 76 E CA 1.205 57.583 56.400 -0.038 0.000 0.801 76 E CB -0.086 29.584 29.700 -0.048 0.000 0.750 76 E HN 0.169 nan 8.360 nan 0.000 0.452 77 S N 0.996 116.648 115.700 -0.080 0.000 2.383 77 S HA -0.055 4.429 4.470 0.024 0.000 0.227 77 S C 2.146 176.674 174.600 -0.120 0.000 1.026 77 S CA 0.532 58.658 58.200 -0.123 0.000 0.981 77 S CB -0.163 62.939 63.200 -0.163 0.000 0.818 77 S HN 0.168 nan 8.310 nan 0.000 0.472 78 L N 1.009 122.229 121.223 -0.005 0.000 2.042 78 L HA -0.130 4.224 4.340 0.024 0.000 0.210 78 L C 2.735 179.572 176.870 -0.054 0.000 1.076 78 L CA 1.335 56.194 54.840 0.032 0.000 0.749 78 L CB -0.365 41.776 42.059 0.136 0.000 0.893 78 L HN 0.244 nan 8.230 nan 0.000 0.432 79 R N 0.379 120.840 120.500 -0.065 0.000 2.083 79 R HA -0.188 4.166 4.340 0.024 0.000 0.237 79 R C 2.039 178.203 176.300 -0.225 0.000 1.137 79 R CA 2.149 58.190 56.100 -0.099 0.000 0.951 79 R CB -0.256 30.002 30.300 -0.071 0.000 0.851 79 R HN 0.491 nan 8.270 nan 0.000 0.434 80 N N -0.176 118.332 118.700 -0.320 0.000 2.043 80 N HA -0.202 4.552 4.740 0.024 0.000 0.193 80 N C 1.690 176.553 175.510 -1.079 0.000 1.037 80 N CA 1.281 53.957 53.050 -0.623 0.000 0.851 80 N CB -0.141 38.022 38.487 -0.540 0.000 1.027 80 N HN 0.072 nan 8.380 nan 0.000 0.422 81 L N 1.312 122.049 121.223 -0.810 0.000 2.093 81 L HA -0.080 4.274 4.340 0.024 0.000 0.208 81 L C 2.413 179.054 176.870 -0.381 0.000 1.085 81 L CA 1.245 55.648 54.840 -0.728 0.000 0.755 81 L CB -0.536 41.003 42.059 -0.868 0.000 0.904 81 L HN 0.129 nan 8.230 nan 0.000 0.435 82 R N -0.388 119.955 120.500 -0.262 0.000 2.096 82 R HA -0.188 4.166 4.340 0.024 0.000 0.240 82 R C 2.194 178.445 176.300 -0.081 0.000 1.139 82 R CA 1.626 57.660 56.100 -0.110 0.000 0.952 82 R CB -0.717 29.545 30.300 -0.063 0.000 0.854 82 R HN 0.475 nan 8.270 nan 0.000 0.436 83 G N -0.221 108.471 108.800 -0.180 0.000 2.446 83 G HA2 -0.265 3.709 3.960 0.024 0.000 0.217 83 G HA3 -0.265 3.709 3.960 0.024 0.000 0.217 83 G C 0.989 175.868 174.900 -0.035 0.000 1.168 83 G CA 0.745 45.773 45.100 -0.120 0.000 0.771 83 G HN 0.337 nan 8.290 nan 0.000 0.551 84 Y N -0.502 119.696 120.300 -0.171 0.000 2.333 84 Y HA 0.008 4.572 4.550 0.024 0.000 0.290 84 Y C 1.803 177.461 175.900 -0.405 0.000 1.144 84 Y CA -0.073 57.833 58.100 -0.324 0.000 1.228 84 Y CB -0.638 37.531 38.460 -0.485 0.000 0.985 84 Y HN 0.332 nan 8.280 nan 0.000 0.542 85 Y N -0.296 120.052 120.300 0.081 0.000 2.507 85 Y HA 0.191 4.755 4.550 0.024 0.000 0.254 85 Y C 0.384 176.313 175.900 0.049 0.000 1.171 85 Y CA -0.763 57.380 58.100 0.071 0.000 1.238 85 Y CB -0.329 38.185 38.460 0.090 0.000 1.148 85 Y HN 0.076 nan 8.280 nan 0.000 0.525 86 N N 1.130 119.908 118.700 0.129 0.000 2.735 86 N HA -0.231 4.524 4.740 0.024 0.000 0.248 86 N C -0.637 174.931 175.510 0.097 0.000 1.083 86 N CA 0.761 53.865 53.050 0.089 0.000 0.703 86 N CB -1.309 37.223 38.487 0.076 0.000 1.005 86 N HN 0.546 nan 8.380 nan 0.000 0.550 87 Q N 0.275 120.136 119.800 0.102 0.000 2.227 87 Q HA 0.420 4.774 4.340 0.024 0.000 0.245 87 Q C 0.679 176.734 176.000 0.091 0.000 0.926 87 Q CA -0.523 55.343 55.803 0.105 0.000 0.895 87 Q CB 1.109 29.897 28.738 0.083 0.000 1.230 87 Q HN 0.385 nan 8.270 nan 0.000 0.450 88 S N 0.556 116.319 115.700 0.106 0.000 2.593 88 S HA 0.050 4.535 4.470 0.024 0.000 0.269 88 S C 0.488 175.150 174.600 0.104 0.000 1.334 88 S CA -0.481 57.771 58.200 0.086 0.000 1.015 88 S CB 0.810 64.053 63.200 0.072 0.000 0.912 88 S HN 0.676 nan 8.310 nan 0.000 0.541 89 E N 0.792 121.035 120.200 0.073 0.000 2.516 89 E HA 0.030 4.395 4.350 0.024 0.000 0.199 89 E C 1.697 178.339 176.600 0.069 0.000 1.069 89 E CA 0.501 56.944 56.400 0.072 0.000 0.876 89 E CB -0.232 29.495 29.700 0.046 0.000 0.843 89 E HN 0.784 nan 8.360 nan 0.000 0.530 90 A N 1.013 123.872 122.820 0.065 0.000 2.081 90 A HA 0.155 4.490 4.320 0.024 0.000 0.214 90 A C 1.333 178.930 177.584 0.021 0.000 1.158 90 A CA 0.567 52.628 52.037 0.039 0.000 0.724 90 A CB 0.134 19.151 19.000 0.029 0.000 0.826 90 A HN 0.209 nan 8.150 nan 0.000 0.463 91 G N -0.527 108.298 108.800 0.041 0.000 2.451 91 G HA2 0.468 4.443 3.960 0.024 0.000 0.303 91 G HA3 0.468 4.443 3.960 0.024 0.000 0.303 91 G C -0.391 174.398 174.900 -0.185 0.000 1.166 91 G CA -0.155 44.892 45.100 -0.089 0.000 0.884 91 G HN 0.157 nan 8.290 nan 0.000 0.514 92 S N 0.071 115.576 115.700 -0.326 0.000 2.508 92 S HA 0.543 5.028 4.470 0.024 0.000 0.284 92 S C -0.659 173.619 174.600 -0.536 0.000 1.192 92 S CA -0.365 57.675 58.200 -0.268 0.000 1.070 92 S CB 0.961 64.070 63.200 -0.152 0.000 1.004 92 S HN 0.667 nan 8.310 nan 0.000 0.493 93 H N 0.274 119.329 119.070 -0.025 0.000 2.946 93 H HA 0.654 5.224 4.556 0.024 0.000 0.365 93 H C -0.863 174.440 175.328 -0.042 0.000 1.197 93 H CA -0.719 55.275 56.048 -0.090 0.000 1.131 93 H CB 1.284 31.022 29.762 -0.041 0.000 1.849 93 H HN 0.423 nan 8.280 nan 0.000 0.555 94 I N 2.173 122.755 120.570 0.020 0.000 2.499 94 I HA 0.313 4.497 4.170 0.024 0.000 0.288 94 I C -0.861 175.340 176.117 0.139 0.000 1.048 94 I CA -0.433 60.904 61.300 0.060 0.000 1.062 94 I CB 1.898 39.896 38.000 -0.002 0.000 1.238 94 I HN 0.277 nan 8.210 nan 0.000 0.426 95 I N 5.722 126.435 120.570 0.238 0.000 2.377 95 I HA 0.384 4.569 4.170 0.024 0.000 0.293 95 I C -0.403 175.845 176.117 0.218 0.000 0.987 95 I CA -0.398 61.078 61.300 0.294 0.000 1.185 95 I CB 1.537 39.780 38.000 0.404 0.000 1.341 95 I HN 0.515 nan 8.210 nan 0.000 0.455 96 Q N 5.570 125.502 119.800 0.220 0.000 2.365 96 Q HA 0.637 4.992 4.340 0.024 0.000 0.269 96 Q C -0.891 175.264 176.000 0.257 0.000 1.061 96 Q CA -0.898 55.018 55.803 0.189 0.000 0.816 96 Q CB 3.247 32.076 28.738 0.152 0.000 1.325 96 Q HN 0.473 nan 8.270 nan 0.000 0.446 97 R N 2.212 122.857 120.500 0.241 0.000 2.673 97 R HA 0.659 5.013 4.340 0.024 0.000 0.281 97 R C -1.734 174.625 176.300 0.098 0.000 0.991 97 R CA -0.512 55.736 56.100 0.247 0.000 0.896 97 R CB 1.627 32.139 30.300 0.354 0.000 1.201 97 R HN 0.693 nan 8.270 nan 0.000 0.457 98 M N 4.920 124.572 119.600 0.087 0.000 2.267 98 M HA 0.403 4.898 4.480 0.024 0.000 0.289 98 M C -1.946 174.361 176.300 0.012 0.000 1.043 98 M CA -0.703 54.524 55.300 -0.121 0.000 0.928 98 M CB 1.695 34.281 32.600 -0.023 0.000 1.613 98 M HN 0.714 nan 8.290 nan 0.000 0.450 99 Y N 2.289 122.483 120.300 -0.177 0.000 2.597 99 Y HA 0.988 5.552 4.550 0.023 0.000 0.340 99 Y C -0.537 175.412 175.900 0.082 0.000 1.097 99 Y CA -0.323 57.783 58.100 0.010 0.000 1.037 99 Y CB 1.376 39.859 38.460 0.038 0.000 1.305 99 Y HN 0.859 nan 8.280 nan 0.000 0.463 100 G N -0.383 108.649 108.800 0.386 0.000 2.345 100 G HA2 0.412 4.386 3.960 0.024 0.000 0.285 100 G HA3 0.412 4.386 3.960 0.024 0.000 0.285 100 G C -1.667 173.436 174.900 0.338 0.000 1.297 100 G CA -0.478 44.833 45.100 0.353 0.000 0.875 100 G HN 1.573 nan 8.290 nan 0.000 0.506 101 c N -0.712 118.046 118.600 0.262 0.000 2.634 101 c HA 0.880 5.464 4.570 0.024 0.000 0.313 101 c C -1.220 172.983 174.090 0.189 0.000 1.198 101 c CA -1.302 55.149 56.329 0.202 0.000 1.605 101 c CB 1.624 44.206 42.510 0.119 0.000 2.196 101 c HN 0.681 nan 8.230 nan 0.000 0.486 102 D N 2.015 122.514 120.400 0.164 0.000 2.278 102 D HA 0.636 5.290 4.640 0.024 0.000 0.245 102 D C -0.457 175.896 176.300 0.088 0.000 1.052 102 D CA -0.019 54.064 54.000 0.138 0.000 0.834 102 D CB 1.780 42.673 40.800 0.155 0.000 1.194 102 D HN 0.578 nan 8.370 nan 0.000 0.481 103 L N 1.103 122.379 121.223 0.089 0.000 2.331 103 L HA 0.593 4.948 4.340 0.024 0.000 0.275 103 L C 1.220 178.114 176.870 0.040 0.000 1.022 103 L CA -0.991 53.889 54.840 0.066 0.000 0.812 103 L CB 1.753 43.867 42.059 0.092 0.000 1.257 103 L HN 0.315 nan 8.230 nan 0.000 0.435 104 G N 1.065 109.878 108.800 0.021 0.000 2.562 104 G HA2 0.298 4.272 3.960 0.024 0.000 0.275 104 G HA3 0.298 4.272 3.960 0.024 0.000 0.275 104 G C -1.698 173.202 174.900 -0.000 0.000 1.196 104 G CA -0.941 44.160 45.100 0.001 0.000 0.908 104 G HN 0.511 nan 8.290 nan 0.000 0.524 105 P HA -0.060 nan 4.420 nan 0.000 0.236 105 P C 0.548 177.853 177.300 0.008 0.000 1.172 105 P CA 1.135 64.224 63.100 -0.019 0.000 0.759 105 P CB 0.251 31.931 31.700 -0.033 0.000 0.843 106 D N -1.363 119.042 120.400 0.008 0.000 2.355 106 D HA 0.061 4.716 4.640 0.024 0.000 0.206 106 D C 1.444 177.752 176.300 0.014 0.000 1.010 106 D CA 0.944 54.949 54.000 0.008 0.000 0.875 106 D CB -0.613 40.186 40.800 -0.000 0.000 0.966 106 D HN 0.211 nan 8.370 nan 0.000 0.512 107 G N 1.241 110.055 108.800 0.023 0.000 2.143 107 G HA2 -0.209 3.765 3.960 0.024 0.000 0.175 107 G HA3 -0.209 3.765 3.960 0.024 0.000 0.175 107 G C 0.129 175.034 174.900 0.007 0.000 1.004 107 G CA -0.017 45.097 45.100 0.024 0.000 0.671 107 G HN 0.707 nan 8.290 nan 0.000 0.512 108 R N -0.637 119.866 120.500 0.004 0.000 2.758 108 R HA 0.829 5.183 4.340 0.024 0.000 0.265 108 R C 0.150 176.451 176.300 0.002 0.000 1.016 108 R CA -1.137 54.961 56.100 -0.004 0.000 1.040 108 R CB 1.278 31.572 30.300 -0.010 0.000 1.152 108 R HN 0.416 nan 8.270 nan 0.000 0.503 109 L N 2.436 123.656 121.223 -0.005 0.000 2.562 109 L HA -0.008 4.346 4.340 0.024 0.000 0.271 109 L C 0.432 177.300 176.870 -0.004 0.000 1.167 109 L CA 0.200 55.039 54.840 -0.002 0.000 0.917 109 L CB 0.499 42.550 42.059 -0.014 0.000 1.187 109 L HN 0.828 nan 8.230 nan 0.000 0.482 110 L N 5.311 126.538 121.223 0.007 0.000 2.130 110 L HA 0.283 4.637 4.340 0.024 0.000 0.200 110 L C 0.912 177.772 176.870 -0.017 0.000 1.075 110 L CA 1.144 55.985 54.840 0.002 0.000 0.768 110 L CB -0.162 41.907 42.059 0.018 0.000 0.933 110 L HN 0.920 nan 8.230 nan 0.000 0.451 111 R N -2.415 118.071 120.500 -0.023 0.000 2.712 111 R HA 0.586 4.941 4.340 0.024 0.000 0.272 111 R C -0.861 175.362 176.300 -0.128 0.000 1.032 111 R CA -0.457 55.585 56.100 -0.096 0.000 0.874 111 R CB 0.368 30.578 30.300 -0.150 0.000 1.256 111 R HN -0.030 nan 8.270 nan 0.000 0.468 112 G N 0.272 108.952 108.800 -0.200 0.000 2.454 112 G HA2 0.647 4.621 3.960 0.024 0.000 0.329 112 G HA3 0.647 4.621 3.960 0.024 0.000 0.329 112 G C -1.222 173.476 174.900 -0.337 0.000 1.177 112 G CA -0.573 44.447 45.100 -0.133 0.000 0.951 112 G HN 0.549 nan 8.290 nan 0.000 0.485 113 H N 0.144 119.281 119.070 0.111 0.000 2.806 113 H HA 0.443 5.014 4.556 0.024 0.000 0.367 113 H C -1.638 173.799 175.328 0.181 0.000 1.136 113 H CA -0.540 55.580 56.048 0.120 0.000 1.178 113 H CB 3.201 33.025 29.762 0.103 0.000 1.718 113 H HN 0.498 nan 8.280 nan 0.000 0.540 114 D N 2.240 122.818 120.400 0.298 0.000 2.354 114 D HA 0.117 4.772 4.640 0.024 0.000 0.230 114 D C -1.022 175.498 176.300 0.367 0.000 1.361 114 D CA -0.244 53.945 54.000 0.316 0.000 0.992 114 D CB 1.359 42.302 40.800 0.238 0.000 1.409 114 D HN 0.514 nan 8.370 nan 0.000 0.573 115 Q N 1.106 121.110 119.800 0.341 0.000 2.375 115 Q HA 0.631 4.986 4.340 0.024 0.000 0.271 115 Q C -1.081 175.128 176.000 0.348 0.000 1.074 115 Q CA -0.808 55.198 55.803 0.339 0.000 0.808 115 Q CB 2.436 31.331 28.738 0.261 0.000 1.327 115 Q HN 0.236 nan 8.270 nan 0.000 0.441 116 S N 0.408 116.344 115.700 0.394 0.000 2.570 116 S HA 0.895 5.380 4.470 0.024 0.000 0.286 116 S C -1.426 173.408 174.600 0.389 0.000 1.099 116 S CA -0.660 57.786 58.200 0.410 0.000 0.913 116 S CB 1.918 65.428 63.200 0.517 0.000 1.085 116 S HN 0.679 nan 8.310 nan 0.000 0.480 117 A N 1.412 124.435 122.820 0.339 0.000 2.515 117 A HA 0.817 5.151 4.320 0.024 0.000 0.296 117 A C -2.150 175.612 177.584 0.295 0.000 1.094 117 A CA -0.524 51.700 52.037 0.312 0.000 0.718 117 A CB 1.280 20.413 19.000 0.221 0.000 1.307 117 A HN 0.754 nan 8.150 nan 0.000 0.408 118 Y N 0.960 121.324 120.300 0.107 0.000 2.361 118 Y HA 0.437 5.001 4.550 0.024 0.000 0.337 118 Y C -0.322 175.588 175.900 0.017 0.000 0.965 118 Y CA -0.932 57.169 58.100 0.001 0.000 1.091 118 Y CB 1.245 39.638 38.460 -0.111 0.000 1.182 118 Y HN 0.880 nan 8.280 nan 0.000 0.450 119 D N 4.445 124.611 120.400 -0.389 0.000 2.737 119 D HA -0.191 4.463 4.640 0.024 0.000 0.233 119 D C 1.183 177.415 176.300 -0.112 0.000 1.155 119 D CA 1.992 55.808 54.000 -0.307 0.000 0.667 119 D CB -1.147 39.384 40.800 -0.448 0.000 1.060 119 D HN 1.277 nan 8.370 nan 0.000 0.427 120 G N -0.429 108.354 108.800 -0.028 0.000 2.162 120 G HA2 -0.373 3.601 3.960 0.024 0.000 0.260 120 G HA3 -0.373 3.601 3.960 0.024 0.000 0.260 120 G C 0.282 175.210 174.900 0.046 0.000 0.976 120 G CA 0.743 45.852 45.100 0.014 0.000 0.655 120 G HN 0.618 nan 8.290 nan 0.000 0.533 121 K N 0.922 121.365 120.400 0.072 0.000 2.292 121 K HA 0.399 4.733 4.320 0.024 0.000 0.257 121 K C -0.390 176.321 176.600 0.186 0.000 0.940 121 K CA -0.910 55.442 56.287 0.107 0.000 0.811 121 K CB 0.789 33.342 32.500 0.089 0.000 1.120 121 K HN 0.061 nan 8.250 nan 0.000 0.428 122 D N 3.131 123.635 120.400 0.174 0.000 2.533 122 D HA -0.115 4.539 4.640 0.024 0.000 0.236 122 D C -0.090 176.380 176.300 0.283 0.000 1.137 122 D CA 0.911 55.040 54.000 0.214 0.000 0.867 122 D CB 0.627 41.524 40.800 0.162 0.000 1.170 122 D HN 0.565 nan 8.370 nan 0.000 0.474 123 Y N 3.015 123.421 120.300 0.177 0.000 2.697 123 Y HA 0.356 4.920 4.550 0.024 0.000 0.268 123 Y C 0.129 176.105 175.900 0.127 0.000 1.092 123 Y CA 0.050 58.253 58.100 0.172 0.000 1.304 123 Y CB 0.779 39.364 38.460 0.207 0.000 1.446 123 Y HN 0.406 nan 8.280 nan 0.000 0.491 124 I N 0.815 121.515 120.570 0.216 0.000 2.775 124 I HA 0.658 4.842 4.170 0.024 0.000 0.295 124 I C -1.885 174.446 176.117 0.357 0.000 1.287 124 I CA -0.997 60.390 61.300 0.146 0.000 1.029 124 I CB 2.039 40.016 38.000 -0.038 0.000 1.282 124 I HN 0.150 nan 8.210 nan 0.000 0.426 125 A N 6.340 129.399 122.820 0.398 0.000 2.422 125 A HA 0.649 4.984 4.320 0.024 0.000 0.302 125 A C -1.592 176.291 177.584 0.498 0.000 1.041 125 A CA -0.541 51.752 52.037 0.426 0.000 0.708 125 A CB 1.638 20.800 19.000 0.271 0.000 1.257 125 A HN 0.650 nan 8.150 nan 0.000 0.414 126 L N 2.377 123.833 121.223 0.388 0.000 2.410 126 L HA 0.225 4.580 4.340 0.024 0.000 0.273 126 L C 0.095 176.923 176.870 -0.070 0.000 1.144 126 L CA 0.061 54.834 54.840 -0.112 0.000 0.863 126 L CB -0.147 41.749 42.059 -0.272 0.000 1.140 126 L HN 0.701 nan 8.230 nan 0.000 0.463 127 N N 3.359 121.974 118.700 -0.143 0.000 2.371 127 N HA -0.042 4.713 4.740 0.024 0.000 0.243 127 N C 0.805 176.250 175.510 -0.109 0.000 1.287 127 N CA -0.037 52.964 53.050 -0.081 0.000 0.911 127 N CB 0.366 38.807 38.487 -0.076 0.000 1.142 127 N HN 0.696 nan 8.380 nan 0.000 0.451 128 E N 0.165 120.318 120.200 -0.078 0.000 2.209 128 E HA -0.226 4.138 4.350 0.024 0.000 0.196 128 E C 0.353 176.893 176.600 -0.101 0.000 0.993 128 E CA 1.141 57.482 56.400 -0.098 0.000 0.819 128 E CB 0.084 29.741 29.700 -0.072 0.000 0.745 128 E HN 0.569 nan 8.360 nan 0.000 0.477 129 D N 0.139 120.482 120.400 -0.096 0.000 2.350 129 D HA -0.188 4.467 4.640 0.024 0.000 0.216 129 D C 1.086 177.315 176.300 -0.117 0.000 0.968 129 D CA 0.454 54.399 54.000 -0.092 0.000 0.894 129 D CB -0.380 40.373 40.800 -0.079 0.000 0.909 129 D HN 0.371 nan 8.370 nan 0.000 0.520 130 L N -0.786 120.341 121.223 -0.160 0.000 4.040 130 L HA -0.240 4.115 4.340 0.024 0.000 0.410 130 L C 0.397 177.130 176.870 -0.228 0.000 1.187 130 L CA 0.668 55.392 54.840 -0.194 0.000 0.956 130 L CB -2.431 39.554 42.059 -0.124 0.000 2.022 130 L HN 0.093 nan 8.230 nan 0.000 0.897 131 S N -2.436 113.115 115.700 -0.248 0.000 2.679 131 S HA 0.213 4.698 4.470 0.024 0.000 0.258 131 S C 0.404 174.843 174.600 -0.269 0.000 1.068 131 S CA 0.331 58.405 58.200 -0.210 0.000 1.115 131 S CB 1.206 64.338 63.200 -0.113 0.000 1.078 131 S HN 0.604 nan 8.310 nan 0.000 0.603 132 S N 0.013 115.491 115.700 -0.370 0.000 2.618 132 S HA 0.797 5.281 4.470 0.024 0.000 0.277 132 S C -1.871 172.479 174.600 -0.417 0.000 1.138 132 S CA -0.975 57.046 58.200 -0.298 0.000 0.844 132 S CB 1.108 64.254 63.200 -0.091 0.000 1.127 132 S HN 0.349 nan 8.310 nan 0.000 0.474 133 W N 0.259 121.596 121.300 0.062 0.000 2.706 133 W HA 0.639 5.313 4.660 0.023 0.000 0.346 133 W C -0.444 176.097 176.519 0.036 0.000 1.071 133 W CA -0.612 56.778 57.345 0.076 0.000 1.206 133 W CB 1.992 31.515 29.460 0.105 0.000 1.413 133 W HN 0.588 nan 8.180 nan 0.000 0.542 134 T N 2.315 117.044 114.554 0.292 0.000 2.809 134 T HA 0.613 4.978 4.350 0.024 0.000 0.296 134 T C -0.360 174.406 174.700 0.110 0.000 1.015 134 T CA -0.463 61.730 62.100 0.156 0.000 0.954 134 T CB 0.658 69.595 68.868 0.115 0.000 0.950 134 T HN 0.492 nan 8.240 nan 0.000 0.450 135 A N 2.194 125.025 122.820 0.018 0.000 2.290 135 A HA 0.756 5.091 4.320 0.024 0.000 0.310 135 A C 1.373 178.898 177.584 -0.098 0.000 1.202 135 A CA -0.540 51.428 52.037 -0.116 0.000 0.837 135 A CB 0.512 19.396 19.000 -0.194 0.000 1.139 135 A HN 0.945 nan 8.150 nan 0.000 0.509 136 A N 2.100 124.843 122.820 -0.128 0.000 2.014 136 A HA 0.280 4.615 4.320 0.024 0.000 0.218 136 A C 0.674 178.241 177.584 -0.028 0.000 1.163 136 A CA 1.857 53.873 52.037 -0.035 0.000 0.652 136 A CB -0.412 18.606 19.000 0.029 0.000 0.808 136 A HN 0.982 nan 8.150 nan 0.000 0.449 137 D N -5.124 115.223 120.400 -0.089 0.000 2.768 137 D HA 0.208 4.863 4.640 0.024 0.000 0.327 137 D C 0.584 176.801 176.300 -0.138 0.000 1.302 137 D CA 0.271 54.239 54.000 -0.054 0.000 0.897 137 D CB -0.252 40.580 40.800 0.053 0.000 1.420 137 D HN -0.025 nan 8.370 nan 0.000 0.494 138 T N -3.132 111.349 114.554 -0.122 0.000 2.962 138 T HA 0.050 4.415 4.350 0.024 0.000 0.270 138 T C 1.777 176.301 174.700 -0.295 0.000 1.088 138 T CA 1.321 63.314 62.100 -0.178 0.000 1.127 138 T CB -0.554 68.235 68.868 -0.132 0.000 0.883 138 T HN 0.576 nan 8.240 nan 0.000 0.493 139 A N 1.901 124.519 122.820 -0.337 0.000 1.854 139 A HA 0.466 4.801 4.320 0.024 0.000 0.214 139 A C 2.820 180.092 177.584 -0.519 0.000 1.192 139 A CA 1.455 53.190 52.037 -0.504 0.000 0.611 139 A CB -1.380 17.194 19.000 -0.709 0.000 0.832 139 A HN 0.703 nan 8.150 nan 0.000 0.442 140 A N -0.715 121.778 122.820 -0.545 0.000 2.019 140 A HA -0.184 4.150 4.320 0.024 0.000 0.219 140 A C 2.023 179.254 177.584 -0.588 0.000 1.164 140 A CA 1.545 53.046 52.037 -0.893 0.000 0.644 140 A CB -0.563 17.748 19.000 -1.148 0.000 0.805 140 A HN 0.659 nan 8.150 nan 0.000 0.449 141 Q N -0.616 118.927 119.800 -0.428 0.000 2.234 141 Q HA -0.153 4.202 4.340 0.024 0.000 0.206 141 Q C 1.724 177.503 176.000 -0.370 0.000 0.980 141 Q CA 1.149 56.755 55.803 -0.328 0.000 0.869 141 Q CB -0.224 28.370 28.738 -0.239 0.000 0.912 141 Q HN 0.653 nan 8.270 nan 0.000 0.436 142 I N -0.213 120.059 120.570 -0.497 0.000 2.277 142 I HA -0.149 4.036 4.170 0.024 0.000 0.243 142 I C 2.110 177.932 176.117 -0.492 0.000 1.094 142 I CA 1.237 62.221 61.300 -0.528 0.000 1.393 142 I CB -1.532 35.954 38.000 -0.856 0.000 1.078 142 I HN 0.116 nan 8.210 nan 0.000 0.417 143 T N 0.863 115.078 114.554 -0.565 0.000 2.720 143 T HA -0.273 4.091 4.350 0.024 0.000 0.268 143 T C 1.875 176.041 174.700 -0.890 0.000 1.037 143 T CA 1.751 63.425 62.100 -0.710 0.000 1.144 143 T CB -0.272 68.174 68.868 -0.704 0.000 0.864 143 T HN 0.384 nan 8.240 nan 0.000 0.444 144 Q N 0.682 120.078 119.800 -0.674 0.000 2.061 144 Q HA -0.155 4.200 4.340 0.024 0.000 0.204 144 Q C 2.476 178.311 176.000 -0.275 0.000 0.984 144 Q CA 1.410 56.908 55.803 -0.508 0.000 0.846 144 Q CB -0.039 28.525 28.738 -0.291 0.000 0.902 144 Q HN 0.461 nan 8.270 nan 0.000 0.421 145 R N 0.123 120.486 120.500 -0.228 0.000 2.081 145 R HA -0.122 4.233 4.340 0.024 0.000 0.235 145 R C 2.433 178.685 176.300 -0.080 0.000 1.131 145 R CA 1.684 57.712 56.100 -0.120 0.000 0.960 145 R CB -0.096 30.127 30.300 -0.128 0.000 0.856 145 R HN 0.195 nan 8.270 nan 0.000 0.436 146 K N -0.467 119.851 120.400 -0.136 0.000 2.009 146 K HA -0.182 4.153 4.320 0.024 0.000 0.210 146 K C 1.854 178.534 176.600 0.133 0.000 1.049 146 K CA 1.461 57.728 56.287 -0.033 0.000 0.929 146 K CB -0.122 32.327 32.500 -0.086 0.000 0.714 146 K HN 0.222 nan 8.250 nan 0.000 0.440 147 W N 1.622 122.813 121.300 -0.182 0.000 2.402 147 W HA -0.055 4.620 4.660 0.025 0.000 0.286 147 W C 1.745 178.262 176.519 -0.004 0.000 1.221 147 W CA 0.577 57.813 57.345 -0.181 0.000 1.257 147 W CB -0.614 28.528 29.460 -0.531 0.000 1.120 147 W HN 0.237 nan 8.180 nan 0.000 0.551 148 E N -0.120 120.217 120.200 0.228 0.000 2.107 148 E HA -0.094 4.270 4.350 0.024 0.000 0.191 148 E C 2.354 179.040 176.600 0.143 0.000 0.982 148 E CA 1.249 57.785 56.400 0.226 0.000 0.809 148 E CB -0.337 29.471 29.700 0.179 0.000 0.756 148 E HN 0.095 nan 8.360 nan 0.000 0.459 149 A N 1.381 124.261 122.820 0.100 0.000 1.902 149 A HA -0.074 4.260 4.320 0.024 0.000 0.217 149 A C 2.257 179.885 177.584 0.073 0.000 1.181 149 A CA 1.632 53.710 52.037 0.069 0.000 0.623 149 A CB -0.417 18.609 19.000 0.044 0.000 0.818 149 A HN 0.265 nan 8.150 nan 0.000 0.443 150 A N -1.562 121.315 122.820 0.094 0.000 2.278 150 A HA 0.338 4.672 4.320 0.024 0.000 0.212 150 A C 0.984 178.607 177.584 0.065 0.000 1.213 150 A CA 0.288 52.366 52.037 0.067 0.000 0.840 150 A CB -0.396 18.641 19.000 0.063 0.000 0.866 150 A HN 0.476 nan 8.150 nan 0.000 0.489 151 R N -1.448 119.114 120.500 0.103 0.000 3.322 151 R HA -0.166 4.188 4.340 0.024 0.000 0.253 151 R C 0.690 177.050 176.300 0.102 0.000 0.987 151 R CA 0.394 56.559 56.100 0.108 0.000 0.666 151 R CB -2.263 28.076 30.300 0.064 0.000 1.072 151 R HN 0.336 nan 8.270 nan 0.000 0.447 152 V N -0.340 119.662 119.914 0.147 0.000 2.307 152 V HA -0.298 3.836 4.120 0.024 0.000 0.245 152 V C 2.619 178.816 176.094 0.173 0.000 1.045 152 V CA 2.304 64.651 62.300 0.079 0.000 1.024 152 V CB -0.495 31.254 31.823 -0.124 0.000 0.651 152 V HN 0.723 nan 8.190 nan 0.000 0.449 153 A N -0.233 122.788 122.820 0.334 0.000 1.917 153 A HA -0.322 4.012 4.320 0.024 0.000 0.219 153 A C 2.282 179.848 177.584 -0.030 0.000 1.182 153 A CA 2.227 54.278 52.037 0.023 0.000 0.633 153 A CB -0.589 18.282 19.000 -0.214 0.000 0.819 153 A HN 0.663 nan 8.150 nan 0.000 0.448 154 E N -0.384 119.826 120.200 0.017 0.000 2.085 154 E HA -0.271 4.093 4.350 0.024 0.000 0.194 154 E C 2.117 178.721 176.600 0.006 0.000 0.994 154 E CA 1.547 57.949 56.400 0.004 0.000 0.801 154 E CB -0.159 29.552 29.700 0.018 0.000 0.743 154 E HN 0.798 nan 8.360 nan 0.000 0.453 155 Q N -0.579 119.226 119.800 0.009 0.000 2.137 155 Q HA -0.060 4.295 4.340 0.024 0.000 0.198 155 Q C 2.268 178.275 176.000 0.013 0.000 0.960 155 Q CA 0.541 56.345 55.803 0.001 0.000 0.847 155 Q CB 0.097 28.817 28.738 -0.029 0.000 0.915 155 Q HN 0.107 nan 8.270 nan 0.000 0.448 156 R N 0.846 121.343 120.500 -0.005 0.000 2.073 156 R HA -0.094 4.261 4.340 0.024 0.000 0.234 156 R C 2.102 178.445 176.300 0.071 0.000 1.134 156 R CA 1.249 57.360 56.100 0.017 0.000 0.952 156 R CB -0.747 29.540 30.300 -0.023 0.000 0.850 156 R HN 0.262 nan 8.270 nan 0.000 0.433 157 R N 0.740 121.244 120.500 0.007 0.000 2.096 157 R HA -0.131 4.223 4.340 0.024 0.000 0.240 157 R C 2.116 178.433 176.300 0.029 0.000 1.139 157 R CA 1.837 57.936 56.100 -0.001 0.000 0.952 157 R CB -0.320 29.959 30.300 -0.036 0.000 0.854 157 R HN 0.226 nan 8.270 nan 0.000 0.436 158 A N 0.131 122.976 122.820 0.042 0.000 1.883 158 A HA -0.249 4.085 4.320 0.024 0.000 0.217 158 A C 2.066 179.700 177.584 0.084 0.000 1.186 158 A CA 1.602 53.669 52.037 0.049 0.000 0.624 158 A CB -0.986 18.043 19.000 0.048 0.000 0.822 158 A HN 0.680 nan 8.150 nan 0.000 0.444 159 Y N 0.336 120.641 120.300 0.009 0.000 2.133 159 Y HA -0.124 4.439 4.550 0.023 0.000 0.287 159 Y C 1.957 177.901 175.900 0.074 0.000 1.134 159 Y CA 1.927 60.052 58.100 0.042 0.000 1.133 159 Y CB -0.372 38.098 38.460 0.017 0.000 0.987 159 Y HN 0.191 nan 8.280 nan 0.000 0.502 160 L N 0.175 121.421 121.223 0.039 0.000 2.083 160 L HA -0.184 4.171 4.340 0.024 0.000 0.209 160 L C 2.218 179.042 176.870 -0.078 0.000 1.083 160 L CA 1.750 56.570 54.840 -0.032 0.000 0.752 160 L CB -0.453 41.670 42.059 0.107 0.000 0.899 160 L HN 0.311 nan 8.230 nan 0.000 0.433 161 E N -0.673 119.498 120.200 -0.049 0.000 2.299 161 E HA -0.016 4.348 4.350 0.024 0.000 0.193 161 E C 1.711 178.274 176.600 -0.062 0.000 0.998 161 E CA 0.599 56.971 56.400 -0.047 0.000 0.851 161 E CB 0.194 29.876 29.700 -0.030 0.000 0.795 161 E HN 0.546 nan 8.360 nan 0.000 0.492 162 G N 0.843 109.595 108.800 -0.080 0.000 2.508 162 G HA2 0.043 4.017 3.960 0.024 0.000 0.217 162 G HA3 0.043 4.017 3.960 0.024 0.000 0.217 162 G C 1.283 176.122 174.900 -0.102 0.000 2.004 162 G CA -0.343 44.714 45.100 -0.071 0.000 0.750 162 G HN -0.033 nan 8.290 nan 0.000 0.730 163 L N 0.310 121.479 121.223 -0.090 0.000 2.042 163 L HA -0.136 4.218 4.340 0.024 0.000 0.210 163 L C 3.007 179.859 176.870 -0.031 0.000 1.076 163 L CA 1.072 55.917 54.840 0.009 0.000 0.749 163 L CB -0.522 41.676 42.059 0.231 0.000 0.893 163 L HN 0.466 nan 8.230 nan 0.000 0.432 164 c N -0.337 117.983 118.600 -0.465 0.000 2.393 164 c HA -0.173 4.411 4.570 0.024 0.000 0.276 164 c C 2.817 176.887 174.090 -0.034 0.000 1.215 164 c CA 1.158 57.299 56.329 -0.314 0.000 1.743 164 c CB -0.508 41.721 42.510 -0.468 0.000 2.044 164 c HN 0.366 nan 8.230 nan 0.000 0.464 165 V N 0.627 120.495 119.914 -0.077 0.000 2.295 165 V HA -0.216 3.919 4.120 0.024 0.000 0.246 165 V C 2.376 178.427 176.094 -0.071 0.000 1.049 165 V CA 2.483 64.757 62.300 -0.044 0.000 1.024 165 V CB -0.903 30.890 31.823 -0.051 0.000 0.648 165 V HN 0.603 nan 8.190 nan 0.000 0.447 166 E N -1.046 119.087 120.200 -0.112 0.000 2.058 166 E HA -0.274 4.090 4.350 0.024 0.000 0.194 166 E C 2.033 178.455 176.600 -0.296 0.000 0.997 166 E CA 2.085 58.358 56.400 -0.213 0.000 0.801 166 E CB -0.254 29.283 29.700 -0.271 0.000 0.746 166 E HN 0.711 nan 8.360 nan 0.000 0.450 167 W N 0.487 121.650 121.300 -0.229 0.000 2.381 167 W HA -0.129 4.543 4.660 0.020 0.000 0.301 167 W C 2.207 178.291 176.519 -0.725 0.000 1.205 167 W CA 0.102 57.172 57.345 -0.459 0.000 1.285 167 W CB -0.369 28.929 29.460 -0.269 0.000 1.133 167 W HN 0.142 nan 8.180 nan 0.000 0.521 168 L N 1.233 122.394 121.223 -0.103 0.000 2.012 168 L HA -0.182 4.173 4.340 0.024 0.000 0.210 168 L C 2.268 179.058 176.870 -0.133 0.000 1.073 168 L CA 1.920 56.730 54.840 -0.050 0.000 0.748 168 L CB -0.898 41.204 42.059 0.071 0.000 0.891 168 L HN -0.046 nan 8.230 nan 0.000 0.431 169 R N -0.829 119.584 120.500 -0.144 0.000 2.096 169 R HA -0.169 4.186 4.340 0.024 0.000 0.235 169 R C 2.416 178.604 176.300 -0.187 0.000 1.127 169 R CA 1.459 57.469 56.100 -0.149 0.000 0.968 169 R CB -0.475 29.748 30.300 -0.127 0.000 0.861 169 R HN 0.425 nan 8.270 nan 0.000 0.440 170 R N 0.347 120.695 120.500 -0.253 0.000 2.073 170 R HA -0.183 4.171 4.340 0.024 0.000 0.234 170 R C 1.821 178.051 176.300 -0.115 0.000 1.134 170 R CA 1.648 57.613 56.100 -0.225 0.000 0.952 170 R CB -0.244 29.862 30.300 -0.323 0.000 0.850 170 R HN 0.171 nan 8.270 nan 0.000 0.433 171 Y N 0.942 121.177 120.300 -0.108 0.000 2.181 171 Y HA -0.154 4.410 4.550 0.022 0.000 0.288 171 Y C 2.204 177.759 175.900 -0.576 0.000 1.146 171 Y CA 0.828 58.721 58.100 -0.345 0.000 1.164 171 Y CB -0.762 37.445 38.460 -0.421 0.000 0.982 171 Y HN 0.055 nan 8.280 nan 0.000 0.515 172 L N -0.320 120.735 121.223 -0.280 0.000 2.079 172 L HA -0.219 4.135 4.340 0.024 0.000 0.210 172 L C 2.474 179.171 176.870 -0.288 0.000 1.081 172 L CA 1.772 56.397 54.840 -0.359 0.000 0.752 172 L CB -0.379 41.471 42.059 -0.348 0.000 0.896 172 L HN 0.153 nan 8.230 nan 0.000 0.433 173 E N 0.388 120.468 120.200 -0.201 0.000 2.051 173 E HA -0.162 4.202 4.350 0.024 0.000 0.189 173 E C 1.932 178.459 176.600 -0.122 0.000 0.979 173 E CA 1.193 57.510 56.400 -0.139 0.000 0.803 173 E CB -0.016 29.623 29.700 -0.101 0.000 0.761 173 E HN 0.280 nan 8.360 nan 0.000 0.451 174 N N -0.144 118.493 118.700 -0.104 0.000 2.166 174 N HA -0.067 4.687 4.740 0.024 0.000 0.186 174 N C 1.210 176.672 175.510 -0.081 0.000 1.019 174 N CA 1.492 54.528 53.050 -0.024 0.000 0.856 174 N CB -0.395 38.162 38.487 0.116 0.000 0.993 174 N HN 0.270 nan 8.380 nan 0.000 0.426 175 G N 0.696 109.259 108.800 -0.395 0.000 3.707 175 G HA2 0.028 4.003 3.960 0.024 0.000 0.286 175 G HA3 0.028 4.003 3.960 0.024 0.000 0.286 175 G C 1.141 175.817 174.900 -0.373 0.000 1.112 175 G CA -0.279 44.466 45.100 -0.590 0.000 0.861 175 G HN 0.364 nan 8.290 nan 0.000 0.534 176 K N 0.389 120.655 120.400 -0.222 0.000 2.152 176 K HA -0.087 4.247 4.320 0.024 0.000 0.206 176 K C 1.479 178.032 176.600 -0.079 0.000 1.048 176 K CA 1.324 57.522 56.287 -0.149 0.000 0.933 176 K CB -0.100 32.340 32.500 -0.100 0.000 0.721 176 K HN 0.318 nan 8.250 nan 0.000 0.447 177 E N 0.598 120.768 120.200 -0.051 0.000 2.333 177 E HA -0.119 4.245 4.350 0.024 0.000 0.198 177 E C 1.570 178.165 176.600 -0.008 0.000 1.007 177 E CA 1.691 58.085 56.400 -0.011 0.000 0.845 177 E CB 0.074 29.780 29.700 0.010 0.000 0.766 177 E HN 0.729 nan 8.360 nan 0.000 0.507 178 T N -2.136 112.396 114.554 -0.036 0.000 3.138 178 T HA 0.115 4.479 4.350 0.024 0.000 0.245 178 T C 1.940 176.596 174.700 -0.073 0.000 0.982 178 T CA -0.312 61.756 62.100 -0.054 0.000 1.134 178 T CB -0.388 68.475 68.868 -0.008 0.000 1.032 178 T HN -0.016 nan 8.240 nan 0.000 0.442 179 L N 0.882 122.042 121.223 -0.105 0.000 2.201 179 L HA 0.090 4.444 4.340 0.024 0.000 0.212 179 L C 2.153 179.074 176.870 0.085 0.000 1.105 179 L CA 1.207 56.025 54.840 -0.037 0.000 0.775 179 L CB -0.547 41.351 42.059 -0.268 0.000 0.913 179 L HN 0.357 nan 8.230 nan 0.000 0.440 180 Q N -0.166 119.649 119.800 0.025 0.000 2.186 180 Q HA 0.183 4.537 4.340 0.024 0.000 0.241 180 Q C 0.068 176.144 176.000 0.126 0.000 0.849 180 Q CA -0.101 55.764 55.803 0.104 0.000 1.053 180 Q CB 0.734 29.485 28.738 0.021 0.000 1.146 180 Q HN 0.222 nan 8.270 nan 0.000 0.475 181 R N 1.068 121.656 120.500 0.147 0.000 2.360 181 R HA 0.563 4.917 4.340 0.024 0.000 0.318 181 R C -1.292 175.164 176.300 0.260 0.000 0.950 181 R CA -0.239 55.952 56.100 0.151 0.000 0.837 181 R CB 1.121 31.474 30.300 0.090 0.000 1.165 181 R HN 0.092 nan 8.270 nan 0.000 0.458 182 A N 4.269 127.241 122.820 0.253 0.000 2.276 182 A HA 0.270 4.605 4.320 0.024 0.000 0.300 182 A C -0.867 176.906 177.584 0.314 0.000 1.235 182 A CA -0.616 51.620 52.037 0.331 0.000 0.867 182 A CB 0.558 19.699 19.000 0.235 0.000 1.137 182 A HN 0.706 nan 8.150 nan 0.000 0.527 183 D N 5.001 125.636 120.400 0.392 0.000 2.317 183 D HA 0.361 5.015 4.640 0.024 0.000 0.234 183 D C -2.391 174.069 176.300 0.266 0.000 1.112 183 D CA -1.085 53.089 54.000 0.289 0.000 0.840 183 D CB 1.424 42.384 40.800 0.267 0.000 1.078 183 D HN 0.319 nan 8.370 nan 0.000 0.486 184 P HA 0.162 nan 4.420 nan 0.000 0.272 184 P C -2.585 174.744 177.300 0.048 0.000 1.223 184 P CA -1.300 61.861 63.100 0.102 0.000 0.784 184 P CB -0.005 31.764 31.700 0.114 0.000 0.923 185 P HA 0.199 nan 4.420 nan 0.000 0.275 185 P C -0.633 176.735 177.300 0.114 0.000 1.227 185 P CA -0.143 63.011 63.100 0.090 0.000 0.781 185 P CB 0.595 32.254 31.700 -0.069 0.000 0.906 186 K N 1.535 122.038 120.400 0.170 0.000 2.312 186 K HA 0.375 4.709 4.320 0.024 0.000 0.287 186 K C 0.608 177.339 176.600 0.218 0.000 1.062 186 K CA -0.230 56.154 56.287 0.161 0.000 0.934 186 K CB 0.258 32.847 32.500 0.149 0.000 1.027 186 K HN 0.480 nan 8.250 nan 0.000 0.478 187 T N 0.440 115.110 114.554 0.194 0.000 2.885 187 T HA 0.516 4.880 4.350 0.024 0.000 0.285 187 T C -0.574 174.304 174.700 0.297 0.000 1.019 187 T CA -0.925 61.301 62.100 0.211 0.000 1.010 187 T CB 1.289 70.216 68.868 0.099 0.000 1.022 187 T HN 0.805 nan 8.240 nan 0.000 0.466 188 H N -0.862 118.329 119.070 0.202 0.000 2.967 188 H HA 0.600 5.170 4.556 0.024 0.000 0.318 188 H C -2.170 173.345 175.328 0.312 0.000 1.375 188 H CA -0.986 55.185 56.048 0.204 0.000 1.132 188 H CB 1.037 30.890 29.762 0.152 0.000 1.848 188 H HN 0.566 nan 8.280 nan 0.000 0.524 189 V N 2.160 122.285 119.914 0.351 0.000 2.448 189 V HA 0.385 4.520 4.120 0.024 0.000 0.295 189 V C 0.490 176.861 176.094 0.462 0.000 1.025 189 V CA -0.234 62.298 62.300 0.387 0.000 0.859 189 V CB 1.359 33.458 31.823 0.459 0.000 0.988 189 V HN 1.013 nan 8.190 nan 0.000 0.431 190 T N 0.725 115.493 114.554 0.357 0.000 2.944 190 T HA 0.567 4.932 4.350 0.024 0.000 0.284 190 T C -0.640 173.943 174.700 -0.195 0.000 1.010 190 T CA -0.624 61.576 62.100 0.168 0.000 1.025 190 T CB 1.883 70.880 68.868 0.215 0.000 1.079 190 T HN 0.733 nan 8.240 nan 0.000 0.516 191 H N 0.893 119.563 119.070 -0.665 0.000 2.840 191 H HA 0.292 4.862 4.556 0.024 0.000 0.340 191 H C -1.324 173.483 175.328 -0.868 0.000 1.004 191 H CA -0.587 54.919 56.048 -0.902 0.000 1.288 191 H CB 1.148 30.004 29.762 -1.511 0.000 1.607 191 H HN 0.812 nan 8.280 nan 0.000 0.522 192 H N 5.269 123.981 119.070 -0.598 0.000 2.906 192 H HA 0.235 4.805 4.556 0.024 0.000 0.324 192 H C -2.748 172.293 175.328 -0.478 0.000 0.973 192 H CA -1.813 54.006 56.048 -0.381 0.000 1.321 192 H CB 1.970 31.585 29.762 -0.245 0.000 1.535 192 H HN 0.421 nan 8.280 nan 0.000 0.518 193 P HA -0.056 nan 4.420 nan 0.000 0.271 193 P C 1.137 178.355 177.300 -0.137 0.000 1.216 193 P CA -0.125 62.847 63.100 -0.213 0.000 0.776 193 P CB 1.289 32.933 31.700 -0.094 0.000 0.881 194 V N -0.256 119.576 119.914 -0.137 0.000 3.612 194 V HA 0.282 4.416 4.120 0.024 0.000 0.268 194 V C 0.398 176.448 176.094 -0.073 0.000 1.365 194 V CA 0.958 63.198 62.300 -0.100 0.000 1.044 194 V CB -0.222 31.535 31.823 -0.110 0.000 0.820 194 V HN 0.639 nan 8.190 nan 0.000 0.444 195 S N -1.248 114.408 115.700 -0.074 0.000 2.757 195 S HA 0.418 4.902 4.470 0.024 0.000 0.285 195 S C -0.023 174.531 174.600 -0.077 0.000 1.196 195 S CA 0.193 58.362 58.200 -0.051 0.000 0.856 195 S CB 1.158 64.343 63.200 -0.025 0.000 1.212 195 S HN 0.020 nan 8.310 nan 0.000 0.516 196 D N 0.474 120.832 120.400 -0.070 0.000 2.144 196 D HA 0.032 4.686 4.640 0.024 0.000 0.199 196 D C 0.649 176.682 176.300 -0.444 0.000 0.984 196 D CA 1.815 55.694 54.000 -0.202 0.000 0.834 196 D CB -0.221 40.529 40.800 -0.083 0.000 0.955 196 D HN 0.708 nan 8.370 nan 0.000 0.465 197 H N -1.207 117.853 119.070 -0.016 0.000 2.665 197 H HA 0.408 4.978 4.556 0.024 0.000 0.248 197 H C -0.452 174.856 175.328 -0.033 0.000 1.175 197 H CA -0.271 55.769 56.048 -0.014 0.000 0.952 197 H CB 0.821 30.581 29.762 -0.004 0.000 1.883 197 H HN -0.081 nan 8.280 nan 0.000 0.623 198 E N 0.680 120.875 120.200 -0.008 0.000 2.314 198 E HA 0.770 5.135 4.350 0.024 0.000 0.272 198 E C -1.122 175.391 176.600 -0.144 0.000 0.884 198 E CA -1.026 55.334 56.400 -0.066 0.000 0.753 198 E CB 2.847 32.511 29.700 -0.060 0.000 1.213 198 E HN 0.255 nan 8.360 nan 0.000 0.432 199 A N 1.405 124.089 122.820 -0.227 0.000 2.556 199 A HA 0.679 5.014 4.320 0.024 0.000 0.294 199 A C -0.875 176.434 177.584 -0.458 0.000 1.091 199 A CA -0.652 51.152 52.037 -0.389 0.000 0.704 199 A CB 1.922 20.601 19.000 -0.536 0.000 1.300 199 A HN 0.412 nan 8.150 nan 0.000 0.406 200 T N 2.043 116.298 114.554 -0.500 0.000 2.767 200 T HA 0.538 4.903 4.350 0.024 0.000 0.284 200 T C -0.356 174.042 174.700 -0.503 0.000 0.973 200 T CA -0.054 61.793 62.100 -0.421 0.000 0.996 200 T CB 0.266 68.985 68.868 -0.248 0.000 0.927 200 T HN 0.413 nan 8.240 nan 0.000 0.456 201 L N 3.780 124.682 121.223 -0.535 0.000 2.272 201 L HA 0.564 4.918 4.340 0.024 0.000 0.289 201 L C 0.480 177.218 176.870 -0.221 0.000 1.032 201 L CA -0.702 53.871 54.840 -0.445 0.000 0.810 201 L CB 1.093 42.741 42.059 -0.685 0.000 1.205 201 L HN 0.417 nan 8.230 nan 0.000 0.422 202 R N 2.910 123.427 120.500 0.029 0.000 2.393 202 R HA 0.424 4.779 4.340 0.024 0.000 0.315 202 R C -1.275 175.152 176.300 0.212 0.000 0.952 202 R CA -0.454 55.689 56.100 0.071 0.000 0.842 202 R CB 1.621 31.789 30.300 -0.220 0.000 1.163 202 R HN 0.692 nan 8.270 nan 0.000 0.450 203 c N 6.541 125.314 118.600 0.288 0.000 2.285 203 c HA 0.516 5.100 4.570 0.024 0.000 0.335 203 c C -0.939 173.120 174.090 -0.051 0.000 1.267 203 c CA -0.612 55.777 56.329 0.100 0.000 1.762 203 c CB -0.599 41.810 42.510 -0.169 0.000 2.365 203 c HN 0.888 nan 8.230 nan 0.000 0.527 204 W N 4.386 125.645 121.300 -0.069 0.000 2.469 204 W HA 0.608 5.283 4.660 0.024 0.000 0.320 204 W C -0.010 176.526 176.519 0.027 0.000 1.086 204 W CA -0.387 56.936 57.345 -0.037 0.000 1.211 204 W CB 1.440 30.691 29.460 -0.349 0.000 1.298 204 W HN 0.888 nan 8.180 nan 0.000 0.525 205 A N 4.819 127.879 122.820 0.401 0.000 2.335 205 A HA 0.868 5.203 4.320 0.024 0.000 0.304 205 A C -1.438 176.498 177.584 0.585 0.000 1.118 205 A CA -0.591 51.658 52.037 0.352 0.000 0.757 205 A CB 0.572 19.629 19.000 0.096 0.000 1.188 205 A HN 0.679 nan 8.150 nan 0.000 0.460 206 L N 1.441 122.958 121.223 0.489 0.000 2.401 206 L HA 0.715 5.070 4.340 0.024 0.000 0.266 206 L C 1.074 178.114 176.870 0.283 0.000 0.991 206 L CA -0.244 54.823 54.840 0.378 0.000 0.818 206 L CB 2.206 44.435 42.059 0.282 0.000 1.321 206 L HN 1.263 nan 8.230 nan 0.000 0.413 207 G N 1.838 110.711 108.800 0.122 0.000 2.176 207 G HA2 -0.294 3.680 3.960 0.024 0.000 0.252 207 G HA3 -0.294 3.680 3.960 0.024 0.000 0.252 207 G C -0.264 174.710 174.900 0.123 0.000 1.024 207 G CA 0.474 45.615 45.100 0.069 0.000 0.755 207 G HN 0.567 nan 8.290 nan 0.000 0.507 208 F N -1.089 118.931 119.950 0.117 0.000 2.397 208 F HA 0.843 5.385 4.527 0.024 0.000 0.331 208 F C -0.191 175.818 175.800 0.349 0.000 1.090 208 F CA -2.537 55.502 58.000 0.065 0.000 1.065 208 F CB 1.090 39.906 39.000 -0.307 0.000 1.184 208 F HN 0.154 nan 8.300 nan 0.000 0.499 209 Y N 3.838 124.410 120.300 0.453 0.000 2.479 209 Y HA 0.528 5.093 4.550 0.025 0.000 0.338 209 Y C -2.850 173.380 175.900 0.551 0.000 1.055 209 Y CA -2.602 55.798 58.100 0.501 0.000 1.023 209 Y CB 2.415 41.078 38.460 0.338 0.000 1.287 209 Y HN 0.520 nan 8.280 nan 0.000 0.447 210 P HA 0.195 nan 4.420 nan 0.000 0.289 210 P C -0.111 177.171 177.300 -0.030 0.000 1.299 210 P CA 0.340 63.024 63.100 -0.693 0.000 0.766 210 P CB 0.915 32.234 31.700 -0.635 0.000 1.226 211 A N -0.908 121.667 122.820 -0.410 0.000 2.015 211 A HA -0.126 4.208 4.320 0.024 0.000 0.219 211 A C 1.142 178.729 177.584 0.005 0.000 1.163 211 A CA 1.106 52.866 52.037 -0.462 0.000 0.646 211 A CB -1.183 17.112 19.000 -1.175 0.000 0.806 211 A HN 0.598 nan 8.150 nan 0.000 0.448 212 E N -0.014 120.134 120.200 -0.086 0.000 2.493 212 E HA 0.378 4.742 4.350 0.024 0.000 0.255 212 E C -0.568 176.005 176.600 -0.046 0.000 0.999 212 E CA 0.464 56.812 56.400 -0.088 0.000 0.934 212 E CB -0.093 29.518 29.700 -0.148 0.000 0.940 212 E HN 0.413 nan 8.360 nan 0.000 0.473 213 I N 3.123 123.653 120.570 -0.067 0.000 2.908 213 I HA 0.306 4.491 4.170 0.024 0.000 0.300 213 I C -1.359 174.690 176.117 -0.112 0.000 1.385 213 I CA -0.396 60.834 61.300 -0.116 0.000 1.004 213 I CB 2.287 40.056 38.000 -0.384 0.000 1.309 213 I HN 0.441 nan 8.210 nan 0.000 0.449 214 T N 6.831 121.322 114.554 -0.106 0.000 2.809 214 T HA 0.590 4.954 4.350 0.024 0.000 0.284 214 T C -0.993 173.654 174.700 -0.089 0.000 0.992 214 T CA -0.354 61.696 62.100 -0.083 0.000 0.957 214 T CB 1.212 70.043 68.868 -0.062 0.000 0.942 214 T HN 0.175 nan 8.240 nan 0.000 0.439 215 L N 4.243 125.415 121.223 -0.085 0.000 2.325 215 L HA 0.655 5.009 4.340 0.024 0.000 0.281 215 L C 0.400 177.233 176.870 -0.062 0.000 1.004 215 L CA -0.247 54.534 54.840 -0.098 0.000 0.823 215 L CB 1.604 43.603 42.059 -0.100 0.000 1.236 215 L HN 0.848 nan 8.230 nan 0.000 0.415 216 T N -1.321 113.193 114.554 -0.068 0.000 2.893 216 T HA 0.562 4.926 4.350 0.024 0.000 0.293 216 T C -1.008 173.696 174.700 0.007 0.000 1.027 216 T CA -0.708 61.403 62.100 0.019 0.000 0.988 216 T CB 0.876 69.770 68.868 0.043 0.000 1.043 216 T HN 0.308 nan 8.240 nan 0.000 0.461 217 W N 1.588 122.975 121.300 0.145 0.000 2.390 217 W HA 0.525 5.200 4.660 0.024 0.000 0.312 217 W C 0.405 177.041 176.519 0.195 0.000 1.123 217 W CA -0.552 56.908 57.345 0.192 0.000 1.202 217 W CB 1.504 31.076 29.460 0.186 0.000 1.251 217 W HN 0.598 nan 8.180 nan 0.000 0.511 218 Q N 2.801 122.913 119.800 0.519 0.000 2.342 218 Q HA 0.469 4.823 4.340 0.024 0.000 0.267 218 Q C -0.610 175.496 176.000 0.177 0.000 1.038 218 Q CA -1.243 54.742 55.803 0.303 0.000 0.832 218 Q CB 2.769 31.669 28.738 0.271 0.000 1.323 218 Q HN 0.386 nan 8.270 nan 0.000 0.448 219 R N 2.192 122.656 120.500 -0.061 0.000 2.360 219 R HA 0.144 4.499 4.340 0.024 0.000 0.318 219 R C -1.038 175.146 176.300 -0.194 0.000 0.950 219 R CA -0.149 55.705 56.100 -0.409 0.000 0.837 219 R CB 0.575 30.480 30.300 -0.658 0.000 1.165 219 R HN 0.642 nan 8.270 nan 0.000 0.458 220 D N 3.668 123.979 120.400 -0.148 0.000 2.772 220 D HA -0.185 4.469 4.640 0.024 0.000 0.233 220 D C 0.715 177.006 176.300 -0.015 0.000 1.143 220 D CA 1.818 55.784 54.000 -0.058 0.000 0.700 220 D CB -1.209 39.554 40.800 -0.062 0.000 1.076 220 D HN 1.080 nan 8.370 nan 0.000 0.430 221 G N -0.144 108.668 108.800 0.019 0.000 2.159 221 G HA2 -0.358 3.616 3.960 0.024 0.000 0.256 221 G HA3 -0.358 3.616 3.960 0.024 0.000 0.256 221 G C 0.028 174.928 174.900 0.001 0.000 0.977 221 G CA 0.542 45.659 45.100 0.029 0.000 0.652 221 G HN 0.616 nan 8.290 nan 0.000 0.531 222 E N 0.800 120.999 120.200 -0.001 0.000 2.158 222 E HA 0.424 4.788 4.350 0.024 0.000 0.271 222 E C -0.703 175.909 176.600 0.021 0.000 0.911 222 E CA -0.907 55.491 56.400 -0.004 0.000 0.767 222 E CB 0.651 30.344 29.700 -0.012 0.000 1.120 222 E HN 0.150 nan 8.360 nan 0.000 0.405 223 D N 3.111 123.524 120.400 0.021 0.000 2.525 223 D HA -0.053 4.602 4.640 0.024 0.000 0.235 223 D C -0.065 176.281 176.300 0.076 0.000 1.137 223 D CA 0.703 54.734 54.000 0.052 0.000 0.868 223 D CB 0.677 41.491 40.800 0.024 0.000 1.180 223 D HN 0.318 nan 8.370 nan 0.000 0.465 224 Q N 1.650 121.528 119.800 0.131 0.000 2.302 224 Q HA 0.103 4.458 4.340 0.024 0.000 0.332 224 Q C 0.907 176.980 176.000 0.121 0.000 0.913 224 Q CA -0.099 55.788 55.803 0.139 0.000 1.098 224 Q CB 0.268 29.137 28.738 0.219 0.000 1.236 224 Q HN 0.436 nan 8.270 nan 0.000 0.436 225 T N 0.217 114.821 114.554 0.084 0.000 2.665 225 T HA -0.220 4.144 4.350 0.024 0.000 0.268 225 T C 1.622 176.355 174.700 0.054 0.000 1.035 225 T CA 1.569 63.708 62.100 0.065 0.000 1.151 225 T CB 0.163 69.054 68.868 0.038 0.000 0.862 225 T HN 0.209 nan 8.240 nan 0.000 0.438 226 Q N 0.716 120.543 119.800 0.045 0.000 2.472 226 Q HA -0.028 4.326 4.340 0.024 0.000 0.208 226 Q C 1.170 177.192 176.000 0.037 0.000 0.958 226 Q CA 0.884 56.707 55.803 0.034 0.000 0.932 226 Q CB -0.044 28.709 28.738 0.026 0.000 1.007 226 Q HN 0.485 nan 8.270 nan 0.000 0.508 227 D N -1.375 119.056 120.400 0.053 0.000 2.417 227 D HA 0.059 4.714 4.640 0.024 0.000 0.207 227 D C -0.298 176.030 176.300 0.047 0.000 1.075 227 D CA 0.249 54.276 54.000 0.046 0.000 0.851 227 D CB 0.522 41.357 40.800 0.059 0.000 0.976 227 D HN 0.032 nan 8.370 nan 0.000 0.505 228 T N 1.555 116.158 114.554 0.082 0.000 2.749 228 T HA 0.128 4.493 4.350 0.024 0.000 0.295 228 T C 0.179 174.931 174.700 0.086 0.000 0.936 228 T CA -0.288 61.882 62.100 0.117 0.000 1.060 228 T CB 1.949 70.940 68.868 0.204 0.000 0.904 228 T HN -0.027 nan 8.240 nan 0.000 0.500 229 E N 3.003 123.263 120.200 0.101 0.000 2.223 229 E HA 0.318 4.682 4.350 0.024 0.000 0.282 229 E C -1.158 175.462 176.600 0.033 0.000 1.046 229 E CA -0.615 55.834 56.400 0.083 0.000 0.857 229 E CB 0.437 30.234 29.700 0.161 0.000 1.055 229 E HN 0.330 nan 8.360 nan 0.000 0.409 230 L N 6.942 128.096 121.223 -0.115 0.000 2.377 230 L HA 0.243 4.597 4.340 0.024 0.000 0.270 230 L C -0.741 175.901 176.870 -0.380 0.000 0.991 230 L CA -0.798 53.914 54.840 -0.213 0.000 0.851 230 L CB 1.435 43.439 42.059 -0.092 0.000 1.218 230 L HN 0.419 nan 8.230 nan 0.000 0.420 231 V N 1.248 120.723 119.914 -0.731 0.000 3.003 231 V HA 0.392 4.526 4.120 0.024 0.000 0.305 231 V C 0.468 176.343 176.094 -0.365 0.000 1.078 231 V CA -0.713 61.190 62.300 -0.662 0.000 1.083 231 V CB 0.995 32.196 31.823 -1.037 0.000 1.039 231 V HN 0.879 nan 8.190 nan 0.000 0.481 232 E N 1.607 121.666 120.200 -0.236 0.000 2.414 232 E HA 0.107 4.472 4.350 0.024 0.000 0.263 232 E C -0.079 176.473 176.600 -0.079 0.000 1.000 232 E CA -0.296 56.028 56.400 -0.126 0.000 0.914 232 E CB 0.508 30.157 29.700 -0.085 0.000 0.948 232 E HN 0.900 nan 8.360 nan 0.000 0.444 233 T N 5.614 120.159 114.554 -0.015 0.000 2.871 233 T HA 0.012 4.377 4.350 0.024 0.000 0.296 233 T C 0.069 174.845 174.700 0.127 0.000 0.998 233 T CA 0.322 62.477 62.100 0.092 0.000 1.162 233 T CB -0.043 68.888 68.868 0.104 0.000 0.947 233 T HN 0.436 nan 8.240 nan 0.000 0.536 234 R N 3.374 123.986 120.500 0.186 0.000 2.670 234 R HA 0.585 4.939 4.340 0.024 0.000 0.289 234 R C -3.206 173.216 176.300 0.202 0.000 0.965 234 R CA -2.560 53.645 56.100 0.175 0.000 0.899 234 R CB 1.311 31.674 30.300 0.104 0.000 1.173 234 R HN 0.252 nan 8.270 nan 0.000 0.456 235 P HA 0.073 nan 4.420 nan 0.000 0.276 235 P C -0.077 177.121 177.300 -0.170 0.000 1.230 235 P CA -0.151 62.822 63.100 -0.211 0.000 0.776 235 P CB 1.619 33.227 31.700 -0.155 0.000 0.888 236 A N 3.141 125.804 122.820 -0.261 0.000 2.067 236 A HA 0.296 4.630 4.320 0.024 0.000 0.217 236 A C 1.650 179.161 177.584 -0.122 0.000 1.156 236 A CA 1.335 53.288 52.037 -0.139 0.000 0.683 236 A CB -1.198 17.722 19.000 -0.132 0.000 0.808 236 A HN 0.691 nan 8.150 nan 0.000 0.455 237 G N -0.140 108.558 108.800 -0.171 0.000 2.179 237 G HA2 -0.217 3.757 3.960 0.024 0.000 0.220 237 G HA3 -0.217 3.757 3.960 0.024 0.000 0.220 237 G C 0.064 174.896 174.900 -0.113 0.000 0.990 237 G CA 0.672 45.700 45.100 -0.120 0.000 0.646 237 G HN 0.853 nan 8.290 nan 0.000 0.517 238 D N -0.504 119.816 120.400 -0.134 0.000 2.623 238 D HA 0.343 4.998 4.640 0.024 0.000 0.252 238 D C 1.204 177.434 176.300 -0.117 0.000 1.294 238 D CA 0.307 54.245 54.000 -0.102 0.000 0.824 238 D CB -0.192 40.562 40.800 -0.075 0.000 1.070 238 D HN 1.080 nan 8.370 nan 0.000 0.487 239 R N -1.251 119.152 120.500 -0.161 0.000 3.428 239 R HA -0.233 4.122 4.340 0.024 0.000 0.404 239 R C -0.388 175.779 176.300 -0.221 0.000 0.489 239 R CA 1.723 57.734 56.100 -0.147 0.000 1.482 239 R CB -2.854 27.380 30.300 -0.110 0.000 1.960 239 R HN 0.334 nan 8.270 nan 0.000 0.331 240 T N -1.399 112.995 114.554 -0.267 0.000 2.862 240 T HA 0.703 5.067 4.350 0.024 0.000 0.276 240 T C 0.035 174.326 174.700 -0.681 0.000 0.974 240 T CA -0.421 61.532 62.100 -0.245 0.000 0.966 240 T CB 0.964 69.778 68.868 -0.091 0.000 1.072 240 T HN 0.204 nan 8.240 nan 0.000 0.538 241 F N -0.379 119.290 119.950 -0.468 0.000 2.611 241 F HA 0.582 5.124 4.527 0.024 0.000 0.324 241 F C 0.315 175.581 175.800 -0.890 0.000 1.061 241 F CA -1.015 56.578 58.000 -0.678 0.000 0.954 241 F CB 2.429 40.976 39.000 -0.756 0.000 1.301 241 F HN 0.570 nan 8.300 nan 0.000 0.482 242 Q N 1.245 120.959 119.800 -0.143 0.000 2.397 242 Q HA 0.642 4.996 4.340 0.024 0.000 0.275 242 Q C -1.406 174.823 176.000 0.383 0.000 1.090 242 Q CA -1.283 54.643 55.803 0.205 0.000 0.809 242 Q CB 3.731 32.626 28.738 0.261 0.000 1.362 242 Q HN 0.520 nan 8.270 nan 0.000 0.431 243 K N 1.684 122.376 120.400 0.488 0.000 2.562 243 K HA 0.465 4.800 4.320 0.024 0.000 0.267 243 K C -1.975 174.718 176.600 0.155 0.000 0.938 243 K CA -0.605 55.820 56.287 0.230 0.000 0.840 243 K CB 1.910 34.547 32.500 0.229 0.000 1.390 243 K HN 0.763 nan 8.250 nan 0.000 0.428 244 W N 1.150 122.354 121.300 -0.160 0.000 3.031 244 W HA 0.821 5.495 4.660 0.024 0.000 0.337 244 W C -1.842 174.554 176.519 -0.205 0.000 1.187 244 W CA -1.099 56.025 57.345 -0.370 0.000 1.166 244 W CB 1.365 30.215 29.460 -1.015 0.000 1.437 244 W HN 0.661 nan 8.180 nan 0.000 0.551 245 A N 1.543 124.539 122.820 0.293 0.000 2.356 245 A HA 0.866 5.201 4.320 0.024 0.000 0.310 245 A C -1.288 176.671 177.584 0.625 0.000 1.075 245 A CA -0.600 51.661 52.037 0.372 0.000 0.746 245 A CB 1.268 20.407 19.000 0.232 0.000 1.221 245 A HN 1.224 nan 8.150 nan 0.000 0.443 246 A N 1.280 124.406 122.820 0.509 0.000 2.386 246 A HA 0.808 5.143 4.320 0.024 0.000 0.311 246 A C -1.127 176.420 177.584 -0.060 0.000 1.068 246 A CA -0.642 51.516 52.037 0.201 0.000 0.743 246 A CB 1.650 20.709 19.000 0.099 0.000 1.258 246 A HN 1.893 nan 8.150 nan 0.000 0.429 247 V N 2.640 122.280 119.914 -0.458 0.000 2.789 247 V HA 0.584 4.718 4.120 0.024 0.000 0.311 247 V C -0.886 174.912 176.094 -0.494 0.000 1.073 247 V CA -0.488 61.528 62.300 -0.472 0.000 0.921 247 V CB 2.165 33.609 31.823 -0.631 0.000 1.009 247 V HN 0.786 nan 8.190 nan 0.000 0.426 248 V N 6.948 126.663 119.914 -0.330 0.000 2.406 248 V HA 0.516 4.650 4.120 0.024 0.000 0.272 248 V C 0.057 175.943 176.094 -0.346 0.000 1.043 248 V CA -0.101 62.012 62.300 -0.312 0.000 0.915 248 V CB 1.360 33.071 31.823 -0.185 0.000 0.988 248 V HN 0.835 nan 8.190 nan 0.000 0.466 249 V N 3.894 123.554 119.914 -0.422 0.000 2.864 249 V HA 0.767 4.902 4.120 0.024 0.000 0.314 249 V C -2.824 173.161 176.094 -0.181 0.000 1.073 249 V CA -2.978 59.072 62.300 -0.416 0.000 0.956 249 V CB 2.048 33.393 31.823 -0.797 0.000 1.023 249 V HN 0.656 nan 8.190 nan 0.000 0.435 250 P HA 0.273 nan 4.420 nan 0.000 0.271 250 P C -0.108 177.213 177.300 0.035 0.000 1.220 250 P CA 0.238 63.350 63.100 0.019 0.000 0.768 250 P CB 0.647 32.388 31.700 0.069 0.000 0.848 251 S N 2.365 118.094 115.700 0.048 0.000 2.546 251 S HA 0.295 4.780 4.470 0.024 0.000 0.290 251 S C 1.625 176.292 174.600 0.112 0.000 1.290 251 S CA 1.329 59.568 58.200 0.064 0.000 1.069 251 S CB -0.597 62.613 63.200 0.017 0.000 0.846 251 S HN 0.899 nan 8.310 nan 0.000 0.495 252 G N 3.110 111.982 108.800 0.120 0.000 2.234 252 G HA2 -0.222 3.752 3.960 0.024 0.000 0.235 252 G HA3 -0.222 3.752 3.960 0.024 0.000 0.235 252 G C 0.328 175.311 174.900 0.137 0.000 0.997 252 G CA 0.227 45.402 45.100 0.126 0.000 0.623 252 G HN 0.666 nan 8.290 nan 0.000 0.514 253 E N 0.183 120.472 120.200 0.148 0.000 2.465 253 E HA 0.262 4.626 4.350 0.024 0.000 0.195 253 E C 1.582 178.344 176.600 0.271 0.000 1.028 253 E CA 0.007 56.522 56.400 0.191 0.000 0.899 253 E CB 0.198 30.022 29.700 0.206 0.000 1.032 253 E HN 0.544 nan 8.360 nan 0.000 0.468 254 E N 0.693 121.032 120.200 0.231 0.000 2.160 254 E HA -0.191 4.173 4.350 0.024 0.000 0.195 254 E C 1.642 178.451 176.600 0.349 0.000 0.991 254 E CA 0.922 57.485 56.400 0.271 0.000 0.810 254 E CB 0.126 30.035 29.700 0.348 0.000 0.742 254 E HN 0.085 nan 8.360 nan 0.000 0.466 255 Q N -0.105 119.859 119.800 0.273 0.000 2.378 255 Q HA 0.029 4.384 4.340 0.024 0.000 0.205 255 Q C 1.534 177.658 176.000 0.205 0.000 0.954 255 Q CA 0.625 56.561 55.803 0.221 0.000 0.901 255 Q CB 0.049 28.872 28.738 0.142 0.000 0.981 255 Q HN 0.272 nan 8.270 nan 0.000 0.483 256 R N -0.631 120.001 120.500 0.219 0.000 2.316 256 R HA -0.022 4.332 4.340 0.024 0.000 0.202 256 R C -0.126 176.196 176.300 0.038 0.000 1.029 256 R CA 0.371 56.535 56.100 0.106 0.000 1.018 256 R CB 0.185 30.508 30.300 0.038 0.000 0.888 256 R HN 0.167 nan 8.270 nan 0.000 0.471 257 Y N -0.060 120.345 120.300 0.175 0.000 2.409 257 Y HA 0.215 4.780 4.550 0.024 0.000 0.339 257 Y C 0.401 176.538 175.900 0.395 0.000 1.033 257 Y CA -0.742 57.520 58.100 0.271 0.000 1.094 257 Y CB 2.061 40.625 38.460 0.172 0.000 1.210 257 Y HN -0.149 nan 8.280 nan 0.000 0.456 258 T N -0.773 114.113 114.554 0.554 0.000 2.921 258 T HA 0.400 4.764 4.350 0.024 0.000 0.297 258 T C -1.044 173.569 174.700 -0.144 0.000 1.013 258 T CA -0.803 61.412 62.100 0.192 0.000 0.990 258 T CB 0.725 69.587 68.868 -0.011 0.000 1.023 258 T HN 0.788 nan 8.240 nan 0.000 0.447 259 c N 4.945 123.135 118.600 -0.684 0.000 2.369 259 c HA 0.587 5.172 4.570 0.024 0.000 0.358 259 c C -0.231 173.422 174.090 -0.729 0.000 1.274 259 c CA -0.274 55.437 56.329 -1.030 0.000 1.935 259 c CB -0.886 40.807 42.510 -1.363 0.000 2.431 259 c HN 0.986 nan 8.230 nan 0.000 0.545 260 H N 4.386 123.275 119.070 -0.302 0.000 2.505 260 H HA 0.517 5.088 4.556 0.024 0.000 0.338 260 H C -0.822 174.410 175.328 -0.160 0.000 1.057 260 H CA -0.375 55.573 56.048 -0.166 0.000 1.202 260 H CB 1.744 31.446 29.762 -0.100 0.000 1.466 260 H HN 0.501 nan 8.280 nan 0.000 0.499 261 V N 3.818 123.714 119.914 -0.031 0.000 2.448 261 V HA 0.235 4.369 4.120 0.024 0.000 0.295 261 V C -0.189 175.892 176.094 -0.022 0.000 1.025 261 V CA -0.753 61.512 62.300 -0.058 0.000 0.859 261 V CB 1.957 33.731 31.823 -0.082 0.000 0.988 261 V HN 0.720 nan 8.190 nan 0.000 0.431 262 Q N 3.107 122.887 119.800 -0.033 0.000 2.325 262 Q HA 0.629 4.984 4.340 0.024 0.000 0.270 262 Q C -1.344 174.656 176.000 0.000 0.000 1.020 262 Q CA -0.597 55.196 55.803 -0.017 0.000 0.785 262 Q CB 2.601 31.320 28.738 -0.033 0.000 1.259 262 Q HN 0.886 nan 8.270 nan 0.000 0.452 263 H N 0.175 119.190 119.070 -0.092 0.000 3.046 263 H HA 0.081 4.651 4.556 0.024 0.000 0.363 263 H C 0.178 175.482 175.328 -0.039 0.000 1.203 263 H CA -0.362 55.629 56.048 -0.095 0.000 1.169 263 H CB 1.724 31.407 29.762 -0.131 0.000 1.851 263 H HN 0.708 nan 8.280 nan 0.000 0.546 264 E N 2.354 122.253 120.200 -0.502 0.000 2.130 264 E HA -0.141 4.223 4.350 0.024 0.000 0.196 264 E C 1.453 178.043 176.600 -0.017 0.000 0.998 264 E CA 1.490 57.741 56.400 -0.249 0.000 0.806 264 E CB -0.267 29.245 29.700 -0.312 0.000 0.738 264 E HN 0.840 nan 8.360 nan 0.000 0.459 265 G N 0.498 109.424 108.800 0.211 0.000 2.744 265 G HA2 0.020 3.994 3.960 0.024 0.000 0.211 265 G HA3 0.020 3.994 3.960 0.024 0.000 0.211 265 G C 0.628 175.645 174.900 0.195 0.000 1.143 265 G CA -0.227 45.042 45.100 0.282 0.000 0.788 265 G HN 0.064 nan 8.290 nan 0.000 0.534 266 L N 0.669 121.992 121.223 0.167 0.000 2.349 266 L HA 0.229 4.584 4.340 0.024 0.000 0.275 266 L C -0.994 175.916 176.870 0.067 0.000 1.115 266 L CA -1.664 53.238 54.840 0.103 0.000 0.820 266 L CB 1.664 43.774 42.059 0.086 0.000 1.135 266 L HN -0.049 nan 8.230 nan 0.000 0.445 267 P HA -0.057 nan 4.420 nan 0.000 0.216 267 P C -0.378 176.941 177.300 0.031 0.000 1.150 267 P CA 1.322 64.446 63.100 0.040 0.000 0.837 267 P CB 0.282 32.005 31.700 0.038 0.000 0.786 268 K N -1.874 118.545 120.400 0.032 0.000 2.546 268 K HA 0.370 4.705 4.320 0.024 0.000 0.264 268 K C -2.917 173.699 176.600 0.028 0.000 0.937 268 K CA -2.270 54.033 56.287 0.026 0.000 0.833 268 K CB 1.950 34.463 32.500 0.023 0.000 1.378 268 K HN -0.295 nan 8.250 nan 0.000 0.432 269 P HA 0.020 nan 4.420 nan 0.000 0.262 269 P C -0.894 176.424 177.300 0.031 0.000 1.182 269 P CA 0.164 63.281 63.100 0.027 0.000 0.761 269 P CB 0.385 32.101 31.700 0.027 0.000 0.795 270 L N 2.754 123.988 121.223 0.018 0.000 2.334 270 L HA 0.384 4.738 4.340 0.024 0.000 0.277 270 L C 0.606 177.456 176.870 -0.033 0.000 1.075 270 L CA -0.132 54.707 54.840 -0.002 0.000 0.804 270 L CB 0.923 42.974 42.059 -0.014 0.000 1.174 270 L HN 0.269 nan 8.230 nan 0.000 0.438 271 T N 4.032 118.552 114.554 -0.058 0.000 2.786 271 T HA 0.659 5.023 4.350 0.024 0.000 0.283 271 T C -0.415 174.194 174.700 -0.151 0.000 0.992 271 T CA -0.395 61.596 62.100 -0.180 0.000 0.954 271 T CB 1.186 69.990 68.868 -0.108 0.000 0.934 271 T HN 0.155 nan 8.240 nan 0.000 0.440 272 L N 3.705 124.796 121.223 -0.220 0.000 2.341 272 L HA 0.772 5.127 4.340 0.024 0.000 0.267 272 L C 0.252 177.090 176.870 -0.054 0.000 1.009 272 L CA -0.812 53.964 54.840 -0.106 0.000 0.819 272 L CB 1.866 43.872 42.059 -0.088 0.000 1.323 272 L HN 0.637 nan 8.230 nan 0.000 0.425 273 R N -0.130 120.419 120.500 0.082 0.000 2.869 273 R HA 0.484 4.838 4.340 0.024 0.000 0.263 273 R C -1.690 174.800 176.300 0.316 0.000 1.066 273 R CA -0.918 55.322 56.100 0.232 0.000 0.960 273 R CB 0.868 31.283 30.300 0.192 0.000 1.221 273 R HN 0.473 nan 8.270 nan 0.000 0.474 274 W N 2.423 123.842 121.300 0.199 0.000 2.303 274 W HA 0.173 4.847 4.660 0.024 0.000 0.318 274 W C -0.710 175.853 176.519 0.073 0.000 1.362 274 W CA -0.183 57.248 57.345 0.144 0.000 1.234 274 W CB 0.818 30.359 29.460 0.134 0.000 1.248 274 W HN 0.436 nan 8.180 nan 0.000 0.546 275 E N 7.699 127.684 120.200 -0.359 0.000 2.070 275 E HA 0.224 4.589 4.350 0.024 0.000 0.261 275 E C -1.805 174.265 176.600 -0.883 0.000 0.926 275 E CA -1.587 54.519 56.400 -0.490 0.000 0.760 275 E CB 0.466 30.051 29.700 -0.191 0.000 1.133 275 E HN 0.332 nan 8.360 nan 0.000 0.420 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.360 63.100 -1.233 0.000 0.800 276 P CB 0.000 30.979 31.700 -1.201 0.000 0.726