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 1d5m_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQPDPKPDEL HKSSKFTGLM ENMKVLYDDN HVSAINVKSI DQFLYFDLIY DATA SEQUENCE SIKDTKLGNY DNVRVEFKNK DLADKYKDKY VDVFGANYYY QcYFSKKXXX DATA SEQUENCE XXXXXXXKRK 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 0.000 174.653 174.600 0.088 0.000 1.055 2 S CA 0.000 58.248 58.200 0.079 0.000 1.107 2 S CB 0.000 63.251 63.200 0.086 0.000 0.593 3 Q N 1.620 121.495 119.800 0.126 0.000 2.296 3 Q HA 0.407 4.747 4.340 -0.000 0.000 0.262 3 Q C -2.387 173.734 176.000 0.203 0.000 0.981 3 Q CA -1.381 54.500 55.803 0.130 0.000 0.905 3 Q CB 0.473 29.268 28.738 0.096 0.000 1.186 3 Q HN 0.290 nan 8.270 nan 0.000 0.399 4 P HA -0.037 nan 4.420 nan 0.000 0.264 4 P C -0.943 176.513 177.300 0.260 0.000 1.193 4 P CA 0.065 63.261 63.100 0.160 0.000 0.763 4 P CB 0.481 32.248 31.700 0.111 0.000 0.810 5 D N 4.004 124.426 120.400 0.036 0.000 2.370 5 D HA 0.004 4.644 4.640 -0.000 0.000 0.235 5 D C -2.061 173.979 176.300 -0.432 0.000 1.228 5 D CA -0.677 53.167 54.000 -0.259 0.000 0.884 5 D CB -0.447 40.174 40.800 -0.299 0.000 1.201 5 D HN 0.193 nan 8.370 nan 0.000 0.456 6 P HA 0.067 nan 4.420 nan 0.000 0.269 6 P C -0.322 176.668 177.300 -0.518 0.000 1.252 6 P CA 0.178 62.633 63.100 -1.076 0.000 0.780 6 P CB 0.401 30.979 31.700 -1.871 0.000 0.829 7 K N 5.218 125.467 120.400 -0.251 0.000 2.180 7 K HA 0.224 4.544 4.320 -0.000 0.000 0.251 7 K C -2.097 174.424 176.600 -0.131 0.000 1.014 7 K CA -1.505 54.694 56.287 -0.147 0.000 0.913 7 K CB -0.493 31.972 32.500 -0.058 0.000 1.008 7 K HN 0.284 nan 8.250 nan 0.000 0.490 8 P HA -0.057 nan 4.420 nan 0.000 0.264 8 P C -0.840 176.444 177.300 -0.026 0.000 1.193 8 P CA 0.684 63.751 63.100 -0.056 0.000 0.763 8 P CB 0.438 32.115 31.700 -0.038 0.000 0.810 9 D N 0.808 121.202 120.400 -0.009 0.000 2.911 9 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 9 D C 0.992 177.316 176.300 0.040 0.000 1.041 9 D CA 1.363 55.377 54.000 0.023 0.000 1.013 9 D CB -1.067 39.749 40.800 0.027 0.000 1.093 9 D HN 0.632 nan 8.370 nan 0.000 0.431 10 E N 0.334 120.539 120.200 0.010 0.000 2.216 10 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 10 E C 0.878 177.509 176.600 0.051 0.000 0.988 10 E CA 0.233 56.655 56.400 0.037 0.000 0.834 10 E CB 0.255 29.961 29.700 0.011 0.000 0.772 10 E HN 0.292 nan 8.360 nan 0.000 0.479 11 L N 2.076 123.301 121.223 0.003 0.000 2.367 11 L HA 0.181 4.521 4.340 -0.000 0.000 0.275 11 L C 0.112 177.079 176.870 0.161 0.000 1.129 11 L CA -0.316 54.541 54.840 0.027 0.000 0.839 11 L CB 0.648 42.704 42.059 -0.006 0.000 1.133 11 L HN 0.198 nan 8.230 nan 0.000 0.453 12 H N 2.770 121.919 119.070 0.132 0.000 2.928 12 H HA 0.062 4.618 4.556 -0.000 0.000 0.338 12 H C -0.420 174.978 175.328 0.116 0.000 1.047 12 H CA -0.178 55.945 56.048 0.124 0.000 1.435 12 H CB 0.615 30.458 29.762 0.135 0.000 1.428 12 H HN 0.421 nan 8.280 nan 0.000 0.590 13 K N 1.597 122.134 120.400 0.228 0.000 2.213 13 K HA 0.061 4.381 4.320 -0.000 0.000 0.270 13 K C 0.947 177.650 176.600 0.171 0.000 1.002 13 K CA -0.348 56.041 56.287 0.169 0.000 0.868 13 K CB 1.414 33.990 32.500 0.127 0.000 1.093 13 K HN 0.642 nan 8.250 nan 0.000 0.454 14 S N 0.601 116.404 115.700 0.171 0.000 2.419 14 S HA -0.212 4.258 4.470 -0.000 0.000 0.235 14 S C 1.830 176.536 174.600 0.176 0.000 1.019 14 S CA 1.503 59.816 58.200 0.188 0.000 0.982 14 S CB -0.355 62.952 63.200 0.179 0.000 0.789 14 S HN 0.645 nan 8.310 nan 0.000 0.490 15 S N 1.395 117.171 115.700 0.126 0.000 2.423 15 S HA 0.081 4.551 4.470 -0.000 0.000 0.231 15 S C 1.493 176.141 174.600 0.080 0.000 1.014 15 S CA 0.660 58.913 58.200 0.087 0.000 0.965 15 S CB -0.342 62.898 63.200 0.066 0.000 0.785 15 S HN 0.342 nan 8.310 nan 0.000 0.495 16 K N 0.568 121.033 120.400 0.108 0.000 2.444 16 K HA 0.404 4.724 4.320 -0.000 0.000 0.193 16 K C -0.401 176.277 176.600 0.131 0.000 1.024 16 K CA -0.350 55.993 56.287 0.093 0.000 1.077 16 K CB -0.244 32.308 32.500 0.087 0.000 0.833 16 K HN 0.532 nan 8.250 nan 0.000 0.517 17 F N 0.615 120.567 119.950 0.003 0.000 2.411 17 F HA 0.206 4.733 4.527 -0.000 0.000 0.352 17 F C 0.958 176.753 175.800 -0.008 0.000 1.123 17 F CA -0.750 57.244 58.000 -0.009 0.000 1.044 17 F CB 1.272 40.256 39.000 -0.026 0.000 1.135 17 F HN 0.026 nan 8.300 nan 0.000 0.461 18 T N 1.502 115.634 114.554 -0.705 0.000 3.023 18 T HA 0.364 4.714 4.350 -0.000 0.000 0.253 18 T C 1.023 175.265 174.700 -0.762 0.000 1.038 18 T CA 0.284 62.045 62.100 -0.565 0.000 0.962 18 T CB -0.365 68.337 68.868 -0.275 0.000 1.018 18 T HN 0.643 nan 8.240 nan 0.000 0.521 19 G N 1.468 109.399 108.800 -1.448 0.000 2.516 19 G HA2 0.554 4.514 3.960 -0.000 0.000 0.276 19 G HA3 0.554 4.514 3.960 -0.000 0.000 0.276 19 G C -0.561 174.040 174.900 -0.498 0.000 1.390 19 G CA -0.990 43.632 45.100 -0.797 0.000 1.050 19 G HN 0.472 nan 8.290 nan 0.000 0.519 20 L N 0.411 121.580 121.223 -0.089 0.000 2.260 20 L HA 0.190 4.530 4.340 -0.000 0.000 0.289 20 L C 1.498 178.427 176.870 0.098 0.000 1.057 20 L CA -0.577 54.209 54.840 -0.090 0.000 0.811 20 L CB 1.578 43.457 42.059 -0.300 0.000 1.184 20 L HN 0.511 nan 8.230 nan 0.000 0.429 21 M N 1.824 121.496 119.600 0.120 0.000 2.446 21 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 21 M C 1.794 177.996 176.300 -0.164 0.000 1.066 21 M CA 1.300 56.606 55.300 0.010 0.000 1.087 21 M CB -0.401 32.239 32.600 0.065 0.000 1.406 21 M HN 0.618 nan 8.290 nan 0.000 0.459 22 E N 0.138 120.210 120.200 -0.215 0.000 2.209 22 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 22 E C 1.261 177.793 176.600 -0.113 0.000 0.993 22 E CA 1.939 58.212 56.400 -0.213 0.000 0.819 22 E CB -0.415 28.952 29.700 -0.555 0.000 0.745 22 E HN 0.761 nan 8.360 nan 0.000 0.477 23 N N -1.092 117.550 118.700 -0.098 0.000 2.459 23 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 23 N C 1.398 176.922 175.510 0.023 0.000 1.046 23 N CA 0.965 54.047 53.050 0.053 0.000 0.904 23 N CB -0.055 38.557 38.487 0.209 0.000 0.964 23 N HN 0.210 nan 8.380 nan 0.000 0.444 24 M N 0.834 120.200 119.600 -0.389 0.000 2.429 24 M HA 0.098 4.578 4.480 -0.000 0.000 0.265 24 M C 1.779 177.877 176.300 -0.336 0.000 1.120 24 M CA 1.332 56.228 55.300 -0.672 0.000 1.173 24 M CB 0.049 31.835 32.600 -1.356 0.000 1.343 24 M HN -0.199 nan 8.290 nan 0.000 0.464 25 K N 0.190 120.442 120.400 -0.248 0.000 2.032 25 K HA -0.138 4.181 4.320 -0.000 0.000 0.209 25 K C 1.600 178.321 176.600 0.202 0.000 1.048 25 K CA 2.180 58.514 56.287 0.078 0.000 0.927 25 K CB -0.530 32.055 32.500 0.143 0.000 0.712 25 K HN 0.408 nan 8.250 nan 0.000 0.441 26 V N -0.285 119.716 119.914 0.145 0.000 2.688 26 V HA -0.190 3.930 4.120 -0.000 0.000 0.256 26 V C 1.982 178.201 176.094 0.208 0.000 1.084 26 V CA 1.433 63.846 62.300 0.188 0.000 1.103 26 V CB -0.723 31.202 31.823 0.169 0.000 0.688 26 V HN 0.239 nan 8.190 nan 0.000 0.480 27 L N -1.594 119.726 121.223 0.161 0.000 2.217 27 L HA 0.041 4.380 4.340 -0.000 0.000 0.211 27 L C 1.874 178.672 176.870 -0.120 0.000 1.107 27 L CA 1.445 56.289 54.840 0.007 0.000 0.783 27 L CB -0.319 41.692 42.059 -0.080 0.000 0.919 27 L HN 0.390 nan 8.230 nan 0.000 0.442 28 Y N -1.617 118.923 120.300 0.399 0.000 2.612 28 Y HA 0.185 4.735 4.550 -0.000 0.000 0.250 28 Y C 0.730 176.861 175.900 0.385 0.000 1.175 28 Y CA -0.930 57.427 58.100 0.428 0.000 1.205 28 Y CB 0.161 38.847 38.460 0.376 0.000 1.201 28 Y HN 0.050 nan 8.280 nan 0.000 0.532 29 D N 0.324 121.017 120.400 0.487 0.000 2.430 29 D HA -0.054 4.586 4.640 -0.000 0.000 0.285 29 D C 1.343 178.029 176.300 0.643 0.000 1.210 29 D CA 0.640 54.908 54.000 0.446 0.000 1.080 29 D CB 0.107 41.082 40.800 0.292 0.000 1.134 29 D HN 0.185 nan 8.370 nan 0.000 0.562 30 D N -0.135 120.586 120.400 0.536 0.000 2.157 30 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 30 D C 0.129 176.673 176.300 0.406 0.000 1.004 30 D CA 1.055 55.333 54.000 0.464 0.000 0.854 30 D CB -1.234 39.751 40.800 0.308 0.000 0.936 30 D HN 0.368 nan 8.370 nan 0.000 0.446 31 N N 1.324 120.222 118.700 0.329 0.000 2.454 31 N HA 0.085 4.825 4.740 -0.000 0.000 0.260 31 N C 0.276 175.910 175.510 0.206 0.000 1.218 31 N CA 0.234 53.422 53.050 0.230 0.000 0.904 31 N CB -0.010 38.606 38.487 0.215 0.000 1.065 31 N HN 0.646 nan 8.380 nan 0.000 0.462 32 H N -2.108 116.888 119.070 -0.124 0.000 3.005 32 H HA 0.315 4.871 4.556 -0.000 0.000 0.311 32 H C -1.816 173.298 175.328 -0.357 0.000 1.366 32 H CA -0.985 54.828 56.048 -0.393 0.000 1.210 32 H CB -0.038 29.128 29.762 -0.993 0.000 1.894 32 H HN 0.236 nan 8.280 nan 0.000 0.520 33 V N 2.380 122.033 119.914 -0.434 0.000 2.498 33 V HA 0.392 4.512 4.120 -0.000 0.000 0.279 33 V C 0.305 176.093 176.094 -0.511 0.000 1.048 33 V CA 0.291 62.347 62.300 -0.407 0.000 0.967 33 V CB 0.973 32.576 31.823 -0.367 0.000 0.988 33 V HN 0.831 nan 8.190 nan 0.000 0.473 34 S N 3.549 119.001 115.700 -0.413 0.000 2.720 34 S HA 0.858 5.328 4.470 -0.000 0.000 0.278 34 S C -0.765 173.750 174.600 -0.141 0.000 1.172 34 S CA -0.323 57.688 58.200 -0.313 0.000 1.019 34 S CB 1.715 64.699 63.200 -0.360 0.000 1.049 34 S HN 1.279 nan 8.310 nan 0.000 0.483 35 A N 3.432 126.200 122.820 -0.087 0.000 2.414 35 A HA 0.872 5.192 4.320 -0.000 0.000 0.306 35 A C -0.938 176.650 177.584 0.007 0.000 1.054 35 A CA -0.844 51.164 52.037 -0.049 0.000 0.724 35 A CB 1.077 20.021 19.000 -0.095 0.000 1.267 35 A HN 0.893 nan 8.150 nan 0.000 0.418 36 I N 1.718 122.308 120.570 0.034 0.000 2.406 36 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 36 I C 0.088 176.207 176.117 0.004 0.000 0.999 36 I CA -0.521 60.823 61.300 0.073 0.000 1.124 36 I CB 1.703 39.764 38.000 0.103 0.000 1.289 36 I HN 0.846 nan 8.210 nan 0.000 0.441 37 N N 4.307 122.993 118.700 -0.023 0.000 2.671 37 N HA -0.154 4.586 4.740 -0.000 0.000 0.261 37 N C -1.067 174.525 175.510 0.138 0.000 1.053 37 N CA 0.777 53.750 53.050 -0.128 0.000 0.732 37 N CB -0.392 37.760 38.487 -0.558 0.000 0.887 37 N HN 0.473 nan 8.380 nan 0.000 0.546 38 V N -2.044 117.972 119.914 0.170 0.000 2.960 38 V HA 0.783 4.903 4.120 -0.000 0.000 0.315 38 V C 0.206 176.377 176.094 0.128 0.000 1.087 38 V CA -0.974 61.437 62.300 0.186 0.000 0.982 38 V CB 2.236 34.146 31.823 0.144 0.000 1.039 38 V HN 0.326 nan 8.190 nan 0.000 0.437 39 K N 1.676 122.058 120.400 -0.029 0.000 2.371 39 K HA 0.611 4.931 4.320 -0.000 0.000 0.251 39 K C 0.115 176.617 176.600 -0.163 0.000 0.934 39 K CA -0.165 55.989 56.287 -0.221 0.000 0.798 39 K CB 2.067 34.088 32.500 -0.797 0.000 1.204 39 K HN 1.254 nan 8.250 nan 0.000 0.427 40 S N 3.676 119.150 115.700 -0.376 0.000 2.558 40 S HA 0.003 4.472 4.470 -0.000 0.000 0.291 40 S C 1.120 175.497 174.600 -0.372 0.000 1.306 40 S CA -0.121 57.630 58.200 -0.748 0.000 1.056 40 S CB -0.016 62.782 63.200 -0.669 0.000 0.836 40 S HN 0.649 nan 8.310 nan 0.000 0.504 41 I N -2.093 118.282 120.570 -0.326 0.000 4.057 41 I HA 0.552 4.722 4.170 -0.000 0.000 0.334 41 I C 0.208 176.240 176.117 -0.140 0.000 1.308 41 I CA -0.267 60.931 61.300 -0.171 0.000 1.125 41 I CB 0.108 38.046 38.000 -0.104 0.000 1.034 41 I HN 0.590 nan 8.210 nan 0.000 0.401 42 D N -0.127 120.164 120.400 -0.182 0.000 2.827 42 D HA 0.345 4.985 4.640 -0.000 0.000 0.336 42 D C -1.709 174.508 176.300 -0.139 0.000 1.374 42 D CA -0.335 53.594 54.000 -0.118 0.000 0.794 42 D CB 1.104 41.864 40.800 -0.067 0.000 1.364 42 D HN 0.191 nan 8.370 nan 0.000 0.464 43 Q N 0.145 119.901 119.800 -0.074 0.000 2.379 43 Q HA 0.376 4.716 4.340 -0.000 0.000 0.278 43 Q C -0.667 175.354 176.000 0.034 0.000 1.068 43 Q CA -0.769 54.993 55.803 -0.067 0.000 0.816 43 Q CB 2.425 31.126 28.738 -0.061 0.000 1.387 43 Q HN 0.414 nan 8.270 nan 0.000 0.413 44 F N 1.582 121.422 119.950 -0.184 0.000 2.293 44 F HA 0.386 4.913 4.527 -0.001 0.000 0.272 44 F C -0.236 175.461 175.800 -0.173 0.000 1.053 44 F CA 0.672 58.596 58.000 -0.127 0.000 1.152 44 F CB 0.189 39.126 39.000 -0.104 0.000 1.119 44 F HN 0.414 nan 8.300 nan 0.000 0.564 45 L N 0.192 121.028 121.223 -0.644 0.000 2.332 45 L HA 0.160 4.500 4.340 -0.000 0.000 0.269 45 L C 1.134 177.634 176.870 -0.617 0.000 1.016 45 L CA -1.025 53.327 54.840 -0.814 0.000 0.809 45 L CB 1.264 42.533 42.059 -1.316 0.000 1.280 45 L HN 0.405 nan 8.230 nan 0.000 0.447 46 Y N -0.149 119.968 120.300 -0.305 0.000 2.556 46 Y HA -0.203 4.346 4.550 -0.000 0.000 0.290 46 Y C 1.338 177.229 175.900 -0.015 0.000 1.149 46 Y CA 0.569 58.602 58.100 -0.110 0.000 1.329 46 Y CB -0.988 37.471 38.460 -0.003 0.000 0.975 46 Y HN 0.436 nan 8.280 nan 0.000 0.561 47 F N 0.451 120.203 119.950 -0.330 0.000 2.641 47 F HA 0.425 4.952 4.527 0.000 0.000 0.302 47 F C -0.543 175.315 175.800 0.097 0.000 1.098 47 F CA -1.383 56.574 58.000 -0.072 0.000 1.318 47 F CB -0.421 38.468 39.000 -0.185 0.000 1.035 47 F HN 0.107 nan 8.300 nan 0.000 0.551 48 D N 0.331 120.616 120.400 -0.191 0.000 2.533 48 D HA 0.681 5.321 4.640 -0.000 0.000 0.247 48 D C -1.175 175.128 176.300 0.005 0.000 1.056 48 D CA -0.681 53.279 54.000 -0.066 0.000 1.054 48 D CB 1.875 42.490 40.800 -0.308 0.000 1.400 48 D HN 0.134 nan 8.370 nan 0.000 0.533 49 L N -0.152 121.067 121.223 -0.006 0.000 2.455 49 L HA 0.493 4.833 4.340 -0.000 0.000 0.264 49 L C -0.846 175.872 176.870 -0.252 0.000 0.968 49 L CA -0.962 53.823 54.840 -0.093 0.000 0.827 49 L CB 2.096 44.190 42.059 0.058 0.000 1.317 49 L HN 0.404 nan 8.230 nan 0.000 0.407 50 I N 2.059 122.404 120.570 -0.375 0.000 2.359 50 I HA 0.396 4.566 4.170 -0.000 0.000 0.294 50 I C -1.061 174.791 176.117 -0.443 0.000 0.987 50 I CA -0.492 60.569 61.300 -0.398 0.000 1.225 50 I CB 1.350 39.133 38.000 -0.361 0.000 1.366 50 I HN 0.391 nan 8.210 nan 0.000 0.466 51 Y N 2.923 123.113 120.300 -0.183 0.000 2.509 51 Y HA 0.297 4.847 4.550 0.000 0.000 0.341 51 Y C 0.470 176.331 175.900 -0.065 0.000 1.038 51 Y CA -0.727 57.309 58.100 -0.107 0.000 1.089 51 Y CB 2.074 40.473 38.460 -0.102 0.000 1.241 51 Y HN 0.379 nan 8.280 nan 0.000 0.468 52 S N 3.687 119.465 115.700 0.130 0.000 2.592 52 S HA 0.553 5.023 4.470 -0.000 0.000 0.305 52 S C -0.938 173.730 174.600 0.113 0.000 1.118 52 S CA -0.337 57.921 58.200 0.097 0.000 1.075 52 S CB -1.137 62.100 63.200 0.062 0.000 1.107 52 S HN 0.486 nan 8.310 nan 0.000 0.503 53 I N 5.165 125.811 120.570 0.127 0.000 2.439 53 I HA 0.398 4.568 4.170 -0.000 0.000 0.285 53 I C -0.450 175.768 176.117 0.168 0.000 1.021 53 I CA -1.020 60.355 61.300 0.124 0.000 1.091 53 I CB 1.645 39.706 38.000 0.102 0.000 1.242 53 I HN 0.239 nan 8.210 nan 0.000 0.439 54 K N 3.578 124.018 120.400 0.065 0.000 2.174 54 K HA 0.201 4.521 4.320 -0.000 0.000 0.275 54 K C -0.358 176.147 176.600 -0.159 0.000 1.015 54 K CA -0.610 55.659 56.287 -0.029 0.000 0.933 54 K CB 1.110 33.586 32.500 -0.039 0.000 1.025 54 K HN 0.458 nan 8.250 nan 0.000 0.463 55 D N 1.836 121.961 120.400 -0.459 0.000 2.453 55 D HA -0.001 4.638 4.640 -0.000 0.000 0.223 55 D C 0.801 176.915 176.300 -0.310 0.000 1.183 55 D CA -0.213 53.402 54.000 -0.643 0.000 0.933 55 D CB 0.412 40.470 40.800 -1.237 0.000 1.038 55 D HN 0.544 nan 8.370 nan 0.000 0.513 56 T N 0.862 115.303 114.554 -0.187 0.000 3.007 56 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 56 T C 1.567 176.207 174.700 -0.101 0.000 1.107 56 T CA 0.504 62.535 62.100 -0.115 0.000 1.118 56 T CB 0.108 68.932 68.868 -0.074 0.000 0.889 56 T HN 0.104 nan 8.240 nan 0.000 0.506 57 K N 1.186 121.515 120.400 -0.119 0.000 2.044 57 K HA 0.242 4.562 4.320 -0.000 0.000 0.204 57 K C 1.756 178.313 176.600 -0.072 0.000 1.045 57 K CA 1.003 57.243 56.287 -0.077 0.000 0.951 57 K CB -0.217 32.244 32.500 -0.064 0.000 0.738 57 K HN 0.470 nan 8.250 nan 0.000 0.443 58 L N -1.318 119.842 121.223 -0.106 0.000 3.086 58 L HA 0.256 4.596 4.340 -0.000 0.000 0.274 58 L C 0.704 177.504 176.870 -0.117 0.000 1.184 58 L CA 0.263 55.053 54.840 -0.084 0.000 1.002 58 L CB 0.817 42.846 42.059 -0.050 0.000 1.383 58 L HN 0.342 nan 8.230 nan 0.000 0.582 59 G N 1.180 109.869 108.800 -0.185 0.000 2.221 59 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.265 59 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.265 59 G C 0.563 175.359 174.900 -0.173 0.000 1.041 59 G CA 0.538 45.526 45.100 -0.187 0.000 0.807 59 G HN 0.385 nan 8.290 nan 0.000 0.502 60 N N -0.731 117.840 118.700 -0.215 0.000 2.463 60 N HA 0.152 4.892 4.740 -0.000 0.000 0.181 60 N C 0.447 176.031 175.510 0.123 0.000 1.078 60 N CA 1.544 54.564 53.050 -0.051 0.000 0.902 60 N CB 0.015 38.530 38.487 0.045 0.000 0.970 60 N HN 0.901 nan 8.380 nan 0.000 0.451 61 Y N -3.114 117.233 120.300 0.078 0.000 2.624 61 Y HA 0.457 5.007 4.550 -0.000 0.000 0.334 61 Y C -0.518 175.401 175.900 0.032 0.000 1.155 61 Y CA -1.183 56.961 58.100 0.073 0.000 1.046 61 Y CB 0.666 39.183 38.460 0.095 0.000 1.316 61 Y HN -0.326 nan 8.280 nan 0.000 0.457 62 D N -0.260 120.289 120.400 0.247 0.000 2.489 62 D HA 0.123 4.763 4.640 -0.000 0.000 0.231 62 D C -0.651 175.764 176.300 0.192 0.000 1.114 62 D CA 0.370 54.465 54.000 0.159 0.000 0.842 62 D CB 0.781 41.630 40.800 0.081 0.000 1.133 62 D HN 0.524 nan 8.370 nan 0.000 0.506 63 N N 0.578 119.415 118.700 0.227 0.000 2.225 63 N HA 0.380 5.120 4.740 -0.000 0.000 0.298 63 N C -1.170 174.421 175.510 0.135 0.000 1.076 63 N CA -0.320 52.844 53.050 0.191 0.000 0.792 63 N CB 3.552 42.196 38.487 0.263 0.000 1.498 63 N HN -0.256 nan 8.380 nan 0.000 0.474 64 V N 1.545 121.437 119.914 -0.037 0.000 2.531 64 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 64 V C 0.183 176.039 176.094 -0.397 0.000 1.034 64 V CA -0.819 61.342 62.300 -0.233 0.000 0.865 64 V CB 2.227 33.889 31.823 -0.267 0.000 0.995 64 V HN 0.525 nan 8.190 nan 0.000 0.424 65 R N 3.528 123.652 120.500 -0.627 0.000 2.229 65 R HA 0.644 4.984 4.340 -0.000 0.000 0.328 65 R C -1.481 174.542 176.300 -0.462 0.000 1.009 65 R CA -0.298 55.358 56.100 -0.739 0.000 0.864 65 R CB 1.436 31.172 30.300 -0.940 0.000 1.085 65 R HN 0.543 nan 8.270 nan 0.000 0.453 66 V N 5.205 124.915 119.914 -0.340 0.000 2.334 66 V HA 0.230 4.350 4.120 -0.000 0.000 0.281 66 V C -0.235 175.569 176.094 -0.484 0.000 1.016 66 V CA -0.613 61.452 62.300 -0.393 0.000 0.832 66 V CB 1.370 33.026 31.823 -0.278 0.000 0.999 66 V HN 0.807 nan 8.190 nan 0.000 0.439 67 E N 4.087 123.991 120.200 -0.495 0.000 2.249 67 E HA 0.568 4.918 4.350 -0.000 0.000 0.280 67 E C -1.204 175.258 176.600 -0.229 0.000 1.016 67 E CA -0.251 56.008 56.400 -0.236 0.000 0.830 67 E CB 1.669 31.314 29.700 -0.090 0.000 1.081 67 E HN 0.511 nan 8.360 nan 0.000 0.395 68 F N 0.827 120.949 119.950 0.285 0.000 2.557 68 F HA 0.293 4.819 4.527 -0.000 0.000 0.336 68 F C 1.584 177.497 175.800 0.189 0.000 1.058 68 F CA -0.811 57.329 58.000 0.234 0.000 0.988 68 F CB 1.091 40.210 39.000 0.198 0.000 1.275 68 F HN 0.321 nan 8.300 nan 0.000 0.488 69 K N -0.056 120.533 120.400 0.315 0.000 2.211 69 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 69 K C -0.432 176.201 176.600 0.055 0.000 1.050 69 K CA 1.117 57.467 56.287 0.104 0.000 0.945 69 K CB -0.068 32.474 32.500 0.071 0.000 0.732 69 K HN 0.796 nan 8.250 nan 0.000 0.451 70 N N -2.294 116.505 118.700 0.165 0.000 2.853 70 N HA 0.053 4.792 4.740 -0.000 0.000 0.258 70 N C -0.286 175.377 175.510 0.254 0.000 1.444 70 N CA -0.932 52.214 53.050 0.159 0.000 0.837 70 N CB 0.869 39.413 38.487 0.096 0.000 1.489 70 N HN -0.271 nan 8.380 nan 0.000 0.529 71 K N -0.547 120.032 120.400 0.298 0.000 2.097 71 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 71 K C 0.014 176.689 176.600 0.124 0.000 1.050 71 K CA 1.803 58.279 56.287 0.314 0.000 0.938 71 K CB -0.327 32.372 32.500 0.332 0.000 0.718 71 K HN 0.561 nan 8.250 nan 0.000 0.442 72 D N 1.078 121.516 120.400 0.063 0.000 2.116 72 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 72 D C 1.846 178.091 176.300 -0.093 0.000 0.998 72 D CA 1.344 55.334 54.000 -0.017 0.000 0.836 72 D CB -0.169 40.620 40.800 -0.018 0.000 0.951 72 D HN 0.188 nan 8.370 nan 0.000 0.449 73 L N 0.355 121.512 121.223 -0.110 0.000 2.046 73 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 73 L C 2.469 179.023 176.870 -0.527 0.000 1.077 73 L CA 1.154 55.807 54.840 -0.311 0.000 0.747 73 L CB -0.467 41.393 42.059 -0.333 0.000 0.896 73 L HN 0.056 nan 8.230 nan 0.000 0.432 74 A N -0.141 122.483 122.820 -0.328 0.000 1.873 74 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 74 A C 1.923 179.460 177.584 -0.079 0.000 1.186 74 A CA 1.901 53.855 52.037 -0.137 0.000 0.616 74 A CB -0.499 18.584 19.000 0.139 0.000 0.823 74 A HN 0.348 nan 8.150 nan 0.000 0.442 75 D N -0.376 119.982 120.400 -0.070 0.000 2.117 75 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 75 D C 1.869 178.085 176.300 -0.140 0.000 0.987 75 D CA 1.616 55.572 54.000 -0.072 0.000 0.829 75 D CB -0.280 40.488 40.800 -0.054 0.000 0.961 75 D HN 0.638 nan 8.370 nan 0.000 0.460 76 K N -0.153 120.102 120.400 -0.241 0.000 2.032 76 K HA -0.177 4.142 4.320 -0.000 0.000 0.209 76 K C 1.645 177.941 176.600 -0.508 0.000 1.048 76 K CA 1.246 57.283 56.287 -0.417 0.000 0.927 76 K CB -0.165 31.974 32.500 -0.600 0.000 0.712 76 K HN 0.209 nan 8.250 nan 0.000 0.441 77 Y N 0.359 120.584 120.300 -0.126 0.000 2.500 77 Y HA 0.118 4.668 4.550 -0.000 0.000 0.270 77 Y C 2.044 177.937 175.900 -0.012 0.000 1.134 77 Y CA 0.130 58.207 58.100 -0.039 0.000 1.293 77 Y CB 0.232 38.694 38.460 0.004 0.000 1.063 77 Y HN 0.052 nan 8.280 nan 0.000 0.534 78 K N 0.744 121.169 120.400 0.042 0.000 2.052 78 K HA -0.229 4.091 4.320 -0.000 0.000 0.215 78 K C 0.277 176.849 176.600 -0.047 0.000 1.053 78 K CA 2.259 58.540 56.287 -0.009 0.000 0.934 78 K CB -0.111 32.368 32.500 -0.034 0.000 0.717 78 K HN 0.233 nan 8.250 nan 0.000 0.450 79 D N 0.439 120.814 120.400 -0.042 0.000 2.463 79 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 79 D C -0.500 175.771 176.300 -0.048 0.000 1.174 79 D CA 0.192 54.154 54.000 -0.062 0.000 0.829 79 D CB 0.577 41.353 40.800 -0.040 0.000 0.993 79 D HN 0.182 nan 8.370 nan 0.000 0.497 80 K N 0.283 120.682 120.400 -0.002 0.000 2.123 80 K HA 0.312 4.632 4.320 -0.000 0.000 0.259 80 K C -0.626 175.997 176.600 0.039 0.000 0.960 80 K CA -0.725 55.607 56.287 0.075 0.000 0.872 80 K CB 1.628 34.222 32.500 0.157 0.000 1.079 80 K HN -0.120 nan 8.250 nan 0.000 0.440 81 Y N 1.461 121.849 120.300 0.148 0.000 2.393 81 Y HA 0.181 4.731 4.550 -0.000 0.000 0.338 81 Y C 0.483 176.497 175.900 0.191 0.000 1.029 81 Y CA -0.288 57.897 58.100 0.141 0.000 1.239 81 Y CB 0.895 39.403 38.460 0.080 0.000 1.170 81 Y HN 0.258 nan 8.280 nan 0.000 0.515 82 V N -0.326 119.747 119.914 0.265 0.000 3.156 82 V HA 0.673 4.793 4.120 -0.000 0.000 0.311 82 V C -1.149 175.031 176.094 0.144 0.000 1.208 82 V CA -1.084 61.344 62.300 0.213 0.000 1.063 82 V CB 2.477 34.378 31.823 0.131 0.000 1.098 82 V HN 0.459 nan 8.190 nan 0.000 0.452 83 D N 0.749 121.215 120.400 0.109 0.000 2.256 83 D HA 0.697 5.337 4.640 -0.000 0.000 0.246 83 D C -0.817 175.465 176.300 -0.030 0.000 1.042 83 D CA -0.074 53.978 54.000 0.087 0.000 0.841 83 D CB 2.102 42.993 40.800 0.153 0.000 1.223 83 D HN 0.574 nan 8.370 nan 0.000 0.470 84 V N 2.407 122.273 119.914 -0.080 0.000 2.495 84 V HA 0.542 4.662 4.120 -0.000 0.000 0.298 84 V C -0.776 175.313 176.094 -0.007 0.000 1.031 84 V CA -0.875 61.334 62.300 -0.152 0.000 0.871 84 V CB 1.701 33.298 31.823 -0.376 0.000 0.988 84 V HN 0.462 nan 8.190 nan 0.000 0.432 85 F N 2.902 122.776 119.950 -0.126 0.000 2.653 85 F HA 0.801 5.328 4.527 -0.000 0.000 0.327 85 F C 0.116 175.842 175.800 -0.124 0.000 1.195 85 F CA 0.069 58.027 58.000 -0.070 0.000 0.993 85 F CB 1.876 40.864 39.000 -0.021 0.000 1.259 85 F HN 0.750 nan 8.300 nan 0.000 0.478 86 G N 2.708 111.473 108.800 -0.058 0.000 2.523 86 G HA2 0.578 4.537 3.960 -0.000 0.000 0.291 86 G HA3 0.578 4.537 3.960 -0.000 0.000 0.291 86 G C -2.108 172.694 174.900 -0.163 0.000 1.450 86 G CA -0.419 44.653 45.100 -0.047 0.000 0.790 86 G HN 0.859 nan 8.290 nan 0.000 0.496 87 A N 0.949 123.735 122.820 -0.057 0.000 2.276 87 A HA 0.651 4.971 4.320 -0.000 0.000 0.300 87 A C 0.392 177.989 177.584 0.022 0.000 1.235 87 A CA -0.590 51.432 52.037 -0.025 0.000 0.867 87 A CB 0.054 19.092 19.000 0.063 0.000 1.137 87 A HN 0.974 nan 8.150 nan 0.000 0.527 88 N N 1.132 119.794 118.700 -0.065 0.000 2.518 88 N HA 0.698 5.437 4.740 -0.000 0.000 0.284 88 N C -0.818 174.659 175.510 -0.055 0.000 1.230 88 N CA -0.336 52.616 53.050 -0.164 0.000 0.941 88 N CB 1.188 39.401 38.487 -0.457 0.000 1.219 88 N HN 0.679 nan 8.380 nan 0.000 0.560 89 Y N -4.109 116.001 120.300 -0.317 0.000 2.625 89 Y HA 0.540 5.090 4.550 -0.000 0.000 0.338 89 Y C -0.716 174.927 175.900 -0.429 0.000 1.123 89 Y CA -1.012 56.965 58.100 -0.207 0.000 1.046 89 Y CB 0.868 39.318 38.460 -0.018 0.000 1.299 89 Y HN 0.393 nan 8.280 nan 0.000 0.464 90 Y N -0.695 119.673 120.300 0.113 0.000 2.701 90 Y HA 0.199 4.748 4.550 -0.000 0.000 0.275 90 Y C 0.258 176.205 175.900 0.080 0.000 1.133 90 Y CA -0.325 57.770 58.100 -0.007 0.000 1.241 90 Y CB -0.122 38.358 38.460 0.032 0.000 1.389 90 Y HN 0.640 nan 8.280 nan 0.000 0.486 91 Y N 3.871 124.328 120.300 0.263 0.000 2.729 91 Y HA 0.035 4.585 4.550 -0.000 0.000 0.331 91 Y C 0.683 176.647 175.900 0.106 0.000 1.208 91 Y CA 0.011 58.192 58.100 0.134 0.000 1.521 91 Y CB -0.255 38.278 38.460 0.122 0.000 1.233 91 Y HN 0.368 nan 8.280 nan 0.000 0.539 92 Q N 2.011 121.446 119.800 -0.609 0.000 2.502 92 Q HA -0.281 4.059 4.340 -0.000 0.000 0.273 92 Q C -0.451 175.220 176.000 -0.547 0.000 1.127 92 Q CA 0.834 56.221 55.803 -0.693 0.000 0.952 92 Q CB -1.876 26.602 28.738 -0.434 0.000 1.333 92 Q HN 0.669 nan 8.270 nan 0.000 0.494 93 c N 1.241 119.481 118.600 -0.600 0.000 2.265 93 c HA 0.647 5.217 4.570 -0.000 0.000 0.332 93 c C -0.364 173.370 174.090 -0.593 0.000 1.248 93 c CA -0.283 55.794 56.329 -0.420 0.000 1.727 93 c CB -0.460 41.775 42.510 -0.459 0.000 2.348 93 c HN 0.315 nan 8.230 nan 0.000 0.519 94 Y N 5.743 126.052 120.300 0.015 0.000 2.512 94 Y HA 0.850 5.400 4.550 -0.000 0.000 0.348 94 Y C -0.035 175.810 175.900 -0.091 0.000 0.990 94 Y CA -0.807 57.219 58.100 -0.123 0.000 1.033 94 Y CB 1.631 40.052 38.460 -0.064 0.000 1.259 94 Y HN 0.788 nan 8.280 nan 0.000 0.461 95 F N -1.296 118.416 119.950 -0.396 0.000 2.940 95 F HA 0.519 5.046 4.527 -0.000 0.000 0.334 95 F C -1.813 173.631 175.800 -0.592 0.000 1.129 95 F CA -1.332 56.108 58.000 -0.933 0.000 0.893 95 F CB 0.301 39.012 39.000 -0.482 0.000 1.363 95 F HN 0.369 nan 8.300 nan 0.000 0.452 96 S N 0.675 116.177 115.700 -0.331 0.000 2.538 96 S HA 0.800 5.270 4.470 -0.000 0.000 0.288 96 S C -1.116 173.522 174.600 0.064 0.000 1.108 96 S CA -0.533 57.582 58.200 -0.141 0.000 0.971 96 S CB 2.228 65.327 63.200 -0.168 0.000 1.041 96 S HN 1.137 nan 8.310 nan 0.000 0.483 97 K N 0.496 120.951 120.400 0.091 0.000 2.354 97 K HA 0.866 5.186 4.320 -0.000 0.000 0.238 97 K C 0.123 176.744 176.600 0.034 0.000 1.068 97 K CA -0.442 55.897 56.287 0.086 0.000 0.925 97 K CB 0.112 32.682 32.500 0.116 0.000 1.286 97 K HN 1.271 nan 8.250 nan 0.000 0.500 110 R N 0.215 120.757 120.500 0.070 0.000 2.548 110 R HA 0.546 4.886 4.340 -0.000 0.000 0.107 110 R C -0.272 176.090 176.300 0.102 0.000 1.296 110 R CA 0.000 56.131 56.100 0.051 0.000 1.097 110 R CB 0.623 30.936 30.300 0.022 0.000 0.937 110 R HN 0.746 nan 8.270 nan 0.000 0.400 111 K N 0.229 120.685 120.400 0.093 0.000 2.509 111 K HA 0.535 4.855 4.320 -0.000 0.000 0.266 111 K C -1.215 175.409 176.600 0.040 0.000 0.987 111 K CA -0.727 55.618 56.287 0.097 0.000 0.868 111 K CB 2.442 34.888 32.500 -0.090 0.000 1.421 111 K HN 0.270 nan 8.250 nan 0.000 0.444 112 T N -0.516 113.962 114.554 -0.126 0.000 2.841 112 T HA 0.597 4.947 4.350 -0.000 0.000 0.296 112 T C -1.452 172.936 174.700 -0.519 0.000 1.166 112 T CA -0.413 61.352 62.100 -0.559 0.000 1.007 112 T CB 1.320 69.575 68.868 -1.023 0.000 1.253 112 T HN 0.738 nan 8.240 nan 0.000 0.511 113 c N 2.586 120.673 118.600 -0.854 0.000 2.889 113 c HA 0.961 5.531 4.570 -0.000 0.000 0.307 113 c C -0.400 173.226 174.090 -0.773 0.000 1.251 113 c CA -0.726 55.101 56.329 -0.836 0.000 1.593 113 c CB 1.086 42.983 42.510 -1.021 0.000 2.104 113 c HN 1.079 nan 8.230 nan 0.000 0.476 114 M N 0.493 119.773 119.600 -0.532 0.000 3.084 114 M HA 0.673 5.153 4.480 -0.000 0.000 0.273 114 M C -2.311 173.736 176.300 -0.422 0.000 1.242 114 M CA -0.688 54.446 55.300 -0.278 0.000 0.819 114 M CB 1.685 34.147 32.600 -0.230 0.000 1.625 114 M HN 0.565 nan 8.290 nan 0.000 0.493 115 Y N 0.047 120.323 120.300 -0.041 0.000 2.462 115 Y HA 0.702 5.252 4.550 -0.000 0.000 0.346 115 Y C 0.956 176.763 175.900 -0.155 0.000 0.976 115 Y CA 0.420 58.457 58.100 -0.104 0.000 1.044 115 Y CB 1.929 40.398 38.460 0.015 0.000 1.230 115 Y HN 1.141 nan 8.280 nan 0.000 0.455 116 G N 1.547 110.228 108.800 -0.199 0.000 2.627 116 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.312 116 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.312 116 G C 1.056 175.890 174.900 -0.111 0.000 1.299 116 G CA 0.624 45.652 45.100 -0.120 0.000 0.989 116 G HN 2.048 nan 8.290 nan 0.000 0.547 117 G N -2.853 105.928 108.800 -0.031 0.000 2.179 117 G HA2 0.097 4.057 3.960 -0.000 0.000 0.257 117 G HA3 0.097 4.057 3.960 -0.000 0.000 0.257 117 G C 0.273 175.133 174.900 -0.066 0.000 1.010 117 G CA 1.111 46.186 45.100 -0.041 0.000 0.736 117 G HN 1.824 nan 8.290 nan 0.000 0.513 118 V N 1.117 120.974 119.914 -0.095 0.000 2.459 118 V HA 0.837 4.957 4.120 -0.000 0.000 0.295 118 V C 0.445 176.338 176.094 -0.335 0.000 1.029 118 V CA 0.175 62.336 62.300 -0.231 0.000 0.874 118 V CB 1.826 33.485 31.823 -0.272 0.000 0.985 118 V HN 0.847 nan 8.190 nan 0.000 0.438 119 T N 0.398 114.836 114.554 -0.194 0.000 2.912 119 T HA 0.552 4.902 4.350 -0.000 0.000 0.299 119 T C -0.577 174.172 174.700 0.081 0.000 1.052 119 T CA -0.749 61.322 62.100 -0.050 0.000 0.996 119 T CB 1.856 70.727 68.868 0.004 0.000 1.070 119 T HN 0.728 nan 8.240 nan 0.000 0.465 120 E N 0.833 121.174 120.200 0.234 0.000 2.452 120 E HA -0.005 4.345 4.350 -0.000 0.000 0.261 120 E C 0.569 177.276 176.600 0.178 0.000 0.987 120 E CA -0.027 56.529 56.400 0.259 0.000 0.926 120 E CB 0.520 30.361 29.700 0.235 0.000 0.934 120 E HN 0.827 nan 8.360 nan 0.000 0.452 121 H N 3.941 123.092 119.070 0.136 0.000 2.260 121 H HA 0.026 4.582 4.556 -0.000 0.000 0.304 121 H C 0.064 175.436 175.328 0.074 0.000 1.059 121 H CA 1.289 57.397 56.048 0.100 0.000 1.305 121 H CB 0.185 30.020 29.762 0.122 0.000 1.388 121 H HN 0.436 nan 8.280 nan 0.000 0.496 122 N N 0.427 119.230 118.700 0.173 0.000 2.454 122 N HA 0.095 4.835 4.740 -0.000 0.000 0.260 122 N C 0.949 176.467 175.510 0.014 0.000 1.218 122 N CA 1.346 54.444 53.050 0.079 0.000 0.904 122 N CB 0.614 39.176 38.487 0.125 0.000 1.065 122 N HN 0.818 nan 8.380 nan 0.000 0.462 123 G N 1.707 110.491 108.800 -0.026 0.000 2.159 123 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.256 123 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.256 123 G C 0.698 175.575 174.900 -0.039 0.000 0.977 123 G CA 0.443 45.530 45.100 -0.021 0.000 0.652 123 G HN 0.640 nan 8.290 nan 0.000 0.531 124 N N -0.404 118.247 118.700 -0.081 0.000 2.159 124 N HA 0.170 4.910 4.740 -0.000 0.000 0.217 124 N C 0.480 175.917 175.510 -0.121 0.000 1.223 124 N CA 0.045 53.047 53.050 -0.079 0.000 0.896 124 N CB 0.297 38.752 38.487 -0.053 0.000 1.064 124 N HN 0.348 nan 8.380 nan 0.000 0.518 125 Q N 0.605 120.308 119.800 -0.161 0.000 2.235 125 Q HA 0.340 4.680 4.340 -0.000 0.000 0.250 125 Q C -0.432 175.497 176.000 -0.118 0.000 0.909 125 Q CA -0.208 55.494 55.803 -0.169 0.000 0.910 125 Q CB 2.123 30.735 28.738 -0.209 0.000 1.223 125 Q HN 0.252 nan 8.270 nan 0.000 0.432 126 L N 1.136 122.281 121.223 -0.130 0.000 2.331 126 L HA 0.228 4.568 4.340 -0.000 0.000 0.275 126 L C 1.161 177.960 176.870 -0.118 0.000 1.022 126 L CA -0.607 54.167 54.840 -0.109 0.000 0.812 126 L CB 1.183 43.175 42.059 -0.112 0.000 1.257 126 L HN 0.607 nan 8.230 nan 0.000 0.435 127 D N 0.856 121.210 120.400 -0.076 0.000 2.144 127 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 127 D C 0.122 176.381 176.300 -0.067 0.000 0.984 127 D CA 1.665 55.630 54.000 -0.058 0.000 0.834 127 D CB 0.471 41.255 40.800 -0.028 0.000 0.955 127 D HN 0.382 nan 8.370 nan 0.000 0.465 128 K N -1.424 118.931 120.400 -0.075 0.000 2.433 128 K HA 0.255 4.575 4.320 -0.000 0.000 0.252 128 K C -1.124 175.414 176.600 -0.103 0.000 1.015 128 K CA -0.952 55.307 56.287 -0.047 0.000 0.860 128 K CB 1.318 33.836 32.500 0.031 0.000 1.359 128 K HN -0.126 nan 8.250 nan 0.000 0.452 129 Y N 1.545 121.860 120.300 0.026 0.000 2.544 129 Y HA 0.048 4.598 4.550 -0.000 0.000 0.330 129 Y C 0.799 176.709 175.900 0.016 0.000 1.136 129 Y CA 0.259 58.374 58.100 0.026 0.000 1.417 129 Y CB 0.537 39.020 38.460 0.038 0.000 1.229 129 Y HN 0.294 nan 8.280 nan 0.000 0.532 130 R N 2.439 123.010 120.500 0.119 0.000 2.428 130 R HA 0.463 4.803 4.340 -0.000 0.000 0.294 130 R C -0.533 175.816 176.300 0.081 0.000 1.000 130 R CA -0.607 55.536 56.100 0.072 0.000 0.960 130 R CB 0.757 31.073 30.300 0.026 0.000 1.076 130 R HN 0.753 nan 8.270 nan 0.000 0.475 131 S N 4.442 120.171 115.700 0.049 0.000 2.554 131 S HA 0.489 4.959 4.470 -0.000 0.000 0.278 131 S C 0.030 174.628 174.600 -0.005 0.000 1.242 131 S CA -0.768 57.447 58.200 0.024 0.000 1.051 131 S CB 0.980 64.185 63.200 0.009 0.000 0.986 131 S HN 0.560 nan 8.310 nan 0.000 0.502 132 I N 2.159 122.711 120.570 -0.030 0.000 2.447 132 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 132 I C -0.261 175.777 176.117 -0.132 0.000 1.023 132 I CA -0.555 60.712 61.300 -0.055 0.000 1.083 132 I CB 2.311 40.295 38.000 -0.026 0.000 1.245 132 I HN 0.606 nan 8.210 nan 0.000 0.434 133 T N 5.559 120.024 114.554 -0.147 0.000 2.832 133 T HA 0.321 4.670 4.350 -0.000 0.000 0.296 133 T C -0.020 174.485 174.700 -0.325 0.000 0.968 133 T CA -0.280 61.681 62.100 -0.231 0.000 1.107 133 T CB 1.167 69.934 68.868 -0.168 0.000 0.916 133 T HN 0.183 nan 8.240 nan 0.000 0.517 134 V N 5.419 124.997 119.914 -0.559 0.000 2.370 134 V HA 0.409 4.529 4.120 -0.000 0.000 0.283 134 V C 0.369 176.124 176.094 -0.565 0.000 1.023 134 V CA -0.804 61.088 62.300 -0.679 0.000 0.857 134 V CB 1.252 32.306 31.823 -1.282 0.000 0.985 134 V HN 0.715 nan 8.190 nan 0.000 0.443 135 R N 3.555 123.839 120.500 -0.360 0.000 2.246 135 R HA 0.555 4.895 4.340 -0.000 0.000 0.332 135 R C -1.109 174.983 176.300 -0.346 0.000 0.974 135 R CA -0.525 55.373 56.100 -0.338 0.000 0.837 135 R CB 1.894 32.052 30.300 -0.236 0.000 1.145 135 R HN 0.528 nan 8.270 nan 0.000 0.467 136 V N 5.282 124.978 119.914 -0.363 0.000 2.432 136 V HA 0.324 4.444 4.120 -0.000 0.000 0.275 136 V C -0.327 175.489 176.094 -0.463 0.000 1.043 136 V CA -0.301 61.833 62.300 -0.278 0.000 0.925 136 V CB 0.622 32.392 31.823 -0.089 0.000 0.985 136 V HN 0.471 nan 8.190 nan 0.000 0.466 137 F N 2.588 122.274 119.950 -0.441 0.000 2.458 137 F HA 0.520 5.047 4.527 -0.000 0.000 0.336 137 F C 0.583 176.260 175.800 -0.204 0.000 1.114 137 F CA -0.742 57.042 58.000 -0.360 0.000 0.987 137 F CB 1.547 40.191 39.000 -0.593 0.000 1.130 137 F HN 0.451 nan 8.300 nan 0.000 0.458 138 E N 3.043 123.274 120.200 0.051 0.000 2.141 138 E HA 0.192 4.542 4.350 -0.000 0.000 0.259 138 E C -1.118 175.553 176.600 0.117 0.000 0.883 138 E CA -0.494 55.961 56.400 0.092 0.000 0.744 138 E CB 0.881 30.640 29.700 0.098 0.000 1.150 138 E HN 0.563 nan 8.360 nan 0.000 0.420 139 D N 2.673 123.156 120.400 0.138 0.000 2.746 139 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 139 D C 0.898 177.277 176.300 0.131 0.000 1.129 139 D CA 1.445 55.518 54.000 0.121 0.000 0.691 139 D CB -1.120 39.734 40.800 0.091 0.000 1.077 139 D HN 1.020 nan 8.370 nan 0.000 0.432 140 G N -1.030 107.886 108.800 0.192 0.000 2.205 140 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.261 140 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.261 140 G C 0.243 175.312 174.900 0.282 0.000 0.980 140 G CA 0.646 45.884 45.100 0.231 0.000 0.632 140 G HN 0.318 nan 8.290 nan 0.000 0.533 141 K N 0.703 121.211 120.400 0.181 0.000 2.206 141 K HA 0.303 4.623 4.320 -0.000 0.000 0.264 141 K C -0.255 176.286 176.600 -0.099 0.000 0.967 141 K CA -0.867 55.465 56.287 0.075 0.000 0.844 141 K CB 1.236 33.753 32.500 0.028 0.000 1.099 141 K HN 0.318 nan 8.250 nan 0.000 0.441 142 N N 4.387 122.905 118.700 -0.303 0.000 2.739 142 N HA 0.044 4.784 4.740 -0.000 0.000 0.266 142 N C 0.340 175.651 175.510 -0.332 0.000 1.168 142 N CA -0.096 52.565 53.050 -0.650 0.000 1.055 142 N CB 0.093 38.091 38.487 -0.815 0.000 1.393 142 N HN 0.396 nan 8.380 nan 0.000 0.514 143 L N 1.760 122.845 121.223 -0.230 0.000 2.418 143 L HA 0.154 4.494 4.340 -0.000 0.000 0.218 143 L C 0.060 176.865 176.870 -0.109 0.000 1.125 143 L CA 0.339 55.102 54.840 -0.127 0.000 0.835 143 L CB 0.036 42.055 42.059 -0.067 0.000 0.953 143 L HN 0.473 nan 8.230 nan 0.000 0.454 144 L N -1.518 119.620 121.223 -0.142 0.000 2.482 144 L HA 0.561 4.901 4.340 -0.000 0.000 0.263 144 L C -1.181 175.642 176.870 -0.079 0.000 0.957 144 L CA -0.010 54.795 54.840 -0.059 0.000 0.836 144 L CB 2.387 44.460 42.059 0.024 0.000 1.324 144 L HN -0.260 nan 8.230 nan 0.000 0.406 145 S N 4.002 119.686 115.700 -0.025 0.000 2.575 145 S HA 0.875 5.345 4.470 -0.000 0.000 0.278 145 S C -1.193 173.414 174.600 0.012 0.000 1.139 145 S CA -0.402 57.743 58.200 -0.091 0.000 0.954 145 S CB 1.198 64.299 63.200 -0.165 0.000 1.054 145 S HN 0.650 nan 8.310 nan 0.000 0.483 146 F N -0.370 119.433 119.950 -0.245 0.000 2.692 146 F HA 0.809 5.336 4.527 -0.000 0.000 0.320 146 F C -1.317 174.309 175.800 -0.291 0.000 1.123 146 F CA -1.120 56.681 58.000 -0.331 0.000 0.961 146 F CB 0.814 39.398 39.000 -0.693 0.000 1.383 146 F HN 0.243 nan 8.300 nan 0.000 0.483 147 D N 1.360 121.666 120.400 -0.156 0.000 2.350 147 D HA 0.555 5.195 4.640 -0.000 0.000 0.245 147 D C -0.742 175.524 176.300 -0.056 0.000 1.036 147 D CA -0.260 53.636 54.000 -0.173 0.000 0.848 147 D CB 2.512 43.264 40.800 -0.080 0.000 1.307 147 D HN 0.672 nan 8.370 nan 0.000 0.469 148 V N -0.723 119.150 119.914 -0.068 0.000 2.815 148 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 148 V C -0.666 175.450 176.094 0.037 0.000 1.064 148 V CA -0.822 61.497 62.300 0.033 0.000 0.952 148 V CB 1.865 33.718 31.823 0.049 0.000 1.020 148 V HN 0.257 nan 8.190 nan 0.000 0.439 149 Q N 0.975 120.817 119.800 0.070 0.000 2.345 149 Q HA 0.824 5.164 4.340 -0.000 0.000 0.268 149 Q C -0.369 175.752 176.000 0.203 0.000 1.054 149 Q CA -0.186 55.692 55.803 0.126 0.000 0.835 149 Q CB 2.018 30.812 28.738 0.093 0.000 1.339 149 Q HN 1.079 nan 8.270 nan 0.000 0.447 150 T N 0.539 115.250 114.554 0.262 0.000 2.932 150 T HA 0.434 4.784 4.350 -0.000 0.000 0.318 150 T C -0.925 173.830 174.700 0.091 0.000 1.265 150 T CA -0.719 61.505 62.100 0.208 0.000 1.036 150 T CB 0.564 69.456 68.868 0.040 0.000 1.209 150 T HN 0.725 nan 8.240 nan 0.000 0.484 151 N N 2.421 121.058 118.700 -0.103 0.000 2.273 151 N HA 0.211 4.951 4.740 -0.000 0.000 0.231 151 N C -0.453 174.953 175.510 -0.173 0.000 1.134 151 N CA -0.464 52.382 53.050 -0.340 0.000 0.856 151 N CB 0.142 38.176 38.487 -0.755 0.000 1.068 151 N HN 0.461 nan 8.380 nan 0.000 0.510 152 K N 0.441 120.787 120.400 -0.090 0.000 2.221 152 K HA 0.346 4.666 4.320 -0.000 0.000 0.258 152 K C 0.505 177.075 176.600 -0.049 0.000 0.944 152 K CA -0.688 55.558 56.287 -0.070 0.000 0.823 152 K CB 2.369 34.840 32.500 -0.048 0.000 1.113 152 K HN -0.119 nan 8.250 nan 0.000 0.431 153 K N 1.537 121.909 120.400 -0.046 0.000 2.025 153 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 153 K C 0.007 176.599 176.600 -0.013 0.000 1.049 153 K CA 1.265 57.536 56.287 -0.028 0.000 0.933 153 K CB 0.121 32.605 32.500 -0.026 0.000 0.714 153 K HN 0.309 nan 8.250 nan 0.000 0.438 154 K N 1.548 121.942 120.400 -0.010 0.000 2.339 154 K HA 0.320 4.640 4.320 -0.000 0.000 0.264 154 K C -1.233 175.361 176.600 -0.009 0.000 0.986 154 K CA -0.394 55.894 56.287 0.001 0.000 0.866 154 K CB 2.271 34.781 32.500 0.016 0.000 1.103 154 K HN -0.190 nan 8.250 nan 0.000 0.441 155 V N 1.962 121.867 119.914 -0.016 0.000 2.628 155 V HA 0.288 4.407 4.120 -0.000 0.000 0.306 155 V C 0.399 176.465 176.094 -0.047 0.000 1.045 155 V CA -0.982 61.293 62.300 -0.041 0.000 0.905 155 V CB 1.875 33.666 31.823 -0.053 0.000 0.997 155 V HN 0.899 nan 8.190 nan 0.000 0.436 156 T N 1.223 115.736 114.554 -0.067 0.000 2.898 156 T HA 0.410 4.760 4.350 -0.000 0.000 0.301 156 T C 1.299 175.942 174.700 -0.096 0.000 1.049 156 T CA 0.187 62.250 62.100 -0.062 0.000 1.095 156 T CB 1.406 70.240 68.868 -0.057 0.000 0.976 156 T HN 0.928 nan 8.240 nan 0.000 0.539 157 A N 1.089 123.849 122.820 -0.099 0.000 1.933 157 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 157 A C 2.423 179.984 177.584 -0.038 0.000 1.175 157 A CA 1.808 53.691 52.037 -0.256 0.000 0.628 157 A CB -1.085 17.827 19.000 -0.147 0.000 0.814 157 A HN 1.014 nan 8.150 nan 0.000 0.444 158 Q N -0.256 119.492 119.800 -0.086 0.000 2.045 158 Q HA -0.288 4.052 4.340 -0.000 0.000 0.206 158 Q C 2.094 178.036 176.000 -0.097 0.000 0.991 158 Q CA 2.202 57.769 55.803 -0.393 0.000 0.851 158 Q CB -0.240 28.056 28.738 -0.738 0.000 0.911 158 Q HN 0.810 nan 8.270 nan 0.000 0.418 159 E N -0.024 120.098 120.200 -0.129 0.000 2.038 159 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 159 E C 2.126 178.669 176.600 -0.095 0.000 1.000 159 E CA 1.473 57.678 56.400 -0.325 0.000 0.803 159 E CB -0.211 29.071 29.700 -0.697 0.000 0.750 159 E HN 0.472 nan 8.360 nan 0.000 0.448 160 L N 0.850 122.081 121.223 0.013 0.000 2.083 160 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 160 L C 2.551 179.630 176.870 0.348 0.000 1.083 160 L CA 1.284 56.231 54.840 0.179 0.000 0.752 160 L CB -0.584 41.647 42.059 0.286 0.000 0.899 160 L HN 0.278 nan 8.230 nan 0.000 0.433 161 D N -0.259 120.437 120.400 0.494 0.000 2.084 161 D HA -0.275 4.364 4.640 -0.000 0.000 0.194 161 D C 2.062 178.668 176.300 0.511 0.000 0.990 161 D CA 1.405 55.765 54.000 0.599 0.000 0.826 161 D CB -0.170 41.110 40.800 0.801 0.000 0.971 161 D HN 0.302 nan 8.370 nan 0.000 0.453 162 Y N 1.136 121.715 120.300 0.465 0.000 2.081 162 Y HA -0.214 4.336 4.550 -0.000 0.000 0.280 162 Y C 2.278 178.446 175.900 0.448 0.000 1.163 162 Y CA 1.774 60.209 58.100 0.559 0.000 1.135 162 Y CB -0.600 38.108 38.460 0.413 0.000 0.970 162 Y HN 0.012 nan 8.280 nan 0.000 0.498 163 L N -0.829 120.522 121.223 0.212 0.000 2.046 163 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 163 L C 2.372 179.371 176.870 0.215 0.000 1.077 163 L CA 1.856 56.777 54.840 0.134 0.000 0.747 163 L CB -1.011 41.156 42.059 0.180 0.000 0.896 163 L HN 0.251 nan 8.230 nan 0.000 0.432 164 T N -0.551 114.150 114.554 0.245 0.000 2.674 164 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 164 T C 2.005 176.855 174.700 0.251 0.000 1.039 164 T CA 1.254 63.540 62.100 0.311 0.000 1.150 164 T CB -0.178 68.796 68.868 0.176 0.000 0.864 164 T HN 0.307 nan 8.240 nan 0.000 0.427 165 R N -0.068 120.508 120.500 0.126 0.000 2.115 165 R HA -0.073 4.266 4.340 -0.000 0.000 0.230 165 R C 2.386 178.700 176.300 0.024 0.000 1.111 165 R CA 1.367 57.459 56.100 -0.013 0.000 0.976 165 R CB -0.472 29.698 30.300 -0.217 0.000 0.870 165 R HN 0.544 nan 8.270 nan 0.000 0.445 166 H N 0.076 119.110 119.070 -0.060 0.000 2.353 166 H HA -0.205 4.351 4.556 -0.000 0.000 0.300 166 H C 1.888 177.181 175.328 -0.058 0.000 1.090 166 H CA 1.851 57.833 56.048 -0.110 0.000 1.327 166 H CB -0.252 29.294 29.762 -0.360 0.000 1.383 166 H HN 0.249 nan 8.280 nan 0.000 0.508 167 Y N 0.377 120.592 120.300 -0.142 0.000 2.163 167 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 167 Y C 2.164 177.812 175.900 -0.420 0.000 1.136 167 Y CA 1.652 59.554 58.100 -0.329 0.000 1.147 167 Y CB -0.236 37.926 38.460 -0.496 0.000 0.987 167 Y HN 0.213 nan 8.280 nan 0.000 0.509 168 L N -1.245 119.855 121.223 -0.205 0.000 2.141 168 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 168 L C 2.277 178.978 176.870 -0.281 0.000 1.094 168 L CA 0.769 55.456 54.840 -0.254 0.000 0.763 168 L CB -0.629 41.323 42.059 -0.180 0.000 0.908 168 L HN 0.136 nan 8.230 nan 0.000 0.437 169 V N -0.009 119.753 119.914 -0.252 0.000 2.307 169 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 169 V C 2.451 178.422 176.094 -0.206 0.000 1.045 169 V CA 1.793 63.985 62.300 -0.180 0.000 1.024 169 V CB -0.395 31.398 31.823 -0.049 0.000 0.651 169 V HN 0.404 nan 8.190 nan 0.000 0.449 170 K N -0.066 120.138 120.400 -0.327 0.000 2.155 170 K HA -0.045 4.274 4.320 -0.000 0.000 0.203 170 K C 1.707 178.106 176.600 -0.334 0.000 1.052 170 K CA 1.219 57.313 56.287 -0.320 0.000 0.948 170 K CB -0.090 32.171 32.500 -0.399 0.000 0.728 170 K HN 0.461 nan 8.250 nan 0.000 0.448 171 N N -0.205 118.211 118.700 -0.472 0.000 2.322 171 N HA 0.014 4.754 4.740 -0.000 0.000 0.181 171 N C 0.591 175.943 175.510 -0.263 0.000 1.088 171 N CA 0.507 53.294 53.050 -0.438 0.000 0.885 171 N CB 0.734 38.761 38.487 -0.767 0.000 1.013 171 N HN -0.020 nan 8.380 nan 0.000 0.472 172 K N 0.784 121.058 120.400 -0.210 0.000 2.533 172 K HA 0.200 4.520 4.320 -0.000 0.000 0.202 172 K C -0.272 176.336 176.600 0.014 0.000 1.096 172 K CA -0.155 56.093 56.287 -0.066 0.000 1.056 172 K CB 1.058 33.534 32.500 -0.039 0.000 0.890 172 K HN -0.003 nan 8.250 nan 0.000 0.552 173 K N 1.242 121.612 120.400 -0.050 0.000 3.071 173 K HA -0.209 4.110 4.320 -0.000 0.000 0.262 173 K C 1.042 177.665 176.600 0.039 0.000 0.977 173 K CA 0.286 56.569 56.287 -0.007 0.000 0.721 173 K CB -1.529 30.972 32.500 0.002 0.000 1.293 173 K HN 0.058 nan 8.250 nan 0.000 0.475 174 L N -0.095 121.085 121.223 -0.073 0.000 2.051 174 L HA -0.176 4.164 4.340 -0.000 0.000 0.214 174 L C 0.531 177.241 176.870 -0.268 0.000 1.076 174 L CA 1.911 56.601 54.840 -0.251 0.000 0.758 174 L CB -0.045 41.617 42.059 -0.661 0.000 0.890 174 L HN 0.310 nan 8.230 nan 0.000 0.433 175 Y N -0.928 119.404 120.300 0.053 0.000 2.425 175 Y HA 0.570 5.120 4.550 -0.000 0.000 0.344 175 Y C 0.140 176.072 175.900 0.054 0.000 0.969 175 Y CA -1.180 56.944 58.100 0.040 0.000 1.052 175 Y CB 1.419 39.889 38.460 0.016 0.000 1.215 175 Y HN 0.001 nan 8.280 nan 0.000 0.451 176 E N 1.105 121.444 120.200 0.232 0.000 2.393 176 E HA 0.211 4.561 4.350 -0.000 0.000 0.265 176 E C -0.143 176.576 176.600 0.197 0.000 0.941 176 E CA -0.862 55.650 56.400 0.187 0.000 0.801 176 E CB 1.830 31.617 29.700 0.145 0.000 1.313 176 E HN 0.617 nan 8.360 nan 0.000 0.435 177 F N 1.620 121.614 119.950 0.073 0.000 2.065 177 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 177 F C 1.908 177.749 175.800 0.067 0.000 1.112 177 F CA 2.388 60.427 58.000 0.064 0.000 1.212 177 F CB -0.018 39.009 39.000 0.045 0.000 0.975 177 F HN 0.448 nan 8.300 nan 0.000 0.476 178 N N -0.936 117.924 118.700 0.266 0.000 2.176 178 N HA -0.036 4.704 4.740 -0.000 0.000 0.187 178 N C 0.920 176.487 175.510 0.095 0.000 1.043 178 N CA 1.160 54.299 53.050 0.148 0.000 0.851 178 N CB -0.009 38.587 38.487 0.181 0.000 1.018 178 N HN 0.330 nan 8.380 nan 0.000 0.436 179 N N -1.907 116.865 118.700 0.120 0.000 3.628 179 N HA 0.210 4.950 4.740 -0.000 0.000 0.321 179 N C -1.719 173.881 175.510 0.149 0.000 1.482 179 N CA -0.304 52.828 53.050 0.137 0.000 0.637 179 N CB 1.091 39.642 38.487 0.106 0.000 3.164 179 N HN 0.138 nan 8.380 nan 0.000 0.551 180 S N -0.119 115.662 115.700 0.135 0.000 2.541 180 S HA 0.502 4.971 4.470 -0.000 0.000 0.271 180 S C -2.355 172.269 174.600 0.041 0.000 1.133 180 S CA -1.286 56.995 58.200 0.135 0.000 0.876 180 S CB 1.847 65.182 63.200 0.226 0.000 1.105 180 S HN 0.373 nan 8.310 nan 0.000 0.470 181 P HA 0.073 nan 4.420 nan 0.000 0.229 181 P C -0.481 176.570 177.300 -0.414 0.000 1.160 181 P CA 0.652 63.574 63.100 -0.297 0.000 0.777 181 P CB -0.143 31.274 31.700 -0.473 0.000 0.814 182 Y N -0.216 120.093 120.300 0.015 0.000 2.342 182 Y HA 0.271 4.821 4.550 -0.000 0.000 0.334 182 Y C 1.861 177.791 175.900 0.050 0.000 1.067 182 Y CA -0.702 57.411 58.100 0.021 0.000 1.128 182 Y CB 1.142 39.602 38.460 -0.001 0.000 1.200 182 Y HN -0.251 nan 8.280 nan 0.000 0.464 183 E N 1.371 121.685 120.200 0.189 0.000 2.051 183 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 183 E C 0.254 176.955 176.600 0.169 0.000 0.979 183 E CA 1.328 57.817 56.400 0.148 0.000 0.803 183 E CB 0.202 29.968 29.700 0.110 0.000 0.761 183 E HN 0.716 nan 8.360 nan 0.000 0.451 184 T N -3.195 111.465 114.554 0.177 0.000 2.901 184 T HA 0.793 5.143 4.350 -0.000 0.000 0.293 184 T C -0.130 174.663 174.700 0.156 0.000 1.084 184 T CA -0.559 61.641 62.100 0.168 0.000 1.008 184 T CB 1.932 70.886 68.868 0.143 0.000 1.170 184 T HN 0.192 nan 8.240 nan 0.000 0.509 185 G N 1.029 109.929 108.800 0.167 0.000 2.682 185 G HA2 0.561 4.521 3.960 -0.000 0.000 0.300 185 G HA3 0.561 4.521 3.960 -0.000 0.000 0.300 185 G C -1.660 173.372 174.900 0.220 0.000 1.396 185 G CA -0.918 44.249 45.100 0.112 0.000 1.104 185 G HN 1.197 nan 8.290 nan 0.000 0.587 186 Y N 0.802 121.125 120.300 0.040 0.000 2.524 186 Y HA 0.830 5.380 4.550 -0.000 0.000 0.347 186 Y C -1.019 174.932 175.900 0.084 0.000 1.005 186 Y CA -1.804 56.353 58.100 0.096 0.000 1.025 186 Y CB 2.073 40.520 38.460 -0.022 0.000 1.275 186 Y HN 0.589 nan 8.280 nan 0.000 0.460 187 I N 3.904 124.588 120.570 0.189 0.000 2.378 187 I HA 0.466 4.636 4.170 -0.000 0.000 0.291 187 I C -1.212 174.835 176.117 -0.117 0.000 0.992 187 I CA -0.847 60.405 61.300 -0.080 0.000 1.154 187 I CB 1.192 39.147 38.000 -0.076 0.000 1.315 187 I HN 0.866 nan 8.210 nan 0.000 0.448 188 K N 6.944 127.180 120.400 -0.273 0.000 2.221 188 K HA 0.496 4.816 4.320 -0.000 0.000 0.258 188 K C -1.776 174.462 176.600 -0.603 0.000 0.944 188 K CA -0.485 55.656 56.287 -0.244 0.000 0.823 188 K CB 1.196 33.706 32.500 0.018 0.000 1.113 188 K HN 0.436 nan 8.250 nan 0.000 0.431 189 F N 4.890 124.533 119.950 -0.511 0.000 2.427 189 F HA 0.466 4.993 4.527 -0.000 0.000 0.346 189 F C -0.033 175.517 175.800 -0.417 0.000 1.120 189 F CA -0.730 56.931 58.000 -0.565 0.000 1.033 189 F CB 1.157 39.555 39.000 -1.004 0.000 1.126 189 F HN 0.215 nan 8.300 nan 0.000 0.462 190 I N 2.791 123.330 120.570 -0.052 0.000 2.418 190 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 190 I C -0.826 175.318 176.117 0.044 0.000 1.008 190 I CA -0.470 60.829 61.300 -0.001 0.000 1.104 190 I CB 1.983 39.977 38.000 -0.011 0.000 1.264 190 I HN 0.596 nan 8.210 nan 0.000 0.438 191 E N 6.807 127.053 120.200 0.077 0.000 2.265 191 E HA 0.291 4.641 4.350 -0.000 0.000 0.262 191 E C -0.872 175.768 176.600 0.067 0.000 0.889 191 E CA -0.542 55.905 56.400 0.078 0.000 0.789 191 E CB 0.854 30.620 29.700 0.109 0.000 1.221 191 E HN 0.607 nan 8.360 nan 0.000 0.414 192 N N 4.718 123.446 118.700 0.046 0.000 2.714 192 N HA -0.238 4.502 4.740 -0.000 0.000 0.253 192 N C -0.390 175.144 175.510 0.040 0.000 1.024 192 N CA 1.618 54.691 53.050 0.038 0.000 0.726 192 N CB -0.942 37.567 38.487 0.038 0.000 0.908 192 N HN 0.948 nan 8.380 nan 0.000 0.542 193 E N -3.128 117.095 120.200 0.037 0.000 4.278 193 E HA -0.297 4.053 4.350 -0.000 0.000 0.339 193 E C 0.228 176.858 176.600 0.049 0.000 0.624 193 E CA 1.609 58.030 56.400 0.035 0.000 1.405 193 E CB -1.136 28.581 29.700 0.029 0.000 1.797 193 E HN 0.895 nan 8.360 nan 0.000 0.400 194 N N 1.264 120.004 118.700 0.067 0.000 2.498 194 N HA 0.364 5.104 4.740 -0.000 0.000 0.287 194 N C -0.425 175.163 175.510 0.129 0.000 1.097 194 N CA 0.346 53.453 53.050 0.095 0.000 0.973 194 N CB 1.479 40.026 38.487 0.100 0.000 1.153 194 N HN 0.151 nan 8.380 nan 0.000 0.472 195 S N 0.744 116.540 115.700 0.159 0.000 2.705 195 S HA 0.805 5.275 4.470 -0.000 0.000 0.280 195 S C -0.980 173.800 174.600 0.300 0.000 1.174 195 S CA -0.875 57.420 58.200 0.159 0.000 0.823 195 S CB 1.212 64.454 63.200 0.071 0.000 1.162 195 S HN 0.753 nan 8.310 nan 0.000 0.487 196 F N -2.104 117.921 119.950 0.125 0.000 2.725 196 F HA 0.831 5.358 4.527 -0.000 0.000 0.309 196 F C -1.704 174.150 175.800 0.090 0.000 1.132 196 F CA -1.224 56.791 58.000 0.025 0.000 0.957 196 F CB 0.598 39.548 39.000 -0.083 0.000 1.286 196 F HN 0.958 nan 8.300 nan 0.000 0.440 197 W N 0.760 122.092 121.300 0.053 0.000 3.032 197 W HA 0.782 5.442 4.660 -0.000 0.000 0.341 197 W C -2.575 173.988 176.519 0.073 0.000 1.202 197 W CA -1.868 55.456 57.345 -0.034 0.000 1.132 197 W CB 1.069 30.598 29.460 0.114 0.000 1.465 197 W HN 0.780 nan 8.180 nan 0.000 0.576 198 Y N 0.636 121.298 120.300 0.603 0.000 2.477 198 Y HA 0.165 4.715 4.550 -0.000 0.000 0.347 198 Y C -0.021 176.208 175.900 0.548 0.000 0.981 198 Y CA -1.158 57.184 58.100 0.403 0.000 1.033 198 Y CB 2.308 40.986 38.460 0.363 0.000 1.245 198 Y HN 0.229 nan 8.280 nan 0.000 0.455 199 D N 3.010 123.765 120.400 0.591 0.000 2.317 199 D HA 0.167 4.807 4.640 -0.000 0.000 0.252 199 D C 0.173 176.734 176.300 0.436 0.000 1.174 199 D CA 0.097 54.368 54.000 0.452 0.000 0.866 199 D CB 1.280 42.202 40.800 0.202 0.000 1.127 199 D HN 0.618 nan 8.370 nan 0.000 0.467 200 M N 2.523 122.351 119.600 0.379 0.000 2.561 200 M HA 0.082 4.562 4.480 -0.000 0.000 0.238 200 M C 0.318 176.783 176.300 0.276 0.000 1.131 200 M CA 0.139 55.649 55.300 0.351 0.000 1.046 200 M CB 0.197 32.935 32.600 0.231 0.000 1.532 200 M HN 0.232 nan 8.290 nan 0.000 0.497 201 M N 1.530 121.278 119.600 0.246 0.000 2.367 201 M HA 0.394 4.873 4.480 -0.000 0.000 0.339 201 M C -2.204 174.173 176.300 0.129 0.000 1.177 201 M CA -2.781 52.615 55.300 0.160 0.000 1.068 201 M CB 1.051 33.782 32.600 0.220 0.000 1.602 201 M HN -0.228 nan 8.290 nan 0.000 0.457 202 P HA 0.230 nan 4.420 nan 0.000 0.272 202 P C -1.224 176.022 177.300 -0.090 0.000 1.230 202 P CA -0.390 62.516 63.100 -0.323 0.000 0.788 202 P CB 0.373 31.378 31.700 -1.157 0.000 0.949 203 A N 3.642 126.404 122.820 -0.097 0.000 2.386 203 A HA 0.418 4.738 4.320 -0.000 0.000 0.246 203 A C -2.070 175.443 177.584 -0.118 0.000 1.089 203 A CA -1.184 50.575 52.037 -0.462 0.000 0.790 203 A CB -1.604 17.267 19.000 -0.216 0.000 1.042 203 A HN 0.423 nan 8.150 nan 0.000 0.497 204 P HA 0.468 nan 4.420 nan 0.000 0.269 204 P C 0.471 177.848 177.300 0.128 0.000 1.209 204 P CA 1.344 64.480 63.100 0.059 0.000 0.776 204 P CB 0.766 32.472 31.700 0.011 0.000 0.876 205 G N 2.189 111.074 108.800 0.142 0.000 2.334 205 G HA2 0.044 4.004 3.960 -0.000 0.000 0.315 205 G HA3 0.044 4.004 3.960 -0.000 0.000 0.315 205 G C -0.783 174.128 174.900 0.018 0.000 1.284 205 G CA -0.076 45.082 45.100 0.097 0.000 0.985 205 G HN 0.488 nan 8.290 nan 0.000 0.504 206 D N -0.626 119.767 120.400 -0.011 0.000 2.398 206 D HA 0.266 4.906 4.640 -0.000 0.000 0.210 206 D C 0.617 176.910 176.300 -0.012 0.000 1.094 206 D CA 0.345 54.271 54.000 -0.124 0.000 0.839 206 D CB 0.650 41.400 40.800 -0.083 0.000 0.963 206 D HN 0.538 nan 8.370 nan 0.000 0.506 207 K N -0.032 120.479 120.400 0.185 0.000 2.422 207 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 207 K C -1.862 175.013 176.600 0.458 0.000 0.933 207 K CA -0.979 55.468 56.287 0.267 0.000 0.798 207 K CB 1.659 34.245 32.500 0.143 0.000 1.238 207 K HN -0.054 nan 8.250 nan 0.000 0.428 208 F N 3.442 123.524 119.950 0.220 0.000 2.449 208 F HA 0.295 4.822 4.527 0.000 0.000 0.342 208 F C -0.679 175.144 175.800 0.038 0.000 1.127 208 F CA -1.171 56.857 58.000 0.047 0.000 0.975 208 F CB 1.339 40.266 39.000 -0.121 0.000 1.146 208 F HN 0.484 nan 8.300 nan 0.000 0.444 209 D N 5.834 125.892 120.400 -0.569 0.000 2.441 209 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 209 D C 0.767 176.534 176.300 -0.889 0.000 1.156 209 D CA 0.206 53.915 54.000 -0.486 0.000 0.896 209 D CB 1.008 41.671 40.800 -0.228 0.000 1.028 209 D HN 0.788 nan 8.370 nan 0.000 0.509 210 Q N 1.225 120.542 119.800 -0.806 0.000 2.061 210 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 210 Q C 1.888 177.610 176.000 -0.463 0.000 0.984 210 Q CA 1.441 56.883 55.803 -0.601 0.000 0.846 210 Q CB -0.055 28.590 28.738 -0.153 0.000 0.902 210 Q HN 0.395 nan 8.270 nan 0.000 0.421 211 S N 0.595 115.906 115.700 -0.648 0.000 2.359 211 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 211 S C 1.768 176.164 174.600 -0.339 0.000 1.035 211 S CA 1.451 59.142 58.200 -0.848 0.000 1.018 211 S CB -0.019 62.714 63.200 -0.777 0.000 0.876 211 S HN 0.238 nan 8.310 nan 0.000 0.448 212 K N -0.946 119.285 120.400 -0.281 0.000 2.217 212 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 212 K C 1.961 178.406 176.600 -0.259 0.000 1.051 212 K CA 1.199 57.346 56.287 -0.232 0.000 0.952 212 K CB -0.286 32.123 32.500 -0.152 0.000 0.736 212 K HN 0.569 nan 8.250 nan 0.000 0.453 213 Y N 1.586 121.685 120.300 -0.335 0.000 2.184 213 Y HA -0.113 4.436 4.550 -0.000 0.000 0.290 213 Y C 1.685 177.416 175.900 -0.283 0.000 1.129 213 Y CA 1.236 59.206 58.100 -0.217 0.000 1.144 213 Y CB -0.144 38.269 38.460 -0.077 0.000 0.995 213 Y HN -0.109 nan 8.280 nan 0.000 0.513 214 L N -0.029 121.043 121.223 -0.253 0.000 2.275 214 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 214 L C 2.574 179.022 176.870 -0.705 0.000 1.119 214 L CA 1.179 55.855 54.840 -0.273 0.000 0.790 214 L CB -0.513 41.681 42.059 0.225 0.000 0.919 214 L HN 0.366 nan 8.230 nan 0.000 0.443 215 M N 0.549 119.498 119.600 -1.084 0.000 2.337 215 M HA -0.255 4.225 4.480 -0.000 0.000 0.261 215 M C 2.314 178.119 176.300 -0.826 0.000 1.067 215 M CA 1.577 55.971 55.300 -1.510 0.000 1.074 215 M CB -0.072 31.971 32.600 -0.928 0.000 1.395 215 M HN 0.390 nan 8.290 nan 0.000 0.431 216 M N -1.799 117.345 119.600 -0.761 0.000 2.446 216 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 216 M C 0.682 176.675 176.300 -0.512 0.000 1.066 216 M CA 1.638 56.544 55.300 -0.657 0.000 1.087 216 M CB -0.993 31.090 32.600 -0.861 0.000 1.406 216 M HN 0.239 nan 8.290 nan 0.000 0.459 217 Y N 1.750 121.844 120.300 -0.342 0.000 2.490 217 Y HA 0.039 4.589 4.550 -0.000 0.000 0.281 217 Y C 2.008 177.879 175.900 -0.048 0.000 1.174 217 Y CA -0.114 57.889 58.100 -0.162 0.000 1.295 217 Y CB -0.369 38.060 38.460 -0.052 0.000 1.062 217 Y HN 0.525 nan 8.280 nan 0.000 0.522 218 N N 0.507 119.236 118.700 0.047 0.000 2.519 218 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 218 N C 0.738 176.358 175.510 0.183 0.000 1.062 218 N CA 1.559 54.697 53.050 0.146 0.000 0.910 218 N CB -0.558 38.007 38.487 0.131 0.000 0.958 218 N HN 0.456 nan 8.380 nan 0.000 0.445 219 D N -0.983 119.484 120.400 0.112 0.000 2.355 219 D HA -0.076 4.564 4.640 -0.000 0.000 0.218 219 D C 0.169 176.561 176.300 0.153 0.000 1.004 219 D CA -0.124 53.942 54.000 0.110 0.000 0.880 219 D CB -0.866 39.946 40.800 0.021 0.000 0.911 219 D HN 0.174 nan 8.370 nan 0.000 0.528 220 N N 0.147 118.959 118.700 0.187 0.000 2.725 220 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 220 N C -0.623 174.940 175.510 0.088 0.000 1.103 220 N CA 0.740 53.896 53.050 0.176 0.000 0.707 220 N CB -1.354 37.312 38.487 0.299 0.000 1.043 220 N HN 0.440 nan 8.380 nan 0.000 0.553 221 K N 0.226 120.651 120.400 0.042 0.000 2.484 221 K HA 0.101 4.421 4.320 -0.000 0.000 0.280 221 K C 0.161 176.739 176.600 -0.036 0.000 1.013 221 K CA 0.616 56.873 56.287 -0.049 0.000 1.029 221 K CB 0.346 32.745 32.500 -0.169 0.000 0.902 221 K HN 0.264 nan 8.250 nan 0.000 0.481 222 M N 3.674 123.251 119.600 -0.038 0.000 2.716 222 M HA 0.444 4.924 4.480 -0.000 0.000 0.307 222 M C -1.077 175.228 176.300 0.008 0.000 1.223 222 M CA -1.070 54.224 55.300 -0.011 0.000 0.871 222 M CB 2.188 34.796 32.600 0.014 0.000 1.739 222 M HN 0.468 nan 8.290 nan 0.000 0.475 223 V N -2.517 117.412 119.914 0.025 0.000 3.114 223 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 223 V C -1.473 174.645 176.094 0.040 0.000 1.168 223 V CA -1.024 61.313 62.300 0.063 0.000 1.015 223 V CB 2.163 34.045 31.823 0.098 0.000 1.050 223 V HN 0.741 nan 8.190 nan 0.000 0.433 224 D N 2.479 122.907 120.400 0.046 0.000 2.316 224 D HA 0.224 4.863 4.640 -0.000 0.000 0.245 224 D C 1.392 177.709 176.300 0.029 0.000 1.171 224 D CA 0.628 54.646 54.000 0.029 0.000 0.856 224 D CB 1.999 42.816 40.800 0.028 0.000 1.090 224 D HN 0.920 nan 8.370 nan 0.000 0.476 225 S N 2.728 118.438 115.700 0.017 0.000 2.440 225 S HA -0.256 4.214 4.470 -0.000 0.000 0.238 225 S C 1.564 176.173 174.600 0.015 0.000 1.010 225 S CA 0.884 59.094 58.200 0.016 0.000 0.972 225 S CB -0.012 63.191 63.200 0.005 0.000 0.774 225 S HN 0.486 nan 8.310 nan 0.000 0.501 226 K N 0.972 121.379 120.400 0.011 0.000 2.228 226 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 226 K C 0.597 177.204 176.600 0.012 0.000 1.051 226 K CA 1.387 57.679 56.287 0.009 0.000 0.960 226 K CB 0.035 32.538 32.500 0.005 0.000 0.743 226 K HN 0.354 nan 8.250 nan 0.000 0.458 227 D N 0.882 121.294 120.400 0.020 0.000 2.441 227 D HA 0.008 4.648 4.640 -0.000 0.000 0.210 227 D C 0.369 176.687 176.300 0.030 0.000 1.102 227 D CA 0.103 54.117 54.000 0.023 0.000 0.840 227 D CB 0.742 41.558 40.800 0.027 0.000 0.990 227 D HN 0.121 nan 8.370 nan 0.000 0.505 228 V N -0.423 119.515 119.914 0.040 0.000 2.732 228 V HA 0.467 4.587 4.120 -0.000 0.000 0.297 228 V C -0.131 175.979 176.094 0.026 0.000 1.060 228 V CA -0.562 61.771 62.300 0.055 0.000 1.038 228 V CB 1.154 33.037 31.823 0.100 0.000 1.003 228 V HN -0.197 nan 8.190 nan 0.000 0.481 229 K N 4.337 124.744 120.400 0.011 0.000 2.371 229 K HA 0.734 5.054 4.320 -0.000 0.000 0.251 229 K C -1.188 175.361 176.600 -0.084 0.000 0.934 229 K CA -0.536 55.727 56.287 -0.040 0.000 0.798 229 K CB 2.523 35.001 32.500 -0.036 0.000 1.204 229 K HN 0.704 nan 8.250 nan 0.000 0.427 230 I N 1.686 122.161 120.570 -0.158 0.000 2.493 230 I HA 0.336 4.506 4.170 -0.000 0.000 0.298 230 I C -0.555 175.401 176.117 -0.269 0.000 0.998 230 I CA -0.692 60.436 61.300 -0.286 0.000 1.137 230 I CB 1.978 39.775 38.000 -0.339 0.000 1.310 230 I HN 0.504 nan 8.210 nan 0.000 0.445 231 E N 4.477 124.504 120.200 -0.288 0.000 2.260 231 E HA 0.463 4.812 4.350 -0.000 0.000 0.266 231 E C -1.518 174.904 176.600 -0.297 0.000 0.887 231 E CA -0.586 55.687 56.400 -0.211 0.000 0.777 231 E CB 3.001 32.657 29.700 -0.073 0.000 1.205 231 E HN 0.219 nan 8.360 nan 0.000 0.414 232 V N 3.788 123.506 119.914 -0.327 0.000 2.417 232 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 232 V C -1.134 174.688 176.094 -0.455 0.000 1.024 232 V CA -0.687 61.415 62.300 -0.330 0.000 0.861 232 V CB 0.476 32.163 31.823 -0.225 0.000 0.985 232 V HN 0.589 nan 8.190 nan 0.000 0.436 233 Y N 5.505 125.486 120.300 -0.532 0.000 2.334 233 Y HA 0.692 5.242 4.550 -0.000 0.000 0.336 233 Y C -0.027 175.693 175.900 -0.300 0.000 0.960 233 Y CA -0.568 57.260 58.100 -0.455 0.000 1.164 233 Y CB 1.401 39.377 38.460 -0.807 0.000 1.155 233 Y HN 0.436 nan 8.280 nan 0.000 0.478 234 L N 3.159 124.344 121.223 -0.063 0.000 2.354 234 L HA 0.780 5.120 4.340 -0.000 0.000 0.269 234 L C -0.232 176.712 176.870 0.123 0.000 1.005 234 L CA -1.015 53.794 54.840 -0.052 0.000 0.819 234 L CB 2.450 44.279 42.059 -0.384 0.000 1.311 234 L HN 0.566 nan 8.230 nan 0.000 0.423 235 T N -2.212 112.460 114.554 0.197 0.000 2.841 235 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 235 T C -0.190 174.650 174.700 0.233 0.000 1.000 235 T CA -0.713 61.502 62.100 0.191 0.000 0.977 235 T CB 1.621 70.571 68.868 0.137 0.000 0.979 235 T HN 0.650 nan 8.240 nan 0.000 0.446 236 T N 0.944 115.589 114.554 0.152 0.000 2.907 236 T HA 0.551 4.901 4.350 -0.000 0.000 0.284 236 T C 0.153 174.857 174.700 0.007 0.000 1.004 236 T CA -1.067 61.052 62.100 0.031 0.000 1.063 236 T CB 0.925 69.777 68.868 -0.026 0.000 0.992 236 T HN 0.728 nan 8.240 nan 0.000 0.483 237 K N 0.000 120.379 120.400 -0.035 0.000 2.780 237 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 237 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 237 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543