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 1ygj_1_A DATA FIRST_RESID 4 DATA SEQUENCE ECRVLSIQSH VVRGYVGNRA ATFPLQVLGF EVDAVNSVQF SNHTGYSHWK DATA SEQUENCE GQVLNSDELQ ELYDGLKLNH VNQYDYVLTG YTRDKSFLAM VVDIVQELKQ DATA SEQUENCE QNPRLVYVCD PVMGDQRNGE GAMYVPDDLL PVYREKVVPV ADIITPNQFE DATA SEQUENCE AELLTGRKIH SQEEALEVMD MLHSMGPDTV VITSSNLLSP RGSDYLMALG DATA SEQUENCE SQRTRAPDGS VVTQRIRMEM HKVDAVFVGT GDLFAAMLLA WTHKHPNNLK DATA SEQUENCE VACEKTVSAM HHVLQRTIKC AKAKSGEGVK PSPAQLELRM VQSKKDIESP DATA SEQUENCE EIVVQATVL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.516 176.600 -0.140 0.000 1.382 4 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 4 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 5 C N 3.981 123.151 119.300 -0.217 0.000 2.397 5 C HA 0.541 5.002 4.460 0.001 0.000 0.325 5 C C -0.376 174.586 174.990 -0.048 0.000 1.201 5 C CA -0.528 58.377 59.018 -0.188 0.000 1.377 5 C CB 0.974 28.420 27.740 -0.491 0.000 2.038 5 C HN 0.669 nan 8.230 nan 0.000 0.457 6 R N 2.597 123.149 120.500 0.087 0.000 2.265 6 R HA 0.693 5.033 4.340 0.001 0.000 0.328 6 R C -0.983 175.550 176.300 0.390 0.000 0.969 6 R CA -0.142 56.068 56.100 0.183 0.000 0.832 6 R CB 0.982 31.316 30.300 0.058 0.000 1.139 6 R HN 0.611 nan 8.270 nan 0.000 0.457 7 V N 5.392 125.523 119.914 0.362 0.000 2.472 7 V HA 0.309 4.429 4.120 0.001 0.000 0.290 7 V C -0.556 175.657 176.094 0.199 0.000 1.037 7 V CA -0.890 61.601 62.300 0.318 0.000 0.908 7 V CB 1.662 33.600 31.823 0.192 0.000 0.985 7 V HN 0.533 nan 8.190 nan 0.000 0.454 8 L N 4.495 125.699 121.223 -0.032 0.000 2.287 8 L HA 0.492 4.832 4.340 0.001 0.000 0.280 8 L C 0.275 177.091 176.870 -0.089 0.000 1.055 8 L CA 0.576 55.241 54.840 -0.291 0.000 0.863 8 L CB 1.128 42.692 42.059 -0.825 0.000 1.245 8 L HN 0.641 nan 8.230 nan 0.000 0.432 9 S N 6.138 121.836 115.700 -0.004 0.000 2.415 9 S HA 0.512 4.982 4.470 0.001 0.000 0.313 9 S C -0.041 174.596 174.600 0.061 0.000 1.067 9 S CA -0.565 57.661 58.200 0.044 0.000 1.099 9 S CB -0.202 63.035 63.200 0.061 0.000 0.991 9 S HN 0.531 nan 8.310 nan 0.000 0.491 10 I N 5.695 126.311 120.570 0.076 0.000 2.268 10 I HA 0.335 4.505 4.170 0.001 0.000 0.290 10 I C 0.321 176.529 176.117 0.150 0.000 1.125 10 I CA -0.160 61.213 61.300 0.121 0.000 1.236 10 I CB 0.192 38.267 38.000 0.125 0.000 1.469 10 I HN 0.535 nan 8.210 nan 0.000 0.512 11 Q N 2.669 122.547 119.800 0.130 0.000 2.615 11 Q HA 0.430 4.771 4.340 0.001 0.000 0.298 11 Q C -0.434 175.626 176.000 0.101 0.000 1.023 11 Q CA -0.962 54.908 55.803 0.111 0.000 0.768 11 Q CB 2.347 31.159 28.738 0.123 0.000 1.500 11 Q HN 0.614 nan 8.270 nan 0.000 0.441 12 S N -0.423 115.326 115.700 0.081 0.000 2.593 12 S HA 0.265 4.735 4.470 0.001 0.000 0.269 12 S C -0.653 174.038 174.600 0.153 0.000 1.334 12 S CA -0.202 58.053 58.200 0.091 0.000 1.015 12 S CB 0.675 63.908 63.200 0.054 0.000 0.912 12 S HN 0.661 nan 8.310 nan 0.000 0.541 13 H N -0.244 118.870 119.070 0.073 0.000 2.747 13 H HA 0.709 5.265 4.556 0.001 0.000 0.371 13 H C -1.014 174.356 175.328 0.070 0.000 1.161 13 H CA -0.545 55.539 56.048 0.060 0.000 1.167 13 H CB 1.835 31.628 29.762 0.052 0.000 1.732 13 H HN 0.805 nan 8.280 nan 0.000 0.544 14 V N 2.483 121.938 119.914 -0.765 0.000 2.851 14 V HA 0.293 4.414 4.120 0.001 0.000 0.307 14 V C 0.424 176.190 176.094 -0.547 0.000 1.129 14 V CA -0.821 61.227 62.300 -0.419 0.000 0.932 14 V CB 0.832 32.534 31.823 -0.203 0.000 1.024 14 V HN 0.707 nan 8.190 nan 0.000 0.426 15 V N 1.747 121.521 119.914 -0.233 0.000 2.287 15 V HA -0.074 4.047 4.120 0.001 0.000 0.248 15 V C 1.390 177.372 176.094 -0.186 0.000 1.053 15 V CA 2.502 64.722 62.300 -0.133 0.000 1.027 15 V CB -0.395 31.394 31.823 -0.058 0.000 0.646 15 V HN 0.991 nan 8.190 nan 0.000 0.447 16 R N -0.759 119.616 120.500 -0.207 0.000 2.599 16 R HA 0.545 4.885 4.340 0.001 0.000 0.295 16 R C -0.191 175.976 176.300 -0.223 0.000 0.963 16 R CA 0.545 56.525 56.100 -0.199 0.000 0.883 16 R CB 1.602 31.816 30.300 -0.143 0.000 1.171 16 R HN 0.469 nan 8.270 nan 0.000 0.450 17 G N 2.209 110.862 108.800 -0.245 0.000 2.603 17 G HA2 -0.178 3.782 3.960 0.001 0.000 0.686 17 G HA3 -0.178 3.782 3.960 0.001 0.000 0.686 17 G C -1.940 172.725 174.900 -0.391 0.000 1.286 17 G CA -0.768 44.262 45.100 -0.117 0.000 0.871 17 G HN 0.468 nan 8.290 nan 0.000 0.568 18 Y N -0.910 119.441 120.300 0.085 0.000 2.376 18 Y HA 0.693 5.244 4.550 0.001 0.000 0.326 18 Y C 0.477 176.428 175.900 0.086 0.000 0.970 18 Y CA -0.819 57.317 58.100 0.061 0.000 1.248 18 Y CB 1.982 40.469 38.460 0.044 0.000 1.117 18 Y HN 0.624 nan 8.280 nan 0.000 0.476 19 V N 1.499 121.499 119.914 0.143 0.000 3.178 19 V HA 0.725 4.845 4.120 0.001 0.000 0.302 19 V C 0.600 176.755 176.094 0.101 0.000 1.262 19 V CA -0.082 62.289 62.300 0.118 0.000 1.030 19 V CB 1.870 33.762 31.823 0.114 0.000 1.074 19 V HN 0.911 nan 8.190 nan 0.000 0.438 20 G N 3.298 112.164 108.800 0.109 0.000 2.692 20 G HA2 -0.441 3.520 3.960 0.001 0.000 0.339 20 G HA3 -0.441 3.520 3.960 0.001 0.000 0.339 20 G C 1.003 175.976 174.900 0.123 0.000 1.226 20 G CA 1.570 46.743 45.100 0.122 0.000 0.979 20 G HN 0.863 nan 8.290 nan 0.000 0.549 21 N N 0.094 118.871 118.700 0.128 0.000 2.331 21 N HA -0.013 4.728 4.740 0.001 0.000 0.180 21 N C 2.423 178.026 175.510 0.156 0.000 1.019 21 N CA 0.375 53.510 53.050 0.142 0.000 0.881 21 N CB -0.067 38.519 38.487 0.164 0.000 0.972 21 N HN 0.267 nan 8.380 nan 0.000 0.435 22 R N 0.569 121.145 120.500 0.127 0.000 2.148 22 R HA 0.015 4.356 4.340 0.001 0.000 0.227 22 R C 1.796 178.240 176.300 0.241 0.000 1.103 22 R CA 0.679 56.842 56.100 0.105 0.000 0.983 22 R CB -0.336 29.892 30.300 -0.120 0.000 0.874 22 R HN 0.218 nan 8.270 nan 0.000 0.451 23 A N 0.211 123.160 122.820 0.214 0.000 2.021 23 A HA 0.152 4.473 4.320 0.001 0.000 0.216 23 A C 2.077 179.763 177.584 0.170 0.000 1.163 23 A CA 1.236 53.412 52.037 0.231 0.000 0.676 23 A CB -0.031 19.074 19.000 0.175 0.000 0.818 23 A HN 0.296 nan 8.150 nan 0.000 0.453 24 A N -1.370 121.533 122.820 0.138 0.000 1.973 24 A HA 0.164 4.484 4.320 0.001 0.000 0.210 24 A C 2.162 179.785 177.584 0.065 0.000 1.200 24 A CA 1.573 53.656 52.037 0.077 0.000 0.707 24 A CB -0.777 18.256 19.000 0.055 0.000 0.862 24 A HN 0.331 nan 8.150 nan 0.000 0.461 25 T N -0.065 114.561 114.554 0.120 0.000 2.569 25 T HA -0.173 4.178 4.350 0.001 0.000 0.263 25 T C 1.649 176.430 174.700 0.135 0.000 1.074 25 T CA 1.804 63.977 62.100 0.122 0.000 1.176 25 T CB -0.578 68.387 68.868 0.161 0.000 0.863 25 T HN 0.401 nan 8.240 nan 0.000 0.410 26 F N 3.297 123.294 119.950 0.078 0.000 2.087 26 F HA -0.101 4.426 4.527 0.001 0.000 0.299 26 F C -1.008 174.804 175.800 0.021 0.000 1.100 26 F CA 1.202 59.242 58.000 0.066 0.000 1.226 26 F CB -1.345 37.718 39.000 0.104 0.000 0.983 26 F HN 0.179 nan 8.300 nan 0.000 0.479 27 P HA -0.206 nan 4.420 nan 0.000 0.213 27 P C 2.171 179.321 177.300 -0.249 0.000 1.170 27 P CA 1.953 64.968 63.100 -0.142 0.000 0.898 27 P CB -0.143 31.531 31.700 -0.044 0.000 0.787 28 L N -1.022 120.065 121.223 -0.227 0.000 2.127 28 L HA -0.250 4.091 4.340 0.001 0.000 0.211 28 L C 2.639 179.433 176.870 -0.127 0.000 1.089 28 L CA 1.610 56.271 54.840 -0.299 0.000 0.757 28 L CB -0.796 41.088 42.059 -0.291 0.000 0.899 28 L HN 0.073 nan 8.230 nan 0.000 0.434 29 Q N -0.704 119.018 119.800 -0.129 0.000 2.079 29 Q HA -0.160 4.181 4.340 0.001 0.000 0.200 29 Q C 2.260 178.156 176.000 -0.173 0.000 0.974 29 Q CA 1.851 57.595 55.803 -0.099 0.000 0.840 29 Q CB -0.115 28.578 28.738 -0.076 0.000 0.898 29 Q HN 0.595 nan 8.270 nan 0.000 0.430 30 V N -1.930 117.764 119.914 -0.367 0.000 2.970 30 V HA -0.050 4.070 4.120 0.001 0.000 0.260 30 V C 1.634 177.623 176.094 -0.174 0.000 1.100 30 V CA 1.035 63.134 62.300 -0.336 0.000 1.122 30 V CB -0.483 31.003 31.823 -0.562 0.000 0.721 30 V HN 0.253 nan 8.190 nan 0.000 0.483 31 L N 1.331 122.466 121.223 -0.147 0.000 2.627 31 L HA 0.392 4.732 4.340 0.001 0.000 0.232 31 L C 1.849 178.773 176.870 0.090 0.000 1.150 31 L CA 0.797 55.591 54.840 -0.077 0.000 0.917 31 L CB -0.530 41.388 42.059 -0.236 0.000 1.104 31 L HN 0.661 nan 8.230 nan 0.000 0.445 32 G N -0.431 108.394 108.800 0.041 0.000 2.179 32 G HA2 -0.305 3.655 3.960 0.001 0.000 0.260 32 G HA3 -0.305 3.655 3.960 0.001 0.000 0.260 32 G C 0.127 175.009 174.900 -0.029 0.000 0.977 32 G CA -0.287 44.811 45.100 -0.003 0.000 0.641 32 G HN 0.185 nan 8.290 nan 0.000 0.533 33 F N 0.656 120.515 119.950 -0.152 0.000 2.380 33 F HA 0.606 5.134 4.527 0.001 0.000 0.325 33 F C 0.866 176.620 175.800 -0.077 0.000 1.136 33 F CA -0.924 56.996 58.000 -0.135 0.000 1.171 33 F CB 1.049 39.939 39.000 -0.183 0.000 1.230 33 F HN 0.020 nan 8.300 nan 0.000 0.554 34 E N 1.496 121.758 120.200 0.102 0.000 1.993 34 E HA 0.376 4.726 4.350 0.001 0.000 0.271 34 E C -1.452 175.232 176.600 0.140 0.000 1.008 34 E CA -0.236 56.213 56.400 0.082 0.000 0.814 34 E CB 0.331 30.054 29.700 0.039 0.000 1.098 34 E HN 0.325 nan 8.360 nan 0.000 0.407 35 V N 4.423 124.411 119.914 0.123 0.000 2.406 35 V HA 0.257 4.377 4.120 0.001 0.000 0.272 35 V C -0.238 175.934 176.094 0.129 0.000 1.043 35 V CA -0.725 61.650 62.300 0.125 0.000 0.915 35 V CB 1.305 33.181 31.823 0.087 0.000 0.988 35 V HN 0.579 nan 8.190 nan 0.000 0.466 36 D N 4.015 124.515 120.400 0.166 0.000 2.280 36 D HA 0.661 5.302 4.640 0.001 0.000 0.236 36 D C -0.052 176.308 176.300 0.100 0.000 1.082 36 D CA 0.198 54.297 54.000 0.165 0.000 0.834 36 D CB 1.765 42.749 40.800 0.306 0.000 1.100 36 D HN 0.769 nan 8.370 nan 0.000 0.486 37 A N 2.466 125.335 122.820 0.083 0.000 2.304 37 A HA 0.578 4.899 4.320 0.001 0.000 0.314 37 A C -0.666 176.955 177.584 0.062 0.000 1.187 37 A CA -0.669 51.411 52.037 0.070 0.000 0.810 37 A CB 0.964 20.010 19.000 0.078 0.000 1.183 37 A HN 0.370 nan 8.150 nan 0.000 0.487 38 V N 3.714 123.668 119.914 0.068 0.000 2.370 38 V HA 0.236 4.356 4.120 0.001 0.000 0.279 38 V C -0.380 175.778 176.094 0.107 0.000 1.029 38 V CA -0.917 61.432 62.300 0.081 0.000 0.870 38 V CB 1.323 33.197 31.823 0.085 0.000 0.984 38 V HN 0.827 nan 8.190 nan 0.000 0.451 39 N N 3.205 121.962 118.700 0.096 0.000 2.521 39 N HA 0.090 4.830 4.740 0.001 0.000 0.236 39 N C 1.368 176.960 175.510 0.136 0.000 1.067 39 N CA 0.057 53.176 53.050 0.116 0.000 0.939 39 N CB 1.605 40.138 38.487 0.077 0.000 1.201 39 N HN 0.812 nan 8.380 nan 0.000 0.511 40 S N 0.552 116.329 115.700 0.128 0.000 2.440 40 S HA -0.076 4.394 4.470 0.001 0.000 0.238 40 S C 0.963 175.541 174.600 -0.037 0.000 1.010 40 S CA 0.741 58.960 58.200 0.032 0.000 0.972 40 S CB -0.359 62.691 63.200 -0.252 0.000 0.774 40 S HN 0.424 nan 8.310 nan 0.000 0.501 41 V N -2.858 117.095 119.914 0.065 0.000 3.282 41 V HA 0.675 4.796 4.120 0.001 0.000 0.295 41 V C -1.705 174.536 176.094 0.245 0.000 1.451 41 V CA -1.093 61.305 62.300 0.164 0.000 1.062 41 V CB 1.844 33.784 31.823 0.194 0.000 1.128 41 V HN 0.243 nan 8.190 nan 0.000 0.456 42 Q N 1.110 121.080 119.800 0.284 0.000 2.350 42 Q HA 0.665 5.006 4.340 0.001 0.000 0.255 42 Q C -2.432 173.618 176.000 0.083 0.000 0.951 42 Q CA -0.353 55.590 55.803 0.233 0.000 0.751 42 Q CB 1.685 30.508 28.738 0.141 0.000 1.296 42 Q HN 0.774 nan 8.270 nan 0.000 0.453 43 F N 0.578 120.543 119.950 0.025 0.000 2.561 43 F HA 0.291 4.818 4.527 0.001 0.000 0.321 43 F C 1.555 177.331 175.800 -0.039 0.000 1.065 43 F CA -0.392 57.615 58.000 0.012 0.000 0.934 43 F CB 2.106 41.107 39.000 0.003 0.000 1.215 43 F HN 0.719 nan 8.300 nan 0.000 0.471 44 S N 1.061 116.811 115.700 0.085 0.000 2.400 44 S HA -0.139 4.332 4.470 0.001 0.000 0.232 44 S C 0.054 174.580 174.600 -0.124 0.000 1.025 44 S CA 1.649 59.836 58.200 -0.022 0.000 0.993 44 S CB -0.873 62.315 63.200 -0.020 0.000 0.808 44 S HN 0.825 nan 8.310 nan 0.000 0.478 45 N N -1.121 117.508 118.700 -0.117 0.000 3.355 45 N HA 0.313 5.053 4.740 0.001 0.000 0.238 45 N C -1.068 174.323 175.510 -0.198 0.000 1.466 45 N CA -0.676 52.150 53.050 -0.373 0.000 0.882 45 N CB 0.066 37.918 38.487 -1.058 0.000 1.406 45 N HN 0.404 nan 8.380 nan 0.000 0.500 46 H N -2.455 116.558 119.070 -0.094 0.000 2.757 46 H HA 0.304 4.861 4.556 0.001 0.000 0.370 46 H C 0.887 176.196 175.328 -0.031 0.000 1.172 46 H CA 0.238 56.258 56.048 -0.048 0.000 1.426 46 H CB 0.152 29.927 29.762 0.022 0.000 1.438 46 H HN 0.741 nan 8.280 nan 0.000 0.612 47 T N -1.421 113.054 114.554 -0.132 0.000 3.308 47 T HA 0.073 4.424 4.350 0.001 0.000 0.255 47 T C 1.768 176.460 174.700 -0.014 0.000 1.162 47 T CA 0.158 61.950 62.100 -0.513 0.000 1.031 47 T CB -0.738 67.341 68.868 -1.315 0.000 0.973 47 T HN 0.795 nan 8.240 nan 0.000 0.544 48 G N -0.371 108.674 108.800 0.409 0.000 2.551 48 G HA2 0.144 4.104 3.960 0.001 0.000 0.216 48 G HA3 0.144 4.104 3.960 0.001 0.000 0.216 48 G C 0.217 175.285 174.900 0.280 0.000 1.137 48 G CA -0.398 44.875 45.100 0.288 0.000 0.798 48 G HN 0.562 nan 8.290 nan 0.000 0.536 49 Y N 0.972 121.387 120.300 0.191 0.000 2.335 49 Y HA 0.109 4.660 4.550 0.001 0.000 0.348 49 Y C 2.219 178.225 175.900 0.177 0.000 1.280 49 Y CA 0.117 58.298 58.100 0.136 0.000 1.504 49 Y CB 0.872 39.391 38.460 0.098 0.000 1.366 49 Y HN 0.022 nan 8.280 nan 0.000 0.621 50 S N -0.808 114.987 115.700 0.159 0.000 2.368 50 S HA -0.102 4.368 4.470 0.001 0.000 0.224 50 S C 0.050 174.382 174.600 -0.448 0.000 1.029 50 S CA 0.980 59.074 58.200 -0.177 0.000 0.988 50 S CB -0.228 62.772 63.200 -0.334 0.000 0.838 50 S HN 0.513 nan 8.310 nan 0.000 0.462 51 H N -1.153 117.968 119.070 0.086 0.000 2.797 51 H HA 0.552 5.109 4.556 0.001 0.000 0.362 51 H C -0.935 174.470 175.328 0.128 0.000 1.183 51 H CA -0.880 55.099 56.048 -0.116 0.000 1.197 51 H CB 1.585 31.294 29.762 -0.088 0.000 1.835 51 H HN 0.474 nan 8.280 nan 0.000 0.567 52 W N -0.092 121.329 121.300 0.202 0.000 3.700 52 W HA 0.559 5.220 4.660 0.001 0.000 0.279 52 W C -2.222 174.419 176.519 0.203 0.000 1.270 52 W CA -0.937 56.509 57.345 0.168 0.000 1.216 52 W CB 0.511 30.081 29.460 0.184 0.000 1.292 52 W HN 0.377 nan 8.180 nan 0.000 0.557 53 K N 2.279 122.910 120.400 0.384 0.000 2.482 53 K HA 0.900 5.220 4.320 0.001 0.000 0.257 53 K C -0.287 176.165 176.600 -0.247 0.000 0.969 53 K CA -0.950 55.419 56.287 0.136 0.000 0.842 53 K CB 2.732 35.228 32.500 -0.006 0.000 1.359 53 K HN 1.118 nan 8.250 nan 0.000 0.441 54 G N 0.834 109.211 108.800 -0.704 0.000 2.320 54 G HA2 0.253 4.214 3.960 0.001 0.000 0.297 54 G HA3 0.253 4.214 3.960 0.001 0.000 0.297 54 G C -2.123 172.158 174.900 -1.030 0.000 1.344 54 G CA -0.814 43.444 45.100 -1.402 0.000 0.851 54 G HN 0.324 nan 8.290 nan 0.000 0.567 55 Q N -1.057 118.341 119.800 -0.670 0.000 2.348 55 Q HA 0.722 5.063 4.340 0.001 0.000 0.271 55 Q C 0.046 176.070 176.000 0.040 0.000 1.067 55 Q CA -0.959 54.725 55.803 -0.197 0.000 0.839 55 Q CB 2.620 31.296 28.738 -0.104 0.000 1.354 55 Q HN 1.408 nan 8.270 nan 0.000 0.447 56 V N -0.724 119.271 119.914 0.134 0.000 2.715 56 V HA 0.675 4.796 4.120 0.001 0.000 0.310 56 V C -0.948 175.206 176.094 0.101 0.000 1.054 56 V CA -1.165 61.229 62.300 0.156 0.000 0.928 56 V CB 1.532 33.431 31.823 0.127 0.000 1.007 56 V HN 0.697 nan 8.190 nan 0.000 0.437 57 L N 4.955 126.240 121.223 0.103 0.000 2.290 57 L HA 0.513 4.854 4.340 0.001 0.000 0.284 57 L C 0.306 177.348 176.870 0.286 0.000 1.078 57 L CA 0.377 55.331 54.840 0.189 0.000 0.815 57 L CB 0.779 43.000 42.059 0.270 0.000 1.162 57 L HN 1.090 nan 8.230 nan 0.000 0.435 58 N N 1.764 120.608 118.700 0.241 0.000 2.418 58 N HA 0.189 4.929 4.740 0.001 0.000 0.283 58 N C 0.804 176.481 175.510 0.279 0.000 1.267 58 N CA -0.051 53.158 53.050 0.265 0.000 0.975 58 N CB 0.148 38.716 38.487 0.135 0.000 1.167 58 N HN 0.475 nan 8.380 nan 0.000 0.581 59 S N -1.209 114.591 115.700 0.167 0.000 2.359 59 S HA -0.153 4.317 4.470 0.001 0.000 0.224 59 S C 0.971 175.507 174.600 -0.108 0.000 1.035 59 S CA 1.269 59.444 58.200 -0.043 0.000 1.018 59 S CB -0.681 62.514 63.200 -0.009 0.000 0.876 59 S HN 0.559 nan 8.310 nan 0.000 0.448 60 D N 0.646 121.028 120.400 -0.030 0.000 2.144 60 D HA -0.070 4.571 4.640 0.001 0.000 0.200 60 D C 1.895 178.181 176.300 -0.023 0.000 0.978 60 D CA 0.945 54.927 54.000 -0.030 0.000 0.833 60 D CB -0.243 40.554 40.800 -0.004 0.000 0.961 60 D HN 0.600 nan 8.370 nan 0.000 0.470 61 E N 0.446 120.650 120.200 0.006 0.000 2.150 61 E HA -0.124 4.226 4.350 0.001 0.000 0.193 61 E C 2.123 178.722 176.600 -0.001 0.000 0.985 61 E CA 0.108 56.521 56.400 0.022 0.000 0.814 61 E CB 0.002 29.739 29.700 0.062 0.000 0.752 61 E HN 0.092 nan 8.360 nan 0.000 0.466 62 L N 1.471 122.652 121.223 -0.070 0.000 2.012 62 L HA -0.253 4.088 4.340 0.001 0.000 0.210 62 L C 2.406 179.213 176.870 -0.106 0.000 1.073 62 L CA 1.958 56.695 54.840 -0.172 0.000 0.748 62 L CB -0.499 41.187 42.059 -0.622 0.000 0.891 62 L HN 0.054 nan 8.230 nan 0.000 0.431 63 Q N -0.626 119.111 119.800 -0.105 0.000 2.084 63 Q HA -0.266 4.075 4.340 0.001 0.000 0.202 63 Q C 2.219 178.244 176.000 0.041 0.000 0.978 63 Q CA 1.948 57.738 55.803 -0.022 0.000 0.844 63 Q CB -0.226 28.486 28.738 -0.044 0.000 0.898 63 Q HN 0.694 nan 8.270 nan 0.000 0.426 64 E N 0.068 120.275 120.200 0.012 0.000 2.048 64 E HA -0.246 4.104 4.350 0.001 0.000 0.202 64 E C 2.030 178.641 176.600 0.018 0.000 1.021 64 E CA 1.721 58.129 56.400 0.012 0.000 0.825 64 E CB -0.216 29.489 29.700 0.008 0.000 0.756 64 E HN 0.433 nan 8.360 nan 0.000 0.454 65 L N -0.162 121.078 121.223 0.028 0.000 2.079 65 L HA -0.229 4.112 4.340 0.001 0.000 0.210 65 L C 2.564 179.463 176.870 0.048 0.000 1.081 65 L CA 1.375 56.235 54.840 0.033 0.000 0.752 65 L CB -0.566 41.519 42.059 0.044 0.000 0.896 65 L HN 0.304 nan 8.230 nan 0.000 0.433 66 Y N 1.085 121.357 120.300 -0.047 0.000 2.200 66 Y HA -0.244 4.307 4.550 0.001 0.000 0.290 66 Y C 2.284 178.163 175.900 -0.036 0.000 1.137 66 Y CA 1.605 59.680 58.100 -0.043 0.000 1.163 66 Y CB -0.194 38.223 38.460 -0.072 0.000 0.988 66 Y HN 0.203 nan 8.280 nan 0.000 0.518 67 D N -0.409 119.954 120.400 -0.062 0.000 2.144 67 D HA -0.130 4.511 4.640 0.001 0.000 0.199 67 D C 2.365 178.560 176.300 -0.175 0.000 0.984 67 D CA 1.424 55.339 54.000 -0.142 0.000 0.834 67 D CB -0.863 39.912 40.800 -0.041 0.000 0.955 67 D HN 0.528 nan 8.370 nan 0.000 0.465 68 G N 0.891 109.623 108.800 -0.112 0.000 2.446 68 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 68 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 68 G C 1.799 176.616 174.900 -0.137 0.000 1.168 68 G CA 0.365 45.406 45.100 -0.099 0.000 0.771 68 G HN 0.246 nan 8.290 nan 0.000 0.551 69 L N 0.101 121.230 121.223 -0.156 0.000 1.994 69 L HA -0.076 4.265 4.340 0.001 0.000 0.208 69 L C 2.861 179.574 176.870 -0.262 0.000 1.071 69 L CA 1.701 56.446 54.840 -0.158 0.000 0.745 69 L CB -0.378 41.623 42.059 -0.097 0.000 0.892 69 L HN 0.212 nan 8.230 nan 0.000 0.431 70 K N 0.609 120.745 120.400 -0.440 0.000 2.032 70 K HA -0.199 4.121 4.320 0.001 0.000 0.209 70 K C 2.168 178.527 176.600 -0.402 0.000 1.048 70 K CA 1.439 57.466 56.287 -0.435 0.000 0.927 70 K CB -0.155 32.030 32.500 -0.525 0.000 0.712 70 K HN 0.235 nan 8.250 nan 0.000 0.441 71 L N 0.633 121.652 121.223 -0.340 0.000 2.079 71 L HA -0.209 4.132 4.340 0.001 0.000 0.210 71 L C 1.354 177.965 176.870 -0.431 0.000 1.081 71 L CA 1.549 56.175 54.840 -0.355 0.000 0.752 71 L CB -0.441 41.498 42.059 -0.199 0.000 0.896 71 L HN 0.297 nan 8.230 nan 0.000 0.433 72 N N -1.488 117.046 118.700 -0.276 0.000 2.370 72 N HA 0.001 4.742 4.740 0.001 0.000 0.198 72 N C -0.458 175.001 175.510 -0.085 0.000 1.156 72 N CA -0.106 52.857 53.050 -0.145 0.000 0.839 72 N CB -0.011 38.431 38.487 -0.075 0.000 0.989 72 N HN 0.277 nan 8.380 nan 0.000 0.468 73 H N -1.642 117.382 119.070 -0.077 0.000 2.655 73 H HA -0.121 4.436 4.556 0.001 0.000 0.313 73 H C -0.029 175.248 175.328 -0.085 0.000 1.141 73 H CA 0.675 56.677 56.048 -0.076 0.000 1.138 73 H CB -1.670 28.057 29.762 -0.057 0.000 1.446 73 H HN 0.177 nan 8.280 nan 0.000 0.415 74 V N -1.523 118.361 119.914 -0.051 0.000 2.915 74 V HA 0.194 4.314 4.120 0.001 0.000 0.364 74 V C 0.866 176.882 176.094 -0.129 0.000 1.354 74 V CA -0.050 62.199 62.300 -0.085 0.000 1.213 74 V CB 0.473 32.250 31.823 -0.077 0.000 1.268 74 V HN 0.505 nan 8.190 nan 0.000 0.557 75 N N 0.269 118.920 118.700 -0.082 0.000 2.758 75 N HA 0.264 5.005 4.740 0.001 0.000 0.293 75 N C -0.180 175.350 175.510 0.034 0.000 1.273 75 N CA -0.206 52.864 53.050 0.034 0.000 1.022 75 N CB 0.214 38.682 38.487 -0.032 0.000 1.334 75 N HN 0.691 nan 8.380 nan 0.000 0.519 76 Q N 0.749 120.409 119.800 -0.233 0.000 2.325 76 Q HA 0.474 4.814 4.340 0.001 0.000 0.262 76 Q C -1.338 174.408 176.000 -0.424 0.000 0.968 76 Q CA -0.341 55.354 55.803 -0.179 0.000 0.877 76 Q CB 1.289 29.939 28.738 -0.147 0.000 1.253 76 Q HN 0.391 nan 8.270 nan 0.000 0.448 77 Y N -0.038 120.281 120.300 0.031 0.000 2.562 77 Y HA 0.276 4.827 4.550 0.001 0.000 0.345 77 Y C 0.240 176.150 175.900 0.018 0.000 1.045 77 Y CA -0.889 57.236 58.100 0.042 0.000 1.028 77 Y CB 2.007 40.507 38.460 0.066 0.000 1.297 77 Y HN 0.578 nan 8.280 nan 0.000 0.463 78 D N 0.406 120.929 120.400 0.205 0.000 2.301 78 D HA 0.036 4.676 4.640 0.001 0.000 0.206 78 D C -0.640 175.586 176.300 -0.123 0.000 0.979 78 D CA 1.295 55.313 54.000 0.030 0.000 0.874 78 D CB 0.575 41.413 40.800 0.063 0.000 0.968 78 D HN 0.366 nan 8.370 nan 0.000 0.510 79 Y N -0.697 119.708 120.300 0.175 0.000 2.588 79 Y HA 0.439 4.989 4.550 0.001 0.000 0.343 79 Y C -0.540 175.417 175.900 0.095 0.000 1.065 79 Y CA -1.030 57.158 58.100 0.146 0.000 1.038 79 Y CB 2.367 40.915 38.460 0.146 0.000 1.297 79 Y HN -0.436 nan 8.280 nan 0.000 0.467 80 V N 3.265 123.343 119.914 0.274 0.000 2.569 80 V HA 0.445 4.565 4.120 0.001 0.000 0.301 80 V C -1.463 174.790 176.094 0.265 0.000 1.044 80 V CA -0.630 61.741 62.300 0.117 0.000 0.874 80 V CB 1.983 33.755 31.823 -0.084 0.000 1.002 80 V HN 0.524 nan 8.190 nan 0.000 0.424 81 L N 5.726 127.058 121.223 0.181 0.000 2.343 81 L HA 0.869 5.210 4.340 0.001 0.000 0.278 81 L C 0.118 177.109 176.870 0.201 0.000 0.996 81 L CA 0.323 55.286 54.840 0.204 0.000 0.831 81 L CB 1.979 44.103 42.059 0.107 0.000 1.232 81 L HN 0.869 nan 8.230 nan 0.000 0.413 82 T N 1.320 116.046 114.554 0.288 0.000 2.887 82 T HA 0.953 5.303 4.350 0.001 0.000 0.288 82 T C -0.011 174.825 174.700 0.228 0.000 1.021 82 T CA -0.077 62.181 62.100 0.264 0.000 1.000 82 T CB 1.870 70.951 68.868 0.354 0.000 1.034 82 T HN 0.741 nan 8.240 nan 0.000 0.467 83 G N 0.453 109.378 108.800 0.208 0.000 3.253 83 G HA2 0.414 4.375 3.960 0.001 0.000 0.175 83 G HA3 0.414 4.375 3.960 0.001 0.000 0.175 83 G C -1.152 173.898 174.900 0.250 0.000 1.098 83 G CA -0.854 44.369 45.100 0.206 0.000 0.790 83 G HN 0.767 nan 8.290 nan 0.000 0.648 84 Y N 2.458 122.811 120.300 0.089 0.000 2.804 84 Y HA 0.389 4.940 4.550 0.001 0.000 0.338 84 Y C -0.210 175.715 175.900 0.043 0.000 1.252 84 Y CA 0.054 58.198 58.100 0.074 0.000 1.576 84 Y CB -0.361 38.123 38.460 0.040 0.000 1.223 84 Y HN 0.251 nan 8.280 nan 0.000 0.536 85 T N 7.803 122.236 114.554 -0.200 0.000 2.916 85 T HA 0.444 4.795 4.350 0.001 0.000 0.298 85 T C 0.671 175.171 174.700 -0.334 0.000 1.031 85 T CA -0.897 60.991 62.100 -0.354 0.000 0.993 85 T CB 2.067 70.887 68.868 -0.079 0.000 1.045 85 T HN 0.656 nan 8.240 nan 0.000 0.454 86 R N 0.445 120.703 120.500 -0.402 0.000 2.142 86 R HA 0.126 4.467 4.340 0.001 0.000 0.204 86 R C 0.312 176.560 176.300 -0.088 0.000 1.059 86 R CA -0.118 55.861 56.100 -0.202 0.000 1.055 86 R CB 0.185 30.351 30.300 -0.223 0.000 0.976 86 R HN 0.536 nan 8.270 nan 0.000 0.483 87 D N 1.981 122.314 120.400 -0.111 0.000 2.371 87 D HA -0.048 4.592 4.640 0.001 0.000 0.256 87 D C 0.757 177.078 176.300 0.035 0.000 1.193 87 D CA 0.209 54.204 54.000 -0.008 0.000 0.881 87 D CB 1.365 42.186 40.800 0.034 0.000 1.143 87 D HN 0.079 nan 8.370 nan 0.000 0.473 88 K N 1.949 122.363 120.400 0.024 0.000 2.155 88 K HA -0.086 4.235 4.320 0.001 0.000 0.203 88 K C 1.682 178.286 176.600 0.007 0.000 1.052 88 K CA 0.957 57.244 56.287 -0.000 0.000 0.948 88 K CB -0.074 32.425 32.500 -0.001 0.000 0.728 88 K HN 0.154 nan 8.250 nan 0.000 0.448 89 S N -0.295 115.426 115.700 0.036 0.000 2.371 89 S HA -0.061 4.409 4.470 0.001 0.000 0.224 89 S C 1.560 176.182 174.600 0.037 0.000 1.029 89 S CA 0.620 58.834 58.200 0.024 0.000 0.978 89 S CB -0.462 62.758 63.200 0.034 0.000 0.833 89 S HN 0.480 nan 8.310 nan 0.000 0.466 90 F N 1.361 121.274 119.950 -0.062 0.000 2.126 90 F HA -0.074 4.453 4.527 0.001 0.000 0.299 90 F C 1.867 177.611 175.800 -0.093 0.000 1.096 90 F CA 1.259 59.218 58.000 -0.067 0.000 1.255 90 F CB -0.217 38.747 39.000 -0.061 0.000 0.997 90 F HN 0.258 nan 8.300 nan 0.000 0.479 91 L N 0.264 121.574 121.223 0.144 0.000 2.109 91 L HA 0.011 4.352 4.340 0.001 0.000 0.207 91 L C 2.428 179.244 176.870 -0.091 0.000 1.086 91 L CA 1.841 56.678 54.840 -0.006 0.000 0.760 91 L CB -1.194 40.770 42.059 -0.160 0.000 0.910 91 L HN 0.125 nan 8.230 nan 0.000 0.437 92 A N -1.136 121.633 122.820 -0.086 0.000 1.972 92 A HA -0.232 4.089 4.320 0.001 0.000 0.219 92 A C 2.252 179.757 177.584 -0.131 0.000 1.169 92 A CA 1.917 53.896 52.037 -0.096 0.000 0.635 92 A CB -0.607 18.350 19.000 -0.071 0.000 0.810 92 A HN 0.497 nan 8.150 nan 0.000 0.446 93 M N -0.306 119.191 119.600 -0.171 0.000 2.200 93 M HA -0.020 4.460 4.480 0.001 0.000 0.265 93 M C 1.784 177.908 176.300 -0.294 0.000 1.066 93 M CA 1.498 56.647 55.300 -0.252 0.000 1.127 93 M CB -0.521 31.869 32.600 -0.350 0.000 1.379 93 M HN 0.089 nan 8.290 nan 0.000 0.420 94 V N -0.815 118.946 119.914 -0.255 0.000 2.407 94 V HA -0.215 3.906 4.120 0.001 0.000 0.248 94 V C 2.325 178.271 176.094 -0.248 0.000 1.055 94 V CA 1.575 63.734 62.300 -0.235 0.000 1.049 94 V CB -0.794 30.972 31.823 -0.095 0.000 0.662 94 V HN 0.367 nan 8.190 nan 0.000 0.455 95 V N 0.097 119.905 119.914 -0.177 0.000 2.427 95 V HA -0.224 3.896 4.120 0.001 0.000 0.248 95 V C 2.262 178.250 176.094 -0.177 0.000 1.051 95 V CA 2.028 64.240 62.300 -0.145 0.000 1.048 95 V CB -0.673 31.104 31.823 -0.076 0.000 0.666 95 V HN 0.543 nan 8.190 nan 0.000 0.456 96 D N 0.176 120.459 120.400 -0.194 0.000 2.097 96 D HA -0.120 4.520 4.640 0.001 0.000 0.195 96 D C 2.114 178.242 176.300 -0.286 0.000 0.989 96 D CA 1.352 55.232 54.000 -0.200 0.000 0.827 96 D CB -0.221 40.461 40.800 -0.196 0.000 0.966 96 D HN 0.369 nan 8.370 nan 0.000 0.456 97 I N 0.589 120.906 120.570 -0.421 0.000 2.127 97 I HA -0.255 3.915 4.170 0.001 0.000 0.241 97 I C 2.419 178.309 176.117 -0.379 0.000 1.075 97 I CA 0.771 61.703 61.300 -0.613 0.000 1.334 97 I CB -0.160 37.437 38.000 -0.672 0.000 1.040 97 I HN -0.105 nan 8.210 nan 0.000 0.405 98 V N 0.221 119.926 119.914 -0.348 0.000 2.407 98 V HA -0.311 3.809 4.120 0.001 0.000 0.248 98 V C 2.339 178.328 176.094 -0.174 0.000 1.055 98 V CA 1.803 63.910 62.300 -0.322 0.000 1.049 98 V CB -0.698 30.789 31.823 -0.560 0.000 0.662 98 V HN 0.487 nan 8.190 nan 0.000 0.455 99 Q N -0.575 119.139 119.800 -0.143 0.000 2.123 99 Q HA -0.198 4.142 4.340 0.001 0.000 0.199 99 Q C 2.344 178.319 176.000 -0.043 0.000 0.966 99 Q CA 1.574 57.334 55.803 -0.071 0.000 0.845 99 Q CB -0.077 28.625 28.738 -0.060 0.000 0.907 99 Q HN 0.692 nan 8.270 nan 0.000 0.439 100 E N 0.376 120.543 120.200 -0.056 0.000 2.216 100 E HA -0.091 4.260 4.350 0.001 0.000 0.192 100 E C 1.770 178.406 176.600 0.061 0.000 0.988 100 E CA 0.256 56.663 56.400 0.013 0.000 0.834 100 E CB 0.183 29.908 29.700 0.042 0.000 0.772 100 E HN 0.313 nan 8.360 nan 0.000 0.479 101 L N 0.474 121.723 121.223 0.043 0.000 2.217 101 L HA -0.096 4.245 4.340 0.001 0.000 0.211 101 L C 2.240 179.146 176.870 0.061 0.000 1.107 101 L CA 0.902 55.800 54.840 0.097 0.000 0.783 101 L CB -0.079 42.033 42.059 0.087 0.000 0.919 101 L HN 0.021 nan 8.230 nan 0.000 0.442 102 K N -0.606 119.808 120.400 0.023 0.000 2.366 102 K HA -0.093 4.227 4.320 0.001 0.000 0.198 102 K C 1.945 178.561 176.600 0.026 0.000 1.044 102 K CA 0.560 56.860 56.287 0.022 0.000 0.973 102 K CB 0.181 32.690 32.500 0.014 0.000 0.767 102 K HN 0.410 nan 8.250 nan 0.000 0.475 103 Q N 0.202 120.020 119.800 0.030 0.000 2.061 103 Q HA -0.015 4.326 4.340 0.001 0.000 0.195 103 Q C 0.469 176.491 176.000 0.035 0.000 0.967 103 Q CA 0.534 56.354 55.803 0.030 0.000 0.829 103 Q CB 0.287 29.043 28.738 0.031 0.000 0.900 103 Q HN 0.119 nan 8.270 nan 0.000 0.450 104 Q N 1.936 121.767 119.800 0.052 0.000 2.239 104 Q HA 0.018 4.358 4.340 0.001 0.000 0.286 104 Q C -0.983 175.041 176.000 0.040 0.000 1.102 104 Q CA 0.705 56.539 55.803 0.051 0.000 0.936 104 Q CB 0.106 28.890 28.738 0.077 0.000 1.127 104 Q HN 0.246 nan 8.270 nan 0.000 0.380 105 N N 4.730 123.445 118.700 0.025 0.000 2.424 105 N HA 0.503 5.244 4.740 0.001 0.000 0.271 105 N C -2.413 173.103 175.510 0.009 0.000 0.985 105 N CA -1.170 51.891 53.050 0.018 0.000 0.921 105 N CB 1.288 39.783 38.487 0.014 0.000 1.149 105 N HN 0.332 nan 8.380 nan 0.000 0.492 106 P HA 0.408 nan 4.420 nan 0.000 0.305 106 P C -1.269 176.021 177.300 -0.016 0.000 1.296 106 P CA -0.775 62.321 63.100 -0.006 0.000 1.179 106 P CB 1.635 33.334 31.700 -0.003 0.000 1.766 107 R N 0.238 120.718 120.500 -0.033 0.000 4.624 107 R HA 0.253 4.593 4.340 0.001 0.000 0.214 107 R C 0.336 176.585 176.300 -0.084 0.000 2.026 107 R CA -0.345 55.733 56.100 -0.038 0.000 1.676 107 R CB -1.205 29.077 30.300 -0.031 0.000 1.291 107 R HN 0.352 nan 8.270 nan 0.000 0.739 108 L N 1.337 122.523 121.223 -0.063 0.000 2.706 108 L HA -0.082 4.258 4.340 0.001 0.000 0.282 108 L C -0.415 176.412 176.870 -0.072 0.000 1.219 108 L CA 0.378 55.172 54.840 -0.077 0.000 0.935 108 L CB 0.448 42.508 42.059 0.002 0.000 1.204 108 L HN 0.027 nan 8.230 nan 0.000 0.491 109 V N 6.946 126.747 119.914 -0.189 0.000 2.347 109 V HA 0.140 4.260 4.120 0.001 0.000 0.280 109 V C -0.334 175.894 176.094 0.223 0.000 1.021 109 V CA -0.355 61.927 62.300 -0.031 0.000 0.847 109 V CB 1.142 32.876 31.823 -0.148 0.000 0.990 109 V HN 0.586 nan 8.190 nan 0.000 0.444 110 Y N 5.197 125.551 120.300 0.090 0.000 2.518 110 Y HA 0.509 5.059 4.550 0.001 0.000 0.344 110 Y C -0.201 175.781 175.900 0.136 0.000 0.982 110 Y CA -0.900 57.265 58.100 0.108 0.000 1.234 110 Y CB 1.239 39.739 38.460 0.067 0.000 1.114 110 Y HN 0.428 nan 8.280 nan 0.000 0.515 111 V N 7.370 127.475 119.914 0.317 0.000 2.353 111 V HA 0.075 4.196 4.120 0.001 0.000 0.264 111 V C -0.059 176.036 176.094 0.001 0.000 1.049 111 V CA -0.545 61.819 62.300 0.107 0.000 0.896 111 V CB 0.480 32.392 31.823 0.149 0.000 1.025 111 V HN 0.888 nan 8.190 nan 0.000 0.475 112 C N 4.938 124.102 119.300 -0.226 0.000 2.322 112 C HA 0.600 5.060 4.460 0.001 0.000 0.324 112 C C -0.174 174.786 174.990 -0.049 0.000 1.284 112 C CA -0.570 58.340 59.018 -0.181 0.000 1.606 112 C CB 0.767 28.222 27.740 -0.475 0.000 2.251 112 C HN 0.892 nan 8.230 nan 0.000 0.502 113 D N 7.104 127.524 120.400 0.034 0.000 2.485 113 D HA 0.333 4.973 4.640 0.001 0.000 0.229 113 D C -1.923 174.353 176.300 -0.039 0.000 1.101 113 D CA -2.078 51.929 54.000 0.011 0.000 0.906 113 D CB 1.162 42.002 40.800 0.066 0.000 1.019 113 D HN 0.509 nan 8.370 nan 0.000 0.516 114 P HA -0.028 nan 4.420 nan 0.000 0.235 114 P C -0.075 176.895 177.300 -0.550 0.000 1.670 114 P CA -0.227 62.526 63.100 -0.578 0.000 1.017 114 P CB -0.233 31.139 31.700 -0.548 0.000 1.945 115 V N 3.078 122.839 119.914 -0.254 0.000 2.458 115 V HA -0.011 4.110 4.120 0.001 0.000 0.287 115 V C 1.689 177.724 176.094 -0.100 0.000 1.009 115 V CA 1.124 63.365 62.300 -0.098 0.000 1.091 115 V CB -0.227 31.696 31.823 0.167 0.000 0.960 115 V HN 0.417 nan 8.190 nan 0.000 0.476 116 M N 2.871 122.346 119.600 -0.208 0.000 2.075 116 M HA 0.402 4.882 4.480 0.001 0.000 0.358 116 M C 0.675 176.824 176.300 -0.252 0.000 0.855 116 M CA 0.576 55.790 55.300 -0.144 0.000 1.148 116 M CB 1.601 34.070 32.600 -0.218 0.000 2.163 116 M HN 0.811 nan 8.290 nan 0.000 0.734 117 G N 0.054 108.479 108.800 -0.624 0.000 2.327 117 G HA2 0.163 4.123 3.960 0.001 0.000 0.291 117 G HA3 0.163 4.123 3.960 0.001 0.000 0.291 117 G C -2.540 171.936 174.900 -0.707 0.000 1.290 117 G CA -0.571 43.843 45.100 -1.143 0.000 0.857 117 G HN 0.093 nan 8.290 nan 0.000 0.520 118 D N -1.044 119.052 120.400 -0.506 0.000 2.531 118 D HA 0.600 5.240 4.640 0.001 0.000 0.244 118 D C -1.119 174.964 176.300 -0.360 0.000 1.090 118 D CA -0.450 53.418 54.000 -0.220 0.000 0.989 118 D CB 2.724 43.489 40.800 -0.057 0.000 1.433 118 D HN 0.273 nan 8.370 nan 0.000 0.492 119 Q N 1.154 120.832 119.800 -0.204 0.000 2.282 119 Q HA 0.485 4.826 4.340 0.001 0.000 0.260 119 Q C -1.381 174.523 176.000 -0.160 0.000 0.964 119 Q CA -0.301 55.360 55.803 -0.237 0.000 0.880 119 Q CB 1.284 29.975 28.738 -0.078 0.000 1.286 119 Q HN 0.249 nan 8.270 nan 0.000 0.445 120 R N 2.849 123.244 120.500 -0.175 0.000 2.451 120 R HA 0.384 4.724 4.340 0.001 0.000 0.307 120 R C 0.546 176.791 176.300 -0.092 0.000 0.965 120 R CA -0.550 55.483 56.100 -0.112 0.000 0.865 120 R CB 0.817 31.051 30.300 -0.110 0.000 1.174 120 R HN 0.703 nan 8.270 nan 0.000 0.455 121 N N 1.335 120.002 118.700 -0.055 0.000 2.218 121 N HA -0.312 4.428 4.740 0.001 0.000 0.166 121 N C 1.127 176.631 175.510 -0.009 0.000 0.703 121 N CA 2.521 55.555 53.050 -0.027 0.000 0.906 121 N CB -0.064 38.413 38.487 -0.016 0.000 0.967 121 N HN 0.811 nan 8.380 nan 0.000 1.113 122 G N -1.465 107.322 108.800 -0.021 0.000 2.768 122 G HA2 0.128 4.088 3.960 0.001 0.000 0.201 122 G HA3 0.128 4.088 3.960 0.001 0.000 0.201 122 G C -0.056 174.842 174.900 -0.003 0.000 1.089 122 G CA -0.068 45.035 45.100 0.005 0.000 0.787 122 G HN 0.291 nan 8.290 nan 0.000 0.547 123 E N -0.290 119.876 120.200 -0.056 0.000 2.321 123 E HA 0.485 4.835 4.350 0.001 0.000 0.278 123 E C -1.130 175.310 176.600 -0.266 0.000 0.902 123 E CA -0.865 55.481 56.400 -0.089 0.000 0.758 123 E CB 2.227 31.902 29.700 -0.041 0.000 1.213 123 E HN 0.164 nan 8.360 nan 0.000 0.426 124 G N 0.627 109.075 108.800 -0.586 0.000 2.371 124 G HA2 0.538 4.498 3.960 0.001 0.000 0.326 124 G HA3 0.538 4.498 3.960 0.001 0.000 0.326 124 G C -0.459 173.953 174.900 -0.814 0.000 1.127 124 G CA -0.565 43.864 45.100 -1.119 0.000 0.885 124 G HN 0.484 nan 8.290 nan 0.000 0.477 125 A N 3.381 125.919 122.820 -0.470 0.000 2.396 125 A HA 0.502 4.822 4.320 0.001 0.000 0.279 125 A C 0.666 178.221 177.584 -0.049 0.000 1.165 125 A CA -0.289 51.653 52.037 -0.158 0.000 0.824 125 A CB 0.081 19.059 19.000 -0.036 0.000 1.100 125 A HN 0.620 nan 8.150 nan 0.000 0.516 126 M N 3.694 123.352 119.600 0.096 0.000 2.184 126 M HA 0.122 4.602 4.480 0.001 0.000 0.351 126 M C 0.278 176.739 176.300 0.270 0.000 1.395 126 M CA 0.508 55.935 55.300 0.212 0.000 1.117 126 M CB 0.186 32.916 32.600 0.217 0.000 1.708 126 M HN 0.895 nan 8.290 nan 0.000 0.468 127 Y N 2.579 122.929 120.300 0.083 0.000 2.153 127 Y HA -0.067 4.484 4.550 0.001 0.000 0.289 127 Y C 1.482 177.453 175.900 0.118 0.000 1.127 127 Y CA 0.166 58.295 58.100 0.048 0.000 1.131 127 Y CB -0.033 38.413 38.460 -0.023 0.000 0.995 127 Y HN 0.547 nan 8.280 nan 0.000 0.505 128 V N -0.886 119.231 119.914 0.338 0.000 3.170 128 V HA 0.353 4.473 4.120 0.001 0.000 0.309 128 V C -2.603 173.589 176.094 0.163 0.000 1.071 128 V CA -2.683 59.766 62.300 0.248 0.000 1.063 128 V CB 0.691 32.667 31.823 0.255 0.000 1.123 128 V HN -0.128 nan 8.190 nan 0.000 0.464 129 P HA 0.215 nan 4.420 nan 0.000 0.272 129 P C -0.315 177.038 177.300 0.088 0.000 1.223 129 P CA -0.067 63.088 63.100 0.092 0.000 0.784 129 P CB 0.339 32.081 31.700 0.070 0.000 0.923 130 D N 0.687 121.130 120.400 0.073 0.000 2.363 130 D HA -0.121 4.520 4.640 0.001 0.000 0.226 130 D C 0.631 176.962 176.300 0.051 0.000 1.020 130 D CA 0.689 54.726 54.000 0.061 0.000 0.892 130 D CB -0.720 40.111 40.800 0.052 0.000 0.900 130 D HN 0.489 nan 8.370 nan 0.000 0.531 131 D N -0.205 120.226 120.400 0.050 0.000 2.340 131 D HA -0.033 4.607 4.640 0.001 0.000 0.220 131 D C 1.707 178.032 176.300 0.042 0.000 1.039 131 D CA 0.006 54.029 54.000 0.039 0.000 0.866 131 D CB -0.194 40.625 40.800 0.032 0.000 0.913 131 D HN 0.190 nan 8.370 nan 0.000 0.523 132 L N -0.464 120.799 121.223 0.067 0.000 2.354 132 L HA 0.108 4.449 4.340 0.001 0.000 0.212 132 L C 1.930 178.887 176.870 0.144 0.000 1.091 132 L CA 0.013 54.907 54.840 0.090 0.000 0.828 132 L CB -0.130 42.021 42.059 0.153 0.000 0.973 132 L HN 0.145 nan 8.230 nan 0.000 0.461 133 L N 1.298 122.592 121.223 0.118 0.000 1.989 133 L HA -0.114 4.227 4.340 0.001 0.000 0.211 133 L C -0.539 176.381 176.870 0.083 0.000 1.071 133 L CA 2.311 57.209 54.840 0.097 0.000 0.749 133 L CB -1.572 40.499 42.059 0.019 0.000 0.890 133 L HN 0.038 nan 8.230 nan 0.000 0.431 134 P HA -0.174 nan 4.420 nan 0.000 0.214 134 P C 2.077 179.396 177.300 0.032 0.000 1.163 134 P CA 1.918 65.036 63.100 0.030 0.000 0.889 134 P CB -0.100 31.611 31.700 0.018 0.000 0.790 135 V N -1.922 118.001 119.914 0.016 0.000 2.332 135 V HA -0.278 3.842 4.120 0.001 0.000 0.248 135 V C 2.236 178.316 176.094 -0.025 0.000 1.055 135 V CA 1.820 64.103 62.300 -0.029 0.000 1.038 135 V CB -1.438 30.331 31.823 -0.090 0.000 0.651 135 V HN 0.094 nan 8.190 nan 0.000 0.450 136 Y N -0.183 120.119 120.300 0.004 0.000 2.242 136 Y HA -0.178 4.372 4.550 0.001 0.000 0.291 136 Y C 2.871 178.762 175.900 -0.014 0.000 1.137 136 Y CA 1.884 59.983 58.100 -0.001 0.000 1.181 136 Y CB -0.031 38.418 38.460 -0.019 0.000 0.989 136 Y HN 0.040 nan 8.280 nan 0.000 0.527 137 R N 0.598 121.185 120.500 0.146 0.000 2.062 137 R HA -0.119 4.222 4.340 0.001 0.000 0.226 137 R C 1.610 177.937 176.300 0.045 0.000 1.125 137 R CA 1.724 57.864 56.100 0.066 0.000 0.966 137 R CB -0.076 30.242 30.300 0.031 0.000 0.861 137 R HN 0.404 nan 8.270 nan 0.000 0.433 138 E N -0.428 119.794 120.200 0.037 0.000 2.190 138 E HA -0.053 4.298 4.350 0.001 0.000 0.191 138 E C 1.622 178.234 176.600 0.021 0.000 0.978 138 E CA 0.813 57.227 56.400 0.022 0.000 0.839 138 E CB 0.412 30.120 29.700 0.013 0.000 0.787 138 E HN 0.289 nan 8.360 nan 0.000 0.473 139 K N -0.203 120.207 120.400 0.018 0.000 2.403 139 K HA 0.106 4.426 4.320 0.001 0.000 0.199 139 K C 2.013 178.637 176.600 0.039 0.000 1.199 139 K CA 0.184 56.479 56.287 0.013 0.000 0.924 139 K CB 0.608 33.099 32.500 -0.015 0.000 1.137 139 K HN -0.128 nan 8.250 nan 0.000 0.510 140 V N 1.429 121.371 119.914 0.046 0.000 2.239 140 V HA -0.199 3.922 4.120 0.001 0.000 0.242 140 V C 2.243 178.426 176.094 0.147 0.000 1.038 140 V CA 1.490 63.858 62.300 0.114 0.000 1.002 140 V CB -0.455 31.420 31.823 0.087 0.000 0.641 140 V HN -0.010 nan 8.190 nan 0.000 0.449 141 V N 0.550 120.535 119.914 0.119 0.000 2.324 141 V HA -0.181 3.939 4.120 0.001 0.000 0.250 141 V C 0.132 176.256 176.094 0.049 0.000 1.060 141 V CA 2.552 64.885 62.300 0.055 0.000 1.042 141 V CB -2.100 29.742 31.823 0.033 0.000 0.650 141 V HN 0.486 nan 8.190 nan 0.000 0.450 142 P HA -0.152 nan 4.420 nan 0.000 0.217 142 P C 1.473 178.820 177.300 0.079 0.000 1.148 142 P CA 1.988 65.123 63.100 0.057 0.000 0.834 142 P CB -0.150 31.579 31.700 0.049 0.000 0.783 143 V N -5.810 114.179 119.914 0.124 0.000 3.542 143 V HA 0.520 4.641 4.120 0.001 0.000 0.296 143 V C 0.741 177.004 176.094 0.282 0.000 1.364 143 V CA -0.237 62.175 62.300 0.186 0.000 1.118 143 V CB -1.007 30.931 31.823 0.192 0.000 0.972 143 V HN -0.067 nan 8.190 nan 0.000 0.430 144 A N 0.463 123.338 122.820 0.092 0.000 2.322 144 A HA 0.545 4.866 4.320 0.001 0.000 0.269 144 A C 0.690 178.260 177.584 -0.024 0.000 1.094 144 A CA 0.060 51.998 52.037 -0.164 0.000 0.807 144 A CB 0.525 19.340 19.000 -0.308 0.000 1.047 144 A HN 0.380 nan 8.150 nan 0.000 0.487 145 D N 0.263 120.652 120.400 -0.020 0.000 2.514 145 D HA 0.199 4.840 4.640 0.001 0.000 0.249 145 D C -0.111 176.221 176.300 0.054 0.000 1.036 145 D CA 1.034 55.069 54.000 0.059 0.000 0.911 145 D CB 0.437 41.302 40.800 0.108 0.000 1.145 145 D HN 0.494 nan 8.370 nan 0.000 0.495 146 I N 2.535 123.117 120.570 0.020 0.000 2.468 146 I HA 0.316 4.486 4.170 0.001 0.000 0.285 146 I C -0.705 175.396 176.117 -0.026 0.000 1.039 146 I CA -0.775 60.550 61.300 0.041 0.000 1.074 146 I CB 2.155 40.214 38.000 0.099 0.000 1.228 146 I HN -0.159 nan 8.210 nan 0.000 0.436 147 I N 2.574 123.127 120.570 -0.029 0.000 2.509 147 I HA 0.565 4.736 4.170 0.001 0.000 0.293 147 I C 0.279 176.384 176.117 -0.021 0.000 1.020 147 I CA -0.424 60.841 61.300 -0.059 0.000 1.088 147 I CB 2.174 40.115 38.000 -0.098 0.000 1.267 147 I HN 0.540 nan 8.210 nan 0.000 0.430 148 T N 2.504 117.053 114.554 -0.009 0.000 3.326 148 T HA 0.461 4.811 4.350 0.001 0.000 0.274 148 T C -2.202 172.452 174.700 -0.077 0.000 1.608 148 T CA -1.610 60.495 62.100 0.008 0.000 1.433 148 T CB -0.230 68.708 68.868 0.117 0.000 1.034 148 T HN 0.522 nan 8.240 nan 0.000 0.694 149 P HA 0.265 nan 4.420 nan 0.000 0.276 149 P C -0.196 177.017 177.300 -0.145 0.000 1.261 149 P CA -0.474 62.536 63.100 -0.149 0.000 0.800 149 P CB 1.175 32.774 31.700 -0.169 0.000 1.066 150 N N -0.655 117.960 118.700 -0.142 0.000 2.366 150 N HA 0.035 4.776 4.740 0.001 0.000 0.277 150 N C 1.329 176.784 175.510 -0.091 0.000 1.275 150 N CA -0.537 52.450 53.050 -0.105 0.000 0.964 150 N CB 0.334 38.786 38.487 -0.057 0.000 1.167 150 N HN 0.535 nan 8.380 nan 0.000 0.568 151 Q N 0.022 119.791 119.800 -0.050 0.000 2.096 151 Q HA -0.112 4.228 4.340 0.001 0.000 0.197 151 Q C 1.673 177.660 176.000 -0.021 0.000 0.964 151 Q CA 1.096 56.870 55.803 -0.048 0.000 0.838 151 Q CB -0.059 28.659 28.738 -0.033 0.000 0.906 151 Q HN 0.664 nan 8.270 nan 0.000 0.444 152 F N 2.004 121.872 119.950 -0.137 0.000 2.202 152 F HA -0.154 4.374 4.527 0.001 0.000 0.301 152 F C 1.551 177.260 175.800 -0.152 0.000 1.082 152 F CA 1.822 59.739 58.000 -0.140 0.000 1.313 152 F CB 0.009 38.918 39.000 -0.152 0.000 1.024 152 F HN 0.159 nan 8.300 nan 0.000 0.495 153 E N 0.137 120.179 120.200 -0.264 0.000 2.051 153 E HA -0.067 4.284 4.350 0.001 0.000 0.189 153 E C 2.456 178.872 176.600 -0.307 0.000 0.979 153 E CA 0.831 56.999 56.400 -0.387 0.000 0.803 153 E CB -0.507 29.021 29.700 -0.287 0.000 0.761 153 E HN 0.422 nan 8.360 nan 0.000 0.451 154 A N 1.940 124.633 122.820 -0.212 0.000 1.908 154 A HA -0.274 4.046 4.320 0.001 0.000 0.218 154 A C 1.971 179.449 177.584 -0.177 0.000 1.181 154 A CA 1.690 53.622 52.037 -0.175 0.000 0.627 154 A CB -0.497 18.421 19.000 -0.137 0.000 0.818 154 A HN 0.185 nan 8.150 nan 0.000 0.445 155 E N -0.078 120.012 120.200 -0.184 0.000 2.005 155 E HA -0.194 4.156 4.350 0.001 0.000 0.198 155 E C 2.009 178.489 176.600 -0.200 0.000 1.010 155 E CA 1.342 57.641 56.400 -0.168 0.000 0.825 155 E CB -0.458 29.160 29.700 -0.138 0.000 0.769 155 E HN 0.584 nan 8.360 nan 0.000 0.456 156 L N 0.903 121.935 121.223 -0.319 0.000 2.010 156 L HA -0.299 4.041 4.340 0.001 0.000 0.219 156 L C 2.684 179.434 176.870 -0.201 0.000 1.077 156 L CA 1.302 55.955 54.840 -0.312 0.000 0.773 156 L CB -0.671 41.082 42.059 -0.509 0.000 0.892 156 L HN 0.226 nan 8.230 nan 0.000 0.436 157 L N -0.593 120.507 121.223 -0.206 0.000 2.081 157 L HA -0.242 4.098 4.340 0.001 0.000 0.212 157 L C 2.593 179.407 176.870 -0.094 0.000 1.080 157 L CA 2.105 56.864 54.840 -0.135 0.000 0.754 157 L CB -0.843 41.130 42.059 -0.144 0.000 0.893 157 L HN 0.556 nan 8.230 nan 0.000 0.433 158 T N -4.859 109.635 114.554 -0.100 0.000 3.037 158 T HA 0.236 4.587 4.350 0.001 0.000 0.251 158 T C 1.431 176.096 174.700 -0.059 0.000 1.079 158 T CA 0.433 62.491 62.100 -0.070 0.000 1.067 158 T CB 0.652 69.478 68.868 -0.070 0.000 0.948 158 T HN 0.435 nan 8.240 nan 0.000 0.496 159 G N 1.764 110.519 108.800 -0.073 0.000 2.153 159 G HA2 -0.286 3.675 3.960 0.001 0.000 0.252 159 G HA3 -0.286 3.675 3.960 0.001 0.000 0.252 159 G C 0.009 174.882 174.900 -0.044 0.000 0.994 159 G CA 0.234 45.301 45.100 -0.055 0.000 0.698 159 G HN 0.896 nan 8.290 nan 0.000 0.521 160 R N -0.218 120.248 120.500 -0.057 0.000 2.532 160 R HA 0.603 4.944 4.340 0.001 0.000 0.297 160 R C -0.004 176.249 176.300 -0.077 0.000 0.984 160 R CA -0.874 55.197 56.100 -0.048 0.000 0.884 160 R CB 0.920 31.197 30.300 -0.039 0.000 1.182 160 R HN 0.133 nan 8.270 nan 0.000 0.442 161 K N 3.728 124.079 120.400 -0.081 0.000 2.154 161 K HA 0.311 4.631 4.320 0.001 0.000 0.264 161 K C -0.523 175.892 176.600 -0.309 0.000 1.008 161 K CA -0.291 55.892 56.287 -0.173 0.000 0.937 161 K CB 0.813 33.226 32.500 -0.145 0.000 1.002 161 K HN 0.513 nan 8.250 nan 0.000 0.469 162 I N 4.026 124.364 120.570 -0.387 0.000 2.339 162 I HA 0.156 4.327 4.170 0.001 0.000 0.290 162 I C 0.181 176.001 176.117 -0.495 0.000 0.994 162 I CA -0.502 60.591 61.300 -0.345 0.000 1.191 162 I CB 1.038 38.937 38.000 -0.169 0.000 1.343 162 I HN 0.740 nan 8.210 nan 0.000 0.458 163 H N 3.938 123.005 119.070 -0.005 0.000 3.078 163 H HA 0.294 4.850 4.556 0.001 0.000 0.263 163 H C -0.193 175.131 175.328 -0.007 0.000 1.177 163 H CA -0.070 55.975 56.048 -0.005 0.000 1.128 163 H CB 0.764 30.524 29.762 -0.004 0.000 1.623 163 H HN 0.646 nan 8.280 nan 0.000 0.592 164 S N -1.243 114.495 115.700 0.063 0.000 2.643 164 S HA 0.090 4.560 4.470 0.001 0.000 0.266 164 S C 0.525 175.132 174.600 0.012 0.000 1.130 164 S CA -0.813 57.410 58.200 0.039 0.000 0.817 164 S CB 2.753 65.980 63.200 0.045 0.000 1.107 164 S HN 0.101 nan 8.310 nan 0.000 0.471 165 Q N 0.489 120.293 119.800 0.008 0.000 2.084 165 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 165 Q C 1.862 177.863 176.000 0.002 0.000 0.978 165 Q CA 1.874 57.677 55.803 0.001 0.000 0.844 165 Q CB -0.271 28.467 28.738 -0.000 0.000 0.898 165 Q HN 0.827 nan 8.270 nan 0.000 0.426 166 E N 0.642 120.847 120.200 0.007 0.000 2.033 166 E HA -0.273 4.077 4.350 0.001 0.000 0.199 166 E C 1.588 178.193 176.600 0.008 0.000 1.011 166 E CA 1.814 58.219 56.400 0.009 0.000 0.815 166 E CB -0.106 29.602 29.700 0.012 0.000 0.755 166 E HN 0.521 nan 8.360 nan 0.000 0.451 167 E N -0.443 119.763 120.200 0.010 0.000 2.511 167 E HA 0.000 4.351 4.350 0.001 0.000 0.196 167 E C 1.469 178.059 176.600 -0.017 0.000 1.066 167 E CA 0.675 57.076 56.400 0.003 0.000 0.871 167 E CB 0.217 29.927 29.700 0.017 0.000 0.863 167 E HN 0.286 nan 8.360 nan 0.000 0.520 168 A N 1.002 123.811 122.820 -0.019 0.000 2.030 168 A HA 0.125 4.445 4.320 0.001 0.000 0.215 168 A C 2.070 179.639 177.584 -0.026 0.000 1.164 168 A CA 0.310 52.327 52.037 -0.033 0.000 0.697 168 A CB -0.211 18.771 19.000 -0.030 0.000 0.827 168 A HN 0.319 nan 8.150 nan 0.000 0.457 169 L N -1.144 120.073 121.223 -0.009 0.000 2.341 169 L HA -0.009 4.332 4.340 0.001 0.000 0.214 169 L C 2.242 179.116 176.870 0.007 0.000 1.115 169 L CA 0.860 55.703 54.840 0.005 0.000 0.820 169 L CB -0.341 41.729 42.059 0.017 0.000 0.944 169 L HN 0.364 nan 8.230 nan 0.000 0.452 170 E N -0.067 120.133 120.200 -0.000 0.000 2.152 170 E HA -0.136 4.214 4.350 0.001 0.000 0.192 170 E C 2.234 178.826 176.600 -0.013 0.000 0.983 170 E CA 0.686 57.086 56.400 0.001 0.000 0.818 170 E CB 0.176 29.876 29.700 0.001 0.000 0.758 170 E HN 0.148 nan 8.360 nan 0.000 0.467 171 V N 0.484 120.378 119.914 -0.033 0.000 2.453 171 V HA -0.234 3.887 4.120 0.001 0.000 0.247 171 V C 2.098 178.147 176.094 -0.074 0.000 1.048 171 V CA 1.460 63.727 62.300 -0.056 0.000 1.049 171 V CB -0.287 31.492 31.823 -0.074 0.000 0.672 171 V HN 0.352 nan 8.190 nan 0.000 0.457 172 M N -0.453 119.100 119.600 -0.078 0.000 2.086 172 M HA -0.174 4.307 4.480 0.001 0.000 0.261 172 M C 2.017 178.240 176.300 -0.128 0.000 1.067 172 M CA 1.857 57.069 55.300 -0.146 0.000 1.116 172 M CB -0.695 31.839 32.600 -0.110 0.000 1.348 172 M HN 0.298 nan 8.290 nan 0.000 0.407 173 D N 0.390 120.807 120.400 0.028 0.000 2.149 173 D HA -0.170 4.471 4.640 0.001 0.000 0.198 173 D C 1.884 178.226 176.300 0.070 0.000 0.990 173 D CA 1.417 55.497 54.000 0.132 0.000 0.839 173 D CB -0.264 40.590 40.800 0.090 0.000 0.948 173 D HN 0.373 nan 8.370 nan 0.000 0.460 174 M N -0.199 119.406 119.600 0.008 0.000 2.213 174 M HA -0.104 4.376 4.480 0.001 0.000 0.263 174 M C 2.143 178.431 176.300 -0.019 0.000 1.062 174 M CA 0.880 56.178 55.300 -0.004 0.000 1.105 174 M CB -0.021 32.566 32.600 -0.022 0.000 1.385 174 M HN 0.026 nan 8.290 nan 0.000 0.417 175 L N -1.285 119.893 121.223 -0.076 0.000 2.005 175 L HA -0.238 4.102 4.340 0.001 0.000 0.207 175 L C 2.590 179.425 176.870 -0.059 0.000 1.072 175 L CA 1.070 55.843 54.840 -0.111 0.000 0.744 175 L CB -1.169 40.764 42.059 -0.209 0.000 0.895 175 L HN 0.343 nan 8.230 nan 0.000 0.433 176 H N -0.360 118.708 119.070 -0.004 0.000 2.394 176 H HA -0.166 4.390 4.556 0.001 0.000 0.297 176 H C 2.576 177.907 175.328 0.005 0.000 1.113 176 H CA 1.701 57.752 56.048 0.004 0.000 1.277 176 H CB -0.275 29.491 29.762 0.007 0.000 1.370 176 H HN 0.276 nan 8.280 nan 0.000 0.506 177 S N 0.323 116.100 115.700 0.128 0.000 2.399 177 S HA -0.107 4.364 4.470 0.001 0.000 0.231 177 S C 2.207 176.837 174.600 0.050 0.000 1.022 177 S CA 0.901 59.144 58.200 0.072 0.000 0.983 177 S CB -0.143 63.086 63.200 0.048 0.000 0.803 177 S HN 0.370 nan 8.310 nan 0.000 0.480 178 M N 0.018 119.641 119.600 0.038 0.000 2.476 178 M HA 0.085 4.565 4.480 0.001 0.000 0.262 178 M C 1.836 178.158 176.300 0.038 0.000 1.079 178 M CA 1.087 56.403 55.300 0.027 0.000 1.104 178 M CB 0.005 32.611 32.600 0.009 0.000 1.409 178 M HN 0.559 nan 8.290 nan 0.000 0.467 179 G N -0.706 108.127 108.800 0.054 0.000 4.077 179 G HA2 -0.063 3.898 3.960 0.001 0.000 0.199 179 G HA3 -0.063 3.898 3.960 0.001 0.000 0.199 179 G C -2.450 172.498 174.900 0.080 0.000 1.302 179 G CA -0.852 44.284 45.100 0.061 0.000 0.918 179 G HN 0.217 nan 8.290 nan 0.000 0.369 180 P HA 0.304 nan 4.420 nan 0.000 0.264 180 P C -0.115 177.321 177.300 0.228 0.000 1.229 180 P CA 0.174 63.328 63.100 0.090 0.000 0.780 180 P CB 0.659 32.368 31.700 0.015 0.000 0.808 181 D N 0.854 121.366 120.400 0.186 0.000 2.312 181 D HA -0.038 4.603 4.640 0.001 0.000 0.211 181 D C 0.231 176.691 176.300 0.266 0.000 0.964 181 D CA 1.343 55.451 54.000 0.180 0.000 0.877 181 D CB 0.188 41.029 40.800 0.068 0.000 0.924 181 D HN 0.303 nan 8.370 nan 0.000 0.515 182 T N 0.488 115.197 114.554 0.257 0.000 2.848 182 T HA 0.491 4.842 4.350 0.001 0.000 0.285 182 T C -0.350 174.434 174.700 0.139 0.000 0.995 182 T CA -0.545 61.701 62.100 0.243 0.000 0.970 182 T CB 2.820 71.784 68.868 0.160 0.000 0.976 182 T HN -0.334 nan 8.240 nan 0.000 0.441 183 V N 3.129 123.100 119.914 0.094 0.000 2.925 183 V HA 0.757 4.878 4.120 0.001 0.000 0.311 183 V C -0.921 175.185 176.094 0.021 0.000 1.104 183 V CA -0.716 61.557 62.300 -0.045 0.000 0.954 183 V CB 2.430 34.094 31.823 -0.265 0.000 1.022 183 V HN 0.686 nan 8.190 nan 0.000 0.427 184 V N 4.723 124.648 119.914 0.018 0.000 2.655 184 V HA 0.439 4.560 4.120 0.001 0.000 0.301 184 V C -0.827 175.252 176.094 -0.025 0.000 1.082 184 V CA -0.392 61.939 62.300 0.051 0.000 0.899 184 V CB 2.111 34.039 31.823 0.176 0.000 1.014 184 V HN 0.647 nan 8.190 nan 0.000 0.429 185 I N 4.782 125.324 120.570 -0.047 0.000 2.281 185 I HA 0.144 4.315 4.170 0.001 0.000 0.293 185 I C 1.840 177.877 176.117 -0.134 0.000 1.085 185 I CA 0.220 61.466 61.300 -0.090 0.000 1.257 185 I CB 1.102 39.059 38.000 -0.072 0.000 1.430 185 I HN 0.862 nan 8.210 nan 0.000 0.489 186 T N 1.534 115.945 114.554 -0.239 0.000 2.977 186 T HA -0.038 4.313 4.350 0.001 0.000 0.271 186 T C 0.675 175.210 174.700 -0.275 0.000 1.105 186 T CA 0.769 62.610 62.100 -0.432 0.000 1.116 186 T CB -0.059 68.409 68.868 -0.666 0.000 0.878 186 T HN 0.646 nan 8.240 nan 0.000 0.509 187 S N -0.346 115.254 115.700 -0.166 0.000 2.578 187 S HA 0.562 5.033 4.470 0.001 0.000 0.285 187 S C -0.916 173.641 174.600 -0.073 0.000 1.126 187 S CA -0.327 57.811 58.200 -0.104 0.000 0.878 187 S CB 1.433 64.574 63.200 -0.098 0.000 1.091 187 S HN 1.071 nan 8.310 nan 0.000 0.450 188 S N 1.271 116.942 115.700 -0.049 0.000 2.625 188 S HA 0.525 4.996 4.470 0.001 0.000 0.271 188 S C 0.120 174.705 174.600 -0.026 0.000 1.161 188 S CA -0.896 57.281 58.200 -0.037 0.000 0.820 188 S CB 0.752 63.929 63.200 -0.037 0.000 1.137 188 S HN 0.739 nan 8.310 nan 0.000 0.470 189 N N -0.118 118.569 118.700 -0.022 0.000 2.270 189 N HA 0.119 4.860 4.740 0.001 0.000 0.181 189 N C 0.007 175.514 175.510 -0.006 0.000 1.016 189 N CA 0.314 53.355 53.050 -0.014 0.000 0.870 189 N CB -0.436 38.046 38.487 -0.009 0.000 0.979 189 N HN 0.469 nan 8.380 nan 0.000 0.431 190 L N 2.101 123.321 121.223 -0.005 0.000 2.693 190 L HA -0.120 4.220 4.340 0.001 0.000 0.292 190 L C 0.166 177.036 176.870 0.000 0.000 1.243 190 L CA -0.217 54.623 54.840 0.000 0.000 0.903 190 L CB -0.057 41.999 42.059 -0.004 0.000 1.160 190 L HN 0.221 nan 8.230 nan 0.000 0.496 191 L N 4.399 125.623 121.223 0.002 0.000 2.361 191 L HA 0.162 4.502 4.340 0.001 0.000 0.278 191 L C 0.588 177.454 176.870 -0.007 0.000 1.113 191 L CA 0.433 55.272 54.840 -0.002 0.000 0.849 191 L CB 1.019 43.076 42.059 -0.004 0.000 1.155 191 L HN 0.731 nan 8.230 nan 0.000 0.452 192 S N 4.695 120.392 115.700 -0.006 0.000 2.586 192 S HA 0.484 4.955 4.470 0.001 0.000 0.274 192 S C -1.822 172.747 174.600 -0.052 0.000 1.281 192 S CA -1.070 57.118 58.200 -0.021 0.000 1.035 192 S CB 0.968 64.165 63.200 -0.004 0.000 0.962 192 S HN 0.633 nan 8.310 nan 0.000 0.512 193 P HA 0.042 nan 4.420 nan 0.000 0.240 193 P C 0.799 178.016 177.300 -0.138 0.000 1.186 193 P CA 0.540 63.590 63.100 -0.082 0.000 0.755 193 P CB 0.042 31.699 31.700 -0.071 0.000 0.870 194 R N -1.521 118.860 120.500 -0.197 0.000 2.365 194 R HA 0.363 4.704 4.340 0.001 0.000 0.223 194 R C 0.882 177.017 176.300 -0.274 0.000 0.899 194 R CA 0.624 56.496 56.100 -0.380 0.000 1.059 194 R CB 0.619 30.442 30.300 -0.795 0.000 1.086 194 R HN 0.207 nan 8.270 nan 0.000 0.522 195 G N -0.380 108.359 108.800 -0.102 0.000 2.440 195 G HA2 -0.192 3.768 3.960 0.001 0.000 0.684 195 G HA3 -0.192 3.768 3.960 0.001 0.000 0.684 195 G C 0.188 175.113 174.900 0.042 0.000 1.309 195 G CA -0.377 44.715 45.100 -0.014 0.000 0.931 195 G HN -0.018 nan 8.290 nan 0.000 0.612 196 S N -0.661 115.056 115.700 0.028 0.000 2.469 196 S HA -0.037 4.433 4.470 0.001 0.000 0.238 196 S C 1.542 176.153 174.600 0.017 0.000 0.998 196 S CA 1.789 60.000 58.200 0.018 0.000 0.957 196 S CB -0.109 63.093 63.200 0.004 0.000 0.764 196 S HN 0.606 nan 8.310 nan 0.000 0.514 197 D N -0.467 119.958 120.400 0.042 0.000 2.317 197 D HA 0.077 4.717 4.640 0.001 0.000 0.211 197 D C -0.432 175.736 176.300 -0.220 0.000 0.966 197 D CA 0.675 54.626 54.000 -0.081 0.000 0.876 197 D CB 0.196 40.925 40.800 -0.117 0.000 0.927 197 D HN 0.328 nan 8.370 nan 0.000 0.519 198 Y N 0.076 120.264 120.300 -0.186 0.000 2.409 198 Y HA 0.416 4.966 4.550 0.001 0.000 0.339 198 Y C 0.117 175.973 175.900 -0.073 0.000 1.033 198 Y CA -1.042 56.972 58.100 -0.143 0.000 1.094 198 Y CB 1.210 39.598 38.460 -0.119 0.000 1.210 198 Y HN -0.229 nan 8.280 nan 0.000 0.456 199 L N 4.241 125.507 121.223 0.071 0.000 2.357 199 L HA 0.516 4.857 4.340 0.001 0.000 0.273 199 L C -0.631 176.275 176.870 0.061 0.000 1.080 199 L CA -0.748 54.117 54.840 0.042 0.000 0.803 199 L CB 1.293 43.363 42.059 0.019 0.000 1.174 199 L HN 0.716 nan 8.230 nan 0.000 0.443 200 M N 3.920 123.538 119.600 0.029 0.000 2.243 200 M HA 0.558 5.038 4.480 0.001 0.000 0.324 200 M C -1.046 175.253 176.300 -0.002 0.000 1.031 200 M CA -0.439 54.874 55.300 0.022 0.000 0.949 200 M CB 1.658 34.265 32.600 0.013 0.000 1.615 200 M HN 0.655 nan 8.290 nan 0.000 0.430 201 A N 4.635 127.459 122.820 0.007 0.000 2.340 201 A HA 0.877 5.198 4.320 0.001 0.000 0.331 201 A C -1.630 175.960 177.584 0.009 0.000 1.140 201 A CA -0.640 51.391 52.037 -0.011 0.000 0.801 201 A CB 1.222 20.225 19.000 0.005 0.000 1.234 201 A HN 0.727 nan 8.150 nan 0.000 0.469 202 L N 0.313 121.536 121.223 0.000 0.000 2.350 202 L HA 0.925 5.265 4.340 0.001 0.000 0.260 202 L C 0.298 177.184 176.870 0.027 0.000 1.015 202 L CA 0.068 54.916 54.840 0.013 0.000 0.821 202 L CB 2.206 44.262 42.059 -0.005 0.000 1.370 202 L HN 1.184 nan 8.230 nan 0.000 0.416 203 G N -0.015 108.811 108.800 0.043 0.000 2.572 203 G HA2 0.538 4.498 3.960 0.001 0.000 0.306 203 G HA3 0.538 4.498 3.960 0.001 0.000 0.306 203 G C -1.674 173.279 174.900 0.088 0.000 1.510 203 G CA -0.145 44.993 45.100 0.064 0.000 0.939 203 G HN 0.701 nan 8.290 nan 0.000 0.596 204 S N 0.609 116.387 115.700 0.131 0.000 2.526 204 S HA 0.771 5.241 4.470 0.001 0.000 0.293 204 S C -0.682 174.083 174.600 0.275 0.000 1.092 204 S CA -0.786 57.529 58.200 0.191 0.000 0.980 204 S CB 2.475 65.812 63.200 0.229 0.000 1.048 204 S HN 0.818 nan 8.310 nan 0.000 0.483 205 Q N 1.609 121.488 119.800 0.131 0.000 2.357 205 Q HA 0.347 4.687 4.340 0.001 0.000 0.266 205 Q C -0.696 175.241 176.000 -0.105 0.000 1.021 205 Q CA -0.520 55.319 55.803 0.060 0.000 0.784 205 Q CB 1.114 29.895 28.738 0.072 0.000 1.243 205 Q HN 0.784 nan 8.270 nan 0.000 0.465 206 R N 3.801 124.095 120.500 -0.343 0.000 2.891 206 R HA 0.193 4.533 4.340 0.001 0.000 0.248 206 R C -0.986 175.224 176.300 -0.150 0.000 1.439 206 R CA 0.048 55.951 56.100 -0.329 0.000 1.288 206 R CB 0.099 30.056 30.300 -0.571 0.000 1.212 206 R HN 0.529 nan 8.270 nan 0.000 0.605 207 T N 3.692 118.201 114.554 -0.076 0.000 2.901 207 T HA 0.081 4.431 4.350 0.001 0.000 0.301 207 T C 0.238 174.921 174.700 -0.027 0.000 1.012 207 T CA -0.097 61.984 62.100 -0.031 0.000 1.135 207 T CB 0.778 69.641 68.868 -0.008 0.000 0.936 207 T HN 0.397 nan 8.240 nan 0.000 0.539 208 R N 2.328 122.820 120.500 -0.014 0.000 2.287 208 R HA 0.531 4.872 4.340 0.001 0.000 0.327 208 R C -0.008 176.290 176.300 -0.002 0.000 1.109 208 R CA -0.457 55.637 56.100 -0.010 0.000 1.013 208 R CB 0.032 30.329 30.300 -0.004 0.000 1.126 208 R HN 0.771 nan 8.270 nan 0.000 0.503 209 A N 5.536 128.354 122.820 -0.003 0.000 2.272 209 A HA 0.474 4.794 4.320 0.001 0.000 0.275 209 A C -2.178 175.407 177.584 0.002 0.000 1.096 209 A CA -1.455 50.582 52.037 0.001 0.000 0.822 209 A CB 0.032 19.032 19.000 0.000 0.000 1.088 209 A HN 0.548 nan 8.150 nan 0.000 0.495 210 P HA 0.101 nan 4.420 nan 0.000 0.265 210 P C -0.295 177.006 177.300 0.002 0.000 1.187 210 P CA 1.033 64.135 63.100 0.003 0.000 0.766 210 P CB 0.256 31.958 31.700 0.004 0.000 0.820 211 D N 2.363 122.764 120.400 0.002 0.000 2.835 211 D HA -0.134 4.507 4.640 0.001 0.000 0.230 211 D C 0.491 176.791 176.300 0.001 0.000 1.130 211 D CA 1.452 55.452 54.000 0.001 0.000 0.738 211 D CB -1.678 39.123 40.800 0.001 0.000 1.090 211 D HN 0.765 nan 8.370 nan 0.000 0.433 212 G N 0.621 109.422 108.800 0.000 0.000 2.332 212 G HA2 -0.228 3.733 3.960 0.001 0.000 0.277 212 G HA3 -0.228 3.733 3.960 0.001 0.000 0.277 212 G C 0.496 175.394 174.900 -0.003 0.000 0.884 212 G CA 1.041 46.140 45.100 -0.001 0.000 1.251 212 G HN 0.573 nan 8.290 nan 0.000 0.462 213 S N -1.414 114.284 115.700 -0.004 0.000 2.738 213 S HA 0.709 5.180 4.470 0.001 0.000 0.284 213 S C 0.312 174.906 174.600 -0.010 0.000 1.146 213 S CA -0.703 57.494 58.200 -0.005 0.000 0.997 213 S CB 2.380 65.577 63.200 -0.004 0.000 1.081 213 S HN 0.656 nan 8.310 nan 0.000 0.553 214 V N 1.037 120.944 119.914 -0.012 0.000 2.667 214 V HA 0.705 4.826 4.120 0.001 0.000 0.308 214 V C -1.312 174.769 176.094 -0.022 0.000 1.048 214 V CA -0.360 61.928 62.300 -0.021 0.000 0.928 214 V CB 1.735 33.546 31.823 -0.020 0.000 1.004 214 V HN 0.639 nan 8.190 nan 0.000 0.444 215 V N 4.286 124.180 119.914 -0.033 0.000 2.614 215 V HA 0.348 4.469 4.120 0.001 0.000 0.281 215 V C -0.414 175.652 176.094 -0.046 0.000 1.031 215 V CA -0.443 61.841 62.300 -0.028 0.000 0.899 215 V CB 1.966 33.778 31.823 -0.018 0.000 1.037 215 V HN 0.925 nan 8.190 nan 0.000 0.456 216 T N 3.503 118.034 114.554 -0.039 0.000 3.331 216 T HA 0.252 4.602 4.350 0.001 0.000 0.381 216 T C -0.156 174.539 174.700 -0.008 0.000 1.656 216 T CA -0.213 61.858 62.100 -0.048 0.000 1.453 216 T CB 0.616 69.453 68.868 -0.051 0.000 1.066 216 T HN 0.650 nan 8.240 nan 0.000 0.655 217 Q N 3.495 123.296 119.800 0.001 0.000 2.286 217 Q HA 0.189 4.530 4.340 0.001 0.000 0.267 217 Q C -0.401 175.621 176.000 0.037 0.000 1.028 217 Q CA 0.076 55.890 55.803 0.018 0.000 0.901 217 Q CB 0.573 29.323 28.738 0.019 0.000 1.183 217 Q HN 0.527 nan 8.270 nan 0.000 0.392 218 R N 4.056 124.577 120.500 0.036 0.000 2.732 218 R HA 0.689 5.029 4.340 0.001 0.000 0.278 218 R C -0.110 176.211 176.300 0.035 0.000 0.976 218 R CA -0.572 55.556 56.100 0.046 0.000 0.963 218 R CB 1.326 31.653 30.300 0.044 0.000 1.150 218 R HN 0.700 nan 8.270 nan 0.000 0.478 219 I N -2.645 117.948 120.570 0.039 0.000 3.354 219 I HA 0.642 4.812 4.170 0.001 0.000 0.316 219 I C -1.227 174.906 176.117 0.027 0.000 1.182 219 I CA -1.342 59.975 61.300 0.029 0.000 0.942 219 I CB 2.630 40.650 38.000 0.032 0.000 1.299 219 I HN 0.477 nan 8.210 nan 0.000 0.473 220 R N 2.290 122.802 120.500 0.021 0.000 2.564 220 R HA 0.721 5.062 4.340 0.001 0.000 0.284 220 R C -2.021 174.292 176.300 0.023 0.000 1.031 220 R CA -0.661 55.450 56.100 0.018 0.000 0.904 220 R CB 2.080 32.383 30.300 0.005 0.000 1.199 220 R HN 0.775 nan 8.270 nan 0.000 0.443 221 M N 2.593 122.214 119.600 0.036 0.000 2.465 221 M HA 0.373 4.854 4.480 0.001 0.000 0.316 221 M C -0.991 175.343 176.300 0.057 0.000 1.121 221 M CA -0.339 54.991 55.300 0.049 0.000 0.934 221 M CB 2.317 34.965 32.600 0.080 0.000 1.692 221 M HN 0.324 nan 8.290 nan 0.000 0.444 222 E N 3.692 123.937 120.200 0.074 0.000 2.207 222 E HA 0.373 4.724 4.350 0.001 0.000 0.250 222 E C -1.351 175.376 176.600 0.211 0.000 0.890 222 E CA -0.222 56.263 56.400 0.141 0.000 0.749 222 E CB 1.998 31.758 29.700 0.101 0.000 1.193 222 E HN 0.719 nan 8.360 nan 0.000 0.423 223 M N 3.576 123.272 119.600 0.160 0.000 2.157 223 M HA 0.156 4.637 4.480 0.001 0.000 0.354 223 M C -0.237 176.066 176.300 0.005 0.000 1.170 223 M CA -0.640 54.722 55.300 0.102 0.000 1.060 223 M CB 0.897 33.557 32.600 0.101 0.000 1.615 223 M HN 0.438 nan 8.290 nan 0.000 0.460 224 H N 6.260 125.175 119.070 -0.258 0.000 3.091 224 H HA 0.110 4.666 4.556 0.001 0.000 0.289 224 H C -0.360 174.835 175.328 -0.221 0.000 0.995 224 H CA 0.857 56.539 56.048 -0.610 0.000 1.461 224 H CB 0.475 29.926 29.762 -0.519 0.000 1.510 224 H HN 0.706 nan 8.280 nan 0.000 0.546 225 K N 2.760 123.057 120.400 -0.171 0.000 2.274 225 K HA 0.132 4.452 4.320 0.001 0.000 0.255 225 K C -0.332 176.331 176.600 0.106 0.000 1.005 225 K CA -0.109 56.173 56.287 -0.009 0.000 0.864 225 K CB 0.627 33.085 32.500 -0.069 0.000 1.013 225 K HN 0.250 nan 8.250 nan 0.000 0.519 226 V N 1.072 121.030 119.914 0.074 0.000 2.808 226 V HA -0.026 4.094 4.120 0.001 0.000 0.308 226 V C -0.651 175.422 176.094 -0.036 0.000 1.099 226 V CA -0.917 61.427 62.300 0.073 0.000 0.920 226 V CB 1.716 33.660 31.823 0.202 0.000 1.014 226 V HN 0.907 nan 8.190 nan 0.000 0.425 227 D N 2.676 123.048 120.400 -0.047 0.000 2.906 227 D HA 0.398 5.039 4.640 0.001 0.000 0.237 227 D C 0.079 176.262 176.300 -0.195 0.000 1.201 227 D CA 0.750 54.692 54.000 -0.096 0.000 0.998 227 D CB 0.173 40.939 40.800 -0.056 0.000 1.183 227 D HN 0.806 nan 8.370 nan 0.000 0.436 228 A N -0.455 122.158 122.820 -0.346 0.000 2.599 228 A HA 0.576 4.896 4.320 0.001 0.000 0.290 228 A C -1.419 175.788 177.584 -0.628 0.000 1.101 228 A CA -0.945 50.764 52.037 -0.545 0.000 0.674 228 A CB 1.597 20.088 19.000 -0.848 0.000 1.277 228 A HN 0.154 nan 8.150 nan 0.000 0.419 229 V N 1.674 121.275 119.914 -0.521 0.000 2.293 229 V HA 0.394 4.514 4.120 0.001 0.000 0.275 229 V C -0.760 175.148 176.094 -0.310 0.000 1.021 229 V CA -0.013 62.083 62.300 -0.340 0.000 0.815 229 V CB -0.148 31.560 31.823 -0.192 0.000 1.025 229 V HN 0.638 nan 8.190 nan 0.000 0.448 230 F N 3.252 123.174 119.950 -0.047 0.000 2.370 230 F HA 0.617 5.144 4.527 0.001 0.000 0.324 230 F C 0.326 176.072 175.800 -0.090 0.000 1.116 230 F CA -0.797 57.178 58.000 -0.043 0.000 1.123 230 F CB 1.567 40.554 39.000 -0.020 0.000 1.238 230 F HN 0.150 nan 8.300 nan 0.000 0.536 231 V N 0.889 120.872 119.914 0.115 0.000 2.487 231 V HA 0.613 4.734 4.120 0.001 0.000 0.298 231 V C 0.333 176.408 176.094 -0.032 0.000 1.028 231 V CA -0.345 61.880 62.300 -0.124 0.000 0.860 231 V CB 0.880 32.338 31.823 -0.608 0.000 0.991 231 V HN 1.017 nan 8.190 nan 0.000 0.427 232 G N 3.539 112.321 108.800 -0.031 0.000 2.176 232 G HA2 -0.295 3.666 3.960 0.001 0.000 0.232 232 G HA3 -0.295 3.666 3.960 0.001 0.000 0.232 232 G C 0.882 175.818 174.900 0.061 0.000 0.986 232 G CA 0.861 45.979 45.100 0.030 0.000 0.643 232 G HN 1.036 nan 8.290 nan 0.000 0.522 233 T N -1.613 112.976 114.554 0.058 0.000 2.833 233 T HA 0.098 4.448 4.350 0.001 0.000 0.269 233 T C 2.512 177.276 174.700 0.107 0.000 1.054 233 T CA 1.893 64.037 62.100 0.072 0.000 1.135 233 T CB -0.628 68.286 68.868 0.076 0.000 0.869 233 T HN 1.246 nan 8.240 nan 0.000 0.466 234 G N 1.743 110.583 108.800 0.067 0.000 2.422 234 G HA2 -0.194 3.766 3.960 0.001 0.000 0.218 234 G HA3 -0.194 3.766 3.960 0.001 0.000 0.218 234 G C 1.348 176.333 174.900 0.143 0.000 1.146 234 G CA 0.979 46.120 45.100 0.068 0.000 0.769 234 G HN 0.487 nan 8.290 nan 0.000 0.547 235 D N 0.237 120.707 120.400 0.118 0.000 2.117 235 D HA -0.079 4.562 4.640 0.001 0.000 0.198 235 D C 2.398 178.773 176.300 0.124 0.000 0.982 235 D CA 0.606 54.679 54.000 0.122 0.000 0.828 235 D CB -0.323 40.544 40.800 0.111 0.000 0.967 235 D HN 0.299 nan 8.370 nan 0.000 0.464 236 L N -0.000 121.299 121.223 0.127 0.000 2.141 236 L HA -0.041 4.299 4.340 0.001 0.000 0.209 236 L C 1.963 178.899 176.870 0.110 0.000 1.094 236 L CA 1.188 56.089 54.840 0.102 0.000 0.763 236 L CB -0.600 41.509 42.059 0.083 0.000 0.908 236 L HN -0.091 nan 8.230 nan 0.000 0.437 237 F N 0.471 120.438 119.950 0.029 0.000 2.039 237 F HA -0.069 4.459 4.527 0.001 0.000 0.294 237 F C 2.405 178.223 175.800 0.030 0.000 1.130 237 F CA 1.797 59.821 58.000 0.040 0.000 1.189 237 F CB -0.650 38.373 39.000 0.037 0.000 0.983 237 F HN 0.101 nan 8.300 nan 0.000 0.471 238 A N 0.436 123.432 122.820 0.294 0.000 1.986 238 A HA -0.154 4.166 4.320 0.001 0.000 0.220 238 A C 2.308 179.870 177.584 -0.035 0.000 1.171 238 A CA 1.919 54.047 52.037 0.151 0.000 0.640 238 A CB -1.586 17.517 19.000 0.172 0.000 0.811 238 A HN 0.570 nan 8.150 nan 0.000 0.451 239 A N -0.484 122.304 122.820 -0.054 0.000 1.873 239 A HA -0.077 4.244 4.320 0.001 0.000 0.215 239 A C 2.252 179.657 177.584 -0.299 0.000 1.186 239 A CA 1.728 53.670 52.037 -0.158 0.000 0.616 239 A CB -0.497 18.443 19.000 -0.101 0.000 0.823 239 A HN 0.525 nan 8.150 nan 0.000 0.442 240 M N -1.177 118.273 119.600 -0.250 0.000 2.254 240 M HA -0.040 4.440 4.480 0.001 0.000 0.265 240 M C 2.181 178.307 176.300 -0.291 0.000 1.066 240 M CA 1.015 56.133 55.300 -0.304 0.000 1.123 240 M CB -0.454 32.101 32.600 -0.074 0.000 1.388 240 M HN 0.444 nan 8.290 nan 0.000 0.425 241 L N 1.143 122.209 121.223 -0.261 0.000 2.012 241 L HA -0.172 4.168 4.340 0.001 0.000 0.210 241 L C 2.224 179.020 176.870 -0.124 0.000 1.073 241 L CA 1.648 56.386 54.840 -0.169 0.000 0.748 241 L CB -0.758 41.169 42.059 -0.221 0.000 0.891 241 L HN 0.245 nan 8.230 nan 0.000 0.431 242 L N -0.748 120.342 121.223 -0.221 0.000 1.990 242 L HA -0.286 4.055 4.340 0.001 0.000 0.213 242 L C 2.518 179.132 176.870 -0.426 0.000 1.072 242 L CA 1.894 56.551 54.840 -0.305 0.000 0.755 242 L CB -0.557 41.238 42.059 -0.441 0.000 0.889 242 L HN 0.410 nan 8.230 nan 0.000 0.432 243 A N -0.504 121.911 122.820 -0.676 0.000 1.865 243 A HA -0.279 4.042 4.320 0.001 0.000 0.217 243 A C 1.847 179.182 177.584 -0.415 0.000 1.191 243 A CA 2.064 53.605 52.037 -0.826 0.000 0.623 243 A CB -1.359 16.930 19.000 -1.187 0.000 0.826 243 A HN 0.701 nan 8.150 nan 0.000 0.444 244 W N 0.394 121.685 121.300 -0.015 0.000 2.418 244 W HA -0.082 4.579 4.660 0.001 0.000 0.292 244 W C 2.756 179.347 176.519 0.120 0.000 1.213 244 W CA 1.416 58.809 57.345 0.080 0.000 1.283 244 W CB -0.608 28.903 29.460 0.085 0.000 1.119 244 W HN 0.477 nan 8.180 nan 0.000 0.542 245 T N -2.875 111.851 114.554 0.286 0.000 2.881 245 T HA -0.293 4.058 4.350 0.001 0.000 0.270 245 T C 1.415 176.259 174.700 0.240 0.000 1.068 245 T CA 1.702 63.953 62.100 0.252 0.000 1.131 245 T CB -0.687 68.305 68.868 0.207 0.000 0.871 245 T HN 0.242 nan 8.240 nan 0.000 0.479 246 H N 1.739 120.905 119.070 0.161 0.000 2.326 246 H HA 0.116 4.672 4.556 0.001 0.000 0.301 246 H C 2.249 177.627 175.328 0.083 0.000 1.081 246 H CA 1.463 57.631 56.048 0.201 0.000 1.334 246 H CB -0.094 29.830 29.762 0.271 0.000 1.385 246 H HN 0.077 nan 8.280 nan 0.000 0.504 247 K N -0.113 120.240 120.400 -0.079 0.000 2.097 247 K HA -0.061 4.259 4.320 0.001 0.000 0.205 247 K C 0.012 176.290 176.600 -0.537 0.000 1.050 247 K CA 0.919 56.994 56.287 -0.354 0.000 0.938 247 K CB 0.071 32.377 32.500 -0.325 0.000 0.718 247 K HN 0.578 nan 8.250 nan 0.000 0.442 248 H N -0.268 118.878 119.070 0.126 0.000 2.348 248 H HA 0.209 4.766 4.556 0.001 0.000 0.232 248 H C -2.059 173.321 175.328 0.087 0.000 1.419 248 H CA -2.032 54.071 56.048 0.093 0.000 1.416 248 H CB 1.074 30.900 29.762 0.106 0.000 1.510 248 H HN -0.056 nan 8.280 nan 0.000 0.507 249 P HA -0.142 nan 4.420 nan 0.000 0.218 249 P C 0.824 178.186 177.300 0.103 0.000 1.146 249 P CA 1.355 64.516 63.100 0.101 0.000 0.813 249 P CB 0.459 32.189 31.700 0.051 0.000 0.778 250 N N -2.621 116.139 118.700 0.099 0.000 2.194 250 N HA 0.056 4.796 4.740 0.001 0.000 0.231 250 N C -0.177 175.379 175.510 0.078 0.000 1.247 250 N CA 0.075 53.171 53.050 0.077 0.000 0.884 250 N CB 0.057 38.575 38.487 0.053 0.000 1.146 250 N HN 0.184 nan 8.380 nan 0.000 0.516 251 N N 1.667 120.433 118.700 0.109 0.000 2.818 251 N HA 0.100 4.840 4.740 0.001 0.000 0.301 251 N C 1.002 176.558 175.510 0.077 0.000 1.821 251 N CA -0.154 52.942 53.050 0.076 0.000 0.930 251 N CB 0.418 38.940 38.487 0.058 0.000 1.263 251 N HN -0.067 nan 8.380 nan 0.000 0.487 252 L N 1.897 123.169 121.223 0.082 0.000 2.137 252 L HA -0.223 4.117 4.340 0.001 0.000 0.213 252 L C 2.306 179.207 176.870 0.052 0.000 1.085 252 L CA 1.882 56.775 54.840 0.089 0.000 0.760 252 L CB -0.446 41.667 42.059 0.090 0.000 0.893 252 L HN 0.382 nan 8.230 nan 0.000 0.434 253 K N -0.819 119.592 120.400 0.019 0.000 2.001 253 K HA -0.192 4.128 4.320 0.001 0.000 0.214 253 K C 1.814 178.379 176.600 -0.059 0.000 1.050 253 K CA 2.482 58.762 56.287 -0.013 0.000 0.934 253 K CB -0.305 32.180 32.500 -0.025 0.000 0.718 253 K HN 0.340 nan 8.250 nan 0.000 0.443 254 V N 1.061 120.901 119.914 -0.122 0.000 2.667 254 V HA -0.152 3.969 4.120 0.001 0.000 0.252 254 V C 2.436 178.407 176.094 -0.206 0.000 1.065 254 V CA 1.627 63.773 62.300 -0.257 0.000 1.083 254 V CB -0.453 31.052 31.823 -0.529 0.000 0.692 254 V HN 0.491 nan 8.190 nan 0.000 0.468 255 A N -0.859 121.948 122.820 -0.021 0.000 1.873 255 A HA -0.223 4.098 4.320 0.001 0.000 0.215 255 A C 2.320 179.931 177.584 0.046 0.000 1.186 255 A CA 2.073 54.199 52.037 0.148 0.000 0.616 255 A CB -1.061 18.088 19.000 0.249 0.000 0.823 255 A HN 0.566 nan 8.150 nan 0.000 0.442 256 C N -0.614 118.705 119.300 0.033 0.000 2.435 256 C HA -0.031 4.429 4.460 0.001 0.000 0.279 256 C C 2.595 177.576 174.990 -0.015 0.000 1.321 256 C CA 0.917 59.958 59.018 0.040 0.000 1.752 256 C CB -1.234 26.566 27.740 0.099 0.000 1.959 256 C HN 0.664 nan 8.230 nan 0.000 0.500 257 E N 1.017 121.174 120.200 -0.072 0.000 2.007 257 E HA -0.202 4.148 4.350 0.001 0.000 0.194 257 E C 2.199 178.690 176.600 -0.182 0.000 0.999 257 E CA 1.212 57.548 56.400 -0.108 0.000 0.811 257 E CB -0.133 29.485 29.700 -0.136 0.000 0.762 257 E HN 0.596 nan 8.360 nan 0.000 0.450 258 K N 0.189 120.378 120.400 -0.352 0.000 2.063 258 K HA -0.137 4.183 4.320 0.001 0.000 0.208 258 K C 2.316 178.667 176.600 -0.415 0.000 1.048 258 K CA 1.624 57.543 56.287 -0.613 0.000 0.928 258 K CB -0.283 31.385 32.500 -1.387 0.000 0.713 258 K HN 0.085 nan 8.250 nan 0.000 0.442 259 T N 1.187 115.595 114.554 -0.243 0.000 2.595 259 T HA -0.141 4.210 4.350 0.001 0.000 0.264 259 T C 2.034 176.722 174.700 -0.020 0.000 1.058 259 T CA 1.650 63.718 62.100 -0.053 0.000 1.166 259 T CB -0.305 68.419 68.868 -0.239 0.000 0.863 259 T HN -0.049 nan 8.240 nan 0.000 0.415 260 V N 1.444 121.379 119.914 0.035 0.000 2.469 260 V HA -0.171 3.949 4.120 0.001 0.000 0.251 260 V C 2.694 178.836 176.094 0.081 0.000 1.064 260 V CA 1.755 64.140 62.300 0.142 0.000 1.066 260 V CB -0.795 31.126 31.823 0.163 0.000 0.667 260 V HN 0.430 nan 8.190 nan 0.000 0.461 261 S N 0.208 115.916 115.700 0.013 0.000 2.368 261 S HA -0.135 4.335 4.470 0.001 0.000 0.224 261 S C 2.218 176.878 174.600 0.099 0.000 1.029 261 S CA 1.396 59.593 58.200 -0.006 0.000 0.988 261 S CB -0.423 62.763 63.200 -0.023 0.000 0.838 261 S HN 0.664 nan 8.310 nan 0.000 0.462 262 A N 0.916 123.829 122.820 0.154 0.000 1.969 262 A HA -0.044 4.277 4.320 0.001 0.000 0.218 262 A C 2.050 179.735 177.584 0.168 0.000 1.169 262 A CA 1.504 53.679 52.037 0.230 0.000 0.635 262 A CB -0.540 18.584 19.000 0.208 0.000 0.810 262 A HN 0.428 nan 8.150 nan 0.000 0.445 263 M N -0.707 118.974 119.600 0.134 0.000 2.065 263 M HA -0.174 4.306 4.480 0.001 0.000 0.259 263 M C 2.064 178.411 176.300 0.079 0.000 1.069 263 M CA 2.241 57.614 55.300 0.121 0.000 1.110 263 M CB -0.720 31.997 32.600 0.194 0.000 1.328 263 M HN 0.668 nan 8.290 nan 0.000 0.405 264 H N -1.456 117.599 119.070 -0.025 0.000 2.387 264 H HA -0.167 4.389 4.556 0.001 0.000 0.299 264 H C 1.879 177.149 175.328 -0.097 0.000 1.090 264 H CA 1.946 57.942 56.048 -0.087 0.000 1.332 264 H CB -0.149 29.520 29.762 -0.155 0.000 1.386 264 H HN 0.495 nan 8.280 nan 0.000 0.516 265 H N -0.107 118.971 119.070 0.013 0.000 2.353 265 H HA -0.078 4.478 4.556 0.001 0.000 0.300 265 H C 2.655 177.915 175.328 -0.113 0.000 1.090 265 H CA 1.435 57.456 56.048 -0.046 0.000 1.327 265 H CB -0.059 29.723 29.762 0.032 0.000 1.383 265 H HN 0.230 nan 8.280 nan 0.000 0.508 266 V N 1.156 121.084 119.914 0.025 0.000 2.379 266 V HA -0.180 3.941 4.120 0.001 0.000 0.245 266 V C 2.812 178.790 176.094 -0.194 0.000 1.044 266 V CA 1.029 63.284 62.300 -0.074 0.000 1.036 266 V CB -0.559 31.218 31.823 -0.077 0.000 0.664 266 V HN 0.236 nan 8.190 nan 0.000 0.453 267 L N -0.524 120.548 121.223 -0.252 0.000 2.141 267 L HA -0.157 4.183 4.340 0.001 0.000 0.209 267 L C 2.733 179.473 176.870 -0.216 0.000 1.094 267 L CA 1.206 55.814 54.840 -0.387 0.000 0.763 267 L CB -0.555 41.330 42.059 -0.291 0.000 0.908 267 L HN 0.333 nan 8.230 nan 0.000 0.437 268 Q N 0.114 119.767 119.800 -0.245 0.000 2.083 268 Q HA -0.180 4.161 4.340 0.001 0.000 0.198 268 Q C 2.282 178.225 176.000 -0.094 0.000 0.969 268 Q CA 1.306 56.992 55.803 -0.195 0.000 0.838 268 Q CB -0.127 28.411 28.738 -0.332 0.000 0.900 268 Q HN 0.401 nan 8.270 nan 0.000 0.436 269 R N -0.123 120.323 120.500 -0.090 0.000 2.120 269 R HA -0.102 4.239 4.340 0.001 0.000 0.234 269 R C 1.874 178.145 176.300 -0.049 0.000 1.123 269 R CA 1.668 57.736 56.100 -0.053 0.000 0.975 269 R CB 0.068 30.340 30.300 -0.046 0.000 0.866 269 R HN 0.191 nan 8.270 nan 0.000 0.446 270 T N 1.377 115.881 114.554 -0.083 0.000 2.639 270 T HA -0.142 4.209 4.350 0.001 0.000 0.261 270 T C 1.694 176.435 174.700 0.069 0.000 1.053 270 T CA 1.181 63.248 62.100 -0.054 0.000 1.158 270 T CB -0.317 68.421 68.868 -0.218 0.000 0.863 270 T HN 0.163 nan 8.240 nan 0.000 0.413 271 I N 1.355 122.019 120.570 0.157 0.000 2.502 271 I HA -0.162 4.009 4.170 0.001 0.000 0.258 271 I C 2.057 178.222 176.117 0.079 0.000 1.172 271 I CA 1.351 62.768 61.300 0.195 0.000 1.430 271 I CB -0.295 37.839 38.000 0.222 0.000 1.086 271 I HN 0.136 nan 8.210 nan 0.000 0.440 272 K N -1.035 119.389 120.400 0.041 0.000 1.991 272 K HA -0.146 4.174 4.320 0.001 0.000 0.207 272 K C 2.257 178.870 176.600 0.021 0.000 1.045 272 K CA 1.641 57.940 56.287 0.019 0.000 0.937 272 K CB -0.652 31.850 32.500 0.003 0.000 0.720 272 K HN 0.380 nan 8.250 nan 0.000 0.438 273 C N 0.895 120.207 119.300 0.021 0.000 2.432 273 C HA 0.026 4.486 4.460 0.001 0.000 0.282 273 C C 2.659 177.668 174.990 0.032 0.000 1.388 273 C CA 0.631 59.662 59.018 0.021 0.000 1.777 273 C CB -0.907 26.842 27.740 0.014 0.000 1.882 273 C HN 0.497 nan 8.230 nan 0.000 0.520 274 A N -0.379 122.470 122.820 0.048 0.000 1.929 274 A HA -0.111 4.210 4.320 0.001 0.000 0.216 274 A C 2.183 179.784 177.584 0.029 0.000 1.176 274 A CA 1.523 53.591 52.037 0.051 0.000 0.628 274 A CB -0.379 18.671 19.000 0.083 0.000 0.816 274 A HN 0.649 nan 8.150 nan 0.000 0.444 275 K N -0.420 119.995 120.400 0.025 0.000 2.044 275 K HA 0.150 4.470 4.320 0.001 0.000 0.204 275 K C 2.099 178.706 176.600 0.011 0.000 1.049 275 K CA 0.918 57.213 56.287 0.013 0.000 0.945 275 K CB -0.247 32.259 32.500 0.010 0.000 0.724 275 K HN 0.355 nan 8.250 nan 0.000 0.440 276 A N 0.948 123.775 122.820 0.013 0.000 2.131 276 A HA -0.170 4.150 4.320 0.001 0.000 0.220 276 A C 1.769 179.360 177.584 0.011 0.000 1.158 276 A CA 1.409 53.452 52.037 0.010 0.000 0.665 276 A CB -0.236 18.770 19.000 0.010 0.000 0.795 276 A HN 0.176 nan 8.150 nan 0.000 0.460 277 K N -0.776 119.633 120.400 0.014 0.000 2.372 277 K HA 0.209 4.529 4.320 0.001 0.000 0.200 277 K C -0.356 176.251 176.600 0.012 0.000 1.022 277 K CA 0.233 56.529 56.287 0.015 0.000 1.125 277 K CB 0.140 32.653 32.500 0.022 0.000 0.855 277 K HN 0.255 nan 8.250 nan 0.000 0.524 278 S N -0.274 115.430 115.700 0.008 0.000 2.677 278 S HA 0.447 4.918 4.470 0.001 0.000 0.283 278 S C -0.292 174.308 174.600 -0.000 0.000 1.159 278 S CA -0.690 57.511 58.200 0.003 0.000 1.001 278 S CB 1.307 64.507 63.200 -0.001 0.000 1.032 278 S HN 0.387 nan 8.310 nan 0.000 0.487 279 G N 2.690 111.490 108.800 -0.001 0.000 2.647 279 G HA2 0.174 4.135 3.960 0.001 0.000 0.234 279 G HA3 0.174 4.135 3.960 0.001 0.000 0.234 279 G C -0.100 174.797 174.900 -0.004 0.000 1.252 279 G CA -0.117 44.982 45.100 -0.002 0.000 0.846 279 G HN 0.692 nan 8.290 nan 0.000 0.589 280 E N -0.006 120.191 120.200 -0.004 0.000 2.384 280 E HA 0.314 4.664 4.350 0.001 0.000 0.266 280 E C 1.274 177.869 176.600 -0.008 0.000 1.012 280 E CA 1.256 57.653 56.400 -0.006 0.000 0.901 280 E CB 0.995 30.692 29.700 -0.004 0.000 0.967 280 E HN 1.046 nan 8.360 nan 0.000 0.435 281 G N 2.003 110.797 108.800 -0.010 0.000 2.175 281 G HA2 -0.253 3.708 3.960 0.001 0.000 0.244 281 G HA3 -0.253 3.708 3.960 0.001 0.000 0.244 281 G C 0.002 174.894 174.900 -0.014 0.000 0.982 281 G CA 0.208 45.301 45.100 -0.012 0.000 0.641 281 G HN 0.506 nan 8.290 nan 0.000 0.527 282 V N 1.487 121.393 119.914 -0.014 0.000 2.409 282 V HA 0.614 4.734 4.120 0.001 0.000 0.291 282 V C 0.314 176.395 176.094 -0.023 0.000 1.020 282 V CA -1.032 61.258 62.300 -0.017 0.000 0.848 282 V CB 1.182 32.997 31.823 -0.013 0.000 0.990 282 V HN 0.256 nan 8.190 nan 0.000 0.430 283 K N 7.337 127.720 120.400 -0.029 0.000 2.416 283 K HA 0.303 4.623 4.320 0.001 0.000 0.283 283 K C -2.358 174.218 176.600 -0.041 0.000 1.037 283 K CA -1.095 55.168 56.287 -0.040 0.000 0.995 283 K CB 0.477 32.948 32.500 -0.048 0.000 0.938 283 K HN 0.527 nan 8.250 nan 0.000 0.475 284 P HA -0.056 nan 4.420 nan 0.000 0.268 284 P C -0.719 176.548 177.300 -0.055 0.000 1.208 284 P CA -0.004 63.073 63.100 -0.037 0.000 0.777 284 P CB 0.665 32.347 31.700 -0.029 0.000 0.875 285 S N 2.432 118.098 115.700 -0.056 0.000 2.617 285 S HA 0.354 4.825 4.470 0.001 0.000 0.283 285 S C -1.909 172.607 174.600 -0.139 0.000 1.189 285 S CA -1.408 56.733 58.200 -0.098 0.000 1.036 285 S CB 0.865 64.011 63.200 -0.091 0.000 1.014 285 S HN 0.218 nan 8.310 nan 0.000 0.522 286 P HA -0.189 nan 4.420 nan 0.000 0.218 286 P C 1.390 178.492 177.300 -0.330 0.000 1.147 286 P CA 1.911 64.825 63.100 -0.310 0.000 0.827 286 P CB -0.143 31.195 31.700 -0.604 0.000 0.778 287 A N -0.571 122.036 122.820 -0.356 0.000 1.873 287 A HA -0.231 4.090 4.320 0.001 0.000 0.215 287 A C 2.140 179.759 177.584 0.059 0.000 1.186 287 A CA 1.490 53.503 52.037 -0.041 0.000 0.616 287 A CB -1.156 17.875 19.000 0.051 0.000 0.823 287 A HN 0.212 nan 8.150 nan 0.000 0.442 288 Q N -0.551 119.264 119.800 0.025 0.000 2.378 288 Q HA 0.141 4.481 4.340 0.001 0.000 0.205 288 Q C 1.494 177.550 176.000 0.094 0.000 0.954 288 Q CA 0.588 56.424 55.803 0.055 0.000 0.901 288 Q CB -0.129 28.627 28.738 0.030 0.000 0.981 288 Q HN 0.639 nan 8.270 nan 0.000 0.483 289 L N 0.717 122.006 121.223 0.111 0.000 2.591 289 L HA 0.040 4.380 4.340 0.001 0.000 0.228 289 L C 0.339 177.375 176.870 0.277 0.000 1.133 289 L CA -0.133 54.842 54.840 0.225 0.000 0.880 289 L CB 0.031 42.199 42.059 0.182 0.000 1.033 289 L HN 0.090 nan 8.230 nan 0.000 0.450 290 E N 1.830 122.167 120.200 0.228 0.000 2.465 290 E HA 0.039 4.389 4.350 0.001 0.000 0.260 290 E C 0.014 176.699 176.600 0.141 0.000 0.980 290 E CA 0.174 56.731 56.400 0.262 0.000 0.927 290 E CB 0.699 30.580 29.700 0.302 0.000 0.934 290 E HN 0.226 nan 8.360 nan 0.000 0.459 291 L N 3.589 124.848 121.223 0.060 0.000 2.578 291 L HA -0.068 4.272 4.340 0.001 0.000 0.279 291 L C 1.185 177.889 176.870 -0.277 0.000 1.227 291 L CA 0.242 54.983 54.840 -0.165 0.000 0.900 291 L CB 0.058 41.987 42.059 -0.217 0.000 1.144 291 L HN 0.098 nan 8.230 nan 0.000 0.496 292 R N 3.740 124.104 120.500 -0.227 0.000 3.710 292 R HA 0.053 4.394 4.340 0.001 0.000 0.201 292 R C 0.660 176.783 176.300 -0.295 0.000 1.641 292 R CA -0.238 55.734 56.100 -0.213 0.000 1.390 292 R CB -0.195 30.036 30.300 -0.114 0.000 1.341 292 R HN 0.678 nan 8.270 nan 0.000 0.728 293 M N 1.257 120.520 119.600 -0.562 0.000 2.066 293 M HA -0.156 4.324 4.480 0.001 0.000 0.259 293 M C 1.679 177.773 176.300 -0.343 0.000 1.074 293 M CA 1.895 56.876 55.300 -0.532 0.000 1.114 293 M CB -0.411 31.545 32.600 -1.074 0.000 1.306 293 M HN 0.163 nan 8.290 nan 0.000 0.411 294 V N 0.499 120.126 119.914 -0.479 0.000 2.370 294 V HA -0.340 3.781 4.120 0.001 0.000 0.252 294 V C 2.313 178.320 176.094 -0.143 0.000 1.068 294 V CA 2.178 64.206 62.300 -0.454 0.000 1.061 294 V CB -1.106 30.521 31.823 -0.327 0.000 0.656 294 V HN 0.575 nan 8.190 nan 0.000 0.455 295 Q N -0.152 119.580 119.800 -0.113 0.000 2.230 295 Q HA -0.043 4.298 4.340 0.001 0.000 0.202 295 Q C 2.084 178.079 176.000 -0.009 0.000 0.963 295 Q CA 1.332 57.108 55.803 -0.045 0.000 0.866 295 Q CB -0.300 28.406 28.738 -0.053 0.000 0.931 295 Q HN 0.591 nan 8.270 nan 0.000 0.452 296 S N 0.422 116.118 115.700 -0.008 0.000 2.710 296 S HA 0.055 4.526 4.470 0.001 0.000 0.224 296 S C 1.194 175.846 174.600 0.087 0.000 0.948 296 S CA -0.146 58.068 58.200 0.022 0.000 0.949 296 S CB 0.044 63.245 63.200 0.001 0.000 0.778 296 S HN 0.302 nan 8.310 nan 0.000 0.498 297 K N 2.615 123.108 120.400 0.156 0.000 1.990 297 K HA -0.242 4.079 4.320 0.001 0.000 0.225 297 K C 1.735 178.389 176.600 0.090 0.000 1.053 297 K CA 1.532 57.943 56.287 0.207 0.000 0.982 297 K CB -0.102 32.553 32.500 0.258 0.000 0.734 297 K HN -0.004 nan 8.250 nan 0.000 0.448 298 K N 0.920 121.356 120.400 0.060 0.000 2.059 298 K HA -0.197 4.124 4.320 0.001 0.000 0.212 298 K C 1.894 178.503 176.600 0.015 0.000 1.050 298 K CA 1.991 58.295 56.287 0.029 0.000 0.927 298 K CB -0.777 31.728 32.500 0.009 0.000 0.714 298 K HN 0.403 nan 8.250 nan 0.000 0.447 299 D N 0.481 120.872 120.400 -0.014 0.000 2.149 299 D HA -0.124 4.516 4.640 0.001 0.000 0.198 299 D C 1.954 178.288 176.300 0.057 0.000 0.990 299 D CA 0.711 54.678 54.000 -0.055 0.000 0.839 299 D CB -0.184 40.559 40.800 -0.094 0.000 0.948 299 D HN 0.080 nan 8.370 nan 0.000 0.460 300 I N 1.081 121.702 120.570 0.086 0.000 2.252 300 I HA -0.167 4.003 4.170 0.001 0.000 0.245 300 I C 2.204 178.425 176.117 0.173 0.000 1.102 300 I CA 1.095 62.471 61.300 0.126 0.000 1.385 300 I CB -0.229 37.814 38.000 0.071 0.000 1.064 300 I HN -0.011 nan 8.210 nan 0.000 0.414 301 E N -0.276 119.990 120.200 0.111 0.000 2.017 301 E HA -0.080 4.270 4.350 0.001 0.000 0.193 301 E C 0.399 177.138 176.600 0.232 0.000 0.997 301 E CA 1.271 57.749 56.400 0.131 0.000 0.804 301 E CB -0.022 29.716 29.700 0.063 0.000 0.757 301 E HN 0.259 nan 8.360 nan 0.000 0.448 302 S N 1.777 117.561 115.700 0.140 0.000 2.542 302 S HA 0.287 4.757 4.470 0.001 0.000 0.245 302 S C -2.595 172.022 174.600 0.028 0.000 1.325 302 S CA -1.150 57.110 58.200 0.100 0.000 1.176 302 S CB 1.542 64.775 63.200 0.055 0.000 1.045 302 S HN 0.002 nan 8.310 nan 0.000 0.481 303 P HA 0.188 nan 4.420 nan 0.000 0.276 303 P C -0.285 177.033 177.300 0.030 0.000 1.253 303 P CA -0.281 62.839 63.100 0.033 0.000 0.766 303 P CB 0.409 32.120 31.700 0.018 0.000 0.845 304 E N 3.774 124.033 120.200 0.098 0.000 2.265 304 E HA 0.073 4.423 4.350 0.001 0.000 0.272 304 E C 0.085 176.795 176.600 0.184 0.000 1.067 304 E CA -0.541 55.945 56.400 0.142 0.000 0.900 304 E CB 0.367 30.158 29.700 0.151 0.000 1.017 304 E HN 0.322 nan 8.360 nan 0.000 0.431 305 I N 6.971 127.563 120.570 0.036 0.000 2.705 305 I HA -0.095 4.076 4.170 0.001 0.000 0.291 305 I C 1.177 177.282 176.117 -0.019 0.000 1.146 305 I CA 0.561 61.848 61.300 -0.020 0.000 1.383 305 I CB -0.531 37.432 38.000 -0.061 0.000 1.454 305 I HN 0.408 nan 8.210 nan 0.000 0.581 306 V N 4.525 124.408 119.914 -0.051 0.000 3.578 306 V HA 0.286 4.406 4.120 0.001 0.000 0.290 306 V C 0.453 176.485 176.094 -0.103 0.000 1.376 306 V CA -0.012 62.233 62.300 -0.092 0.000 1.083 306 V CB 0.400 32.108 31.823 -0.191 0.000 0.911 306 V HN 0.313 nan 8.190 nan 0.000 0.433 307 V N 1.011 120.877 119.914 -0.082 0.000 2.823 307 V HA 0.596 4.716 4.120 0.001 0.000 0.312 307 V C -0.900 175.167 176.094 -0.044 0.000 1.072 307 V CA -0.436 61.832 62.300 -0.054 0.000 0.937 307 V CB 2.141 33.938 31.823 -0.043 0.000 1.013 307 V HN 0.381 nan 8.190 nan 0.000 0.430 308 Q N 2.372 122.154 119.800 -0.030 0.000 2.327 308 Q HA 0.598 4.938 4.340 0.001 0.000 0.270 308 Q C -0.306 175.680 176.000 -0.024 0.000 1.022 308 Q CA -0.405 55.378 55.803 -0.033 0.000 0.773 308 Q CB 2.089 30.808 28.738 -0.031 0.000 1.251 308 Q HN 0.892 nan 8.270 nan 0.000 0.457 309 A N 2.632 125.437 122.820 -0.026 0.000 2.404 309 A HA 0.338 4.659 4.320 0.001 0.000 0.273 309 A C 0.128 177.704 177.584 -0.014 0.000 1.144 309 A CA -0.041 51.989 52.037 -0.012 0.000 0.806 309 A CB 0.091 19.084 19.000 -0.011 0.000 1.080 309 A HN 0.541 nan 8.150 nan 0.000 0.509 310 T N 3.471 118.020 114.554 -0.009 0.000 2.738 310 T HA 0.285 4.636 4.350 0.001 0.000 0.294 310 T C 0.367 175.064 174.700 -0.005 0.000 0.914 310 T CA -0.104 61.989 62.100 -0.012 0.000 1.052 310 T CB -0.022 68.837 68.868 -0.016 0.000 0.897 310 T HN 0.405 nan 8.240 nan 0.000 0.522 311 V N 7.105 127.015 119.914 -0.006 0.000 2.529 311 V HA 0.144 4.264 4.120 0.001 0.000 0.292 311 V C 0.720 176.814 176.094 0.001 0.000 1.028 311 V CA -0.139 62.160 62.300 -0.001 0.000 1.074 311 V CB -0.157 31.664 31.823 -0.004 0.000 0.958 311 V HN 0.788 nan 8.190 nan 0.000 0.481 312 L N 0.000 121.227 121.223 0.007 0.000 2.949 312 L HA 0.000 4.340 4.340 0.001 0.000 0.249 312 L CA 0.000 54.845 54.840 0.008 0.000 0.813 312 L CB 0.000 42.062 42.059 0.004 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502