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 3lo0_1_A DATA FIRST_RESID 4 DATA SEQUENCE DNVTGGDNVP KEINVIIEIS QNSCPVKYEF DKEKNLFCVD RFLPTSMYYP DATA SEQUENCE CNYGFIPHTC AGDGDPVDVL VASRFPVMSG AVIRARPVGV LVMHDXXXED DATA SEQUENCE VKILAVPTHK VDQYYNNIKD YSDFPVSFLN SISHFFTFYX XXXXXXXVSV DATA SEQUENCE EGWKDVTVAE KLILSAL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.367 176.300 0.112 0.000 2.045 4 D CA 0.000 54.090 54.000 0.151 0.000 0.868 4 D CB 0.000 40.851 40.800 0.085 0.000 0.688 5 N N -0.145 118.603 118.700 0.080 0.000 2.322 5 N HA 0.526 5.268 4.740 0.004 0.000 0.194 5 N C 0.443 175.982 175.510 0.049 0.000 1.126 5 N CA 0.904 53.983 53.050 0.049 0.000 0.845 5 N CB 1.190 39.694 38.487 0.029 0.000 0.976 5 N HN 1.038 nan 8.380 nan 0.000 0.475 6 V N 1.369 121.332 119.914 0.081 0.000 2.540 6 V HA 0.683 4.805 4.120 0.004 0.000 0.302 6 V C 0.287 176.464 176.094 0.139 0.000 1.035 6 V CA -0.052 62.278 62.300 0.050 0.000 0.873 6 V CB 1.514 33.318 31.823 -0.033 0.000 0.992 6 V HN 0.548 nan 8.190 nan 0.000 0.428 7 T N 2.872 117.486 114.554 0.100 0.000 2.910 7 T HA 0.512 4.865 4.350 0.004 0.000 0.279 7 T C 1.197 175.936 174.700 0.065 0.000 0.989 7 T CA 0.058 62.243 62.100 0.143 0.000 0.968 7 T CB 1.468 70.379 68.868 0.071 0.000 1.135 7 T HN 0.956 nan 8.240 nan 0.000 0.562 8 G N -1.140 107.703 108.800 0.071 0.000 2.679 8 G HA2 0.476 4.438 3.960 0.004 0.000 0.212 8 G HA3 0.476 4.438 3.960 0.004 0.000 0.212 8 G C 0.719 175.621 174.900 0.003 0.000 1.137 8 G CA 0.091 45.208 45.100 0.028 0.000 0.787 8 G HN 1.416 nan 8.290 nan 0.000 0.534 9 G N -1.086 107.718 108.800 0.006 0.000 2.347 9 G HA2 0.259 4.222 3.960 0.004 0.000 0.303 9 G HA3 0.259 4.222 3.960 0.004 0.000 0.303 9 G C -0.316 174.587 174.900 0.005 0.000 1.481 9 G CA -0.027 45.072 45.100 -0.001 0.000 0.914 9 G HN -0.088 nan 8.290 nan 0.000 0.638 10 D N -0.302 120.100 120.400 0.002 0.000 2.162 10 D HA -0.014 4.628 4.640 0.004 0.000 0.203 10 D C 0.966 177.272 176.300 0.010 0.000 0.967 10 D CA 1.216 55.218 54.000 0.005 0.000 0.840 10 D CB 0.421 41.223 40.800 0.003 0.000 0.972 10 D HN 0.288 nan 8.370 nan 0.000 0.482 11 N N 0.434 119.142 118.700 0.013 0.000 2.639 11 N HA 0.019 4.762 4.740 0.004 0.000 0.265 11 N C -0.878 174.644 175.510 0.019 0.000 1.689 11 N CA -0.210 52.850 53.050 0.017 0.000 0.813 11 N CB 0.497 38.996 38.487 0.022 0.000 1.353 11 N HN -0.160 nan 8.380 nan 0.000 0.510 12 V N 0.435 120.360 119.914 0.018 0.000 2.694 12 V HA 0.382 4.505 4.120 0.004 0.000 0.306 12 V C -1.371 174.736 176.094 0.022 0.000 1.054 12 V CA -0.577 61.735 62.300 0.020 0.000 1.161 12 V CB 0.705 32.540 31.823 0.021 0.000 0.916 12 V HN 0.290 nan 8.190 nan 0.000 0.490 13 P HA 0.273 nan 4.420 nan 0.000 0.268 13 P C 0.976 178.295 177.300 0.031 0.000 1.329 13 P CA 0.598 63.715 63.100 0.028 0.000 0.899 13 P CB 0.565 32.283 31.700 0.030 0.000 1.378 14 K N 0.560 120.979 120.400 0.031 0.000 2.155 14 K HA -0.024 4.299 4.320 0.004 0.000 0.203 14 K C 0.968 177.591 176.600 0.038 0.000 1.052 14 K CA 1.051 57.360 56.287 0.036 0.000 0.948 14 K CB -0.588 31.933 32.500 0.035 0.000 0.728 14 K HN 0.403 nan 8.250 nan 0.000 0.448 15 E N -0.665 119.553 120.200 0.030 0.000 2.272 15 E HA 0.590 4.943 4.350 0.004 0.000 0.269 15 E C -1.003 175.604 176.600 0.013 0.000 0.877 15 E CA -0.848 55.567 56.400 0.024 0.000 0.755 15 E CB 2.096 31.809 29.700 0.022 0.000 1.192 15 E HN 0.497 nan 8.360 nan 0.000 0.422 16 I N -0.735 119.838 120.570 0.004 0.000 2.647 16 I HA 0.547 4.720 4.170 0.004 0.000 0.295 16 I C -0.733 175.365 176.117 -0.032 0.000 1.078 16 I CA -1.190 60.104 61.300 -0.010 0.000 1.048 16 I CB 1.862 39.858 38.000 -0.007 0.000 1.239 16 I HN 0.179 nan 8.210 nan 0.000 0.421 17 N N 4.045 122.716 118.700 -0.049 0.000 2.488 17 N HA 0.448 5.191 4.740 0.004 0.000 0.274 17 N C -0.838 174.592 175.510 -0.133 0.000 1.111 17 N CA -0.262 52.738 53.050 -0.083 0.000 0.974 17 N CB 2.202 40.637 38.487 -0.086 0.000 1.089 17 N HN 0.452 nan 8.380 nan 0.000 0.465 18 V N 3.466 123.286 119.914 -0.157 0.000 2.487 18 V HA 0.416 4.538 4.120 0.004 0.000 0.298 18 V C 0.454 176.364 176.094 -0.306 0.000 1.028 18 V CA -0.760 61.402 62.300 -0.230 0.000 0.860 18 V CB 1.667 33.398 31.823 -0.153 0.000 0.991 18 V HN 0.485 nan 8.190 nan 0.000 0.427 19 I N 5.604 125.845 120.570 -0.548 0.000 2.337 19 I HA 0.264 4.436 4.170 0.004 0.000 0.291 19 I C -0.209 175.687 176.117 -0.368 0.000 1.046 19 I CA -0.374 60.600 61.300 -0.543 0.000 1.324 19 I CB 0.971 38.410 38.000 -0.935 0.000 1.409 19 I HN 0.376 nan 8.210 nan 0.000 0.494 20 I N 7.080 127.556 120.570 -0.157 0.000 2.496 20 I HA 0.058 4.231 4.170 0.004 0.000 0.285 20 I C 1.207 177.350 176.117 0.043 0.000 1.080 20 I CA 0.523 61.785 61.300 -0.063 0.000 1.404 20 I CB 0.767 38.730 38.000 -0.062 0.000 1.403 20 I HN 0.711 nan 8.210 nan 0.000 0.539 21 E N 5.182 125.463 120.200 0.136 0.000 2.206 21 E HA 0.291 4.643 4.350 0.004 0.000 0.195 21 E C -0.125 176.535 176.600 0.101 0.000 0.935 21 E CA 0.535 57.097 56.400 0.270 0.000 0.875 21 E CB 0.712 30.689 29.700 0.461 0.000 0.841 21 E HN 0.473 nan 8.360 nan 0.000 0.477 22 I N 0.941 121.560 120.570 0.082 0.000 2.533 22 I HA 0.189 4.362 4.170 0.004 0.000 0.290 22 I C -0.600 175.531 176.117 0.023 0.000 1.056 22 I CA -0.651 60.667 61.300 0.031 0.000 1.057 22 I CB 2.316 40.187 38.000 -0.214 0.000 1.240 22 I HN -0.133 nan 8.210 nan 0.000 0.423 23 S N 4.905 120.629 115.700 0.038 0.000 2.580 23 S HA 0.183 4.655 4.470 0.004 0.000 0.274 23 S C -0.178 174.480 174.600 0.097 0.000 1.329 23 S CA -0.726 57.504 58.200 0.050 0.000 1.036 23 S CB 0.917 64.136 63.200 0.031 0.000 0.919 23 S HN 0.636 nan 8.310 nan 0.000 0.515 24 Q N 1.523 121.388 119.800 0.107 0.000 2.421 24 Q HA 0.195 4.537 4.340 0.004 0.000 0.255 24 Q C -0.419 175.646 176.000 0.109 0.000 1.013 24 Q CA -0.155 55.736 55.803 0.145 0.000 0.895 24 Q CB -0.358 28.461 28.738 0.134 0.000 1.271 24 Q HN 0.775 nan 8.270 nan 0.000 0.460 25 N N -0.433 118.347 118.700 0.132 0.000 2.725 25 N HA -0.246 4.497 4.740 0.004 0.000 0.249 25 N C -0.886 174.564 175.510 -0.100 0.000 1.103 25 N CA 0.508 53.460 53.050 -0.163 0.000 0.707 25 N CB -1.241 37.143 38.487 -0.172 0.000 1.043 25 N HN 0.799 nan 8.380 nan 0.000 0.553 26 S N -1.229 114.504 115.700 0.055 0.000 2.693 26 S HA 0.600 5.072 4.470 0.004 0.000 0.276 26 S C 0.924 175.596 174.600 0.121 0.000 1.192 26 S CA -0.958 57.291 58.200 0.083 0.000 0.994 26 S CB 1.433 64.711 63.200 0.130 0.000 1.012 26 S HN 0.252 nan 8.310 nan 0.000 0.550 27 C N 2.110 121.485 119.300 0.125 0.000 2.741 27 C HA 0.255 4.718 4.460 0.004 0.000 0.403 27 C C -1.674 173.438 174.990 0.204 0.000 1.282 27 C CA -0.690 58.421 59.018 0.156 0.000 2.053 27 C CB -0.882 26.952 27.740 0.157 0.000 2.731 27 C HN 0.682 nan 8.230 nan 0.000 0.680 28 P HA 0.141 nan 4.420 nan 0.000 0.238 28 P C -0.668 176.720 177.300 0.146 0.000 1.714 28 P CA 0.401 63.648 63.100 0.244 0.000 0.908 28 P CB -0.527 31.317 31.700 0.240 0.000 1.893 29 V N 1.250 121.169 119.914 0.008 0.000 2.333 29 V HA 0.198 4.320 4.120 0.004 0.000 0.274 29 V C 0.831 176.691 176.094 -0.391 0.000 1.028 29 V CA -0.761 61.296 62.300 -0.404 0.000 0.851 29 V CB 1.354 32.774 31.823 -0.672 0.000 1.000 29 V HN 0.124 nan 8.190 nan 0.000 0.456 30 K N 5.233 125.455 120.400 -0.297 0.000 2.220 30 K HA 0.282 4.604 4.320 0.004 0.000 0.283 30 K C -0.982 175.497 176.600 -0.201 0.000 1.098 30 K CA -0.324 55.902 56.287 -0.101 0.000 0.928 30 K CB 0.079 32.631 32.500 0.088 0.000 1.214 30 K HN 0.576 nan 8.250 nan 0.000 0.442 31 Y N 2.023 122.338 120.300 0.025 0.000 2.307 31 Y HA 0.229 4.777 4.550 -0.004 0.000 0.324 31 Y C 0.251 176.280 175.900 0.215 0.000 1.238 31 Y CA -0.275 57.888 58.100 0.106 0.000 1.280 31 Y CB 1.217 39.737 38.460 0.099 0.000 1.248 31 Y HN 0.556 nan 8.280 nan 0.000 0.508 32 E N 1.616 122.079 120.200 0.437 0.000 2.304 32 E HA 0.262 4.614 4.350 0.004 0.000 0.277 32 E C -1.898 174.843 176.600 0.235 0.000 0.898 32 E CA -0.828 55.766 56.400 0.323 0.000 0.764 32 E CB 1.172 30.969 29.700 0.162 0.000 1.216 32 E HN 0.472 nan 8.360 nan 0.000 0.419 33 F N 3.690 123.621 119.950 -0.031 0.000 2.504 33 F HA 0.173 4.701 4.527 0.002 0.000 0.369 33 F C -0.004 175.626 175.800 -0.283 0.000 1.082 33 F CA 0.129 57.880 58.000 -0.415 0.000 1.216 33 F CB 0.715 39.444 39.000 -0.450 0.000 1.108 33 F HN 0.327 nan 8.300 nan 0.000 0.554 34 D N 5.782 125.633 120.400 -0.916 0.000 2.427 34 D HA 0.194 4.836 4.640 0.004 0.000 0.226 34 D C 0.882 176.777 176.300 -0.675 0.000 1.076 34 D CA 0.133 53.801 54.000 -0.554 0.000 0.849 34 D CB 1.695 42.276 40.800 -0.365 0.000 1.052 34 D HN 0.777 nan 8.370 nan 0.000 0.515 35 K N 3.869 124.090 120.400 -0.299 0.000 2.063 35 K HA -0.179 4.144 4.320 0.004 0.000 0.208 35 K C 1.550 178.086 176.600 -0.106 0.000 1.048 35 K CA 1.284 57.522 56.287 -0.083 0.000 0.928 35 K CB -0.498 32.002 32.500 0.001 0.000 0.713 35 K HN 0.500 nan 8.250 nan 0.000 0.442 36 E N 0.455 120.581 120.200 -0.123 0.000 2.072 36 E HA -0.104 4.249 4.350 0.004 0.000 0.191 36 E C 2.035 178.572 176.600 -0.105 0.000 0.985 36 E CA 1.311 57.660 56.400 -0.086 0.000 0.801 36 E CB -0.058 29.598 29.700 -0.073 0.000 0.750 36 E HN 0.672 nan 8.360 nan 0.000 0.452 37 K N 0.291 120.590 120.400 -0.168 0.000 2.305 37 K HA -0.016 4.307 4.320 0.004 0.000 0.199 37 K C 0.430 176.916 176.600 -0.191 0.000 1.047 37 K CA 0.218 56.408 56.287 -0.160 0.000 0.976 37 K CB 0.029 32.425 32.500 -0.174 0.000 0.765 37 K HN -0.048 nan 8.250 nan 0.000 0.474 38 N N 0.629 119.146 118.700 -0.304 0.000 2.754 38 N HA -0.167 4.575 4.740 0.004 0.000 0.248 38 N C -1.536 173.769 175.510 -0.342 0.000 1.093 38 N CA 0.732 53.622 53.050 -0.266 0.000 0.699 38 N CB -1.159 37.320 38.487 -0.013 0.000 1.016 38 N HN 0.117 nan 8.380 nan 0.000 0.552 39 L N -0.553 120.283 121.223 -0.646 0.000 2.469 39 L HA 0.527 4.870 4.340 0.004 0.000 0.256 39 L C -0.185 176.369 176.870 -0.527 0.000 1.006 39 L CA -0.923 53.695 54.840 -0.370 0.000 0.832 39 L CB 1.072 43.052 42.059 -0.132 0.000 1.421 39 L HN -0.134 nan 8.230 nan 0.000 0.410 40 F N 0.654 120.559 119.950 -0.074 0.000 2.443 40 F HA 0.327 4.862 4.527 0.013 0.000 0.353 40 F C 0.325 176.146 175.800 0.034 0.000 1.101 40 F CA 0.082 58.096 58.000 0.025 0.000 1.226 40 F CB 0.753 39.799 39.000 0.078 0.000 1.140 40 F HN 0.259 nan 8.300 nan 0.000 0.557 41 C N 2.471 121.910 119.300 0.232 0.000 2.707 41 C HA 0.545 5.007 4.460 0.004 0.000 0.313 41 C C -0.243 174.872 174.990 0.209 0.000 1.209 41 C CA -1.215 57.903 59.018 0.165 0.000 1.635 41 C CB 1.628 29.393 27.740 0.042 0.000 2.206 41 C HN 0.503 nan 8.230 nan 0.000 0.485 42 V N 2.821 122.796 119.914 0.101 0.000 2.397 42 V HA 0.033 4.155 4.120 0.004 0.000 0.262 42 V C 1.005 177.049 176.094 -0.084 0.000 1.047 42 V CA 0.699 62.931 62.300 -0.113 0.000 1.003 42 V CB 0.422 32.119 31.823 -0.211 0.000 1.037 42 V HN 0.990 nan 8.190 nan 0.000 0.480 43 D N 4.575 124.929 120.400 -0.077 0.000 2.084 43 D HA -0.050 4.592 4.640 0.004 0.000 0.196 43 D C 0.978 177.245 176.300 -0.056 0.000 0.985 43 D CA 1.318 55.300 54.000 -0.031 0.000 0.826 43 D CB 0.421 41.232 40.800 0.018 0.000 0.978 43 D HN 0.766 nan 8.370 nan 0.000 0.456 44 R N -2.373 118.051 120.500 -0.127 0.000 2.728 44 R HA 0.275 4.618 4.340 0.004 0.000 0.274 44 R C -1.325 174.841 176.300 -0.224 0.000 1.032 44 R CA -0.801 55.248 56.100 -0.085 0.000 0.866 44 R CB -0.158 30.142 30.300 0.001 0.000 1.263 44 R HN -0.153 nan 8.270 nan 0.000 0.475 45 F N 1.755 121.691 119.950 -0.023 0.000 2.410 45 F HA 0.346 4.871 4.527 -0.003 0.000 0.348 45 F C 0.768 176.576 175.800 0.014 0.000 1.106 45 F CA -0.654 57.342 58.000 -0.007 0.000 1.163 45 F CB 0.971 39.967 39.000 -0.007 0.000 1.129 45 F HN 0.138 nan 8.300 nan 0.000 0.516 46 L N 6.145 127.475 121.223 0.178 0.000 2.490 46 L HA 0.074 4.417 4.340 0.004 0.000 0.274 46 L C -1.077 175.851 176.870 0.096 0.000 1.201 46 L CA -1.298 53.615 54.840 0.121 0.000 0.869 46 L CB 0.388 42.543 42.059 0.160 0.000 1.123 46 L HN 0.492 nan 8.230 nan 0.000 0.484 47 P HA -0.013 nan 4.420 nan 0.000 0.242 47 P C 0.167 177.477 177.300 0.017 0.000 1.197 47 P CA 0.380 63.490 63.100 0.018 0.000 0.765 47 P CB -0.069 31.617 31.700 -0.022 0.000 0.936 48 T N -3.008 111.564 114.554 0.029 0.000 2.885 48 T HA 0.378 4.730 4.350 0.004 0.000 0.285 48 T C 0.320 175.066 174.700 0.076 0.000 1.019 48 T CA -0.700 61.420 62.100 0.033 0.000 1.010 48 T CB 1.401 70.273 68.868 0.005 0.000 1.022 48 T HN -0.042 nan 8.240 nan 0.000 0.466 49 S N 3.450 119.196 115.700 0.076 0.000 4.175 49 S HA 0.360 4.833 4.470 0.004 0.000 0.193 49 S C 0.110 174.794 174.600 0.140 0.000 1.373 49 S CA -0.740 57.525 58.200 0.108 0.000 0.908 49 S CB -1.179 62.073 63.200 0.087 0.000 1.547 49 S HN 0.695 nan 8.310 nan 0.000 0.440 50 M N 2.425 122.123 119.600 0.164 0.000 2.644 50 M HA 0.557 5.040 4.480 0.004 0.000 0.304 50 M C -1.053 175.402 176.300 0.258 0.000 1.215 50 M CA -1.005 54.393 55.300 0.164 0.000 0.871 50 M CB 2.391 35.072 32.600 0.136 0.000 1.740 50 M HN 0.615 nan 8.290 nan 0.000 0.464 51 Y N -1.451 118.935 120.300 0.145 0.000 2.576 51 Y HA 0.623 5.190 4.550 0.028 0.000 0.346 51 Y C -1.461 174.253 175.900 -0.309 0.000 1.018 51 Y CA -1.551 56.583 58.100 0.058 0.000 1.050 51 Y CB 0.497 38.992 38.460 0.058 0.000 1.280 51 Y HN 0.465 nan 8.280 nan 0.000 0.474 52 Y N 3.693 123.814 120.300 -0.299 0.000 2.632 52 Y HA 0.126 4.676 4.550 -0.000 0.000 0.329 52 Y C -1.412 174.200 175.900 -0.480 0.000 1.174 52 Y CA -1.190 56.452 58.100 -0.764 0.000 1.469 52 Y CB 0.587 38.852 38.460 -0.326 0.000 1.242 52 Y HN 0.525 nan 8.280 nan 0.000 0.540 53 P HA 0.022 nan 4.420 nan 0.000 0.236 53 P C -0.379 176.951 177.300 0.050 0.000 1.177 53 P CA 0.728 63.680 63.100 -0.248 0.000 0.773 53 P CB 0.342 31.820 31.700 -0.370 0.000 0.878 54 C N -1.010 118.332 119.300 0.069 0.000 3.236 54 C HA 0.361 4.823 4.460 0.004 0.000 0.312 54 C C 0.008 175.106 174.990 0.180 0.000 1.374 54 C CA -1.064 58.049 59.018 0.159 0.000 1.455 54 C CB 1.183 29.031 27.740 0.179 0.000 1.834 54 C HN 0.090 nan 8.230 nan 0.000 0.460 55 N N 1.011 119.798 118.700 0.145 0.000 2.412 55 N HA 0.106 4.849 4.740 0.004 0.000 0.254 55 N C -1.120 174.506 175.510 0.194 0.000 1.232 55 N CA 0.574 53.702 53.050 0.131 0.000 0.880 55 N CB 0.284 38.813 38.487 0.071 0.000 1.076 55 N HN 0.744 nan 8.380 nan 0.000 0.458 56 Y N 0.372 120.685 120.300 0.021 0.000 2.391 56 Y HA 0.596 5.147 4.550 0.002 0.000 0.341 56 Y C 0.203 176.133 175.900 0.050 0.000 0.965 56 Y CA -0.364 57.766 58.100 0.051 0.000 1.067 56 Y CB 1.229 39.688 38.460 -0.002 0.000 1.199 56 Y HN 0.620 nan 8.280 nan 0.000 0.450 57 G N 3.705 112.235 108.800 -0.451 0.000 2.588 57 G HA2 0.454 4.417 3.960 0.004 0.000 0.281 57 G HA3 0.454 4.417 3.960 0.004 0.000 0.281 57 G C -1.887 172.886 174.900 -0.211 0.000 1.223 57 G CA -0.323 44.638 45.100 -0.232 0.000 0.871 57 G HN 0.829 nan 8.290 nan 0.000 0.492 58 F N -1.152 118.679 119.950 -0.198 0.000 2.643 58 F HA 0.822 5.351 4.527 0.003 0.000 0.314 58 F C -0.935 174.788 175.800 -0.129 0.000 1.096 58 F CA -1.722 56.179 58.000 -0.164 0.000 0.953 58 F CB 1.237 40.162 39.000 -0.124 0.000 1.345 58 F HN 0.405 nan 8.300 nan 0.000 0.468 59 I N 3.571 124.167 120.570 0.043 0.000 2.312 59 I HA 0.326 4.498 4.170 0.004 0.000 0.291 59 I C -2.279 173.882 176.117 0.073 0.000 1.031 59 I CA -2.071 59.205 61.300 -0.040 0.000 1.293 59 I CB 1.136 39.136 38.000 -0.001 0.000 1.403 59 I HN 0.300 nan 8.210 nan 0.000 0.484 60 P HA -0.020 nan 4.420 nan 0.000 0.268 60 P C -0.366 176.880 177.300 -0.089 0.000 1.204 60 P CA 0.461 63.497 63.100 -0.107 0.000 0.768 60 P CB 0.245 31.763 31.700 -0.304 0.000 0.842 61 H N -1.498 117.631 119.070 0.097 0.000 2.886 61 H HA -0.105 4.454 4.556 0.005 0.000 0.294 61 H C 0.228 175.581 175.328 0.042 0.000 1.246 61 H CA 1.183 57.262 56.048 0.051 0.000 1.142 61 H CB -2.518 27.261 29.762 0.029 0.000 1.358 61 H HN 0.555 nan 8.280 nan 0.000 0.406 62 T N -3.150 111.475 114.554 0.119 0.000 2.940 62 T HA 0.587 4.939 4.350 0.004 0.000 0.288 62 T C 0.308 175.043 174.700 0.059 0.000 1.033 62 T CA -0.445 61.705 62.100 0.082 0.000 1.033 62 T CB 3.145 72.052 68.868 0.066 0.000 1.079 62 T HN 0.398 nan 8.240 nan 0.000 0.496 63 C N 2.391 121.717 119.300 0.042 0.000 2.660 63 C HA 0.786 5.248 4.460 0.004 0.000 0.336 63 C C 0.701 175.700 174.990 0.016 0.000 1.058 63 C CA -0.249 58.784 59.018 0.025 0.000 1.368 63 C CB -0.957 26.799 27.740 0.026 0.000 1.884 63 C HN 1.279 nan 8.230 nan 0.000 0.454 64 A N 3.776 126.602 122.820 0.010 0.000 2.296 64 A HA 0.613 4.936 4.320 0.004 0.000 0.276 64 A C 1.561 179.145 177.584 -0.001 0.000 1.356 64 A CA 0.657 52.697 52.037 0.004 0.000 0.825 64 A CB -0.536 18.464 19.000 -0.000 0.000 1.308 64 A HN 1.445 nan 8.150 nan 0.000 0.515 65 G N -0.270 108.527 108.800 -0.005 0.000 2.421 65 G HA2 -0.214 3.749 3.960 0.004 0.000 0.216 65 G HA3 -0.214 3.749 3.960 0.004 0.000 0.216 65 G C 0.746 175.640 174.900 -0.010 0.000 1.171 65 G CA 1.381 46.477 45.100 -0.007 0.000 0.775 65 G HN 0.849 nan 8.290 nan 0.000 0.543 66 D N -0.085 120.307 120.400 -0.014 0.000 2.411 66 D HA 0.147 4.790 4.640 0.004 0.000 0.226 66 D C 1.877 178.168 176.300 -0.014 0.000 0.988 66 D CA 1.226 55.216 54.000 -0.016 0.000 0.938 66 D CB -0.707 40.082 40.800 -0.018 0.000 0.883 66 D HN 0.616 nan 8.370 nan 0.000 0.525 67 G N -0.545 108.249 108.800 -0.010 0.000 2.267 67 G HA2 -0.275 3.688 3.960 0.004 0.000 0.257 67 G HA3 -0.275 3.688 3.960 0.004 0.000 0.257 67 G C -0.090 174.802 174.900 -0.013 0.000 0.998 67 G CA 0.313 45.407 45.100 -0.009 0.000 0.620 67 G HN 0.457 nan 8.290 nan 0.000 0.529 68 D N 1.957 122.346 120.400 -0.018 0.000 2.313 68 D HA 0.485 5.127 4.640 0.004 0.000 0.247 68 D C -2.148 174.137 176.300 -0.025 0.000 1.094 68 D CA -1.209 52.771 54.000 -0.033 0.000 0.925 68 D CB 0.911 41.694 40.800 -0.029 0.000 1.188 68 D HN 0.104 nan 8.370 nan 0.000 0.430 69 P HA -0.010 nan 4.420 nan 0.000 0.270 69 P C -0.290 177.028 177.300 0.030 0.000 1.223 69 P CA -0.333 62.768 63.100 0.001 0.000 0.785 69 P CB 0.552 32.241 31.700 -0.018 0.000 0.923 70 V N 2.841 122.786 119.914 0.052 0.000 2.529 70 V HA 0.013 4.135 4.120 0.004 0.000 0.292 70 V C 0.466 176.582 176.094 0.036 0.000 1.028 70 V CA 0.524 62.844 62.300 0.034 0.000 1.074 70 V CB -0.249 31.590 31.823 0.027 0.000 0.958 70 V HN 0.487 nan 8.190 nan 0.000 0.481 71 D N 3.540 123.942 120.400 0.002 0.000 2.210 71 D HA 0.553 5.195 4.640 0.004 0.000 0.249 71 D C -0.461 175.788 176.300 -0.085 0.000 1.062 71 D CA -0.070 53.886 54.000 -0.073 0.000 0.891 71 D CB 2.153 42.940 40.800 -0.021 0.000 1.186 71 D HN 0.291 nan 8.370 nan 0.000 0.432 72 V N 2.195 122.004 119.914 -0.176 0.000 2.686 72 V HA 0.303 4.425 4.120 0.004 0.000 0.306 72 V C -0.130 175.951 176.094 -0.021 0.000 1.065 72 V CA -0.848 61.412 62.300 -0.066 0.000 0.894 72 V CB 1.873 33.662 31.823 -0.056 0.000 1.004 72 V HN 0.326 nan 8.190 nan 0.000 0.424 73 L N 4.665 125.973 121.223 0.141 0.000 2.265 73 L HA 0.560 4.902 4.340 0.004 0.000 0.288 73 L C -0.422 176.530 176.870 0.138 0.000 1.058 73 L CA -0.456 54.519 54.840 0.226 0.000 0.809 73 L CB 1.488 43.721 42.059 0.291 0.000 1.179 73 L HN 0.418 nan 8.230 nan 0.000 0.429 74 V N 3.346 123.323 119.914 0.105 0.000 2.334 74 V HA 0.489 4.612 4.120 0.004 0.000 0.281 74 V C 0.577 176.698 176.094 0.045 0.000 1.016 74 V CA -0.765 61.566 62.300 0.052 0.000 0.832 74 V CB 1.233 33.062 31.823 0.011 0.000 0.999 74 V HN 0.853 nan 8.190 nan 0.000 0.439 75 A N 4.668 127.499 122.820 0.018 0.000 2.462 75 A HA 0.719 5.041 4.320 0.004 0.000 0.243 75 A C 0.547 178.025 177.584 -0.177 0.000 1.076 75 A CA 0.399 52.425 52.037 -0.018 0.000 0.773 75 A CB 0.328 19.334 19.000 0.011 0.000 1.010 75 A HN 1.284 nan 8.150 nan 0.000 0.493 76 S N 1.511 117.204 115.700 -0.012 0.000 2.625 76 S HA 0.531 5.004 4.470 0.004 0.000 0.271 76 S C 0.339 174.991 174.600 0.088 0.000 1.161 76 S CA -0.845 57.403 58.200 0.080 0.000 0.820 76 S CB 1.226 64.466 63.200 0.067 0.000 1.137 76 S HN 0.643 nan 8.310 nan 0.000 0.470 77 R N -0.746 119.760 120.500 0.009 0.000 2.200 77 R HA 0.296 4.639 4.340 0.004 0.000 0.208 77 R C -0.685 175.151 176.300 -0.773 0.000 1.033 77 R CA 0.967 56.797 56.100 -0.449 0.000 1.000 77 R CB -0.087 29.856 30.300 -0.595 0.000 0.906 77 R HN 0.560 nan 8.270 nan 0.000 0.462 78 F N -0.400 119.550 119.950 -0.000 0.000 2.613 78 F HA 0.374 4.895 4.527 -0.010 0.000 0.310 78 F C -2.290 173.512 175.800 0.004 0.000 1.085 78 F CA -3.349 54.645 58.000 -0.009 0.000 0.945 78 F CB 1.294 40.285 39.000 -0.016 0.000 1.298 78 F HN -0.315 nan 8.300 nan 0.000 0.455 79 P HA 0.176 nan 4.420 nan 0.000 0.268 79 P C -0.939 176.414 177.300 0.088 0.000 1.205 79 P CA -0.087 63.077 63.100 0.107 0.000 0.771 79 P CB 0.637 32.383 31.700 0.077 0.000 0.858 80 V N 4.100 124.045 119.914 0.051 0.000 2.483 80 V HA 0.341 4.464 4.120 0.004 0.000 0.295 80 V C 0.680 176.760 176.094 -0.023 0.000 1.035 80 V CA -0.784 61.526 62.300 0.016 0.000 0.896 80 V CB 1.236 33.065 31.823 0.011 0.000 0.986 80 V HN 0.568 nan 8.190 nan 0.000 0.447 81 M N 2.376 121.946 119.600 -0.051 0.000 2.248 81 M HA 0.418 4.900 4.480 0.004 0.000 0.337 81 M C 0.260 176.467 176.300 -0.156 0.000 1.121 81 M CA 0.324 55.564 55.300 -0.100 0.000 1.155 81 M CB 0.285 32.824 32.600 -0.103 0.000 1.514 81 M HN 0.474 nan 8.290 nan 0.000 0.452 82 S N 1.921 117.464 115.700 -0.262 0.000 2.552 82 S HA 0.371 4.844 4.470 0.004 0.000 0.289 82 S C 1.171 175.496 174.600 -0.459 0.000 1.304 82 S CA 0.548 58.477 58.200 -0.453 0.000 1.063 82 S CB 0.464 63.177 63.200 -0.812 0.000 0.848 82 S HN 1.188 nan 8.310 nan 0.000 0.499 83 G N 1.316 109.920 108.800 -0.326 0.000 2.258 83 G HA2 -0.139 3.823 3.960 0.004 0.000 0.233 83 G HA3 -0.139 3.823 3.960 0.004 0.000 0.233 83 G C 0.186 175.087 174.900 0.002 0.000 1.006 83 G CA -0.136 44.961 45.100 -0.004 0.000 0.620 83 G HN 1.224 nan 8.290 nan 0.000 0.511 84 A N 0.342 123.123 122.820 -0.064 0.000 2.371 84 A HA 0.695 5.018 4.320 0.004 0.000 0.257 84 A C 0.498 178.033 177.584 -0.081 0.000 1.089 84 A CA 0.331 52.332 52.037 -0.060 0.000 0.794 84 A CB 1.015 19.979 19.000 -0.060 0.000 1.029 84 A HN 1.164 nan 8.150 nan 0.000 0.488 85 V N 3.342 123.207 119.914 -0.083 0.000 2.465 85 V HA 0.375 4.498 4.120 0.004 0.000 0.279 85 V C 0.180 176.227 176.094 -0.079 0.000 1.045 85 V CA -0.139 62.097 62.300 -0.107 0.000 0.938 85 V CB 1.003 32.765 31.823 -0.103 0.000 0.986 85 V HN 0.754 nan 8.190 nan 0.000 0.467 86 I N 4.807 125.326 120.570 -0.084 0.000 2.509 86 I HA 0.531 4.703 4.170 0.004 0.000 0.293 86 I C 0.103 176.187 176.117 -0.055 0.000 1.020 86 I CA -0.828 60.438 61.300 -0.055 0.000 1.088 86 I CB 1.459 39.436 38.000 -0.038 0.000 1.267 86 I HN 0.585 nan 8.210 nan 0.000 0.430 87 R N 6.253 126.730 120.500 -0.039 0.000 2.267 87 R HA 0.633 4.975 4.340 0.004 0.000 0.319 87 R C -0.583 175.706 176.300 -0.018 0.000 1.067 87 R CA -0.214 55.866 56.100 -0.032 0.000 0.936 87 R CB 1.075 31.356 30.300 -0.032 0.000 1.006 87 R HN 0.649 nan 8.270 nan 0.000 0.452 88 A N 3.342 126.154 122.820 -0.014 0.000 2.485 88 A HA 0.739 5.062 4.320 0.004 0.000 0.292 88 A C -0.939 176.657 177.584 0.019 0.000 1.147 88 A CA -1.075 50.963 52.037 0.002 0.000 0.750 88 A CB 1.454 20.450 19.000 -0.007 0.000 1.331 88 A HN 0.827 nan 8.150 nan 0.000 0.419 89 R N 0.321 120.842 120.500 0.036 0.000 2.575 89 R HA 0.635 4.977 4.340 0.004 0.000 0.293 89 R C -3.216 173.124 176.300 0.066 0.000 0.983 89 R CA -1.807 54.323 56.100 0.050 0.000 0.887 89 R CB 2.038 32.373 30.300 0.060 0.000 1.184 89 R HN 0.419 nan 8.270 nan 0.000 0.445 90 P HA -0.006 nan 4.420 nan 0.000 0.271 90 P C 0.526 177.897 177.300 0.118 0.000 1.218 90 P CA -0.450 62.708 63.100 0.097 0.000 0.780 90 P CB 1.420 33.171 31.700 0.084 0.000 0.901 91 V N -1.267 118.747 119.914 0.168 0.000 3.398 91 V HA 0.661 4.784 4.120 0.004 0.000 0.298 91 V C 0.413 176.678 176.094 0.285 0.000 1.496 91 V CA 0.557 62.970 62.300 0.188 0.000 1.044 91 V CB 0.064 31.992 31.823 0.175 0.000 0.880 91 V HN 0.787 nan 8.190 nan 0.000 0.443 92 G N -0.833 108.142 108.800 0.293 0.000 2.322 92 G HA2 0.506 4.468 3.960 0.004 0.000 0.295 92 G HA3 0.506 4.468 3.960 0.004 0.000 0.295 92 G C -2.018 173.039 174.900 0.262 0.000 1.369 92 G CA 0.130 45.439 45.100 0.348 0.000 0.821 92 G HN 0.992 nan 8.290 nan 0.000 0.536 93 V N -0.263 119.772 119.914 0.203 0.000 2.851 93 V HA 0.729 4.852 4.120 0.004 0.000 0.307 93 V C -1.467 174.508 176.094 -0.198 0.000 1.129 93 V CA -0.845 61.481 62.300 0.044 0.000 0.932 93 V CB 1.703 33.524 31.823 -0.003 0.000 1.024 93 V HN 1.236 nan 8.190 nan 0.000 0.426 94 L N 7.474 128.397 121.223 -0.500 0.000 2.264 94 L HA 0.684 5.027 4.340 0.004 0.000 0.289 94 L C -0.659 175.889 176.870 -0.537 0.000 1.044 94 L CA 0.288 54.553 54.840 -0.959 0.000 0.807 94 L CB 1.435 42.774 42.059 -1.200 0.000 1.192 94 L HN 0.507 nan 8.230 nan 0.000 0.425 95 V N 7.211 126.852 119.914 -0.456 0.000 2.370 95 V HA 0.539 4.661 4.120 0.004 0.000 0.283 95 V C 0.182 176.133 176.094 -0.237 0.000 1.023 95 V CA -0.276 61.863 62.300 -0.270 0.000 0.857 95 V CB 1.338 33.053 31.823 -0.182 0.000 0.985 95 V HN 0.850 nan 8.190 nan 0.000 0.443 96 M N 3.620 123.111 119.600 -0.181 0.000 2.619 96 M HA 0.529 5.012 4.480 0.004 0.000 0.297 96 M C -1.161 175.116 176.300 -0.039 0.000 1.229 96 M CA -0.704 54.520 55.300 -0.126 0.000 0.860 96 M CB 2.684 35.189 32.600 -0.158 0.000 1.741 96 M HN 0.711 nan 8.290 nan 0.000 0.462 97 H N 0.707 119.713 119.070 -0.106 0.000 2.469 97 H HA 0.528 5.086 4.556 0.004 0.000 0.342 97 H C -1.561 173.721 175.328 -0.075 0.000 1.115 97 H CA -0.259 55.740 56.048 -0.081 0.000 1.204 97 H CB 1.007 30.728 29.762 -0.070 0.000 1.492 97 H HN 0.687 nan 8.280 nan 0.000 0.499 103 D N 2.683 123.028 120.400 -0.092 0.000 2.602 103 D HA 0.362 5.004 4.640 0.004 0.000 0.245 103 D C -1.393 174.825 176.300 -0.136 0.000 1.325 103 D CA -0.410 53.530 54.000 -0.100 0.000 0.952 103 D CB 1.594 42.333 40.800 -0.102 0.000 1.317 103 D HN 0.308 nan 8.370 nan 0.000 0.577 104 V N 1.074 120.915 119.914 -0.122 0.000 2.630 104 V HA 0.779 4.902 4.120 0.004 0.000 0.305 104 V C -0.775 175.219 176.094 -0.167 0.000 1.046 104 V CA -0.637 61.569 62.300 -0.158 0.000 0.934 104 V CB 1.978 33.737 31.823 -0.107 0.000 1.003 104 V HN 0.331 nan 8.190 nan 0.000 0.451 105 K N 4.879 125.142 120.400 -0.228 0.000 2.502 105 K HA 0.535 4.858 4.320 0.004 0.000 0.254 105 K C -0.920 175.629 176.600 -0.085 0.000 0.947 105 K CA -0.653 55.528 56.287 -0.177 0.000 0.834 105 K CB 1.917 34.203 32.500 -0.355 0.000 1.112 105 K HN 0.633 nan 8.250 nan 0.000 0.427 106 I N 3.157 123.721 120.570 -0.010 0.000 2.710 106 I HA 0.026 4.198 4.170 0.004 0.000 0.286 106 I C 0.464 176.653 176.117 0.121 0.000 1.181 106 I CA -0.521 60.810 61.300 0.053 0.000 1.430 106 I CB -0.181 37.845 38.000 0.044 0.000 1.367 106 I HN 0.424 nan 8.210 nan 0.000 0.577 107 L N 6.770 128.119 121.223 0.210 0.000 2.296 107 L HA 0.755 5.097 4.340 0.004 0.000 0.286 107 L C -0.183 176.821 176.870 0.223 0.000 1.023 107 L CA 0.051 55.051 54.840 0.267 0.000 0.812 107 L CB 1.145 43.454 42.059 0.417 0.000 1.223 107 L HN 0.762 nan 8.230 nan 0.000 0.421 108 A N 4.260 127.186 122.820 0.177 0.000 2.527 108 A HA 0.880 5.202 4.320 0.004 0.000 0.293 108 A C -1.229 176.411 177.584 0.093 0.000 1.117 108 A CA -0.094 52.020 52.037 0.129 0.000 0.723 108 A CB 1.813 20.856 19.000 0.072 0.000 1.313 108 A HN 1.158 nan 8.150 nan 0.000 0.411 109 V N -2.571 117.367 119.914 0.041 0.000 3.001 109 V HA 0.831 4.953 4.120 0.004 0.000 0.314 109 V C -3.123 172.940 176.094 -0.051 0.000 1.099 109 V CA -2.826 59.417 62.300 -0.095 0.000 0.989 109 V CB 1.527 33.285 31.823 -0.107 0.000 1.040 109 V HN 0.631 nan 8.190 nan 0.000 0.434 110 P HA 0.222 nan 4.420 nan 0.000 0.269 110 P C 0.219 177.568 177.300 0.082 0.000 1.209 110 P CA 0.301 63.418 63.100 0.028 0.000 0.776 110 P CB 0.215 31.966 31.700 0.085 0.000 0.876 111 T N -1.046 113.539 114.554 0.052 0.000 2.813 111 T HA 0.052 4.404 4.350 0.004 0.000 0.297 111 T C 1.376 176.113 174.700 0.061 0.000 1.036 111 T CA 0.214 62.348 62.100 0.057 0.000 1.044 111 T CB 0.055 68.920 68.868 -0.005 0.000 0.993 111 T HN 0.583 nan 8.240 nan 0.000 0.535 112 H N 0.090 119.199 119.070 0.065 0.000 2.422 112 H HA 0.031 4.589 4.556 0.004 0.000 0.298 112 H C 2.185 177.548 175.328 0.058 0.000 1.098 112 H CA 1.867 57.953 56.048 0.065 0.000 1.315 112 H CB -0.759 29.028 29.762 0.042 0.000 1.382 112 H HN 0.722 nan 8.280 nan 0.000 0.523 113 K N 1.343 121.376 120.400 -0.612 0.000 2.063 113 K HA -0.030 4.292 4.320 0.004 0.000 0.208 113 K C 2.366 178.899 176.600 -0.112 0.000 1.048 113 K CA 1.718 57.783 56.287 -0.370 0.000 0.928 113 K CB -0.953 31.336 32.500 -0.351 0.000 0.713 113 K HN 0.328 nan 8.250 nan 0.000 0.442 114 V N 0.348 120.228 119.914 -0.056 0.000 2.426 114 V HA 0.085 4.208 4.120 0.004 0.000 0.242 114 V C 0.325 176.466 176.094 0.078 0.000 1.036 114 V CA 1.030 63.338 62.300 0.013 0.000 1.044 114 V CB 0.228 32.062 31.823 0.018 0.000 0.688 114 V HN 0.721 nan 8.190 nan 0.000 0.462 115 D N -1.415 119.062 120.400 0.129 0.000 2.891 115 D HA 0.230 4.873 4.640 0.004 0.000 0.224 115 D C 0.403 176.833 176.300 0.216 0.000 1.321 115 D CA -0.337 53.777 54.000 0.190 0.000 0.929 115 D CB 1.714 42.681 40.800 0.278 0.000 1.551 115 D HN 0.070 nan 8.370 nan 0.000 0.574 116 Q N 2.150 122.051 119.800 0.167 0.000 2.472 116 Q HA -0.107 4.235 4.340 0.004 0.000 0.208 116 Q C 0.994 177.049 176.000 0.092 0.000 0.958 116 Q CA 0.316 56.202 55.803 0.139 0.000 0.932 116 Q CB 0.330 29.127 28.738 0.099 0.000 1.007 116 Q HN 0.621 nan 8.270 nan 0.000 0.508 117 Y N 0.197 120.465 120.300 -0.054 0.000 2.193 117 Y HA -0.291 4.266 4.550 0.010 0.000 0.285 117 Y C 0.964 176.672 175.900 -0.320 0.000 1.166 117 Y CA 1.654 59.603 58.100 -0.251 0.000 1.181 117 Y CB 0.014 38.199 38.460 -0.458 0.000 0.976 117 Y HN 0.085 nan 8.280 nan 0.000 0.520 118 Y N -0.400 119.987 120.300 0.145 0.000 2.468 118 Y HA 0.051 4.601 4.550 0.001 0.000 0.268 118 Y C 1.716 177.597 175.900 -0.031 0.000 1.177 118 Y CA -0.164 57.968 58.100 0.053 0.000 1.265 118 Y CB -0.516 38.025 38.460 0.135 0.000 1.103 118 Y HN 0.120 nan 8.280 nan 0.000 0.522 119 N N 1.249 119.987 118.700 0.063 0.000 2.132 119 N HA -0.224 4.519 4.740 0.004 0.000 0.191 119 N C 1.427 176.915 175.510 -0.036 0.000 1.015 119 N CA 1.776 54.840 53.050 0.022 0.000 0.864 119 N CB -0.465 38.016 38.487 -0.011 0.000 1.006 119 N HN 0.549 nan 8.380 nan 0.000 0.430 120 N N 0.558 119.200 118.700 -0.095 0.000 2.461 120 N HA -0.065 4.678 4.740 0.004 0.000 0.188 120 N C -0.278 175.144 175.510 -0.146 0.000 1.134 120 N CA 0.221 53.196 53.050 -0.125 0.000 0.878 120 N CB -0.068 38.320 38.487 -0.164 0.000 0.972 120 N HN 0.108 nan 8.380 nan 0.000 0.456 121 I N 1.427 121.911 120.570 -0.142 0.000 2.281 121 I HA 0.191 4.363 4.170 0.004 0.000 0.293 121 I C 0.580 176.627 176.117 -0.116 0.000 1.085 121 I CA -0.118 61.047 61.300 -0.224 0.000 1.257 121 I CB 1.268 39.036 38.000 -0.386 0.000 1.430 121 I HN -0.010 nan 8.210 nan 0.000 0.489 122 K N 2.960 123.295 120.400 -0.108 0.000 2.367 122 K HA 0.219 4.542 4.320 0.004 0.000 0.195 122 K C 0.041 176.620 176.600 -0.033 0.000 1.060 122 K CA 0.184 56.440 56.287 -0.052 0.000 1.022 122 K CB 0.789 33.259 32.500 -0.050 0.000 0.894 122 K HN 0.563 nan 8.250 nan 0.000 0.540 123 D N -1.331 119.024 120.400 -0.075 0.000 2.609 123 D HA 0.091 4.734 4.640 0.004 0.000 0.239 123 D C 0.761 177.000 176.300 -0.102 0.000 1.229 123 D CA -0.663 53.303 54.000 -0.057 0.000 0.808 123 D CB 0.840 41.563 40.800 -0.128 0.000 1.448 123 D HN -0.063 nan 8.370 nan 0.000 0.433 124 Y N 1.018 121.341 120.300 0.038 0.000 2.207 124 Y HA -0.089 4.463 4.550 0.003 0.000 0.287 124 Y C 1.802 177.692 175.900 -0.016 0.000 1.156 124 Y CA 1.676 59.800 58.100 0.040 0.000 1.182 124 Y CB -1.088 37.350 38.460 -0.038 0.000 0.979 124 Y HN 0.215 nan 8.280 nan 0.000 0.521 125 S N -0.641 114.449 115.700 -1.017 0.000 2.507 125 S HA -0.159 4.313 4.470 0.004 0.000 0.235 125 S C 1.146 175.591 174.600 -0.260 0.000 0.988 125 S CA 0.978 58.802 58.200 -0.628 0.000 0.944 125 S CB -0.458 62.321 63.200 -0.701 0.000 0.762 125 S HN 0.524 nan 8.310 nan 0.000 0.526 126 D N 0.802 121.056 120.400 -0.244 0.000 2.312 126 D HA 0.162 4.804 4.640 0.004 0.000 0.211 126 D C 0.125 176.324 176.300 -0.167 0.000 0.964 126 D CA 0.286 54.163 54.000 -0.205 0.000 0.877 126 D CB -0.208 40.440 40.800 -0.253 0.000 0.924 126 D HN 0.431 nan 8.370 nan 0.000 0.515 127 F N 0.866 120.814 119.950 -0.003 0.000 2.450 127 F HA 0.194 4.724 4.527 0.005 0.000 0.339 127 F C -1.516 174.317 175.800 0.054 0.000 1.146 127 F CA -2.142 55.905 58.000 0.078 0.000 1.267 127 F CB 0.163 39.302 39.000 0.232 0.000 1.178 127 F HN -0.281 nan 8.300 nan 0.000 0.585 128 P HA -0.073 nan 4.420 nan 0.000 0.264 128 P C 0.626 178.043 177.300 0.194 0.000 1.183 128 P CA 0.235 63.456 63.100 0.201 0.000 0.763 128 P CB 0.752 32.560 31.700 0.181 0.000 0.807 129 V N 3.162 123.146 119.914 0.118 0.000 2.490 129 V HA -0.251 3.872 4.120 0.004 0.000 0.250 129 V C 2.001 178.158 176.094 0.105 0.000 1.061 129 V CA 2.745 65.099 62.300 0.091 0.000 1.064 129 V CB -1.025 30.843 31.823 0.076 0.000 0.670 129 V HN 0.729 nan 8.190 nan 0.000 0.461 130 S N -0.312 115.460 115.700 0.121 0.000 2.383 130 S HA -0.260 4.213 4.470 0.004 0.000 0.229 130 S C 1.956 176.651 174.600 0.159 0.000 1.030 130 S CA 1.823 60.095 58.200 0.120 0.000 1.002 130 S CB -0.844 62.419 63.200 0.105 0.000 0.829 130 S HN 0.640 nan 8.310 nan 0.000 0.467 131 F N 2.710 122.664 119.950 0.007 0.000 2.113 131 F HA 0.165 4.693 4.527 0.002 0.000 0.297 131 F C 1.948 177.727 175.800 -0.036 0.000 1.103 131 F CA 0.694 58.668 58.000 -0.043 0.000 1.248 131 F CB -0.657 38.279 39.000 -0.106 0.000 0.999 131 F HN 0.122 nan 8.300 nan 0.000 0.475 132 L N 0.174 121.296 121.223 -0.167 0.000 2.042 132 L HA -0.284 4.058 4.340 0.004 0.000 0.210 132 L C 2.231 179.161 176.870 0.099 0.000 1.076 132 L CA 1.461 56.148 54.840 -0.255 0.000 0.749 132 L CB -0.946 40.876 42.059 -0.394 0.000 0.893 132 L HN 0.165 nan 8.230 nan 0.000 0.432 133 N N -0.700 118.069 118.700 0.114 0.000 2.188 133 N HA -0.166 4.576 4.740 0.004 0.000 0.184 133 N C 2.076 177.677 175.510 0.152 0.000 1.018 133 N CA 1.443 54.601 53.050 0.180 0.000 0.858 133 N CB -0.283 38.290 38.487 0.143 0.000 0.989 133 N HN 0.159 nan 8.380 nan 0.000 0.426 134 S N 0.607 116.342 115.700 0.059 0.000 2.382 134 S HA 0.023 4.495 4.470 0.004 0.000 0.228 134 S C 1.968 176.590 174.600 0.036 0.000 1.027 134 S CA 0.586 58.798 58.200 0.020 0.000 0.991 134 S CB -0.155 63.039 63.200 -0.010 0.000 0.823 134 S HN 0.208 nan 8.310 nan 0.000 0.469 135 I N 1.626 122.186 120.570 -0.017 0.000 2.202 135 I HA -0.164 4.009 4.170 0.004 0.000 0.242 135 I C 2.707 178.967 176.117 0.239 0.000 1.091 135 I CA 1.468 62.806 61.300 0.062 0.000 1.368 135 I CB -0.450 37.609 38.000 0.098 0.000 1.058 135 I HN 0.423 nan 8.210 nan 0.000 0.410 136 S N -0.439 115.417 115.700 0.260 0.000 2.383 136 S HA -0.266 4.206 4.470 0.004 0.000 0.227 136 S C 2.099 176.780 174.600 0.135 0.000 1.026 136 S CA 1.064 59.360 58.200 0.160 0.000 0.981 136 S CB -0.810 62.448 63.200 0.097 0.000 0.818 136 S HN 0.499 nan 8.310 nan 0.000 0.472 137 H N 0.993 120.124 119.070 0.102 0.000 2.319 137 H HA -0.138 4.420 4.556 0.003 0.000 0.299 137 H C 1.889 177.277 175.328 0.100 0.000 1.092 137 H CA 1.908 58.050 56.048 0.157 0.000 1.302 137 H CB -0.627 29.261 29.762 0.209 0.000 1.373 137 H HN 0.522 nan 8.280 nan 0.000 0.497 138 F N 0.675 120.627 119.950 0.005 0.000 2.043 138 F HA -0.263 4.268 4.527 0.006 0.000 0.297 138 F C 2.087 177.570 175.800 -0.528 0.000 1.121 138 F CA 1.892 59.690 58.000 -0.336 0.000 1.199 138 F CB -0.770 37.817 39.000 -0.688 0.000 0.968 138 F HN 0.038 nan 8.300 nan 0.000 0.478 139 F N 0.289 120.043 119.950 -0.328 0.000 2.407 139 F HA -0.096 4.435 4.527 0.006 0.000 0.299 139 F C 2.402 178.074 175.800 -0.214 0.000 1.097 139 F CA 1.430 59.182 58.000 -0.412 0.000 1.422 139 F CB -1.174 37.700 39.000 -0.210 0.000 1.067 139 F HN -0.064 nan 8.300 nan 0.000 0.539 140 T N -0.712 113.710 114.554 -0.221 0.000 2.770 140 T HA -0.118 4.234 4.350 0.004 0.000 0.263 140 T C 1.352 175.712 174.700 -0.566 0.000 1.039 140 T CA 1.311 63.098 62.100 -0.521 0.000 1.142 140 T CB -0.348 67.906 68.868 -1.024 0.000 0.868 140 T HN 0.078 nan 8.240 nan 0.000 0.435 141 F N 0.324 120.127 119.950 -0.246 0.000 2.704 141 F HA 0.331 4.859 4.527 0.003 0.000 0.304 141 F C 0.815 176.482 175.800 -0.221 0.000 1.094 141 F CA -1.866 55.974 58.000 -0.265 0.000 1.275 141 F CB -0.485 38.261 39.000 -0.423 0.000 1.073 141 F HN 0.287 nan 8.300 nan 0.000 0.586 152 S N 3.395 119.057 115.700 -0.065 0.000 2.605 152 S HA 0.793 5.265 4.470 0.004 0.000 0.308 152 S C -1.024 173.532 174.600 -0.074 0.000 1.113 152 S CA -0.430 57.734 58.200 -0.060 0.000 1.049 152 S CB 1.627 64.826 63.200 -0.001 0.000 1.001 152 S HN 1.934 nan 8.310 nan 0.000 0.480 153 V N 5.069 124.916 119.914 -0.111 0.000 2.385 153 V HA 0.556 4.679 4.120 0.004 0.000 0.269 153 V C 1.238 177.265 176.094 -0.111 0.000 1.043 153 V CA 0.873 63.093 62.300 -0.134 0.000 0.906 153 V CB 0.580 32.311 31.823 -0.152 0.000 0.995 153 V HN 1.134 nan 8.190 nan 0.000 0.467 154 E N 4.495 124.621 120.200 -0.123 0.000 2.158 154 E HA 0.396 4.748 4.350 0.004 0.000 0.191 154 E C 1.122 177.659 176.600 -0.106 0.000 0.982 154 E CA 1.141 57.482 56.400 -0.098 0.000 0.823 154 E CB -0.197 29.450 29.700 -0.088 0.000 0.766 154 E HN 1.870 nan 8.360 nan 0.000 0.468 155 G N -1.933 106.750 108.800 -0.195 0.000 2.331 155 G HA2 0.148 4.110 3.960 0.004 0.000 0.402 155 G HA3 0.148 4.110 3.960 0.004 0.000 0.402 155 G C -1.289 173.383 174.900 -0.380 0.000 1.275 155 G CA -0.544 44.436 45.100 -0.200 0.000 1.003 155 G HN 0.444 nan 8.290 nan 0.000 0.500 156 W N 0.728 121.910 121.300 -0.196 0.000 2.381 156 W HA 0.680 5.341 4.660 0.002 0.000 0.329 156 W C 0.529 176.819 176.519 -0.381 0.000 1.157 156 W CA 0.548 57.626 57.345 -0.445 0.000 1.240 156 W CB 1.561 30.498 29.460 -0.871 0.000 1.199 156 W HN 0.992 nan 8.180 nan 0.000 0.579 157 K N 1.454 121.776 120.400 -0.130 0.000 2.444 157 K HA 0.575 4.898 4.320 0.004 0.000 0.252 157 K C -0.708 175.974 176.600 0.137 0.000 0.993 157 K CA -0.768 55.535 56.287 0.026 0.000 0.847 157 K CB 0.639 33.152 32.500 0.022 0.000 1.340 157 K HN 0.563 nan 8.250 nan 0.000 0.446 158 D N -0.535 120.038 120.400 0.288 0.000 2.411 158 D HA 0.172 4.814 4.640 0.004 0.000 0.251 158 D C 1.134 177.587 176.300 0.256 0.000 1.201 158 D CA 0.086 54.323 54.000 0.396 0.000 0.996 158 D CB 0.943 41.909 40.800 0.276 0.000 1.101 158 D HN 0.351 nan 8.370 nan 0.000 0.504 159 V N 0.392 120.443 119.914 0.228 0.000 2.380 159 V HA -0.280 3.842 4.120 0.004 0.000 0.251 159 V C 1.816 177.976 176.094 0.110 0.000 1.063 159 V CA 2.850 65.245 62.300 0.158 0.000 1.055 159 V CB -0.874 31.021 31.823 0.119 0.000 0.657 159 V HN 0.762 nan 8.190 nan 0.000 0.455 160 T N -0.154 114.458 114.554 0.096 0.000 2.777 160 T HA -0.136 4.217 4.350 0.004 0.000 0.266 160 T C 1.860 176.599 174.700 0.065 0.000 1.040 160 T CA 1.700 63.842 62.100 0.070 0.000 1.141 160 T CB -0.259 68.645 68.868 0.060 0.000 0.868 160 T HN 0.417 nan 8.240 nan 0.000 0.444 161 V N 1.772 121.731 119.914 0.076 0.000 2.343 161 V HA -0.155 3.967 4.120 0.004 0.000 0.247 161 V C 2.894 179.020 176.094 0.053 0.000 1.051 161 V CA 1.634 63.969 62.300 0.058 0.000 1.036 161 V CB -1.221 30.637 31.823 0.059 0.000 0.654 161 V HN 0.523 nan 8.190 nan 0.000 0.451 162 A N -0.308 122.555 122.820 0.071 0.000 1.902 162 A HA -0.241 4.082 4.320 0.004 0.000 0.217 162 A C 2.184 179.799 177.584 0.052 0.000 1.181 162 A CA 1.852 53.928 52.037 0.065 0.000 0.623 162 A CB -0.477 18.581 19.000 0.097 0.000 0.818 162 A HN 0.611 nan 8.150 nan 0.000 0.443 163 E N -0.324 119.909 120.200 0.056 0.000 2.110 163 E HA -0.185 4.168 4.350 0.004 0.000 0.193 163 E C 2.493 179.114 176.600 0.035 0.000 0.988 163 E CA 1.689 58.116 56.400 0.045 0.000 0.804 163 E CB -0.224 29.504 29.700 0.046 0.000 0.745 163 E HN 0.665 nan 8.360 nan 0.000 0.458 164 K N 1.149 121.570 120.400 0.034 0.000 2.062 164 K HA -0.060 4.262 4.320 0.004 0.000 0.205 164 K C 1.948 178.561 176.600 0.022 0.000 1.051 164 K CA 1.078 57.381 56.287 0.027 0.000 0.941 164 K CB -1.045 31.471 32.500 0.027 0.000 0.719 164 K HN 0.037 nan 8.250 nan 0.000 0.440 165 L N -0.067 121.169 121.223 0.022 0.000 2.042 165 L HA -0.125 4.217 4.340 0.004 0.000 0.210 165 L C 2.718 179.598 176.870 0.018 0.000 1.076 165 L CA 1.378 56.227 54.840 0.015 0.000 0.749 165 L CB -0.438 41.626 42.059 0.010 0.000 0.893 165 L HN 0.303 nan 8.230 nan 0.000 0.432 166 I N -0.560 120.023 120.570 0.023 0.000 2.252 166 I HA -0.303 3.869 4.170 0.004 0.000 0.245 166 I C 2.399 178.530 176.117 0.024 0.000 1.102 166 I CA 1.217 62.532 61.300 0.024 0.000 1.385 166 I CB -0.182 37.834 38.000 0.027 0.000 1.064 166 I HN 0.197 nan 8.210 nan 0.000 0.414 167 L N 0.258 121.495 121.223 0.023 0.000 2.046 167 L HA -0.208 4.134 4.340 0.004 0.000 0.208 167 L C 2.766 179.647 176.870 0.019 0.000 1.077 167 L CA 1.786 56.639 54.840 0.022 0.000 0.747 167 L CB -0.708 41.363 42.059 0.020 0.000 0.896 167 L HN 0.389 nan 8.230 nan 0.000 0.432 168 S N -0.129 115.582 115.700 0.018 0.000 2.447 168 S HA -0.069 4.403 4.470 0.004 0.000 0.233 168 S C 1.833 176.443 174.600 0.016 0.000 1.006 168 S CA 0.716 58.925 58.200 0.015 0.000 0.957 168 S CB -0.187 63.020 63.200 0.012 0.000 0.773 168 S HN 0.336 nan 8.310 nan 0.000 0.507 169 A N 0.591 123.423 122.820 0.019 0.000 2.251 169 A HA 0.506 4.828 4.320 0.004 0.000 0.209 169 A C 0.945 178.547 177.584 0.031 0.000 1.187 169 A CA -0.298 51.753 52.037 0.023 0.000 0.823 169 A CB -0.298 18.716 19.000 0.024 0.000 0.846 169 A HN 0.526 nan 8.150 nan 0.000 0.486 170 L N 0.000 121.241 121.223 0.029 0.000 2.949 170 L HA 0.000 4.342 4.340 0.004 0.000 0.249 170 L CA 0.000 54.861 54.840 0.034 0.000 0.813 170 L CB 0.000 42.076 42.059 0.029 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502