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 4ukd_1_A DATA FIRST_RESID 4 DATA SEQUENCE SKPNVVFVLG GPGSGKGTQC ANIVRDFGWV HLSAGDLLRQ EQQSGSKDGE DATA SEQUENCE MIATMIKNGE IVPSIVTVKL LKNAIDANQG KNFLVDGFPR NEENNNSWEE DATA SEQUENCE NMKDFVDTKF VLFFDCPEEV MTQRLLKRGE SSGRSDDNIE SIKKRFNTFN DATA SEQUENCE VQTKLVIDHY NKFDKVKIIP ANRDVNEVYN DVENLFKSMG F 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.611 174.600 0.018 0.000 1.055 4 S CA 0.000 58.209 58.200 0.015 0.000 1.107 4 S CB 0.000 63.208 63.200 0.014 0.000 0.593 5 K N 3.409 123.828 120.400 0.031 0.000 2.174 5 K HA 0.621 4.941 4.320 0.000 0.000 0.275 5 K C -2.829 173.799 176.600 0.045 0.000 1.015 5 K CA -1.605 54.710 56.287 0.046 0.000 0.933 5 K CB 0.087 32.624 32.500 0.061 0.000 1.025 5 K HN 0.181 nan 8.250 nan 0.000 0.463 6 P HA 0.059 nan 4.420 nan 0.000 0.271 6 P C -1.132 176.186 177.300 0.031 0.000 1.216 6 P CA -0.218 62.916 63.100 0.057 0.000 0.776 6 P CB 0.417 32.274 31.700 0.261 0.000 0.881 7 N N 0.475 119.107 118.700 -0.113 0.000 2.499 7 N HA 0.375 5.115 4.740 0.000 0.000 0.281 7 N C -1.042 174.402 175.510 -0.110 0.000 1.098 7 N CA -0.588 52.397 53.050 -0.110 0.000 0.979 7 N CB 0.776 39.156 38.487 -0.180 0.000 1.121 7 N HN 0.069 nan 8.380 nan 0.000 0.466 8 V N 2.664 122.583 119.914 0.009 0.000 2.487 8 V HA 0.342 4.462 4.120 0.000 0.000 0.298 8 V C -0.466 175.532 176.094 -0.161 0.000 1.028 8 V CA -0.719 61.595 62.300 0.023 0.000 0.860 8 V CB 1.845 33.700 31.823 0.054 0.000 0.991 8 V HN 0.325 nan 8.190 nan 0.000 0.427 9 V N 5.472 125.346 119.914 -0.067 0.000 2.417 9 V HA 0.485 4.605 4.120 0.000 0.000 0.291 9 V C -0.495 175.503 176.094 -0.159 0.000 1.024 9 V CA -0.591 61.504 62.300 -0.343 0.000 0.861 9 V CB 1.500 33.044 31.823 -0.465 0.000 0.985 9 V HN 0.632 nan 8.190 nan 0.000 0.436 10 F N 4.144 123.992 119.950 -0.171 0.000 2.467 10 F HA 0.371 4.898 4.527 -0.000 0.000 0.362 10 F C 0.417 176.193 175.800 -0.039 0.000 1.090 10 F CA -0.593 57.335 58.000 -0.120 0.000 1.202 10 F CB 1.001 39.861 39.000 -0.233 0.000 1.113 10 F HN 0.147 nan 8.300 nan 0.000 0.541 11 V N 6.113 126.180 119.914 0.256 0.000 2.328 11 V HA 0.429 4.549 4.120 0.000 0.000 0.278 11 V C 0.059 176.307 176.094 0.257 0.000 1.021 11 V CA -0.568 61.875 62.300 0.238 0.000 0.838 11 V CB 0.900 32.882 31.823 0.265 0.000 0.999 11 V HN 0.570 nan 8.190 nan 0.000 0.447 12 L N 3.722 125.115 121.223 0.282 0.000 2.279 12 L HA 1.075 5.415 4.340 0.000 0.000 0.262 12 L C 0.458 177.618 176.870 0.483 0.000 1.019 12 L CA -0.538 54.513 54.840 0.352 0.000 0.823 12 L CB 2.438 44.684 42.059 0.311 0.000 1.358 12 L HN 0.814 nan 8.230 nan 0.000 0.432 13 G N -0.517 108.575 108.800 0.487 0.000 2.350 13 G HA2 0.375 4.335 3.960 0.000 0.000 0.304 13 G HA3 0.375 4.335 3.960 0.000 0.000 0.304 13 G C -0.880 173.949 174.900 -0.117 0.000 1.421 13 G CA -0.328 44.935 45.100 0.273 0.000 0.934 13 G HN 0.855 nan 8.290 nan 0.000 0.632 14 G N -0.462 108.030 108.800 -0.513 0.000 2.684 14 G HA2 0.554 4.514 3.960 0.000 0.000 0.255 14 G HA3 0.554 4.514 3.960 0.000 0.000 0.255 14 G C -2.388 172.348 174.900 -0.273 0.000 1.219 14 G CA -0.896 43.691 45.100 -0.855 0.000 0.901 14 G HN 0.510 nan 8.290 nan 0.000 0.548 15 P HA 0.189 nan 4.420 nan 0.000 0.261 15 P C 0.744 178.042 177.300 -0.004 0.000 1.203 15 P CA 1.546 64.621 63.100 -0.041 0.000 0.767 15 P CB 0.682 32.321 31.700 -0.103 0.000 0.785 16 G N 3.083 111.865 108.800 -0.029 0.000 2.137 16 G HA2 -0.283 3.677 3.960 0.000 0.000 0.237 16 G HA3 -0.283 3.677 3.960 0.000 0.000 0.237 16 G C 0.946 175.818 174.900 -0.047 0.000 1.002 16 G CA 0.425 45.508 45.100 -0.030 0.000 0.702 16 G HN 0.547 nan 8.290 nan 0.000 0.515 17 S N -0.834 114.826 115.700 -0.067 0.000 2.561 17 S HA 0.414 4.884 4.470 0.000 0.000 0.225 17 S C 1.952 176.438 174.600 -0.191 0.000 0.977 17 S CA 1.135 59.276 58.200 -0.097 0.000 0.926 17 S CB 0.361 63.514 63.200 -0.078 0.000 0.769 17 S HN 2.327 nan 8.310 nan 0.000 0.533 18 G N 1.349 110.031 108.800 -0.197 0.000 2.145 18 G HA2 -0.195 3.765 3.960 0.000 0.000 0.176 18 G HA3 -0.195 3.765 3.960 0.000 0.000 0.176 18 G C 0.540 175.205 174.900 -0.391 0.000 1.013 18 G CA 0.117 45.042 45.100 -0.292 0.000 0.689 18 G HN 0.465 nan 8.290 nan 0.000 0.506 19 K N -0.052 120.224 120.400 -0.207 0.000 2.057 19 K HA 0.020 4.340 4.320 0.000 0.000 0.207 19 K C 2.743 179.295 176.600 -0.080 0.000 1.049 19 K CA 1.352 57.594 56.287 -0.075 0.000 0.931 19 K CB -0.216 32.356 32.500 0.120 0.000 0.714 19 K HN 0.385 nan 8.250 nan 0.000 0.440 20 G N 0.771 109.549 108.800 -0.037 0.000 2.402 20 G HA2 -0.215 3.746 3.960 0.000 0.000 0.216 20 G HA3 -0.215 3.746 3.960 0.000 0.000 0.216 20 G C 1.477 176.310 174.900 -0.112 0.000 1.162 20 G CA 1.148 46.248 45.100 -0.001 0.000 0.777 20 G HN 0.198 nan 8.290 nan 0.000 0.539 21 T N 1.018 115.488 114.554 -0.140 0.000 2.684 21 T HA -0.128 4.222 4.350 0.000 0.000 0.267 21 T C 2.478 177.046 174.700 -0.220 0.000 1.036 21 T CA 1.420 63.420 62.100 -0.166 0.000 1.148 21 T CB -0.160 68.606 68.868 -0.170 0.000 0.863 21 T HN 0.152 nan 8.240 nan 0.000 0.436 22 Q N 0.202 119.846 119.800 -0.260 0.000 2.123 22 Q HA 0.013 4.354 4.340 0.000 0.000 0.199 22 Q C 2.737 178.618 176.000 -0.198 0.000 0.966 22 Q CA 0.779 56.456 55.803 -0.210 0.000 0.845 22 Q CB -1.006 27.593 28.738 -0.232 0.000 0.907 22 Q HN 0.543 nan 8.270 nan 0.000 0.439 23 C N 0.678 119.820 119.300 -0.264 0.000 2.425 23 C HA -0.068 4.392 4.460 0.000 0.000 0.277 23 C C 2.814 177.587 174.990 -0.361 0.000 1.280 23 C CA 0.649 59.427 59.018 -0.400 0.000 1.744 23 C CB -1.135 26.090 27.740 -0.858 0.000 1.989 23 C HN 0.575 nan 8.230 nan 0.000 0.491 24 A N 1.382 124.025 122.820 -0.295 0.000 1.933 24 A HA -0.175 4.145 4.320 0.000 0.000 0.218 24 A C 1.905 179.370 177.584 -0.199 0.000 1.175 24 A CA 1.869 53.802 52.037 -0.173 0.000 0.628 24 A CB -0.500 18.426 19.000 -0.123 0.000 0.814 24 A HN 0.671 nan 8.150 nan 0.000 0.444 25 N N 0.154 118.663 118.700 -0.319 0.000 2.188 25 N HA -0.056 4.684 4.740 0.000 0.000 0.184 25 N C 1.623 176.968 175.510 -0.274 0.000 1.018 25 N CA 1.430 54.182 53.050 -0.496 0.000 0.858 25 N CB -0.432 37.349 38.487 -1.176 0.000 0.989 25 N HN 0.568 nan 8.380 nan 0.000 0.426 26 I N 0.543 121.012 120.570 -0.168 0.000 2.315 26 I HA -0.182 3.988 4.170 0.000 0.000 0.248 26 I C 2.026 178.150 176.117 0.012 0.000 1.117 26 I CA 0.599 61.852 61.300 -0.078 0.000 1.404 26 I CB -0.178 37.533 38.000 -0.480 0.000 1.071 26 I HN -0.109 nan 8.210 nan 0.000 0.419 27 V N 0.846 120.746 119.914 -0.023 0.000 2.343 27 V HA -0.295 3.825 4.120 0.000 0.000 0.247 27 V C 2.645 178.769 176.094 0.050 0.000 1.051 27 V CA 1.929 64.264 62.300 0.058 0.000 1.036 27 V CB -0.784 31.070 31.823 0.052 0.000 0.654 27 V HN 0.422 nan 8.190 nan 0.000 0.451 28 R N -0.069 120.425 120.500 -0.010 0.000 2.073 28 R HA -0.168 4.172 4.340 0.000 0.000 0.234 28 R C 1.900 178.182 176.300 -0.030 0.000 1.134 28 R CA 2.058 58.140 56.100 -0.029 0.000 0.952 28 R CB -0.209 30.044 30.300 -0.079 0.000 0.850 28 R HN 0.499 nan 8.270 nan 0.000 0.433 29 D N -1.295 119.087 120.400 -0.029 0.000 2.305 29 D HA -0.023 4.617 4.640 0.000 0.000 0.206 29 D C 0.938 176.980 176.300 -0.430 0.000 0.974 29 D CA 0.886 54.767 54.000 -0.198 0.000 0.871 29 D CB 0.248 40.942 40.800 -0.176 0.000 0.947 29 D HN 0.234 nan 8.370 nan 0.000 0.516 30 F N -0.694 119.282 119.950 0.044 0.000 2.789 30 F HA 0.287 4.814 4.527 -0.000 0.000 0.320 30 F C 1.610 177.561 175.800 0.252 0.000 1.079 30 F CA 0.106 58.183 58.000 0.129 0.000 1.205 30 F CB 0.694 39.689 39.000 -0.007 0.000 1.046 30 F HN -0.057 nan 8.300 nan 0.000 0.586 31 G N 0.201 109.186 108.800 0.308 0.000 2.176 31 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 31 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 31 G C -0.152 174.926 174.900 0.298 0.000 1.024 31 G CA -0.332 44.910 45.100 0.236 0.000 0.755 31 G HN 0.154 nan 8.290 nan 0.000 0.507 32 W N -1.161 120.145 121.300 0.010 0.000 2.183 32 W HA 0.584 5.244 4.660 0.000 0.000 0.348 32 W C 0.573 177.048 176.519 -0.074 0.000 1.257 32 W CA -0.770 56.529 57.345 -0.076 0.000 1.324 32 W CB 0.709 30.127 29.460 -0.071 0.000 1.144 32 W HN 0.123 nan 8.180 nan 0.000 0.622 33 V N 1.961 121.901 119.914 0.043 0.000 2.370 33 V HA 0.087 4.207 4.120 0.000 0.000 0.279 33 V C 0.021 176.288 176.094 0.287 0.000 1.029 33 V CA -0.905 61.447 62.300 0.087 0.000 0.870 33 V CB 0.538 32.323 31.823 -0.064 0.000 0.984 33 V HN 0.447 nan 8.190 nan 0.000 0.451 34 H N 6.419 125.583 119.070 0.156 0.000 2.782 34 H HA 0.443 4.999 4.556 0.000 0.000 0.285 34 H C -0.999 174.423 175.328 0.156 0.000 1.093 34 H CA -0.789 55.353 56.048 0.156 0.000 1.410 34 H CB 0.723 30.542 29.762 0.096 0.000 1.439 34 H HN 0.516 nan 8.280 nan 0.000 0.469 35 L N 5.422 126.744 121.223 0.164 0.000 2.313 35 L HA 0.128 4.468 4.340 0.000 0.000 0.273 35 L C 0.363 177.198 176.870 -0.058 0.000 1.028 35 L CA -0.491 54.352 54.840 0.004 0.000 0.871 35 L CB 1.369 43.489 42.059 0.100 0.000 1.242 35 L HN 0.491 nan 8.230 nan 0.000 0.434 36 S N 1.812 117.341 115.700 -0.285 0.000 2.422 36 S HA 0.359 4.829 4.470 0.000 0.000 0.283 36 S C 1.245 175.824 174.600 -0.035 0.000 1.163 36 S CA -0.068 58.069 58.200 -0.105 0.000 1.054 36 S CB 1.314 64.422 63.200 -0.153 0.000 0.967 36 S HN 0.688 nan 8.310 nan 0.000 0.499 37 A N 5.366 128.201 122.820 0.026 0.000 1.933 37 A HA 0.091 4.411 4.320 0.000 0.000 0.218 37 A C 2.168 179.773 177.584 0.034 0.000 1.175 37 A CA 1.716 53.766 52.037 0.023 0.000 0.628 37 A CB -1.450 17.592 19.000 0.071 0.000 0.814 37 A HN 1.004 nan 8.150 nan 0.000 0.444 38 G N -0.068 108.761 108.800 0.049 0.000 2.446 38 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 38 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 38 G C 1.173 176.082 174.900 0.014 0.000 1.168 38 G CA 1.304 46.427 45.100 0.038 0.000 0.771 38 G HN 0.461 nan 8.290 nan 0.000 0.551 39 D N 0.432 120.830 120.400 -0.003 0.000 2.117 39 D HA -0.052 4.588 4.640 0.000 0.000 0.197 39 D C 2.699 178.988 176.300 -0.018 0.000 0.987 39 D CA 0.411 54.400 54.000 -0.019 0.000 0.829 39 D CB -0.336 40.436 40.800 -0.048 0.000 0.961 39 D HN 0.286 nan 8.370 nan 0.000 0.460 40 L N 0.209 121.419 121.223 -0.022 0.000 2.079 40 L HA -0.160 4.180 4.340 0.000 0.000 0.210 40 L C 2.529 179.396 176.870 -0.005 0.000 1.081 40 L CA 0.717 55.547 54.840 -0.018 0.000 0.752 40 L CB -0.394 41.650 42.059 -0.025 0.000 0.896 40 L HN 0.067 nan 8.230 nan 0.000 0.433 41 L N -0.797 120.429 121.223 0.005 0.000 2.093 41 L HA -0.166 4.174 4.340 0.000 0.000 0.208 41 L C 2.804 179.679 176.870 0.008 0.000 1.085 41 L CA 1.087 55.934 54.840 0.012 0.000 0.755 41 L CB -0.412 41.662 42.059 0.025 0.000 0.904 41 L HN 0.159 nan 8.230 nan 0.000 0.435 42 R N -0.422 120.082 120.500 0.005 0.000 2.120 42 R HA -0.190 4.150 4.340 0.000 0.000 0.234 42 R C 2.321 178.621 176.300 0.000 0.000 1.123 42 R CA 1.385 57.487 56.100 0.002 0.000 0.975 42 R CB -0.150 30.150 30.300 0.000 0.000 0.866 42 R HN 0.465 nan 8.270 nan 0.000 0.446 43 Q N -0.319 119.479 119.800 -0.002 0.000 2.083 43 Q HA -0.180 4.160 4.340 0.000 0.000 0.198 43 Q C 1.886 177.886 176.000 -0.001 0.000 0.969 43 Q CA 1.338 57.139 55.803 -0.003 0.000 0.838 43 Q CB 0.068 28.802 28.738 -0.006 0.000 0.900 43 Q HN 0.161 nan 8.270 nan 0.000 0.436 44 E N 0.971 121.172 120.200 0.001 0.000 2.153 44 E HA -0.240 4.110 4.350 0.000 0.000 0.194 44 E C 1.885 178.487 176.600 0.004 0.000 0.988 44 E CA 1.281 57.683 56.400 0.003 0.000 0.811 44 E CB -0.020 29.683 29.700 0.005 0.000 0.746 44 E HN 0.303 nan 8.360 nan 0.000 0.466 45 Q N -0.080 119.723 119.800 0.005 0.000 2.119 45 Q HA -0.181 4.159 4.340 0.000 0.000 0.201 45 Q C 1.880 177.882 176.000 0.003 0.000 0.972 45 Q CA 1.357 57.162 55.803 0.005 0.000 0.847 45 Q CB -0.012 28.730 28.738 0.005 0.000 0.903 45 Q HN 0.438 nan 8.270 nan 0.000 0.433 46 Q N -0.390 119.411 119.800 0.002 0.000 2.432 46 Q HA 0.053 4.393 4.340 0.000 0.000 0.205 46 Q C 0.953 176.953 176.000 0.001 0.000 0.945 46 Q CA 0.427 56.230 55.803 0.001 0.000 0.924 46 Q CB 0.472 29.210 28.738 -0.000 0.000 1.016 46 Q HN 0.157 nan 8.270 nan 0.000 0.503 47 S N -0.191 115.510 115.700 0.001 0.000 2.763 47 S HA 0.184 4.654 4.470 0.000 0.000 0.237 47 S C 0.982 175.583 174.600 0.002 0.000 0.966 47 S CA 0.355 58.556 58.200 0.001 0.000 1.017 47 S CB 0.160 63.360 63.200 0.001 0.000 0.780 47 S HN 0.670 nan 8.310 nan 0.000 0.476 48 G N 1.593 110.394 108.800 0.002 0.000 5.353 48 G HA2 -0.337 3.623 3.960 0.000 0.000 0.283 48 G HA3 -0.337 3.623 3.960 0.000 0.000 0.283 48 G C 0.238 175.140 174.900 0.003 0.000 1.457 48 G CA 0.074 45.175 45.100 0.002 0.000 0.951 48 G HN 1.308 nan 8.290 nan 0.000 0.731 49 S N 0.389 116.091 115.700 0.003 0.000 3.513 49 S HA -0.174 4.296 4.470 0.000 0.000 0.857 49 S C 1.656 176.259 174.600 0.005 0.000 1.208 49 S CA 1.819 60.022 58.200 0.005 0.000 0.875 49 S CB -0.240 62.964 63.200 0.005 0.000 0.678 49 S HN 1.793 nan 8.310 nan 0.000 0.279 50 K N 2.928 123.332 120.400 0.006 0.000 2.103 50 K HA -0.116 4.204 4.320 0.000 0.000 0.207 50 K C 0.881 177.486 176.600 0.008 0.000 1.048 50 K CA 1.742 58.033 56.287 0.006 0.000 0.930 50 K CB -0.189 32.315 32.500 0.007 0.000 0.716 50 K HN 0.570 nan 8.250 nan 0.000 0.444 51 D N 0.745 121.151 120.400 0.009 0.000 2.340 51 D HA 0.021 4.661 4.640 0.000 0.000 0.220 51 D C 1.846 178.152 176.300 0.011 0.000 1.039 51 D CA 0.609 54.616 54.000 0.011 0.000 0.866 51 D CB 0.290 41.098 40.800 0.014 0.000 0.913 51 D HN 0.480 nan 8.370 nan 0.000 0.523 52 G N 1.342 110.147 108.800 0.008 0.000 2.446 52 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 52 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 52 G C 1.619 176.523 174.900 0.007 0.000 1.168 52 G CA 0.594 45.699 45.100 0.007 0.000 0.771 52 G HN 0.158 nan 8.290 nan 0.000 0.551 53 E N -0.423 119.781 120.200 0.007 0.000 2.110 53 E HA -0.005 4.345 4.350 0.000 0.000 0.193 53 E C 2.353 178.958 176.600 0.008 0.000 0.988 53 E CA 0.476 56.880 56.400 0.006 0.000 0.804 53 E CB -0.300 29.403 29.700 0.005 0.000 0.745 53 E HN 0.463 nan 8.360 nan 0.000 0.458 54 M N -0.228 119.378 119.600 0.009 0.000 2.086 54 M HA -0.147 4.333 4.480 0.000 0.000 0.261 54 M C 1.886 178.194 176.300 0.013 0.000 1.067 54 M CA 1.507 56.814 55.300 0.012 0.000 1.116 54 M CB -0.093 32.515 32.600 0.014 0.000 1.348 54 M HN 0.116 nan 8.290 nan 0.000 0.407 55 I N 0.459 121.038 120.570 0.014 0.000 2.286 55 I HA -0.259 3.911 4.170 0.000 0.000 0.248 55 I C 2.616 178.740 176.117 0.012 0.000 1.115 55 I CA 1.176 62.486 61.300 0.016 0.000 1.392 55 I CB -0.604 37.405 38.000 0.016 0.000 1.065 55 I HN 0.368 nan 8.210 nan 0.000 0.418 56 A N 0.357 123.182 122.820 0.009 0.000 1.877 56 A HA -0.192 4.128 4.320 0.000 0.000 0.216 56 A C 2.399 179.986 177.584 0.005 0.000 1.186 56 A CA 2.431 54.471 52.037 0.006 0.000 0.620 56 A CB -1.064 17.939 19.000 0.004 0.000 0.822 56 A HN 0.371 nan 8.150 nan 0.000 0.443 57 T N 0.082 114.640 114.554 0.006 0.000 2.777 57 T HA -0.100 4.250 4.350 0.000 0.000 0.266 57 T C 1.962 176.666 174.700 0.007 0.000 1.040 57 T CA 1.715 63.818 62.100 0.006 0.000 1.141 57 T CB -0.295 68.577 68.868 0.006 0.000 0.868 57 T HN 0.414 nan 8.240 nan 0.000 0.444 58 M N 0.205 119.811 119.600 0.010 0.000 2.175 58 M HA 0.073 4.553 4.480 0.000 0.000 0.264 58 M C 2.207 178.514 176.300 0.013 0.000 1.063 58 M CA 1.394 56.702 55.300 0.013 0.000 1.119 58 M CB -0.474 32.137 32.600 0.019 0.000 1.377 58 M HN 0.198 nan 8.290 nan 0.000 0.415 59 I N -0.146 120.431 120.570 0.011 0.000 2.252 59 I HA -0.265 3.905 4.170 0.000 0.000 0.245 59 I C 2.651 178.767 176.117 -0.001 0.000 1.102 59 I CA 1.035 62.340 61.300 0.008 0.000 1.385 59 I CB -0.415 37.590 38.000 0.008 0.000 1.064 59 I HN 0.248 nan 8.210 nan 0.000 0.414 60 K N 0.854 121.252 120.400 -0.003 0.000 2.211 60 K HA -0.120 4.200 4.320 0.000 0.000 0.203 60 K C 1.189 177.782 176.600 -0.010 0.000 1.050 60 K CA 1.135 57.417 56.287 -0.009 0.000 0.945 60 K CB -0.059 32.437 32.500 -0.006 0.000 0.732 60 K HN 0.311 nan 8.250 nan 0.000 0.451 61 N N -0.397 118.301 118.700 -0.003 0.000 2.280 61 N HA 0.032 4.772 4.740 0.000 0.000 0.192 61 N C 0.538 176.049 175.510 0.002 0.000 1.109 61 N CA 0.790 53.839 53.050 -0.001 0.000 0.855 61 N CB 0.906 39.395 38.487 0.004 0.000 0.974 61 N HN 0.317 nan 8.380 nan 0.000 0.482 62 G N 1.234 110.035 108.800 0.002 0.000 2.198 62 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 62 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 62 G C -0.181 174.735 174.900 0.027 0.000 1.025 62 G CA 0.180 45.285 45.100 0.010 0.000 0.769 62 G HN 0.410 nan 8.290 nan 0.000 0.507 63 E N -0.941 119.273 120.200 0.023 0.000 2.318 63 E HA 0.593 4.943 4.350 0.000 0.000 0.265 63 E C 0.451 177.069 176.600 0.030 0.000 1.069 63 E CA -0.817 55.598 56.400 0.025 0.000 0.893 63 E CB 1.220 30.931 29.700 0.019 0.000 1.076 63 E HN 0.331 nan 8.360 nan 0.000 0.414 64 I N 1.993 122.580 120.570 0.028 0.000 2.325 64 I HA 0.080 4.250 4.170 0.000 0.000 0.291 64 I C -0.265 175.873 176.117 0.035 0.000 1.019 64 I CA -0.709 60.611 61.300 0.033 0.000 1.302 64 I CB 1.065 39.076 38.000 0.019 0.000 1.401 64 I HN 0.187 nan 8.210 nan 0.000 0.485 65 V N 9.246 129.189 119.914 0.047 0.000 2.617 65 V HA 0.021 4.141 4.120 0.000 0.000 0.304 65 V C -1.675 174.454 176.094 0.060 0.000 1.040 65 V CA -1.061 61.270 62.300 0.051 0.000 1.149 65 V CB -0.269 31.589 31.823 0.058 0.000 0.914 65 V HN 0.620 nan 8.190 nan 0.000 0.487 66 P HA 0.008 nan 4.420 nan 0.000 0.265 66 P C 0.888 178.237 177.300 0.080 0.000 1.187 66 P CA 0.265 63.396 63.100 0.053 0.000 0.766 66 P CB 0.527 32.251 31.700 0.039 0.000 0.820 67 S N 2.602 118.360 115.700 0.097 0.000 2.442 67 S HA -0.156 4.314 4.470 0.000 0.000 0.236 67 S C 1.852 176.528 174.600 0.126 0.000 1.007 67 S CA 0.474 58.766 58.200 0.154 0.000 0.965 67 S CB -1.074 62.229 63.200 0.172 0.000 0.773 67 S HN 0.504 nan 8.310 nan 0.000 0.504 68 I N 1.042 121.661 120.570 0.083 0.000 2.454 68 I HA -0.120 4.050 4.170 0.000 0.000 0.254 68 I C 1.883 178.032 176.117 0.054 0.000 1.156 68 I CA 0.934 62.271 61.300 0.061 0.000 1.433 68 I CB 0.001 38.027 38.000 0.043 0.000 1.082 68 I HN 0.232 nan 8.210 nan 0.000 0.432 69 V N 0.027 119.976 119.914 0.058 0.000 2.331 69 V HA -0.190 3.930 4.120 0.000 0.000 0.242 69 V C 2.349 178.473 176.094 0.048 0.000 1.034 69 V CA 2.231 64.559 62.300 0.046 0.000 1.027 69 V CB -0.802 31.047 31.823 0.043 0.000 0.667 69 V HN 0.397 nan 8.190 nan 0.000 0.457 70 T N 0.203 114.803 114.554 0.077 0.000 2.812 70 T HA -0.102 4.248 4.350 0.000 0.000 0.264 70 T C 1.945 176.644 174.700 -0.000 0.000 1.042 70 T CA 1.412 63.549 62.100 0.062 0.000 1.140 70 T CB -0.132 68.831 68.868 0.158 0.000 0.870 70 T HN 0.234 nan 8.240 nan 0.000 0.445 71 V N 1.686 121.640 119.914 0.066 0.000 2.515 71 V HA -0.111 4.009 4.120 0.000 0.000 0.250 71 V C 2.513 178.616 176.094 0.014 0.000 1.058 71 V CA 1.361 63.692 62.300 0.052 0.000 1.064 71 V CB -0.540 31.389 31.823 0.176 0.000 0.675 71 V HN 0.433 nan 8.190 nan 0.000 0.461 72 K N 0.234 120.646 120.400 0.020 0.000 2.026 72 K HA -0.145 4.175 4.320 0.000 0.000 0.208 72 K C 2.129 178.723 176.600 -0.011 0.000 1.048 72 K CA 1.532 57.823 56.287 0.007 0.000 0.929 72 K CB -0.193 32.316 32.500 0.015 0.000 0.713 72 K HN 0.403 nan 8.250 nan 0.000 0.439 73 L N 0.919 122.133 121.223 -0.015 0.000 2.083 73 L HA -0.178 4.162 4.340 0.000 0.000 0.209 73 L C 2.375 179.218 176.870 -0.046 0.000 1.083 73 L CA 0.874 55.699 54.840 -0.026 0.000 0.752 73 L CB -0.315 41.731 42.059 -0.021 0.000 0.899 73 L HN 0.223 nan 8.230 nan 0.000 0.433 74 L N -0.425 120.757 121.223 -0.068 0.000 2.109 74 L HA -0.164 4.176 4.340 0.000 0.000 0.207 74 L C 2.687 179.513 176.870 -0.074 0.000 1.086 74 L CA 1.071 55.864 54.840 -0.079 0.000 0.760 74 L CB -0.382 41.612 42.059 -0.107 0.000 0.910 74 L HN 0.207 nan 8.230 nan 0.000 0.437 75 K N 0.129 120.497 120.400 -0.054 0.000 2.057 75 K HA -0.146 4.175 4.320 0.000 0.000 0.206 75 K C 1.919 178.479 176.600 -0.066 0.000 1.050 75 K CA 1.095 57.343 56.287 -0.064 0.000 0.935 75 K CB 0.087 32.570 32.500 -0.028 0.000 0.715 75 K HN 0.245 nan 8.250 nan 0.000 0.439 76 N N 1.078 119.751 118.700 -0.046 0.000 2.036 76 N HA -0.191 4.549 4.740 0.000 0.000 0.195 76 N C 1.679 177.164 175.510 -0.040 0.000 1.037 76 N CA 1.676 54.705 53.050 -0.036 0.000 0.855 76 N CB -0.496 37.977 38.487 -0.022 0.000 1.033 76 N HN 0.276 nan 8.380 nan 0.000 0.423 77 A N 0.835 123.626 122.820 -0.048 0.000 1.930 77 A HA -0.019 4.301 4.320 0.000 0.000 0.217 77 A C 2.362 179.910 177.584 -0.059 0.000 1.175 77 A CA 0.837 52.857 52.037 -0.028 0.000 0.627 77 A CB -0.580 18.409 19.000 -0.018 0.000 0.815 77 A HN 0.237 nan 8.150 nan 0.000 0.443 78 I N -0.309 120.126 120.570 -0.226 0.000 2.315 78 I HA -0.186 3.984 4.170 0.000 0.000 0.248 78 I C 1.497 177.531 176.117 -0.139 0.000 1.117 78 I CA 1.225 62.241 61.300 -0.473 0.000 1.404 78 I CB -0.268 37.364 38.000 -0.614 0.000 1.071 78 I HN 0.212 nan 8.210 nan 0.000 0.419 79 D N 0.850 121.196 120.400 -0.091 0.000 2.269 79 D HA -0.027 4.613 4.640 0.000 0.000 0.208 79 D C 1.992 178.284 176.300 -0.012 0.000 0.963 79 D CA 0.952 54.918 54.000 -0.057 0.000 0.864 79 D CB 0.139 40.896 40.800 -0.072 0.000 0.936 79 D HN 0.303 nan 8.370 nan 0.000 0.505 80 A N -0.048 122.780 122.820 0.013 0.000 2.251 80 A HA 0.036 4.356 4.320 0.000 0.000 0.209 80 A C 0.970 178.596 177.584 0.070 0.000 1.187 80 A CA 0.181 52.237 52.037 0.032 0.000 0.823 80 A CB 0.136 19.152 19.000 0.027 0.000 0.846 80 A HN 0.010 nan 8.150 nan 0.000 0.486 81 N N 1.122 119.905 118.700 0.137 0.000 2.696 81 N HA 0.119 4.859 4.740 0.000 0.000 0.308 81 N C -0.987 174.634 175.510 0.186 0.000 1.915 81 N CA -0.068 53.093 53.050 0.185 0.000 0.906 81 N CB 0.640 39.331 38.487 0.340 0.000 1.284 81 N HN 0.545 nan 8.380 nan 0.000 0.488 82 Q N -0.708 119.147 119.800 0.092 0.000 2.330 82 Q HA 0.240 4.580 4.340 0.000 0.000 0.279 82 Q C 1.013 177.022 176.000 0.016 0.000 1.024 82 Q CA 0.717 56.555 55.803 0.058 0.000 0.900 82 Q CB 0.627 29.376 28.738 0.017 0.000 1.221 82 Q HN 0.580 nan 8.270 nan 0.000 0.396 83 G N 1.494 110.292 108.800 -0.003 0.000 2.157 83 G HA2 -0.194 3.766 3.960 0.000 0.000 0.239 83 G HA3 -0.194 3.766 3.960 0.000 0.000 0.239 83 G C -0.159 174.660 174.900 -0.135 0.000 0.982 83 G CA -0.303 44.767 45.100 -0.050 0.000 0.650 83 G HN 0.387 nan 8.290 nan 0.000 0.527 84 K N 0.354 120.621 120.400 -0.220 0.000 2.221 84 K HA 0.523 4.843 4.320 0.000 0.000 0.243 84 K C -0.309 175.821 176.600 -0.783 0.000 0.968 84 K CA -0.934 55.042 56.287 -0.518 0.000 0.846 84 K CB 1.132 33.228 32.500 -0.673 0.000 1.141 84 K HN 0.135 nan 8.250 nan 0.000 0.434 85 N N 0.974 119.053 118.700 -1.035 0.000 2.466 85 N HA 0.458 5.198 4.740 0.000 0.000 0.294 85 N C -0.836 173.933 175.510 -1.235 0.000 1.129 85 N CA -0.237 52.025 53.050 -1.314 0.000 0.931 85 N CB 0.676 37.772 38.487 -2.319 0.000 1.193 85 N HN 0.264 nan 8.380 nan 0.000 0.500 86 F N 0.391 120.126 119.950 -0.358 0.000 2.540 86 F HA 0.446 4.973 4.527 0.000 0.000 0.317 86 F C 0.020 176.021 175.800 0.334 0.000 1.104 86 F CA -0.852 57.189 58.000 0.068 0.000 0.913 86 F CB 1.444 40.481 39.000 0.062 0.000 1.170 86 F HN 0.046 nan 8.300 nan 0.000 0.450 87 L N 4.585 126.134 121.223 0.543 0.000 2.259 87 L HA 0.479 4.819 4.340 0.000 0.000 0.288 87 L C -0.283 176.813 176.870 0.377 0.000 1.051 87 L CA -0.874 54.212 54.840 0.409 0.000 0.824 87 L CB 1.002 43.236 42.059 0.292 0.000 1.206 87 L HN 0.464 nan 8.230 nan 0.000 0.429 88 V N 1.768 121.867 119.914 0.309 0.000 2.364 88 V HA 0.409 4.529 4.120 0.000 0.000 0.272 88 V C -0.620 175.653 176.094 0.299 0.000 1.036 88 V CA -0.241 62.225 62.300 0.275 0.000 0.880 88 V CB 1.537 33.467 31.823 0.179 0.000 0.991 88 V HN 0.724 nan 8.190 nan 0.000 0.460 89 D N 4.934 125.497 120.400 0.272 0.000 2.303 89 D HA 0.601 5.241 4.640 0.000 0.000 0.236 89 D C 0.809 177.239 176.300 0.217 0.000 1.068 89 D CA 0.555 54.719 54.000 0.274 0.000 0.830 89 D CB 1.148 42.184 40.800 0.393 0.000 1.109 89 D HN 1.415 nan 8.370 nan 0.000 0.496 90 G N 2.990 111.910 108.800 0.199 0.000 2.160 90 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 90 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 90 G C -0.245 174.754 174.900 0.166 0.000 1.022 90 G CA 0.263 45.464 45.100 0.167 0.000 0.741 90 G HN 0.557 nan 8.290 nan 0.000 0.508 91 F N 0.729 120.624 119.950 -0.091 0.000 2.628 91 F HA 0.682 5.209 4.527 0.000 0.000 0.309 91 F C -2.645 172.771 175.800 -0.639 0.000 1.108 91 F CA -2.178 55.672 58.000 -0.250 0.000 0.971 91 F CB 2.381 41.264 39.000 -0.195 0.000 1.279 91 F HN -0.033 nan 8.300 nan 0.000 0.441 92 P HA 0.434 nan 4.420 nan 0.000 0.284 92 P C -0.745 176.201 177.300 -0.589 0.000 1.258 92 P CA -0.416 61.863 63.100 -1.369 0.000 0.824 92 P CB 1.741 32.609 31.700 -1.387 0.000 1.038 93 R N 0.857 121.110 120.500 -0.411 0.000 2.307 93 R HA 0.177 4.517 4.340 0.000 0.000 0.200 93 R C 0.300 176.503 176.300 -0.161 0.000 0.893 93 R CA 0.245 56.240 56.100 -0.176 0.000 1.042 93 R CB -0.114 30.150 30.300 -0.059 0.000 1.059 93 R HN 0.607 nan 8.270 nan 0.000 0.530 94 N N -0.922 117.659 118.700 -0.198 0.000 2.853 94 N HA 0.012 4.752 4.740 0.000 0.000 0.258 94 N C 0.048 175.459 175.510 -0.164 0.000 1.444 94 N CA -0.824 52.136 53.050 -0.151 0.000 0.837 94 N CB 0.800 39.227 38.487 -0.100 0.000 1.489 94 N HN -0.253 nan 8.380 nan 0.000 0.529 95 E N -0.426 119.692 120.200 -0.137 0.000 2.085 95 E HA -0.243 4.107 4.350 0.000 0.000 0.194 95 E C 0.846 177.386 176.600 -0.099 0.000 0.994 95 E CA 1.053 57.369 56.400 -0.140 0.000 0.801 95 E CB 0.098 29.713 29.700 -0.141 0.000 0.743 95 E HN 0.654 nan 8.360 nan 0.000 0.453 96 E N 0.698 120.854 120.200 -0.073 0.000 2.070 96 E HA -0.221 4.129 4.350 0.000 0.000 0.197 96 E C 1.781 178.372 176.600 -0.014 0.000 1.004 96 E CA 1.041 57.421 56.400 -0.034 0.000 0.805 96 E CB -0.126 29.562 29.700 -0.021 0.000 0.744 96 E HN 0.319 nan 8.360 nan 0.000 0.451 97 N N 0.497 119.157 118.700 -0.067 0.000 2.216 97 N HA -0.136 4.604 4.740 0.000 0.000 0.183 97 N C 1.780 177.226 175.510 -0.108 0.000 1.017 97 N CA 0.837 53.837 53.050 -0.084 0.000 0.861 97 N CB -0.286 38.033 38.487 -0.281 0.000 0.986 97 N HN 0.157 nan 8.380 nan 0.000 0.428 98 N N 1.592 120.188 118.700 -0.173 0.000 2.120 98 N HA -0.075 4.665 4.740 0.000 0.000 0.188 98 N C 1.264 176.870 175.510 0.159 0.000 1.024 98 N CA 1.402 54.438 53.050 -0.022 0.000 0.852 98 N CB -0.141 38.328 38.487 -0.030 0.000 1.003 98 N HN 0.269 nan 8.380 nan 0.000 0.424 99 N N -0.992 117.750 118.700 0.071 0.000 2.120 99 N HA -0.130 4.610 4.740 0.000 0.000 0.188 99 N C 1.554 177.137 175.510 0.121 0.000 1.024 99 N CA 1.021 54.118 53.050 0.078 0.000 0.852 99 N CB -0.195 38.302 38.487 0.018 0.000 1.003 99 N HN 0.149 nan 8.380 nan 0.000 0.424 100 S N 0.434 116.219 115.700 0.141 0.000 2.399 100 S HA -0.151 4.319 4.470 0.000 0.000 0.231 100 S C 1.550 176.289 174.600 0.232 0.000 1.022 100 S CA 0.685 58.980 58.200 0.159 0.000 0.983 100 S CB -0.322 62.982 63.200 0.174 0.000 0.803 100 S HN 0.530 nan 8.310 nan 0.000 0.480 101 W N 2.019 123.431 121.300 0.185 0.000 2.355 101 W HA -0.090 4.570 4.660 0.000 0.000 0.309 101 W C 1.711 178.315 176.519 0.142 0.000 1.206 101 W CA 1.506 59.004 57.345 0.255 0.000 1.284 101 W CB -0.429 29.310 29.460 0.465 0.000 1.145 101 W HN 0.460 nan 8.180 nan 0.000 0.502 102 E N 0.276 120.636 120.200 0.268 0.000 2.150 102 E HA -0.226 4.124 4.350 0.000 0.000 0.193 102 E C 1.769 178.331 176.600 -0.063 0.000 0.985 102 E CA 1.198 57.658 56.400 0.100 0.000 0.814 102 E CB -0.231 29.585 29.700 0.194 0.000 0.752 102 E HN 0.177 nan 8.360 nan 0.000 0.466 103 E N 1.007 121.183 120.200 -0.040 0.000 2.051 103 E HA -0.101 4.249 4.350 0.000 0.000 0.192 103 E C 1.649 178.127 176.600 -0.203 0.000 0.991 103 E CA 1.044 57.392 56.400 -0.087 0.000 0.799 103 E CB 0.014 29.695 29.700 -0.033 0.000 0.748 103 E HN 0.194 nan 8.360 nan 0.000 0.449 104 N N -1.350 117.194 118.700 -0.260 0.000 2.409 104 N HA 0.008 4.748 4.740 0.000 0.000 0.174 104 N C 0.972 176.003 175.510 -0.800 0.000 1.037 104 N CA 0.701 53.522 53.050 -0.382 0.000 0.898 104 N CB 0.303 38.656 38.487 -0.224 0.000 1.010 104 N HN 0.180 nan 8.380 nan 0.000 0.445 105 M N -0.033 119.060 119.600 -0.845 0.000 2.329 105 M HA 0.125 4.605 4.480 0.000 0.000 0.281 105 M C 1.724 177.575 176.300 -0.748 0.000 1.088 105 M CA 0.133 54.815 55.300 -1.030 0.000 1.108 105 M CB -0.213 31.495 32.600 -1.487 0.000 1.657 105 M HN -0.073 nan 8.290 nan 0.000 0.579 106 K N 1.799 121.884 120.400 -0.525 0.000 2.127 106 K HA -0.212 4.108 4.320 0.000 0.000 0.208 106 K C 0.521 177.016 176.600 -0.175 0.000 1.047 106 K CA 2.138 58.280 56.287 -0.241 0.000 0.927 106 K CB 0.072 32.485 32.500 -0.144 0.000 0.716 106 K HN 0.380 nan 8.250 nan 0.000 0.450 107 D N -1.239 119.003 120.400 -0.263 0.000 2.342 107 D HA -0.037 4.603 4.640 0.000 0.000 0.221 107 D C 0.853 177.314 176.300 0.269 0.000 1.101 107 D CA 0.040 54.022 54.000 -0.030 0.000 0.837 107 D CB -0.022 40.783 40.800 0.008 0.000 0.938 107 D HN 0.130 nan 8.370 nan 0.000 0.508 108 F N 0.780 120.670 119.950 -0.100 0.000 2.602 108 F HA 0.218 4.745 4.527 0.000 0.000 0.284 108 F C 1.053 176.814 175.800 -0.065 0.000 1.111 108 F CA -0.715 57.228 58.000 -0.096 0.000 1.405 108 F CB -0.067 38.843 39.000 -0.149 0.000 1.121 108 F HN -0.122 nan 8.300 nan 0.000 0.603 109 V N -2.312 117.665 119.914 0.106 0.000 3.040 109 V HA 0.587 4.707 4.120 0.000 0.000 0.312 109 V C -1.177 174.974 176.094 0.095 0.000 1.115 109 V CA -0.973 61.388 62.300 0.102 0.000 0.998 109 V CB 2.589 34.489 31.823 0.129 0.000 1.042 109 V HN -0.093 nan 8.190 nan 0.000 0.433 110 D N 2.547 123.007 120.400 0.101 0.000 2.396 110 D HA 0.356 4.996 4.640 0.000 0.000 0.225 110 D C 0.007 176.367 176.300 0.101 0.000 1.121 110 D CA 0.165 54.224 54.000 0.099 0.000 0.853 110 D CB 1.415 42.272 40.800 0.095 0.000 1.043 110 D HN 1.031 nan 8.370 nan 0.000 0.500 111 T N 2.865 117.487 114.554 0.114 0.000 2.727 111 T HA 0.213 4.563 4.350 0.000 0.000 0.298 111 T C 1.028 175.742 174.700 0.023 0.000 0.942 111 T CA -0.488 61.620 62.100 0.014 0.000 0.997 111 T CB 0.768 69.632 68.868 -0.006 0.000 0.917 111 T HN 0.160 nan 8.240 nan 0.000 0.487 112 K N 3.584 123.973 120.400 -0.018 0.000 2.044 112 K HA 0.238 4.558 4.320 0.000 0.000 0.204 112 K C 0.448 177.214 176.600 0.277 0.000 1.045 112 K CA 1.001 57.378 56.287 0.149 0.000 0.951 112 K CB -0.107 32.528 32.500 0.225 0.000 0.738 112 K HN 0.812 nan 8.250 nan 0.000 0.443 113 F N -2.921 117.027 119.950 -0.003 0.000 2.817 113 F HA 0.472 4.999 4.527 0.000 0.000 0.317 113 F C -1.058 174.714 175.800 -0.046 0.000 1.168 113 F CA -1.594 56.407 58.000 0.001 0.000 0.911 113 F CB 0.845 39.846 39.000 0.003 0.000 1.337 113 F HN -0.378 nan 8.300 nan 0.000 0.464 114 V N 2.499 122.563 119.914 0.250 0.000 2.370 114 V HA 0.462 4.582 4.120 0.000 0.000 0.283 114 V C -0.809 175.458 176.094 0.290 0.000 1.023 114 V CA -0.570 61.817 62.300 0.146 0.000 0.857 114 V CB 1.278 33.117 31.823 0.027 0.000 0.985 114 V HN 0.720 nan 8.190 nan 0.000 0.443 115 L N 6.454 127.802 121.223 0.209 0.000 2.260 115 L HA 0.562 4.902 4.340 0.000 0.000 0.289 115 L C -0.936 175.920 176.870 -0.024 0.000 1.057 115 L CA 0.107 55.018 54.840 0.118 0.000 0.811 115 L CB 0.619 42.737 42.059 0.098 0.000 1.184 115 L HN 0.545 nan 8.230 nan 0.000 0.429 116 F N 5.939 125.738 119.950 -0.253 0.000 2.449 116 F HA 0.546 5.073 4.527 0.000 0.000 0.342 116 F C -1.245 174.357 175.800 -0.330 0.000 1.127 116 F CA -1.162 56.725 58.000 -0.188 0.000 0.975 116 F CB 0.951 39.938 39.000 -0.021 0.000 1.146 116 F HN 0.281 nan 8.300 nan 0.000 0.444 117 F N 4.648 124.291 119.950 -0.512 0.000 2.371 117 F HA 0.246 4.773 4.527 -0.000 0.000 0.363 117 F C 0.226 175.513 175.800 -0.856 0.000 1.122 117 F CA -0.723 56.971 58.000 -0.510 0.000 1.129 117 F CB 0.457 39.319 39.000 -0.230 0.000 1.173 117 F HN 0.344 nan 8.300 nan 0.000 0.489 118 D N 3.082 123.164 120.400 -0.531 0.000 2.280 118 D HA 0.347 4.987 4.640 0.000 0.000 0.243 118 D C -1.132 175.084 176.300 -0.140 0.000 1.129 118 D CA 0.119 53.880 54.000 -0.398 0.000 0.848 118 D CB 1.264 41.951 40.800 -0.188 0.000 1.107 118 D HN 0.586 nan 8.370 nan 0.000 0.471 119 C N 5.015 124.254 119.300 -0.102 0.000 2.880 119 C HA 0.562 5.022 4.460 0.000 0.000 0.320 119 C C -2.546 172.411 174.990 -0.055 0.000 1.176 119 C CA -1.499 57.482 59.018 -0.062 0.000 1.390 119 C CB 1.294 28.993 27.740 -0.069 0.000 1.846 119 C HN 0.517 nan 8.230 nan 0.000 0.478 120 P HA 0.223 nan 4.420 nan 0.000 0.271 120 P C 0.486 177.718 177.300 -0.114 0.000 1.216 120 P CA 0.305 63.366 63.100 -0.065 0.000 0.776 120 P CB 0.547 32.222 31.700 -0.041 0.000 0.881 121 E N 1.230 121.304 120.200 -0.210 0.000 2.118 121 E HA -0.251 4.099 4.350 0.000 0.000 0.195 121 E C 1.256 177.760 176.600 -0.162 0.000 0.992 121 E CA 1.485 57.638 56.400 -0.412 0.000 0.804 121 E CB 0.003 29.329 29.700 -0.623 0.000 0.741 121 E HN 0.553 nan 8.360 nan 0.000 0.458 122 E N 0.012 120.164 120.200 -0.080 0.000 2.153 122 E HA -0.137 4.213 4.350 0.000 0.000 0.194 122 E C 2.018 178.631 176.600 0.021 0.000 0.988 122 E CA 0.738 57.136 56.400 -0.004 0.000 0.811 122 E CB -0.018 29.677 29.700 -0.009 0.000 0.746 122 E HN 0.062 nan 8.360 nan 0.000 0.466 123 V N 0.520 120.435 119.914 0.001 0.000 2.488 123 V HA -0.179 3.941 4.120 0.000 0.000 0.246 123 V C 2.066 178.178 176.094 0.031 0.000 1.046 123 V CA 1.423 63.727 62.300 0.008 0.000 1.053 123 V CB -0.373 31.444 31.823 -0.010 0.000 0.679 123 V HN 0.311 nan 8.190 nan 0.000 0.458 124 M N -0.300 119.335 119.600 0.057 0.000 2.132 124 M HA -0.155 4.325 4.480 0.000 0.000 0.263 124 M C 2.282 178.690 176.300 0.180 0.000 1.065 124 M CA 1.941 57.318 55.300 0.127 0.000 1.122 124 M CB -0.858 31.875 32.600 0.222 0.000 1.365 124 M HN 0.342 nan 8.290 nan 0.000 0.411 125 T N 0.180 114.884 114.554 0.251 0.000 2.746 125 T HA -0.148 4.202 4.350 0.000 0.000 0.267 125 T C 1.923 176.672 174.700 0.080 0.000 1.039 125 T CA 1.075 63.294 62.100 0.198 0.000 1.142 125 T CB -0.190 68.813 68.868 0.225 0.000 0.866 125 T HN 0.334 nan 8.240 nan 0.000 0.444 126 Q N 1.016 120.853 119.800 0.062 0.000 2.050 126 Q HA 0.019 4.359 4.340 0.000 0.000 0.202 126 Q C 2.537 178.546 176.000 0.015 0.000 0.980 126 Q CA 1.324 57.145 55.803 0.030 0.000 0.840 126 Q CB -0.367 28.384 28.738 0.022 0.000 0.898 126 Q HN 0.528 nan 8.270 nan 0.000 0.424 127 R N 0.102 120.611 120.500 0.015 0.000 2.091 127 R HA -0.067 4.273 4.340 0.000 0.000 0.238 127 R C 2.455 178.750 176.300 -0.009 0.000 1.136 127 R CA 0.985 57.083 56.100 -0.002 0.000 0.959 127 R CB -0.311 29.985 30.300 -0.008 0.000 0.856 127 R HN 0.215 nan 8.270 nan 0.000 0.437 128 L N 0.287 121.506 121.223 -0.006 0.000 2.131 128 L HA -0.105 4.235 4.340 0.000 0.000 0.206 128 L C 2.294 179.148 176.870 -0.027 0.000 1.087 128 L CA 0.823 55.647 54.840 -0.027 0.000 0.767 128 L CB -0.263 41.764 42.059 -0.054 0.000 0.917 128 L HN 0.176 nan 8.230 nan 0.000 0.441 129 L N -0.409 120.804 121.223 -0.016 0.000 2.131 129 L HA -0.204 4.136 4.340 0.000 0.000 0.210 129 L C 2.736 179.599 176.870 -0.012 0.000 1.092 129 L CA 1.075 55.907 54.840 -0.014 0.000 0.759 129 L CB -0.474 41.583 42.059 -0.003 0.000 0.903 129 L HN 0.222 nan 8.230 nan 0.000 0.435 130 K N 0.353 120.747 120.400 -0.010 0.000 2.025 130 K HA -0.189 4.131 4.320 0.000 0.000 0.207 130 K C 2.278 178.869 176.600 -0.015 0.000 1.049 130 K CA 1.294 57.575 56.287 -0.011 0.000 0.933 130 K CB -0.050 32.444 32.500 -0.010 0.000 0.714 130 K HN 0.175 nan 8.250 nan 0.000 0.438 131 R N -0.181 120.308 120.500 -0.018 0.000 2.096 131 R HA -0.090 4.250 4.340 0.000 0.000 0.235 131 R C 2.144 178.432 176.300 -0.019 0.000 1.127 131 R CA 1.472 57.560 56.100 -0.020 0.000 0.968 131 R CB -0.423 29.862 30.300 -0.024 0.000 0.861 131 R HN 0.266 nan 8.270 nan 0.000 0.440 132 G N 0.319 109.107 108.800 -0.021 0.000 2.498 132 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 132 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 132 G C 0.865 175.755 174.900 -0.016 0.000 1.119 132 G CA 0.404 45.492 45.100 -0.021 0.000 0.766 132 G HN 0.459 nan 8.290 nan 0.000 0.552 133 E N 0.279 120.471 120.200 -0.014 0.000 2.268 133 E HA -0.071 4.279 4.350 0.000 0.000 0.195 133 E C 2.192 178.785 176.600 -0.011 0.000 0.995 133 E CA 1.266 57.659 56.400 -0.011 0.000 0.836 133 E CB 0.048 29.742 29.700 -0.010 0.000 0.763 133 E HN 0.619 nan 8.360 nan 0.000 0.491 134 S N -1.175 114.518 115.700 -0.012 0.000 2.733 134 S HA 0.030 4.500 4.470 0.000 0.000 0.270 134 S C 1.645 176.238 174.600 -0.011 0.000 1.062 134 S CA 0.140 58.334 58.200 -0.011 0.000 1.256 134 S CB 0.283 63.476 63.200 -0.011 0.000 1.187 134 S HN 0.148 nan 8.310 nan 0.000 0.666 135 S N 1.896 117.588 115.700 -0.013 0.000 2.402 135 S HA 0.274 4.745 4.470 0.000 0.000 0.229 135 S C 1.999 176.592 174.600 -0.011 0.000 1.021 135 S CA 1.236 59.428 58.200 -0.013 0.000 0.974 135 S CB -1.220 61.971 63.200 -0.016 0.000 0.800 135 S HN 1.785 nan 8.310 nan 0.000 0.484 136 G N 1.469 110.263 108.800 -0.011 0.000 2.168 136 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 136 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 136 G C 0.150 175.044 174.900 -0.011 0.000 0.977 136 G CA 0.217 45.311 45.100 -0.010 0.000 0.659 136 G HN 0.574 nan 8.290 nan 0.000 0.533 137 R N 0.528 121.020 120.500 -0.013 0.000 2.543 137 R HA 0.358 4.698 4.340 0.000 0.000 0.277 137 R C 1.855 178.145 176.300 -0.016 0.000 1.074 137 R CA 0.495 56.586 56.100 -0.014 0.000 1.076 137 R CB 0.944 31.233 30.300 -0.018 0.000 0.993 137 R HN 0.499 nan 8.270 nan 0.000 0.459 138 S N 0.287 115.978 115.700 -0.014 0.000 2.515 138 S HA -0.096 4.374 4.470 0.000 0.000 0.231 138 S C 0.803 175.390 174.600 -0.021 0.000 0.987 138 S CA 0.894 59.085 58.200 -0.015 0.000 0.936 138 S CB 0.036 63.229 63.200 -0.010 0.000 0.766 138 S HN 0.712 nan 8.310 nan 0.000 0.528 139 D N -0.155 120.229 120.400 -0.028 0.000 2.440 139 D HA 0.124 4.764 4.640 0.000 0.000 0.216 139 D C -0.562 175.703 176.300 -0.058 0.000 1.150 139 D CA -0.289 53.686 54.000 -0.041 0.000 0.832 139 D CB -0.377 40.399 40.800 -0.040 0.000 0.992 139 D HN 0.127 nan 8.370 nan 0.000 0.502 140 D N 1.110 121.481 120.400 -0.048 0.000 3.110 140 D HA 0.173 4.813 4.640 0.000 0.000 0.254 140 D C -0.353 175.918 176.300 -0.049 0.000 1.283 140 D CA -0.133 53.834 54.000 -0.055 0.000 0.944 140 D CB -0.185 40.590 40.800 -0.041 0.000 1.066 140 D HN 0.488 nan 8.370 nan 0.000 0.496 141 N N -1.616 117.050 118.700 -0.056 0.000 2.455 141 N HA 0.243 4.983 4.740 0.000 0.000 0.278 141 N C 0.272 175.750 175.510 -0.055 0.000 1.291 141 N CA -0.751 52.273 53.050 -0.044 0.000 0.780 141 N CB 1.240 39.709 38.487 -0.031 0.000 1.520 141 N HN -0.277 nan 8.380 nan 0.000 0.486 142 I N 0.343 120.893 120.570 -0.033 0.000 2.928 142 I HA -0.000 4.170 4.170 0.000 0.000 0.266 142 I C 1.520 177.617 176.117 -0.034 0.000 1.234 142 I CA 0.874 62.154 61.300 -0.033 0.000 1.483 142 I CB -0.899 37.096 38.000 -0.007 0.000 1.097 142 I HN 0.676 nan 8.210 nan 0.000 0.455 143 E N 0.436 120.619 120.200 -0.028 0.000 2.031 143 E HA -0.160 4.190 4.350 0.000 0.000 0.193 143 E C 2.233 178.809 176.600 -0.041 0.000 0.994 143 E CA 1.521 57.907 56.400 -0.024 0.000 0.800 143 E CB 0.054 29.744 29.700 -0.016 0.000 0.752 143 E HN 0.352 nan 8.360 nan 0.000 0.447 144 S N 0.847 116.514 115.700 -0.056 0.000 2.383 144 S HA -0.066 4.404 4.470 0.000 0.000 0.227 144 S C 2.170 176.689 174.600 -0.135 0.000 1.026 144 S CA 0.575 58.732 58.200 -0.073 0.000 0.981 144 S CB -0.187 62.974 63.200 -0.065 0.000 0.818 144 S HN 0.200 nan 8.310 nan 0.000 0.472 145 I N 1.548 122.004 120.570 -0.191 0.000 2.151 145 I HA -0.237 3.933 4.170 0.000 0.000 0.243 145 I C 2.357 178.176 176.117 -0.497 0.000 1.080 145 I CA 1.133 62.198 61.300 -0.393 0.000 1.339 145 I CB -0.273 37.517 38.000 -0.349 0.000 1.039 145 I HN 0.149 nan 8.210 nan 0.000 0.409 146 K N 1.016 121.294 120.400 -0.202 0.000 2.148 146 K HA -0.129 4.192 4.320 0.000 0.000 0.204 146 K C 1.981 178.597 176.600 0.027 0.000 1.050 146 K CA 1.233 57.511 56.287 -0.015 0.000 0.942 146 K CB -0.257 32.275 32.500 0.054 0.000 0.724 146 K HN 0.411 nan 8.250 nan 0.000 0.446 147 K N 0.443 120.830 120.400 -0.023 0.000 2.103 147 K HA -0.037 4.283 4.320 0.000 0.000 0.204 147 K C 2.254 178.869 176.600 0.025 0.000 1.052 147 K CA 0.829 57.124 56.287 0.013 0.000 0.945 147 K CB -0.021 32.478 32.500 -0.002 0.000 0.722 147 K HN 0.057 nan 8.250 nan 0.000 0.443 148 R N -0.032 120.437 120.500 -0.052 0.000 2.092 148 R HA -0.069 4.271 4.340 0.000 0.000 0.231 148 R C 2.103 178.485 176.300 0.137 0.000 1.119 148 R CA 1.223 57.309 56.100 -0.023 0.000 0.970 148 R CB -0.232 29.976 30.300 -0.153 0.000 0.864 148 R HN 0.078 nan 8.270 nan 0.000 0.440 149 F N 1.057 121.062 119.950 0.091 0.000 2.102 149 F HA -0.171 4.356 4.527 0.000 0.000 0.298 149 F C 2.124 178.024 175.800 0.166 0.000 1.105 149 F CA 1.177 59.258 58.000 0.135 0.000 1.239 149 F CB -1.000 38.053 39.000 0.088 0.000 0.991 149 F HN 0.045 nan 8.300 nan 0.000 0.474 150 N N -0.480 118.400 118.700 0.301 0.000 2.142 150 N HA -0.151 4.589 4.740 0.000 0.000 0.186 150 N C 1.670 177.267 175.510 0.145 0.000 1.023 150 N CA 1.862 55.023 53.050 0.185 0.000 0.852 150 N CB -0.225 38.335 38.487 0.121 0.000 0.998 150 N HN 0.098 nan 8.380 nan 0.000 0.424 151 T N -0.348 114.294 114.554 0.146 0.000 2.788 151 T HA -0.112 4.238 4.350 0.000 0.000 0.268 151 T C 1.453 176.228 174.700 0.125 0.000 1.044 151 T CA 0.923 63.088 62.100 0.108 0.000 1.139 151 T CB -0.469 68.458 68.868 0.099 0.000 0.867 151 T HN 0.267 nan 8.240 nan 0.000 0.454 152 F N 2.920 122.925 119.950 0.092 0.000 2.102 152 F HA -0.112 4.415 4.527 0.000 0.000 0.298 152 F C 2.049 177.891 175.800 0.070 0.000 1.105 152 F CA 1.121 59.180 58.000 0.098 0.000 1.239 152 F CB -0.421 38.682 39.000 0.171 0.000 0.991 152 F HN 0.045 nan 8.300 nan 0.000 0.474 153 N N 0.183 118.902 118.700 0.032 0.000 2.188 153 N HA -0.126 4.614 4.740 0.000 0.000 0.184 153 N C 1.967 177.407 175.510 -0.115 0.000 1.018 153 N CA 1.715 54.729 53.050 -0.060 0.000 0.858 153 N CB -0.538 37.990 38.487 0.069 0.000 0.989 153 N HN 0.268 nan 8.380 nan 0.000 0.426 154 V N 0.837 120.712 119.914 -0.064 0.000 2.500 154 V HA -0.045 4.075 4.120 0.000 0.000 0.243 154 V C 2.036 178.072 176.094 -0.097 0.000 1.039 154 V CA 1.317 63.579 62.300 -0.062 0.000 1.053 154 V CB -0.208 31.602 31.823 -0.021 0.000 0.695 154 V HN 0.257 nan 8.190 nan 0.000 0.463 155 Q N -0.712 119.022 119.800 -0.109 0.000 2.387 155 Q HA -0.004 4.336 4.340 0.000 0.000 0.212 155 Q C 2.212 178.104 176.000 -0.179 0.000 0.925 155 Q CA 1.341 57.073 55.803 -0.118 0.000 0.901 155 Q CB 0.080 28.773 28.738 -0.074 0.000 1.020 155 Q HN 0.549 nan 8.270 nan 0.000 0.545 156 T N 1.373 115.768 114.554 -0.265 0.000 2.978 156 T HA 0.013 4.363 4.350 0.000 0.000 0.262 156 T C 1.596 176.034 174.700 -0.438 0.000 1.063 156 T CA 0.601 62.502 62.100 -0.330 0.000 1.140 156 T CB 0.053 68.740 68.868 -0.300 0.000 0.886 156 T HN 0.114 nan 8.240 nan 0.000 0.470 157 K N 0.687 120.750 120.400 -0.561 0.000 2.209 157 K HA 0.006 4.326 4.320 0.000 0.000 0.204 157 K C 1.826 178.267 176.600 -0.264 0.000 1.048 157 K CA 0.692 56.712 56.287 -0.445 0.000 0.940 157 K CB -0.200 32.077 32.500 -0.371 0.000 0.729 157 K HN 0.163 nan 8.250 nan 0.000 0.451 158 L N 0.421 121.518 121.223 -0.210 0.000 2.141 158 L HA -0.128 4.212 4.340 0.000 0.000 0.209 158 L C 2.134 178.944 176.870 -0.099 0.000 1.094 158 L CA 1.308 56.064 54.840 -0.140 0.000 0.763 158 L CB -0.615 41.368 42.059 -0.127 0.000 0.908 158 L HN -0.075 nan 8.230 nan 0.000 0.437 159 V N -0.743 119.108 119.914 -0.105 0.000 2.358 159 V HA -0.239 3.881 4.120 0.000 0.000 0.246 159 V C 2.387 178.539 176.094 0.097 0.000 1.047 159 V CA 1.412 63.714 62.300 0.003 0.000 1.035 159 V CB -0.329 31.464 31.823 -0.049 0.000 0.658 159 V HN 0.265 nan 8.190 nan 0.000 0.452 160 I N 0.660 121.185 120.570 -0.075 0.000 2.315 160 I HA -0.226 3.944 4.170 0.000 0.000 0.248 160 I C 2.301 178.368 176.117 -0.083 0.000 1.117 160 I CA 1.913 63.132 61.300 -0.134 0.000 1.404 160 I CB -0.329 37.404 38.000 -0.446 0.000 1.071 160 I HN 0.356 nan 8.210 nan 0.000 0.419 161 D N -0.171 120.165 120.400 -0.107 0.000 2.178 161 D HA -0.272 4.368 4.640 0.000 0.000 0.202 161 D C 2.195 178.431 176.300 -0.108 0.000 0.974 161 D CA 1.298 55.236 54.000 -0.103 0.000 0.841 161 D CB -0.115 40.622 40.800 -0.105 0.000 0.953 161 D HN 0.420 nan 8.370 nan 0.000 0.478 162 H N -1.212 117.750 119.070 -0.180 0.000 2.357 162 H HA -0.158 4.398 4.556 0.000 0.000 0.301 162 H C 1.393 176.453 175.328 -0.447 0.000 1.082 162 H CA 1.248 57.102 56.048 -0.322 0.000 1.342 162 H CB -0.203 29.381 29.762 -0.296 0.000 1.389 162 H HN 0.258 nan 8.280 nan 0.000 0.511 163 Y N 1.136 121.255 120.300 -0.301 0.000 2.439 163 Y HA -0.082 4.468 4.550 0.000 0.000 0.292 163 Y C 2.735 178.550 175.900 -0.141 0.000 1.130 163 Y CA 1.098 59.085 58.100 -0.189 0.000 1.254 163 Y CB -0.292 38.198 38.460 0.049 0.000 1.000 163 Y HN 0.393 nan 8.280 nan 0.000 0.554 164 N N 0.229 118.907 118.700 -0.037 0.000 2.270 164 N HA -0.164 4.576 4.740 0.000 0.000 0.181 164 N C 1.548 177.005 175.510 -0.087 0.000 1.016 164 N CA 0.693 53.724 53.050 -0.031 0.000 0.870 164 N CB 0.071 38.528 38.487 -0.050 0.000 0.979 164 N HN 0.294 nan 8.380 nan 0.000 0.431 165 K N -0.009 120.251 120.400 -0.234 0.000 2.074 165 K HA -0.135 4.185 4.320 0.000 0.000 0.209 165 K C 1.254 177.773 176.600 -0.134 0.000 1.048 165 K CA 1.350 57.481 56.287 -0.260 0.000 0.926 165 K CB -0.150 32.072 32.500 -0.463 0.000 0.713 165 K HN 0.174 nan 8.250 nan 0.000 0.444 166 F N 0.896 120.773 119.950 -0.121 0.000 2.802 166 F HA -0.002 4.525 4.527 0.000 0.000 0.300 166 F C 0.424 176.217 175.800 -0.012 0.000 1.168 166 F CA 0.236 58.191 58.000 -0.075 0.000 1.433 166 F CB -0.343 38.597 39.000 -0.101 0.000 1.115 166 F HN 0.138 nan 8.300 nan 0.000 0.582 167 D N 0.054 120.544 120.400 0.150 0.000 3.091 167 D HA -0.202 4.438 4.640 0.000 0.000 0.216 167 D C 0.862 177.236 176.300 0.123 0.000 1.129 167 D CA 0.463 54.523 54.000 0.099 0.000 0.913 167 D CB -0.975 39.868 40.800 0.073 0.000 1.101 167 D HN 0.348 nan 8.370 nan 0.000 0.426 168 K N -0.006 120.517 120.400 0.206 0.000 2.437 168 K HA 0.206 4.526 4.320 0.000 0.000 0.205 168 K C 0.081 176.824 176.600 0.239 0.000 1.026 168 K CA 0.021 56.464 56.287 0.260 0.000 1.153 168 K CB 1.361 34.113 32.500 0.421 0.000 0.863 168 K HN -0.080 nan 8.250 nan 0.000 0.502 169 V N 2.599 122.606 119.914 0.155 0.000 2.398 169 V HA 0.223 4.343 4.120 0.000 0.000 0.286 169 V C -0.335 175.804 176.094 0.075 0.000 1.026 169 V CA -0.865 61.514 62.300 0.132 0.000 0.868 169 V CB 1.434 33.311 31.823 0.090 0.000 0.982 169 V HN 0.051 nan 8.190 nan 0.000 0.443 170 K N 5.934 126.383 120.400 0.081 0.000 2.274 170 K HA 0.630 4.950 4.320 0.000 0.000 0.262 170 K C -0.925 175.701 176.600 0.044 0.000 0.961 170 K CA -0.377 55.909 56.287 -0.002 0.000 0.833 170 K CB 2.567 34.989 32.500 -0.131 0.000 1.102 170 K HN 0.499 nan 8.250 nan 0.000 0.436 171 I N 4.065 124.659 120.570 0.039 0.000 2.354 171 I HA 0.340 4.510 4.170 0.000 0.000 0.292 171 I C -0.201 175.896 176.117 -0.032 0.000 0.989 171 I CA -0.903 60.431 61.300 0.055 0.000 1.188 171 I CB 1.157 39.243 38.000 0.143 0.000 1.342 171 I HN 0.257 nan 8.210 nan 0.000 0.457 172 I N 7.568 128.073 120.570 -0.109 0.000 2.418 172 I HA 0.368 4.538 4.170 0.000 0.000 0.287 172 I C -2.451 173.677 176.117 0.019 0.000 1.008 172 I CA -2.644 58.638 61.300 -0.030 0.000 1.104 172 I CB 1.419 39.425 38.000 0.009 0.000 1.264 172 I HN 0.159 nan 8.210 nan 0.000 0.438 173 P HA 0.161 nan 4.420 nan 0.000 0.271 173 P C 0.302 177.641 177.300 0.065 0.000 1.233 173 P CA 0.014 63.130 63.100 0.028 0.000 0.764 173 P CB 0.925 32.637 31.700 0.020 0.000 0.825 174 A N 3.449 126.300 122.820 0.052 0.000 2.348 174 A HA 0.046 4.366 4.320 0.000 0.000 0.224 174 A C 1.204 178.780 177.584 -0.013 0.000 1.227 174 A CA 0.236 52.296 52.037 0.038 0.000 0.885 174 A CB -0.662 18.353 19.000 0.026 0.000 0.933 174 A HN 0.425 nan 8.150 nan 0.000 0.506 175 N N 1.195 119.891 118.700 -0.007 0.000 3.250 175 N HA 0.180 4.920 4.740 0.000 0.000 0.307 175 N C -0.140 175.365 175.510 -0.007 0.000 1.355 175 N CA 0.135 53.177 53.050 -0.013 0.000 1.192 175 N CB -0.513 37.967 38.487 -0.012 0.000 1.478 175 N HN 0.424 nan 8.380 nan 0.000 0.543 176 R N -0.706 119.789 120.500 -0.008 0.000 2.810 176 R HA 0.215 4.556 4.340 0.000 0.000 0.266 176 R C -1.226 175.069 176.300 -0.008 0.000 1.061 176 R CA -0.918 55.181 56.100 -0.002 0.000 0.943 176 R CB 0.772 31.078 30.300 0.009 0.000 1.237 176 R HN 0.209 nan 8.270 nan 0.000 0.459 177 D N 0.242 120.641 120.400 -0.002 0.000 2.488 177 D HA -0.067 4.573 4.640 0.000 0.000 0.238 177 D C 1.146 177.446 176.300 0.000 0.000 1.138 177 D CA 0.322 54.320 54.000 -0.003 0.000 0.873 177 D CB 1.262 42.065 40.800 0.005 0.000 1.183 177 D HN 0.288 nan 8.370 nan 0.000 0.458 178 V N 4.400 124.307 119.914 -0.012 0.000 2.453 178 V HA -0.254 3.866 4.120 0.000 0.000 0.252 178 V C 1.372 177.489 176.094 0.038 0.000 1.068 178 V CA 2.022 64.314 62.300 -0.015 0.000 1.070 178 V CB -0.470 31.328 31.823 -0.042 0.000 0.664 178 V HN 0.610 nan 8.190 nan 0.000 0.461 179 N N -0.466 118.262 118.700 0.047 0.000 2.333 179 N HA -0.107 4.633 4.740 0.000 0.000 0.178 179 N C 1.750 177.314 175.510 0.089 0.000 1.018 179 N CA 1.272 54.376 53.050 0.091 0.000 0.882 179 N CB 0.023 38.546 38.487 0.060 0.000 0.984 179 N HN 0.618 nan 8.380 nan 0.000 0.434 180 E N 0.716 120.948 120.200 0.054 0.000 2.106 180 E HA -0.056 4.294 4.350 0.000 0.000 0.192 180 E C 1.981 178.612 176.600 0.051 0.000 0.984 180 E CA 0.565 56.990 56.400 0.041 0.000 0.806 180 E CB 0.253 29.969 29.700 0.026 0.000 0.750 180 E HN 0.015 nan 8.360 nan 0.000 0.458 181 V N 0.261 120.215 119.914 0.066 0.000 2.358 181 V HA -0.231 3.890 4.120 0.000 0.000 0.246 181 V C 1.929 178.107 176.094 0.140 0.000 1.047 181 V CA 1.603 63.961 62.300 0.096 0.000 1.035 181 V CB -0.492 31.366 31.823 0.059 0.000 0.658 181 V HN 0.372 nan 8.190 nan 0.000 0.452 182 Y N 1.523 121.836 120.300 0.022 0.000 2.509 182 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 182 Y C 2.264 178.197 175.900 0.054 0.000 1.133 182 Y CA 1.355 59.474 58.100 0.031 0.000 1.283 182 Y CB -0.425 38.034 38.460 -0.002 0.000 1.001 182 Y HN 0.364 nan 8.280 nan 0.000 0.555 183 N N -0.004 118.638 118.700 -0.097 0.000 2.216 183 N HA -0.150 4.590 4.740 0.000 0.000 0.183 183 N C 1.305 176.730 175.510 -0.142 0.000 1.017 183 N CA 1.723 54.683 53.050 -0.149 0.000 0.861 183 N CB -0.126 38.338 38.487 -0.038 0.000 0.986 183 N HN 0.251 nan 8.380 nan 0.000 0.428 184 D N -0.290 120.069 120.400 -0.068 0.000 2.103 184 D HA -0.026 4.614 4.640 0.000 0.000 0.199 184 D C 0.216 176.500 176.300 -0.027 0.000 0.978 184 D CA 0.393 54.375 54.000 -0.030 0.000 0.829 184 D CB -0.408 40.401 40.800 0.015 0.000 0.981 184 D HN -0.005 nan 8.370 nan 0.000 0.464 185 V N 1.368 121.278 119.914 -0.006 0.000 2.763 185 V HA 0.001 4.121 4.120 0.000 0.000 0.306 185 V C 1.403 177.351 176.094 -0.244 0.000 1.059 185 V CA 0.721 63.026 62.300 0.008 0.000 1.138 185 V CB 0.917 32.822 31.823 0.136 0.000 0.940 185 V HN 0.393 nan 8.190 nan 0.000 0.489 186 E N 2.331 122.473 120.200 -0.096 0.000 4.020 186 E HA -0.239 4.111 4.350 0.000 0.000 0.153 186 E C 1.324 177.984 176.600 0.100 0.000 0.972 186 E CA 1.127 57.519 56.400 -0.014 0.000 2.735 186 E CB -1.162 28.339 29.700 -0.332 0.000 1.530 186 E HN 0.755 nan 8.360 nan 0.000 0.620 187 N N 0.973 119.671 118.700 -0.003 0.000 2.166 187 N HA -0.099 4.641 4.740 0.000 0.000 0.186 187 N C 1.773 177.298 175.510 0.025 0.000 1.019 187 N CA 1.526 54.588 53.050 0.019 0.000 0.856 187 N CB -0.316 38.161 38.487 -0.016 0.000 0.993 187 N HN 0.336 nan 8.380 nan 0.000 0.426 188 L N -0.440 120.798 121.223 0.025 0.000 2.044 188 L HA 0.065 4.405 4.340 0.000 0.000 0.205 188 L C 1.752 178.602 176.870 -0.033 0.000 1.075 188 L CA 1.422 56.246 54.840 -0.027 0.000 0.747 188 L CB -0.736 41.312 42.059 -0.019 0.000 0.903 188 L HN -0.043 nan 8.230 nan 0.000 0.435 189 F N 0.236 120.116 119.950 -0.117 0.000 2.186 189 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 189 F C 2.406 178.207 175.800 0.002 0.000 1.090 189 F CA 1.487 59.393 58.000 -0.156 0.000 1.307 189 F CB -0.354 38.148 39.000 -0.829 0.000 1.019 189 F HN 0.044 nan 8.300 nan 0.000 0.489 190 K N -0.150 120.400 120.400 0.249 0.000 2.026 190 K HA -0.158 4.162 4.320 0.000 0.000 0.208 190 K C 2.318 178.954 176.600 0.060 0.000 1.048 190 K CA 1.711 58.140 56.287 0.236 0.000 0.929 190 K CB -0.441 32.192 32.500 0.223 0.000 0.713 190 K HN 0.273 nan 8.250 nan 0.000 0.439 191 S N 0.527 116.226 115.700 -0.001 0.000 2.419 191 S HA -0.091 4.379 4.470 0.000 0.000 0.233 191 S C 1.813 176.325 174.600 -0.147 0.000 1.016 191 S CA 0.881 59.042 58.200 -0.067 0.000 0.974 191 S CB -0.097 63.058 63.200 -0.075 0.000 0.786 191 S HN 0.119 nan 8.310 nan 0.000 0.492 192 M N 0.929 120.399 119.600 -0.216 0.000 2.618 192 M HA 0.226 4.706 4.480 0.000 0.000 0.240 192 M C 1.643 177.573 176.300 -0.618 0.000 1.123 192 M CA 0.866 55.937 55.300 -0.382 0.000 1.060 192 M CB -1.163 31.216 32.600 -0.368 0.000 1.535 192 M HN 0.692 nan 8.290 nan 0.000 0.507 193 G N 0.771 109.339 108.800 -0.387 0.000 2.132 193 G HA2 -0.232 3.728 3.960 0.000 0.000 0.228 193 G HA3 -0.232 3.728 3.960 0.000 0.000 0.228 193 G C -0.195 174.547 174.900 -0.263 0.000 1.000 193 G CA -0.322 44.594 45.100 -0.307 0.000 0.693 193 G HN 0.326 nan 8.290 nan 0.000 0.515 194 F N 0.000 120.085 119.950 0.226 0.000 2.286 194 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 194 F CA 0.000 58.235 58.000 0.392 0.000 1.383 194 F CB 0.000 39.247 39.000 0.412 0.000 1.145 194 F HN 0.000 nan 8.300 nan 0.000 0.574