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 6gst_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.357 177.300 0.095 0.000 1.155 1 P CA 0.000 63.141 63.100 0.069 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 M N 0.222 119.903 119.600 0.135 0.000 2.291 2 M HA 0.461 4.897 4.480 -0.072 0.000 0.324 2 M C -0.172 176.226 176.300 0.164 0.000 1.148 2 M CA -0.499 54.889 55.300 0.147 0.000 1.104 2 M CB 0.408 33.102 32.600 0.157 0.000 1.483 2 M HN 0.176 nan 8.290 nan 0.000 0.467 3 I N 2.163 122.826 120.570 0.155 0.000 2.410 3 I HA 0.325 4.451 4.170 -0.072 0.000 0.286 3 I C -1.084 175.106 176.117 0.122 0.000 1.009 3 I CA -0.345 61.050 61.300 0.158 0.000 1.111 3 I CB 1.573 39.692 38.000 0.199 0.000 1.262 3 I HN 0.414 nan 8.210 nan 0.000 0.443 4 L N 6.623 127.879 121.223 0.055 0.000 2.282 4 L HA 0.886 5.183 4.340 -0.072 0.000 0.288 4 L C 0.150 176.838 176.870 -0.303 0.000 1.033 4 L CA 0.119 54.900 54.840 -0.099 0.000 0.807 4 L CB 1.150 43.185 42.059 -0.039 0.000 1.209 4 L HN 0.635 nan 8.230 nan 0.000 0.423 5 G N 3.480 111.818 108.800 -0.769 0.000 2.513 5 G HA2 0.562 4.479 3.960 -0.072 0.000 0.317 5 G HA3 0.562 4.479 3.960 -0.072 0.000 0.317 5 G C -2.043 172.589 174.900 -0.446 0.000 1.277 5 G CA -0.205 44.420 45.100 -0.792 0.000 0.955 5 G HN 0.563 nan 8.290 nan 0.000 0.484 6 Y N 0.345 120.426 120.300 -0.365 0.000 2.788 6 Y HA 0.540 5.048 4.550 -0.070 0.000 0.335 6 Y C -1.138 174.607 175.900 -0.258 0.000 1.287 6 Y CA -2.121 55.765 58.100 -0.357 0.000 1.068 6 Y CB 0.812 39.169 38.460 -0.172 0.000 1.340 6 Y HN 0.651 nan 8.280 nan 0.000 0.449 7 W N 2.468 123.173 121.300 -0.993 0.000 2.093 7 W HA 0.217 4.835 4.660 -0.071 0.000 0.352 7 W C 0.840 177.232 176.519 -0.211 0.000 1.294 7 W CA 0.081 57.109 57.345 -0.528 0.000 1.290 7 W CB 0.387 29.438 29.460 -0.682 0.000 1.149 7 W HN 0.608 nan 8.180 nan 0.000 0.606 8 N N 0.535 119.353 118.700 0.198 0.000 3.111 8 N HA 0.217 4.913 4.740 -0.072 0.000 0.302 8 N C -0.877 174.690 175.510 0.094 0.000 1.317 8 N CA -0.404 52.719 53.050 0.123 0.000 1.151 8 N CB -0.253 38.291 38.487 0.095 0.000 1.456 8 N HN 0.233 nan 8.380 nan 0.000 0.547 9 V N -3.623 116.373 119.914 0.137 0.000 3.159 9 V HA 0.422 4.499 4.120 -0.072 0.000 0.308 9 V C 1.044 177.244 176.094 0.176 0.000 1.190 9 V CA -1.233 61.118 62.300 0.086 0.000 1.037 9 V CB 1.985 33.822 31.823 0.025 0.000 1.060 9 V HN 0.204 nan 8.190 nan 0.000 0.437 10 R N 1.126 121.633 120.500 0.013 0.000 2.057 10 R HA 0.255 4.552 4.340 -0.072 0.000 0.229 10 R C 1.532 177.867 176.300 0.058 0.000 1.136 10 R CA 1.936 58.021 56.100 -0.025 0.000 0.952 10 R CB -0.846 29.310 30.300 -0.239 0.000 0.848 10 R HN 1.782 nan 8.270 nan 0.000 0.430 11 G N 0.869 109.670 108.800 0.002 0.000 2.685 11 G HA2 -0.379 3.537 3.960 -0.072 0.000 0.329 11 G HA3 -0.379 3.537 3.960 -0.072 0.000 0.329 11 G C 0.400 175.300 174.900 -0.001 0.000 1.271 11 G CA 0.948 46.105 45.100 0.096 0.000 1.003 11 G HN 0.498 nan 8.290 nan 0.000 0.549 12 L N -2.213 118.998 121.223 -0.020 0.000 2.857 12 L HA 0.637 4.934 4.340 -0.072 0.000 0.249 12 L C 1.598 178.334 176.870 -0.222 0.000 1.172 12 L CA 1.232 56.025 54.840 -0.079 0.000 0.980 12 L CB 0.209 42.267 42.059 -0.002 0.000 1.299 12 L HN 0.312 nan 8.230 nan 0.000 0.535 13 T N -2.256 112.066 114.554 -0.387 0.000 3.054 13 T HA 0.080 4.387 4.350 -0.072 0.000 0.255 13 T C 1.335 175.990 174.700 -0.075 0.000 1.035 13 T CA 0.326 62.202 62.100 -0.373 0.000 0.941 13 T CB -0.303 68.058 68.868 -0.845 0.000 1.026 13 T HN 0.382 nan 8.240 nan 0.000 0.533 14 H N 2.707 121.736 119.070 -0.067 0.000 2.353 14 H HA -0.060 4.456 4.556 -0.066 0.000 0.298 14 H C -0.886 174.518 175.328 0.127 0.000 1.103 14 H CA 1.676 57.762 56.048 0.063 0.000 1.293 14 H CB -0.813 29.011 29.762 0.103 0.000 1.372 14 H HN 0.274 nan 8.280 nan 0.000 0.501 15 P HA -0.087 nan 4.420 nan 0.000 0.218 15 P C 1.328 178.655 177.300 0.045 0.000 1.149 15 P CA 1.349 64.547 63.100 0.164 0.000 0.817 15 P CB 0.035 31.831 31.700 0.161 0.000 0.785 16 I N -1.180 119.360 120.570 -0.050 0.000 2.406 16 I HA -0.137 3.990 4.170 -0.072 0.000 0.249 16 I C 2.569 178.561 176.117 -0.208 0.000 1.122 16 I CA 1.111 62.326 61.300 -0.141 0.000 1.431 16 I CB -0.360 37.547 38.000 -0.154 0.000 1.087 16 I HN -0.200 nan 8.210 nan 0.000 0.424 17 R N 0.666 121.068 120.500 -0.163 0.000 2.073 17 R HA -0.125 4.172 4.340 -0.072 0.000 0.234 17 R C 2.345 178.450 176.300 -0.326 0.000 1.134 17 R CA 1.416 57.393 56.100 -0.206 0.000 0.952 17 R CB -0.443 29.861 30.300 0.007 0.000 0.850 17 R HN 0.303 nan 8.270 nan 0.000 0.433 18 L N 0.510 121.631 121.223 -0.170 0.000 2.042 18 L HA -0.220 4.077 4.340 -0.072 0.000 0.210 18 L C 2.493 179.388 176.870 0.042 0.000 1.076 18 L CA 1.194 56.032 54.840 -0.004 0.000 0.749 18 L CB -0.384 41.864 42.059 0.315 0.000 0.893 18 L HN 0.268 nan 8.230 nan 0.000 0.432 19 L N -0.560 120.553 121.223 -0.184 0.000 2.093 19 L HA -0.196 4.100 4.340 -0.072 0.000 0.208 19 L C 2.494 179.173 176.870 -0.319 0.000 1.085 19 L CA 0.990 55.540 54.840 -0.484 0.000 0.755 19 L CB -0.050 41.645 42.059 -0.606 0.000 0.904 19 L HN 0.273 nan 8.230 nan 0.000 0.435 20 L N -0.723 120.272 121.223 -0.379 0.000 2.046 20 L HA -0.226 4.070 4.340 -0.072 0.000 0.208 20 L C 2.675 179.368 176.870 -0.296 0.000 1.077 20 L CA 1.191 55.744 54.840 -0.478 0.000 0.747 20 L CB -0.518 40.943 42.059 -0.996 0.000 0.896 20 L HN 0.289 nan 8.230 nan 0.000 0.432 21 E N -0.581 119.468 120.200 -0.252 0.000 2.047 21 E HA -0.250 4.057 4.350 -0.072 0.000 0.191 21 E C 2.010 178.574 176.600 -0.060 0.000 0.987 21 E CA 1.339 57.656 56.400 -0.139 0.000 0.799 21 E CB -0.369 29.119 29.700 -0.354 0.000 0.752 21 E HN 0.482 nan 8.360 nan 0.000 0.449 22 Y N 2.140 122.353 120.300 -0.144 0.000 2.165 22 Y HA -0.208 4.332 4.550 -0.016 0.000 0.286 22 Y C 2.347 178.155 175.900 -0.154 0.000 1.155 22 Y CA 2.262 60.309 58.100 -0.088 0.000 1.164 22 Y CB -0.253 38.251 38.460 0.074 0.000 0.978 22 Y HN 0.048 nan 8.280 nan 0.000 0.513 23 T N -2.944 111.506 114.554 -0.173 0.000 3.148 23 T HA 0.043 4.349 4.350 -0.072 0.000 0.253 23 T C 0.574 175.074 174.700 -0.333 0.000 1.134 23 T CA 0.643 62.500 62.100 -0.406 0.000 1.051 23 T CB -0.475 67.927 68.868 -0.777 0.000 0.959 23 T HN 0.411 nan 8.240 nan 0.000 0.525 24 D N 0.753 121.033 120.400 -0.201 0.000 2.723 24 D HA -0.148 4.449 4.640 -0.072 0.000 0.236 24 D C -0.357 175.913 176.300 -0.050 0.000 1.138 24 D CA 0.303 54.243 54.000 -0.100 0.000 0.676 24 D CB -1.648 39.093 40.800 -0.099 0.000 1.069 24 D HN 0.513 nan 8.370 nan 0.000 0.430 25 S N -0.537 115.137 115.700 -0.044 0.000 2.584 25 S HA 0.349 4.776 4.470 -0.072 0.000 0.270 25 S C 0.388 175.097 174.600 0.183 0.000 1.346 25 S CA 0.040 58.268 58.200 0.046 0.000 1.018 25 S CB 1.400 64.593 63.200 -0.011 0.000 0.899 25 S HN 0.405 nan 8.310 nan 0.000 0.542 26 S N 2.415 118.210 115.700 0.160 0.000 2.461 26 S HA 0.618 5.045 4.470 -0.072 0.000 0.322 26 S C -0.860 173.846 174.600 0.177 0.000 1.063 26 S CA -0.728 57.541 58.200 0.114 0.000 1.120 26 S CB -0.186 63.049 63.200 0.058 0.000 0.968 26 S HN 0.667 nan 8.310 nan 0.000 0.467 27 Y N 0.990 121.290 120.300 -0.001 0.000 2.615 27 Y HA 0.808 5.304 4.550 -0.090 0.000 0.341 27 Y C -1.006 174.896 175.900 0.004 0.000 1.089 27 Y CA -1.127 56.976 58.100 0.004 0.000 1.049 27 Y CB 0.903 39.359 38.460 -0.007 0.000 1.296 27 Y HN 0.688 nan 8.280 nan 0.000 0.470 28 E N 0.590 120.785 120.200 -0.009 0.000 2.369 28 E HA 0.585 4.892 4.350 -0.072 0.000 0.270 28 E C -1.656 174.985 176.600 0.069 0.000 0.909 28 E CA -1.072 55.275 56.400 -0.087 0.000 0.775 28 E CB 2.965 32.636 29.700 -0.048 0.000 1.270 28 E HN 0.781 nan 8.360 nan 0.000 0.445 29 E N 0.991 121.214 120.200 0.039 0.000 2.227 29 E HA 0.320 4.627 4.350 -0.072 0.000 0.268 29 E C -1.114 175.458 176.600 -0.047 0.000 0.907 29 E CA -1.027 55.399 56.400 0.044 0.000 0.786 29 E CB 2.449 32.196 29.700 0.079 0.000 1.191 29 E HN 0.311 nan 8.360 nan 0.000 0.411 30 K N 2.420 122.744 120.400 -0.127 0.000 2.367 30 K HA 0.270 4.546 4.320 -0.072 0.000 0.263 30 K C -0.723 175.665 176.600 -0.353 0.000 1.000 30 K CA -0.465 55.660 56.287 -0.269 0.000 0.891 30 K CB 0.706 33.008 32.500 -0.330 0.000 1.117 30 K HN 0.326 nan 8.250 nan 0.000 0.443 31 R N 4.000 124.350 120.500 -0.250 0.000 2.233 31 R HA 0.170 4.467 4.340 -0.072 0.000 0.334 31 R C -0.782 175.414 176.300 -0.173 0.000 1.037 31 R CA -0.631 55.381 56.100 -0.145 0.000 0.920 31 R CB 0.420 30.711 30.300 -0.015 0.000 1.137 31 R HN 0.485 nan 8.270 nan 0.000 0.492 32 Y N 1.043 121.286 120.300 -0.095 0.000 2.457 32 Y HA 0.194 4.701 4.550 -0.072 0.000 0.341 32 Y C 0.952 176.979 175.900 0.212 0.000 1.240 32 Y CA -0.062 58.034 58.100 -0.008 0.000 1.437 32 Y CB 0.705 39.005 38.460 -0.266 0.000 1.328 32 Y HN 0.522 nan 8.280 nan 0.000 0.588 33 A N 3.715 126.787 122.820 0.421 0.000 2.355 33 A HA 0.717 4.994 4.320 -0.072 0.000 0.324 33 A C -0.720 177.092 177.584 0.380 0.000 1.117 33 A CA -0.919 51.323 52.037 0.341 0.000 0.785 33 A CB 0.887 20.002 19.000 0.192 0.000 1.254 33 A HN 0.813 nan 8.150 nan 0.000 0.453 34 M N 1.912 121.638 119.600 0.211 0.000 2.264 34 M HA 0.420 4.857 4.480 -0.072 0.000 0.352 34 M C 0.956 177.324 176.300 0.113 0.000 1.173 34 M CA -0.076 55.279 55.300 0.092 0.000 1.075 34 M CB 1.542 34.051 32.600 -0.152 0.000 1.621 34 M HN 0.938 nan 8.290 nan 0.000 0.457 35 G N 1.965 110.840 108.800 0.125 0.000 2.716 35 G HA2 0.149 4.065 3.960 -0.072 0.000 0.251 35 G HA3 0.149 4.065 3.960 -0.072 0.000 0.251 35 G C -0.608 174.347 174.900 0.091 0.000 1.224 35 G CA -0.622 44.533 45.100 0.091 0.000 0.891 35 G HN 0.659 nan 8.290 nan 0.000 0.561 36 D N -0.253 120.157 120.400 0.016 0.000 2.383 36 D HA 0.461 5.058 4.640 -0.072 0.000 0.248 36 D C 0.928 177.049 176.300 -0.298 0.000 1.170 36 D CA 0.141 54.108 54.000 -0.055 0.000 0.977 36 D CB 0.865 41.637 40.800 -0.047 0.000 1.120 36 D HN 0.566 nan 8.370 nan 0.000 0.481 37 A N 1.470 123.939 122.820 -0.585 0.000 2.583 37 A HA 0.115 4.392 4.320 -0.072 0.000 0.231 37 A C -1.086 176.267 177.584 -0.386 0.000 1.065 37 A CA -0.394 51.133 52.037 -0.848 0.000 0.760 37 A CB -0.187 18.477 19.000 -0.560 0.000 1.001 37 A HN 0.493 nan 8.150 nan 0.000 0.509 38 P HA -0.095 nan 4.420 nan 0.000 0.219 38 P C 0.512 177.561 177.300 -0.417 0.000 1.154 38 P CA 1.363 64.253 63.100 -0.350 0.000 0.826 38 P CB -0.115 31.486 31.700 -0.164 0.000 0.795 39 D N -0.659 119.593 120.400 -0.246 0.000 2.182 39 D HA -0.253 4.344 4.640 -0.072 0.000 0.201 39 D C 0.225 176.526 176.300 0.002 0.000 0.986 39 D CA 0.468 54.409 54.000 -0.099 0.000 0.847 39 D CB -1.795 38.980 40.800 -0.041 0.000 0.942 39 D HN 0.172 nan 8.370 nan 0.000 0.467 40 Y N 0.443 120.736 120.300 -0.012 0.000 2.981 40 Y HA -0.234 4.273 4.550 -0.072 0.000 0.204 40 Y C 0.045 175.938 175.900 -0.012 0.000 1.265 40 Y CA 0.065 58.147 58.100 -0.030 0.000 0.941 40 Y CB -2.665 35.761 38.460 -0.057 0.000 1.254 40 Y HN 0.093 nan 8.280 nan 0.000 0.469 41 D N 0.721 121.197 120.400 0.126 0.000 2.525 41 D HA 0.091 4.688 4.640 -0.072 0.000 0.235 41 D C 0.892 177.287 176.300 0.158 0.000 1.137 41 D CA 0.385 54.456 54.000 0.119 0.000 0.868 41 D CB 0.683 41.542 40.800 0.098 0.000 1.180 41 D HN 0.436 nan 8.370 nan 0.000 0.465 42 R N 1.552 122.164 120.500 0.187 0.000 2.509 42 R HA 0.074 4.371 4.340 -0.072 0.000 0.300 42 R C 1.827 178.311 176.300 0.306 0.000 0.985 42 R CA 0.229 56.521 56.100 0.320 0.000 1.092 42 R CB 0.224 30.747 30.300 0.373 0.000 1.237 42 R HN 0.474 nan 8.270 nan 0.000 0.546 43 S N 0.688 116.506 115.700 0.198 0.000 2.419 43 S HA -0.280 4.147 4.470 -0.072 0.000 0.235 43 S C 1.927 176.619 174.600 0.153 0.000 1.019 43 S CA 1.128 59.411 58.200 0.138 0.000 0.982 43 S CB -0.023 63.237 63.200 0.100 0.000 0.789 43 S HN 0.392 nan 8.310 nan 0.000 0.490 44 Q N -0.403 119.538 119.800 0.235 0.000 2.170 44 Q HA -0.122 4.174 4.340 -0.072 0.000 0.203 44 Q C 1.858 178.033 176.000 0.292 0.000 0.976 44 Q CA 1.520 57.496 55.803 0.288 0.000 0.858 44 Q CB -0.209 28.735 28.738 0.343 0.000 0.907 44 Q HN 0.926 nan 8.270 nan 0.000 0.433 45 W N 0.210 121.459 121.300 -0.085 0.000 2.539 45 W HA -0.080 4.537 4.660 -0.071 0.000 0.299 45 W C 1.374 177.741 176.519 -0.252 0.000 1.165 45 W CA 0.289 57.329 57.345 -0.508 0.000 1.400 45 W CB -0.198 28.789 29.460 -0.789 0.000 1.123 45 W HN 0.081 nan 8.180 nan 0.000 0.533 46 L N 1.598 122.626 121.223 -0.325 0.000 2.081 46 L HA -0.313 3.983 4.340 -0.072 0.000 0.212 46 L C 2.076 178.757 176.870 -0.314 0.000 1.080 46 L CA 1.980 56.556 54.840 -0.441 0.000 0.754 46 L CB -1.306 40.669 42.059 -0.141 0.000 0.893 46 L HN 0.163 nan 8.230 nan 0.000 0.433 47 N N 0.121 118.734 118.700 -0.145 0.000 2.205 47 N HA -0.216 4.481 4.740 -0.072 0.000 0.186 47 N C 1.059 176.500 175.510 -0.116 0.000 1.015 47 N CA 1.468 54.474 53.050 -0.075 0.000 0.862 47 N CB 0.023 38.511 38.487 0.002 0.000 0.986 47 N HN 0.615 nan 8.380 nan 0.000 0.429 48 E N 0.193 120.270 120.200 -0.205 0.000 2.630 48 E HA 0.100 4.407 4.350 -0.072 0.000 0.218 48 E C 1.119 177.443 176.600 -0.460 0.000 0.977 48 E CA -0.256 56.027 56.400 -0.194 0.000 1.038 48 E CB 0.280 29.965 29.700 -0.025 0.000 1.051 48 E HN 0.126 nan 8.360 nan 0.000 0.487 49 K N 1.313 121.145 120.400 -0.946 0.000 2.032 49 K HA -0.174 4.103 4.320 -0.072 0.000 0.218 49 K C 0.637 176.651 176.600 -0.977 0.000 1.054 49 K CA 1.926 57.273 56.287 -1.567 0.000 0.941 49 K CB -0.215 31.107 32.500 -1.964 0.000 0.720 49 K HN 0.163 nan 8.250 nan 0.000 0.449 50 F N 0.843 120.581 119.950 -0.353 0.000 2.725 50 F HA 0.123 4.607 4.527 -0.071 0.000 0.303 50 F C 0.964 176.668 175.800 -0.160 0.000 1.167 50 F CA 0.211 58.086 58.000 -0.209 0.000 1.403 50 F CB 0.401 39.302 39.000 -0.166 0.000 1.077 50 F HN -0.062 nan 8.300 nan 0.000 0.537 51 K N -0.007 120.352 120.400 -0.068 0.000 2.413 51 K HA 0.323 4.599 4.320 -0.072 0.000 0.204 51 K C 1.040 177.602 176.600 -0.063 0.000 1.041 51 K CA 0.195 56.457 56.287 -0.041 0.000 1.082 51 K CB 0.661 33.140 32.500 -0.035 0.000 0.871 51 K HN 0.402 nan 8.250 nan 0.000 0.535 52 L N -0.017 121.141 121.223 -0.107 0.000 2.585 52 L HA 0.192 4.489 4.340 -0.072 0.000 0.226 52 L C 0.921 177.728 176.870 -0.105 0.000 1.113 52 L CA 0.366 55.129 54.840 -0.129 0.000 0.876 52 L CB 0.008 41.921 42.059 -0.243 0.000 1.072 52 L HN 0.340 nan 8.230 nan 0.000 0.468 53 G N 1.268 110.023 108.800 -0.074 0.000 2.160 53 G HA2 -0.258 3.659 3.960 -0.072 0.000 0.244 53 G HA3 -0.258 3.659 3.960 -0.072 0.000 0.244 53 G C 0.047 174.908 174.900 -0.064 0.000 1.022 53 G CA -0.193 44.873 45.100 -0.057 0.000 0.741 53 G HN 0.208 nan 8.290 nan 0.000 0.508 54 L N 0.188 121.369 121.223 -0.069 0.000 2.326 54 L HA 0.324 4.621 4.340 -0.072 0.000 0.278 54 L C 1.336 178.184 176.870 -0.036 0.000 1.092 54 L CA -0.841 53.974 54.840 -0.043 0.000 0.810 54 L CB 0.660 42.698 42.059 -0.034 0.000 1.153 54 L HN 0.054 nan 8.230 nan 0.000 0.439 55 D N 2.189 122.564 120.400 -0.042 0.000 2.117 55 D HA -0.093 4.504 4.640 -0.072 0.000 0.198 55 D C -0.011 176.084 176.300 -0.342 0.000 0.982 55 D CA 1.906 55.774 54.000 -0.219 0.000 0.828 55 D CB 0.164 40.823 40.800 -0.236 0.000 0.967 55 D HN 0.253 nan 8.370 nan 0.000 0.464 56 F N 0.713 120.694 119.950 0.052 0.000 2.552 56 F HA 0.320 4.803 4.527 -0.073 0.000 0.369 56 F C -2.330 173.521 175.800 0.085 0.000 1.112 56 F CA -2.216 55.831 58.000 0.079 0.000 1.129 56 F CB 1.662 40.701 39.000 0.065 0.000 1.360 56 F HN -0.356 nan 8.300 nan 0.000 0.473 57 P HA 0.076 nan 4.420 nan 0.000 0.262 57 P C -0.304 177.160 177.300 0.273 0.000 1.182 57 P CA 0.526 63.708 63.100 0.136 0.000 0.761 57 P CB 0.535 32.114 31.700 -0.202 0.000 0.795 58 N N 2.099 121.020 118.700 0.368 0.000 3.355 58 N HA 0.350 5.047 4.740 -0.072 0.000 0.238 58 N C -2.035 173.480 175.510 0.008 0.000 1.466 58 N CA -0.509 52.701 53.050 0.266 0.000 0.882 58 N CB 0.722 39.322 38.487 0.188 0.000 1.406 58 N HN 0.075 nan 8.380 nan 0.000 0.500 59 L N 1.927 123.023 121.223 -0.210 0.000 2.346 59 L HA 0.607 4.904 4.340 -0.072 0.000 0.276 59 L C -1.921 174.982 176.870 0.055 0.000 1.006 59 L CA -1.596 53.058 54.840 -0.310 0.000 0.817 59 L CB 2.173 43.711 42.059 -0.870 0.000 1.272 59 L HN 0.465 nan 8.230 nan 0.000 0.421 60 P HA 0.175 nan 4.420 nan 0.000 0.274 60 P C -1.676 175.613 177.300 -0.017 0.000 1.246 60 P CA -0.032 63.038 63.100 -0.051 0.000 0.795 60 P CB 0.636 32.235 31.700 -0.168 0.000 1.006 61 Y N -0.856 119.421 120.300 -0.038 0.000 2.609 61 Y HA 0.785 5.292 4.550 -0.073 0.000 0.342 61 Y C -1.573 174.323 175.900 -0.008 0.000 1.058 61 Y CA -1.760 56.333 58.100 -0.013 0.000 1.055 61 Y CB 1.081 39.553 38.460 0.021 0.000 1.292 61 Y HN 0.230 nan 8.280 nan 0.000 0.476 62 L N 2.809 124.187 121.223 0.258 0.000 2.438 62 L HA 0.676 4.973 4.340 -0.072 0.000 0.270 62 L C -1.703 175.268 176.870 0.168 0.000 0.972 62 L CA -0.727 54.207 54.840 0.157 0.000 0.831 62 L CB 1.674 43.759 42.059 0.043 0.000 1.273 62 L HN 0.750 nan 8.230 nan 0.000 0.405 63 I N 3.992 124.678 120.570 0.194 0.000 2.378 63 I HA 0.382 4.508 4.170 -0.072 0.000 0.291 63 I C -0.925 175.244 176.117 0.087 0.000 0.992 63 I CA -0.330 61.035 61.300 0.109 0.000 1.154 63 I CB 1.712 39.783 38.000 0.118 0.000 1.315 63 I HN 0.537 nan 8.210 nan 0.000 0.448 64 D N 5.584 126.013 120.400 0.048 0.000 2.468 64 D HA 0.441 5.037 4.640 -0.072 0.000 0.272 64 D C 0.455 176.792 176.300 0.063 0.000 1.221 64 D CA 0.513 54.564 54.000 0.085 0.000 0.860 64 D CB 0.645 41.538 40.800 0.155 0.000 1.190 64 D HN 0.808 nan 8.370 nan 0.000 0.509 65 G N 2.138 110.971 108.800 0.056 0.000 2.559 65 G HA2 -0.338 3.579 3.960 -0.072 0.000 0.282 65 G HA3 -0.338 3.579 3.960 -0.072 0.000 0.282 65 G C 1.092 176.005 174.900 0.021 0.000 1.177 65 G CA 0.606 45.730 45.100 0.041 0.000 0.960 65 G HN 0.935 nan 8.290 nan 0.000 0.540 66 S N 0.200 115.908 115.700 0.013 0.000 2.524 66 S HA 0.341 4.768 4.470 -0.072 0.000 0.216 66 S C 1.108 175.694 174.600 -0.023 0.000 0.987 66 S CA 0.895 59.094 58.200 -0.003 0.000 0.909 66 S CB 0.295 63.495 63.200 0.001 0.000 0.781 66 S HN 0.679 nan 8.310 nan 0.000 0.521 67 R N 2.229 122.707 120.500 -0.036 0.000 2.370 67 R HA 0.352 4.649 4.340 -0.072 0.000 0.309 67 R C -0.580 175.652 176.300 -0.115 0.000 1.059 67 R CA 0.431 56.467 56.100 -0.108 0.000 0.981 67 R CB 0.395 30.582 30.300 -0.188 0.000 0.972 67 R HN 0.290 nan 8.270 nan 0.000 0.437 68 K N 4.345 124.682 120.400 -0.105 0.000 2.413 68 K HA 0.437 4.714 4.320 -0.072 0.000 0.257 68 K C -0.735 175.821 176.600 -0.072 0.000 0.946 68 K CA -0.374 55.870 56.287 -0.071 0.000 0.823 68 K CB 1.623 34.092 32.500 -0.052 0.000 1.109 68 K HN 0.400 nan 8.250 nan 0.000 0.427 69 I N 1.909 122.449 120.570 -0.050 0.000 2.545 69 I HA 0.340 4.467 4.170 -0.072 0.000 0.292 69 I C 0.186 176.338 176.117 0.058 0.000 1.040 69 I CA -0.747 60.533 61.300 -0.033 0.000 1.068 69 I CB 2.351 40.258 38.000 -0.154 0.000 1.251 69 I HN 0.649 nan 8.210 nan 0.000 0.424 70 T N 0.995 115.594 114.554 0.077 0.000 2.883 70 T HA 0.587 4.894 4.350 -0.072 0.000 0.284 70 T C -0.977 173.752 174.700 0.048 0.000 1.041 70 T CA -0.735 61.425 62.100 0.101 0.000 1.007 70 T CB 1.821 70.781 68.868 0.152 0.000 1.220 70 T HN 0.504 nan 8.240 nan 0.000 0.552 71 Q N 0.352 120.174 119.800 0.037 0.000 2.698 71 Q HA -0.136 4.161 4.340 -0.072 0.000 0.196 71 Q C 1.221 177.218 176.000 -0.006 0.000 1.408 71 Q CA 0.696 56.503 55.803 0.006 0.000 0.519 71 Q CB -1.606 27.121 28.738 -0.019 0.000 0.672 71 Q HN 1.248 nan 8.270 nan 0.000 0.319 72 S N 1.471 117.162 115.700 -0.015 0.000 2.380 72 S HA -0.249 4.178 4.470 -0.072 0.000 0.229 72 S C 1.237 175.827 174.600 -0.018 0.000 1.043 72 S CA 1.648 59.828 58.200 -0.034 0.000 1.038 72 S CB 0.030 63.199 63.200 -0.051 0.000 0.872 72 S HN 0.623 nan 8.310 nan 0.000 0.456 73 N N 2.745 121.444 118.700 -0.001 0.000 2.084 73 N HA 0.048 4.745 4.740 -0.072 0.000 0.190 73 N C 2.083 177.574 175.510 -0.031 0.000 1.030 73 N CA 1.567 54.623 53.050 0.010 0.000 0.849 73 N CB -1.073 37.435 38.487 0.036 0.000 1.012 73 N HN 0.635 nan 8.380 nan 0.000 0.423 74 A N 1.167 123.970 122.820 -0.027 0.000 1.972 74 A HA -0.066 4.211 4.320 -0.072 0.000 0.219 74 A C 2.343 179.919 177.584 -0.014 0.000 1.169 74 A CA 0.875 52.894 52.037 -0.030 0.000 0.635 74 A CB -0.636 18.353 19.000 -0.020 0.000 0.810 74 A HN 0.215 nan 8.150 nan 0.000 0.446 75 I N -0.840 119.722 120.570 -0.013 0.000 2.202 75 I HA -0.263 3.863 4.170 -0.072 0.000 0.242 75 I C 2.654 178.769 176.117 -0.004 0.000 1.091 75 I CA 1.105 62.413 61.300 0.013 0.000 1.368 75 I CB -0.250 37.739 38.000 -0.018 0.000 1.058 75 I HN 0.268 nan 8.210 nan 0.000 0.410 76 M N 0.060 119.617 119.600 -0.072 0.000 2.099 76 M HA -0.161 4.276 4.480 -0.072 0.000 0.262 76 M C 2.436 178.532 176.300 -0.341 0.000 1.067 76 M CA 1.778 56.991 55.300 -0.144 0.000 1.124 76 M CB -1.228 31.347 32.600 -0.042 0.000 1.353 76 M HN 0.169 nan 8.290 nan 0.000 0.410 77 R N -1.218 119.036 120.500 -0.410 0.000 2.096 77 R HA -0.189 4.108 4.340 -0.072 0.000 0.235 77 R C 2.218 178.360 176.300 -0.262 0.000 1.127 77 R CA 1.441 57.229 56.100 -0.520 0.000 0.968 77 R CB -0.616 29.482 30.300 -0.337 0.000 0.861 77 R HN 0.353 nan 8.270 nan 0.000 0.440 78 Y N 1.615 121.784 120.300 -0.218 0.000 2.114 78 Y HA -0.198 4.315 4.550 -0.062 0.000 0.284 78 Y C 1.902 177.716 175.900 -0.143 0.000 1.143 78 Y CA 1.502 59.513 58.100 -0.149 0.000 1.135 78 Y CB -0.348 38.053 38.460 -0.098 0.000 0.980 78 Y HN -0.077 nan 8.280 nan 0.000 0.499 79 L N -0.100 120.996 121.223 -0.213 0.000 2.046 79 L HA -0.231 4.065 4.340 -0.072 0.000 0.208 79 L C 2.831 179.589 176.870 -0.186 0.000 1.077 79 L CA 1.190 55.903 54.840 -0.212 0.000 0.747 79 L CB -1.107 40.894 42.059 -0.098 0.000 0.896 79 L HN 0.377 nan 8.230 nan 0.000 0.432 80 A N 0.184 122.871 122.820 -0.221 0.000 1.908 80 A HA -0.234 4.043 4.320 -0.072 0.000 0.218 80 A C 2.392 179.860 177.584 -0.194 0.000 1.181 80 A CA 1.733 53.674 52.037 -0.159 0.000 0.627 80 A CB -0.502 18.336 19.000 -0.270 0.000 0.818 80 A HN 0.348 nan 8.150 nan 0.000 0.445 81 R N -0.927 119.398 120.500 -0.292 0.000 2.115 81 R HA -0.035 4.262 4.340 -0.072 0.000 0.226 81 R C 2.286 178.287 176.300 -0.499 0.000 1.100 81 R CA 1.291 57.186 56.100 -0.342 0.000 0.980 81 R CB -0.191 29.947 30.300 -0.270 0.000 0.875 81 R HN 0.554 nan 8.270 nan 0.000 0.445 82 K N -0.065 120.012 120.400 -0.538 0.000 2.097 82 K HA -0.107 4.169 4.320 -0.072 0.000 0.205 82 K C 0.906 177.079 176.600 -0.711 0.000 1.050 82 K CA 1.110 56.995 56.287 -0.670 0.000 0.938 82 K CB 0.222 32.219 32.500 -0.838 0.000 0.718 82 K HN 0.312 nan 8.250 nan 0.000 0.442 83 H N -1.113 117.835 119.070 -0.204 0.000 2.528 83 H HA 0.081 4.593 4.556 -0.073 0.000 0.282 83 H C -0.705 174.671 175.328 0.081 0.000 1.097 83 H CA -0.087 55.942 56.048 -0.032 0.000 1.121 83 H CB 0.267 30.004 29.762 -0.041 0.000 1.590 83 H HN 0.286 nan 8.280 nan 0.000 0.553 84 H N 0.413 119.476 119.070 -0.012 0.000 2.672 84 H HA -0.142 4.362 4.556 -0.087 0.000 0.325 84 H C -0.034 175.330 175.328 0.060 0.000 1.158 84 H CA 0.360 56.417 56.048 0.014 0.000 1.134 84 H CB -1.875 27.893 29.762 0.011 0.000 1.553 84 H HN 0.336 nan 8.280 nan 0.000 0.419 85 L N -0.425 120.871 121.223 0.121 0.000 3.168 85 L HA 0.294 4.591 4.340 -0.072 0.000 0.277 85 L C 0.110 177.101 176.870 0.202 0.000 1.308 85 L CA -0.191 54.740 54.840 0.153 0.000 0.976 85 L CB 0.534 42.675 42.059 0.137 0.000 1.383 85 L HN 0.352 nan 8.230 nan 0.000 0.572 86 C N -0.365 119.035 119.300 0.167 0.000 2.423 86 C HA 0.755 5.172 4.460 -0.072 0.000 0.378 86 C C 1.301 176.385 174.990 0.158 0.000 1.244 86 C CA -0.679 58.464 59.018 0.208 0.000 1.978 86 C CB 1.426 29.241 27.740 0.125 0.000 2.252 86 C HN 0.574 nan 8.230 nan 0.000 0.526 87 G N 0.442 109.333 108.800 0.151 0.000 2.483 87 G HA2 0.320 4.237 3.960 -0.072 0.000 0.248 87 G HA3 0.320 4.237 3.960 -0.072 0.000 0.248 87 G C 0.225 175.184 174.900 0.098 0.000 1.248 87 G CA 0.023 45.190 45.100 0.112 0.000 0.838 87 G HN 0.896 nan 8.290 nan 0.000 0.566 88 E N -0.521 119.730 120.200 0.085 0.000 2.276 88 E HA 0.039 4.346 4.350 -0.072 0.000 0.193 88 E C 1.446 178.082 176.600 0.061 0.000 0.983 88 E CA 0.778 57.222 56.400 0.073 0.000 0.861 88 E CB 0.378 30.119 29.700 0.069 0.000 0.817 88 E HN 0.605 nan 8.360 nan 0.000 0.485 89 T N -1.744 112.846 114.554 0.059 0.000 2.940 89 T HA 0.236 4.542 4.350 -0.072 0.000 0.288 89 T C 0.861 175.591 174.700 0.051 0.000 1.033 89 T CA -0.763 61.366 62.100 0.049 0.000 1.033 89 T CB 2.189 71.081 68.868 0.041 0.000 1.079 89 T HN -0.216 nan 8.240 nan 0.000 0.496 90 E N 0.725 120.951 120.200 0.043 0.000 2.114 90 E HA -0.237 4.070 4.350 -0.072 0.000 0.199 90 E C 1.877 178.506 176.600 0.048 0.000 1.008 90 E CA 2.186 58.612 56.400 0.043 0.000 0.810 90 E CB -0.284 29.437 29.700 0.035 0.000 0.739 90 E HN 0.889 nan 8.360 nan 0.000 0.456 91 E N -0.173 120.052 120.200 0.042 0.000 2.077 91 E HA -0.238 4.068 4.350 -0.072 0.000 0.193 91 E C 1.806 178.440 176.600 0.056 0.000 0.989 91 E CA 1.433 57.858 56.400 0.042 0.000 0.800 91 E CB -0.052 29.663 29.700 0.025 0.000 0.746 91 E HN 0.423 nan 8.360 nan 0.000 0.452 92 E N 0.068 120.303 120.200 0.059 0.000 2.072 92 E HA -0.127 4.179 4.350 -0.072 0.000 0.190 92 E C 2.307 178.960 176.600 0.089 0.000 0.982 92 E CA 0.622 57.066 56.400 0.074 0.000 0.803 92 E CB -0.023 29.722 29.700 0.075 0.000 0.755 92 E HN 0.182 nan 8.360 nan 0.000 0.453 93 R N 0.617 121.169 120.500 0.086 0.000 2.073 93 R HA -0.125 4.172 4.340 -0.072 0.000 0.234 93 R C 2.444 178.799 176.300 0.092 0.000 1.134 93 R CA 1.226 57.382 56.100 0.094 0.000 0.952 93 R CB -0.486 29.863 30.300 0.081 0.000 0.850 93 R HN 0.227 nan 8.270 nan 0.000 0.433 94 I N 0.729 121.349 120.570 0.083 0.000 2.127 94 I HA -0.312 3.815 4.170 -0.072 0.000 0.241 94 I C 2.556 178.744 176.117 0.119 0.000 1.075 94 I CA 1.511 62.863 61.300 0.086 0.000 1.334 94 I CB -0.391 37.654 38.000 0.075 0.000 1.040 94 I HN 0.156 nan 8.210 nan 0.000 0.405 95 R N 0.957 121.555 120.500 0.164 0.000 2.091 95 R HA -0.169 4.128 4.340 -0.072 0.000 0.238 95 R C 2.421 178.851 176.300 0.215 0.000 1.136 95 R CA 1.610 57.887 56.100 0.295 0.000 0.959 95 R CB -0.618 29.852 30.300 0.284 0.000 0.856 95 R HN 0.413 nan 8.270 nan 0.000 0.437 96 A N 1.506 124.398 122.820 0.120 0.000 1.898 96 A HA -0.170 4.107 4.320 -0.072 0.000 0.216 96 A C 1.582 179.180 177.584 0.023 0.000 1.181 96 A CA 1.588 53.631 52.037 0.010 0.000 0.620 96 A CB -0.318 18.657 19.000 -0.043 0.000 0.819 96 A HN 0.135 nan 8.150 nan 0.000 0.442 97 D N 0.278 120.722 120.400 0.072 0.000 2.092 97 D HA -0.152 4.444 4.640 -0.072 0.000 0.193 97 D C 1.886 178.200 176.300 0.023 0.000 0.994 97 D CA 1.397 55.439 54.000 0.069 0.000 0.828 97 D CB -0.361 40.479 40.800 0.067 0.000 0.963 97 D HN 0.512 nan 8.370 nan 0.000 0.450 98 I N 0.308 120.880 120.570 0.003 0.000 2.099 98 I HA -0.251 3.876 4.170 -0.072 0.000 0.239 98 I C 2.467 178.509 176.117 -0.126 0.000 1.066 98 I CA 0.772 62.029 61.300 -0.071 0.000 1.324 98 I CB -0.451 37.482 38.000 -0.112 0.000 1.037 98 I HN -0.087 nan 8.210 nan 0.000 0.401 99 V N 1.135 120.971 119.914 -0.129 0.000 2.332 99 V HA -0.313 3.764 4.120 -0.072 0.000 0.248 99 V C 2.567 178.602 176.094 -0.099 0.000 1.055 99 V CA 2.307 64.508 62.300 -0.165 0.000 1.038 99 V CB -0.833 30.921 31.823 -0.114 0.000 0.651 99 V HN 0.564 nan 8.190 nan 0.000 0.450 100 E N 0.479 120.644 120.200 -0.057 0.000 2.058 100 E HA -0.270 4.036 4.350 -0.072 0.000 0.194 100 E C 1.960 178.568 176.600 0.014 0.000 0.997 100 E CA 1.811 58.214 56.400 0.004 0.000 0.801 100 E CB -0.222 29.536 29.700 0.096 0.000 0.746 100 E HN 0.660 nan 8.360 nan 0.000 0.450 101 N N 0.093 118.791 118.700 -0.003 0.000 2.354 101 N HA -0.136 4.560 4.740 -0.072 0.000 0.179 101 N C 1.895 177.386 175.510 -0.031 0.000 1.021 101 N CA 0.902 53.947 53.050 -0.009 0.000 0.887 101 N CB -0.080 38.398 38.487 -0.015 0.000 0.974 101 N HN 0.220 nan 8.380 nan 0.000 0.437 102 Q N 1.433 121.190 119.800 -0.072 0.000 2.046 102 Q HA -0.020 4.277 4.340 -0.072 0.000 0.200 102 Q C 1.953 177.952 176.000 -0.002 0.000 0.975 102 Q CA 1.216 56.963 55.803 -0.092 0.000 0.836 102 Q CB -0.307 28.297 28.738 -0.224 0.000 0.896 102 Q HN 0.037 nan 8.270 nan 0.000 0.428 103 V N 0.632 120.563 119.914 0.027 0.000 2.392 103 V HA -0.279 3.798 4.120 -0.072 0.000 0.249 103 V C 2.314 178.446 176.094 0.063 0.000 1.059 103 V CA 1.885 64.220 62.300 0.058 0.000 1.051 103 V CB -0.667 31.155 31.823 -0.002 0.000 0.658 103 V HN 0.452 nan 8.190 nan 0.000 0.455 104 M N 0.438 120.064 119.600 0.045 0.000 2.117 104 M HA -0.141 4.296 4.480 -0.072 0.000 0.262 104 M C 1.648 177.984 176.300 0.059 0.000 1.065 104 M CA 1.766 57.096 55.300 0.051 0.000 1.114 104 M CB -0.759 31.862 32.600 0.036 0.000 1.361 104 M HN 0.282 nan 8.290 nan 0.000 0.408 105 D N 0.054 120.482 120.400 0.046 0.000 2.087 105 D HA -0.168 4.428 4.640 -0.072 0.000 0.192 105 D C 1.669 178.026 176.300 0.095 0.000 0.993 105 D CA 1.773 55.802 54.000 0.048 0.000 0.828 105 D CB -0.632 40.177 40.800 0.015 0.000 0.968 105 D HN 0.570 nan 8.370 nan 0.000 0.448 106 N N -0.081 118.692 118.700 0.120 0.000 2.289 106 N HA -0.104 4.593 4.740 -0.072 0.000 0.184 106 N C 1.860 177.552 175.510 0.304 0.000 1.016 106 N CA 0.328 53.511 53.050 0.221 0.000 0.872 106 N CB 0.198 38.795 38.487 0.184 0.000 0.973 106 N HN 0.063 nan 8.380 nan 0.000 0.433 107 R N 0.474 121.099 120.500 0.208 0.000 2.062 107 R HA -0.008 4.289 4.340 -0.072 0.000 0.231 107 R C 1.874 178.258 176.300 0.140 0.000 1.136 107 R CA 1.133 57.336 56.100 0.173 0.000 0.948 107 R CB 0.020 30.396 30.300 0.127 0.000 0.845 107 R HN 0.154 nan 8.270 nan 0.000 0.430 108 M N 0.691 120.355 119.600 0.107 0.000 2.149 108 M HA -0.193 4.244 4.480 -0.072 0.000 0.261 108 M C 2.026 178.365 176.300 0.065 0.000 1.064 108 M CA 1.708 57.050 55.300 0.071 0.000 1.102 108 M CB -0.971 31.659 32.600 0.050 0.000 1.369 108 M HN 0.193 nan 8.290 nan 0.000 0.408 109 Q N -0.218 119.650 119.800 0.113 0.000 2.079 109 Q HA -0.127 4.170 4.340 -0.072 0.000 0.200 109 Q C 2.152 178.158 176.000 0.011 0.000 0.974 109 Q CA 1.126 57.017 55.803 0.146 0.000 0.840 109 Q CB -0.275 28.647 28.738 0.308 0.000 0.898 109 Q HN 0.379 nan 8.270 nan 0.000 0.430 110 L N 0.450 121.666 121.223 -0.012 0.000 2.027 110 L HA -0.124 4.173 4.340 -0.072 0.000 0.206 110 L C 1.968 178.731 176.870 -0.178 0.000 1.074 110 L CA 1.392 56.071 54.840 -0.268 0.000 0.745 110 L CB -0.176 41.693 42.059 -0.318 0.000 0.898 110 L HN 0.213 nan 8.230 nan 0.000 0.433 111 I N -0.883 119.680 120.570 -0.011 0.000 2.194 111 I HA -0.350 3.777 4.170 -0.072 0.000 0.246 111 I C 2.387 178.432 176.117 -0.120 0.000 1.093 111 I CA 1.326 62.587 61.300 -0.066 0.000 1.355 111 I CB -0.464 37.564 38.000 0.046 0.000 1.046 111 I HN 0.344 nan 8.210 nan 0.000 0.413 112 M N 0.073 119.619 119.600 -0.090 0.000 2.099 112 M HA -0.160 4.276 4.480 -0.072 0.000 0.262 112 M C 2.524 178.779 176.300 -0.076 0.000 1.067 112 M CA 1.675 56.935 55.300 -0.066 0.000 1.124 112 M CB -1.189 31.394 32.600 -0.029 0.000 1.353 112 M HN 0.316 nan 8.290 nan 0.000 0.410 113 L N 0.457 121.576 121.223 -0.174 0.000 2.027 113 L HA -0.098 4.198 4.340 -0.072 0.000 0.206 113 L C 2.440 179.304 176.870 -0.009 0.000 1.074 113 L CA 1.863 56.603 54.840 -0.167 0.000 0.745 113 L CB -1.281 40.434 42.059 -0.574 0.000 0.898 113 L HN 0.238 nan 8.230 nan 0.000 0.433 114 C N -0.616 118.590 119.300 -0.156 0.000 2.413 114 C HA -0.194 4.223 4.460 -0.072 0.000 0.276 114 C C 2.193 176.967 174.990 -0.360 0.000 1.236 114 C CA 0.832 59.672 59.018 -0.298 0.000 1.735 114 C CB -1.283 26.103 27.740 -0.590 0.000 2.031 114 C HN 0.638 nan 8.230 nan 0.000 0.474 115 Y N 0.769 120.852 120.300 -0.362 0.000 2.596 115 Y HA 0.234 4.740 4.550 -0.073 0.000 0.316 115 Y C 0.645 176.466 175.900 -0.133 0.000 1.156 115 Y CA -0.069 57.873 58.100 -0.262 0.000 1.300 115 Y CB -0.728 37.575 38.460 -0.261 0.000 1.130 115 Y HN 0.312 nan 8.280 nan 0.000 0.518 116 N N 0.629 119.354 118.700 0.041 0.000 2.438 116 N HA 0.188 4.885 4.740 -0.072 0.000 0.282 116 N C -2.175 173.381 175.510 0.076 0.000 1.037 116 N CA -2.567 50.521 53.050 0.064 0.000 0.942 116 N CB 1.781 40.307 38.487 0.065 0.000 1.136 116 N HN -0.152 nan 8.380 nan 0.000 0.481 117 P HA -0.018 nan 4.420 nan 0.000 0.221 117 P C -0.506 176.838 177.300 0.074 0.000 1.145 117 P CA 1.147 64.279 63.100 0.053 0.000 0.795 117 P CB 0.305 32.029 31.700 0.039 0.000 0.775 118 D N -2.239 118.209 120.400 0.080 0.000 2.755 118 D HA 0.111 4.708 4.640 -0.072 0.000 0.257 118 D C 0.912 177.255 176.300 0.072 0.000 1.291 118 D CA -0.529 53.510 54.000 0.066 0.000 0.836 118 D CB -0.727 40.093 40.800 0.034 0.000 1.059 118 D HN 0.000 nan 8.370 nan 0.000 0.486 119 F N 1.960 121.899 119.950 -0.018 0.000 2.141 119 F HA -0.271 4.213 4.527 -0.072 0.000 0.300 119 F C 1.843 177.640 175.800 -0.005 0.000 1.079 119 F CA 1.730 59.717 58.000 -0.021 0.000 1.264 119 F CB 0.444 39.428 39.000 -0.025 0.000 1.011 119 F HN -0.049 nan 8.300 nan 0.000 0.487 120 E N 0.249 120.340 120.200 -0.181 0.000 2.112 120 E HA -0.148 4.159 4.350 -0.072 0.000 0.190 120 E C 2.210 178.692 176.600 -0.197 0.000 0.979 120 E CA 0.873 57.128 56.400 -0.242 0.000 0.814 120 E CB -0.304 29.372 29.700 -0.040 0.000 0.762 120 E HN 0.494 nan 8.360 nan 0.000 0.460 121 K N 0.495 120.827 120.400 -0.113 0.000 2.097 121 K HA -0.100 4.177 4.320 -0.072 0.000 0.206 121 K C 2.179 178.727 176.600 -0.086 0.000 1.049 121 K CA 0.943 57.187 56.287 -0.071 0.000 0.933 121 K CB 0.157 32.638 32.500 -0.031 0.000 0.717 121 K HN 0.039 nan 8.250 nan 0.000 0.442 122 Q N 0.410 120.131 119.800 -0.132 0.000 2.163 122 Q HA -0.062 4.235 4.340 -0.072 0.000 0.198 122 Q C 1.827 177.763 176.000 -0.106 0.000 0.954 122 Q CA 0.716 56.461 55.803 -0.096 0.000 0.851 122 Q CB 0.018 28.724 28.738 -0.053 0.000 0.928 122 Q HN 0.235 nan 8.270 nan 0.000 0.459 123 K N 0.564 120.784 120.400 -0.301 0.000 2.001 123 K HA -0.219 4.057 4.320 -0.072 0.000 0.223 123 K C -0.772 175.839 176.600 0.018 0.000 1.055 123 K CA 2.103 58.283 56.287 -0.178 0.000 0.965 123 K CB -1.031 31.215 32.500 -0.424 0.000 0.730 123 K HN 0.025 nan 8.250 nan 0.000 0.449 124 P HA -0.253 nan 4.420 nan 0.000 0.222 124 P C 0.841 178.162 177.300 0.034 0.000 1.147 124 P CA 1.851 64.949 63.100 -0.003 0.000 0.958 124 P CB -0.174 31.510 31.700 -0.025 0.000 0.788 125 E N -2.271 117.953 120.200 0.041 0.000 2.274 125 E HA -0.112 4.195 4.350 -0.072 0.000 0.194 125 E C 1.913 178.545 176.600 0.053 0.000 0.996 125 E CA 0.554 56.978 56.400 0.040 0.000 0.840 125 E CB -0.559 29.167 29.700 0.043 0.000 0.772 125 E HN 0.336 nan 8.360 nan 0.000 0.491 126 F N 1.080 121.031 119.950 0.002 0.000 2.270 126 F HA 0.003 4.486 4.527 -0.073 0.000 0.295 126 F C 1.953 177.788 175.800 0.059 0.000 1.087 126 F CA 0.647 58.658 58.000 0.018 0.000 1.365 126 F CB 0.045 39.044 39.000 -0.002 0.000 1.056 126 F HN -0.121 nan 8.300 nan 0.000 0.506 127 L N 0.122 121.438 121.223 0.155 0.000 2.313 127 L HA -0.065 4.232 4.340 -0.072 0.000 0.214 127 L C 1.881 178.759 176.870 0.013 0.000 1.119 127 L CA 0.828 55.746 54.840 0.130 0.000 0.809 127 L CB -0.974 41.199 42.059 0.190 0.000 0.933 127 L HN 0.092 nan 8.230 nan 0.000 0.449 128 K N 0.501 120.890 120.400 -0.018 0.000 2.217 128 K HA -0.083 4.193 4.320 -0.072 0.000 0.202 128 K C 2.123 178.686 176.600 -0.062 0.000 1.051 128 K CA 1.644 57.917 56.287 -0.023 0.000 0.952 128 K CB -0.441 32.048 32.500 -0.018 0.000 0.736 128 K HN 0.394 nan 8.250 nan 0.000 0.453 129 T N -0.263 114.202 114.554 -0.149 0.000 3.043 129 T HA 0.046 4.353 4.350 -0.072 0.000 0.263 129 T C 1.945 176.521 174.700 -0.207 0.000 1.094 129 T CA 0.214 62.190 62.100 -0.208 0.000 1.127 129 T CB -0.329 68.346 68.868 -0.321 0.000 0.905 129 T HN 0.113 nan 8.240 nan 0.000 0.490 130 I N 2.291 122.753 120.570 -0.180 0.000 2.208 130 I HA -0.073 4.054 4.170 -0.072 0.000 0.245 130 I C -0.509 175.587 176.117 -0.034 0.000 1.097 130 I CA 1.176 62.428 61.300 -0.080 0.000 1.363 130 I CB -1.201 36.850 38.000 0.086 0.000 1.051 130 I HN 0.275 nan 8.210 nan 0.000 0.413 131 P HA -0.174 nan 4.420 nan 0.000 0.216 131 P C 1.402 178.729 177.300 0.044 0.000 1.150 131 P CA 1.466 64.636 63.100 0.118 0.000 0.837 131 P CB 0.060 31.842 31.700 0.137 0.000 0.786 132 E N -0.120 120.067 120.200 -0.022 0.000 2.158 132 E HA -0.090 4.217 4.350 -0.072 0.000 0.191 132 E C 1.862 178.387 176.600 -0.124 0.000 0.982 132 E CA 0.971 57.337 56.400 -0.058 0.000 0.823 132 E CB -0.439 29.231 29.700 -0.049 0.000 0.766 132 E HN 0.234 nan 8.360 nan 0.000 0.468 133 K N -0.189 120.122 120.400 -0.149 0.000 2.057 133 K HA -0.082 4.194 4.320 -0.072 0.000 0.206 133 K C 1.912 178.419 176.600 -0.156 0.000 1.050 133 K CA 1.165 57.347 56.287 -0.174 0.000 0.935 133 K CB -0.156 32.219 32.500 -0.210 0.000 0.715 133 K HN 0.155 nan 8.250 nan 0.000 0.439 134 M N 1.579 121.039 119.600 -0.234 0.000 2.117 134 M HA -0.113 4.324 4.480 -0.072 0.000 0.262 134 M C 2.231 178.094 176.300 -0.728 0.000 1.065 134 M CA 1.514 56.554 55.300 -0.432 0.000 1.114 134 M CB -0.871 31.448 32.600 -0.469 0.000 1.361 134 M HN 0.103 nan 8.290 nan 0.000 0.408 135 K N 0.905 120.902 120.400 -0.673 0.000 2.044 135 K HA -0.172 4.105 4.320 -0.072 0.000 0.210 135 K C 1.963 178.427 176.600 -0.226 0.000 1.049 135 K CA 1.458 57.494 56.287 -0.418 0.000 0.927 135 K CB -0.216 32.236 32.500 -0.079 0.000 0.713 135 K HN 0.274 nan 8.250 nan 0.000 0.443 136 L N -0.382 120.715 121.223 -0.211 0.000 2.046 136 L HA -0.203 4.094 4.340 -0.072 0.000 0.208 136 L C 2.362 179.102 176.870 -0.216 0.000 1.077 136 L CA 1.325 56.036 54.840 -0.215 0.000 0.747 136 L CB -0.639 41.250 42.059 -0.283 0.000 0.896 136 L HN 0.205 nan 8.230 nan 0.000 0.432 137 Y N -0.409 119.793 120.300 -0.163 0.000 2.114 137 Y HA -0.267 4.239 4.550 -0.072 0.000 0.284 137 Y C 3.137 179.057 175.900 0.034 0.000 1.143 137 Y CA 1.788 59.876 58.100 -0.021 0.000 1.135 137 Y CB -0.732 37.680 38.460 -0.080 0.000 0.980 137 Y HN 0.105 nan 8.280 nan 0.000 0.499 138 S N 0.014 115.718 115.700 0.007 0.000 2.359 138 S HA -0.277 4.150 4.470 -0.072 0.000 0.223 138 S C 1.874 176.488 174.600 0.024 0.000 1.039 138 S CA 2.094 60.283 58.200 -0.018 0.000 1.042 138 S CB -0.312 62.800 63.200 -0.146 0.000 0.915 138 S HN 0.586 nan 8.310 nan 0.000 0.439 139 E N -0.613 119.602 120.200 0.026 0.000 2.152 139 E HA -0.064 4.243 4.350 -0.072 0.000 0.192 139 E C 1.793 178.422 176.600 0.048 0.000 0.983 139 E CA 0.997 57.417 56.400 0.034 0.000 0.818 139 E CB -0.280 29.439 29.700 0.032 0.000 0.758 139 E HN 0.644 nan 8.360 nan 0.000 0.467 140 F N 1.693 121.600 119.950 -0.072 0.000 2.102 140 F HA -0.205 4.278 4.527 -0.074 0.000 0.298 140 F C 2.080 177.816 175.800 -0.106 0.000 1.105 140 F CA 1.050 59.013 58.000 -0.061 0.000 1.239 140 F CB -0.233 38.749 39.000 -0.029 0.000 0.991 140 F HN -0.001 nan 8.300 nan 0.000 0.474 141 L N 0.437 121.565 121.223 -0.158 0.000 2.046 141 L HA 0.090 4.387 4.340 -0.072 0.000 0.208 141 L C 1.918 178.578 176.870 -0.351 0.000 1.077 141 L CA 1.714 56.258 54.840 -0.492 0.000 0.747 141 L CB -1.360 40.325 42.059 -0.623 0.000 0.896 141 L HN 0.521 nan 8.230 nan 0.000 0.432 142 G N -0.639 108.036 108.800 -0.208 0.000 2.629 142 G HA2 -0.425 3.492 3.960 -0.072 0.000 0.313 142 G HA3 -0.425 3.492 3.960 -0.072 0.000 0.313 142 G C 1.054 175.866 174.900 -0.145 0.000 1.217 142 G CA 0.577 45.591 45.100 -0.144 0.000 0.994 142 G HN 0.284 nan 8.290 nan 0.000 0.549 143 K N 1.398 121.714 120.400 -0.141 0.000 2.353 143 K HA 0.171 4.447 4.320 -0.072 0.000 0.195 143 K C 1.471 177.981 176.600 -0.151 0.000 1.031 143 K CA 0.008 56.221 56.287 -0.122 0.000 1.079 143 K CB 0.344 32.790 32.500 -0.090 0.000 0.857 143 K HN 0.533 nan 8.250 nan 0.000 0.535 144 R N 1.728 122.115 120.500 -0.188 0.000 2.679 144 R HA -0.011 4.286 4.340 -0.072 0.000 0.268 144 R C -1.419 174.731 176.300 -0.250 0.000 1.044 144 R CA -0.813 55.175 56.100 -0.187 0.000 1.105 144 R CB 0.057 30.237 30.300 -0.201 0.000 0.989 144 R HN -0.065 nan 8.270 nan 0.000 0.447 145 P HA -0.063 nan 4.420 nan 0.000 0.224 145 P C -0.624 176.237 177.300 -0.731 0.000 1.157 145 P CA 0.977 63.747 63.100 -0.549 0.000 0.799 145 P CB 0.394 31.756 31.700 -0.562 0.000 0.809 146 W N -2.524 118.787 121.300 0.019 0.000 3.031 146 W HA 0.383 5.010 4.660 -0.056 0.000 0.337 146 W C 0.757 177.232 176.519 -0.073 0.000 1.187 146 W CA -1.002 56.404 57.345 0.102 0.000 1.166 146 W CB 0.485 30.047 29.460 0.171 0.000 1.437 146 W HN -0.340 nan 8.180 nan 0.000 0.551 147 F N 1.238 121.324 119.950 0.228 0.000 2.202 147 F HA -0.215 4.267 4.527 -0.075 0.000 0.301 147 F C 2.148 177.996 175.800 0.080 0.000 1.082 147 F CA 2.275 60.328 58.000 0.088 0.000 1.313 147 F CB -0.576 38.479 39.000 0.092 0.000 1.024 147 F HN 0.483 nan 8.300 nan 0.000 0.495 148 A N -1.339 121.635 122.820 0.256 0.000 2.063 148 A HA 0.569 4.846 4.320 -0.072 0.000 0.211 148 A C 1.589 179.226 177.584 0.088 0.000 1.177 148 A CA 1.089 53.218 52.037 0.153 0.000 0.759 148 A CB -0.442 18.639 19.000 0.135 0.000 0.857 148 A HN 0.439 nan 8.150 nan 0.000 0.468 149 G N -1.054 107.821 108.800 0.125 0.000 2.563 149 G HA2 0.123 4.040 3.960 -0.072 0.000 0.068 149 G HA3 0.123 4.040 3.960 -0.072 0.000 0.068 149 G C -0.735 174.273 174.900 0.180 0.000 1.001 149 G CA 0.419 45.578 45.100 0.098 0.000 1.188 149 G HN -0.079 nan 8.290 nan 0.000 0.512 150 D N 1.445 121.946 120.400 0.169 0.000 2.340 150 D HA 0.202 4.798 4.640 -0.072 0.000 0.220 150 D C 0.589 177.065 176.300 0.294 0.000 1.039 150 D CA 0.837 54.961 54.000 0.206 0.000 0.866 150 D CB 0.354 41.227 40.800 0.123 0.000 0.913 150 D HN 0.566 nan 8.370 nan 0.000 0.523 151 K N -1.314 119.232 120.400 0.244 0.000 2.502 151 K HA 0.489 4.766 4.320 -0.072 0.000 0.257 151 K C -0.671 175.858 176.600 -0.119 0.000 0.938 151 K CA -0.916 55.417 56.287 0.076 0.000 0.819 151 K CB 2.055 34.599 32.500 0.073 0.000 1.333 151 K HN -0.350 nan 8.250 nan 0.000 0.434 152 V N 2.233 121.810 119.914 -0.563 0.000 2.599 152 V HA 0.176 4.253 4.120 -0.072 0.000 0.300 152 V C 0.388 176.404 176.094 -0.129 0.000 1.034 152 V CA 0.532 62.431 62.300 -0.668 0.000 1.115 152 V CB 0.226 31.531 31.823 -0.863 0.000 0.934 152 V HN 1.048 nan 8.190 nan 0.000 0.485 153 T N 1.280 115.854 114.554 0.033 0.000 2.864 153 T HA 0.456 4.762 4.350 -0.072 0.000 0.289 153 T C 0.622 175.455 174.700 0.222 0.000 1.082 153 T CA -0.103 62.072 62.100 0.126 0.000 1.009 153 T CB 1.230 70.156 68.868 0.096 0.000 1.234 153 T HN 0.586 nan 8.240 nan 0.000 0.526 154 Y N 1.014 121.399 120.300 0.143 0.000 2.315 154 Y HA 0.011 4.515 4.550 -0.076 0.000 0.288 154 Y C 2.060 178.120 175.900 0.267 0.000 1.154 154 Y CA 1.300 59.472 58.100 0.120 0.000 1.229 154 Y CB -1.425 37.020 38.460 -0.024 0.000 0.980 154 Y HN 0.398 nan 8.280 nan 0.000 0.540 155 V N -1.871 117.827 119.914 -0.360 0.000 2.809 155 V HA -0.151 3.926 4.120 -0.072 0.000 0.256 155 V C 1.716 177.813 176.094 0.006 0.000 1.080 155 V CA 1.764 63.907 62.300 -0.261 0.000 1.102 155 V CB -0.531 31.081 31.823 -0.352 0.000 0.705 155 V HN 0.327 nan 8.190 nan 0.000 0.475 156 D N 0.797 121.323 120.400 0.209 0.000 2.144 156 D HA -0.110 4.487 4.640 -0.072 0.000 0.199 156 D C 1.924 178.287 176.300 0.105 0.000 0.984 156 D CA 1.586 55.809 54.000 0.371 0.000 0.834 156 D CB -0.203 40.899 40.800 0.503 0.000 0.955 156 D HN 0.570 nan 8.370 nan 0.000 0.465 157 F N 0.918 120.916 119.950 0.081 0.000 2.186 157 F HA -0.059 4.424 4.527 -0.072 0.000 0.299 157 F C 2.471 178.267 175.800 -0.007 0.000 1.090 157 F CA 0.524 58.523 58.000 -0.002 0.000 1.307 157 F CB -0.652 38.404 39.000 0.094 0.000 1.019 157 F HN -0.086 nan 8.300 nan 0.000 0.489 158 L N -0.601 120.726 121.223 0.175 0.000 2.044 158 L HA -0.112 4.185 4.340 -0.072 0.000 0.205 158 L C 2.721 179.556 176.870 -0.058 0.000 1.075 158 L CA 1.143 56.021 54.840 0.063 0.000 0.747 158 L CB -1.047 41.034 42.059 0.037 0.000 0.903 158 L HN 0.115 nan 8.230 nan 0.000 0.435 159 A N -0.714 122.001 122.820 -0.175 0.000 1.930 159 A HA -0.273 4.004 4.320 -0.072 0.000 0.217 159 A C 2.213 179.688 177.584 -0.181 0.000 1.175 159 A CA 1.418 53.217 52.037 -0.397 0.000 0.627 159 A CB -0.884 17.509 19.000 -1.012 0.000 0.815 159 A HN 0.488 nan 8.150 nan 0.000 0.443 160 Y N 1.192 121.436 120.300 -0.094 0.000 2.128 160 Y HA -0.269 4.241 4.550 -0.066 0.000 0.284 160 Y C 2.031 177.873 175.900 -0.096 0.000 1.154 160 Y CA 2.196 60.213 58.100 -0.138 0.000 1.149 160 Y CB -0.467 37.399 38.460 -0.990 0.000 0.976 160 Y HN 0.448 nan 8.280 nan 0.000 0.505 161 D N 0.129 120.456 120.400 -0.122 0.000 2.088 161 D HA -0.237 4.360 4.640 -0.072 0.000 0.191 161 D C 2.096 178.328 176.300 -0.114 0.000 0.992 161 D CA 1.906 55.884 54.000 -0.037 0.000 0.831 161 D CB -0.544 40.346 40.800 0.150 0.000 0.973 161 D HN 0.351 nan 8.370 nan 0.000 0.447 162 I N 0.225 120.744 120.570 -0.084 0.000 2.226 162 I HA -0.164 3.963 4.170 -0.072 0.000 0.245 162 I C 2.186 178.298 176.117 -0.008 0.000 1.100 162 I CA 1.098 62.394 61.300 -0.007 0.000 1.374 162 I CB -0.567 37.411 38.000 -0.037 0.000 1.057 162 I HN 0.185 nan 8.210 nan 0.000 0.413 163 L N -0.266 120.841 121.223 -0.193 0.000 2.056 163 L HA -0.202 4.095 4.340 -0.072 0.000 0.207 163 L C 2.238 179.085 176.870 -0.038 0.000 1.078 163 L CA 1.728 56.475 54.840 -0.155 0.000 0.749 163 L CB -0.802 41.148 42.059 -0.182 0.000 0.901 163 L HN 0.232 nan 8.230 nan 0.000 0.433 164 D N -0.243 120.031 120.400 -0.210 0.000 2.123 164 D HA -0.227 4.369 4.640 -0.072 0.000 0.196 164 D C 2.249 178.595 176.300 0.076 0.000 0.992 164 D CA 1.410 55.325 54.000 -0.142 0.000 0.833 164 D CB 0.103 40.623 40.800 -0.467 0.000 0.954 164 D HN 0.306 nan 8.370 nan 0.000 0.455 165 Q N -1.314 118.529 119.800 0.072 0.000 2.079 165 Q HA -0.167 4.129 4.340 -0.072 0.000 0.200 165 Q C 2.053 178.168 176.000 0.192 0.000 0.974 165 Q CA 1.054 56.940 55.803 0.138 0.000 0.840 165 Q CB -0.236 28.545 28.738 0.073 0.000 0.898 165 Q HN 0.488 nan 8.270 nan 0.000 0.430 166 Y N -0.168 120.204 120.300 0.119 0.000 2.242 166 Y HA -0.220 4.286 4.550 -0.073 0.000 0.291 166 Y C 2.282 178.336 175.900 0.257 0.000 1.137 166 Y CA 1.482 59.668 58.100 0.143 0.000 1.181 166 Y CB -0.258 38.239 38.460 0.062 0.000 0.989 166 Y HN 0.316 nan 8.280 nan 0.000 0.527 167 H N -0.518 118.704 119.070 0.253 0.000 2.423 167 H HA -0.128 4.385 4.556 -0.073 0.000 0.297 167 H C 2.039 177.490 175.328 0.206 0.000 1.075 167 H CA 1.352 57.520 56.048 0.200 0.000 1.342 167 H CB -0.010 29.834 29.762 0.136 0.000 1.395 167 H HN 0.321 nan 8.280 nan 0.000 0.530 168 I N -0.145 120.541 120.570 0.193 0.000 2.252 168 I HA -0.262 3.865 4.170 -0.072 0.000 0.245 168 I C 2.179 178.465 176.117 0.282 0.000 1.102 168 I CA 0.865 62.287 61.300 0.203 0.000 1.385 168 I CB -0.278 37.917 38.000 0.325 0.000 1.064 168 I HN 0.181 nan 8.210 nan 0.000 0.414 169 F N 0.919 120.925 119.950 0.092 0.000 2.325 169 F HA -0.039 4.444 4.527 -0.072 0.000 0.299 169 F C 1.048 176.798 175.800 -0.083 0.000 1.090 169 F CA 1.077 58.955 58.000 -0.203 0.000 1.392 169 F CB 0.404 39.073 39.000 -0.551 0.000 1.053 169 F HN -0.073 nan 8.300 nan 0.000 0.521 170 E N -0.312 120.005 120.200 0.195 0.000 2.874 170 E HA 0.194 4.501 4.350 -0.072 0.000 0.320 170 E C -2.036 174.656 176.600 0.152 0.000 1.141 170 E CA -2.036 54.457 56.400 0.155 0.000 0.774 170 E CB 0.782 30.667 29.700 0.309 0.000 1.542 170 E HN -0.037 nan 8.360 nan 0.000 0.380 171 P HA -0.193 nan 4.420 nan 0.000 0.218 171 P C 0.915 178.329 177.300 0.190 0.000 1.150 171 P CA 1.164 64.232 63.100 -0.053 0.000 0.841 171 P CB 0.510 32.166 31.700 -0.075 0.000 0.784 172 K N -0.982 119.522 120.400 0.174 0.000 2.367 172 K HA 0.065 4.342 4.320 -0.072 0.000 0.194 172 K C 1.948 178.665 176.600 0.195 0.000 1.027 172 K CA 0.425 56.815 56.287 0.171 0.000 1.075 172 K CB -1.336 31.224 32.500 0.100 0.000 0.845 172 K HN 0.312 nan 8.250 nan 0.000 0.529 173 C N -0.087 119.366 119.300 0.255 0.000 2.400 173 C HA -0.033 4.384 4.460 -0.072 0.000 0.291 173 C C 1.647 176.822 174.990 0.308 0.000 1.372 173 C CA 0.297 59.476 59.018 0.268 0.000 1.800 173 C CB -1.036 26.884 27.740 0.300 0.000 1.869 173 C HN 0.183 nan 8.230 nan 0.000 0.533 174 L N 0.368 121.750 121.223 0.265 0.000 2.766 174 L HA 0.288 4.584 4.340 -0.072 0.000 0.242 174 L C 1.717 178.667 176.870 0.133 0.000 1.136 174 L CA 0.792 55.788 54.840 0.259 0.000 0.933 174 L CB -0.334 41.767 42.059 0.070 0.000 1.241 174 L HN 0.171 nan 8.230 nan 0.000 0.522 175 D N 0.453 120.893 120.400 0.066 0.000 2.144 175 D HA -0.120 4.476 4.640 -0.072 0.000 0.199 175 D C 2.030 178.252 176.300 -0.130 0.000 0.984 175 D CA 1.406 55.401 54.000 -0.009 0.000 0.834 175 D CB 0.249 41.057 40.800 0.012 0.000 0.955 175 D HN 0.318 nan 8.370 nan 0.000 0.465 176 A N -0.173 122.458 122.820 -0.316 0.000 2.209 176 A HA -0.033 4.244 4.320 -0.072 0.000 0.212 176 A C 0.236 177.180 177.584 -1.067 0.000 1.158 176 A CA 0.373 51.993 52.037 -0.695 0.000 0.742 176 A CB -0.370 18.070 19.000 -0.934 0.000 0.790 176 A HN 0.088 nan 8.150 nan 0.000 0.472 177 F N -0.591 119.369 119.950 0.016 0.000 2.550 177 F HA 0.327 4.811 4.527 -0.072 0.000 0.348 177 F C -1.828 173.978 175.800 0.010 0.000 1.219 177 F CA -2.495 55.513 58.000 0.014 0.000 1.203 177 F CB 1.182 40.196 39.000 0.024 0.000 1.436 177 F HN -0.024 nan 8.300 nan 0.000 0.541 178 P HA -0.217 nan 4.420 nan 0.000 0.216 178 P C 1.415 178.760 177.300 0.075 0.000 1.150 178 P CA 1.552 64.684 63.100 0.054 0.000 0.837 178 P CB 0.205 31.915 31.700 0.015 0.000 0.786 179 N N 0.445 119.199 118.700 0.089 0.000 2.309 179 N HA -0.123 4.574 4.740 -0.072 0.000 0.182 179 N C 1.738 177.304 175.510 0.093 0.000 1.018 179 N CA 1.090 54.173 53.050 0.056 0.000 0.876 179 N CB -1.257 37.239 38.487 0.015 0.000 0.972 179 N HN 0.228 nan 8.380 nan 0.000 0.434 180 L N 0.454 121.763 121.223 0.144 0.000 2.034 180 L HA -0.002 4.295 4.340 -0.072 0.000 0.203 180 L C 2.506 179.493 176.870 0.195 0.000 1.074 180 L CA 1.071 56.020 54.840 0.181 0.000 0.748 180 L CB -0.419 41.730 42.059 0.151 0.000 0.905 180 L HN 0.098 nan 8.230 nan 0.000 0.439 181 K N 0.064 120.536 120.400 0.119 0.000 2.113 181 K HA -0.222 4.054 4.320 -0.072 0.000 0.208 181 K C 1.624 178.276 176.600 0.086 0.000 1.047 181 K CA 1.701 58.028 56.287 0.067 0.000 0.928 181 K CB -0.288 32.230 32.500 0.030 0.000 0.716 181 K HN 0.266 nan 8.250 nan 0.000 0.446 182 D N 0.190 120.641 120.400 0.084 0.000 2.178 182 D HA -0.130 4.467 4.640 -0.072 0.000 0.202 182 D C 1.529 177.868 176.300 0.065 0.000 0.974 182 D CA 0.692 54.723 54.000 0.050 0.000 0.841 182 D CB -0.138 40.673 40.800 0.018 0.000 0.953 182 D HN 0.118 nan 8.370 nan 0.000 0.478 183 F N 1.138 121.084 119.950 -0.007 0.000 2.128 183 F HA -0.032 4.452 4.527 -0.073 0.000 0.295 183 F C 1.914 177.818 175.800 0.173 0.000 1.100 183 F CA 0.964 58.975 58.000 0.018 0.000 1.260 183 F CB -0.323 38.715 39.000 0.064 0.000 1.009 183 F HN -0.135 nan 8.300 nan 0.000 0.476 184 L N 0.102 121.395 121.223 0.116 0.000 2.191 184 L HA -0.151 4.146 4.340 -0.072 0.000 0.212 184 L C 2.566 179.508 176.870 0.121 0.000 1.103 184 L CA 1.095 56.020 54.840 0.142 0.000 0.769 184 L CB -1.186 40.983 42.059 0.182 0.000 0.908 184 L HN 0.306 nan 8.230 nan 0.000 0.438 185 A N -0.273 122.578 122.820 0.051 0.000 2.044 185 A HA -0.053 4.224 4.320 -0.072 0.000 0.213 185 A C 2.392 179.971 177.584 -0.008 0.000 1.169 185 A CA 0.401 52.462 52.037 0.039 0.000 0.724 185 A CB -0.222 18.799 19.000 0.035 0.000 0.840 185 A HN 0.252 nan 8.150 nan 0.000 0.463 186 R N -1.393 119.070 120.500 -0.062 0.000 2.075 186 R HA -0.085 4.211 4.340 -0.072 0.000 0.232 186 R C 1.821 178.125 176.300 0.006 0.000 1.126 186 R CA 1.760 57.811 56.100 -0.082 0.000 0.963 186 R CB -0.427 29.714 30.300 -0.265 0.000 0.858 186 R HN 0.464 nan 8.270 nan 0.000 0.435 187 F N 1.459 121.284 119.950 -0.207 0.000 2.084 187 F HA -0.118 4.369 4.527 -0.067 0.000 0.296 187 F C 1.874 177.497 175.800 -0.294 0.000 1.111 187 F CA 1.769 59.599 58.000 -0.283 0.000 1.224 187 F CB -0.009 38.623 39.000 -0.615 0.000 0.991 187 F HN 0.065 nan 8.300 nan 0.000 0.471 188 E N -0.566 119.611 120.200 -0.039 0.000 2.333 188 E HA -0.118 4.189 4.350 -0.072 0.000 0.198 188 E C 2.066 178.600 176.600 -0.109 0.000 1.007 188 E CA 0.701 57.057 56.400 -0.073 0.000 0.845 188 E CB -0.401 29.340 29.700 0.067 0.000 0.766 188 E HN 0.537 nan 8.360 nan 0.000 0.507 189 G N 0.225 108.969 108.800 -0.095 0.000 3.042 189 G HA2 0.086 4.003 3.960 -0.072 0.000 0.212 189 G HA3 0.086 4.003 3.960 -0.072 0.000 0.212 189 G C 0.504 175.360 174.900 -0.073 0.000 1.166 189 G CA -0.337 44.726 45.100 -0.062 0.000 0.767 189 G HN 0.008 nan 8.290 nan 0.000 0.546 190 L N 0.576 121.706 121.223 -0.155 0.000 2.483 190 L HA 0.096 4.393 4.340 -0.072 0.000 0.276 190 L C 1.982 178.805 176.870 -0.078 0.000 1.213 190 L CA -0.468 54.305 54.840 -0.112 0.000 0.843 190 L CB 0.745 42.649 42.059 -0.259 0.000 1.107 190 L HN -0.002 nan 8.230 nan 0.000 0.487 191 K N 2.246 122.623 120.400 -0.037 0.000 2.002 191 K HA -0.135 4.142 4.320 -0.072 0.000 0.209 191 K C 1.652 178.230 176.600 -0.038 0.000 1.048 191 K CA 1.572 57.834 56.287 -0.041 0.000 0.930 191 K CB 0.142 32.614 32.500 -0.046 0.000 0.714 191 K HN 0.508 nan 8.250 nan 0.000 0.438 192 K N 0.614 120.989 120.400 -0.041 0.000 2.288 192 K HA -0.048 4.229 4.320 -0.072 0.000 0.201 192 K C 2.032 178.653 176.600 0.036 0.000 1.048 192 K CA 0.486 56.765 56.287 -0.015 0.000 0.956 192 K CB 0.027 32.498 32.500 -0.048 0.000 0.746 192 K HN 0.199 nan 8.250 nan 0.000 0.461 193 I N 1.212 121.781 120.570 -0.001 0.000 2.286 193 I HA -0.195 3.931 4.170 -0.072 0.000 0.245 193 I C 2.684 178.794 176.117 -0.011 0.000 1.104 193 I CA 1.319 62.613 61.300 -0.011 0.000 1.397 193 I CB -1.526 36.327 38.000 -0.244 0.000 1.072 193 I HN 0.133 nan 8.210 nan 0.000 0.417 194 S N 1.781 117.450 115.700 -0.053 0.000 2.382 194 S HA -0.110 4.317 4.470 -0.072 0.000 0.228 194 S C 2.281 176.847 174.600 -0.058 0.000 1.027 194 S CA 1.192 59.352 58.200 -0.065 0.000 0.991 194 S CB -0.435 62.731 63.200 -0.055 0.000 0.823 194 S HN 0.374 nan 8.310 nan 0.000 0.469 195 A N 0.723 123.534 122.820 -0.015 0.000 1.877 195 A HA -0.008 4.269 4.320 -0.072 0.000 0.216 195 A C 2.133 179.744 177.584 0.045 0.000 1.186 195 A CA 1.573 53.615 52.037 0.009 0.000 0.620 195 A CB -1.394 17.619 19.000 0.023 0.000 0.822 195 A HN 0.736 nan 8.150 nan 0.000 0.443 196 Y N 0.348 120.620 120.300 -0.046 0.000 2.181 196 Y HA -0.172 4.343 4.550 -0.058 0.000 0.288 196 Y C 2.222 178.066 175.900 -0.093 0.000 1.146 196 Y CA 1.955 60.052 58.100 -0.005 0.000 1.164 196 Y CB -0.455 38.036 38.460 0.052 0.000 0.982 196 Y HN 0.285 nan 8.280 nan 0.000 0.515 197 M N 0.026 119.372 119.600 -0.423 0.000 2.267 197 M HA -0.214 4.223 4.480 -0.072 0.000 0.263 197 M C 1.248 177.225 176.300 -0.538 0.000 1.063 197 M CA 1.783 56.517 55.300 -0.942 0.000 1.090 197 M CB -0.206 31.974 32.600 -0.699 0.000 1.392 197 M HN 0.129 nan 8.290 nan 0.000 0.422 198 K N -0.008 120.243 120.400 -0.247 0.000 2.410 198 K HA 0.095 4.372 4.320 -0.072 0.000 0.200 198 K C 0.628 177.189 176.600 -0.064 0.000 1.023 198 K CA -0.173 56.042 56.287 -0.119 0.000 1.149 198 K CB 0.159 32.617 32.500 -0.070 0.000 0.859 198 K HN 0.253 nan 8.250 nan 0.000 0.514 199 S N -0.678 114.977 115.700 -0.075 0.000 2.745 199 S HA 0.171 4.597 4.470 -0.072 0.000 0.292 199 S C 1.255 175.868 174.600 0.022 0.000 1.133 199 S CA -0.552 57.645 58.200 -0.005 0.000 0.998 199 S CB 1.601 64.827 63.200 0.044 0.000 1.087 199 S HN 0.108 nan 8.310 nan 0.000 0.551 200 S N 0.600 116.326 115.700 0.043 0.000 2.428 200 S HA -0.010 4.417 4.470 -0.072 0.000 0.230 200 S C 1.637 176.279 174.600 0.069 0.000 1.014 200 S CA 0.212 58.440 58.200 0.047 0.000 0.957 200 S CB -0.500 62.722 63.200 0.038 0.000 0.784 200 S HN 0.746 nan 8.310 nan 0.000 0.499 201 R N -0.171 120.397 120.500 0.113 0.000 2.189 201 R HA 0.123 4.420 4.340 -0.072 0.000 0.218 201 R C 0.183 176.582 176.300 0.164 0.000 1.074 201 R CA 0.324 56.546 56.100 0.203 0.000 0.991 201 R CB -0.302 30.231 30.300 0.389 0.000 0.883 201 R HN 0.461 nan 8.270 nan 0.000 0.457 202 Y N 1.724 121.888 120.300 -0.226 0.000 2.620 202 Y HA 0.060 4.565 4.550 -0.075 0.000 0.330 202 Y C -0.195 175.662 175.900 -0.071 0.000 1.186 202 Y CA 0.124 57.998 58.100 -0.378 0.000 1.467 202 Y CB 0.374 38.493 38.460 -0.568 0.000 1.262 202 Y HN -0.037 nan 8.280 nan 0.000 0.550 203 L N 7.095 128.034 121.223 -0.473 0.000 2.492 203 L HA 0.227 4.524 4.340 -0.072 0.000 0.258 203 L C 0.309 176.853 176.870 -0.543 0.000 1.028 203 L CA 0.073 54.694 54.840 -0.364 0.000 0.900 203 L CB 0.876 42.885 42.059 -0.084 0.000 1.191 203 L HN 0.871 nan 8.230 nan 0.000 0.459 204 S N 0.644 115.932 115.700 -0.687 0.000 2.470 204 S HA 0.127 4.554 4.470 -0.072 0.000 0.222 204 S C 0.673 175.053 174.600 -0.367 0.000 1.024 204 S CA 0.577 58.436 58.200 -0.568 0.000 0.931 204 S CB 0.142 63.125 63.200 -0.361 0.000 0.791 204 S HN 0.668 nan 8.310 nan 0.000 0.513 205 T N -0.424 113.962 114.554 -0.281 0.000 2.868 205 T HA 0.664 4.971 4.350 -0.072 0.000 0.306 205 T C -3.463 171.117 174.700 -0.200 0.000 1.224 205 T CA -1.818 60.128 62.100 -0.257 0.000 1.012 205 T CB 1.499 70.230 68.868 -0.229 0.000 1.221 205 T HN -0.012 nan 8.240 nan 0.000 0.499 206 P HA 0.394 nan 4.420 nan 0.000 0.272 206 P C 0.580 177.687 177.300 -0.322 0.000 1.240 206 P CA -0.593 62.347 63.100 -0.268 0.000 0.791 206 P CB 0.972 32.545 31.700 -0.212 0.000 0.978 207 I N -0.913 119.364 120.570 -0.488 0.000 2.385 207 I HA -0.035 4.092 4.170 -0.072 0.000 0.244 207 I C 0.869 176.552 176.117 -0.724 0.000 1.089 207 I CA 1.082 61.970 61.300 -0.687 0.000 1.410 207 I CB -0.215 37.214 38.000 -0.951 0.000 1.117 207 I HN 0.143 nan 8.210 nan 0.000 0.429 208 F N 0.362 120.224 119.950 -0.147 0.000 2.525 208 F HA 0.342 4.827 4.527 -0.070 0.000 0.346 208 F C 1.101 176.804 175.800 -0.161 0.000 1.072 208 F CA -1.300 56.651 58.000 -0.082 0.000 1.033 208 F CB 0.501 39.410 39.000 -0.152 0.000 1.324 208 F HN -0.138 nan 8.300 nan 0.000 0.491 209 S N 0.098 115.856 115.700 0.097 0.000 2.617 209 S HA 0.153 4.580 4.470 -0.072 0.000 0.255 209 S C 0.536 175.005 174.600 -0.219 0.000 1.318 209 S CA -0.543 57.573 58.200 -0.140 0.000 0.978 209 S CB 0.488 63.565 63.200 -0.205 0.000 0.961 209 S HN 0.558 nan 8.310 nan 0.000 0.582 210 K N 0.120 120.371 120.400 -0.248 0.000 2.555 210 K HA 0.237 4.514 4.320 -0.072 0.000 0.193 210 K C 1.378 177.779 176.600 -0.331 0.000 1.032 210 K CA 0.345 56.524 56.287 -0.180 0.000 1.004 210 K CB -0.546 31.982 32.500 0.046 0.000 0.804 210 K HN 0.433 nan 8.250 nan 0.000 0.496 211 L N 0.713 121.602 121.223 -0.556 0.000 2.109 211 L HA -0.034 4.263 4.340 -0.072 0.000 0.207 211 L C 1.217 177.730 176.870 -0.594 0.000 1.086 211 L CA 0.513 55.009 54.840 -0.572 0.000 0.760 211 L CB -0.441 41.372 42.059 -0.410 0.000 0.910 211 L HN 0.211 nan 8.230 nan 0.000 0.437 212 A N -0.566 121.738 122.820 -0.861 0.000 2.377 212 A HA -0.030 4.247 4.320 -0.072 0.000 0.274 212 A C 0.845 178.101 177.584 -0.547 0.000 1.178 212 A CA 0.531 51.973 52.037 -0.992 0.000 0.836 212 A CB 0.100 18.669 19.000 -0.719 0.000 1.111 212 A HN 0.403 nan 8.150 nan 0.000 0.517 213 Q N -2.547 116.935 119.800 -0.530 0.000 2.157 213 Q HA 0.142 4.439 4.340 -0.072 0.000 0.235 213 Q C -0.816 174.920 176.000 -0.440 0.000 0.803 213 Q CA 0.180 55.721 55.803 -0.436 0.000 0.967 213 Q CB 0.873 29.319 28.738 -0.488 0.000 1.150 213 Q HN 0.716 nan 8.270 nan 0.000 0.482 214 W N 1.076 122.016 121.300 -0.599 0.000 3.097 214 W HA 0.424 5.040 4.660 -0.073 0.000 0.335 214 W C -0.053 176.446 176.519 -0.034 0.000 1.114 214 W CA -0.398 56.726 57.345 -0.369 0.000 1.231 214 W CB 1.449 30.620 29.460 -0.482 0.000 1.388 214 W HN -0.030 nan 8.180 nan 0.000 0.485 215 S N 3.563 118.561 115.700 -1.169 0.000 3.550 215 S HA -0.314 4.113 4.470 -0.072 0.000 0.372 215 S C 0.665 174.978 174.600 -0.478 0.000 0.966 215 S CA 1.749 59.308 58.200 -1.068 0.000 1.229 215 S CB -1.608 60.521 63.200 -1.784 0.000 0.917 215 S HN 0.786 nan 8.310 nan 0.000 0.496 216 N N -0.070 118.432 118.700 -0.329 0.000 2.254 216 N HA 0.119 4.815 4.740 -0.072 0.000 0.190 216 N C 0.227 175.631 175.510 -0.176 0.000 1.107 216 N CA -0.168 52.752 53.050 -0.217 0.000 0.869 216 N CB 0.194 38.541 38.487 -0.232 0.000 0.983 216 N HN 0.767 nan 8.380 nan 0.000 0.487 217 K N 0.000 120.288 120.400 -0.187 0.000 2.780 217 K HA 0.000 4.277 4.320 -0.072 0.000 0.191 217 K CA 0.000 56.208 56.287 -0.132 0.000 0.838 217 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543