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 3i8g_1_F DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.880 174.900 -0.033 0.000 0.946 2 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 3 N N 0.386 119.065 118.700 -0.034 0.000 2.946 3 N HA 0.126 4.866 4.740 0.000 0.000 0.245 3 N C -0.136 175.345 175.510 -0.047 0.000 1.492 3 N CA -0.105 52.921 53.050 -0.041 0.000 1.365 3 N CB -0.154 38.310 38.487 -0.038 0.000 0.872 3 N HN 0.035 nan 8.380 nan 0.000 0.966 4 K N 2.027 122.404 120.400 -0.040 0.000 4.483 4 K HA -0.148 4.172 4.320 0.000 0.000 0.487 4 K C 0.296 176.854 176.600 -0.072 0.000 1.159 4 K CA 0.297 56.559 56.287 -0.041 0.000 1.030 4 K CB -0.799 31.695 32.500 -0.009 0.000 1.904 4 K HN 0.529 nan 8.250 nan 0.000 0.278 5 I N 1.096 121.600 120.570 -0.111 0.000 2.836 5 I HA 0.016 4.186 4.170 0.000 0.000 0.285 5 I C 0.716 176.803 176.117 -0.050 0.000 1.174 5 I CA 0.045 61.288 61.300 -0.096 0.000 1.405 5 I CB 0.208 38.125 38.000 -0.138 0.000 1.385 5 I HN 0.550 nan 8.210 nan 0.000 0.594 6 H N 7.520 126.496 119.070 -0.157 0.000 3.216 6 H HA 0.019 4.575 4.556 0.000 0.000 0.283 6 H C -1.318 173.903 175.328 -0.178 0.000 0.921 6 H CA -0.712 55.186 56.048 -0.250 0.000 1.419 6 H CB 0.702 30.338 29.762 -0.210 0.000 1.460 6 H HN 0.496 nan 8.280 nan 0.000 0.553 7 P HA -0.271 nan 4.420 nan 0.000 0.216 7 P C 1.399 178.713 177.300 0.023 0.000 1.154 7 P CA 1.205 64.327 63.100 0.037 0.000 0.865 7 P CB 0.350 32.007 31.700 -0.070 0.000 0.789 8 I N 0.485 120.977 120.570 -0.129 0.000 2.094 8 I HA -0.121 4.049 4.170 0.000 0.000 0.234 8 I C 2.871 178.876 176.117 -0.186 0.000 1.063 8 I CA 1.977 63.167 61.300 -0.184 0.000 1.328 8 I CB -2.403 35.407 38.000 -0.318 0.000 1.058 8 I HN 0.032 nan 8.210 nan 0.000 0.400 9 G N 0.410 109.047 108.800 -0.273 0.000 2.545 9 G HA2 -0.347 3.613 3.960 0.000 0.000 0.222 9 G HA3 -0.347 3.613 3.960 0.000 0.000 0.222 9 G C 1.541 176.424 174.900 -0.028 0.000 1.126 9 G CA 0.746 45.741 45.100 -0.175 0.000 0.754 9 G HN 0.354 nan 8.290 nan 0.000 0.583 10 F N 0.790 120.671 119.950 -0.115 0.000 2.816 10 F HA 0.302 4.829 4.527 0.000 0.000 0.302 10 F C 2.199 177.966 175.800 -0.055 0.000 1.178 10 F CA 0.061 58.022 58.000 -0.065 0.000 1.421 10 F CB 0.251 39.235 39.000 -0.027 0.000 1.114 10 F HN -0.048 nan 8.300 nan 0.000 0.573 11 R N -0.791 119.629 120.500 -0.134 0.000 2.215 11 R HA 0.187 4.527 4.340 0.000 0.000 0.190 11 R C 2.243 178.445 176.300 -0.164 0.000 0.968 11 R CA 0.491 56.486 56.100 -0.175 0.000 1.122 11 R CB -0.840 29.412 30.300 -0.081 0.000 1.151 11 R HN 0.276 nan 8.270 nan 0.000 0.582 12 L N 0.565 121.676 121.223 -0.188 0.000 2.324 12 L HA -0.363 3.977 4.340 0.000 0.000 0.237 12 L C 2.317 179.128 176.870 -0.098 0.000 1.137 12 L CA 2.216 56.915 54.840 -0.235 0.000 0.855 12 L CB -1.566 40.204 42.059 -0.482 0.000 0.961 12 L HN 0.406 nan 8.230 nan 0.000 0.446 13 G N -0.712 108.037 108.800 -0.085 0.000 2.545 13 G HA2 -0.240 3.720 3.960 0.000 0.000 0.222 13 G HA3 -0.240 3.720 3.960 0.000 0.000 0.222 13 G C 0.678 175.580 174.900 0.004 0.000 1.126 13 G CA 1.255 46.352 45.100 -0.003 0.000 0.754 13 G HN 0.426 nan 8.290 nan 0.000 0.583 14 I N -2.940 117.605 120.570 -0.040 0.000 3.006 14 I HA 0.412 4.582 4.170 0.000 0.000 0.306 14 I C 0.760 176.863 176.117 -0.024 0.000 1.250 14 I CA 0.110 61.397 61.300 -0.021 0.000 0.996 14 I CB 1.709 39.687 38.000 -0.037 0.000 1.261 14 I HN 0.277 nan 8.210 nan 0.000 0.442 15 T N 1.969 116.525 114.554 0.003 0.000 14.092 15 T HA -0.301 4.049 4.350 0.000 0.000 0.419 15 T C 0.106 174.816 174.700 0.017 0.000 1.441 15 T CA 0.846 62.953 62.100 0.012 0.000 2.334 15 T CB -0.916 67.957 68.868 0.008 0.000 2.762 15 T HN 0.806 nan 8.240 nan 0.000 0.298 16 R N 4.220 124.721 120.500 0.001 0.000 2.488 16 R HA 0.313 4.653 4.340 0.000 0.000 0.317 16 R C -0.969 175.330 176.300 -0.001 0.000 0.941 16 R CA 0.688 56.787 56.100 -0.003 0.000 1.076 16 R CB -0.338 29.941 30.300 -0.035 0.000 0.917 16 R HN 0.497 nan 8.270 nan 0.000 0.407 17 D N 3.270 123.702 120.400 0.053 0.000 2.181 17 D HA 0.193 4.833 4.640 0.000 0.000 0.248 17 D C -0.196 176.206 176.300 0.169 0.000 1.020 17 D CA -0.258 53.823 54.000 0.136 0.000 0.891 17 D CB 0.484 41.382 40.800 0.163 0.000 1.187 17 D HN 0.376 nan 8.370 nan 0.000 0.443 18 W N 1.231 122.536 121.300 0.009 0.000 2.826 18 W HA -0.170 4.490 4.660 0.000 0.000 0.314 18 W C 1.133 177.667 176.519 0.024 0.000 0.982 18 W CA 1.045 58.398 57.345 0.014 0.000 1.255 18 W CB 0.440 29.908 29.460 0.012 0.000 1.139 18 W HN 0.551 nan 8.180 nan 0.000 0.546 19 E N 1.588 121.918 120.200 0.217 0.000 2.499 19 E HA 0.154 4.504 4.350 0.000 0.000 0.207 19 E C -0.637 176.087 176.600 0.207 0.000 1.034 19 E CA 0.112 56.599 56.400 0.145 0.000 1.098 19 E CB 0.156 29.893 29.700 0.062 0.000 1.148 19 E HN 0.233 nan 8.360 nan 0.000 0.447 20 S N 0.223 116.110 115.700 0.313 0.000 2.354 20 S HA 0.221 4.691 4.470 0.000 0.000 0.306 20 S C -1.484 173.302 174.600 0.310 0.000 0.900 20 S CA -0.691 57.722 58.200 0.354 0.000 0.921 20 S CB 0.327 63.774 63.200 0.411 0.000 1.209 20 S HN 0.249 nan 8.310 nan 0.000 0.433 21 R N 4.318 124.994 120.500 0.294 0.000 2.343 21 R HA 0.769 5.109 4.340 0.000 0.000 0.320 21 R C -1.023 175.450 176.300 0.289 0.000 0.956 21 R CA -0.638 55.527 56.100 0.109 0.000 0.836 21 R CB 1.211 31.555 30.300 0.073 0.000 1.151 21 R HN 0.648 nan 8.270 nan 0.000 0.450 22 W N 2.961 124.183 121.300 -0.131 0.000 4.494 22 W HA 0.012 4.672 4.660 0.000 0.000 0.240 22 W C -2.480 173.948 176.519 -0.152 0.000 1.339 22 W CA -1.195 56.080 57.345 -0.117 0.000 1.375 22 W CB -1.049 28.334 29.460 -0.127 0.000 1.084 22 W HN 0.540 nan 8.180 nan 0.000 0.538 23 Y N 4.138 124.368 120.300 -0.116 0.000 2.316 23 Y HA 0.644 5.194 4.550 0.000 0.000 0.331 23 Y C -0.587 175.272 175.900 -0.069 0.000 1.083 23 Y CA 0.052 58.032 58.100 -0.200 0.000 1.206 23 Y CB 1.100 39.493 38.460 -0.113 0.000 1.195 23 Y HN 0.626 nan 8.280 nan 0.000 0.497 24 A N 5.298 127.348 122.820 -1.283 0.000 2.359 24 A HA 0.637 4.957 4.320 0.000 0.000 0.303 24 A C 0.148 177.183 177.584 -0.916 0.000 1.066 24 A CA -0.344 51.181 52.037 -0.855 0.000 0.730 24 A CB 0.380 19.207 19.000 -0.288 0.000 1.211 24 A HN 1.174 nan 8.150 nan 0.000 0.439 25 G N 1.101 109.540 108.800 -0.601 0.000 2.647 25 G HA2 0.257 4.217 3.960 0.000 0.000 0.234 25 G HA3 0.257 4.217 3.960 0.000 0.000 0.234 25 G C 0.754 175.661 174.900 0.012 0.000 1.252 25 G CA 0.037 45.072 45.100 -0.109 0.000 0.846 25 G HN 1.023 nan 8.290 nan 0.000 0.589 26 K N -0.079 120.380 120.400 0.097 0.000 2.664 26 K HA -0.072 4.248 4.320 0.000 0.000 0.193 26 K C 1.482 178.135 176.600 0.089 0.000 1.028 26 K CA 1.213 57.555 56.287 0.092 0.000 1.005 26 K CB -0.080 32.466 32.500 0.076 0.000 0.815 26 K HN 0.655 nan 8.250 nan 0.000 0.496 27 K N 0.506 120.960 120.400 0.089 0.000 2.099 27 K HA -0.055 4.265 4.320 0.000 0.000 0.203 27 K C 0.812 177.502 176.600 0.151 0.000 1.047 27 K CA 0.621 56.966 56.287 0.096 0.000 0.963 27 K CB 0.082 32.623 32.500 0.069 0.000 0.759 27 K HN 0.139 nan 8.250 nan 0.000 0.451 28 Q N -0.862 119.034 119.800 0.161 0.000 2.057 28 Q HA 0.188 4.528 4.340 0.000 0.000 0.216 28 Q C 0.691 176.863 176.000 0.287 0.000 0.788 28 Q CA -0.375 55.581 55.803 0.254 0.000 1.053 28 Q CB -0.154 28.683 28.738 0.166 0.000 1.210 28 Q HN 0.331 nan 8.270 nan 0.000 0.455 29 Y N 1.803 122.155 120.300 0.086 0.000 2.151 29 Y HA -0.332 4.218 4.550 0.000 0.000 0.284 29 Y C 2.376 178.355 175.900 0.133 0.000 1.166 29 Y CA 1.775 59.919 58.100 0.073 0.000 1.163 29 Y CB 0.304 38.722 38.460 -0.069 0.000 0.974 29 Y HN 0.205 nan 8.280 nan 0.000 0.511 30 R N -0.558 120.141 120.500 0.332 0.000 2.088 30 R HA -0.229 4.112 4.340 0.000 0.000 0.232 30 R C 2.224 178.602 176.300 0.130 0.000 1.136 30 R CA 2.111 58.302 56.100 0.151 0.000 0.926 30 R CB -0.719 29.554 30.300 -0.046 0.000 0.837 30 R HN 0.448 nan 8.270 nan 0.000 0.429 31 H N 0.596 119.751 119.070 0.143 0.000 2.289 31 H HA -0.170 4.387 4.556 0.000 0.000 0.296 31 H C 2.274 177.658 175.328 0.093 0.000 1.091 31 H CA 2.123 58.228 56.048 0.095 0.000 1.274 31 H CB -0.312 29.487 29.762 0.063 0.000 1.364 31 H HN 0.274 nan 8.280 nan 0.000 0.490 32 L N -0.104 121.275 121.223 0.259 0.000 2.027 32 L HA -0.173 4.167 4.340 0.000 0.000 0.206 32 L C 2.744 179.710 176.870 0.160 0.000 1.074 32 L CA 0.491 55.397 54.840 0.109 0.000 0.745 32 L CB -0.528 41.577 42.059 0.076 0.000 0.898 32 L HN 0.111 nan 8.230 nan 0.000 0.433 33 L N 0.523 122.014 121.223 0.446 0.000 1.951 33 L HA -0.269 4.071 4.340 0.000 0.000 0.222 33 L C 2.447 179.470 176.870 0.255 0.000 1.078 33 L CA 1.893 57.021 54.840 0.480 0.000 0.778 33 L CB -0.807 41.572 42.059 0.532 0.000 0.893 33 L HN 0.171 nan 8.230 nan 0.000 0.436 34 L N -0.257 121.081 121.223 0.191 0.000 2.302 34 L HA -0.291 4.049 4.340 0.000 0.000 0.218 34 L C 2.259 179.178 176.870 0.081 0.000 1.100 34 L CA 2.249 57.158 54.840 0.116 0.000 0.774 34 L CB -0.902 41.207 42.059 0.084 0.000 0.896 34 L HN 0.627 nan 8.230 nan 0.000 0.439 35 E N -0.668 119.570 120.200 0.062 0.000 2.008 35 E HA -0.207 4.144 4.350 0.000 0.000 0.191 35 E C 1.728 178.324 176.600 -0.007 0.000 0.986 35 E CA 1.263 57.664 56.400 0.001 0.000 0.807 35 E CB -0.130 29.529 29.700 -0.067 0.000 0.766 35 E HN 0.590 nan 8.360 nan 0.000 0.450 36 D N 0.173 120.563 120.400 -0.016 0.000 2.228 36 D HA -0.201 4.439 4.640 0.000 0.000 0.203 36 D C 1.920 178.252 176.300 0.052 0.000 0.988 36 D CA 0.955 54.958 54.000 0.005 0.000 0.864 36 D CB -0.035 40.806 40.800 0.068 0.000 0.928 36 D HN 0.154 nan 8.370 nan 0.000 0.469 37 Q N 0.959 120.804 119.800 0.076 0.000 2.008 37 Q HA -0.067 4.273 4.340 0.000 0.000 0.196 37 Q C 2.132 178.159 176.000 0.046 0.000 0.973 37 Q CA 1.229 57.076 55.803 0.073 0.000 0.826 37 Q CB -0.189 28.602 28.738 0.090 0.000 0.894 37 Q HN 0.353 nan 8.270 nan 0.000 0.439 38 R N 0.006 120.529 120.500 0.038 0.000 2.200 38 R HA -0.128 4.213 4.340 0.000 0.000 0.234 38 R C 1.876 178.185 176.300 0.015 0.000 1.127 38 R CA 1.594 57.709 56.100 0.025 0.000 0.989 38 R CB -0.698 29.615 30.300 0.022 0.000 0.869 38 R HN 0.317 nan 8.270 nan 0.000 0.459 39 I N 1.044 121.620 120.570 0.010 0.000 2.162 39 I HA -0.159 4.011 4.170 0.000 0.000 0.238 39 I C 2.537 178.660 176.117 0.009 0.000 1.076 39 I CA 1.140 62.440 61.300 -0.000 0.000 1.353 39 I CB -0.331 37.659 38.000 -0.016 0.000 1.063 39 I HN 0.106 nan 8.210 nan 0.000 0.408 40 R N 1.055 121.566 120.500 0.018 0.000 2.261 40 R HA -0.133 4.207 4.340 0.000 0.000 0.236 40 R C 2.144 178.456 176.300 0.020 0.000 1.141 40 R CA 1.079 57.193 56.100 0.022 0.000 1.001 40 R CB -0.663 29.658 30.300 0.034 0.000 0.866 40 R HN 0.520 nan 8.270 nan 0.000 0.468 41 G N 1.534 110.345 108.800 0.018 0.000 2.705 41 G HA2 -0.261 3.699 3.960 0.000 0.000 0.214 41 G HA3 -0.261 3.699 3.960 0.000 0.000 0.214 41 G C 1.157 176.063 174.900 0.010 0.000 1.321 41 G CA 0.211 45.320 45.100 0.014 0.000 0.826 41 G HN 0.196 nan 8.290 nan 0.000 0.595 42 L N 0.577 121.806 121.223 0.009 0.000 2.261 42 L HA 0.092 4.433 4.340 0.000 0.000 0.216 42 L C 2.554 179.432 176.870 0.013 0.000 1.114 42 L CA 1.026 55.871 54.840 0.009 0.000 0.777 42 L CB -0.468 41.594 42.059 0.006 0.000 0.910 42 L HN 0.296 nan 8.230 nan 0.000 0.440 43 L N -0.812 120.419 121.223 0.014 0.000 1.925 43 L HA -0.247 4.093 4.340 0.000 0.000 0.215 43 L C 2.494 179.383 176.870 0.031 0.000 1.082 43 L CA 1.736 56.587 54.840 0.019 0.000 0.764 43 L CB -0.392 41.676 42.059 0.016 0.000 0.887 43 L HN 0.275 nan 8.230 nan 0.000 0.432 44 E N -0.133 120.086 120.200 0.033 0.000 2.086 44 E HA -0.308 4.042 4.350 0.000 0.000 0.200 44 E C 1.922 178.562 176.600 0.066 0.000 1.012 44 E CA 1.763 58.194 56.400 0.051 0.000 0.812 44 E CB -0.141 29.574 29.700 0.027 0.000 0.743 44 E HN 0.477 nan 8.360 nan 0.000 0.453 45 K N 1.257 121.677 120.400 0.033 0.000 1.974 45 K HA -0.178 4.142 4.320 0.000 0.000 0.229 45 K C 1.195 177.836 176.600 0.068 0.000 1.038 45 K CA 1.479 57.785 56.287 0.033 0.000 1.034 45 K CB -0.333 32.176 32.500 0.014 0.000 0.742 45 K HN 0.087 nan 8.250 nan 0.000 0.446 46 E N 0.942 121.170 120.200 0.045 0.000 3.057 46 E HA -0.012 4.338 4.350 0.000 0.000 0.314 46 E C 0.071 176.698 176.600 0.045 0.000 1.433 46 E CA 0.063 56.488 56.400 0.042 0.000 1.546 46 E CB -0.031 29.684 29.700 0.025 0.000 1.224 46 E HN 0.200 nan 8.360 nan 0.000 0.483 47 L N -0.959 120.306 121.223 0.070 0.000 5.014 47 L HA -0.018 4.322 4.340 0.000 0.000 0.507 47 L C 0.842 177.764 176.870 0.086 0.000 0.848 47 L CA 0.028 54.903 54.840 0.058 0.000 2.035 47 L CB -0.353 41.735 42.059 0.049 0.000 1.926 47 L HN 0.218 nan 8.230 nan 0.000 0.609 48 Y N 1.019 121.314 120.300 -0.009 0.000 2.193 48 Y HA -0.240 4.310 4.550 0.000 0.000 0.285 48 Y C 2.262 178.155 175.900 -0.012 0.000 1.166 48 Y CA 2.097 60.189 58.100 -0.013 0.000 1.181 48 Y CB -0.540 37.909 38.460 -0.018 0.000 0.976 48 Y HN 0.276 nan 8.280 nan 0.000 0.520 49 S N 0.411 116.007 115.700 -0.173 0.000 2.365 49 S HA -0.295 4.176 4.470 0.000 0.000 0.225 49 S C 2.316 176.784 174.600 -0.221 0.000 1.039 49 S CA 1.485 59.535 58.200 -0.250 0.000 1.033 49 S CB -0.980 62.159 63.200 -0.102 0.000 0.887 49 S HN 0.664 nan 8.310 nan 0.000 0.447 50 A N 0.486 123.234 122.820 -0.121 0.000 2.019 50 A HA 0.341 4.661 4.320 0.000 0.000 0.219 50 A C 1.635 179.161 177.584 -0.097 0.000 1.164 50 A CA 1.217 53.205 52.037 -0.082 0.000 0.644 50 A CB -0.994 17.986 19.000 -0.032 0.000 0.805 50 A HN 1.264 nan 8.150 nan 0.000 0.449 51 G N -0.321 108.404 108.800 -0.126 0.000 2.414 51 G HA2 -0.112 3.848 3.960 0.000 0.000 0.256 51 G HA3 -0.112 3.848 3.960 0.000 0.000 0.256 51 G C -0.005 174.901 174.900 0.010 0.000 1.128 51 G CA -0.052 44.992 45.100 -0.092 0.000 0.944 51 G HN 1.430 nan 8.290 nan 0.000 0.500 52 L N -1.882 119.371 121.223 0.051 0.000 2.456 52 L HA 0.680 5.021 4.340 0.000 0.000 0.272 52 L C 0.933 177.844 176.870 0.069 0.000 1.189 52 L CA 0.291 55.168 54.840 0.062 0.000 0.846 52 L CB 1.278 43.373 42.059 0.061 0.000 1.111 52 L HN 0.723 nan 8.230 nan 0.000 0.475 53 A N 3.388 126.243 122.820 0.059 0.000 2.701 53 A HA 0.344 4.664 4.320 0.000 0.000 0.241 53 A C 0.667 178.270 177.584 0.031 0.000 1.231 53 A CA -0.391 51.675 52.037 0.049 0.000 1.003 53 A CB 0.380 19.411 19.000 0.052 0.000 1.281 53 A HN 0.810 nan 8.150 nan 0.000 0.600 54 R N 0.339 120.838 120.500 -0.002 0.000 3.179 54 R HA 0.305 4.645 4.340 0.000 0.000 0.231 54 R C -1.773 174.399 176.300 -0.213 0.000 1.796 54 R CA -0.071 55.970 56.100 -0.097 0.000 1.233 54 R CB 1.308 31.542 30.300 -0.110 0.000 1.545 54 R HN 0.055 nan 8.270 nan 0.000 0.552 55 V N 3.025 122.878 119.914 -0.102 0.000 2.338 55 V HA 0.066 4.186 4.120 0.000 0.000 0.255 55 V C 0.324 176.370 176.094 -0.080 0.000 1.082 55 V CA -0.183 62.067 62.300 -0.084 0.000 0.951 55 V CB 0.781 32.593 31.823 -0.018 0.000 1.102 55 V HN 0.502 nan 8.190 nan 0.000 0.489 56 D N 4.529 124.847 120.400 -0.137 0.000 2.283 56 D HA 0.562 5.202 4.640 0.000 0.000 0.248 56 D C -0.496 175.809 176.300 0.008 0.000 1.072 56 D CA -0.162 53.805 54.000 -0.055 0.000 0.929 56 D CB 1.014 41.763 40.800 -0.085 0.000 1.182 56 D HN 0.427 nan 8.370 nan 0.000 0.433 57 I N 2.269 122.877 120.570 0.064 0.000 2.599 57 I HA 0.187 4.357 4.170 0.000 0.000 0.285 57 I C -0.458 175.718 176.117 0.098 0.000 1.168 57 I CA -0.535 60.795 61.300 0.050 0.000 1.060 57 I CB 1.699 39.718 38.000 0.030 0.000 1.249 57 I HN 0.402 nan 8.210 nan 0.000 0.442 58 E N 5.725 125.952 120.200 0.044 0.000 2.281 58 E HA 0.746 5.096 4.350 0.000 0.000 0.257 58 E C -0.868 175.721 176.600 -0.019 0.000 0.971 58 E CA -1.050 55.396 56.400 0.076 0.000 0.839 58 E CB 2.485 32.226 29.700 0.068 0.000 1.238 58 E HN 0.415 nan 8.360 nan 0.000 0.412 59 R N -0.677 119.850 120.500 0.045 0.000 2.629 59 R HA 0.481 4.821 4.340 0.000 0.000 0.266 59 R C -0.622 175.710 176.300 0.052 0.000 1.051 59 R CA -0.270 55.822 56.100 -0.013 0.000 0.895 59 R CB 1.680 31.907 30.300 -0.122 0.000 1.246 59 R HN 0.584 nan 8.270 nan 0.000 0.459 60 A N 0.710 123.540 122.820 0.017 0.000 1.977 60 A HA 0.691 5.011 4.320 0.000 0.000 0.197 60 A C -0.194 177.406 177.584 0.026 0.000 1.554 60 A CA 0.695 52.752 52.037 0.033 0.000 1.037 60 A CB 0.899 19.910 19.000 0.018 0.000 1.083 60 A HN 0.804 nan 8.150 nan 0.000 0.471 61 A N 0.185 123.003 122.820 -0.003 0.000 1.246 61 A HA 0.467 4.787 4.320 0.000 0.000 0.216 61 A C -0.872 176.692 177.584 -0.034 0.000 1.117 61 A CA -0.063 51.968 52.037 -0.010 0.000 0.895 61 A CB -1.053 17.950 19.000 0.006 0.000 0.766 61 A HN 0.677 nan 8.150 nan 0.000 0.413 62 D N 1.270 121.633 120.400 -0.061 0.000 2.872 62 D HA -0.182 4.458 4.640 0.000 0.000 0.248 62 D C 0.800 177.059 176.300 -0.069 0.000 1.104 62 D CA 2.037 55.996 54.000 -0.069 0.000 0.784 62 D CB -0.764 40.007 40.800 -0.048 0.000 1.036 62 D HN 0.945 nan 8.370 nan 0.000 0.426 63 N N -1.779 116.866 118.700 -0.091 0.000 2.731 63 N HA 0.201 4.941 4.740 0.000 0.000 0.362 63 N C -0.401 175.046 175.510 -0.103 0.000 0.685 63 N CA 0.592 53.595 53.050 -0.078 0.000 1.685 63 N CB 0.954 39.410 38.487 -0.052 0.000 1.054 63 N HN 0.360 nan 8.380 nan 0.000 1.731 64 V N 0.877 120.722 119.914 -0.114 0.000 3.362 64 V HA 0.020 4.140 4.120 0.000 0.000 0.483 64 V C 1.094 177.144 176.094 -0.074 0.000 0.682 64 V CA -0.095 62.124 62.300 -0.135 0.000 2.028 64 V CB -1.206 30.508 31.823 -0.181 0.000 2.476 64 V HN 0.950 nan 8.190 nan 0.000 0.502 65 A N 3.154 125.943 122.820 -0.052 0.000 1.859 65 A HA 0.577 4.897 4.320 0.000 0.000 0.212 65 A C 0.992 178.569 177.584 -0.011 0.000 1.238 65 A CA 1.139 53.166 52.037 -0.016 0.000 0.613 65 A CB 0.025 19.032 19.000 0.011 0.000 0.904 65 A HN 2.300 nan 8.150 nan 0.000 0.457 66 V N 0.828 120.735 119.914 -0.012 0.000 4.438 66 V HA -0.160 3.960 4.120 0.000 0.000 0.425 66 V C -0.343 175.762 176.094 0.017 0.000 0.682 66 V CA 1.030 63.326 62.300 -0.007 0.000 1.725 66 V CB -2.185 29.628 31.823 -0.018 0.000 2.088 66 V HN 0.598 nan 8.190 nan 0.000 0.484 67 T N 4.925 119.497 114.554 0.029 0.000 3.155 67 T HA 0.399 4.749 4.350 0.000 0.000 0.384 67 T C 0.013 174.765 174.700 0.087 0.000 1.351 67 T CA -0.438 61.714 62.100 0.086 0.000 1.198 67 T CB 1.144 70.103 68.868 0.151 0.000 1.106 67 T HN 0.478 nan 8.240 nan 0.000 0.564 68 V N 4.778 124.740 119.914 0.081 0.000 2.421 68 V HA 0.099 4.219 4.120 0.000 0.000 0.271 68 V C 0.671 176.883 176.094 0.196 0.000 1.031 68 V CA -0.215 62.127 62.300 0.071 0.000 1.032 68 V CB -0.755 31.096 31.823 0.048 0.000 1.009 68 V HN 0.805 nan 8.190 nan 0.000 0.477 69 H N 3.021 122.103 119.070 0.020 0.000 2.511 69 H HA 0.733 5.289 4.556 0.000 0.000 0.346 69 H C -0.433 174.902 175.328 0.011 0.000 1.128 69 H CA -0.864 55.193 56.048 0.016 0.000 1.342 69 H CB 1.862 31.636 29.762 0.019 0.000 1.470 69 H HN 0.450 nan 8.280 nan 0.000 0.546 70 V N 0.266 120.253 119.914 0.122 0.000 3.204 70 V HA 0.227 4.347 4.120 0.000 0.000 0.298 70 V C 0.199 176.308 176.094 0.024 0.000 1.328 70 V CA -0.464 61.871 62.300 0.058 0.000 1.035 70 V CB 1.870 33.712 31.823 0.032 0.000 1.095 70 V HN 0.912 nan 8.190 nan 0.000 0.442 71 A N 1.570 124.394 122.820 0.007 0.000 2.044 71 A HA 0.288 4.608 4.320 0.000 0.000 0.213 71 A C 0.881 178.455 177.584 -0.017 0.000 1.169 71 A CA 0.844 52.877 52.037 -0.007 0.000 0.724 71 A CB 0.127 19.122 19.000 -0.009 0.000 0.840 71 A HN 0.647 nan 8.150 nan 0.000 0.463 72 K N 0.807 121.195 120.400 -0.020 0.000 2.675 72 K HA 0.295 4.615 4.320 0.000 0.000 0.224 72 K C -2.699 173.887 176.600 -0.023 0.000 1.003 72 K CA -1.508 54.764 56.287 -0.026 0.000 1.034 72 K CB 1.697 34.175 32.500 -0.037 0.000 1.218 72 K HN 0.023 nan 8.250 nan 0.000 0.507 73 P HA 0.113 nan 4.420 nan 0.000 0.256 73 P C 0.916 178.208 177.300 -0.014 0.000 1.384 73 P CA -0.028 63.066 63.100 -0.011 0.000 0.879 73 P CB 0.594 32.291 31.700 -0.005 0.000 1.403 74 G N 0.582 109.371 108.800 -0.019 0.000 2.516 74 G HA2 -0.149 3.811 3.960 0.000 0.000 0.221 74 G HA3 -0.149 3.811 3.960 0.000 0.000 0.221 74 G C 0.992 175.881 174.900 -0.017 0.000 1.107 74 G CA 0.628 45.717 45.100 -0.019 0.000 0.747 74 G HN 0.317 nan 8.290 nan 0.000 0.567 75 V N 0.219 120.122 119.914 -0.018 0.000 3.261 75 V HA 0.083 4.203 4.120 0.000 0.000 0.330 75 V C 1.690 177.778 176.094 -0.011 0.000 1.461 75 V CA 0.410 62.701 62.300 -0.016 0.000 1.127 75 V CB 0.649 32.459 31.823 -0.021 0.000 1.044 75 V HN 0.255 nan 8.190 nan 0.000 0.499 76 V N -1.783 118.126 119.914 -0.007 0.000 2.436 76 V HA 0.122 4.242 4.120 0.000 0.000 0.240 76 V C 1.865 177.959 176.094 0.001 0.000 1.040 76 V CA 1.242 63.542 62.300 -0.000 0.000 1.052 76 V CB -0.252 31.574 31.823 0.005 0.000 0.707 76 V HN 0.337 nan 8.190 nan 0.000 0.469 77 I N 1.075 121.644 120.570 -0.001 0.000 2.277 77 I HA 0.416 4.587 4.170 0.000 0.000 0.243 77 I C 1.654 177.770 176.117 -0.003 0.000 1.094 77 I CA 1.376 62.676 61.300 -0.001 0.000 1.393 77 I CB -0.507 37.492 38.000 -0.002 0.000 1.078 77 I HN 0.708 nan 8.210 nan 0.000 0.417 78 G N 1.288 110.085 108.800 -0.005 0.000 2.443 78 G HA2 -0.161 3.799 3.960 0.000 0.000 0.209 78 G HA3 -0.161 3.799 3.960 0.000 0.000 0.209 78 G C -0.383 174.513 174.900 -0.006 0.000 1.176 78 G CA -0.550 44.547 45.100 -0.006 0.000 1.074 78 G HN 0.194 nan 8.290 nan 0.000 0.577 79 R N 1.947 122.444 120.500 -0.006 0.000 4.556 79 R HA 0.413 4.753 4.340 0.000 0.000 0.197 79 R C 1.569 177.866 176.300 -0.005 0.000 1.791 79 R CA 0.917 57.014 56.100 -0.006 0.000 1.526 79 R CB -0.559 29.738 30.300 -0.005 0.000 1.410 79 R HN 2.447 nan 8.270 nan 0.000 0.826 80 G N -0.657 108.140 108.800 -0.005 0.000 2.396 80 G HA2 -0.301 3.659 3.960 0.000 0.000 0.242 80 G HA3 -0.301 3.659 3.960 0.000 0.000 0.242 80 G C 0.380 175.277 174.900 -0.004 0.000 1.069 80 G CA 0.085 45.182 45.100 -0.005 0.000 0.633 80 G HN 0.942 nan 8.290 nan 0.000 0.517 81 G N -2.957 105.841 108.800 -0.004 0.000 2.489 81 G HA2 0.652 4.612 3.960 0.000 0.000 0.305 81 G HA3 0.652 4.612 3.960 0.000 0.000 0.305 81 G C 0.094 174.993 174.900 -0.003 0.000 1.311 81 G CA 1.092 46.190 45.100 -0.003 0.000 0.813 81 G HN 1.115 nan 8.290 nan 0.000 0.480 82 E N -1.651 118.547 120.200 -0.003 0.000 4.386 82 E HA -0.255 4.095 4.350 0.000 0.000 0.158 82 E C 1.910 178.509 176.600 -0.002 0.000 1.059 82 E CA 2.158 58.557 56.400 -0.003 0.000 2.597 82 E CB -0.964 28.734 29.700 -0.003 0.000 1.637 82 E HN 0.615 nan 8.360 nan 0.000 0.562 83 R N 1.969 122.467 120.500 -0.002 0.000 2.082 83 R HA 0.113 4.453 4.340 0.000 0.000 0.228 83 R C 2.755 179.055 176.300 -0.001 0.000 1.140 83 R CA 2.344 58.443 56.100 -0.002 0.000 0.920 83 R CB -1.351 28.947 30.300 -0.002 0.000 0.828 83 R HN 0.545 nan 8.270 nan 0.000 0.430 84 I N 0.211 120.780 120.570 -0.000 0.000 2.248 84 I HA -0.337 3.833 4.170 0.000 0.000 0.248 84 I C 2.055 178.172 176.117 -0.000 0.000 1.107 84 I CA 1.520 62.821 61.300 0.001 0.000 1.373 84 I CB -0.151 37.850 38.000 0.002 0.000 1.055 84 I HN 0.206 nan 8.210 nan 0.000 0.418 85 R N 0.667 121.166 120.500 -0.001 0.000 2.127 85 R HA -0.212 4.128 4.340 0.000 0.000 0.228 85 R C 2.310 178.608 176.300 -0.003 0.000 1.125 85 R CA 2.856 58.954 56.100 -0.003 0.000 0.904 85 R CB -1.158 29.140 30.300 -0.003 0.000 0.831 85 R HN 0.524 nan 8.270 nan 0.000 0.431 86 V N -0.568 119.344 119.914 -0.002 0.000 2.324 86 V HA -0.270 3.850 4.120 0.000 0.000 0.250 86 V C 2.147 178.239 176.094 -0.002 0.000 1.060 86 V CA 2.145 64.443 62.300 -0.002 0.000 1.042 86 V CB -0.999 30.823 31.823 -0.002 0.000 0.650 86 V HN 0.298 nan 8.190 nan 0.000 0.450 87 L N -0.380 120.842 121.223 -0.001 0.000 2.012 87 L HA -0.171 4.169 4.340 0.000 0.000 0.210 87 L C 3.121 179.990 176.870 -0.003 0.000 1.073 87 L CA 2.347 57.187 54.840 -0.000 0.000 0.748 87 L CB -0.757 41.303 42.059 0.002 0.000 0.891 87 L HN 0.241 nan 8.230 nan 0.000 0.431 88 R N -0.073 120.424 120.500 -0.004 0.000 2.120 88 R HA -0.199 4.141 4.340 0.000 0.000 0.234 88 R C 2.145 178.439 176.300 -0.009 0.000 1.123 88 R CA 1.288 57.384 56.100 -0.007 0.000 0.975 88 R CB -0.163 30.134 30.300 -0.006 0.000 0.866 88 R HN 0.270 nan 8.270 nan 0.000 0.446 89 E N 0.444 120.640 120.200 -0.008 0.000 2.358 89 E HA -0.111 4.239 4.350 0.000 0.000 0.195 89 E C 1.350 177.944 176.600 -0.009 0.000 1.010 89 E CA 0.794 57.189 56.400 -0.008 0.000 0.856 89 E CB 0.276 29.972 29.700 -0.007 0.000 0.795 89 E HN 0.176 nan 8.360 nan 0.000 0.504 90 E N -0.182 120.014 120.200 -0.007 0.000 2.230 90 E HA -0.034 4.316 4.350 0.000 0.000 0.192 90 E C 2.017 178.612 176.600 -0.010 0.000 0.987 90 E CA 0.297 56.693 56.400 -0.006 0.000 0.841 90 E CB -0.022 29.676 29.700 -0.003 0.000 0.783 90 E HN 0.355 nan 8.360 nan 0.000 0.481 91 L N 0.729 121.945 121.223 -0.012 0.000 1.973 91 L HA -0.077 4.263 4.340 0.000 0.000 0.208 91 L C 2.459 179.315 176.870 -0.023 0.000 1.073 91 L CA 1.276 56.105 54.840 -0.018 0.000 0.746 91 L CB -0.680 41.366 42.059 -0.021 0.000 0.891 91 L HN 0.040 nan 8.230 nan 0.000 0.433 92 A N -0.288 122.518 122.820 -0.024 0.000 2.186 92 A HA -0.250 4.070 4.320 0.000 0.000 0.219 92 A C 2.269 179.840 177.584 -0.022 0.000 1.159 92 A CA 1.555 53.576 52.037 -0.027 0.000 0.680 92 A CB -0.643 18.343 19.000 -0.025 0.000 0.787 92 A HN 0.366 nan 8.150 nan 0.000 0.467 93 K N -0.534 119.855 120.400 -0.017 0.000 2.281 93 K HA -0.151 4.169 4.320 0.000 0.000 0.203 93 K C 1.192 177.784 176.600 -0.014 0.000 1.046 93 K CA 1.755 58.034 56.287 -0.013 0.000 0.938 93 K CB -0.158 32.337 32.500 -0.009 0.000 0.737 93 K HN 0.608 nan 8.250 nan 0.000 0.458 94 L N -4.166 117.046 121.223 -0.018 0.000 3.076 94 L HA 0.321 4.661 4.340 0.000 0.000 0.271 94 L C -0.113 176.741 176.870 -0.026 0.000 1.152 94 L CA -0.330 54.500 54.840 -0.017 0.000 0.996 94 L CB 0.485 42.536 42.059 -0.012 0.000 1.453 94 L HN -0.300 nan 8.230 nan 0.000 0.571 95 T N 1.955 116.488 114.554 -0.035 0.000 2.762 95 T HA 0.579 4.929 4.350 0.000 0.000 0.303 95 T C 0.848 175.519 174.700 -0.049 0.000 0.977 95 T CA -0.057 62.012 62.100 -0.051 0.000 0.961 95 T CB 1.053 69.880 68.868 -0.067 0.000 0.944 95 T HN 0.372 nan 8.240 nan 0.000 0.481 96 G N 4.371 113.142 108.800 -0.048 0.000 3.003 96 G HA2 0.369 4.329 3.960 0.000 0.000 0.266 96 G HA3 0.369 4.329 3.960 0.000 0.000 0.266 96 G C 0.111 174.981 174.900 -0.050 0.000 0.755 96 G CA -0.295 44.779 45.100 -0.043 0.000 2.061 96 G HN 0.769 nan 8.290 nan 0.000 0.599 97 K N -0.907 119.462 120.400 -0.051 0.000 2.809 97 K HA 0.121 4.441 4.320 0.000 0.000 0.293 97 K C -0.740 175.830 176.600 -0.050 0.000 1.061 97 K CA -1.129 55.125 56.287 -0.054 0.000 0.837 97 K CB 0.117 32.575 32.500 -0.072 0.000 1.524 97 K HN -0.138 nan 8.250 nan 0.000 0.370 98 N N 1.960 120.632 118.700 -0.046 0.000 2.797 98 N HA -0.011 4.729 4.740 0.000 0.000 0.317 98 N C -0.272 175.211 175.510 -0.044 0.000 1.198 98 N CA 0.233 53.260 53.050 -0.039 0.000 1.176 98 N CB -0.387 38.081 38.487 -0.032 0.000 1.446 98 N HN 0.456 nan 8.380 nan 0.000 0.523 99 V N 0.768 120.655 119.914 -0.046 0.000 2.397 99 V HA 0.478 4.598 4.120 0.000 0.000 0.262 99 V C 1.184 177.258 176.094 -0.033 0.000 1.047 99 V CA -1.053 61.218 62.300 -0.048 0.000 1.003 99 V CB -0.039 31.754 31.823 -0.051 0.000 1.037 99 V HN 0.362 nan 8.190 nan 0.000 0.480 100 A N 5.259 128.061 122.820 -0.029 0.000 2.791 100 A HA 0.816 5.136 4.320 0.000 0.000 0.212 100 A C 0.358 177.935 177.584 -0.012 0.000 1.976 100 A CA -0.055 51.972 52.037 -0.017 0.000 0.920 100 A CB 0.133 19.127 19.000 -0.011 0.000 1.800 100 A HN 1.744 nan 8.150 nan 0.000 0.773 101 L N -0.490 120.732 121.223 -0.002 0.000 5.279 101 L HA 0.046 4.386 4.340 0.000 0.000 0.237 101 L C -1.501 175.377 176.870 0.014 0.000 1.169 101 L CA -0.564 54.279 54.840 0.005 0.000 1.150 101 L CB -0.488 41.571 42.059 0.001 0.000 1.696 101 L HN 0.876 nan 8.230 nan 0.000 0.533 102 N N 1.927 120.642 118.700 0.026 0.000 2.620 102 N HA 0.798 5.538 4.740 0.000 0.000 0.307 102 N C -0.679 174.859 175.510 0.047 0.000 1.316 102 N CA -0.468 52.602 53.050 0.033 0.000 0.931 102 N CB 1.492 40.004 38.487 0.041 0.000 1.116 102 N HN 0.200 nan 8.380 nan 0.000 0.573 103 V N -0.395 119.549 119.914 0.050 0.000 3.147 103 V HA 0.295 4.415 4.120 0.000 0.000 0.299 103 V C -1.060 175.053 176.094 0.032 0.000 1.302 103 V CA -0.803 61.531 62.300 0.056 0.000 1.015 103 V CB 2.497 34.337 31.823 0.029 0.000 1.086 103 V HN 0.460 nan 8.190 nan 0.000 0.437 104 Q N 1.359 121.168 119.800 0.015 0.000 2.389 104 Q HA 0.451 4.791 4.340 0.000 0.000 0.277 104 Q C -1.090 174.851 176.000 -0.099 0.000 1.082 104 Q CA -0.605 55.129 55.803 -0.115 0.000 0.810 104 Q CB 2.858 31.342 28.738 -0.424 0.000 1.374 104 Q HN 0.911 nan 8.270 nan 0.000 0.422 105 E N 1.536 121.673 120.200 -0.104 0.000 2.044 105 E HA 0.258 4.608 4.350 0.000 0.000 0.282 105 E C -0.792 175.762 176.600 -0.075 0.000 1.031 105 E CA -0.266 56.093 56.400 -0.068 0.000 0.824 105 E CB 0.689 30.359 29.700 -0.051 0.000 1.076 105 E HN 0.215 nan 8.360 nan 0.000 0.395 106 V N 6.880 126.765 119.914 -0.048 0.000 2.229 106 V HA -0.054 4.066 4.120 0.000 0.000 0.245 106 V C 1.207 177.286 176.094 -0.025 0.000 1.243 106 V CA 0.197 62.478 62.300 -0.031 0.000 1.176 106 V CB -0.211 31.614 31.823 0.004 0.000 1.323 106 V HN 0.860 nan 8.190 nan 0.000 0.499 107 Q N 1.719 121.500 119.800 -0.032 0.000 1.968 107 Q HA -0.251 4.089 4.340 0.000 0.000 0.216 107 Q C 1.254 177.242 176.000 -0.020 0.000 1.037 107 Q CA 1.869 57.656 55.803 -0.026 0.000 0.889 107 Q CB -0.151 28.571 28.738 -0.027 0.000 0.998 107 Q HN 0.691 nan 8.270 nan 0.000 0.417 108 N N 0.228 118.918 118.700 -0.017 0.000 2.457 108 N HA 0.085 4.825 4.740 0.000 0.000 0.250 108 N C -1.949 173.556 175.510 -0.009 0.000 0.982 108 N CA -1.538 51.503 53.050 -0.014 0.000 0.941 108 N CB 1.427 39.905 38.487 -0.015 0.000 1.120 108 N HN 0.032 nan 8.380 nan 0.000 0.505 109 P HA -0.074 nan 4.420 nan 0.000 0.216 109 P C 0.679 177.977 177.300 -0.004 0.000 1.153 109 P CA 0.949 64.045 63.100 -0.007 0.000 0.844 109 P CB 0.616 32.308 31.700 -0.014 0.000 0.787 110 N N 0.847 119.542 118.700 -0.007 0.000 2.061 110 N HA -0.109 4.631 4.740 0.000 0.000 0.193 110 N C 1.902 177.414 175.510 0.003 0.000 1.030 110 N CA 1.033 54.081 53.050 -0.004 0.000 0.856 110 N CB -1.014 37.469 38.487 -0.007 0.000 1.023 110 N HN 0.251 nan 8.380 nan 0.000 0.424 111 L N 0.536 121.760 121.223 0.001 0.000 2.642 111 L HA -0.000 4.340 4.340 0.000 0.000 0.236 111 L C 0.778 177.657 176.870 0.015 0.000 1.169 111 L CA 0.168 55.011 54.840 0.005 0.000 0.851 111 L CB -0.282 41.774 42.059 -0.006 0.000 0.968 111 L HN -0.014 nan 8.230 nan 0.000 0.453 112 S N -0.540 115.170 115.700 0.016 0.000 2.520 112 S HA 0.533 5.003 4.470 0.000 0.000 0.324 112 S C 0.969 175.579 174.600 0.017 0.000 1.069 112 S CA -0.217 57.997 58.200 0.022 0.000 1.121 112 S CB 1.599 64.814 63.200 0.025 0.000 0.971 112 S HN 0.244 nan 8.310 nan 0.000 0.463 113 A N 7.628 130.458 122.820 0.017 0.000 1.851 113 A HA 0.076 4.396 4.320 0.000 0.000 0.216 113 A C -0.615 176.951 177.584 -0.031 0.000 1.195 113 A CA 1.527 53.562 52.037 -0.004 0.000 0.622 113 A CB -1.941 17.049 19.000 -0.015 0.000 0.831 113 A HN 0.677 nan 8.150 nan 0.000 0.444 114 P HA -0.189 nan 4.420 nan 0.000 0.218 114 P C 1.201 178.495 177.300 -0.009 0.000 1.147 114 P CA 1.146 64.225 63.100 -0.034 0.000 0.827 114 P CB -0.115 31.585 31.700 -0.001 0.000 0.778 115 L N -1.865 119.361 121.223 0.005 0.000 2.046 115 L HA -0.074 4.266 4.340 0.000 0.000 0.203 115 L C 2.337 179.210 176.870 0.006 0.000 1.111 115 L CA 0.772 55.619 54.840 0.013 0.000 0.769 115 L CB -1.530 40.535 42.059 0.010 0.000 0.914 115 L HN -0.250 nan 8.230 nan 0.000 0.448 116 V N 0.976 120.891 119.914 0.002 0.000 2.311 116 V HA -0.421 3.699 4.120 0.000 0.000 0.259 116 V C 2.766 178.863 176.094 0.004 0.000 1.086 116 V CA 2.175 64.477 62.300 0.002 0.000 1.078 116 V CB -1.356 30.472 31.823 0.008 0.000 0.668 116 V HN 0.586 nan 8.190 nan 0.000 0.452 117 A N -0.577 122.243 122.820 -0.000 0.000 1.841 117 A HA -0.337 3.983 4.320 0.000 0.000 0.216 117 A C 2.162 179.745 177.584 -0.001 0.000 1.199 117 A CA 2.304 54.339 52.037 -0.002 0.000 0.621 117 A CB -0.686 18.293 19.000 -0.035 0.000 0.835 117 A HN 0.641 nan 8.150 nan 0.000 0.445 118 Q N -1.060 118.741 119.800 0.001 0.000 2.152 118 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 118 Q C 2.287 178.314 176.000 0.046 0.000 0.985 118 Q CA 1.516 57.340 55.803 0.034 0.000 0.863 118 Q CB -0.334 28.469 28.738 0.108 0.000 0.904 118 Q HN 0.588 nan 8.270 nan 0.000 0.422 119 R N 0.925 121.439 120.500 0.024 0.000 2.139 119 R HA -0.156 4.184 4.340 0.000 0.000 0.243 119 R C 1.776 178.076 176.300 0.000 0.000 1.145 119 R CA 1.385 57.486 56.100 0.003 0.000 0.976 119 R CB -0.364 29.928 30.300 -0.013 0.000 0.866 119 R HN 0.241 nan 8.270 nan 0.000 0.449 120 V N 0.891 120.811 119.914 0.010 0.000 2.446 120 V HA -0.067 4.053 4.120 0.000 0.000 0.244 120 V C 2.595 178.710 176.094 0.035 0.000 1.039 120 V CA 1.447 63.758 62.300 0.019 0.000 1.045 120 V CB -0.663 31.176 31.823 0.026 0.000 0.681 120 V HN 0.458 nan 8.190 nan 0.000 0.459 121 A N -0.196 122.640 122.820 0.027 0.000 1.978 121 A HA -0.258 4.062 4.320 0.000 0.000 0.220 121 A C 2.063 179.674 177.584 0.045 0.000 1.170 121 A CA 1.979 54.030 52.037 0.023 0.000 0.636 121 A CB -0.408 18.578 19.000 -0.024 0.000 0.810 121 A HN 0.659 nan 8.150 nan 0.000 0.448 122 E N -0.201 120.032 120.200 0.054 0.000 2.005 122 E HA -0.260 4.090 4.350 0.000 0.000 0.198 122 E C 2.248 178.901 176.600 0.087 0.000 1.010 122 E CA 1.532 57.974 56.400 0.069 0.000 0.825 122 E CB -0.379 29.349 29.700 0.046 0.000 0.769 122 E HN 0.749 nan 8.360 nan 0.000 0.456 123 Q N 0.106 119.942 119.800 0.059 0.000 2.197 123 Q HA -0.239 4.101 4.340 0.000 0.000 0.211 123 Q C 2.215 178.356 176.000 0.236 0.000 0.993 123 Q CA 1.334 57.200 55.803 0.105 0.000 0.883 123 Q CB -0.301 28.436 28.738 -0.003 0.000 0.916 123 Q HN 0.249 nan 8.270 nan 0.000 0.418 124 I N 1.061 121.720 120.570 0.150 0.000 2.193 124 I HA -0.199 3.971 4.170 0.000 0.000 0.240 124 I C 1.937 178.132 176.117 0.129 0.000 1.084 124 I CA 1.455 62.842 61.300 0.145 0.000 1.365 124 I CB -0.336 37.730 38.000 0.110 0.000 1.064 124 I HN 0.118 nan 8.210 nan 0.000 0.410 125 E N 0.105 120.362 120.200 0.094 0.000 2.331 125 E HA -0.161 4.189 4.350 0.000 0.000 0.199 125 E C 1.319 177.963 176.600 0.072 0.000 1.008 125 E CA 0.591 57.023 56.400 0.052 0.000 0.843 125 E CB -0.103 29.617 29.700 0.033 0.000 0.761 125 E HN 0.400 nan 8.360 nan 0.000 0.507 126 R N 0.619 121.213 120.500 0.156 0.000 2.568 126 R HA 0.181 4.521 4.340 0.000 0.000 0.288 126 R C -0.025 176.325 176.300 0.084 0.000 1.077 126 R CA -0.228 55.996 56.100 0.207 0.000 1.102 126 R CB 0.241 30.839 30.300 0.497 0.000 1.278 126 R HN -0.073 nan 8.270 nan 0.000 0.560 127 R N -0.598 119.936 120.500 0.055 0.000 3.868 127 R HA -0.221 4.119 4.340 0.000 0.000 0.286 127 R C -0.354 175.920 176.300 -0.043 0.000 1.220 127 R CA 0.791 56.896 56.100 0.009 0.000 0.828 127 R CB -2.294 27.976 30.300 -0.051 0.000 1.185 127 R HN 0.192 nan 8.270 nan 0.000 0.527 128 F N -0.079 119.895 119.950 0.041 0.000 2.472 128 F HA 0.204 4.731 4.527 0.000 0.000 0.312 128 F C 1.576 177.398 175.800 0.036 0.000 1.256 128 F CA 0.073 58.093 58.000 0.034 0.000 1.275 128 F CB 0.285 39.301 39.000 0.027 0.000 1.228 128 F HN 0.115 nan 8.300 nan 0.000 0.567 129 A N 1.717 124.695 122.820 0.262 0.000 2.594 129 A HA 0.216 4.536 4.320 0.000 0.000 0.291 129 A C 1.122 178.784 177.584 0.131 0.000 1.374 129 A CA -0.200 51.927 52.037 0.151 0.000 1.025 129 A CB -1.155 17.925 19.000 0.134 0.000 1.072 129 A HN 0.689 nan 8.150 nan 0.000 0.555 130 V N 3.756 123.737 119.914 0.111 0.000 2.233 130 V HA -0.367 3.753 4.120 0.000 0.000 0.252 130 V C 2.631 178.770 176.094 0.076 0.000 1.063 130 V CA 2.680 65.037 62.300 0.095 0.000 1.032 130 V CB -0.982 30.891 31.823 0.083 0.000 0.645 130 V HN 0.991 nan 8.190 nan 0.000 0.446 131 R N 0.117 120.655 120.500 0.065 0.000 2.120 131 R HA -0.160 4.180 4.340 0.000 0.000 0.234 131 R C 2.513 178.843 176.300 0.050 0.000 1.123 131 R CA 1.679 57.813 56.100 0.056 0.000 0.975 131 R CB -0.344 29.986 30.300 0.051 0.000 0.866 131 R HN 0.537 nan 8.270 nan 0.000 0.446 132 R N 0.027 120.560 120.500 0.057 0.000 2.075 132 R HA -0.058 4.282 4.340 0.000 0.000 0.232 132 R C 2.022 178.346 176.300 0.040 0.000 1.126 132 R CA 1.441 57.571 56.100 0.050 0.000 0.963 132 R CB -0.406 29.933 30.300 0.065 0.000 0.858 132 R HN 0.291 nan 8.270 nan 0.000 0.435 133 A N 1.431 124.282 122.820 0.052 0.000 2.032 133 A HA -0.147 4.173 4.320 0.000 0.000 0.221 133 A C 2.001 179.596 177.584 0.018 0.000 1.165 133 A CA 1.298 53.354 52.037 0.031 0.000 0.645 133 A CB -0.354 18.678 19.000 0.054 0.000 0.807 133 A HN 0.324 nan 8.150 nan 0.000 0.453 134 I N -0.729 119.857 120.570 0.026 0.000 2.296 134 I HA -0.092 4.078 4.170 0.000 0.000 0.242 134 I C 2.184 178.302 176.117 0.001 0.000 1.087 134 I CA 1.012 62.320 61.300 0.014 0.000 1.393 134 I CB -1.333 36.679 38.000 0.020 0.000 1.093 134 I HN 0.184 nan 8.210 nan 0.000 0.421 135 K N 0.982 121.386 120.400 0.007 0.000 2.107 135 K HA -0.243 4.077 4.320 0.000 0.000 0.211 135 K C 2.090 178.688 176.600 -0.004 0.000 1.049 135 K CA 1.706 57.994 56.287 0.002 0.000 0.927 135 K CB -0.297 32.210 32.500 0.012 0.000 0.714 135 K HN 0.484 nan 8.250 nan 0.000 0.452 136 Q N -0.522 119.277 119.800 -0.003 0.000 1.969 136 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 136 Q C 2.191 178.184 176.000 -0.013 0.000 0.978 136 Q CA 1.400 57.197 55.803 -0.010 0.000 0.830 136 Q CB -0.273 28.454 28.738 -0.017 0.000 0.896 136 Q HN 0.347 nan 8.270 nan 0.000 0.431 137 A N 0.415 123.228 122.820 -0.013 0.000 1.896 137 A HA -0.252 4.069 4.320 0.000 0.000 0.220 137 A C 2.317 179.897 177.584 -0.008 0.000 1.206 137 A CA 2.185 54.216 52.037 -0.010 0.000 0.647 137 A CB -1.218 17.780 19.000 -0.003 0.000 0.828 137 A HN 0.267 nan 8.150 nan 0.000 0.455 138 V N -0.458 119.449 119.914 -0.012 0.000 2.490 138 V HA -0.230 3.890 4.120 0.000 0.000 0.250 138 V C 2.611 178.696 176.094 -0.014 0.000 1.061 138 V CA 2.267 64.556 62.300 -0.018 0.000 1.064 138 V CB -0.718 31.080 31.823 -0.042 0.000 0.670 138 V HN 0.711 nan 8.190 nan 0.000 0.461 139 Q N 0.027 119.819 119.800 -0.012 0.000 2.331 139 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 139 Q C 2.155 178.150 176.000 -0.008 0.000 0.944 139 Q CA 1.315 57.112 55.803 -0.009 0.000 0.892 139 Q CB -0.126 28.608 28.738 -0.007 0.000 0.983 139 Q HN 0.600 nan 8.270 nan 0.000 0.482 140 R N -1.427 119.067 120.500 -0.010 0.000 2.064 140 R HA 0.060 4.401 4.340 0.000 0.000 0.221 140 R C 1.723 178.018 176.300 -0.008 0.000 1.136 140 R CA 1.029 57.122 56.100 -0.011 0.000 0.980 140 R CB -0.090 30.201 30.300 -0.016 0.000 0.876 140 R HN 0.147 nan 8.270 nan 0.000 0.437 141 V N 1.401 121.313 119.914 -0.004 0.000 2.982 141 V HA -0.223 3.897 4.120 0.000 0.000 0.265 141 V C 2.079 178.175 176.094 0.003 0.000 1.122 141 V CA 1.208 63.509 62.300 0.002 0.000 1.143 141 V CB -0.348 31.483 31.823 0.012 0.000 0.726 141 V HN 0.396 nan 8.190 nan 0.000 0.507 142 M N -0.753 118.847 119.600 0.001 0.000 2.466 142 M HA 0.050 4.530 4.480 0.000 0.000 0.265 142 M C 2.177 178.475 176.300 -0.003 0.000 1.122 142 M CA 1.025 56.326 55.300 0.002 0.000 1.157 142 M CB -0.636 31.966 32.600 0.004 0.000 1.352 142 M HN 0.363 nan 8.290 nan 0.000 0.464 143 E N 1.333 121.530 120.200 -0.005 0.000 2.153 143 E HA -0.086 4.264 4.350 0.000 0.000 0.194 143 E C 1.258 177.852 176.600 -0.010 0.000 0.988 143 E CA 1.311 57.706 56.400 -0.007 0.000 0.811 143 E CB -0.079 29.616 29.700 -0.008 0.000 0.746 143 E HN 0.377 nan 8.360 nan 0.000 0.466 144 S N -1.294 114.399 115.700 -0.011 0.000 2.859 144 S HA 0.389 4.859 4.470 0.000 0.000 0.245 144 S C 1.294 175.883 174.600 -0.018 0.000 1.008 144 S CA 0.208 58.400 58.200 -0.014 0.000 1.089 144 S CB -0.283 62.909 63.200 -0.013 0.000 0.798 144 S HN 0.484 nan 8.310 nan 0.000 0.477 145 G N 1.289 110.078 108.800 -0.018 0.000 3.586 145 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 145 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 145 G C 0.507 175.386 174.900 -0.034 0.000 1.411 145 G CA -0.239 44.845 45.100 -0.026 0.000 0.898 145 G HN 1.696 nan 8.290 nan 0.000 0.575 146 A N 0.658 123.454 122.820 -0.039 0.000 2.627 146 A HA 0.270 4.590 4.320 0.000 0.000 0.227 146 A C 1.047 178.607 177.584 -0.039 0.000 1.068 146 A CA 1.999 54.006 52.037 -0.051 0.000 0.825 146 A CB -0.057 18.934 19.000 -0.016 0.000 0.938 146 A HN 0.854 nan 8.150 nan 0.000 0.488 147 K N 0.853 121.207 120.400 -0.076 0.000 2.414 147 K HA 0.347 4.667 4.320 0.000 0.000 0.204 147 K C 0.472 177.182 176.600 0.183 0.000 1.026 147 K CA 0.694 56.983 56.287 0.003 0.000 1.108 147 K CB 0.769 33.231 32.500 -0.064 0.000 0.855 147 K HN 0.985 nan 8.250 nan 0.000 0.517 148 G N 0.591 109.512 108.800 0.203 0.000 2.717 148 G HA2 0.599 4.560 3.960 0.000 0.000 0.300 148 G HA3 0.599 4.560 3.960 0.000 0.000 0.300 148 G C -1.820 173.209 174.900 0.214 0.000 1.424 148 G CA -0.466 44.828 45.100 0.324 0.000 1.033 148 G HN 0.090 nan 8.290 nan 0.000 0.577 149 A N 1.602 124.490 122.820 0.114 0.000 2.606 149 A HA 0.968 5.288 4.320 0.000 0.000 0.293 149 A C -0.948 176.635 177.584 -0.002 0.000 1.082 149 A CA -0.829 51.255 52.037 0.079 0.000 0.685 149 A CB 2.415 21.442 19.000 0.045 0.000 1.284 149 A HN 1.061 nan 8.150 nan 0.000 0.408 150 K N 1.234 121.643 120.400 0.016 0.000 2.575 150 K HA 0.562 4.882 4.320 0.000 0.000 0.255 150 K C -2.028 174.557 176.600 -0.025 0.000 0.953 150 K CA -0.383 55.834 56.287 -0.116 0.000 0.840 150 K CB 1.925 34.271 32.500 -0.256 0.000 1.303 150 K HN 0.599 nan 8.250 nan 0.000 0.438 151 V N 4.916 124.777 119.914 -0.088 0.000 2.815 151 V HA 0.650 4.770 4.120 0.000 0.000 0.314 151 V C -0.368 175.706 176.094 -0.033 0.000 1.064 151 V CA -0.820 61.479 62.300 -0.002 0.000 0.952 151 V CB 1.878 33.703 31.823 0.004 0.000 1.020 151 V HN 0.689 nan 8.190 nan 0.000 0.439 152 I N 2.747 123.351 120.570 0.056 0.000 2.599 152 I HA 0.367 4.537 4.170 0.000 0.000 0.285 152 I C -0.947 175.241 176.117 0.118 0.000 1.168 152 I CA -0.431 60.915 61.300 0.078 0.000 1.060 152 I CB 2.074 40.130 38.000 0.093 0.000 1.249 152 I HN 0.279 nan 8.210 nan 0.000 0.442 153 V N 4.010 123.988 119.914 0.106 0.000 2.612 153 V HA 0.602 4.722 4.120 0.000 0.000 0.301 153 V C 0.241 176.401 176.094 0.111 0.000 1.046 153 V CA -0.554 61.813 62.300 0.112 0.000 0.946 153 V CB 1.921 33.801 31.823 0.096 0.000 1.003 153 V HN 0.827 nan 8.190 nan 0.000 0.459 154 S N 2.042 117.811 115.700 0.114 0.000 2.605 154 S HA 0.731 5.201 4.470 0.000 0.000 0.308 154 S C 0.148 174.797 174.600 0.081 0.000 1.113 154 S CA -0.101 58.156 58.200 0.095 0.000 1.049 154 S CB 1.050 64.307 63.200 0.095 0.000 1.001 154 S HN 2.021 nan 8.310 nan 0.000 0.480 155 G N 2.587 111.423 108.800 0.060 0.000 3.763 155 G HA2 -0.060 3.900 3.960 0.000 0.000 0.357 155 G HA3 -0.060 3.900 3.960 0.000 0.000 0.357 155 G C 0.481 175.407 174.900 0.042 0.000 1.449 155 G CA 0.227 45.352 45.100 0.041 0.000 1.296 155 G HN 1.312 nan 8.290 nan 0.000 0.565 156 R N -0.701 119.801 120.500 0.003 0.000 3.203 156 R HA -0.157 4.183 4.340 0.000 0.000 0.495 156 R C 1.195 177.445 176.300 -0.084 0.000 0.723 156 R CA 0.974 57.048 56.100 -0.044 0.000 1.336 156 R CB -2.067 28.260 30.300 0.044 0.000 2.046 156 R HN 0.914 nan 8.270 nan 0.000 0.435 157 I N 1.042 121.599 120.570 -0.023 0.000 3.017 157 I HA -0.156 4.014 4.170 0.000 0.000 0.310 157 I C 1.846 177.920 176.117 -0.071 0.000 1.220 157 I CA 2.043 63.339 61.300 -0.007 0.000 1.450 157 I CB 0.170 38.178 38.000 0.014 0.000 1.317 157 I HN 0.525 nan 8.210 nan 0.000 0.570 158 G N 4.307 113.087 108.800 -0.033 0.000 2.230 158 G HA2 -0.261 3.699 3.960 0.000 0.000 0.270 158 G HA3 -0.261 3.699 3.960 0.000 0.000 0.270 158 G C 1.040 175.807 174.900 -0.221 0.000 0.987 158 G CA 0.733 45.797 45.100 -0.060 0.000 0.664 158 G HN 1.853 nan 8.290 nan 0.000 0.539 159 G N -1.536 106.958 108.800 -0.510 0.000 2.137 159 G HA2 0.198 4.158 3.960 0.000 0.000 0.237 159 G HA3 0.198 4.158 3.960 0.000 0.000 0.237 159 G C 0.755 175.313 174.900 -0.570 0.000 1.002 159 G CA 1.000 45.372 45.100 -1.214 0.000 0.702 159 G HN 2.273 nan 8.290 nan 0.000 0.515 160 A N -0.407 122.226 122.820 -0.311 0.000 2.507 160 A HA 0.558 4.878 4.320 0.000 0.000 0.235 160 A C 1.368 178.863 177.584 -0.148 0.000 1.070 160 A CA 1.391 53.325 52.037 -0.172 0.000 0.768 160 A CB 0.361 19.299 19.000 -0.103 0.000 1.011 160 A HN 0.728 nan 8.150 nan 0.000 0.502 161 E N 0.320 120.463 120.200 -0.094 0.000 2.158 161 E HA -0.081 4.269 4.350 0.000 0.000 0.191 161 E C 0.891 177.465 176.600 -0.044 0.000 0.982 161 E CA 1.134 57.496 56.400 -0.063 0.000 0.823 161 E CB -0.036 29.639 29.700 -0.041 0.000 0.766 161 E HN 0.660 nan 8.360 nan 0.000 0.468 162 Q N 0.462 120.237 119.800 -0.042 0.000 2.323 162 Q HA 0.392 4.732 4.340 0.000 0.000 0.257 162 Q C -1.035 174.950 176.000 -0.026 0.000 1.022 162 Q CA 0.092 55.878 55.803 -0.028 0.000 0.919 162 Q CB 0.898 29.622 28.738 -0.024 0.000 1.220 162 Q HN 0.223 nan 8.270 nan 0.000 0.427 163 A N 5.693 128.504 122.820 -0.015 0.000 2.639 163 A HA 0.108 4.428 4.320 0.000 0.000 0.295 163 A C 0.623 178.208 177.584 0.003 0.000 1.443 163 A CA -0.070 51.965 52.037 -0.004 0.000 1.117 163 A CB -0.354 18.651 19.000 0.009 0.000 1.098 163 A HN 0.940 nan 8.150 nan 0.000 0.552 164 R N 1.245 121.747 120.500 0.002 0.000 1.485 164 R HA 0.373 4.713 4.340 0.000 0.000 0.072 164 R C -0.092 176.224 176.300 0.026 0.000 0.482 164 R CA 1.044 57.150 56.100 0.010 0.000 2.045 164 R CB 0.131 30.437 30.300 0.010 0.000 0.531 164 R HN 0.692 nan 8.270 nan 0.000 0.758 165 T N 0.193 114.771 114.554 0.039 0.000 3.949 165 T HA 0.045 4.395 4.350 0.000 0.000 0.403 165 T C -2.100 172.652 174.700 0.086 0.000 0.951 165 T CA -0.532 61.606 62.100 0.062 0.000 1.017 165 T CB 0.539 69.439 68.868 0.053 0.000 1.277 165 T HN 0.488 nan 8.240 nan 0.000 0.434 166 E N 3.206 123.470 120.200 0.106 0.000 2.175 166 E HA 0.640 4.990 4.350 0.000 0.000 0.278 166 E C -1.115 175.603 176.600 0.198 0.000 0.969 166 E CA -0.454 56.027 56.400 0.135 0.000 0.796 166 E CB 0.759 30.519 29.700 0.099 0.000 1.104 166 E HN 0.571 nan 8.360 nan 0.000 0.395 167 W N 3.543 124.840 121.300 -0.005 0.000 2.436 167 W HA 0.704 5.364 4.660 0.000 0.000 0.347 167 W C -0.984 175.529 176.519 -0.010 0.000 1.136 167 W CA -0.293 57.041 57.345 -0.018 0.000 1.286 167 W CB 1.436 30.878 29.460 -0.030 0.000 1.253 167 W HN 0.554 nan 8.180 nan 0.000 0.617 168 A N 2.785 125.371 122.820 -0.391 0.000 2.472 168 A HA 0.656 4.976 4.320 0.000 0.000 0.312 168 A C -1.550 175.749 177.584 -0.475 0.000 1.023 168 A CA -0.052 51.791 52.037 -0.324 0.000 0.938 168 A CB -0.133 18.801 19.000 -0.111 0.000 1.176 168 A HN 1.702 nan 8.150 nan 0.000 0.366 169 A N 1.673 124.220 122.820 -0.456 0.000 2.583 169 A HA 0.837 5.157 4.320 0.000 0.000 0.292 169 A C -1.074 176.376 177.584 -0.223 0.000 1.045 169 A CA -0.244 51.577 52.037 -0.360 0.000 0.672 169 A CB 1.096 19.783 19.000 -0.521 0.000 1.283 169 A HN 1.151 nan 8.150 nan 0.000 0.419 170 Q N -0.481 119.246 119.800 -0.122 0.000 2.544 170 Q HA 0.631 4.971 4.340 0.000 0.000 0.291 170 Q C 0.589 176.585 176.000 -0.007 0.000 1.068 170 Q CA 0.254 56.025 55.803 -0.053 0.000 0.785 170 Q CB 2.338 31.060 28.738 -0.027 0.000 1.481 170 Q HN 2.616 nan 8.270 nan 0.000 0.430 171 G N 1.139 109.952 108.800 0.021 0.000 2.550 171 G HA2 -0.284 3.676 3.960 0.000 0.000 0.277 171 G HA3 -0.284 3.676 3.960 0.000 0.000 0.277 171 G C -0.762 174.173 174.900 0.059 0.000 1.190 171 G CA -0.084 45.056 45.100 0.068 0.000 0.971 171 G HN 0.540 nan 8.290 nan 0.000 0.559 172 R N -1.023 119.546 120.500 0.116 0.000 2.740 172 R HA 0.626 4.967 4.340 0.000 0.000 0.282 172 R C -0.942 175.252 176.300 -0.177 0.000 0.969 172 R CA -0.518 55.560 56.100 -0.035 0.000 0.918 172 R CB 2.454 32.713 30.300 -0.068 0.000 1.175 172 R HN 0.649 nan 8.270 nan 0.000 0.464 173 V N 1.973 121.722 119.914 -0.275 0.000 2.939 173 V HA 0.168 4.288 4.120 0.000 0.000 0.320 173 V C -2.457 173.492 176.094 -0.242 0.000 1.101 173 V CA -1.183 60.964 62.300 -0.256 0.000 1.345 173 V CB 0.968 32.743 31.823 -0.080 0.000 1.079 173 V HN 0.667 nan 8.190 nan 0.000 0.549 174 P HA 0.189 nan 4.420 nan 0.000 0.263 174 P C 1.095 178.364 177.300 -0.053 0.000 1.276 174 P CA 0.362 63.345 63.100 -0.195 0.000 0.986 174 P CB 0.368 31.944 31.700 -0.207 0.000 1.105 175 L N 1.021 122.229 121.223 -0.026 0.000 2.552 175 L HA -0.088 4.252 4.340 0.000 0.000 0.227 175 L C 1.782 178.795 176.870 0.239 0.000 1.146 175 L CA 0.883 55.791 54.840 0.114 0.000 0.858 175 L CB -0.721 41.395 42.059 0.094 0.000 0.969 175 L HN 0.559 nan 8.230 nan 0.000 0.451 176 H N -0.638 118.489 119.070 0.096 0.000 2.337 176 H HA 0.053 4.609 4.556 0.000 0.000 0.311 176 H C 0.631 176.104 175.328 0.242 0.000 1.054 176 H CA -0.097 56.038 56.048 0.145 0.000 1.385 176 H CB 0.324 30.121 29.762 0.058 0.000 1.437 176 H HN 0.121 nan 8.280 nan 0.000 0.553 177 T N 3.501 118.208 114.554 0.254 0.000 2.849 177 T HA -0.103 4.247 4.350 0.000 0.000 0.289 177 T C 1.395 176.178 174.700 0.140 0.000 1.010 177 T CA -0.110 62.082 62.100 0.154 0.000 1.161 177 T CB 0.522 69.432 68.868 0.071 0.000 0.989 177 T HN 0.145 nan 8.240 nan 0.000 0.523 178 L N 3.920 125.180 121.223 0.063 0.000 2.007 178 L HA -0.027 4.313 4.340 0.000 0.000 0.205 178 L C 2.592 179.458 176.870 -0.008 0.000 1.073 178 L CA 1.802 56.607 54.840 -0.057 0.000 0.744 178 L CB -1.083 40.890 42.059 -0.142 0.000 0.898 178 L HN 0.755 nan 8.230 nan 0.000 0.435 179 R N 0.550 121.064 120.500 0.023 0.000 2.395 179 R HA -0.007 4.333 4.340 0.000 0.000 0.202 179 R C 1.794 178.162 176.300 0.114 0.000 1.088 179 R CA 0.767 56.898 56.100 0.051 0.000 1.090 179 R CB -0.522 29.810 30.300 0.053 0.000 0.876 179 R HN 0.222 nan 8.270 nan 0.000 0.477 180 A N 2.418 125.320 122.820 0.137 0.000 1.851 180 A HA -0.271 4.049 4.320 0.000 0.000 0.216 180 A C 0.941 178.708 177.584 0.305 0.000 1.195 180 A CA 1.299 53.486 52.037 0.250 0.000 0.622 180 A CB -0.573 18.525 19.000 0.164 0.000 0.831 180 A HN 0.761 nan 8.150 nan 0.000 0.444 181 N N -1.656 117.154 118.700 0.184 0.000 2.471 181 N HA -0.130 4.610 4.740 0.000 0.000 0.286 181 N C -0.978 174.650 175.510 0.198 0.000 1.327 181 N CA 0.854 53.989 53.050 0.142 0.000 0.657 181 N CB -1.562 36.981 38.487 0.094 0.000 0.901 181 N HN 0.470 nan 8.380 nan 0.000 0.531 182 I N 1.041 121.724 120.570 0.187 0.000 2.534 182 I HA 0.256 4.426 4.170 0.000 0.000 0.288 182 I C -0.184 176.014 176.117 0.136 0.000 1.077 182 I CA -0.981 60.446 61.300 0.212 0.000 1.051 182 I CB 1.656 39.828 38.000 0.286 0.000 1.234 182 I HN 0.322 nan 8.210 nan 0.000 0.425 183 D N 4.591 125.058 120.400 0.112 0.000 2.345 183 D HA 0.152 4.792 4.640 0.000 0.000 0.247 183 D C -1.321 175.026 176.300 0.077 0.000 1.108 183 D CA 0.476 54.527 54.000 0.085 0.000 0.894 183 D CB 0.877 41.715 40.800 0.062 0.000 1.203 183 D HN 0.323 nan 8.370 nan 0.000 0.430 184 Y N 1.737 121.989 120.300 -0.081 0.000 2.409 184 Y HA 0.613 5.163 4.550 0.000 0.000 0.343 184 Y C -0.263 175.619 175.900 -0.030 0.000 0.973 184 Y CA -0.611 57.387 58.100 -0.170 0.000 1.064 184 Y CB 1.735 40.061 38.460 -0.223 0.000 1.207 184 Y HN 0.350 nan 8.280 nan 0.000 0.452 185 G N 4.178 112.521 108.800 -0.762 0.000 2.574 185 G HA2 0.584 4.544 3.960 0.000 0.000 0.299 185 G HA3 0.584 4.544 3.960 0.000 0.000 0.299 185 G C -2.540 172.023 174.900 -0.562 0.000 1.298 185 G CA -0.739 44.053 45.100 -0.514 0.000 0.952 185 G HN 0.584 nan 8.290 nan 0.000 0.477 186 F N 1.022 120.725 119.950 -0.412 0.000 2.651 186 F HA 0.725 5.252 4.527 0.000 0.000 0.329 186 F C -0.713 175.025 175.800 -0.103 0.000 1.186 186 F CA -1.134 56.722 58.000 -0.240 0.000 1.046 186 F CB 1.429 40.320 39.000 -0.182 0.000 1.296 186 F HN 0.841 nan 8.300 nan 0.000 0.497 187 A N 5.911 128.351 122.820 -0.634 0.000 2.386 187 A HA 0.778 5.098 4.320 0.000 0.000 0.311 187 A C -1.956 175.228 177.584 -0.667 0.000 1.068 187 A CA -0.714 50.950 52.037 -0.622 0.000 0.743 187 A CB 1.466 20.308 19.000 -0.264 0.000 1.258 187 A HN 0.630 nan 8.150 nan 0.000 0.429 188 L N 2.560 123.455 121.223 -0.546 0.000 2.288 188 L HA 0.389 4.729 4.340 0.000 0.000 0.283 188 L C 0.768 177.539 176.870 -0.165 0.000 1.072 188 L CA 0.100 54.757 54.840 -0.305 0.000 0.862 188 L CB 0.158 42.078 42.059 -0.230 0.000 1.245 188 L HN 0.845 nan 8.230 nan 0.000 0.432 189 A N 4.907 127.674 122.820 -0.088 0.000 2.539 189 A HA 0.392 4.712 4.320 0.000 0.000 0.306 189 A C 0.611 178.178 177.584 -0.029 0.000 1.392 189 A CA -0.477 51.535 52.037 -0.042 0.000 1.060 189 A CB -0.223 18.781 19.000 0.006 0.000 1.134 189 A HN 0.631 nan 8.150 nan 0.000 0.542 190 R N 1.164 121.632 120.500 -0.054 0.000 2.756 190 R HA 0.429 4.769 4.340 0.000 0.000 0.264 190 R C 0.933 177.176 176.300 -0.094 0.000 1.026 190 R CA 1.258 57.320 56.100 -0.062 0.000 1.121 190 R CB 0.279 30.538 30.300 -0.068 0.000 0.999 190 R HN 0.844 nan 8.270 nan 0.000 0.449 191 T N -3.797 110.664 114.554 -0.155 0.000 2.731 191 T HA 0.255 4.605 4.350 0.000 0.000 0.300 191 T C 0.407 174.888 174.700 -0.365 0.000 1.283 191 T CA -0.830 61.059 62.100 -0.353 0.000 1.005 191 T CB 1.390 69.890 68.868 -0.613 0.000 1.420 191 T HN 0.347 nan 8.240 nan 0.000 0.503 192 T N 0.511 114.730 114.554 -0.558 0.000 3.100 192 T HA 0.123 4.473 4.350 0.000 0.000 0.253 192 T C 0.050 174.640 174.700 -0.183 0.000 1.118 192 T CA 0.537 62.458 62.100 -0.298 0.000 1.058 192 T CB -0.559 68.181 68.868 -0.213 0.000 0.953 192 T HN 0.731 nan 8.240 nan 0.000 0.515 193 Y N -0.075 120.229 120.300 0.007 0.000 2.578 193 Y HA 0.678 5.229 4.550 0.000 0.000 0.317 193 Y C 0.609 176.517 175.900 0.013 0.000 0.940 193 Y CA -1.693 56.412 58.100 0.009 0.000 1.174 193 Y CB -0.331 38.133 38.460 0.008 0.000 1.198 193 Y HN 0.138 nan 8.280 nan 0.000 0.597 194 G N -0.310 108.576 108.800 0.144 0.000 2.378 194 G HA2 0.100 4.060 3.960 0.000 0.000 0.198 194 G HA3 0.100 4.060 3.960 0.000 0.000 0.198 194 G C -1.868 173.088 174.900 0.094 0.000 1.223 194 G CA -0.494 44.685 45.100 0.132 0.000 1.088 194 G HN 0.464 nan 8.290 nan 0.000 0.530 195 V N 1.019 120.998 119.914 0.107 0.000 2.569 195 V HA 0.556 4.676 4.120 0.000 0.000 0.301 195 V C -0.257 175.906 176.094 0.114 0.000 1.044 195 V CA -0.854 61.499 62.300 0.087 0.000 0.874 195 V CB 1.647 33.511 31.823 0.069 0.000 1.002 195 V HN 0.743 nan 8.190 nan 0.000 0.424 196 L N 4.554 125.844 121.223 0.113 0.000 2.255 196 L HA 0.558 4.898 4.340 0.000 0.000 0.289 196 L C 0.882 177.832 176.870 0.133 0.000 1.046 196 L CA 0.329 55.244 54.840 0.125 0.000 0.816 196 L CB 1.004 43.138 42.059 0.126 0.000 1.197 196 L HN 0.783 nan 8.230 nan 0.000 0.427 197 G N 3.188 112.107 108.800 0.199 0.000 2.420 197 G HA2 0.505 4.465 3.960 0.000 0.000 0.284 197 G HA3 0.505 4.465 3.960 0.000 0.000 0.284 197 G C -0.421 174.669 174.900 0.317 0.000 1.177 197 G CA -0.236 45.082 45.100 0.365 0.000 0.841 197 G HN 0.335 nan 8.290 nan 0.000 0.527 198 V N 1.448 121.585 119.914 0.371 0.000 2.555 198 V HA 0.504 4.624 4.120 0.000 0.000 0.302 198 V C -0.126 176.179 176.094 0.351 0.000 1.038 198 V CA -0.994 61.462 62.300 0.260 0.000 0.887 198 V CB 1.906 33.798 31.823 0.114 0.000 0.991 198 V HN 0.697 nan 8.190 nan 0.000 0.434 199 K N 2.832 123.386 120.400 0.257 0.000 2.483 199 K HA 0.769 5.089 4.320 0.000 0.000 0.256 199 K C -0.623 176.170 176.600 0.321 0.000 0.961 199 K CA -0.300 56.178 56.287 0.319 0.000 0.873 199 K CB 2.053 34.827 32.500 0.456 0.000 1.107 199 K HN 0.880 nan 8.250 nan 0.000 0.432 200 A N 3.287 126.202 122.820 0.159 0.000 2.304 200 A HA 0.646 4.966 4.320 0.000 0.000 0.323 200 A C -1.490 176.240 177.584 0.244 0.000 1.195 200 A CA -0.487 51.660 52.037 0.182 0.000 0.826 200 A CB 0.404 19.416 19.000 0.020 0.000 1.184 200 A HN 0.595 nan 8.150 nan 0.000 0.496 201 Y N 2.314 122.663 120.300 0.081 0.000 2.346 201 Y HA 0.480 5.030 4.550 0.000 0.000 0.332 201 Y C -0.249 175.711 175.900 0.099 0.000 0.985 201 Y CA -1.226 56.952 58.100 0.130 0.000 1.112 201 Y CB 1.798 40.327 38.460 0.116 0.000 1.170 201 Y HN 0.465 nan 8.280 nan 0.000 0.447 202 I N 4.843 125.546 120.570 0.223 0.000 2.390 202 I HA 0.160 4.330 4.170 0.000 0.000 0.283 202 I C -0.815 175.441 176.117 0.232 0.000 1.016 202 I CA -0.730 60.676 61.300 0.176 0.000 1.151 202 I CB 0.880 38.940 38.000 0.099 0.000 1.293 202 I HN 0.431 nan 8.210 nan 0.000 0.458 203 F N 7.547 127.542 119.950 0.076 0.000 2.421 203 F HA 0.469 4.996 4.527 0.000 0.000 0.358 203 F C -0.012 175.815 175.800 0.043 0.000 1.115 203 F CA -0.305 57.733 58.000 0.064 0.000 1.160 203 F CB 0.682 39.717 39.000 0.059 0.000 1.123 203 F HN 0.351 nan 8.300 nan 0.000 0.508 204 L N 4.452 125.434 121.223 -0.402 0.000 2.541 204 L HA 0.612 4.952 4.340 0.000 0.000 0.189 204 L C 1.328 177.724 176.870 -0.790 0.000 1.374 204 L CA -0.099 54.472 54.840 -0.448 0.000 2.938 204 L CB -1.006 40.945 42.059 -0.181 0.000 2.789 204 L HN 0.611 nan 8.230 nan 0.000 1.068 205 G N -1.493 107.049 108.800 -0.431 0.000 2.938 205 G HA2 0.611 4.571 3.960 0.000 0.000 0.258 205 G HA3 0.611 4.571 3.960 0.000 0.000 0.258 205 G C -0.981 173.844 174.900 -0.126 0.000 1.356 205 G CA -0.314 44.596 45.100 -0.317 0.000 1.052 205 G HN 0.427 nan 8.290 nan 0.000 0.550 206 E N -1.942 118.256 120.200 -0.003 0.000 2.489 206 E HA 0.574 4.924 4.350 0.000 0.000 0.201 206 E C -0.246 176.385 176.600 0.052 0.000 0.752 206 E CA -0.800 55.653 56.400 0.089 0.000 0.948 206 E CB 0.964 30.760 29.700 0.159 0.000 1.871 206 E HN 0.363 nan 8.360 nan 0.000 0.383 207 V N 0.000 119.950 119.914 0.060 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.323 62.300 0.039 0.000 1.235 207 V CB 0.000 31.842 31.823 0.031 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556