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 1dyb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA GNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.816 176.300 -0.807 0.000 1.140 1 M CA 0.000 54.788 55.300 -0.854 0.000 0.988 1 M CB 0.000 31.642 32.600 -1.596 0.000 1.302 2 N N 2.852 121.216 118.700 -0.559 0.000 2.697 2 N HA 0.543 5.282 4.740 -0.002 0.000 0.272 2 N C 0.089 175.478 175.510 -0.201 0.000 1.381 2 N CA -0.855 52.054 53.050 -0.235 0.000 0.797 2 N CB 0.418 38.884 38.487 -0.035 0.000 1.523 2 N HN 0.604 nan 8.380 nan 0.000 0.518 3 I N -0.303 120.225 120.570 -0.070 0.000 2.194 3 I HA -0.110 4.059 4.170 -0.002 0.000 0.246 3 I C 1.256 177.221 176.117 -0.253 0.000 1.093 3 I CA 1.477 62.670 61.300 -0.178 0.000 1.355 3 I CB -0.584 37.249 38.000 -0.277 0.000 1.046 3 I HN 0.600 nan 8.210 nan 0.000 0.413 4 F N 0.969 120.822 119.950 -0.160 0.000 2.102 4 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 4 F C 2.537 178.364 175.800 0.046 0.000 1.105 4 F CA 1.968 59.893 58.000 -0.124 0.000 1.239 4 F CB -0.828 38.057 39.000 -0.191 0.000 0.991 4 F HN 0.143 nan 8.300 nan 0.000 0.474 5 E N -0.297 119.966 120.200 0.105 0.000 2.106 5 E HA -0.245 4.104 4.350 -0.002 0.000 0.192 5 E C 2.225 178.786 176.600 -0.065 0.000 0.984 5 E CA 1.200 57.601 56.400 0.000 0.000 0.806 5 E CB -0.268 29.352 29.700 -0.133 0.000 0.750 5 E HN 0.415 nan 8.360 nan 0.000 0.458 6 M N 0.611 120.095 119.600 -0.193 0.000 2.067 6 M HA -0.184 4.295 4.480 -0.002 0.000 0.260 6 M C 2.100 178.352 176.300 -0.080 0.000 1.069 6 M CA 1.541 56.662 55.300 -0.299 0.000 1.117 6 M CB -0.004 32.358 32.600 -0.396 0.000 1.334 6 M HN 0.123 nan 8.290 nan 0.000 0.407 7 L N -0.233 120.969 121.223 -0.035 0.000 2.141 7 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 7 L C 2.595 179.465 176.870 -0.000 0.000 1.094 7 L CA 1.135 55.958 54.840 -0.030 0.000 0.763 7 L CB -0.585 41.377 42.059 -0.163 0.000 0.908 7 L HN 0.337 nan 8.230 nan 0.000 0.437 8 R N 0.743 121.285 120.500 0.069 0.000 2.120 8 R HA -0.131 4.208 4.340 -0.002 0.000 0.234 8 R C 2.005 178.310 176.300 0.008 0.000 1.123 8 R CA 1.508 57.595 56.100 -0.021 0.000 0.975 8 R CB -0.412 29.926 30.300 0.064 0.000 0.866 8 R HN 0.301 nan 8.270 nan 0.000 0.446 9 I N 0.254 120.863 120.570 0.064 0.000 2.286 9 I HA -0.193 3.977 4.170 -0.002 0.000 0.245 9 I C 1.300 177.479 176.117 0.103 0.000 1.104 9 I CA 1.291 62.651 61.300 0.101 0.000 1.397 9 I CB -0.232 37.888 38.000 0.199 0.000 1.072 9 I HN 0.188 nan 8.210 nan 0.000 0.417 10 D N 0.378 120.861 120.400 0.138 0.000 2.183 10 D HA -0.112 4.527 4.640 -0.002 0.000 0.203 10 D C 2.064 178.419 176.300 0.093 0.000 0.969 10 D CA 1.035 55.115 54.000 0.133 0.000 0.842 10 D CB 0.048 40.964 40.800 0.194 0.000 0.957 10 D HN 0.316 nan 8.370 nan 0.000 0.484 11 E N -0.128 120.110 120.200 0.063 0.000 2.340 11 E HA 0.242 4.591 4.350 -0.002 0.000 0.198 11 E C 1.330 177.943 176.600 0.023 0.000 0.961 11 E CA 0.502 56.949 56.400 0.079 0.000 0.905 11 E CB 0.815 30.573 29.700 0.097 0.000 0.884 11 E HN 0.171 nan 8.360 nan 0.000 0.491 12 G N 1.662 110.447 108.800 -0.026 0.000 2.782 12 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.228 12 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.228 12 G C -0.993 173.865 174.900 -0.069 0.000 1.372 12 G CA -0.156 44.911 45.100 -0.055 0.000 0.862 12 G HN 0.169 nan 8.290 nan 0.000 0.547 13 L N 0.035 121.217 121.223 -0.068 0.000 2.409 13 L HA 0.906 5.245 4.340 -0.002 0.000 0.272 13 L C -0.026 176.824 176.870 -0.033 0.000 0.980 13 L CA -0.731 54.084 54.840 -0.043 0.000 0.826 13 L CB 1.639 43.676 42.059 -0.038 0.000 1.268 13 L HN 0.785 nan 8.230 nan 0.000 0.407 14 R N 5.850 126.367 120.500 0.028 0.000 2.538 14 R HA 0.434 4.773 4.340 -0.002 0.000 0.292 14 R C -0.114 176.263 176.300 0.128 0.000 1.008 14 R CA -0.700 55.427 56.100 0.045 0.000 0.896 14 R CB 1.808 32.082 30.300 -0.044 0.000 1.187 14 R HN 0.713 nan 8.270 nan 0.000 0.440 15 L N 1.332 122.606 121.223 0.086 0.000 2.591 15 L HA 0.146 4.485 4.340 -0.002 0.000 0.228 15 L C 0.463 177.389 176.870 0.093 0.000 1.133 15 L CA 0.604 55.492 54.840 0.080 0.000 0.880 15 L CB -0.212 41.876 42.059 0.048 0.000 1.033 15 L HN 0.384 nan 8.230 nan 0.000 0.450 16 K N 0.688 121.166 120.400 0.129 0.000 2.371 16 K HA 0.432 4.751 4.320 -0.002 0.000 0.251 16 K C -0.258 176.459 176.600 0.195 0.000 0.934 16 K CA -0.621 55.742 56.287 0.127 0.000 0.798 16 K CB 1.707 34.265 32.500 0.096 0.000 1.204 16 K HN -0.120 nan 8.250 nan 0.000 0.427 17 I N 5.133 125.785 120.570 0.137 0.000 2.919 17 I HA -0.055 4.114 4.170 -0.002 0.000 0.303 17 I C -0.126 176.131 176.117 0.233 0.000 1.221 17 I CA 0.605 61.984 61.300 0.132 0.000 1.444 17 I CB -0.285 37.755 38.000 0.068 0.000 1.331 17 I HN 0.665 nan 8.210 nan 0.000 0.572 18 Y N 4.063 124.467 120.300 0.173 0.000 2.677 18 Y HA 0.658 5.207 4.550 -0.002 0.000 0.334 18 Y C -1.206 174.763 175.900 0.115 0.000 1.154 18 Y CA -1.603 56.576 58.100 0.132 0.000 1.070 18 Y CB 0.982 39.486 38.460 0.073 0.000 1.294 18 Y HN 0.269 nan 8.280 nan 0.000 0.475 19 K N 1.972 122.487 120.400 0.190 0.000 2.159 19 K HA 0.247 4.566 4.320 -0.002 0.000 0.266 19 K C -0.992 175.713 176.600 0.175 0.000 0.975 19 K CA -0.864 55.407 56.287 -0.025 0.000 0.865 19 K CB 1.259 33.671 32.500 -0.147 0.000 1.087 19 K HN 0.833 nan 8.250 nan 0.000 0.446 20 D N 0.383 120.802 120.400 0.032 0.000 2.414 20 D HA -0.085 4.554 4.640 -0.002 0.000 0.259 20 D C 1.233 177.564 176.300 0.051 0.000 1.269 20 D CA -0.182 53.906 54.000 0.148 0.000 1.028 20 D CB 0.141 41.009 40.800 0.113 0.000 1.093 20 D HN 0.564 nan 8.370 nan 0.000 0.545 21 T N -2.901 111.689 114.554 0.059 0.000 2.881 21 T HA -0.159 4.190 4.350 -0.002 0.000 0.270 21 T C 1.032 175.687 174.700 -0.075 0.000 1.068 21 T CA 0.988 63.092 62.100 0.006 0.000 1.131 21 T CB -0.308 68.578 68.868 0.030 0.000 0.871 21 T HN 0.443 nan 8.240 nan 0.000 0.479 22 E N 0.862 120.969 120.200 -0.154 0.000 2.479 22 E HA 0.270 4.619 4.350 -0.002 0.000 0.193 22 E C 1.577 177.797 176.600 -0.633 0.000 1.049 22 E CA 0.523 56.708 56.400 -0.359 0.000 0.870 22 E CB 0.189 29.638 29.700 -0.418 0.000 0.944 22 E HN 0.753 nan 8.360 nan 0.000 0.492 23 G N 1.181 109.712 108.800 -0.448 0.000 2.157 23 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.239 23 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.239 23 G C -0.168 174.471 174.900 -0.436 0.000 0.982 23 G CA 0.021 44.872 45.100 -0.416 0.000 0.650 23 G HN 0.202 nan 8.290 nan 0.000 0.527 24 Y N -0.627 119.561 120.300 -0.187 0.000 2.335 24 Y HA 0.662 5.211 4.550 -0.002 0.000 0.323 24 Y C 0.660 176.387 175.900 -0.288 0.000 1.224 24 Y CA -1.769 56.191 58.100 -0.233 0.000 1.241 24 Y CB 0.482 38.871 38.460 -0.117 0.000 1.235 24 Y HN 0.103 nan 8.280 nan 0.000 0.492 25 Y N 1.251 121.603 120.300 0.087 0.000 2.569 25 Y HA 0.273 4.822 4.550 -0.002 0.000 0.332 25 Y C 0.397 176.207 175.900 -0.150 0.000 1.120 25 Y CA -0.014 58.053 58.100 -0.055 0.000 1.416 25 Y CB 0.081 38.526 38.460 -0.024 0.000 1.210 25 Y HN 0.565 nan 8.280 nan 0.000 0.528 26 T N 4.685 119.130 114.554 -0.182 0.000 2.883 26 T HA 0.721 5.070 4.350 -0.002 0.000 0.296 26 T C -1.139 173.317 174.700 -0.407 0.000 1.117 26 T CA -0.728 61.152 62.100 -0.368 0.000 1.006 26 T CB 2.131 70.614 68.868 -0.642 0.000 1.191 26 T HN 0.496 nan 8.240 nan 0.000 0.508 27 I N -0.525 119.968 120.570 -0.128 0.000 3.093 27 I HA 0.560 4.729 4.170 -0.002 0.000 0.308 27 I C 0.763 177.015 176.117 0.224 0.000 1.303 27 I CA 0.187 61.541 61.300 0.091 0.000 0.975 27 I CB 1.646 39.710 38.000 0.106 0.000 1.286 27 I HN 0.885 nan 8.210 nan 0.000 0.459 28 G N 4.259 113.200 108.800 0.235 0.000 2.629 28 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.313 28 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.313 28 G C 0.008 175.000 174.900 0.153 0.000 1.217 28 G CA 0.594 45.794 45.100 0.167 0.000 0.994 28 G HN 0.693 nan 8.290 nan 0.000 0.549 29 I N 2.641 123.252 120.570 0.068 0.000 2.325 29 I HA 0.483 4.652 4.170 -0.002 0.000 0.285 29 I C 1.387 177.592 176.117 0.146 0.000 1.128 29 I CA 0.835 62.088 61.300 -0.079 0.000 1.261 29 I CB 0.300 37.922 38.000 -0.629 0.000 1.529 29 I HN 1.671 nan 8.210 nan 0.000 0.557 30 G N 2.648 111.605 108.800 0.263 0.000 2.198 30 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.260 30 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.260 30 G C 0.202 175.223 174.900 0.201 0.000 1.025 30 G CA 0.031 45.326 45.100 0.325 0.000 0.769 30 G HN 0.723 nan 8.290 nan 0.000 0.507 31 H N -0.230 118.898 119.070 0.097 0.000 3.067 31 H HA 0.507 5.062 4.556 -0.002 0.000 0.265 31 H C 0.737 176.045 175.328 -0.033 0.000 1.234 31 H CA -0.824 55.233 56.048 0.016 0.000 1.452 31 H CB 0.230 30.026 29.762 0.056 0.000 1.527 31 H HN 0.348 nan 8.280 nan 0.000 0.486 32 L N 5.532 126.501 121.223 -0.424 0.000 2.513 32 L HA 0.013 4.352 4.340 -0.002 0.000 0.272 32 L C -0.103 176.535 176.870 -0.386 0.000 1.187 32 L CA 0.626 55.273 54.840 -0.322 0.000 0.895 32 L CB 0.176 42.076 42.059 -0.265 0.000 1.147 32 L HN 0.859 nan 8.230 nan 0.000 0.483 33 L N 3.087 124.207 121.223 -0.172 0.000 2.286 33 L HA 0.261 4.600 4.340 -0.002 0.000 0.203 33 L C 0.713 177.537 176.870 -0.076 0.000 1.068 33 L CA 0.581 55.366 54.840 -0.092 0.000 0.811 33 L CB 0.102 42.170 42.059 0.013 0.000 0.989 33 L HN 0.777 nan 8.230 nan 0.000 0.467 34 T N -1.605 112.918 114.554 -0.052 0.000 2.977 34 T HA 0.199 4.548 4.350 -0.002 0.000 0.345 34 T C -0.375 174.261 174.700 -0.108 0.000 1.562 34 T CA -0.618 61.445 62.100 -0.061 0.000 1.090 34 T CB 1.528 70.403 68.868 0.012 0.000 1.383 34 T HN -0.020 nan 8.240 nan 0.000 0.484 35 K N 1.235 121.488 120.400 -0.244 0.000 2.404 35 K HA 0.187 4.506 4.320 -0.002 0.000 0.194 35 K C 0.992 177.574 176.600 -0.031 0.000 1.023 35 K CA -0.082 55.943 56.287 -0.437 0.000 1.094 35 K CB 0.375 32.493 32.500 -0.637 0.000 0.841 35 K HN 0.514 nan 8.250 nan 0.000 0.523 36 S N 1.539 117.264 115.700 0.042 0.000 2.585 36 S HA 0.142 4.611 4.470 -0.002 0.000 0.273 36 S C -1.900 172.824 174.600 0.206 0.000 1.339 36 S CA -1.233 57.027 58.200 0.101 0.000 1.028 36 S CB 0.819 64.058 63.200 0.065 0.000 0.906 36 S HN -0.120 nan 8.310 nan 0.000 0.528 37 P HA 0.129 nan 4.420 nan 0.000 0.245 37 P C -0.011 177.453 177.300 0.275 0.000 1.212 37 P CA 0.283 63.506 63.100 0.206 0.000 0.774 37 P CB -0.011 31.761 31.700 0.121 0.000 0.999 38 S N -0.123 115.697 115.700 0.199 0.000 2.525 38 S HA 0.259 4.728 4.470 -0.002 0.000 0.290 38 S C 0.885 175.438 174.600 -0.078 0.000 1.152 38 S CA -0.704 57.558 58.200 0.104 0.000 1.072 38 S CB 0.655 63.876 63.200 0.035 0.000 1.027 38 S HN -0.122 nan 8.310 nan 0.000 0.500 39 L N 4.902 126.001 121.223 -0.207 0.000 2.217 39 L HA 0.116 4.455 4.340 -0.002 0.000 0.211 39 L C 1.801 178.474 176.870 -0.328 0.000 1.107 39 L CA 1.678 56.200 54.840 -0.530 0.000 0.783 39 L CB -0.631 41.270 42.059 -0.262 0.000 0.919 39 L HN 0.698 nan 8.230 nan 0.000 0.442 40 N N -0.176 118.425 118.700 -0.166 0.000 2.250 40 N HA -0.019 4.720 4.740 -0.002 0.000 0.181 40 N C 1.807 177.256 175.510 -0.101 0.000 1.017 40 N CA 1.196 54.180 53.050 -0.110 0.000 0.866 40 N CB -0.128 38.324 38.487 -0.058 0.000 0.985 40 N HN 0.455 nan 8.380 nan 0.000 0.429 41 A N 1.030 123.796 122.820 -0.089 0.000 2.019 41 A HA 0.035 4.354 4.320 -0.002 0.000 0.219 41 A C 2.291 179.824 177.584 -0.085 0.000 1.164 41 A CA 1.715 53.716 52.037 -0.060 0.000 0.644 41 A CB -0.424 18.564 19.000 -0.021 0.000 0.805 41 A HN 0.315 nan 8.150 nan 0.000 0.449 42 A N -0.320 122.393 122.820 -0.178 0.000 1.930 42 A HA -0.021 4.298 4.320 -0.002 0.000 0.215 42 A C 2.054 179.555 177.584 -0.137 0.000 1.176 42 A CA 1.499 53.420 52.037 -0.194 0.000 0.632 42 A CB -0.280 18.440 19.000 -0.467 0.000 0.819 42 A HN 0.486 nan 8.150 nan 0.000 0.445 43 K N 0.047 120.355 120.400 -0.153 0.000 2.217 43 K HA -0.077 4.243 4.320 -0.002 0.000 0.202 43 K C 2.344 178.912 176.600 -0.053 0.000 1.051 43 K CA 1.265 57.496 56.287 -0.093 0.000 0.952 43 K CB -0.073 32.372 32.500 -0.092 0.000 0.736 43 K HN 0.540 nan 8.250 nan 0.000 0.453 44 S N 0.860 116.529 115.700 -0.052 0.000 2.377 44 S HA -0.091 4.378 4.470 -0.002 0.000 0.223 44 S C 1.823 176.412 174.600 -0.018 0.000 1.030 44 S CA 0.738 58.919 58.200 -0.030 0.000 0.970 44 S CB -0.035 63.148 63.200 -0.028 0.000 0.830 44 S HN 0.116 nan 8.310 nan 0.000 0.473 45 E N 1.243 121.433 120.200 -0.018 0.000 2.058 45 E HA -0.116 4.233 4.350 -0.002 0.000 0.194 45 E C 2.084 178.696 176.600 0.020 0.000 0.997 45 E CA 1.182 57.583 56.400 0.002 0.000 0.801 45 E CB -0.788 28.912 29.700 -0.001 0.000 0.746 45 E HN 0.538 nan 8.360 nan 0.000 0.450 46 L N 1.724 122.954 121.223 0.012 0.000 2.012 46 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 46 L C 1.599 178.477 176.870 0.012 0.000 1.073 46 L CA 1.991 56.846 54.840 0.024 0.000 0.748 46 L CB -0.452 41.614 42.059 0.012 0.000 0.891 46 L HN -0.064 nan 8.230 nan 0.000 0.431 47 D N -0.511 119.889 120.400 0.001 0.000 2.144 47 D HA -0.200 4.439 4.640 -0.002 0.000 0.200 47 D C 2.129 178.430 176.300 0.001 0.000 0.978 47 D CA 1.199 55.198 54.000 -0.001 0.000 0.833 47 D CB -0.038 40.758 40.800 -0.006 0.000 0.961 47 D HN 0.422 nan 8.370 nan 0.000 0.470 48 K N 0.676 121.079 120.400 0.004 0.000 2.057 48 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 48 K C 1.973 178.579 176.600 0.010 0.000 1.049 48 K CA 1.308 57.599 56.287 0.006 0.000 0.931 48 K CB -0.015 32.490 32.500 0.008 0.000 0.714 48 K HN 0.011 nan 8.250 nan 0.000 0.440 49 A N 0.977 123.808 122.820 0.018 0.000 1.933 49 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 49 A C 1.960 179.534 177.584 -0.016 0.000 1.175 49 A CA 1.234 53.277 52.037 0.010 0.000 0.628 49 A CB -0.310 18.710 19.000 0.034 0.000 0.814 49 A HN 0.295 nan 8.150 nan 0.000 0.444 50 I N -1.786 118.777 120.570 -0.012 0.000 2.585 50 I HA 0.128 4.297 4.170 -0.002 0.000 0.254 50 I C 1.854 177.967 176.117 -0.007 0.000 1.129 50 I CA 1.424 62.716 61.300 -0.014 0.000 1.455 50 I CB -1.375 36.619 38.000 -0.009 0.000 1.111 50 I HN 0.542 nan 8.210 nan 0.000 0.433 51 G N 2.457 111.255 108.800 -0.004 0.000 2.130 51 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.216 51 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.216 51 G C 0.394 175.293 174.900 -0.002 0.000 0.999 51 G CA 0.382 45.481 45.100 -0.002 0.000 0.686 51 G HN 0.584 nan 8.290 nan 0.000 0.515 52 R N -1.756 118.743 120.500 -0.002 0.000 2.766 52 R HA 0.574 4.913 4.340 -0.002 0.000 0.270 52 R C -1.296 175.002 176.300 -0.002 0.000 1.035 52 R CA -1.000 55.099 56.100 -0.002 0.000 0.911 52 R CB 0.291 30.590 30.300 -0.001 0.000 1.243 52 R HN -0.003 nan 8.270 nan 0.000 0.460 53 N N -0.093 118.605 118.700 -0.002 0.000 2.408 53 N HA 0.234 4.973 4.740 -0.002 0.000 0.257 53 N C -0.375 175.133 175.510 -0.002 0.000 1.064 53 N CA -0.266 52.782 53.050 -0.003 0.000 0.952 53 N CB 0.984 39.469 38.487 -0.004 0.000 1.093 53 N HN 0.530 nan 8.380 nan 0.000 0.490 54 C N 1.287 120.585 119.300 -0.002 0.000 2.935 54 C HA 0.283 4.742 4.460 -0.002 0.000 0.308 54 C C 0.815 175.806 174.990 0.001 0.000 1.263 54 C CA -0.393 58.626 59.018 0.001 0.000 1.738 54 C CB -1.310 26.433 27.740 0.004 0.000 2.237 54 C HN 0.910 nan 8.230 nan 0.000 0.600 55 N N 0.615 119.312 118.700 -0.005 0.000 2.705 55 N HA -0.139 4.600 4.740 -0.002 0.000 0.255 55 N C 0.828 176.336 175.510 -0.004 0.000 1.008 55 N CA 1.278 54.323 53.050 -0.008 0.000 0.742 55 N CB -1.239 37.245 38.487 -0.004 0.000 0.906 55 N HN 0.904 nan 8.380 nan 0.000 0.541 56 G N -2.227 106.569 108.800 -0.007 0.000 2.175 56 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.265 56 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.265 56 G C 0.033 174.948 174.900 0.026 0.000 0.979 56 G CA 0.635 45.736 45.100 0.002 0.000 0.663 56 G HN 0.853 nan 8.290 nan 0.000 0.533 57 V N 1.481 121.409 119.914 0.023 0.000 2.735 57 V HA 0.811 4.930 4.120 -0.002 0.000 0.310 57 V C 0.408 176.519 176.094 0.028 0.000 1.061 57 V CA -0.380 61.940 62.300 0.032 0.000 0.913 57 V CB 1.957 33.796 31.823 0.026 0.000 1.005 57 V HN 0.716 nan 8.190 nan 0.000 0.428 58 I N 0.553 121.144 120.570 0.035 0.000 3.074 58 I HA 0.846 5.015 4.170 -0.002 0.000 0.310 58 I C 0.108 176.242 176.117 0.028 0.000 1.153 58 I CA -0.676 60.641 61.300 0.029 0.000 0.993 58 I CB 2.506 40.525 38.000 0.031 0.000 1.237 58 I HN 0.650 nan 8.210 nan 0.000 0.443 59 T N -0.957 113.611 114.554 0.022 0.000 2.874 59 T HA 0.301 4.650 4.350 -0.002 0.000 0.281 59 T C 0.769 175.484 174.700 0.024 0.000 0.994 59 T CA -0.457 61.655 62.100 0.020 0.000 1.015 59 T CB 1.792 70.668 68.868 0.014 0.000 1.028 59 T HN 0.903 nan 8.240 nan 0.000 0.523 60 K N 0.224 120.637 120.400 0.022 0.000 2.063 60 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 60 K C 1.508 178.127 176.600 0.030 0.000 1.048 60 K CA 1.970 58.272 56.287 0.025 0.000 0.928 60 K CB -0.395 32.116 32.500 0.018 0.000 0.713 60 K HN 0.647 nan 8.250 nan 0.000 0.442 61 D N 0.645 121.058 120.400 0.022 0.000 2.123 61 D HA -0.159 4.480 4.640 -0.002 0.000 0.196 61 D C 1.688 178.004 176.300 0.027 0.000 0.992 61 D CA 1.343 55.355 54.000 0.020 0.000 0.833 61 D CB -0.030 40.776 40.800 0.010 0.000 0.954 61 D HN 0.349 nan 8.370 nan 0.000 0.455 62 E N -0.005 120.208 120.200 0.023 0.000 2.106 62 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 62 E C 2.060 178.677 176.600 0.029 0.000 0.984 62 E CA 0.890 57.301 56.400 0.018 0.000 0.806 62 E CB -0.046 29.660 29.700 0.011 0.000 0.750 62 E HN 0.228 nan 8.360 nan 0.000 0.458 63 A N 1.194 124.041 122.820 0.044 0.000 1.933 63 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 63 A C 1.875 179.531 177.584 0.120 0.000 1.175 63 A CA 1.437 53.513 52.037 0.065 0.000 0.628 63 A CB -0.316 18.719 19.000 0.057 0.000 0.814 63 A HN 0.155 nan 8.150 nan 0.000 0.444 64 E N -0.620 119.652 120.200 0.120 0.000 2.107 64 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 64 E C 2.048 178.750 176.600 0.169 0.000 0.982 64 E CA 1.265 57.775 56.400 0.184 0.000 0.809 64 E CB -0.079 29.686 29.700 0.108 0.000 0.756 64 E HN 0.652 nan 8.360 nan 0.000 0.459 65 K N 1.115 121.570 120.400 0.091 0.000 2.026 65 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 65 K C 2.019 178.669 176.600 0.083 0.000 1.048 65 K CA 1.026 57.350 56.287 0.063 0.000 0.929 65 K CB -0.078 32.437 32.500 0.026 0.000 0.713 65 K HN 0.042 nan 8.250 nan 0.000 0.439 66 L N 0.065 121.325 121.223 0.061 0.000 2.042 66 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 66 L C 2.440 179.447 176.870 0.228 0.000 1.076 66 L CA 1.010 55.860 54.840 0.017 0.000 0.749 66 L CB -0.575 41.377 42.059 -0.178 0.000 0.893 66 L HN 0.233 nan 8.230 nan 0.000 0.432 67 F N 1.680 121.716 119.950 0.143 0.000 2.102 67 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 67 F C 2.426 178.421 175.800 0.326 0.000 1.105 67 F CA 1.384 59.549 58.000 0.274 0.000 1.239 67 F CB -0.672 38.482 39.000 0.256 0.000 0.991 67 F HN 0.109 nan 8.300 nan 0.000 0.474 68 N N 0.717 119.578 118.700 0.269 0.000 2.060 68 N HA -0.242 4.497 4.740 -0.002 0.000 0.195 68 N C 1.836 177.444 175.510 0.164 0.000 1.028 68 N CA 1.897 55.058 53.050 0.184 0.000 0.861 68 N CB -0.698 37.832 38.487 0.071 0.000 1.029 68 N HN 0.521 nan 8.380 nan 0.000 0.428 69 Q N 0.181 120.071 119.800 0.149 0.000 2.084 69 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 69 Q C 1.192 177.276 176.000 0.141 0.000 0.978 69 Q CA 1.245 57.118 55.803 0.117 0.000 0.844 69 Q CB -0.049 28.739 28.738 0.084 0.000 0.898 69 Q HN 0.370 nan 8.270 nan 0.000 0.426 70 D N -0.099 120.437 120.400 0.227 0.000 2.117 70 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 70 D C 1.992 178.462 176.300 0.282 0.000 0.982 70 D CA 0.870 55.026 54.000 0.260 0.000 0.828 70 D CB -0.140 40.882 40.800 0.370 0.000 0.967 70 D HN 0.047 nan 8.370 nan 0.000 0.464 71 V N 0.987 121.046 119.914 0.243 0.000 2.307 71 V HA -0.233 3.886 4.120 -0.002 0.000 0.245 71 V C 2.139 178.235 176.094 0.005 0.000 1.045 71 V CA 1.881 64.197 62.300 0.026 0.000 1.024 71 V CB -0.502 31.039 31.823 -0.470 0.000 0.651 71 V HN 0.094 nan 8.190 nan 0.000 0.449 72 D N 0.340 120.760 120.400 0.035 0.000 2.104 72 D HA -0.181 4.458 4.640 -0.002 0.000 0.194 72 D C 2.125 178.436 176.300 0.018 0.000 0.994 72 D CA 1.678 55.694 54.000 0.027 0.000 0.830 72 D CB -0.207 40.623 40.800 0.049 0.000 0.959 72 D HN 0.356 nan 8.370 nan 0.000 0.452 73 A N 0.428 123.271 122.820 0.039 0.000 1.908 73 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 73 A C 2.373 179.960 177.584 0.006 0.000 1.181 73 A CA 2.455 54.505 52.037 0.022 0.000 0.627 73 A CB -1.164 17.856 19.000 0.033 0.000 0.818 73 A HN 0.354 nan 8.150 nan 0.000 0.445 74 A N -0.639 122.200 122.820 0.032 0.000 1.858 74 A HA -0.012 4.307 4.320 -0.002 0.000 0.216 74 A C 2.256 179.821 177.584 -0.032 0.000 1.190 74 A CA 1.850 53.904 52.037 0.028 0.000 0.617 74 A CB -1.066 18.005 19.000 0.119 0.000 0.827 74 A HN 0.414 nan 8.150 nan 0.000 0.443 75 V N 0.088 119.971 119.914 -0.053 0.000 2.287 75 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 75 V C 2.676 178.678 176.094 -0.154 0.000 1.053 75 V CA 2.368 64.588 62.300 -0.133 0.000 1.027 75 V CB -0.854 30.908 31.823 -0.101 0.000 0.646 75 V HN 0.525 nan 8.190 nan 0.000 0.447 76 R N 0.011 120.459 120.500 -0.087 0.000 2.091 76 R HA -0.125 4.214 4.340 -0.002 0.000 0.238 76 R C 2.480 178.734 176.300 -0.077 0.000 1.136 76 R CA 1.504 57.559 56.100 -0.074 0.000 0.959 76 R CB -0.894 29.382 30.300 -0.040 0.000 0.856 76 R HN 0.606 nan 8.270 nan 0.000 0.437 77 G N 1.123 109.885 108.800 -0.064 0.000 2.440 77 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 77 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 77 G C 1.446 176.301 174.900 -0.075 0.000 1.154 77 G CA 0.621 45.687 45.100 -0.056 0.000 0.767 77 G HN 0.174 nan 8.290 nan 0.000 0.552 78 I N 0.308 120.808 120.570 -0.116 0.000 2.179 78 I HA -0.121 4.048 4.170 -0.002 0.000 0.242 78 I C 2.612 178.634 176.117 -0.158 0.000 1.088 78 I CA 0.765 61.977 61.300 -0.147 0.000 1.357 78 I CB -0.126 37.715 38.000 -0.264 0.000 1.051 78 I HN 0.116 nan 8.210 nan 0.000 0.409 79 L N -0.126 120.976 121.223 -0.201 0.000 2.275 79 L HA -0.138 4.201 4.340 -0.002 0.000 0.215 79 L C 2.408 179.232 176.870 -0.077 0.000 1.119 79 L CA 0.964 55.712 54.840 -0.153 0.000 0.790 79 L CB -0.415 41.550 42.059 -0.157 0.000 0.919 79 L HN 0.189 nan 8.230 nan 0.000 0.443 80 R N -0.633 119.827 120.500 -0.066 0.000 2.312 80 R HA 0.069 4.408 4.340 -0.002 0.000 0.205 80 R C 0.552 176.835 176.300 -0.029 0.000 0.904 80 R CA -0.126 55.950 56.100 -0.040 0.000 1.052 80 R CB 0.244 30.522 30.300 -0.037 0.000 1.014 80 R HN 0.222 nan 8.270 nan 0.000 0.503 81 N N 0.236 118.917 118.700 -0.032 0.000 2.426 81 N HA 0.093 4.832 4.740 -0.002 0.000 0.275 81 N C 0.298 175.804 175.510 -0.008 0.000 1.019 81 N CA 0.114 53.153 53.050 -0.019 0.000 0.941 81 N CB 1.881 40.356 38.487 -0.021 0.000 1.123 81 N HN -0.001 nan 8.380 nan 0.000 0.486 82 A N 4.010 126.828 122.820 -0.003 0.000 2.067 82 A HA -0.097 4.222 4.320 -0.002 0.000 0.219 82 A C 1.910 179.500 177.584 0.009 0.000 1.158 82 A CA 1.339 53.378 52.037 0.003 0.000 0.661 82 A CB 0.014 19.016 19.000 0.003 0.000 0.801 82 A HN 0.728 nan 8.150 nan 0.000 0.452 83 K N -0.727 119.679 120.400 0.010 0.000 2.166 83 K HA 0.270 4.589 4.320 -0.002 0.000 0.201 83 K C 1.683 178.297 176.600 0.024 0.000 1.052 83 K CA 0.595 56.891 56.287 0.016 0.000 0.969 83 K CB -0.121 32.388 32.500 0.016 0.000 0.761 83 K HN 0.456 nan 8.250 nan 0.000 0.459 84 L N 0.460 121.696 121.223 0.022 0.000 2.102 84 L HA -0.007 4.332 4.340 -0.002 0.000 0.202 84 L C 2.378 179.286 176.870 0.064 0.000 1.076 84 L CA 0.890 55.752 54.840 0.038 0.000 0.761 84 L CB -0.372 41.696 42.059 0.016 0.000 0.921 84 L HN 0.087 nan 8.230 nan 0.000 0.444 85 K N 0.597 121.018 120.400 0.035 0.000 2.034 85 K HA -0.205 4.115 4.320 -0.002 0.000 0.214 85 K C -0.494 176.166 176.600 0.100 0.000 1.051 85 K CA 2.010 58.328 56.287 0.053 0.000 0.931 85 K CB -0.920 31.589 32.500 0.015 0.000 0.715 85 K HN 0.185 nan 8.250 nan 0.000 0.446 86 P HA -0.124 nan 4.420 nan 0.000 0.216 86 P C 1.551 178.900 177.300 0.082 0.000 1.150 86 P CA 1.047 64.186 63.100 0.065 0.000 0.837 86 P CB -0.048 31.674 31.700 0.038 0.000 0.786 87 V N -1.084 118.885 119.914 0.091 0.000 2.307 87 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 87 V C 2.510 178.688 176.094 0.140 0.000 1.045 87 V CA 1.710 64.068 62.300 0.096 0.000 1.024 87 V CB -1.558 30.314 31.823 0.080 0.000 0.651 87 V HN -0.019 nan 8.190 nan 0.000 0.449 88 Y N 1.497 121.822 120.300 0.042 0.000 2.128 88 Y HA -0.283 4.266 4.550 -0.003 0.000 0.284 88 Y C 2.421 178.347 175.900 0.043 0.000 1.154 88 Y CA 2.158 60.286 58.100 0.046 0.000 1.149 88 Y CB -0.267 38.212 38.460 0.030 0.000 0.976 88 Y HN 0.321 nan 8.280 nan 0.000 0.505 89 D N -0.854 119.671 120.400 0.209 0.000 2.178 89 D HA -0.162 4.477 4.640 -0.002 0.000 0.201 89 D C 2.335 178.661 176.300 0.043 0.000 0.980 89 D CA 1.601 55.672 54.000 0.118 0.000 0.842 89 D CB -0.486 40.382 40.800 0.113 0.000 0.948 89 D HN 0.485 nan 8.370 nan 0.000 0.472 90 S N -0.499 115.229 115.700 0.047 0.000 2.522 90 S HA 0.012 4.481 4.470 -0.002 0.000 0.227 90 S C 1.004 175.632 174.600 0.047 0.000 0.986 90 S CA -0.091 58.135 58.200 0.043 0.000 0.929 90 S CB -0.166 63.062 63.200 0.046 0.000 0.769 90 S HN 0.094 nan 8.310 nan 0.000 0.529 91 L N 2.406 123.626 121.223 -0.004 0.000 2.399 91 L HA 0.427 4.766 4.340 -0.002 0.000 0.265 91 L C 0.215 177.030 176.870 -0.092 0.000 1.089 91 L CA -0.961 53.868 54.840 -0.018 0.000 0.802 91 L CB 0.775 42.790 42.059 -0.073 0.000 1.180 91 L HN 0.329 nan 8.230 nan 0.000 0.454 92 D N 0.511 120.861 120.400 -0.083 0.000 2.377 92 D HA 0.242 4.881 4.640 -0.002 0.000 0.245 92 D C 0.910 177.101 176.300 -0.182 0.000 1.196 92 D CA -0.080 53.849 54.000 -0.117 0.000 0.962 92 D CB 0.985 41.715 40.800 -0.117 0.000 1.127 92 D HN 0.547 nan 8.370 nan 0.000 0.471 93 A N 0.500 123.227 122.820 -0.154 0.000 1.940 93 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 93 A C 2.115 179.568 177.584 -0.218 0.000 1.176 93 A CA 1.684 53.632 52.037 -0.149 0.000 0.631 93 A CB -1.048 17.915 19.000 -0.061 0.000 0.814 93 A HN 0.448 nan 8.150 nan 0.000 0.446 94 V N -0.000 119.715 119.914 -0.331 0.000 2.270 94 V HA -0.249 3.870 4.120 -0.002 0.000 0.245 94 V C 2.564 178.323 176.094 -0.558 0.000 1.043 94 V CA 2.098 64.030 62.300 -0.612 0.000 1.014 94 V CB -0.888 30.445 31.823 -0.816 0.000 0.645 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.076 120.173 120.500 -0.419 0.000 2.127 95 R HA -0.166 4.173 4.340 -0.002 0.000 0.238 95 R C 2.501 178.670 176.300 -0.218 0.000 1.134 95 R CA 1.462 57.381 56.100 -0.301 0.000 0.975 95 R CB -0.422 29.782 30.300 -0.160 0.000 0.865 95 R HN 0.487 nan 8.270 nan 0.000 0.447 96 R N 0.043 120.391 120.500 -0.254 0.000 2.091 96 R HA -0.124 4.215 4.340 -0.002 0.000 0.238 96 R C 2.439 178.668 176.300 -0.118 0.000 1.136 96 R CA 1.644 57.574 56.100 -0.282 0.000 0.959 96 R CB -0.421 29.559 30.300 -0.533 0.000 0.856 96 R HN 0.269 nan 8.270 nan 0.000 0.437 97 C N -0.098 119.100 119.300 -0.171 0.000 2.422 97 C HA -0.062 4.397 4.460 -0.002 0.000 0.279 97 C C 2.873 177.764 174.990 -0.164 0.000 1.305 97 C CA 0.648 59.600 59.018 -0.109 0.000 1.757 97 C CB -0.972 26.747 27.740 -0.035 0.000 1.962 97 C HN 0.588 nan 8.230 nan 0.000 0.499 98 A N 0.085 122.695 122.820 -0.350 0.000 1.898 98 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 98 A C 2.033 179.437 177.584 -0.300 0.000 1.181 98 A CA 1.528 53.231 52.037 -0.556 0.000 0.620 98 A CB -0.575 17.590 19.000 -1.391 0.000 0.819 98 A HN 0.486 nan 8.150 nan 0.000 0.442 99 L N -0.136 121.063 121.223 -0.039 0.000 2.093 99 L HA -0.016 4.323 4.340 -0.002 0.000 0.208 99 L C 2.166 179.101 176.870 0.108 0.000 1.085 99 L CA 1.464 56.427 54.840 0.205 0.000 0.755 99 L CB -0.332 41.911 42.059 0.308 0.000 0.904 99 L HN 0.429 nan 8.230 nan 0.000 0.435 100 I N -0.453 120.172 120.570 0.091 0.000 2.315 100 I HA -0.276 3.893 4.170 -0.002 0.000 0.248 100 I C 2.334 178.486 176.117 0.059 0.000 1.117 100 I CA 1.166 62.509 61.300 0.073 0.000 1.404 100 I CB -0.578 37.449 38.000 0.044 0.000 1.071 100 I HN 0.433 nan 8.210 nan 0.000 0.419 101 N N 1.556 120.265 118.700 0.015 0.000 2.069 101 N HA -0.202 4.537 4.740 -0.002 0.000 0.191 101 N C 1.976 177.555 175.510 0.116 0.000 1.031 101 N CA 1.773 54.849 53.050 0.044 0.000 0.852 101 N CB -0.093 38.409 38.487 0.025 0.000 1.018 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N 0.046 119.664 119.600 0.030 0.000 2.108 102 M HA -0.143 4.336 4.480 -0.002 0.000 0.261 102 M C 2.257 178.517 176.300 -0.066 0.000 1.066 102 M CA 1.184 56.420 55.300 -0.107 0.000 1.107 102 M CB -0.236 32.180 32.600 -0.307 0.000 1.356 102 M HN -0.044 nan 8.290 nan 0.000 0.406 103 V N -0.234 119.680 119.914 0.001 0.000 2.427 103 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 103 V C 2.099 178.241 176.094 0.081 0.000 1.051 103 V CA 1.741 64.048 62.300 0.012 0.000 1.048 103 V CB -0.737 31.095 31.823 0.015 0.000 0.666 103 V HN 0.371 nan 8.190 nan 0.000 0.456 104 F N 0.548 120.495 119.950 -0.005 0.000 2.134 104 F HA -0.229 4.296 4.527 -0.002 0.000 0.299 104 F C 2.554 178.382 175.800 0.048 0.000 1.097 104 F CA 2.368 60.388 58.000 0.034 0.000 1.264 104 F CB -0.111 38.927 39.000 0.064 0.000 1.001 104 F HN 0.112 nan 8.300 nan 0.000 0.479 105 Q N 0.073 120.045 119.800 0.287 0.000 2.020 105 Q HA -0.188 4.151 4.340 -0.002 0.000 0.198 105 Q C 2.163 178.208 176.000 0.075 0.000 0.974 105 Q CA 1.935 57.865 55.803 0.212 0.000 0.829 105 Q CB -0.152 28.750 28.738 0.273 0.000 0.894 105 Q HN 0.614 nan 8.270 nan 0.000 0.433 106 M N -1.667 117.939 119.600 0.010 0.000 2.371 106 M HA 0.322 4.801 4.480 -0.002 0.000 0.246 106 M C 0.432 176.712 176.300 -0.034 0.000 1.103 106 M CA 0.829 56.115 55.300 -0.022 0.000 1.010 106 M CB 0.877 33.436 32.600 -0.069 0.000 1.457 106 M HN 0.152 nan 8.290 nan 0.000 0.486 107 G N 2.071 110.843 108.800 -0.048 0.000 2.755 107 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.686 107 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.686 107 G C -0.070 174.804 174.900 -0.043 0.000 1.427 107 G CA 0.118 45.189 45.100 -0.049 0.000 0.873 107 G HN 0.622 nan 8.290 nan 0.000 0.580 108 E N -0.377 119.802 120.200 -0.036 0.000 2.077 108 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 108 E C 2.523 179.114 176.600 -0.016 0.000 0.989 108 E CA 2.019 58.402 56.400 -0.029 0.000 0.800 108 E CB -0.215 29.468 29.700 -0.027 0.000 0.746 108 E HN 0.645 nan 8.360 nan 0.000 0.452 109 T N -0.019 114.530 114.554 -0.008 0.000 2.746 109 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 109 T C 1.739 176.460 174.700 0.035 0.000 1.039 109 T CA 1.200 63.306 62.100 0.010 0.000 1.142 109 T CB -0.682 68.190 68.868 0.007 0.000 0.866 109 T HN 0.400 nan 8.240 nan 0.000 0.444 110 G N 1.266 110.086 108.800 0.035 0.000 2.459 110 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 110 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 110 G C 1.713 176.681 174.900 0.114 0.000 1.183 110 G CA 1.004 46.156 45.100 0.087 0.000 0.776 110 G HN 0.436 nan 8.290 nan 0.000 0.552 111 V N 1.690 121.572 119.914 -0.053 0.000 2.407 111 V HA -0.122 3.997 4.120 -0.002 0.000 0.248 111 V C 3.310 179.411 176.094 0.012 0.000 1.055 111 V CA 1.885 64.078 62.300 -0.177 0.000 1.049 111 V CB -0.874 30.816 31.823 -0.221 0.000 0.662 111 V HN 0.480 nan 8.190 nan 0.000 0.455 112 A N 0.510 123.349 122.820 0.032 0.000 2.131 112 A HA -0.064 4.255 4.320 -0.002 0.000 0.220 112 A C 2.237 179.877 177.584 0.094 0.000 1.158 112 A CA 1.614 53.681 52.037 0.050 0.000 0.665 112 A CB -0.823 18.192 19.000 0.025 0.000 0.795 112 A HN 0.567 nan 8.150 nan 0.000 0.460 113 G N -2.040 106.854 108.800 0.156 0.000 2.813 113 G HA2 0.164 4.123 3.960 -0.002 0.000 0.209 113 G HA3 0.164 4.123 3.960 -0.002 0.000 0.209 113 G C 0.283 175.286 174.900 0.172 0.000 1.150 113 G CA -0.078 45.109 45.100 0.145 0.000 0.785 113 G HN 0.350 nan 8.290 nan 0.000 0.535 114 F N 2.376 122.309 119.950 -0.028 0.000 2.733 114 F HA 0.245 4.770 4.527 -0.003 0.000 0.344 114 F C 1.969 177.751 175.800 -0.031 0.000 1.179 114 F CA -0.737 57.246 58.000 -0.028 0.000 1.316 114 F CB -0.639 38.332 39.000 -0.050 0.000 1.577 114 F HN -0.079 nan 8.300 nan 0.000 0.591 115 T N -0.323 114.281 114.554 0.083 0.000 2.620 115 T HA -0.297 4.052 4.350 -0.002 0.000 0.267 115 T C 2.017 176.733 174.700 0.026 0.000 1.044 115 T CA 2.062 64.187 62.100 0.042 0.000 1.161 115 T CB -0.095 68.780 68.868 0.012 0.000 0.862 115 T HN 0.348 nan 8.240 nan 0.000 0.438 116 N N 0.896 119.603 118.700 0.012 0.000 2.120 116 N HA -0.029 4.710 4.740 -0.002 0.000 0.188 116 N C 2.228 177.739 175.510 0.001 0.000 1.024 116 N CA 1.108 54.157 53.050 -0.003 0.000 0.852 116 N CB -0.677 37.799 38.487 -0.018 0.000 1.003 116 N HN 0.278 nan 8.380 nan 0.000 0.424 117 S N 1.219 116.939 115.700 0.034 0.000 2.368 117 S HA 0.040 4.509 4.470 -0.002 0.000 0.225 117 S C 2.126 176.708 174.600 -0.029 0.000 1.030 117 S CA 0.589 58.805 58.200 0.026 0.000 0.999 117 S CB -0.218 63.056 63.200 0.123 0.000 0.844 117 S HN 0.240 nan 8.310 nan 0.000 0.459 118 L N 0.930 122.153 121.223 -0.000 0.000 2.046 118 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 118 L C 2.732 179.582 176.870 -0.034 0.000 1.077 118 L CA 1.285 56.110 54.840 -0.024 0.000 0.747 118 L CB -0.474 41.590 42.059 0.009 0.000 0.896 118 L HN 0.258 nan 8.230 nan 0.000 0.432 119 R N 0.427 120.910 120.500 -0.029 0.000 2.092 119 R HA -0.137 4.202 4.340 -0.002 0.000 0.231 119 R C 2.244 178.501 176.300 -0.072 0.000 1.119 119 R CA 1.367 57.442 56.100 -0.041 0.000 0.970 119 R CB -0.084 30.197 30.300 -0.032 0.000 0.864 119 R HN 0.317 nan 8.270 nan 0.000 0.440 120 M N 0.216 119.768 119.600 -0.080 0.000 2.349 120 M HA -0.072 4.407 4.480 -0.002 0.000 0.266 120 M C 2.077 178.272 176.300 -0.174 0.000 1.076 120 M CA 1.119 56.346 55.300 -0.121 0.000 1.126 120 M CB 0.019 32.563 32.600 -0.094 0.000 1.392 120 M HN 0.150 nan 8.290 nan 0.000 0.440 121 L N -0.194 120.954 121.223 -0.125 0.000 2.056 121 L HA -0.202 4.137 4.340 -0.002 0.000 0.207 121 L C 2.640 179.451 176.870 -0.099 0.000 1.078 121 L CA 1.339 56.132 54.840 -0.079 0.000 0.749 121 L CB -0.587 41.427 42.059 -0.075 0.000 0.901 121 L HN 0.368 nan 8.230 nan 0.000 0.433 122 Q N 0.030 119.786 119.800 -0.075 0.000 2.170 122 Q HA -0.248 4.091 4.340 -0.002 0.000 0.203 122 Q C 1.990 177.915 176.000 -0.125 0.000 0.976 122 Q CA 1.475 57.243 55.803 -0.058 0.000 0.858 122 Q CB 0.097 28.816 28.738 -0.032 0.000 0.907 122 Q HN 0.529 nan 8.270 nan 0.000 0.433 123 Q N -0.185 119.505 119.800 -0.184 0.000 2.444 123 Q HA 0.001 4.340 4.340 -0.002 0.000 0.206 123 Q C -0.355 175.414 176.000 -0.386 0.000 0.948 123 Q CA 0.316 55.986 55.803 -0.222 0.000 0.946 123 Q CB 0.394 29.026 28.738 -0.178 0.000 1.027 123 Q HN 0.208 nan 8.270 nan 0.000 0.513 124 K N 0.153 120.153 120.400 -0.667 0.000 3.192 124 K HA -0.192 4.127 4.320 -0.002 0.000 0.278 124 K C -0.676 175.089 176.600 -1.393 0.000 1.164 124 K CA 0.520 55.960 56.287 -1.411 0.000 0.816 124 K CB -1.279 30.737 32.500 -0.806 0.000 1.256 124 K HN 0.236 nan 8.250 nan 0.000 0.497 125 R N 0.303 120.301 120.500 -0.837 0.000 3.070 125 R HA 0.117 4.457 4.340 -0.002 0.000 0.252 125 R C 0.732 176.867 176.300 -0.274 0.000 1.370 125 R CA -0.379 55.441 56.100 -0.468 0.000 1.482 125 R CB -0.172 29.977 30.300 -0.252 0.000 1.220 125 R HN 0.262 nan 8.270 nan 0.000 0.622 126 W N 0.810 122.106 121.300 -0.006 0.000 2.317 126 W HA -0.223 4.437 4.660 -0.000 0.000 0.318 126 W C 1.216 177.745 176.519 0.016 0.000 1.227 126 W CA 0.590 57.941 57.345 0.009 0.000 1.269 126 W CB -0.087 29.388 29.460 0.026 0.000 1.155 126 W HN 0.384 nan 8.180 nan 0.000 0.484 127 D N 0.258 120.781 120.400 0.205 0.000 2.097 127 D HA -0.170 4.469 4.640 -0.002 0.000 0.195 127 D C 1.829 178.175 176.300 0.076 0.000 0.989 127 D CA 1.784 55.858 54.000 0.124 0.000 0.827 127 D CB -0.647 40.205 40.800 0.086 0.000 0.966 127 D HN 0.348 nan 8.370 nan 0.000 0.456 128 E N 0.679 120.900 120.200 0.035 0.000 2.150 128 E HA -0.050 4.299 4.350 -0.002 0.000 0.193 128 E C 2.051 178.662 176.600 0.018 0.000 0.985 128 E CA 0.967 57.372 56.400 0.009 0.000 0.814 128 E CB -0.103 29.582 29.700 -0.025 0.000 0.752 128 E HN 0.218 nan 8.360 nan 0.000 0.466 129 A N 1.778 124.616 122.820 0.030 0.000 1.930 129 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 129 A C 2.447 180.074 177.584 0.073 0.000 1.175 129 A CA 1.406 53.460 52.037 0.028 0.000 0.627 129 A CB -0.604 18.404 19.000 0.013 0.000 0.815 129 A HN 0.284 nan 8.150 nan 0.000 0.443 130 A N -0.263 122.628 122.820 0.119 0.000 1.883 130 A HA 0.076 4.395 4.320 -0.002 0.000 0.217 130 A C 2.423 180.057 177.584 0.084 0.000 1.186 130 A CA 2.033 54.158 52.037 0.147 0.000 0.624 130 A CB -1.444 17.652 19.000 0.159 0.000 0.822 130 A HN 0.722 nan 8.150 nan 0.000 0.444 131 G N -0.231 108.597 108.800 0.045 0.000 2.421 131 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.216 131 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.216 131 G C 1.588 176.481 174.900 -0.012 0.000 1.171 131 G CA 1.135 46.234 45.100 -0.002 0.000 0.775 131 G HN 0.613 nan 8.290 nan 0.000 0.543 132 N N 0.294 119.004 118.700 0.017 0.000 2.216 132 N HA 0.018 4.757 4.740 -0.002 0.000 0.183 132 N C 2.353 177.906 175.510 0.071 0.000 1.017 132 N CA 0.513 53.575 53.050 0.020 0.000 0.861 132 N CB -0.108 38.392 38.487 0.021 0.000 0.986 132 N HN 0.310 nan 8.380 nan 0.000 0.428 133 L N 0.895 122.207 121.223 0.148 0.000 2.191 133 L HA -0.092 4.247 4.340 -0.002 0.000 0.212 133 L C 2.417 179.466 176.870 0.298 0.000 1.103 133 L CA 1.006 56.051 54.840 0.341 0.000 0.769 133 L CB -0.306 42.016 42.059 0.438 0.000 0.908 133 L HN 0.184 nan 8.230 nan 0.000 0.438 134 A N -0.596 122.218 122.820 -0.011 0.000 2.119 134 A HA -0.101 4.219 4.320 -0.002 0.000 0.217 134 A C 1.300 178.682 177.584 -0.337 0.000 1.153 134 A CA 0.682 52.430 52.037 -0.482 0.000 0.692 134 A CB -0.224 18.272 19.000 -0.840 0.000 0.799 134 A HN 0.234 nan 8.150 nan 0.000 0.458 135 K N 1.744 122.091 120.400 -0.089 0.000 2.307 135 K HA 0.271 4.590 4.320 -0.002 0.000 0.240 135 K C -0.685 175.930 176.600 0.026 0.000 1.214 135 K CA 0.197 56.465 56.287 -0.033 0.000 1.149 135 K CB -0.025 32.450 32.500 -0.041 0.000 1.668 135 K HN 0.520 nan 8.250 nan 0.000 0.314 136 S N -1.266 114.507 115.700 0.123 0.000 2.587 136 S HA 0.270 4.739 4.470 -0.002 0.000 0.269 136 S C 0.462 175.207 174.600 0.242 0.000 1.154 136 S CA -1.185 57.109 58.200 0.157 0.000 0.824 136 S CB 1.684 65.080 63.200 0.326 0.000 1.118 136 S HN 0.454 nan 8.310 nan 0.000 0.462 137 R N -0.311 120.317 120.500 0.212 0.000 2.096 137 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 137 R C 1.897 178.377 176.300 0.300 0.000 1.127 137 R CA 2.014 58.239 56.100 0.210 0.000 0.968 137 R CB -0.486 29.917 30.300 0.171 0.000 0.861 137 R HN 0.790 nan 8.270 nan 0.000 0.440 138 W N 0.681 122.118 121.300 0.228 0.000 2.304 138 W HA -0.318 4.342 4.660 -0.000 0.000 0.315 138 W C 1.841 178.493 176.519 0.221 0.000 1.233 138 W CA 1.985 59.479 57.345 0.249 0.000 1.261 138 W CB -0.900 28.783 29.460 0.372 0.000 1.150 138 W HN 0.207 nan 8.180 nan 0.000 0.494 139 Y N 1.456 121.743 120.300 -0.022 0.000 2.200 139 Y HA -0.161 4.389 4.550 -0.001 0.000 0.290 139 Y C 2.141 177.955 175.900 -0.143 0.000 1.137 139 Y CA 2.629 60.566 58.100 -0.271 0.000 1.163 139 Y CB -0.905 37.511 38.460 -0.074 0.000 0.988 139 Y HN 0.005 nan 8.280 nan 0.000 0.518 140 N N -0.623 118.140 118.700 0.104 0.000 2.244 140 N HA -0.163 4.576 4.740 -0.002 0.000 0.183 140 N C 1.661 177.139 175.510 -0.055 0.000 1.016 140 N CA 1.228 54.292 53.050 0.023 0.000 0.866 140 N CB -0.069 38.477 38.487 0.100 0.000 0.980 140 N HN 0.296 nan 8.380 nan 0.000 0.430 141 Q N -0.347 119.439 119.800 -0.023 0.000 2.062 141 Q HA 0.046 4.385 4.340 -0.002 0.000 0.196 141 Q C 0.590 176.536 176.000 -0.091 0.000 0.967 141 Q CA 1.210 56.998 55.803 -0.026 0.000 0.832 141 Q CB -0.358 28.406 28.738 0.045 0.000 0.899 141 Q HN 0.442 nan 8.270 nan 0.000 0.442 142 T N -1.773 112.681 114.554 -0.167 0.000 3.466 142 T HA 0.304 4.653 4.350 -0.002 0.000 0.297 142 T C -2.284 172.193 174.700 -0.371 0.000 1.640 142 T CA -1.580 60.400 62.100 -0.200 0.000 1.631 142 T CB 1.108 69.910 68.868 -0.110 0.000 0.928 142 T HN -0.070 nan 8.240 nan 0.000 0.688 143 P HA -0.129 nan 4.420 nan 0.000 0.216 143 P C 1.297 178.310 177.300 -0.479 0.000 1.150 143 P CA 1.186 63.893 63.100 -0.655 0.000 0.843 143 P CB 0.184 31.545 31.700 -0.565 0.000 0.787 144 N N -0.526 118.000 118.700 -0.290 0.000 2.171 144 N HA -0.109 4.630 4.740 -0.002 0.000 0.184 144 N C 1.984 177.385 175.510 -0.181 0.000 1.021 144 N CA 0.840 53.768 53.050 -0.203 0.000 0.854 144 N CB -0.637 37.764 38.487 -0.144 0.000 0.994 144 N HN 0.211 nan 8.380 nan 0.000 0.426 145 R N 1.115 121.517 120.500 -0.164 0.000 2.066 145 R HA 0.004 4.343 4.340 -0.002 0.000 0.232 145 R C 2.020 178.253 176.300 -0.111 0.000 1.131 145 R CA 1.435 57.486 56.100 -0.081 0.000 0.955 145 R CB -0.293 30.017 30.300 0.017 0.000 0.851 145 R HN 0.108 nan 8.270 nan 0.000 0.432 146 A N 1.616 124.201 122.820 -0.391 0.000 1.908 146 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 146 A C 2.060 179.533 177.584 -0.186 0.000 1.181 146 A CA 1.795 53.416 52.037 -0.693 0.000 0.627 146 A CB -0.441 17.658 19.000 -1.502 0.000 0.818 146 A HN 0.409 nan 8.150 nan 0.000 0.445 147 K N -0.755 119.568 120.400 -0.128 0.000 2.097 147 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 147 K C 2.328 178.940 176.600 0.020 0.000 1.049 147 K CA 1.385 57.685 56.287 0.022 0.000 0.933 147 K CB -0.203 32.279 32.500 -0.030 0.000 0.717 147 K HN 0.428 nan 8.250 nan 0.000 0.442 148 R N 0.462 120.935 120.500 -0.045 0.000 2.070 148 R HA -0.113 4.226 4.340 -0.002 0.000 0.233 148 R C 2.368 178.729 176.300 0.102 0.000 1.137 148 R CA 1.406 57.451 56.100 -0.092 0.000 0.945 148 R CB -0.552 29.542 30.300 -0.344 0.000 0.845 148 R HN 0.011 nan 8.270 nan 0.000 0.430 149 V N 1.514 121.550 119.914 0.203 0.000 2.295 149 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 149 V C 2.311 178.532 176.094 0.211 0.000 1.049 149 V CA 1.735 64.177 62.300 0.236 0.000 1.024 149 V CB -0.403 31.675 31.823 0.426 0.000 0.648 149 V HN 0.285 nan 8.190 nan 0.000 0.447 150 I N -0.047 120.730 120.570 0.344 0.000 2.208 150 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 150 I C 2.530 178.798 176.117 0.252 0.000 1.097 150 I CA 1.918 63.453 61.300 0.391 0.000 1.363 150 I CB -0.659 37.545 38.000 0.341 0.000 1.051 150 I HN 0.313 nan 8.210 nan 0.000 0.413 151 T N -0.009 114.634 114.554 0.148 0.000 2.788 151 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 151 T C 1.885 176.612 174.700 0.045 0.000 1.044 151 T CA 1.917 64.071 62.100 0.089 0.000 1.139 151 T CB -0.331 68.569 68.868 0.052 0.000 0.867 151 T HN 0.390 nan 8.240 nan 0.000 0.454 152 T N 1.722 116.286 114.554 0.016 0.000 2.684 152 T HA -0.081 4.268 4.350 -0.002 0.000 0.267 152 T C 1.533 176.111 174.700 -0.204 0.000 1.036 152 T CA 1.173 63.191 62.100 -0.137 0.000 1.148 152 T CB -0.478 68.279 68.868 -0.184 0.000 0.863 152 T HN 0.282 nan 8.240 nan 0.000 0.436 153 F N 1.017 120.923 119.950 -0.074 0.000 2.206 153 F HA 0.152 4.679 4.527 -0.001 0.000 0.298 153 F C 2.564 178.264 175.800 -0.166 0.000 1.090 153 F CA 0.436 58.364 58.000 -0.119 0.000 1.323 153 F CB -0.399 38.629 39.000 0.048 0.000 1.028 153 F HN -0.027 nan 8.300 nan 0.000 0.492 154 R N -0.088 120.503 120.500 0.151 0.000 2.066 154 R HA -0.142 4.197 4.340 -0.002 0.000 0.232 154 R C 2.322 178.580 176.300 -0.069 0.000 1.131 154 R CA 2.073 58.238 56.100 0.109 0.000 0.955 154 R CB -0.427 29.953 30.300 0.133 0.000 0.851 154 R HN 0.410 nan 8.270 nan 0.000 0.432 155 T N -4.082 110.405 114.554 -0.112 0.000 3.010 155 T HA 0.133 4.482 4.350 -0.002 0.000 0.252 155 T C 1.364 175.903 174.700 -0.268 0.000 1.047 155 T CA 0.872 62.882 62.100 -0.150 0.000 1.140 155 T CB 0.324 69.148 68.868 -0.074 0.000 0.885 155 T HN 0.413 nan 8.240 nan 0.000 0.464 156 G N 1.514 110.104 108.800 -0.351 0.000 2.143 156 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.248 156 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.248 156 G C 0.263 174.944 174.900 -0.364 0.000 0.991 156 G CA 0.840 45.690 45.100 -0.416 0.000 0.689 156 G HN 1.280 nan 8.290 nan 0.000 0.522 157 T N -4.453 109.922 114.554 -0.298 0.000 2.888 157 T HA 0.593 4.942 4.350 -0.002 0.000 0.288 157 T C 0.363 174.939 174.700 -0.207 0.000 1.063 157 T CA -0.501 61.456 62.100 -0.237 0.000 1.010 157 T CB 1.376 70.202 68.868 -0.070 0.000 1.214 157 T HN 0.316 nan 8.240 nan 0.000 0.533 158 W N 0.295 121.595 121.300 0.001 0.000 3.325 158 W HA 0.248 4.908 4.660 -0.001 0.000 0.370 158 W C 0.848 177.430 176.519 0.104 0.000 1.169 158 W CA -0.630 56.748 57.345 0.056 0.000 1.874 158 W CB 0.071 29.542 29.460 0.019 0.000 1.076 158 W HN 0.745 nan 8.180 nan 0.000 0.684 159 D N 0.980 121.527 120.400 0.246 0.000 2.149 159 D HA -0.241 4.398 4.640 -0.002 0.000 0.194 159 D C 2.240 178.626 176.300 0.143 0.000 1.001 159 D CA 1.885 55.981 54.000 0.160 0.000 0.849 159 D CB -0.499 40.349 40.800 0.080 0.000 0.939 159 D HN 0.187 nan 8.370 nan 0.000 0.449 160 A N -0.751 122.154 122.820 0.142 0.000 2.121 160 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 160 A C 1.282 178.760 177.584 -0.177 0.000 1.154 160 A CA 0.797 52.806 52.037 -0.046 0.000 0.679 160 A CB -0.528 18.387 19.000 -0.142 0.000 0.795 160 A HN 0.290 nan 8.150 nan 0.000 0.458 161 Y N -0.423 119.942 120.300 0.108 0.000 2.458 161 Y HA 0.278 4.827 4.550 -0.002 0.000 0.256 161 Y C 0.905 176.825 175.900 0.035 0.000 1.159 161 Y CA 0.003 58.147 58.100 0.073 0.000 1.261 161 Y CB 0.278 38.796 38.460 0.097 0.000 1.119 161 Y HN 0.133 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.494 120.400 0.157 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.556 32.500 0.093 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543