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 1d6e_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQPDPKPDEL HKSSKFTGLM ENMKVLYDDN HVSAINVKSI DQFLYFDLIY DATA SEQUENCE SIKDTKLGNY DNVRVEFKNK DLADKYKDKY VDVFGANYYY QcYFSKKXXX DATA SEQUENCE XXXXXXXXRK TcMYGGVTEH NGNQLDKYRS ITVRVFEDGK NLLSFDVQTN DATA SEQUENCE KKKVTAQELD YLTRHYLVKN KKLYEFNNSP YETGYIKFIE NENSFWYDMM DATA SEQUENCE PAPGDKFDQS KYLMMYNDNK MVDSKDVKIE VYLTTK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.648 174.600 0.080 0.000 1.055 2 S CA 0.000 58.246 58.200 0.076 0.000 1.107 2 S CB 0.000 63.247 63.200 0.079 0.000 0.593 3 Q N 3.097 122.970 119.800 0.121 0.000 2.331 3 Q HA 0.529 4.868 4.340 -0.002 0.000 0.267 3 Q C -2.805 173.305 176.000 0.183 0.000 1.006 3 Q CA -2.315 53.566 55.803 0.130 0.000 0.818 3 Q CB 1.789 30.596 28.738 0.115 0.000 1.276 3 Q HN 0.222 nan 8.270 nan 0.000 0.450 4 P HA 0.031 nan 4.420 nan 0.000 0.266 4 P C -0.827 176.587 177.300 0.191 0.000 1.215 4 P CA -0.096 63.081 63.100 0.127 0.000 0.763 4 P CB 0.633 32.383 31.700 0.084 0.000 0.806 5 D N 4.670 125.086 120.400 0.026 0.000 2.443 5 D HA 0.030 4.669 4.640 -0.002 0.000 0.234 5 D C -1.925 174.123 176.300 -0.420 0.000 1.172 5 D CA -0.575 53.272 54.000 -0.256 0.000 0.878 5 D CB -0.645 39.968 40.800 -0.311 0.000 1.204 5 D HN 0.279 nan 8.370 nan 0.000 0.453 6 P HA -0.037 nan 4.420 nan 0.000 0.263 6 P C -0.477 176.537 177.300 -0.477 0.000 1.175 6 P CA 0.422 62.965 63.100 -0.929 0.000 0.761 6 P CB 0.381 31.078 31.700 -1.672 0.000 0.794 7 K N 5.139 125.390 120.400 -0.249 0.000 2.172 7 K HA 0.371 4.690 4.320 -0.002 0.000 0.276 7 K C -2.296 174.223 176.600 -0.136 0.000 1.013 7 K CA -2.033 54.164 56.287 -0.151 0.000 0.913 7 K CB 0.177 32.635 32.500 -0.069 0.000 1.055 7 K HN 0.302 nan 8.250 nan 0.000 0.461 8 P HA -0.089 nan 4.420 nan 0.000 0.266 8 P C -0.704 176.578 177.300 -0.031 0.000 1.193 8 P CA 0.652 63.712 63.100 -0.067 0.000 0.770 8 P CB 0.369 32.043 31.700 -0.044 0.000 0.836 9 D N -0.434 119.964 120.400 -0.004 0.000 2.553 9 D HA -0.170 4.469 4.640 -0.002 0.000 0.178 9 D C 0.863 177.190 176.300 0.045 0.000 0.951 9 D CA 1.347 55.362 54.000 0.026 0.000 1.015 9 D CB -1.524 39.289 40.800 0.021 0.000 1.069 9 D HN 0.633 nan 8.370 nan 0.000 0.463 10 E N 0.174 120.386 120.200 0.021 0.000 2.447 10 E HA 0.105 4.454 4.350 -0.002 0.000 0.195 10 E C 0.419 177.070 176.600 0.085 0.000 1.028 10 E CA 0.085 56.519 56.400 0.057 0.000 0.876 10 E CB 0.363 30.082 29.700 0.032 0.000 0.885 10 E HN 0.272 nan 8.360 nan 0.000 0.500 11 L N 1.529 122.779 121.223 0.045 0.000 2.334 11 L HA 0.292 4.631 4.340 -0.002 0.000 0.277 11 L C 0.215 177.207 176.870 0.204 0.000 1.075 11 L CA -0.625 54.254 54.840 0.064 0.000 0.804 11 L CB 1.097 43.159 42.059 0.004 0.000 1.174 11 L HN 0.136 nan 8.230 nan 0.000 0.438 12 H N 2.460 121.612 119.070 0.137 0.000 2.871 12 H HA 0.121 4.676 4.556 -0.002 0.000 0.355 12 H C -0.582 174.814 175.328 0.114 0.000 1.092 12 H CA -0.166 55.958 56.048 0.127 0.000 1.420 12 H CB 0.674 30.519 29.762 0.139 0.000 1.400 12 H HN 0.383 nan 8.280 nan 0.000 0.604 13 K N 1.572 122.107 120.400 0.225 0.000 2.358 13 K HA 0.094 4.413 4.320 -0.002 0.000 0.260 13 K C 0.839 177.535 176.600 0.161 0.000 0.956 13 K CA -0.343 56.043 56.287 0.165 0.000 0.834 13 K CB 1.929 34.505 32.500 0.126 0.000 1.102 13 K HN 0.667 nan 8.250 nan 0.000 0.431 14 S N 0.987 116.782 115.700 0.158 0.000 2.400 14 S HA -0.220 4.249 4.470 -0.002 0.000 0.232 14 S C 1.889 176.593 174.600 0.173 0.000 1.025 14 S CA 1.839 60.140 58.200 0.167 0.000 0.993 14 S CB -0.342 62.951 63.200 0.155 0.000 0.808 14 S HN 0.649 nan 8.310 nan 0.000 0.478 15 S N 1.487 117.261 115.700 0.124 0.000 2.447 15 S HA 0.068 4.537 4.470 -0.002 0.000 0.233 15 S C 1.625 176.274 174.600 0.083 0.000 1.006 15 S CA 0.579 58.832 58.200 0.089 0.000 0.957 15 S CB -0.460 62.779 63.200 0.064 0.000 0.773 15 S HN 0.602 nan 8.310 nan 0.000 0.507 16 K N -0.044 120.421 120.400 0.108 0.000 2.444 16 K HA 0.222 4.541 4.320 -0.002 0.000 0.193 16 K C -0.332 176.342 176.600 0.124 0.000 1.024 16 K CA -0.115 56.227 56.287 0.091 0.000 1.077 16 K CB 0.026 32.579 32.500 0.088 0.000 0.833 16 K HN 0.470 nan 8.250 nan 0.000 0.517 17 F N 1.466 121.414 119.950 -0.003 0.000 2.410 17 F HA 0.070 4.596 4.527 -0.001 0.000 0.349 17 F C 0.960 176.746 175.800 -0.024 0.000 1.117 17 F CA -0.429 57.560 58.000 -0.019 0.000 1.104 17 F CB 1.198 40.174 39.000 -0.040 0.000 1.122 17 F HN -0.115 nan 8.300 nan 0.000 0.483 18 T N 1.500 115.639 114.554 -0.691 0.000 3.044 18 T HA 0.401 4.750 4.350 -0.002 0.000 0.260 18 T C 0.854 175.118 174.700 -0.727 0.000 1.019 18 T CA 0.156 61.931 62.100 -0.542 0.000 0.921 18 T CB -0.341 68.365 68.868 -0.270 0.000 1.053 18 T HN 0.639 nan 8.240 nan 0.000 0.533 19 G N 1.147 109.078 108.800 -1.448 0.000 2.510 19 G HA2 0.608 4.567 3.960 -0.002 0.000 0.280 19 G HA3 0.608 4.567 3.960 -0.002 0.000 0.280 19 G C -0.638 173.966 174.900 -0.493 0.000 1.386 19 G CA -1.096 43.497 45.100 -0.846 0.000 1.047 19 G HN 0.439 nan 8.290 nan 0.000 0.527 20 L N 0.774 121.916 121.223 -0.135 0.000 2.283 20 L HA 0.135 4.474 4.340 -0.002 0.000 0.287 20 L C 1.530 178.430 176.870 0.050 0.000 1.073 20 L CA -0.550 54.206 54.840 -0.141 0.000 0.822 20 L CB 1.460 43.362 42.059 -0.263 0.000 1.186 20 L HN 0.524 nan 8.230 nan 0.000 0.436 21 M N 2.043 121.668 119.600 0.041 0.000 2.446 21 M HA -0.165 4.314 4.480 -0.002 0.000 0.263 21 M C 1.783 177.990 176.300 -0.155 0.000 1.066 21 M CA 1.342 56.614 55.300 -0.047 0.000 1.087 21 M CB -0.362 32.243 32.600 0.009 0.000 1.406 21 M HN 0.580 nan 8.290 nan 0.000 0.459 22 E N 0.361 120.459 120.200 -0.170 0.000 2.171 22 E HA -0.207 4.142 4.350 -0.002 0.000 0.197 22 E C 1.480 178.081 176.600 0.001 0.000 0.997 22 E CA 1.696 58.061 56.400 -0.059 0.000 0.810 22 E CB -0.346 29.284 29.700 -0.116 0.000 0.738 22 E HN 0.605 nan 8.360 nan 0.000 0.467 23 N N -0.432 118.262 118.700 -0.010 0.000 2.381 23 N HA -0.145 4.594 4.740 -0.002 0.000 0.182 23 N C 1.587 177.148 175.510 0.085 0.000 1.025 23 N CA 1.357 54.474 53.050 0.111 0.000 0.888 23 N CB -0.132 38.504 38.487 0.247 0.000 0.965 23 N HN 0.323 nan 8.380 nan 0.000 0.438 24 M N 1.283 120.726 119.600 -0.262 0.000 2.299 24 M HA 0.038 4.517 4.480 -0.002 0.000 0.264 24 M C 1.976 178.136 176.300 -0.234 0.000 1.095 24 M CA 1.339 56.344 55.300 -0.491 0.000 1.165 24 M CB -0.171 31.699 32.600 -1.217 0.000 1.349 24 M HN -0.182 nan 8.290 nan 0.000 0.446 25 K N 0.084 120.387 120.400 -0.162 0.000 2.044 25 K HA -0.172 4.147 4.320 -0.002 0.000 0.210 25 K C 1.632 178.383 176.600 0.251 0.000 1.049 25 K CA 2.463 58.843 56.287 0.155 0.000 0.927 25 K CB -0.643 31.977 32.500 0.200 0.000 0.713 25 K HN 0.414 nan 8.250 nan 0.000 0.443 26 V N -0.331 119.701 119.914 0.195 0.000 2.688 26 V HA -0.199 3.920 4.120 -0.002 0.000 0.256 26 V C 1.998 178.226 176.094 0.223 0.000 1.084 26 V CA 1.558 63.992 62.300 0.222 0.000 1.103 26 V CB -0.747 31.201 31.823 0.207 0.000 0.688 26 V HN 0.255 nan 8.190 nan 0.000 0.480 27 L N -1.545 119.783 121.223 0.175 0.000 2.217 27 L HA 0.026 4.365 4.340 -0.002 0.000 0.211 27 L C 1.695 178.519 176.870 -0.077 0.000 1.107 27 L CA 1.407 56.263 54.840 0.027 0.000 0.783 27 L CB -0.379 41.635 42.059 -0.075 0.000 0.919 27 L HN 0.379 nan 8.230 nan 0.000 0.442 28 Y N -1.239 119.288 120.300 0.379 0.000 2.720 28 Y HA 0.209 4.758 4.550 -0.002 0.000 0.268 28 Y C 0.547 176.660 175.900 0.355 0.000 1.142 28 Y CA -0.855 57.464 58.100 0.365 0.000 1.193 28 Y CB -0.016 38.653 38.460 0.349 0.000 1.176 28 Y HN 0.033 nan 8.280 nan 0.000 0.542 29 D N -0.070 120.592 120.400 0.437 0.000 2.446 29 D HA 0.020 4.659 4.640 -0.002 0.000 0.288 29 D C 1.050 177.467 176.300 0.195 0.000 1.195 29 D CA 0.079 54.334 54.000 0.425 0.000 1.095 29 D CB 0.533 41.526 40.800 0.321 0.000 1.153 29 D HN 0.026 nan 8.370 nan 0.000 0.568 30 D N -0.230 120.316 120.400 0.243 0.000 2.097 30 D HA -0.060 4.579 4.640 -0.002 0.000 0.197 30 D C 0.124 176.565 176.300 0.235 0.000 0.984 30 D CA 0.870 54.958 54.000 0.145 0.000 0.826 30 D CB -0.150 40.776 40.800 0.209 0.000 0.973 30 D HN 0.243 nan 8.370 nan 0.000 0.460 31 N N 1.686 120.515 118.700 0.216 0.000 2.520 31 N HA 0.087 4.826 4.740 -0.002 0.000 0.273 31 N C 0.216 175.824 175.510 0.165 0.000 1.155 31 N CA 0.401 53.547 53.050 0.160 0.000 0.967 31 N CB 0.847 39.429 38.487 0.158 0.000 1.092 31 N HN 0.410 nan 8.380 nan 0.000 0.457 32 H N -2.402 116.579 119.070 -0.148 0.000 2.950 32 H HA 0.293 4.847 4.556 -0.002 0.000 0.307 32 H C -1.475 173.622 175.328 -0.385 0.000 1.403 32 H CA -0.765 55.045 56.048 -0.395 0.000 1.145 32 H CB 0.092 29.292 29.762 -0.937 0.000 1.844 32 H HN 0.069 nan 8.280 nan 0.000 0.515 33 V N 1.062 120.687 119.914 -0.481 0.000 2.567 33 V HA 0.477 4.596 4.120 -0.002 0.000 0.289 33 V C 0.291 176.044 176.094 -0.569 0.000 1.049 33 V CA -0.044 61.987 62.300 -0.449 0.000 0.969 33 V CB 1.196 32.782 31.823 -0.395 0.000 0.995 33 V HN 0.809 nan 8.190 nan 0.000 0.471 34 S N 2.809 118.272 115.700 -0.395 0.000 2.584 34 S HA 0.784 5.253 4.470 -0.002 0.000 0.280 34 S C -1.031 173.503 174.600 -0.110 0.000 1.162 34 S CA 0.179 58.223 58.200 -0.259 0.000 0.951 34 S CB 1.326 64.373 63.200 -0.255 0.000 1.108 34 S HN 1.361 nan 8.310 nan 0.000 0.464 35 A N 4.519 127.309 122.820 -0.049 0.000 2.547 35 A HA 0.755 5.074 4.320 -0.002 0.000 0.297 35 A C -1.529 176.073 177.584 0.031 0.000 1.056 35 A CA -0.609 51.415 52.037 -0.022 0.000 0.688 35 A CB 1.011 19.969 19.000 -0.070 0.000 1.282 35 A HN 0.644 nan 8.150 nan 0.000 0.400 36 I N 1.436 122.046 120.570 0.067 0.000 2.460 36 I HA 0.374 4.543 4.170 -0.002 0.000 0.298 36 I C 0.538 176.704 176.117 0.082 0.000 0.989 36 I CA -0.547 60.828 61.300 0.125 0.000 1.173 36 I CB 1.046 39.140 38.000 0.156 0.000 1.338 36 I HN 0.938 nan 8.210 nan 0.000 0.456 37 N N 3.210 121.961 118.700 0.085 0.000 2.650 37 N HA -0.141 4.598 4.740 -0.002 0.000 0.272 37 N C -0.931 174.661 175.510 0.137 0.000 1.058 37 N CA 0.614 53.632 53.050 -0.054 0.000 0.765 37 N CB -0.365 37.899 38.487 -0.371 0.000 0.902 37 N HN 0.533 nan 8.380 nan 0.000 0.551 38 V N -1.876 118.104 119.914 0.110 0.000 3.074 38 V HA 0.766 4.885 4.120 -0.002 0.000 0.314 38 V C 0.061 176.112 176.094 -0.071 0.000 1.117 38 V CA -1.011 61.319 62.300 0.050 0.000 1.014 38 V CB 2.316 34.174 31.823 0.058 0.000 1.057 38 V HN 0.299 nan 8.190 nan 0.000 0.438 39 K N 1.222 121.529 120.400 -0.155 0.000 2.422 39 K HA 0.612 4.931 4.320 -0.002 0.000 0.251 39 K C -0.022 176.500 176.600 -0.130 0.000 0.933 39 K CA -0.204 55.940 56.287 -0.239 0.000 0.798 39 K CB 2.213 34.301 32.500 -0.687 0.000 1.238 39 K HN 1.223 nan 8.250 nan 0.000 0.428 40 S N 2.793 118.282 115.700 -0.352 0.000 2.560 40 S HA 0.042 4.511 4.470 -0.002 0.000 0.284 40 S C 0.932 175.318 174.600 -0.356 0.000 1.327 40 S CA -0.249 57.506 58.200 -0.741 0.000 1.055 40 S CB 0.159 62.905 63.200 -0.756 0.000 0.868 40 S HN 0.579 nan 8.310 nan 0.000 0.506 41 I N -1.857 118.531 120.570 -0.303 0.000 4.082 41 I HA 0.606 4.775 4.170 -0.002 0.000 0.337 41 I C 0.049 176.083 176.117 -0.137 0.000 1.352 41 I CA -0.063 61.139 61.300 -0.163 0.000 1.097 41 I CB -0.142 37.800 38.000 -0.097 0.000 1.048 41 I HN 0.661 nan 8.210 nan 0.000 0.393 42 D N -0.461 119.830 120.400 -0.181 0.000 2.804 42 D HA 0.372 5.011 4.640 -0.002 0.000 0.309 42 D C -1.695 174.520 176.300 -0.142 0.000 1.311 42 D CA -0.347 53.580 54.000 -0.122 0.000 0.765 42 D CB 0.863 41.620 40.800 -0.072 0.000 1.293 42 D HN 0.175 nan 8.370 nan 0.000 0.434 43 Q N 0.189 119.943 119.800 -0.077 0.000 2.379 43 Q HA 0.382 4.721 4.340 -0.002 0.000 0.278 43 Q C -0.660 175.361 176.000 0.035 0.000 1.068 43 Q CA -0.753 55.009 55.803 -0.068 0.000 0.816 43 Q CB 2.414 31.111 28.738 -0.068 0.000 1.387 43 Q HN 0.422 nan 8.270 nan 0.000 0.413 44 F N 1.435 121.282 119.950 -0.172 0.000 2.390 44 F HA 0.402 4.928 4.527 -0.002 0.000 0.281 44 F C -0.380 175.322 175.800 -0.163 0.000 1.016 44 F CA 0.625 58.559 58.000 -0.110 0.000 1.286 44 F CB 0.490 39.451 39.000 -0.064 0.000 1.134 44 F HN 0.388 nan 8.300 nan 0.000 0.597 45 L N 0.170 121.036 121.223 -0.596 0.000 2.333 45 L HA 0.183 4.522 4.340 -0.002 0.000 0.269 45 L C 0.874 177.329 176.870 -0.693 0.000 1.010 45 L CA -1.194 53.136 54.840 -0.851 0.000 0.818 45 L CB 1.649 42.873 42.059 -1.392 0.000 1.306 45 L HN 0.328 nan 8.230 nan 0.000 0.430 46 Y N 0.155 120.219 120.300 -0.394 0.000 2.538 46 Y HA -0.201 4.348 4.550 -0.002 0.000 0.287 46 Y C 1.190 177.049 175.900 -0.068 0.000 1.157 46 Y CA 0.611 58.609 58.100 -0.170 0.000 1.338 46 Y CB -0.966 37.470 38.460 -0.040 0.000 0.970 46 Y HN 0.439 nan 8.280 nan 0.000 0.564 47 F N 0.316 120.061 119.950 -0.342 0.000 2.647 47 F HA 0.445 4.971 4.527 -0.002 0.000 0.300 47 F C -0.649 175.205 175.800 0.089 0.000 1.106 47 F CA -1.501 56.439 58.000 -0.099 0.000 1.313 47 F CB -0.438 38.432 39.000 -0.217 0.000 1.007 47 F HN 0.105 nan 8.300 nan 0.000 0.536 48 D N 0.178 120.511 120.400 -0.112 0.000 2.566 48 D HA 0.678 5.317 4.640 -0.002 0.000 0.254 48 D C -1.219 175.102 176.300 0.035 0.000 1.090 48 D CA -0.640 53.384 54.000 0.040 0.000 1.034 48 D CB 1.932 42.636 40.800 -0.160 0.000 1.434 48 D HN 0.121 nan 8.370 nan 0.000 0.509 49 L N -0.095 121.158 121.223 0.050 0.000 2.422 49 L HA 0.526 4.865 4.340 -0.002 0.000 0.264 49 L C -0.795 175.932 176.870 -0.239 0.000 0.984 49 L CA -1.013 53.773 54.840 -0.090 0.000 0.819 49 L CB 2.088 44.149 42.059 0.004 0.000 1.330 49 L HN 0.405 nan 8.230 nan 0.000 0.410 50 I N 1.873 122.218 120.570 -0.374 0.000 2.377 50 I HA 0.403 4.572 4.170 -0.002 0.000 0.293 50 I C -1.118 174.735 176.117 -0.439 0.000 0.987 50 I CA -0.547 60.517 61.300 -0.393 0.000 1.185 50 I CB 1.523 39.289 38.000 -0.391 0.000 1.341 50 I HN 0.401 nan 8.210 nan 0.000 0.455 51 Y N 2.852 123.041 120.300 -0.185 0.000 2.524 51 Y HA 0.288 4.837 4.550 -0.002 0.000 0.344 51 Y C 0.498 176.346 175.900 -0.086 0.000 1.012 51 Y CA -0.709 57.320 58.100 -0.118 0.000 1.068 51 Y CB 2.078 40.471 38.460 -0.111 0.000 1.249 51 Y HN 0.363 nan 8.280 nan 0.000 0.468 52 S N 3.396 119.164 115.700 0.114 0.000 2.921 52 S HA 0.500 4.969 4.470 -0.002 0.000 0.244 52 S C -0.820 173.838 174.600 0.097 0.000 1.291 52 S CA -0.383 57.868 58.200 0.084 0.000 1.010 52 S CB -1.135 62.096 63.200 0.052 0.000 1.255 52 S HN 0.464 nan 8.310 nan 0.000 0.492 53 I N 4.081 124.718 120.570 0.112 0.000 2.354 53 I HA 0.383 4.552 4.170 -0.002 0.000 0.292 53 I C 0.008 176.232 176.117 0.179 0.000 0.989 53 I CA -0.649 60.718 61.300 0.110 0.000 1.188 53 I CB 1.577 39.618 38.000 0.068 0.000 1.342 53 I HN 0.201 nan 8.210 nan 0.000 0.457 54 K N 4.063 124.514 120.400 0.086 0.000 2.211 54 K HA 0.190 4.509 4.320 -0.002 0.000 0.275 54 K C -0.615 175.907 176.600 -0.130 0.000 1.024 54 K CA -0.762 55.526 56.287 0.002 0.000 0.887 54 K CB 1.282 33.770 32.500 -0.020 0.000 1.084 54 K HN 0.442 nan 8.250 nan 0.000 0.463 55 D N 2.883 123.010 120.400 -0.454 0.000 2.398 55 D HA -0.049 4.590 4.640 -0.002 0.000 0.250 55 D C 1.146 177.262 176.300 -0.307 0.000 1.287 55 D CA 0.081 53.704 54.000 -0.629 0.000 0.992 55 D CB 0.553 40.588 40.800 -1.275 0.000 1.071 55 D HN 0.596 nan 8.370 nan 0.000 0.514 56 T N 1.598 116.044 114.554 -0.180 0.000 2.622 56 T HA -0.293 4.056 4.350 -0.002 0.000 0.266 56 T C 1.764 176.402 174.700 -0.103 0.000 1.047 56 T CA 1.366 63.399 62.100 -0.111 0.000 1.159 56 T CB -0.320 68.507 68.868 -0.069 0.000 0.863 56 T HN 0.445 nan 8.240 nan 0.000 0.422 57 K N 1.433 121.773 120.400 -0.100 0.000 1.974 57 K HA -0.178 4.141 4.320 -0.002 0.000 0.231 57 K C 1.810 178.365 176.600 -0.074 0.000 1.035 57 K CA 2.278 58.523 56.287 -0.070 0.000 1.044 57 K CB -0.482 31.985 32.500 -0.055 0.000 0.738 57 K HN 0.491 nan 8.250 nan 0.000 0.447 58 L N -0.997 120.172 121.223 -0.090 0.000 2.653 58 L HA 0.431 4.770 4.340 -0.002 0.000 0.231 58 L C 0.644 177.445 176.870 -0.116 0.000 1.153 58 L CA 0.307 55.097 54.840 -0.083 0.000 0.933 58 L CB -0.077 41.948 42.059 -0.057 0.000 1.175 58 L HN 0.494 nan 8.230 nan 0.000 0.473 59 G N 1.213 109.913 108.800 -0.166 0.000 2.386 59 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.295 59 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.295 59 G C 0.655 175.450 174.900 -0.175 0.000 0.979 59 G CA 0.750 45.739 45.100 -0.184 0.000 1.193 59 G HN 0.477 nan 8.290 nan 0.000 0.508 60 N N -0.862 117.692 118.700 -0.243 0.000 2.388 60 N HA 0.161 4.900 4.740 -0.002 0.000 0.176 60 N C 0.492 176.028 175.510 0.044 0.000 1.062 60 N CA 1.370 54.360 53.050 -0.101 0.000 0.895 60 N CB 0.241 38.709 38.487 -0.033 0.000 1.018 60 N HN 0.855 nan 8.380 nan 0.000 0.456 61 Y N -2.270 118.070 120.300 0.066 0.000 2.562 61 Y HA 0.558 5.107 4.550 -0.002 0.000 0.345 61 Y C -0.158 175.761 175.900 0.031 0.000 1.045 61 Y CA -1.147 56.992 58.100 0.065 0.000 1.028 61 Y CB 0.915 39.431 38.460 0.094 0.000 1.297 61 Y HN -0.333 nan 8.280 nan 0.000 0.463 62 D N -0.116 120.434 120.400 0.250 0.000 2.455 62 D HA 0.108 4.747 4.640 -0.002 0.000 0.228 62 D C -0.562 175.859 176.300 0.202 0.000 1.070 62 D CA 0.562 54.660 54.000 0.163 0.000 0.881 62 D CB 0.621 41.474 40.800 0.089 0.000 1.087 62 D HN 0.554 nan 8.370 nan 0.000 0.498 63 N N 0.387 119.225 118.700 0.230 0.000 2.265 63 N HA 0.431 5.170 4.740 -0.002 0.000 0.300 63 N C -0.997 174.569 175.510 0.093 0.000 1.148 63 N CA -0.393 52.761 53.050 0.173 0.000 0.772 63 N CB 3.394 42.023 38.487 0.238 0.000 1.434 63 N HN -0.265 nan 8.380 nan 0.000 0.481 64 V N 1.068 120.936 119.914 -0.078 0.000 2.577 64 V HA 0.391 4.510 4.120 -0.002 0.000 0.303 64 V C -0.014 175.848 176.094 -0.386 0.000 1.042 64 V CA -0.817 61.328 62.300 -0.258 0.000 0.872 64 V CB 2.394 34.041 31.823 -0.292 0.000 0.998 64 V HN 0.553 nan 8.190 nan 0.000 0.423 65 R N 3.395 123.569 120.500 -0.543 0.000 2.229 65 R HA 0.681 5.020 4.340 -0.002 0.000 0.328 65 R C -1.467 174.604 176.300 -0.381 0.000 1.009 65 R CA -0.295 55.444 56.100 -0.601 0.000 0.864 65 R CB 1.457 31.342 30.300 -0.692 0.000 1.085 65 R HN 0.549 nan 8.270 nan 0.000 0.453 66 V N 4.896 124.653 119.914 -0.262 0.000 2.357 66 V HA 0.269 4.388 4.120 -0.002 0.000 0.284 66 V C -0.250 175.649 176.094 -0.326 0.000 1.018 66 V CA -0.662 61.461 62.300 -0.295 0.000 0.841 66 V CB 1.440 33.167 31.823 -0.159 0.000 0.991 66 V HN 0.809 nan 8.190 nan 0.000 0.437 67 E N 3.812 123.787 120.200 -0.375 0.000 2.204 67 E HA 0.624 4.973 4.350 -0.002 0.000 0.276 67 E C -1.352 175.143 176.600 -0.176 0.000 0.974 67 E CA -0.367 55.968 56.400 -0.107 0.000 0.815 67 E CB 1.937 31.679 29.700 0.069 0.000 1.119 67 E HN 0.519 nan 8.360 nan 0.000 0.393 68 F N 0.822 120.936 119.950 0.273 0.000 2.575 68 F HA 0.286 4.812 4.527 -0.001 0.000 0.330 68 F C 1.545 177.428 175.800 0.138 0.000 1.056 68 F CA -0.822 57.301 58.000 0.206 0.000 0.964 68 F CB 1.217 40.328 39.000 0.185 0.000 1.258 68 F HN 0.345 nan 8.300 nan 0.000 0.484 69 K N 0.267 120.832 120.400 0.274 0.000 2.152 69 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 69 K C -0.334 176.294 176.600 0.047 0.000 1.048 69 K CA 1.514 57.854 56.287 0.088 0.000 0.933 69 K CB -0.115 32.425 32.500 0.067 0.000 0.721 69 K HN 0.826 nan 8.250 nan 0.000 0.447 70 N N -2.532 116.259 118.700 0.152 0.000 3.020 70 N HA 0.023 4.762 4.740 -0.002 0.000 0.248 70 N C -0.319 175.332 175.510 0.234 0.000 1.480 70 N CA -0.910 52.226 53.050 0.142 0.000 0.874 70 N CB 0.779 39.322 38.487 0.093 0.000 1.433 70 N HN -0.246 nan 8.380 nan 0.000 0.530 71 K N -0.739 119.830 120.400 0.281 0.000 2.097 71 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 71 K C 0.166 176.838 176.600 0.120 0.000 1.049 71 K CA 1.648 58.113 56.287 0.296 0.000 0.933 71 K CB -0.260 32.452 32.500 0.353 0.000 0.717 71 K HN 0.497 nan 8.250 nan 0.000 0.442 72 D N 0.981 121.423 120.400 0.069 0.000 2.092 72 D HA -0.186 4.453 4.640 -0.002 0.000 0.193 72 D C 1.903 178.162 176.300 -0.068 0.000 0.994 72 D CA 0.902 54.901 54.000 -0.003 0.000 0.828 72 D CB -0.246 40.553 40.800 -0.003 0.000 0.963 72 D HN 0.101 nan 8.370 nan 0.000 0.450 73 L N 0.970 122.154 121.223 -0.064 0.000 2.013 73 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 73 L C 2.377 178.950 176.870 -0.495 0.000 1.073 73 L CA 1.615 56.332 54.840 -0.204 0.000 0.753 73 L CB -1.219 40.784 42.059 -0.093 0.000 0.890 73 L HN -0.020 nan 8.230 nan 0.000 0.432 74 A N -1.050 121.529 122.820 -0.401 0.000 1.877 74 A HA -0.213 4.106 4.320 -0.002 0.000 0.216 74 A C 2.037 179.527 177.584 -0.156 0.000 1.186 74 A CA 1.841 53.689 52.037 -0.315 0.000 0.620 74 A CB -0.654 18.360 19.000 0.024 0.000 0.822 74 A HN 0.446 nan 8.150 nan 0.000 0.443 75 D N -0.548 119.792 120.400 -0.101 0.000 2.144 75 D HA -0.147 4.492 4.640 -0.002 0.000 0.199 75 D C 1.856 178.070 176.300 -0.143 0.000 0.984 75 D CA 1.436 55.385 54.000 -0.085 0.000 0.834 75 D CB -0.230 40.536 40.800 -0.057 0.000 0.955 75 D HN 0.605 nan 8.370 nan 0.000 0.465 76 K N -0.191 120.066 120.400 -0.238 0.000 2.103 76 K HA -0.174 4.145 4.320 -0.002 0.000 0.207 76 K C 1.079 177.370 176.600 -0.516 0.000 1.048 76 K CA 1.202 57.239 56.287 -0.416 0.000 0.930 76 K CB 0.005 32.144 32.500 -0.601 0.000 0.716 76 K HN 0.228 nan 8.250 nan 0.000 0.444 77 Y N -0.320 119.907 120.300 -0.122 0.000 2.481 77 Y HA 0.190 4.739 4.550 -0.001 0.000 0.247 77 Y C 1.700 177.586 175.900 -0.023 0.000 1.151 77 Y CA -0.363 57.714 58.100 -0.039 0.000 1.238 77 Y CB 0.391 38.857 38.460 0.010 0.000 1.179 77 Y HN -0.048 nan 8.280 nan 0.000 0.524 78 K N 0.894 121.316 120.400 0.037 0.000 2.059 78 K HA -0.215 4.104 4.320 -0.002 0.000 0.212 78 K C 0.287 176.864 176.600 -0.038 0.000 1.050 78 K CA 2.253 58.529 56.287 -0.019 0.000 0.927 78 K CB -0.060 32.413 32.500 -0.045 0.000 0.714 78 K HN 0.264 nan 8.250 nan 0.000 0.447 79 D N 0.225 120.614 120.400 -0.018 0.000 2.402 79 D HA 0.075 4.714 4.640 -0.002 0.000 0.216 79 D C -0.381 175.930 176.300 0.020 0.000 1.128 79 D CA 0.161 54.149 54.000 -0.020 0.000 0.833 79 D CB 0.622 41.418 40.800 -0.007 0.000 0.971 79 D HN 0.196 nan 8.370 nan 0.000 0.503 80 K N 0.268 120.705 120.400 0.062 0.000 2.095 80 K HA 0.317 4.636 4.320 -0.002 0.000 0.252 80 K C -0.614 176.059 176.600 0.122 0.000 0.977 80 K CA -0.692 55.684 56.287 0.148 0.000 0.900 80 K CB 1.370 33.980 32.500 0.183 0.000 1.060 80 K HN -0.161 nan 8.250 nan 0.000 0.449 81 Y N 1.108 121.488 120.300 0.133 0.000 2.336 81 Y HA 0.206 4.754 4.550 -0.002 0.000 0.335 81 Y C 0.367 176.372 175.900 0.176 0.000 1.046 81 Y CA -0.453 57.720 58.100 0.121 0.000 1.198 81 Y CB 0.945 39.431 38.460 0.043 0.000 1.182 81 Y HN 0.246 nan 8.280 nan 0.000 0.502 82 V N -0.352 119.701 119.914 0.231 0.000 3.141 82 V HA 0.663 4.782 4.120 -0.002 0.000 0.312 82 V C -0.994 175.182 176.094 0.136 0.000 1.157 82 V CA -1.122 61.296 62.300 0.196 0.000 1.041 82 V CB 2.487 34.383 31.823 0.121 0.000 1.071 82 V HN 0.486 nan 8.190 nan 0.000 0.441 83 D N 0.933 121.399 120.400 0.110 0.000 2.192 83 D HA 0.668 5.307 4.640 -0.002 0.000 0.246 83 D C -0.821 175.466 176.300 -0.021 0.000 1.042 83 D CA -0.063 53.991 54.000 0.090 0.000 0.847 83 D CB 2.208 43.083 40.800 0.125 0.000 1.186 83 D HN 0.531 nan 8.370 nan 0.000 0.461 84 V N 2.639 122.514 119.914 -0.066 0.000 2.495 84 V HA 0.555 4.674 4.120 -0.002 0.000 0.298 84 V C -0.750 175.345 176.094 0.002 0.000 1.031 84 V CA -0.836 61.382 62.300 -0.138 0.000 0.871 84 V CB 1.690 33.295 31.823 -0.363 0.000 0.988 84 V HN 0.459 nan 8.190 nan 0.000 0.432 85 F N 2.771 122.637 119.950 -0.140 0.000 2.630 85 F HA 0.788 5.314 4.527 -0.002 0.000 0.325 85 F C 0.066 175.779 175.800 -0.144 0.000 1.184 85 F CA 0.126 58.067 58.000 -0.099 0.000 1.011 85 F CB 1.969 40.944 39.000 -0.042 0.000 1.268 85 F HN 0.763 nan 8.300 nan 0.000 0.480 86 G N 2.565 111.242 108.800 -0.205 0.000 2.506 86 G HA2 0.593 4.552 3.960 -0.002 0.000 0.292 86 G HA3 0.593 4.552 3.960 -0.002 0.000 0.292 86 G C -2.114 172.638 174.900 -0.247 0.000 1.425 86 G CA -0.360 44.664 45.100 -0.126 0.000 0.788 86 G HN 0.887 nan 8.290 nan 0.000 0.490 87 A N 0.783 123.541 122.820 -0.104 0.000 2.328 87 A HA 0.675 4.994 4.320 -0.002 0.000 0.284 87 A C 0.312 177.880 177.584 -0.026 0.000 1.160 87 A CA -0.577 51.420 52.037 -0.067 0.000 0.818 87 A CB 0.172 19.181 19.000 0.016 0.000 1.087 87 A HN 1.025 nan 8.150 nan 0.000 0.504 88 N N 1.017 119.657 118.700 -0.100 0.000 2.432 88 N HA 0.664 5.403 4.740 -0.002 0.000 0.292 88 N C -0.996 174.442 175.510 -0.121 0.000 1.193 88 N CA -0.378 52.554 53.050 -0.196 0.000 0.878 88 N CB 1.436 39.641 38.487 -0.471 0.000 1.252 88 N HN 0.664 nan 8.380 nan 0.000 0.520 89 Y N -3.090 116.998 120.300 -0.353 0.000 2.581 89 Y HA 0.563 5.112 4.550 -0.002 0.000 0.345 89 Y C -0.594 175.048 175.900 -0.430 0.000 1.036 89 Y CA -1.026 56.928 58.100 -0.243 0.000 1.042 89 Y CB 1.054 39.487 38.460 -0.046 0.000 1.289 89 Y HN 0.419 nan 8.280 nan 0.000 0.471 90 Y N -0.416 119.939 120.300 0.092 0.000 2.664 90 Y HA 0.187 4.737 4.550 -0.001 0.000 0.278 90 Y C 0.213 176.144 175.900 0.051 0.000 1.130 90 Y CA -0.404 57.682 58.100 -0.023 0.000 1.260 90 Y CB -0.070 38.411 38.460 0.035 0.000 1.369 90 Y HN 0.650 nan 8.280 nan 0.000 0.499 91 Y N 3.958 124.406 120.300 0.247 0.000 2.650 91 Y HA 0.059 4.608 4.550 -0.002 0.000 0.331 91 Y C 0.611 176.566 175.900 0.092 0.000 1.165 91 Y CA -0.235 57.945 58.100 0.134 0.000 1.473 91 Y CB -0.031 38.514 38.460 0.141 0.000 1.224 91 Y HN 0.310 nan 8.280 nan 0.000 0.533 92 Q N 2.053 121.448 119.800 -0.675 0.000 2.493 92 Q HA -0.266 4.073 4.340 -0.002 0.000 0.260 92 Q C -0.332 175.241 176.000 -0.712 0.000 0.873 92 Q CA 0.896 56.254 55.803 -0.742 0.000 1.150 92 Q CB -1.991 26.513 28.738 -0.390 0.000 1.393 92 Q HN 0.669 nan 8.270 nan 0.000 0.607 93 c N 1.713 119.872 118.600 -0.736 0.000 2.246 93 c HA 0.631 5.200 4.570 -0.002 0.000 0.329 93 c C -0.251 173.447 174.090 -0.653 0.000 1.221 93 c CA -0.235 55.786 56.329 -0.514 0.000 1.697 93 c CB -0.689 41.528 42.510 -0.489 0.000 2.312 93 c HN 0.271 nan 8.230 nan 0.000 0.509 94 Y N 6.351 126.649 120.300 -0.003 0.000 2.477 94 Y HA 0.827 5.376 4.550 -0.002 0.000 0.347 94 Y C -0.022 175.803 175.900 -0.126 0.000 0.981 94 Y CA -0.849 57.172 58.100 -0.132 0.000 1.033 94 Y CB 1.399 39.819 38.460 -0.068 0.000 1.245 94 Y HN 0.770 nan 8.280 nan 0.000 0.455 95 F N -1.041 118.679 119.950 -0.383 0.000 3.132 95 F HA 0.710 5.237 4.527 -0.001 0.000 0.331 95 F C -1.629 173.752 175.800 -0.699 0.000 1.108 95 F CA -1.085 56.305 58.000 -1.015 0.000 0.858 95 F CB 0.804 39.495 39.000 -0.515 0.000 1.420 95 F HN 0.455 nan 8.300 nan 0.000 0.454 96 S N -0.562 114.957 115.700 -0.302 0.000 2.537 96 S HA 0.854 5.323 4.470 -0.002 0.000 0.271 96 S C -0.809 173.855 174.600 0.108 0.000 1.148 96 S CA -0.216 57.914 58.200 -0.117 0.000 0.868 96 S CB 1.458 64.539 63.200 -0.199 0.000 1.115 96 S HN 1.561 nan 8.310 nan 0.000 0.461 97 K N 0.839 121.303 120.400 0.106 0.000 3.861 97 K HA 0.965 5.284 4.320 -0.002 0.000 0.225 97 K C 0.611 177.239 176.600 0.047 0.000 1.097 97 K CA 0.396 56.736 56.287 0.087 0.000 1.792 97 K CB -1.130 31.421 32.500 0.086 0.000 2.642 97 K HN 1.814 nan 8.250 nan 0.000 0.702 111 K N -0.176 120.272 120.400 0.080 0.000 2.466 111 K HA 0.871 5.190 4.320 -0.002 0.000 0.260 111 K C -0.807 175.839 176.600 0.076 0.000 1.011 111 K CA -0.693 55.665 56.287 0.118 0.000 0.871 111 K CB 2.331 34.806 32.500 -0.042 0.000 1.404 111 K HN 0.714 nan 8.250 nan 0.000 0.450 112 T N -0.574 113.916 114.554 -0.107 0.000 2.883 112 T HA 0.594 4.943 4.350 -0.002 0.000 0.296 112 T C -1.381 172.999 174.700 -0.533 0.000 1.117 112 T CA -0.406 61.385 62.100 -0.514 0.000 1.006 112 T CB 1.224 69.522 68.868 -0.949 0.000 1.191 112 T HN 0.724 nan 8.240 nan 0.000 0.508 113 c N 2.903 120.992 118.600 -0.852 0.000 2.971 113 c HA 0.962 5.531 4.570 -0.002 0.000 0.310 113 c C -0.428 173.197 174.090 -0.774 0.000 1.285 113 c CA -0.751 55.068 56.329 -0.849 0.000 1.593 113 c CB 1.106 42.968 42.510 -1.082 0.000 2.076 113 c HN 1.093 nan 8.230 nan 0.000 0.472 114 M N 0.426 119.706 119.600 -0.534 0.000 3.147 114 M HA 0.638 5.117 4.480 -0.002 0.000 0.276 114 M C -2.379 173.651 176.300 -0.451 0.000 1.211 114 M CA -0.686 54.430 55.300 -0.307 0.000 0.820 114 M CB 1.629 34.077 32.600 -0.253 0.000 1.621 114 M HN 0.587 nan 8.290 nan 0.000 0.507 115 Y N 0.168 120.445 120.300 -0.040 0.000 2.425 115 Y HA 0.701 5.250 4.550 -0.002 0.000 0.344 115 Y C 0.932 176.729 175.900 -0.172 0.000 0.969 115 Y CA 0.445 58.475 58.100 -0.116 0.000 1.052 115 Y CB 1.934 40.386 38.460 -0.013 0.000 1.215 115 Y HN 1.163 nan 8.280 nan 0.000 0.451 116 G N 1.606 110.254 108.800 -0.253 0.000 2.614 116 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.303 116 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.303 116 G C 1.016 175.822 174.900 -0.156 0.000 1.270 116 G CA 0.524 45.497 45.100 -0.212 0.000 0.988 116 G HN 2.027 nan 8.290 nan 0.000 0.551 117 G N -2.818 105.945 108.800 -0.062 0.000 2.168 117 G HA2 0.095 4.054 3.960 -0.002 0.000 0.257 117 G HA3 0.095 4.054 3.960 -0.002 0.000 0.257 117 G C 0.294 175.152 174.900 -0.071 0.000 0.997 117 G CA 1.077 46.147 45.100 -0.050 0.000 0.708 117 G HN 1.830 nan 8.290 nan 0.000 0.520 118 V N 1.482 121.335 119.914 -0.102 0.000 2.398 118 V HA 0.768 4.887 4.120 -0.002 0.000 0.286 118 V C 0.494 176.435 176.094 -0.255 0.000 1.026 118 V CA 0.211 62.388 62.300 -0.204 0.000 0.868 118 V CB 1.686 33.354 31.823 -0.258 0.000 0.982 118 V HN 0.729 nan 8.190 nan 0.000 0.443 119 T N 0.782 115.260 114.554 -0.126 0.000 2.861 119 T HA 0.562 4.911 4.350 -0.002 0.000 0.287 119 T C -0.524 174.228 174.700 0.086 0.000 1.003 119 T CA -0.754 61.338 62.100 -0.013 0.000 0.977 119 T CB 1.872 70.748 68.868 0.014 0.000 0.996 119 T HN 0.689 nan 8.240 nan 0.000 0.448 120 E N 1.003 121.329 120.200 0.210 0.000 2.415 120 E HA 0.031 4.380 4.350 -0.002 0.000 0.263 120 E C 0.713 177.422 176.600 0.182 0.000 0.995 120 E CA -0.061 56.491 56.400 0.253 0.000 0.915 120 E CB 0.512 30.363 29.700 0.251 0.000 0.951 120 E HN 0.818 nan 8.360 nan 0.000 0.449 121 H N 4.398 123.548 119.070 0.135 0.000 2.256 121 H HA -0.089 4.466 4.556 -0.002 0.000 0.301 121 H C 0.633 176.004 175.328 0.072 0.000 1.062 121 H CA 1.635 57.744 56.048 0.101 0.000 1.283 121 H CB 0.007 29.846 29.762 0.128 0.000 1.379 121 H HN 0.565 nan 8.280 nan 0.000 0.493 122 N N 0.320 119.162 118.700 0.237 0.000 2.292 122 N HA -0.128 4.611 4.740 -0.002 0.000 0.258 122 N C 0.663 176.194 175.510 0.035 0.000 1.261 122 N CA 1.356 54.485 53.050 0.132 0.000 0.845 122 N CB 0.212 38.775 38.487 0.128 0.000 1.064 122 N HN 0.881 nan 8.380 nan 0.000 0.471 123 G N 3.120 111.921 108.800 0.001 0.000 2.175 123 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.265 123 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.265 123 G C 0.715 175.594 174.900 -0.035 0.000 0.979 123 G CA 0.685 45.778 45.100 -0.012 0.000 0.663 123 G HN 0.729 nan 8.290 nan 0.000 0.533 124 N N -0.392 118.261 118.700 -0.077 0.000 2.184 124 N HA 0.154 4.893 4.740 -0.002 0.000 0.206 124 N C 0.775 176.207 175.510 -0.130 0.000 1.151 124 N CA 0.152 53.151 53.050 -0.085 0.000 0.878 124 N CB 0.205 38.651 38.487 -0.068 0.000 1.014 124 N HN 0.395 nan 8.380 nan 0.000 0.512 125 Q N 0.261 119.964 119.800 -0.162 0.000 2.221 125 Q HA 0.390 4.729 4.340 -0.002 0.000 0.242 125 Q C -0.488 175.443 176.000 -0.115 0.000 0.940 125 Q CA -0.238 55.466 55.803 -0.165 0.000 0.896 125 Q CB 1.952 30.581 28.738 -0.180 0.000 1.226 125 Q HN 0.197 nan 8.270 nan 0.000 0.463 126 L N 0.684 121.827 121.223 -0.133 0.000 2.370 126 L HA 0.311 4.650 4.340 -0.002 0.000 0.266 126 L C 0.269 177.061 176.870 -0.131 0.000 1.002 126 L CA -0.664 54.106 54.840 -0.116 0.000 0.818 126 L CB 1.816 43.801 42.059 -0.123 0.000 1.325 126 L HN 0.490 nan 8.230 nan 0.000 0.418 127 D N 0.328 120.676 120.400 -0.087 0.000 2.183 127 D HA -0.012 4.627 4.640 -0.002 0.000 0.203 127 D C -0.070 176.179 176.300 -0.084 0.000 0.969 127 D CA 1.519 55.477 54.000 -0.070 0.000 0.842 127 D CB 0.324 41.104 40.800 -0.033 0.000 0.957 127 D HN 0.321 nan 8.370 nan 0.000 0.484 128 K N -0.745 119.603 120.400 -0.088 0.000 2.395 128 K HA 0.340 4.659 4.320 -0.002 0.000 0.247 128 K C -1.139 175.401 176.600 -0.101 0.000 0.973 128 K CA -0.882 55.374 56.287 -0.051 0.000 0.828 128 K CB 1.666 34.180 32.500 0.023 0.000 1.272 128 K HN -0.133 nan 8.250 nan 0.000 0.439 129 Y N 1.251 121.559 120.300 0.014 0.000 2.425 129 Y HA 0.109 4.658 4.550 -0.001 0.000 0.331 129 Y C 0.813 176.716 175.900 0.004 0.000 1.157 129 Y CA 0.151 58.258 58.100 0.012 0.000 1.372 129 Y CB 0.645 39.118 38.460 0.021 0.000 1.253 129 Y HN 0.324 nan 8.280 nan 0.000 0.536 130 R N 1.130 121.711 120.500 0.135 0.000 2.536 130 R HA 0.541 4.880 4.340 -0.002 0.000 0.279 130 R C -0.933 175.412 176.300 0.075 0.000 1.001 130 R CA -0.455 55.689 56.100 0.072 0.000 1.027 130 R CB 0.896 31.214 30.300 0.030 0.000 1.096 130 R HN 0.659 nan 8.270 nan 0.000 0.502 131 S N 3.276 118.997 115.700 0.035 0.000 2.451 131 S HA 0.462 4.931 4.470 -0.002 0.000 0.301 131 S C -0.603 173.982 174.600 -0.025 0.000 1.116 131 S CA -0.575 57.627 58.200 0.004 0.000 1.093 131 S CB 0.986 64.181 63.200 -0.008 0.000 1.017 131 S HN 0.447 nan 8.310 nan 0.000 0.482 132 I N 2.985 123.525 120.570 -0.050 0.000 2.362 132 I HA 0.260 4.429 4.170 -0.002 0.000 0.289 132 I C 0.673 176.695 176.117 -0.157 0.000 0.994 132 I CA -0.261 60.993 61.300 -0.076 0.000 1.158 132 I CB 1.866 39.837 38.000 -0.049 0.000 1.315 132 I HN 0.585 nan 8.210 nan 0.000 0.451 133 T N 4.818 119.272 114.554 -0.167 0.000 2.869 133 T HA 0.583 4.932 4.350 -0.002 0.000 0.295 133 T C -0.370 174.122 174.700 -0.347 0.000 0.987 133 T CA -0.515 61.434 62.100 -0.252 0.000 1.109 133 T CB 0.936 69.694 68.868 -0.184 0.000 0.932 133 T HN 0.218 nan 8.240 nan 0.000 0.518 134 V N 5.203 124.777 119.914 -0.566 0.000 2.448 134 V HA 0.528 4.647 4.120 -0.002 0.000 0.295 134 V C 0.308 176.071 176.094 -0.551 0.000 1.025 134 V CA -0.938 60.968 62.300 -0.655 0.000 0.859 134 V CB 1.493 32.620 31.823 -1.161 0.000 0.988 134 V HN 0.870 nan 8.190 nan 0.000 0.431 135 R N 3.334 123.597 120.500 -0.395 0.000 2.343 135 R HA 0.635 4.974 4.340 -0.002 0.000 0.320 135 R C -1.275 174.732 176.300 -0.488 0.000 0.956 135 R CA -0.587 55.262 56.100 -0.419 0.000 0.836 135 R CB 2.151 32.240 30.300 -0.351 0.000 1.151 135 R HN 0.507 nan 8.270 nan 0.000 0.450 136 V N 4.985 124.603 119.914 -0.494 0.000 2.427 136 V HA 0.412 4.531 4.120 -0.002 0.000 0.286 136 V C -0.527 175.201 176.094 -0.610 0.000 1.034 136 V CA -0.428 61.624 62.300 -0.413 0.000 0.893 136 V CB 0.968 32.688 31.823 -0.172 0.000 0.982 136 V HN 0.500 nan 8.190 nan 0.000 0.452 137 F N 2.483 122.180 119.950 -0.422 0.000 2.467 137 F HA 0.529 5.055 4.527 -0.002 0.000 0.336 137 F C 0.473 176.143 175.800 -0.217 0.000 1.123 137 F CA -0.627 57.178 58.000 -0.326 0.000 0.964 137 F CB 1.638 40.368 39.000 -0.449 0.000 1.136 137 F HN 0.429 nan 8.300 nan 0.000 0.447 138 E N 3.001 123.233 120.200 0.053 0.000 2.145 138 E HA 0.202 4.551 4.350 -0.002 0.000 0.262 138 E C -0.986 175.682 176.600 0.113 0.000 0.883 138 E CA -0.513 55.935 56.400 0.081 0.000 0.748 138 E CB 1.009 30.772 29.700 0.105 0.000 1.140 138 E HN 0.572 nan 8.360 nan 0.000 0.417 139 D N 2.761 123.234 120.400 0.122 0.000 2.772 139 D HA -0.219 4.420 4.640 -0.002 0.000 0.233 139 D C 0.902 177.267 176.300 0.109 0.000 1.143 139 D CA 1.481 55.544 54.000 0.105 0.000 0.700 139 D CB -1.162 39.689 40.800 0.085 0.000 1.076 139 D HN 1.018 nan 8.370 nan 0.000 0.430 140 G N -1.093 107.799 108.800 0.152 0.000 2.225 140 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.254 140 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.254 140 G C 0.242 175.300 174.900 0.263 0.000 0.988 140 G CA 0.609 45.810 45.100 0.169 0.000 0.625 140 G HN 0.336 nan 8.290 nan 0.000 0.527 141 K N 0.801 121.325 120.400 0.206 0.000 2.183 141 K HA 0.273 4.592 4.320 -0.002 0.000 0.274 141 K C -0.275 176.344 176.600 0.031 0.000 1.009 141 K CA -0.735 55.637 56.287 0.142 0.000 0.888 141 K CB 1.269 33.805 32.500 0.060 0.000 1.078 141 K HN 0.346 nan 8.250 nan 0.000 0.459 142 N N 3.947 122.577 118.700 -0.117 0.000 2.663 142 N HA 0.011 4.750 4.740 -0.002 0.000 0.250 142 N C 0.052 175.402 175.510 -0.267 0.000 1.129 142 N CA -0.215 52.539 53.050 -0.494 0.000 0.995 142 N CB 0.292 38.383 38.487 -0.661 0.000 1.324 142 N HN 0.257 nan 8.380 nan 0.000 0.512 143 L N 2.687 123.790 121.223 -0.200 0.000 2.477 143 L HA 0.287 4.626 4.340 -0.002 0.000 0.220 143 L C -0.100 176.707 176.870 -0.106 0.000 1.106 143 L CA 0.559 55.330 54.840 -0.115 0.000 0.851 143 L CB -0.067 41.954 42.059 -0.063 0.000 0.994 143 L HN 0.553 nan 8.230 nan 0.000 0.462 144 L N -1.821 119.318 121.223 -0.140 0.000 2.455 144 L HA 0.673 5.012 4.340 -0.002 0.000 0.264 144 L C -0.978 175.847 176.870 -0.074 0.000 0.968 144 L CA -0.038 54.765 54.840 -0.060 0.000 0.827 144 L CB 2.234 44.296 42.059 0.006 0.000 1.317 144 L HN -0.206 nan 8.230 nan 0.000 0.407 145 S N 3.966 119.663 115.700 -0.006 0.000 2.575 145 S HA 0.860 5.329 4.470 -0.002 0.000 0.278 145 S C -1.259 173.371 174.600 0.049 0.000 1.139 145 S CA -0.408 57.748 58.200 -0.075 0.000 0.954 145 S CB 1.189 64.292 63.200 -0.162 0.000 1.054 145 S HN 0.605 nan 8.310 nan 0.000 0.483 146 F N -0.223 119.594 119.950 -0.221 0.000 2.726 146 F HA 0.799 5.325 4.527 -0.002 0.000 0.324 146 F C -1.232 174.405 175.800 -0.272 0.000 1.140 146 F CA -1.125 56.708 58.000 -0.277 0.000 0.964 146 F CB 0.727 39.424 39.000 -0.505 0.000 1.399 146 F HN 0.253 nan 8.300 nan 0.000 0.491 147 D N 1.104 121.387 120.400 -0.195 0.000 2.342 147 D HA 0.576 5.215 4.640 -0.002 0.000 0.243 147 D C -0.856 175.365 176.300 -0.131 0.000 1.019 147 D CA -0.242 53.623 54.000 -0.226 0.000 0.864 147 D CB 2.592 43.324 40.800 -0.113 0.000 1.315 147 D HN 0.675 nan 8.370 nan 0.000 0.468 148 V N -0.928 118.907 119.914 -0.131 0.000 2.864 148 V HA 0.725 4.844 4.120 -0.002 0.000 0.314 148 V C -0.797 175.293 176.094 -0.008 0.000 1.073 148 V CA -0.796 61.486 62.300 -0.030 0.000 0.956 148 V CB 1.969 33.787 31.823 -0.008 0.000 1.023 148 V HN 0.280 nan 8.190 nan 0.000 0.435 149 Q N 0.858 120.675 119.800 0.030 0.000 2.348 149 Q HA 0.854 5.193 4.340 -0.002 0.000 0.271 149 Q C -0.430 175.659 176.000 0.148 0.000 1.067 149 Q CA -0.226 55.625 55.803 0.081 0.000 0.839 149 Q CB 2.082 30.842 28.738 0.037 0.000 1.354 149 Q HN 1.098 nan 8.270 nan 0.000 0.447 150 T N 0.541 115.231 114.554 0.226 0.000 2.942 150 T HA 0.452 4.801 4.350 -0.002 0.000 0.327 150 T C -1.237 173.530 174.700 0.111 0.000 1.360 150 T CA -0.701 61.508 62.100 0.180 0.000 1.055 150 T CB 0.536 69.423 68.868 0.033 0.000 1.261 150 T HN 0.739 nan 8.240 nan 0.000 0.485 151 N N 2.241 120.912 118.700 -0.049 0.000 2.338 151 N HA 0.240 4.979 4.740 -0.002 0.000 0.251 151 N C -0.530 174.887 175.510 -0.155 0.000 1.199 151 N CA -0.532 52.359 53.050 -0.264 0.000 0.879 151 N CB 0.180 38.267 38.487 -0.668 0.000 1.159 151 N HN 0.455 nan 8.380 nan 0.000 0.514 152 K N 0.360 120.710 120.400 -0.082 0.000 2.221 152 K HA 0.348 4.667 4.320 -0.002 0.000 0.258 152 K C 0.412 176.983 176.600 -0.047 0.000 0.944 152 K CA -0.685 55.560 56.287 -0.070 0.000 0.823 152 K CB 2.328 34.797 32.500 -0.052 0.000 1.113 152 K HN -0.082 nan 8.250 nan 0.000 0.431 153 K N 1.130 121.504 120.400 -0.044 0.000 2.062 153 K HA -0.015 4.304 4.320 -0.002 0.000 0.205 153 K C 0.193 176.788 176.600 -0.008 0.000 1.051 153 K CA 1.067 57.340 56.287 -0.024 0.000 0.941 153 K CB 0.212 32.699 32.500 -0.022 0.000 0.719 153 K HN 0.194 nan 8.250 nan 0.000 0.440 154 K N 1.732 122.128 120.400 -0.006 0.000 2.394 154 K HA 0.251 4.570 4.320 -0.002 0.000 0.260 154 K C -0.766 175.834 176.600 -0.000 0.000 0.967 154 K CA -0.405 55.886 56.287 0.008 0.000 0.855 154 K CB 1.846 34.359 32.500 0.022 0.000 1.101 154 K HN -0.104 nan 8.250 nan 0.000 0.433 155 V N -0.634 119.280 119.914 -0.001 0.000 2.715 155 V HA 0.542 4.661 4.120 -0.002 0.000 0.310 155 V C 0.547 176.633 176.094 -0.014 0.000 1.054 155 V CA -1.131 61.156 62.300 -0.021 0.000 0.928 155 V CB 1.333 33.133 31.823 -0.038 0.000 1.007 155 V HN 0.775 nan 8.190 nan 0.000 0.437 156 T N 0.538 115.075 114.554 -0.029 0.000 2.898 156 T HA 0.495 4.844 4.350 -0.002 0.000 0.301 156 T C 1.335 176.018 174.700 -0.030 0.000 1.049 156 T CA 0.180 62.268 62.100 -0.021 0.000 1.095 156 T CB 1.376 70.229 68.868 -0.025 0.000 0.976 156 T HN 1.392 nan 8.240 nan 0.000 0.539 157 A N 1.070 123.866 122.820 -0.041 0.000 1.972 157 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 157 A C 2.415 180.027 177.584 0.047 0.000 1.169 157 A CA 1.765 53.710 52.037 -0.153 0.000 0.635 157 A CB -1.041 17.797 19.000 -0.270 0.000 0.810 157 A HN 1.013 nan 8.150 nan 0.000 0.446 158 Q N -0.231 119.546 119.800 -0.037 0.000 2.045 158 Q HA -0.289 4.050 4.340 -0.002 0.000 0.206 158 Q C 2.094 178.088 176.000 -0.010 0.000 0.991 158 Q CA 2.212 57.837 55.803 -0.298 0.000 0.851 158 Q CB -0.259 28.111 28.738 -0.613 0.000 0.911 158 Q HN 0.794 nan 8.270 nan 0.000 0.418 159 E N -0.151 120.035 120.200 -0.024 0.000 2.085 159 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 159 E C 2.073 178.679 176.600 0.010 0.000 0.994 159 E CA 1.346 57.646 56.400 -0.166 0.000 0.801 159 E CB -0.135 29.209 29.700 -0.594 0.000 0.743 159 E HN 0.474 nan 8.360 nan 0.000 0.453 160 L N 0.628 121.911 121.223 0.099 0.000 2.093 160 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 160 L C 2.438 179.516 176.870 0.348 0.000 1.085 160 L CA 1.057 56.028 54.840 0.218 0.000 0.755 160 L CB -0.418 41.833 42.059 0.321 0.000 0.904 160 L HN 0.200 nan 8.230 nan 0.000 0.435 161 D N -0.279 120.414 120.400 0.489 0.000 2.117 161 D HA -0.262 4.377 4.640 -0.002 0.000 0.198 161 D C 2.063 178.659 176.300 0.493 0.000 0.982 161 D CA 1.258 55.598 54.000 0.567 0.000 0.828 161 D CB -0.049 41.214 40.800 0.772 0.000 0.967 161 D HN 0.324 nan 8.370 nan 0.000 0.464 162 Y N 0.894 121.462 120.300 0.446 0.000 2.145 162 Y HA -0.121 4.428 4.550 -0.002 0.000 0.286 162 Y C 2.162 178.313 175.900 0.419 0.000 1.145 162 Y CA 1.556 59.980 58.100 0.540 0.000 1.148 162 Y CB -0.391 38.328 38.460 0.433 0.000 0.981 162 Y HN -0.026 nan 8.280 nan 0.000 0.507 163 L N -0.715 120.695 121.223 0.313 0.000 2.017 163 L HA -0.251 4.088 4.340 -0.002 0.000 0.208 163 L C 2.388 179.374 176.870 0.193 0.000 1.073 163 L CA 1.925 56.889 54.840 0.206 0.000 0.745 163 L CB -1.083 41.100 42.059 0.207 0.000 0.894 163 L HN 0.214 nan 8.230 nan 0.000 0.432 164 T N -0.655 114.022 114.554 0.205 0.000 2.708 164 T HA -0.161 4.188 4.350 -0.002 0.000 0.266 164 T C 2.051 176.866 174.700 0.192 0.000 1.037 164 T CA 1.224 63.468 62.100 0.240 0.000 1.146 164 T CB -0.160 68.773 68.868 0.108 0.000 0.865 164 T HN 0.279 nan 8.240 nan 0.000 0.435 165 R N -0.188 120.366 120.500 0.090 0.000 2.092 165 R HA -0.066 4.273 4.340 -0.002 0.000 0.231 165 R C 2.423 178.731 176.300 0.014 0.000 1.119 165 R CA 1.286 57.366 56.100 -0.034 0.000 0.970 165 R CB -0.439 29.709 30.300 -0.253 0.000 0.864 165 R HN 0.462 nan 8.270 nan 0.000 0.440 166 H N -0.049 118.966 119.070 -0.091 0.000 2.387 166 H HA -0.189 4.366 4.556 -0.002 0.000 0.299 166 H C 1.726 177.027 175.328 -0.045 0.000 1.090 166 H CA 1.659 57.638 56.048 -0.114 0.000 1.332 166 H CB -0.271 29.281 29.762 -0.350 0.000 1.386 166 H HN 0.218 nan 8.280 nan 0.000 0.516 167 Y N 0.297 120.469 120.300 -0.213 0.000 2.200 167 Y HA -0.132 4.417 4.550 -0.001 0.000 0.290 167 Y C 2.211 177.867 175.900 -0.407 0.000 1.137 167 Y CA 1.562 59.440 58.100 -0.370 0.000 1.163 167 Y CB -0.216 37.965 38.460 -0.465 0.000 0.988 167 Y HN 0.202 nan 8.280 nan 0.000 0.518 168 L N -1.394 119.730 121.223 -0.165 0.000 2.201 168 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 168 L C 2.204 178.927 176.870 -0.246 0.000 1.105 168 L CA 0.606 55.314 54.840 -0.220 0.000 0.775 168 L CB -0.585 41.373 42.059 -0.168 0.000 0.913 168 L HN 0.129 nan 8.230 nan 0.000 0.440 169 V N 0.001 119.781 119.914 -0.223 0.000 2.307 169 V HA -0.264 3.855 4.120 -0.002 0.000 0.245 169 V C 2.484 178.466 176.094 -0.185 0.000 1.045 169 V CA 1.699 63.910 62.300 -0.149 0.000 1.024 169 V CB -0.384 31.435 31.823 -0.008 0.000 0.651 169 V HN 0.402 nan 8.190 nan 0.000 0.449 170 K N 0.186 120.397 120.400 -0.315 0.000 2.026 170 K HA -0.114 4.205 4.320 -0.002 0.000 0.208 170 K C 1.802 178.206 176.600 -0.328 0.000 1.048 170 K CA 1.592 57.681 56.287 -0.329 0.000 0.929 170 K CB -0.188 32.036 32.500 -0.460 0.000 0.713 170 K HN 0.464 nan 8.250 nan 0.000 0.439 171 N N -0.150 118.283 118.700 -0.445 0.000 2.356 171 N HA -0.002 4.737 4.740 -0.002 0.000 0.178 171 N C 0.835 176.206 175.510 -0.231 0.000 1.075 171 N CA 0.552 53.365 53.050 -0.393 0.000 0.889 171 N CB 0.624 38.733 38.487 -0.630 0.000 0.999 171 N HN 0.022 nan 8.380 nan 0.000 0.464 172 K N 0.677 120.970 120.400 -0.179 0.000 2.483 172 K HA 0.153 4.472 4.320 -0.002 0.000 0.206 172 K C -0.171 176.436 176.600 0.013 0.000 1.086 172 K CA -0.129 56.127 56.287 -0.050 0.000 1.052 172 K CB 1.050 33.541 32.500 -0.016 0.000 0.904 172 K HN -0.163 nan 8.250 nan 0.000 0.557 173 K N 1.104 121.474 120.400 -0.050 0.000 3.035 173 K HA -0.202 4.117 4.320 -0.002 0.000 0.262 173 K C 1.069 177.679 176.600 0.017 0.000 1.024 173 K CA 0.258 56.536 56.287 -0.015 0.000 0.748 173 K CB -2.072 30.422 32.500 -0.010 0.000 1.247 173 K HN 0.180 nan 8.250 nan 0.000 0.482 174 L N -0.323 120.855 121.223 -0.074 0.000 2.034 174 L HA -0.196 4.143 4.340 -0.002 0.000 0.217 174 L C 0.680 177.390 176.870 -0.266 0.000 1.077 174 L CA 2.007 56.703 54.840 -0.240 0.000 0.769 174 L CB -0.117 41.583 42.059 -0.599 0.000 0.890 174 L HN 0.337 nan 8.230 nan 0.000 0.435 175 Y N -0.862 119.471 120.300 0.055 0.000 2.425 175 Y HA 0.533 5.082 4.550 -0.002 0.000 0.344 175 Y C 0.287 176.220 175.900 0.055 0.000 0.969 175 Y CA -1.181 56.943 58.100 0.039 0.000 1.052 175 Y CB 1.322 39.794 38.460 0.020 0.000 1.215 175 Y HN 0.040 nan 8.280 nan 0.000 0.451 176 E N 1.221 121.551 120.200 0.217 0.000 2.334 176 E HA 0.205 4.554 4.350 -0.002 0.000 0.256 176 E C 0.004 176.717 176.600 0.187 0.000 0.958 176 E CA -0.835 55.672 56.400 0.178 0.000 0.821 176 E CB 1.372 31.152 29.700 0.134 0.000 1.269 176 E HN 0.617 nan 8.360 nan 0.000 0.413 177 F N 1.564 121.558 119.950 0.074 0.000 2.095 177 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 177 F C 1.368 177.208 175.800 0.067 0.000 1.104 177 F CA 2.087 60.126 58.000 0.066 0.000 1.232 177 F CB -0.051 38.978 39.000 0.047 0.000 0.987 177 F HN 0.372 nan 8.300 nan 0.000 0.475 178 N N -0.683 118.015 118.700 -0.002 0.000 2.240 178 N HA 0.012 4.751 4.740 -0.002 0.000 0.187 178 N C 0.732 176.232 175.510 -0.018 0.000 1.042 178 N CA 0.955 53.949 53.050 -0.093 0.000 0.861 178 N CB -0.126 38.391 38.487 0.050 0.000 1.026 178 N HN 0.232 nan 8.380 nan 0.000 0.441 179 N N -1.101 117.632 118.700 0.055 0.000 3.566 179 N HA 0.286 5.025 4.740 -0.002 0.000 0.354 179 N C -1.567 174.010 175.510 0.113 0.000 1.632 179 N CA -0.293 52.815 53.050 0.097 0.000 0.690 179 N CB 1.362 39.899 38.487 0.083 0.000 2.273 179 N HN 0.108 nan 8.380 nan 0.000 0.643 180 S N -0.116 115.653 115.700 0.115 0.000 2.548 180 S HA 0.528 4.997 4.470 -0.002 0.000 0.286 180 S C -2.224 172.394 174.600 0.030 0.000 1.098 180 S CA -1.533 56.737 58.200 0.118 0.000 0.930 180 S CB 1.750 65.072 63.200 0.203 0.000 1.070 180 S HN 0.401 nan 8.310 nan 0.000 0.480 181 P HA 0.079 nan 4.420 nan 0.000 0.237 181 P C -0.612 176.423 177.300 -0.442 0.000 1.178 181 P CA 0.543 63.467 63.100 -0.293 0.000 0.766 181 P CB -0.161 31.276 31.700 -0.438 0.000 0.876 182 Y N -0.660 119.644 120.300 0.008 0.000 2.446 182 Y HA 0.300 4.849 4.550 -0.001 0.000 0.338 182 Y C 1.791 177.715 175.900 0.041 0.000 1.055 182 Y CA -0.770 57.338 58.100 0.013 0.000 1.101 182 Y CB 1.517 39.971 38.460 -0.010 0.000 1.221 182 Y HN -0.286 nan 8.280 nan 0.000 0.460 183 E N 0.932 121.254 120.200 0.204 0.000 2.075 183 E HA 0.009 4.358 4.350 -0.002 0.000 0.190 183 E C 0.147 176.845 176.600 0.163 0.000 0.969 183 E CA 1.128 57.618 56.400 0.150 0.000 0.815 183 E CB 0.243 30.011 29.700 0.113 0.000 0.776 183 E HN 0.691 nan 8.360 nan 0.000 0.457 184 T N -2.796 111.858 114.554 0.166 0.000 2.906 184 T HA 0.809 5.158 4.350 -0.002 0.000 0.295 184 T C -0.064 174.713 174.700 0.128 0.000 1.075 184 T CA -0.555 61.638 62.100 0.154 0.000 1.005 184 T CB 1.920 70.871 68.868 0.138 0.000 1.136 184 T HN 0.192 nan 8.240 nan 0.000 0.498 185 G N 0.960 109.845 108.800 0.141 0.000 2.717 185 G HA2 0.571 4.530 3.960 -0.002 0.000 0.300 185 G HA3 0.571 4.530 3.960 -0.002 0.000 0.300 185 G C -1.766 173.254 174.900 0.199 0.000 1.424 185 G CA -0.924 44.219 45.100 0.072 0.000 1.033 185 G HN 1.246 nan 8.290 nan 0.000 0.577 186 Y N 0.548 120.877 120.300 0.048 0.000 2.534 186 Y HA 0.812 5.361 4.550 -0.002 0.000 0.345 186 Y C -1.241 174.730 175.900 0.118 0.000 1.031 186 Y CA -1.804 56.365 58.100 0.116 0.000 1.022 186 Y CB 1.831 40.288 38.460 -0.004 0.000 1.292 186 Y HN 0.627 nan 8.280 nan 0.000 0.459 187 I N 4.148 124.898 120.570 0.301 0.000 2.354 187 I HA 0.461 4.630 4.170 -0.002 0.000 0.292 187 I C -1.104 175.051 176.117 0.064 0.000 0.989 187 I CA -0.830 60.495 61.300 0.042 0.000 1.188 187 I CB 1.049 39.049 38.000 -0.000 0.000 1.342 187 I HN 0.841 nan 8.210 nan 0.000 0.457 188 K N 7.289 127.626 120.400 -0.105 0.000 2.274 188 K HA 0.444 4.763 4.320 -0.002 0.000 0.262 188 K C -1.823 174.533 176.600 -0.408 0.000 0.961 188 K CA -0.531 55.721 56.287 -0.058 0.000 0.833 188 K CB 1.055 33.660 32.500 0.174 0.000 1.102 188 K HN 0.434 nan 8.250 nan 0.000 0.436 189 F N 5.297 124.992 119.950 -0.425 0.000 2.411 189 F HA 0.432 4.958 4.527 -0.001 0.000 0.352 189 F C 0.082 175.688 175.800 -0.324 0.000 1.123 189 F CA -0.708 57.006 58.000 -0.476 0.000 1.044 189 F CB 1.012 39.484 39.000 -0.881 0.000 1.135 189 F HN 0.228 nan 8.300 nan 0.000 0.461 190 I N 2.904 123.474 120.570 -0.001 0.000 2.362 190 I HA 0.352 4.521 4.170 -0.002 0.000 0.289 190 I C -0.548 175.612 176.117 0.071 0.000 0.994 190 I CA -0.483 60.840 61.300 0.039 0.000 1.158 190 I CB 1.850 39.865 38.000 0.024 0.000 1.315 190 I HN 0.613 nan 8.210 nan 0.000 0.451 191 E N 7.521 127.781 120.200 0.101 0.000 2.460 191 E HA 0.234 4.583 4.350 -0.002 0.000 0.249 191 E C -1.092 175.557 176.600 0.081 0.000 0.962 191 E CA -0.506 55.953 56.400 0.098 0.000 0.787 191 E CB 0.516 30.298 29.700 0.137 0.000 1.341 191 E HN 0.638 nan 8.360 nan 0.000 0.407 192 N N 4.494 123.228 118.700 0.057 0.000 2.699 192 N HA -0.179 4.560 4.740 -0.002 0.000 0.257 192 N C -0.844 174.695 175.510 0.049 0.000 1.077 192 N CA 1.387 54.465 53.050 0.046 0.000 0.702 192 N CB -0.974 37.539 38.487 0.044 0.000 0.886 192 N HN 0.912 nan 8.380 nan 0.000 0.549 193 E N -1.972 118.256 120.200 0.046 0.000 2.450 193 E HA -0.293 4.056 4.350 -0.002 0.000 0.244 193 E C -0.297 176.339 176.600 0.059 0.000 1.226 193 E CA 0.696 57.123 56.400 0.045 0.000 0.720 193 E CB -0.627 29.093 29.700 0.033 0.000 1.254 193 E HN 0.469 nan 8.360 nan 0.000 0.399 194 N N 0.245 118.993 118.700 0.081 0.000 2.295 194 N HA 0.371 5.110 4.740 -0.002 0.000 0.293 194 N C -1.179 174.426 175.510 0.160 0.000 1.040 194 N CA 0.086 53.202 53.050 0.109 0.000 0.840 194 N CB 1.957 40.507 38.487 0.104 0.000 1.468 194 N HN 0.154 nan 8.380 nan 0.000 0.478 195 S N 1.014 116.832 115.700 0.196 0.000 2.625 195 S HA 0.847 5.316 4.470 -0.002 0.000 0.271 195 S C -1.121 173.699 174.600 0.366 0.000 1.161 195 S CA -0.774 57.568 58.200 0.238 0.000 0.820 195 S CB 1.672 64.948 63.200 0.126 0.000 1.137 195 S HN 0.414 nan 8.310 nan 0.000 0.470 196 F N -1.949 118.070 119.950 0.115 0.000 2.711 196 F HA 0.940 5.466 4.527 -0.001 0.000 0.313 196 F C -1.519 174.357 175.800 0.126 0.000 1.141 196 F CA -1.166 56.840 58.000 0.010 0.000 0.941 196 F CB 0.929 39.846 39.000 -0.139 0.000 1.349 196 F HN 0.945 nan 8.300 nan 0.000 0.464 197 W N -0.167 121.146 121.300 0.021 0.000 3.042 197 W HA 0.714 5.373 4.660 -0.001 0.000 0.342 197 W C -2.792 173.738 176.519 0.018 0.000 1.240 197 W CA -1.776 55.541 57.345 -0.047 0.000 1.166 197 W CB 0.961 30.468 29.460 0.079 0.000 1.469 197 W HN 0.768 nan 8.180 nan 0.000 0.579 198 Y N 0.807 121.490 120.300 0.638 0.000 2.477 198 Y HA 0.178 4.727 4.550 -0.002 0.000 0.347 198 Y C 0.068 176.326 175.900 0.597 0.000 0.981 198 Y CA -1.116 57.245 58.100 0.436 0.000 1.033 198 Y CB 2.315 40.999 38.460 0.374 0.000 1.245 198 Y HN 0.234 nan 8.280 nan 0.000 0.455 199 D N 3.137 123.918 120.400 0.634 0.000 2.317 199 D HA 0.156 4.795 4.640 -0.002 0.000 0.252 199 D C 0.195 176.761 176.300 0.442 0.000 1.174 199 D CA 0.063 54.340 54.000 0.463 0.000 0.866 199 D CB 1.267 42.165 40.800 0.164 0.000 1.127 199 D HN 0.639 nan 8.370 nan 0.000 0.467 200 M N 2.506 122.334 119.600 0.380 0.000 2.556 200 M HA 0.076 4.555 4.480 -0.002 0.000 0.245 200 M C 0.233 176.699 176.300 0.275 0.000 1.128 200 M CA 0.293 55.805 55.300 0.353 0.000 1.069 200 M CB 0.236 32.971 32.600 0.225 0.000 1.469 200 M HN 0.179 nan 8.290 nan 0.000 0.494 201 M N 0.723 120.464 119.600 0.235 0.000 2.423 201 M HA 0.444 4.923 4.480 -0.002 0.000 0.335 201 M C -2.390 173.990 176.300 0.133 0.000 1.177 201 M CA -3.032 52.355 55.300 0.145 0.000 1.038 201 M CB 0.267 32.986 32.600 0.198 0.000 1.641 201 M HN -0.289 nan 8.290 nan 0.000 0.455 202 P HA 0.192 nan 4.420 nan 0.000 0.269 202 P C -0.781 176.485 177.300 -0.057 0.000 1.209 202 P CA -0.308 62.589 63.100 -0.338 0.000 0.776 202 P CB 0.320 31.233 31.700 -1.311 0.000 0.876 203 A N 4.586 127.390 122.820 -0.028 0.000 2.425 203 A HA 0.362 4.681 4.320 -0.002 0.000 0.242 203 A C -1.895 175.645 177.584 -0.074 0.000 1.077 203 A CA -1.092 50.704 52.037 -0.401 0.000 0.781 203 A CB -1.259 17.645 19.000 -0.160 0.000 1.020 203 A HN 0.465 nan 8.150 nan 0.000 0.494 204 P HA 0.390 nan 4.420 nan 0.000 0.266 204 P C 0.360 177.732 177.300 0.119 0.000 1.195 204 P CA 1.146 64.284 63.100 0.064 0.000 0.768 204 P CB 0.751 32.459 31.700 0.014 0.000 0.838 205 G N 2.238 111.121 108.800 0.137 0.000 2.357 205 G HA2 0.015 3.974 3.960 -0.002 0.000 0.289 205 G HA3 0.015 3.974 3.960 -0.002 0.000 0.289 205 G C -0.408 174.471 174.900 -0.034 0.000 1.302 205 G CA 0.001 45.148 45.100 0.079 0.000 0.936 205 G HN 0.500 nan 8.290 nan 0.000 0.513 206 D N -0.682 119.685 120.400 -0.056 0.000 2.441 206 D HA 0.149 4.788 4.640 -0.002 0.000 0.210 206 D C 0.612 176.859 176.300 -0.089 0.000 1.102 206 D CA 0.235 54.131 54.000 -0.174 0.000 0.840 206 D CB 1.218 41.954 40.800 -0.107 0.000 0.990 206 D HN 0.471 nan 8.370 nan 0.000 0.505 207 K N 0.005 120.457 120.400 0.086 0.000 2.371 207 K HA 0.384 4.703 4.320 -0.002 0.000 0.251 207 K C -1.965 174.875 176.600 0.400 0.000 0.934 207 K CA -0.798 55.599 56.287 0.184 0.000 0.798 207 K CB 2.248 34.817 32.500 0.116 0.000 1.204 207 K HN -0.136 nan 8.250 nan 0.000 0.427 208 F N 3.421 123.510 119.950 0.231 0.000 2.477 208 F HA 0.288 4.814 4.527 -0.002 0.000 0.335 208 F C -0.846 175.011 175.800 0.095 0.000 1.130 208 F CA -1.122 56.975 58.000 0.162 0.000 0.948 208 F CB 1.388 40.444 39.000 0.093 0.000 1.154 208 F HN 0.468 nan 8.300 nan 0.000 0.439 209 D N 5.827 125.908 120.400 -0.532 0.000 2.456 209 D HA 0.135 4.774 4.640 -0.002 0.000 0.219 209 D C 0.743 176.585 176.300 -0.763 0.000 1.126 209 D CA 0.137 53.873 54.000 -0.440 0.000 0.890 209 D CB 1.101 41.772 40.800 -0.214 0.000 1.025 209 D HN 0.785 nan 8.370 nan 0.000 0.511 210 Q N 1.326 120.747 119.800 -0.632 0.000 2.077 210 Q HA -0.181 4.158 4.340 -0.002 0.000 0.206 210 Q C 1.853 177.611 176.000 -0.402 0.000 0.989 210 Q CA 1.474 57.011 55.803 -0.444 0.000 0.853 210 Q CB -0.105 28.581 28.738 -0.088 0.000 0.907 210 Q HN 0.404 nan 8.270 nan 0.000 0.418 211 S N 0.365 115.730 115.700 -0.558 0.000 2.370 211 S HA -0.167 4.302 4.470 -0.002 0.000 0.226 211 S C 1.801 176.220 174.600 -0.302 0.000 1.033 211 S CA 1.162 58.947 58.200 -0.691 0.000 1.011 211 S CB 0.039 62.888 63.200 -0.585 0.000 0.852 211 S HN 0.193 nan 8.310 nan 0.000 0.457 212 K N -0.469 119.770 120.400 -0.269 0.000 2.167 212 K HA -0.013 4.306 4.320 -0.002 0.000 0.203 212 K C 1.869 178.318 176.600 -0.251 0.000 1.052 212 K CA 0.879 57.028 56.287 -0.230 0.000 0.956 212 K CB -0.514 31.890 32.500 -0.162 0.000 0.735 212 K HN 0.610 nan 8.250 nan 0.000 0.451 213 Y N 1.861 121.954 120.300 -0.345 0.000 2.184 213 Y HA -0.091 4.458 4.550 -0.001 0.000 0.290 213 Y C 1.938 177.651 175.900 -0.310 0.000 1.129 213 Y CA 1.215 59.169 58.100 -0.243 0.000 1.144 213 Y CB -0.290 38.095 38.460 -0.125 0.000 0.995 213 Y HN -0.124 nan 8.280 nan 0.000 0.513 214 L N -0.119 120.942 121.223 -0.270 0.000 2.275 214 L HA -0.229 4.110 4.340 -0.002 0.000 0.215 214 L C 2.558 179.019 176.870 -0.682 0.000 1.119 214 L CA 1.161 55.821 54.840 -0.300 0.000 0.790 214 L CB -0.514 41.674 42.059 0.216 0.000 0.919 214 L HN 0.368 nan 8.230 nan 0.000 0.443 215 M N 0.487 119.485 119.600 -1.003 0.000 2.346 215 M HA -0.251 4.228 4.480 -0.002 0.000 0.263 215 M C 2.317 178.131 176.300 -0.809 0.000 1.064 215 M CA 1.582 56.048 55.300 -1.390 0.000 1.083 215 M CB -0.069 31.986 32.600 -0.909 0.000 1.399 215 M HN 0.374 nan 8.290 nan 0.000 0.435 216 M N -2.011 117.135 119.600 -0.757 0.000 2.446 216 M HA -0.190 4.289 4.480 -0.002 0.000 0.263 216 M C 0.778 176.775 176.300 -0.506 0.000 1.066 216 M CA 1.655 56.566 55.300 -0.649 0.000 1.087 216 M CB -1.015 31.079 32.600 -0.843 0.000 1.406 216 M HN 0.217 nan 8.290 nan 0.000 0.459 217 Y N 1.661 121.758 120.300 -0.339 0.000 2.511 217 Y HA 0.044 4.593 4.550 -0.002 0.000 0.279 217 Y C 1.959 177.812 175.900 -0.077 0.000 1.157 217 Y CA -0.094 57.909 58.100 -0.162 0.000 1.300 217 Y CB -0.346 38.081 38.460 -0.054 0.000 1.052 217 Y HN 0.517 nan 8.280 nan 0.000 0.529 218 N N 0.461 119.158 118.700 -0.005 0.000 2.609 218 N HA -0.170 4.569 4.740 -0.002 0.000 0.190 218 N C 0.643 176.219 175.510 0.111 0.000 1.157 218 N CA 1.402 54.493 53.050 0.068 0.000 0.918 218 N CB -0.549 37.959 38.487 0.035 0.000 0.978 218 N HN 0.467 nan 8.380 nan 0.000 0.448 219 D N -1.012 119.433 120.400 0.075 0.000 2.348 219 D HA -0.068 4.571 4.640 -0.002 0.000 0.211 219 D C 0.107 176.488 176.300 0.135 0.000 0.998 219 D CA -0.164 53.888 54.000 0.086 0.000 0.873 219 D CB -0.827 39.979 40.800 0.010 0.000 0.925 219 D HN 0.169 nan 8.370 nan 0.000 0.524 220 N N 0.280 119.070 118.700 0.151 0.000 2.740 220 N HA -0.220 4.519 4.740 -0.002 0.000 0.248 220 N C -0.710 174.854 175.510 0.089 0.000 1.062 220 N CA 0.529 53.669 53.050 0.150 0.000 0.704 220 N CB -1.286 37.366 38.487 0.275 0.000 0.968 220 N HN 0.364 nan 8.380 nan 0.000 0.547 221 K N 0.285 120.712 120.400 0.045 0.000 2.448 221 K HA 0.148 4.467 4.320 -0.002 0.000 0.278 221 K C 0.156 176.748 176.600 -0.013 0.000 1.009 221 K CA 0.506 56.774 56.287 -0.032 0.000 0.995 221 K CB 0.371 32.784 32.500 -0.145 0.000 0.917 221 K HN 0.262 nan 8.250 nan 0.000 0.481 222 M N 3.408 122.999 119.600 -0.015 0.000 2.598 222 M HA 0.390 4.869 4.480 -0.002 0.000 0.317 222 M C -0.841 175.471 176.300 0.021 0.000 1.179 222 M CA -1.075 54.231 55.300 0.010 0.000 0.936 222 M CB 2.117 34.736 32.600 0.031 0.000 1.713 222 M HN 0.408 nan 8.290 nan 0.000 0.460 223 V N -2.076 117.862 119.914 0.040 0.000 3.141 223 V HA 0.617 4.736 4.120 -0.002 0.000 0.312 223 V C -1.437 174.688 176.094 0.052 0.000 1.157 223 V CA -0.936 61.406 62.300 0.070 0.000 1.041 223 V CB 2.029 33.920 31.823 0.113 0.000 1.071 223 V HN 0.821 nan 8.190 nan 0.000 0.441 224 D N 1.039 121.473 120.400 0.056 0.000 2.316 224 D HA 0.400 5.039 4.640 -0.002 0.000 0.245 224 D C 1.446 177.769 176.300 0.038 0.000 1.171 224 D CA 0.593 54.616 54.000 0.039 0.000 0.856 224 D CB 1.645 42.467 40.800 0.036 0.000 1.090 224 D HN 0.900 nan 8.370 nan 0.000 0.476 225 S N 3.512 119.227 115.700 0.026 0.000 2.440 225 S HA -0.257 4.212 4.470 -0.002 0.000 0.238 225 S C 1.716 176.327 174.600 0.018 0.000 1.010 225 S CA 0.793 59.007 58.200 0.022 0.000 0.972 225 S CB -0.093 63.113 63.200 0.010 0.000 0.774 225 S HN 0.545 nan 8.310 nan 0.000 0.501 226 K N 0.723 121.132 120.400 0.015 0.000 2.243 226 K HA -0.019 4.300 4.320 -0.002 0.000 0.201 226 K C 0.913 177.522 176.600 0.015 0.000 1.051 226 K CA 1.230 57.524 56.287 0.011 0.000 0.970 226 K CB 0.036 32.541 32.500 0.008 0.000 0.755 226 K HN 0.342 nan 8.250 nan 0.000 0.465 227 D N 0.635 121.050 120.400 0.024 0.000 2.379 227 D HA -0.024 4.615 4.640 -0.002 0.000 0.218 227 D C 0.493 176.815 176.300 0.036 0.000 1.006 227 D CA 0.358 54.375 54.000 0.029 0.000 0.893 227 D CB 0.289 41.111 40.800 0.036 0.000 1.019 227 D HN 0.070 nan 8.370 nan 0.000 0.503 228 V N 0.582 120.526 119.914 0.050 0.000 2.788 228 V HA 0.176 4.295 4.120 -0.002 0.000 0.307 228 V C 0.301 176.408 176.094 0.023 0.000 1.069 228 V CA -0.153 62.185 62.300 0.065 0.000 1.173 228 V CB 0.560 32.452 31.823 0.116 0.000 0.925 228 V HN -0.132 nan 8.190 nan 0.000 0.492 229 K N 3.976 124.381 120.400 0.008 0.000 2.426 229 K HA 0.694 5.013 4.320 -0.002 0.000 0.251 229 K C -1.025 175.515 176.600 -0.100 0.000 0.941 229 K CA -0.588 55.671 56.287 -0.048 0.000 0.808 229 K CB 2.754 35.234 32.500 -0.033 0.000 1.265 229 K HN 0.745 nan 8.250 nan 0.000 0.432 230 I N 1.628 122.088 120.570 -0.184 0.000 2.498 230 I HA 0.313 4.482 4.170 -0.002 0.000 0.290 230 I C -0.372 175.580 176.117 -0.275 0.000 1.032 230 I CA -0.620 60.492 61.300 -0.312 0.000 1.073 230 I CB 2.168 39.929 38.000 -0.397 0.000 1.251 230 I HN 0.370 nan 8.210 nan 0.000 0.426 231 E N 4.876 124.927 120.200 -0.248 0.000 2.248 231 E HA 0.599 4.948 4.350 -0.002 0.000 0.267 231 E C -1.459 174.979 176.600 -0.270 0.000 0.877 231 E CA -0.723 55.570 56.400 -0.179 0.000 0.759 231 E CB 3.253 32.969 29.700 0.025 0.000 1.182 231 E HN 0.221 nan 8.360 nan 0.000 0.418 232 V N 3.427 123.119 119.914 -0.369 0.000 2.487 232 V HA 0.328 4.447 4.120 -0.002 0.000 0.298 232 V C -1.305 174.458 176.094 -0.552 0.000 1.028 232 V CA -0.822 61.255 62.300 -0.373 0.000 0.860 232 V CB 0.772 32.434 31.823 -0.268 0.000 0.991 232 V HN 0.604 nan 8.190 nan 0.000 0.427 233 Y N 5.191 125.180 120.300 -0.519 0.000 2.334 233 Y HA 0.695 5.244 4.550 -0.002 0.000 0.336 233 Y C -0.087 175.596 175.900 -0.361 0.000 0.960 233 Y CA -0.531 57.279 58.100 -0.484 0.000 1.164 233 Y CB 1.519 39.442 38.460 -0.894 0.000 1.155 233 Y HN 0.433 nan 8.280 nan 0.000 0.478 234 L N 3.485 124.622 121.223 -0.143 0.000 2.362 234 L HA 0.715 5.054 4.340 -0.002 0.000 0.271 234 L C -0.227 176.671 176.870 0.045 0.000 1.002 234 L CA -0.907 53.837 54.840 -0.161 0.000 0.818 234 L CB 2.457 44.180 42.059 -0.560 0.000 1.298 234 L HN 0.591 nan 8.230 nan 0.000 0.420 235 T N -1.993 112.647 114.554 0.143 0.000 2.856 235 T HA 0.534 4.883 4.350 -0.002 0.000 0.283 235 T C -0.103 174.755 174.700 0.263 0.000 1.008 235 T CA -0.658 61.549 62.100 0.179 0.000 0.997 235 T CB 1.690 70.634 68.868 0.127 0.000 0.992 235 T HN 0.413 nan 8.240 nan 0.000 0.454 236 T N 2.959 117.622 114.554 0.182 0.000 2.899 236 T HA 0.425 4.775 4.350 -0.002 0.000 0.284 236 T C 0.356 175.080 174.700 0.039 0.000 1.004 236 T CA -0.810 61.339 62.100 0.082 0.000 1.043 236 T CB 0.807 69.689 68.868 0.024 0.000 1.013 236 T HN 0.557 nan 8.240 nan 0.000 0.518 237 K N 0.000 120.392 120.400 -0.014 0.000 2.780 237 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 237 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 237 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543