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 1d5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYASLGERVT ITcKASQDIN SYLNWFQQKP GKSPKTLIYR DATA SEQUENCE TNRLVDGVPS RFSGSGSGQD YSLTISSLEY EDMGIYYcLQ YDEFPYTFGS DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.041 0.000 2.045 1 D CA 0.000 54.026 54.000 0.044 0.000 0.868 1 D CB 0.000 40.825 40.800 0.042 0.000 0.688 2 I N 2.203 122.794 120.570 0.034 0.000 2.906 2 I HA -0.054 4.116 4.170 0.001 0.000 0.301 2 I C 0.446 176.584 176.117 0.035 0.000 1.221 2 I CA 0.817 62.133 61.300 0.026 0.000 1.435 2 I CB 0.242 38.246 38.000 0.007 0.000 1.345 2 I HN 0.178 nan 8.210 nan 0.000 0.558 3 K N 8.194 128.616 120.400 0.037 0.000 2.262 3 K HA 0.327 4.647 4.320 0.001 0.000 0.282 3 K C -0.818 175.809 176.600 0.044 0.000 1.066 3 K CA -0.689 55.626 56.287 0.048 0.000 0.901 3 K CB 0.672 33.201 32.500 0.049 0.000 1.089 3 K HN 0.458 nan 8.250 nan 0.000 0.476 4 M N 3.894 123.525 119.600 0.052 0.000 2.055 4 M HA 0.167 4.648 4.480 0.001 0.000 0.347 4 M C -0.591 175.751 176.300 0.070 0.000 1.123 4 M CA -0.287 55.037 55.300 0.041 0.000 1.035 4 M CB 0.922 33.532 32.600 0.017 0.000 1.484 4 M HN 0.496 nan 8.290 nan 0.000 0.428 5 T N 3.748 118.345 114.554 0.070 0.000 2.837 5 T HA 0.505 4.855 4.350 0.001 0.000 0.285 5 T C 0.006 174.767 174.700 0.102 0.000 0.984 5 T CA -0.494 61.657 62.100 0.084 0.000 1.049 5 T CB 1.451 70.364 68.868 0.075 0.000 0.947 5 T HN 0.496 nan 8.240 nan 0.000 0.472 6 Q N 1.376 121.241 119.800 0.108 0.000 2.323 6 Q HA 0.687 5.027 4.340 0.001 0.000 0.271 6 Q C -1.047 175.012 176.000 0.097 0.000 1.048 6 Q CA -0.662 55.219 55.803 0.130 0.000 0.792 6 Q CB 2.348 31.173 28.738 0.145 0.000 1.280 6 Q HN 0.637 nan 8.270 nan 0.000 0.441 7 S N 1.752 117.508 115.700 0.093 0.000 2.543 7 S HA 0.549 5.020 4.470 0.001 0.000 0.274 7 S C -2.647 171.983 174.600 0.051 0.000 1.149 7 S CA -0.930 57.309 58.200 0.064 0.000 0.866 7 S CB 1.301 64.537 63.200 0.059 0.000 1.111 7 S HN 0.480 nan 8.310 nan 0.000 0.457 8 P HA 0.312 nan 4.420 nan 0.000 0.275 8 P C 0.152 177.468 177.300 0.025 0.000 1.270 8 P CA -0.299 62.821 63.100 0.033 0.000 0.791 8 P CB 0.424 32.144 31.700 0.032 0.000 1.089 9 S N -1.489 114.226 115.700 0.026 0.000 2.458 9 S HA 0.066 4.537 4.470 0.001 0.000 0.223 9 S C 0.863 175.453 174.600 -0.017 0.000 1.019 9 S CA 0.330 58.538 58.200 0.015 0.000 0.937 9 S CB -0.029 63.189 63.200 0.029 0.000 0.788 9 S HN 0.437 nan 8.310 nan 0.000 0.511 10 S N 1.415 117.100 115.700 -0.025 0.000 2.503 10 S HA 0.747 5.218 4.470 0.001 0.000 0.301 10 S C -0.758 173.716 174.600 -0.210 0.000 1.087 10 S CA -0.560 57.564 58.200 -0.127 0.000 1.042 10 S CB 1.811 65.007 63.200 -0.006 0.000 1.043 10 S HN 0.276 nan 8.310 nan 0.000 0.489 11 M N 3.391 122.715 119.600 -0.460 0.000 2.277 11 M HA 0.533 5.013 4.480 0.001 0.000 0.282 11 M C -2.481 173.497 176.300 -0.536 0.000 1.074 11 M CA -0.273 54.826 55.300 -0.336 0.000 0.954 11 M CB 1.030 33.522 32.600 -0.179 0.000 1.672 11 M HN 0.605 nan 8.290 nan 0.000 0.471 12 Y N 2.634 122.955 120.300 0.035 0.000 2.485 12 Y HA 0.966 5.516 4.550 0.001 0.000 0.345 12 Y C -0.051 175.864 175.900 0.024 0.000 0.998 12 Y CA -0.775 57.355 58.100 0.050 0.000 1.059 12 Y CB 1.992 40.500 38.460 0.080 0.000 1.234 12 Y HN 0.910 nan 8.280 nan 0.000 0.461 13 A N 0.703 123.620 122.820 0.160 0.000 2.609 13 A HA 0.810 5.130 4.320 0.001 0.000 0.291 13 A C -1.086 176.540 177.584 0.070 0.000 1.096 13 A CA -0.850 51.233 52.037 0.078 0.000 0.684 13 A CB 1.009 20.012 19.000 0.006 0.000 1.282 13 A HN 0.706 nan 8.150 nan 0.000 0.412 14 S N 0.587 116.307 115.700 0.034 0.000 2.654 14 S HA 0.658 5.128 4.470 0.001 0.000 0.283 14 S C -0.223 174.377 174.600 -0.000 0.000 1.180 14 S CA -0.810 57.399 58.200 0.015 0.000 1.021 14 S CB 0.730 63.932 63.200 0.003 0.000 1.018 14 S HN 0.613 nan 8.310 nan 0.000 0.532 15 L N 2.466 123.687 121.223 -0.004 0.000 2.654 15 L HA 0.310 4.651 4.340 0.001 0.000 0.271 15 L C 1.554 178.417 176.870 -0.012 0.000 1.169 15 L CA 1.747 56.588 54.840 0.001 0.000 0.947 15 L CB -0.939 41.126 42.059 0.009 0.000 1.232 15 L HN 1.263 nan 8.230 nan 0.000 0.486 16 G N 2.575 111.362 108.800 -0.022 0.000 2.541 16 G HA2 -0.163 3.798 3.960 0.001 0.000 0.201 16 G HA3 -0.163 3.798 3.960 0.001 0.000 0.201 16 G C 0.433 175.308 174.900 -0.041 0.000 1.026 16 G CA -0.449 44.633 45.100 -0.030 0.000 0.687 16 G HN 0.490 nan 8.290 nan 0.000 0.492 17 E N 0.816 120.994 120.200 -0.037 0.000 2.438 17 E HA 0.234 4.584 4.350 0.001 0.000 0.261 17 E C 0.341 176.900 176.600 -0.068 0.000 1.103 17 E CA -0.052 56.323 56.400 -0.042 0.000 0.959 17 E CB 0.610 30.294 29.700 -0.027 0.000 0.958 17 E HN 0.347 nan 8.360 nan 0.000 0.447 18 R N 2.011 122.467 120.500 -0.074 0.000 2.215 18 R HA 0.254 4.595 4.340 0.001 0.000 0.336 18 R C -0.880 175.354 176.300 -0.111 0.000 0.996 18 R CA -0.301 55.737 56.100 -0.103 0.000 0.847 18 R CB 0.879 31.125 30.300 -0.092 0.000 1.127 18 R HN 0.249 nan 8.270 nan 0.000 0.465 19 V N 3.379 123.204 119.914 -0.149 0.000 2.834 19 V HA 0.602 4.723 4.120 0.001 0.000 0.313 19 V C -0.737 175.239 176.094 -0.196 0.000 1.060 19 V CA -0.099 62.108 62.300 -0.154 0.000 0.989 19 V CB 2.121 33.845 31.823 -0.165 0.000 1.041 19 V HN 0.879 nan 8.190 nan 0.000 0.459 20 T N 5.962 120.407 114.554 -0.181 0.000 3.172 20 T HA 0.521 4.872 4.350 0.001 0.000 0.320 20 T C -0.977 173.611 174.700 -0.187 0.000 1.085 20 T CA -0.515 61.464 62.100 -0.202 0.000 1.052 20 T CB 0.678 69.457 68.868 -0.148 0.000 1.107 20 T HN 0.721 nan 8.240 nan 0.000 0.458 21 I N 2.527 122.942 120.570 -0.258 0.000 2.707 21 I HA 0.883 5.054 4.170 0.001 0.000 0.309 21 I C 0.170 176.232 176.117 -0.092 0.000 1.001 21 I CA -1.018 60.171 61.300 -0.185 0.000 1.129 21 I CB 2.166 40.014 38.000 -0.254 0.000 1.308 21 I HN 0.725 nan 8.210 nan 0.000 0.466 22 T N 0.278 114.886 114.554 0.090 0.000 2.901 22 T HA 0.625 4.976 4.350 0.001 0.000 0.293 22 T C -1.024 173.897 174.700 0.368 0.000 1.084 22 T CA -0.783 61.453 62.100 0.226 0.000 1.008 22 T CB 1.677 70.620 68.868 0.125 0.000 1.170 22 T HN 0.958 nan 8.240 nan 0.000 0.509 23 c N 1.469 120.299 118.600 0.384 0.000 2.782 23 c HA 0.828 5.398 4.570 0.001 0.000 0.328 23 c C -1.601 172.618 174.090 0.214 0.000 1.145 23 c CA -0.615 55.872 56.329 0.263 0.000 1.358 23 c CB 0.730 43.327 42.510 0.144 0.000 1.841 23 c HN 1.066 nan 8.230 nan 0.000 0.477 24 K N 3.192 123.677 120.400 0.143 0.000 2.244 24 K HA 0.800 5.121 4.320 0.001 0.000 0.260 24 K C 0.352 177.009 176.600 0.096 0.000 0.951 24 K CA 0.069 56.433 56.287 0.128 0.000 0.826 24 K CB 1.855 34.410 32.500 0.093 0.000 1.108 24 K HN 0.874 nan 8.250 nan 0.000 0.433 25 A N 0.920 123.804 122.820 0.108 0.000 3.293 25 A HA 0.492 4.813 4.320 0.001 0.000 0.163 25 A C 0.134 177.749 177.584 0.052 0.000 2.052 25 A CA 0.167 52.241 52.037 0.062 0.000 1.062 25 A CB 0.012 19.053 19.000 0.069 0.000 1.908 25 A HN 0.540 nan 8.150 nan 0.000 0.790 26 S N -1.018 114.708 115.700 0.043 0.000 2.822 26 S HA 0.233 4.703 4.470 0.001 0.000 0.251 26 S C -0.876 173.744 174.600 0.032 0.000 0.946 26 S CA 0.208 58.430 58.200 0.036 0.000 1.377 26 S CB 0.068 63.286 63.200 0.031 0.000 1.230 26 S HN 0.753 nan 8.310 nan 0.000 0.671 27 Q N -0.363 119.460 119.800 0.038 0.000 2.939 27 Q HA 0.181 4.522 4.340 0.001 0.000 0.274 27 Q C -2.147 173.881 176.000 0.046 0.000 0.941 27 Q CA -0.928 54.895 55.803 0.034 0.000 0.824 27 Q CB -0.025 28.727 28.738 0.023 0.000 1.779 27 Q HN -0.024 nan 8.270 nan 0.000 0.470 28 D N 1.983 122.409 120.400 0.043 0.000 2.422 28 D HA 0.018 4.658 4.640 0.001 0.000 0.283 28 D C 0.924 177.256 176.300 0.053 0.000 1.428 28 D CA 0.372 54.405 54.000 0.055 0.000 1.117 28 D CB 0.117 40.937 40.800 0.035 0.000 1.120 28 D HN 0.490 nan 8.370 nan 0.000 0.543 29 I N -0.535 120.071 120.570 0.061 0.000 3.686 29 I HA 0.046 4.216 4.170 0.001 0.000 0.308 29 I C 0.108 176.237 176.117 0.019 0.000 1.254 29 I CA -0.373 60.923 61.300 -0.005 0.000 1.175 29 I CB -0.467 37.465 38.000 -0.113 0.000 1.009 29 I HN 0.203 nan 8.210 nan 0.000 0.459 30 N N 2.420 121.151 118.700 0.051 0.000 2.701 30 N HA -0.309 4.431 4.740 0.001 0.000 0.250 30 N C 0.805 176.157 175.510 -0.263 0.000 1.046 30 N CA 1.307 54.334 53.050 -0.039 0.000 0.733 30 N CB -1.251 37.263 38.487 0.044 0.000 0.973 30 N HN 0.979 nan 8.380 nan 0.000 0.541 31 S N -3.918 111.745 115.700 -0.062 0.000 3.127 31 S HA -0.305 4.166 4.470 0.001 0.000 0.281 31 S C -0.001 174.360 174.600 -0.399 0.000 1.293 31 S CA 1.047 59.199 58.200 -0.081 0.000 1.156 31 S CB -2.211 60.938 63.200 -0.086 0.000 1.389 31 S HN 0.423 nan 8.310 nan 0.000 0.672 32 Y N 1.675 121.707 120.300 -0.446 0.000 2.623 32 Y HA 0.706 5.257 4.550 0.001 0.000 0.341 32 Y C 0.501 175.852 175.900 -0.916 0.000 1.292 32 Y CA -0.226 57.308 58.100 -0.943 0.000 1.840 32 Y CB 0.088 37.826 38.460 -1.204 0.000 1.865 32 Y HN 0.628 nan 8.280 nan 0.000 0.440 33 L N 1.658 122.661 121.223 -0.368 0.000 2.409 33 L HA 0.628 4.969 4.340 0.001 0.000 0.262 33 L C -1.366 175.398 176.870 -0.178 0.000 0.992 33 L CA -0.658 53.968 54.840 -0.356 0.000 0.817 33 L CB 1.837 43.449 42.059 -0.746 0.000 1.350 33 L HN 0.213 nan 8.230 nan 0.000 0.411 34 N N 2.053 120.542 118.700 -0.351 0.000 2.469 34 N HA 0.513 5.254 4.740 0.001 0.000 0.286 34 N C -2.012 173.022 175.510 -0.794 0.000 1.275 34 N CA -0.307 52.479 53.050 -0.439 0.000 0.790 34 N CB 1.705 39.871 38.487 -0.535 0.000 1.446 34 N HN 0.520 nan 8.380 nan 0.000 0.501 35 W N 0.390 121.378 121.300 -0.520 0.000 2.739 35 W HA 0.537 5.197 4.660 0.000 0.000 0.331 35 W C -0.873 175.379 176.519 -0.445 0.000 1.049 35 W CA -0.503 56.635 57.345 -0.345 0.000 1.234 35 W CB 0.990 30.415 29.460 -0.059 0.000 1.404 35 W HN 0.277 nan 8.180 nan 0.000 0.477 36 F N 1.615 121.811 119.950 0.409 0.000 2.556 36 F HA 0.501 5.028 4.527 0.001 0.000 0.327 36 F C 0.038 175.947 175.800 0.182 0.000 1.059 36 F CA -1.420 56.733 58.000 0.255 0.000 0.953 36 F CB 1.905 41.055 39.000 0.249 0.000 1.227 36 F HN 0.136 nan 8.300 nan 0.000 0.478 37 Q N 2.212 122.130 119.800 0.196 0.000 2.275 37 Q HA 0.250 4.590 4.340 0.001 0.000 0.266 37 Q C -1.553 174.404 176.000 -0.071 0.000 1.002 37 Q CA -0.641 55.050 55.803 -0.186 0.000 0.761 37 Q CB 1.951 30.432 28.738 -0.429 0.000 1.255 37 Q HN 0.816 nan 8.270 nan 0.000 0.446 38 Q N 4.907 124.688 119.800 -0.032 0.000 2.425 38 Q HA 0.308 4.649 4.340 0.001 0.000 0.254 38 Q C -0.948 175.034 176.000 -0.029 0.000 1.032 38 Q CA -0.491 55.317 55.803 0.009 0.000 0.798 38 Q CB 0.956 29.758 28.738 0.107 0.000 1.210 38 Q HN 0.429 nan 8.270 nan 0.000 0.491 39 K N 3.718 124.089 120.400 -0.049 0.000 2.219 39 K HA 0.260 4.580 4.320 0.001 0.000 0.258 39 K C -2.316 174.282 176.600 -0.004 0.000 1.008 39 K CA -1.481 54.785 56.287 -0.034 0.000 0.928 39 K CB 0.172 32.650 32.500 -0.038 0.000 0.983 39 K HN 0.492 nan 8.250 nan 0.000 0.484 40 P HA -0.100 nan 4.420 nan 0.000 0.269 40 P C 0.422 177.729 177.300 0.012 0.000 1.211 40 P CA 0.597 63.711 63.100 0.022 0.000 0.781 40 P CB 0.257 31.977 31.700 0.033 0.000 0.877 41 G N 0.210 109.018 108.800 0.013 0.000 2.256 41 G HA2 -0.308 3.653 3.960 0.001 0.000 0.279 41 G HA3 -0.308 3.653 3.960 0.001 0.000 0.279 41 G C -0.050 174.846 174.900 -0.006 0.000 0.998 41 G CA 0.683 45.786 45.100 0.004 0.000 0.720 41 G HN 0.565 nan 8.290 nan 0.000 0.521 42 K N -0.061 120.333 120.400 -0.011 0.000 2.426 42 K HA 0.559 4.879 4.320 0.001 0.000 0.251 42 K C 0.508 177.089 176.600 -0.033 0.000 0.941 42 K CA -0.164 56.110 56.287 -0.021 0.000 0.808 42 K CB 1.861 34.349 32.500 -0.020 0.000 1.265 42 K HN 0.294 nan 8.250 nan 0.000 0.432 43 S N 1.390 117.064 115.700 -0.044 0.000 2.589 43 S HA 0.250 4.720 4.470 0.001 0.000 0.265 43 S C -2.179 172.382 174.600 -0.066 0.000 1.342 43 S CA -0.879 57.281 58.200 -0.067 0.000 1.005 43 S CB 0.132 63.291 63.200 -0.069 0.000 0.909 43 S HN 0.258 nan 8.310 nan 0.000 0.555 44 P HA 0.219 nan 4.420 nan 0.000 0.273 44 P C -0.739 176.547 177.300 -0.024 0.000 1.258 44 P CA -0.316 62.741 63.100 -0.071 0.000 0.802 44 P CB 0.303 31.887 31.700 -0.193 0.000 1.040 45 K N -0.447 119.987 120.400 0.056 0.000 2.565 45 K HA 0.270 4.590 4.320 0.001 0.000 0.251 45 K C -1.368 175.356 176.600 0.207 0.000 0.956 45 K CA -0.371 55.962 56.287 0.076 0.000 0.809 45 K CB 1.088 33.595 32.500 0.012 0.000 1.267 45 K HN 0.253 nan 8.250 nan 0.000 0.438 46 T N 4.966 119.668 114.554 0.247 0.000 2.834 46 T HA 0.139 4.490 4.350 0.001 0.000 0.298 46 T C 0.906 175.680 174.700 0.123 0.000 0.966 46 T CA -0.256 62.027 62.100 0.305 0.000 1.141 46 T CB 0.704 69.748 68.868 0.292 0.000 0.905 46 T HN 0.448 nan 8.240 nan 0.000 0.535 47 L N 3.600 124.863 121.223 0.065 0.000 2.433 47 L HA 0.511 4.852 4.340 0.001 0.000 0.200 47 L C 0.339 177.213 176.870 0.006 0.000 1.059 47 L CA 1.002 55.813 54.840 -0.048 0.000 0.835 47 L CB 0.271 42.227 42.059 -0.172 0.000 1.076 47 L HN 0.593 nan 8.230 nan 0.000 0.481 48 I N -0.818 119.793 120.570 0.067 0.000 2.607 48 I HA 0.232 4.402 4.170 0.001 0.000 0.290 48 I C -1.396 174.769 176.117 0.079 0.000 1.129 48 I CA -0.944 60.390 61.300 0.057 0.000 1.042 48 I CB 2.119 40.194 38.000 0.124 0.000 1.242 48 I HN -0.011 nan 8.210 nan 0.000 0.421 49 Y N 3.119 123.432 120.300 0.022 0.000 2.549 49 Y HA 0.649 5.200 4.550 0.000 0.000 0.339 49 Y C 0.623 176.566 175.900 0.072 0.000 1.053 49 Y CA -1.699 56.404 58.100 0.006 0.000 1.105 49 Y CB 0.868 39.312 38.460 -0.026 0.000 1.258 49 Y HN 0.591 nan 8.280 nan 0.000 0.478 50 R N 2.298 122.977 120.500 0.297 0.000 3.127 50 R HA -0.267 4.074 4.340 0.001 0.000 0.247 50 R C 0.233 176.541 176.300 0.015 0.000 0.896 50 R CA 1.154 57.356 56.100 0.171 0.000 0.624 50 R CB -1.549 28.880 30.300 0.214 0.000 1.154 50 R HN 1.227 nan 8.270 nan 0.000 0.474 51 T N -1.394 113.180 114.554 0.033 0.000 11.768 51 T HA -0.370 3.981 4.350 0.001 0.000 0.418 51 T C 0.869 175.648 174.700 0.131 0.000 1.447 51 T CA 2.626 64.802 62.100 0.128 0.000 2.407 51 T CB -0.857 68.116 68.868 0.176 0.000 2.876 51 T HN 0.870 nan 8.240 nan 0.000 0.925 52 N N -0.268 118.438 118.700 0.009 0.000 2.129 52 N HA 0.172 4.913 4.740 0.001 0.000 0.222 52 N C 0.016 175.451 175.510 -0.126 0.000 1.303 52 N CA -0.373 52.663 53.050 -0.023 0.000 0.897 52 N CB 0.327 38.805 38.487 -0.014 0.000 1.093 52 N HN 0.271 nan 8.380 nan 0.000 0.501 53 R N 0.841 121.167 120.500 -0.290 0.000 2.316 53 R HA 0.214 4.554 4.340 0.001 0.000 0.314 53 R C -0.819 175.159 176.300 -0.538 0.000 1.069 53 R CA -0.598 55.208 56.100 -0.491 0.000 0.959 53 R CB 0.575 30.380 30.300 -0.825 0.000 0.987 53 R HN 0.066 nan 8.270 nan 0.000 0.446 54 L N 3.868 124.947 121.223 -0.240 0.000 2.360 54 L HA 0.104 4.445 4.340 0.001 0.000 0.276 54 L C 0.261 177.137 176.870 0.009 0.000 1.121 54 L CA 0.088 54.873 54.840 -0.092 0.000 0.845 54 L CB 1.119 43.173 42.059 -0.008 0.000 1.143 54 L HN 0.311 nan 8.230 nan 0.000 0.452 55 V N 2.769 122.755 119.914 0.121 0.000 2.872 55 V HA -0.023 4.098 4.120 0.001 0.000 0.307 55 V C 0.522 176.689 176.094 0.121 0.000 1.072 55 V CA -0.257 62.190 62.300 0.244 0.000 1.148 55 V CB 0.768 32.707 31.823 0.194 0.000 0.954 55 V HN 0.659 nan 8.190 nan 0.000 0.490 56 D N 2.048 122.517 120.400 0.116 0.000 2.372 56 D HA 0.438 5.079 4.640 0.001 0.000 0.243 56 D C 0.982 177.312 176.300 0.050 0.000 1.121 56 D CA 1.346 55.390 54.000 0.072 0.000 0.898 56 D CB 1.373 42.212 40.800 0.066 0.000 1.202 56 D HN 0.865 nan 8.370 nan 0.000 0.428 57 G N 1.089 109.914 108.800 0.041 0.000 2.195 57 G HA2 -0.202 3.758 3.960 0.001 0.000 0.224 57 G HA3 -0.202 3.758 3.960 0.001 0.000 0.224 57 G C 0.122 175.039 174.900 0.029 0.000 0.990 57 G CA 0.131 45.250 45.100 0.031 0.000 0.639 57 G HN 0.527 nan 8.290 nan 0.000 0.514 58 V N 2.802 122.734 119.914 0.030 0.000 2.407 58 V HA 0.491 4.612 4.120 0.001 0.000 0.278 58 V C -1.057 175.093 176.094 0.093 0.000 1.037 58 V CA -1.350 60.963 62.300 0.022 0.000 0.900 58 V CB 1.367 33.165 31.823 -0.042 0.000 0.983 58 V HN 0.178 nan 8.190 nan 0.000 0.459 59 P HA 0.067 nan 4.420 nan 0.000 0.270 59 P C 0.691 178.106 177.300 0.192 0.000 1.221 59 P CA 0.142 63.349 63.100 0.178 0.000 0.788 59 P CB 0.449 32.281 31.700 0.220 0.000 0.904 60 S N 0.185 115.950 115.700 0.108 0.000 2.470 60 S HA -0.067 4.404 4.470 0.001 0.000 0.225 60 S C 1.563 176.185 174.600 0.036 0.000 1.006 60 S CA 0.287 58.530 58.200 0.072 0.000 0.934 60 S CB -0.356 62.865 63.200 0.034 0.000 0.778 60 S HN 0.520 nan 8.310 nan 0.000 0.517 61 R N 0.590 121.080 120.500 -0.017 0.000 2.193 61 R HA -0.007 4.334 4.340 0.001 0.000 0.229 61 R C -0.320 175.844 176.300 -0.228 0.000 1.110 61 R CA 0.664 56.676 56.100 -0.147 0.000 0.988 61 R CB -0.727 29.435 30.300 -0.229 0.000 0.871 61 R HN 0.289 nan 8.270 nan 0.000 0.458 62 F N 1.943 121.865 119.950 -0.048 0.000 2.467 62 F HA 0.185 4.712 4.527 0.001 0.000 0.362 62 F C 0.371 176.126 175.800 -0.076 0.000 1.090 62 F CA 0.284 58.243 58.000 -0.068 0.000 1.202 62 F CB 1.389 40.369 39.000 -0.034 0.000 1.113 62 F HN -0.116 nan 8.300 nan 0.000 0.541 63 S N 1.597 117.328 115.700 0.051 0.000 2.538 63 S HA 0.663 5.134 4.470 0.001 0.000 0.288 63 S C -0.112 174.475 174.600 -0.022 0.000 1.108 63 S CA -0.897 57.304 58.200 0.002 0.000 0.971 63 S CB 1.855 65.031 63.200 -0.040 0.000 1.041 63 S HN 0.823 nan 8.310 nan 0.000 0.483 64 G N 1.179 109.981 108.800 0.003 0.000 2.329 64 G HA2 0.535 4.495 3.960 0.001 0.000 0.309 64 G HA3 0.535 4.495 3.960 0.001 0.000 0.309 64 G C -0.508 174.422 174.900 0.050 0.000 1.110 64 G CA -0.275 44.852 45.100 0.045 0.000 0.923 64 G HN 0.544 nan 8.290 nan 0.000 0.430 65 S N 1.212 116.956 115.700 0.073 0.000 2.570 65 S HA 0.950 5.421 4.470 0.001 0.000 0.286 65 S C 0.050 174.705 174.600 0.092 0.000 1.099 65 S CA 0.466 58.692 58.200 0.044 0.000 0.913 65 S CB 1.608 64.802 63.200 -0.011 0.000 1.085 65 S HN 2.207 nan 8.310 nan 0.000 0.480 66 G N 1.228 110.005 108.800 -0.039 0.000 2.357 66 G HA2 0.435 4.395 3.960 0.001 0.000 0.643 66 G HA3 0.435 4.395 3.960 0.001 0.000 0.643 66 G C -0.617 173.960 174.900 -0.537 0.000 1.358 66 G CA 0.196 45.121 45.100 -0.292 0.000 0.986 66 G HN 2.135 nan 8.290 nan 0.000 0.620 67 S N -1.717 113.288 115.700 -1.159 0.000 2.683 67 S HA 0.848 5.319 4.470 0.001 0.000 0.264 67 S C 1.427 175.671 174.600 -0.593 0.000 1.066 67 S CA 0.740 58.509 58.200 -0.717 0.000 0.846 67 S CB 0.829 63.874 63.200 -0.258 0.000 1.114 67 S HN 3.092 nan 8.310 nan 0.000 0.476 68 G N 1.930 110.652 108.800 -0.131 0.000 2.793 68 G HA2 -0.415 3.545 3.960 0.001 0.000 0.334 68 G HA3 -0.415 3.545 3.960 0.001 0.000 0.334 68 G C 0.613 175.583 174.900 0.117 0.000 1.186 68 G CA 1.934 47.021 45.100 -0.022 0.000 0.960 68 G HN 1.940 nan 8.290 nan 0.000 0.562 69 Q N -0.366 119.472 119.800 0.063 0.000 2.113 69 Q HA 0.386 4.727 4.340 0.001 0.000 0.225 69 Q C -0.796 175.323 176.000 0.199 0.000 0.786 69 Q CA 0.095 56.020 55.803 0.203 0.000 0.989 69 Q CB 0.992 29.788 28.738 0.098 0.000 1.174 69 Q HN 0.503 nan 8.270 nan 0.000 0.470 70 D N 0.930 121.283 120.400 -0.079 0.000 2.408 70 D HA 0.381 5.021 4.640 0.001 0.000 0.243 70 D C -1.247 174.811 176.300 -0.403 0.000 1.075 70 D CA -0.223 53.728 54.000 -0.082 0.000 0.832 70 D CB 1.234 41.978 40.800 -0.093 0.000 1.162 70 D HN 0.036 nan 8.370 nan 0.000 0.515 71 Y N -0.013 120.346 120.300 0.098 0.000 2.581 71 Y HA 0.471 5.021 4.550 0.001 0.000 0.345 71 Y C 0.287 176.367 175.900 0.300 0.000 1.036 71 Y CA -0.862 57.346 58.100 0.180 0.000 1.042 71 Y CB 2.186 40.761 38.460 0.190 0.000 1.289 71 Y HN 0.289 nan 8.280 nan 0.000 0.471 72 S N 1.240 117.200 115.700 0.434 0.000 2.570 72 S HA 0.750 5.220 4.470 0.001 0.000 0.270 72 S C -2.033 172.486 174.600 -0.136 0.000 1.149 72 S CA -0.899 57.419 58.200 0.195 0.000 0.837 72 S CB 1.826 65.051 63.200 0.042 0.000 1.124 72 S HN 0.833 nan 8.310 nan 0.000 0.465 73 L N 1.627 122.484 121.223 -0.610 0.000 2.349 73 L HA 0.735 5.076 4.340 0.001 0.000 0.278 73 L C -0.950 175.649 176.870 -0.452 0.000 0.996 73 L CA 0.005 54.386 54.840 -0.765 0.000 0.825 73 L CB 1.867 43.040 42.059 -1.476 0.000 1.243 73 L HN 0.899 nan 8.230 nan 0.000 0.412 74 T N 5.646 120.021 114.554 -0.298 0.000 2.888 74 T HA 0.602 4.953 4.350 0.001 0.000 0.284 74 T C -0.354 174.163 174.700 -0.304 0.000 1.017 74 T CA -0.287 61.659 62.100 -0.257 0.000 1.022 74 T CB 1.314 70.075 68.868 -0.178 0.000 1.013 74 T HN 0.425 nan 8.240 nan 0.000 0.465 75 I N 2.912 123.270 120.570 -0.354 0.000 2.437 75 I HA 0.172 4.342 4.170 0.001 0.000 0.279 75 I C 1.617 177.543 176.117 -0.319 0.000 1.028 75 I CA -0.516 60.487 61.300 -0.495 0.000 1.142 75 I CB 1.675 39.329 38.000 -0.577 0.000 1.266 75 I HN 0.787 nan 8.210 nan 0.000 0.461 76 S N 3.662 119.204 115.700 -0.264 0.000 2.369 76 S HA -0.179 4.292 4.470 0.001 0.000 0.225 76 S C 0.993 175.504 174.600 -0.148 0.000 1.043 76 S CA 1.322 59.420 58.200 -0.170 0.000 1.074 76 S CB -0.075 63.046 63.200 -0.132 0.000 0.962 76 S HN 0.593 nan 8.310 nan 0.000 0.433 77 S N 0.066 115.670 115.700 -0.160 0.000 2.594 77 S HA 0.611 5.082 4.470 0.001 0.000 0.296 77 S C -1.172 173.350 174.600 -0.131 0.000 1.124 77 S CA -0.908 57.224 58.200 -0.114 0.000 1.011 77 S CB 1.236 64.391 63.200 -0.075 0.000 1.016 77 S HN 0.438 nan 8.310 nan 0.000 0.485 78 L N 4.834 125.998 121.223 -0.099 0.000 2.278 78 L HA 0.553 4.894 4.340 0.001 0.000 0.287 78 L C -0.048 176.814 176.870 -0.014 0.000 1.072 78 L CA 0.454 55.244 54.840 -0.083 0.000 0.819 78 L CB 0.724 42.742 42.059 -0.068 0.000 1.176 78 L HN 0.662 nan 8.230 nan 0.000 0.435 79 E N 3.119 123.325 120.200 0.010 0.000 2.202 79 E HA 0.060 4.411 4.350 0.001 0.000 0.272 79 E C 0.311 176.983 176.600 0.121 0.000 0.951 79 E CA -0.481 55.989 56.400 0.118 0.000 0.813 79 E CB 1.313 31.100 29.700 0.146 0.000 1.151 79 E HN 0.623 nan 8.360 nan 0.000 0.398 80 Y N 2.218 122.520 120.300 0.003 0.000 2.215 80 Y HA -0.305 4.245 4.550 0.001 0.000 0.282 80 Y C 1.313 177.233 175.900 0.033 0.000 1.207 80 Y CA 2.198 60.302 58.100 0.006 0.000 1.196 80 Y CB -0.900 37.554 38.460 -0.011 0.000 0.969 80 Y HN 0.565 nan 8.280 nan 0.000 0.528 81 E N -0.215 119.475 120.200 -0.850 0.000 2.472 81 E HA -0.134 4.216 4.350 0.001 0.000 0.200 81 E C 0.280 176.783 176.600 -0.161 0.000 1.046 81 E CA 1.002 57.014 56.400 -0.647 0.000 0.871 81 E CB -0.356 28.974 29.700 -0.617 0.000 0.806 81 E HN 0.603 nan 8.360 nan 0.000 0.533 82 D N 0.625 121.015 120.400 -0.016 0.000 2.363 82 D HA 0.043 4.684 4.640 0.001 0.000 0.214 82 D C 0.534 176.966 176.300 0.220 0.000 1.093 82 D CA -0.039 54.076 54.000 0.192 0.000 0.837 82 D CB 0.120 41.064 40.800 0.241 0.000 0.948 82 D HN 0.197 nan 8.370 nan 0.000 0.507 83 M N 1.507 121.168 119.600 0.102 0.000 2.228 83 M HA 0.403 4.884 4.480 0.001 0.000 0.351 83 M C 0.318 176.679 176.300 0.101 0.000 1.233 83 M CA 0.855 56.222 55.300 0.113 0.000 1.129 83 M CB 0.443 33.081 32.600 0.064 0.000 1.604 83 M HN 0.263 nan 8.290 nan 0.000 0.457 84 G N 4.911 113.789 108.800 0.131 0.000 2.362 84 G HA2 0.211 4.172 3.960 0.001 0.000 0.288 84 G HA3 0.211 4.172 3.960 0.001 0.000 0.288 84 G C -1.581 173.361 174.900 0.071 0.000 1.305 84 G CA -0.979 44.148 45.100 0.045 0.000 0.910 84 G HN 0.635 nan 8.290 nan 0.000 0.518 85 I N 0.638 121.197 120.570 -0.019 0.000 2.331 85 I HA 0.455 4.625 4.170 0.001 0.000 0.292 85 I C -0.774 175.292 176.117 -0.085 0.000 0.998 85 I CA -0.832 60.456 61.300 -0.020 0.000 1.267 85 I CB 0.669 38.638 38.000 -0.052 0.000 1.386 85 I HN 0.387 nan 8.210 nan 0.000 0.476 86 Y N 5.888 126.163 120.300 -0.042 0.000 2.352 86 Y HA 0.506 5.056 4.550 0.001 0.000 0.339 86 Y C -0.443 175.520 175.900 0.104 0.000 0.992 86 Y CA -0.573 57.618 58.100 0.152 0.000 1.100 86 Y CB 1.365 39.940 38.460 0.191 0.000 1.192 86 Y HN 0.339 nan 8.280 nan 0.000 0.458 87 Y N 1.409 122.018 120.300 0.515 0.000 2.485 87 Y HA 0.610 5.160 4.550 0.001 0.000 0.345 87 Y C 0.010 176.064 175.900 0.255 0.000 0.998 87 Y CA -1.314 57.043 58.100 0.428 0.000 1.059 87 Y CB 1.533 40.276 38.460 0.473 0.000 1.234 87 Y HN 0.708 nan 8.280 nan 0.000 0.461 88 c N 2.128 120.777 118.600 0.083 0.000 2.454 88 c HA 0.925 5.495 4.570 0.001 0.000 0.336 88 c C -0.713 173.260 174.090 -0.196 0.000 1.189 88 c CA -1.276 54.713 56.329 -0.566 0.000 1.877 88 c CB 0.652 42.494 42.510 -1.113 0.000 2.348 88 c HN 0.920 nan 8.230 nan 0.000 0.508 89 L N 2.159 123.162 121.223 -0.367 0.000 2.455 89 L HA 0.619 4.959 4.340 0.001 0.000 0.264 89 L C -1.075 175.616 176.870 -0.299 0.000 0.968 89 L CA -0.283 54.389 54.840 -0.280 0.000 0.827 89 L CB 2.160 44.095 42.059 -0.206 0.000 1.317 89 L HN 0.965 nan 8.230 nan 0.000 0.407 90 Q N 2.991 122.631 119.800 -0.268 0.000 2.347 90 Q HA 0.327 4.667 4.340 0.001 0.000 0.262 90 Q C -1.126 174.697 176.000 -0.295 0.000 0.980 90 Q CA -0.354 55.282 55.803 -0.278 0.000 0.867 90 Q CB 1.096 29.690 28.738 -0.239 0.000 1.242 90 Q HN 0.599 nan 8.270 nan 0.000 0.453 91 Y N -0.026 119.935 120.300 -0.565 0.000 2.756 91 Y HA 0.427 4.977 4.550 0.001 0.000 0.300 91 Y C 0.258 175.769 175.900 -0.648 0.000 1.113 91 Y CA -1.172 56.269 58.100 -1.100 0.000 1.291 91 Y CB 0.096 37.756 38.460 -1.334 0.000 1.175 91 Y HN 0.717 nan 8.280 nan 0.000 0.534 92 D N 0.994 121.097 120.400 -0.495 0.000 2.289 92 D HA -0.030 4.610 4.640 0.001 0.000 0.207 92 D C 0.346 176.477 176.300 -0.282 0.000 0.966 92 D CA 0.818 54.571 54.000 -0.412 0.000 0.868 92 D CB 0.497 41.189 40.800 -0.180 0.000 0.943 92 D HN 0.610 nan 8.370 nan 0.000 0.514 93 E N -1.225 118.867 120.200 -0.180 0.000 2.388 93 E HA 0.158 4.509 4.350 0.001 0.000 0.280 93 E C -1.380 175.153 176.600 -0.112 0.000 1.019 93 E CA -0.744 55.563 56.400 -0.153 0.000 0.806 93 E CB 0.447 30.111 29.700 -0.061 0.000 1.246 93 E HN -0.139 nan 8.360 nan 0.000 0.443 94 F N 2.825 122.800 119.950 0.041 0.000 2.412 94 F HA 0.371 4.898 4.527 0.001 0.000 0.348 94 F C -1.547 174.228 175.800 -0.042 0.000 1.102 94 F CA -1.479 56.460 58.000 -0.101 0.000 1.196 94 F CB 0.530 39.423 39.000 -0.178 0.000 1.144 94 F HN 0.205 nan 8.300 nan 0.000 0.541 95 P HA 0.155 nan 4.420 nan 0.000 0.286 95 P C -1.160 176.217 177.300 0.129 0.000 1.261 95 P CA -0.420 62.753 63.100 0.120 0.000 0.821 95 P CB 0.643 32.390 31.700 0.079 0.000 1.013 96 Y N 0.694 121.018 120.300 0.040 0.000 2.683 96 Y HA 0.236 4.787 4.550 0.001 0.000 0.340 96 Y C 1.555 177.391 175.900 -0.106 0.000 1.245 96 Y CA 0.042 58.086 58.100 -0.094 0.000 1.485 96 Y CB -0.420 37.968 38.460 -0.120 0.000 1.328 96 Y HN 0.353 nan 8.280 nan 0.000 0.603 97 T N 0.207 114.760 114.554 -0.003 0.000 2.900 97 T HA 0.745 5.096 4.350 0.001 0.000 0.295 97 T C -0.942 173.701 174.700 -0.096 0.000 1.044 97 T CA -0.939 61.165 62.100 0.007 0.000 0.995 97 T CB 1.181 70.092 68.868 0.071 0.000 1.072 97 T HN 0.203 nan 8.240 nan 0.000 0.473 98 F N 0.635 120.639 119.950 0.090 0.000 2.432 98 F HA 0.680 5.208 4.527 0.001 0.000 0.329 98 F C 1.373 177.250 175.800 0.130 0.000 1.076 98 F CA -0.509 57.562 58.000 0.119 0.000 1.018 98 F CB 1.314 40.380 39.000 0.109 0.000 1.201 98 F HN 0.984 nan 8.300 nan 0.000 0.489 99 G N -0.086 108.934 108.800 0.366 0.000 2.616 99 G HA2 0.208 4.168 3.960 0.001 0.000 0.268 99 G HA3 0.208 4.168 3.960 0.001 0.000 0.268 99 G C 0.791 175.880 174.900 0.315 0.000 1.213 99 G CA -0.255 44.993 45.100 0.247 0.000 0.926 99 G HN 0.674 nan 8.290 nan 0.000 0.523 100 S N -0.849 114.972 115.700 0.201 0.000 2.402 100 S HA 0.219 4.690 4.470 0.001 0.000 0.229 100 S C 1.229 175.890 174.600 0.102 0.000 1.021 100 S CA 1.621 59.923 58.200 0.171 0.000 0.974 100 S CB -0.792 62.472 63.200 0.107 0.000 0.800 100 S HN 2.276 nan 8.310 nan 0.000 0.484 101 G N 0.117 108.910 108.800 -0.010 0.000 3.209 101 G HA2 -0.104 3.856 3.960 0.001 0.000 0.686 101 G HA3 -0.104 3.856 3.960 0.001 0.000 0.686 101 G C -0.557 174.241 174.900 -0.169 0.000 1.065 101 G CA -0.368 44.509 45.100 -0.372 0.000 0.812 101 G HN 0.323 nan 8.290 nan 0.000 0.573 102 T N 3.307 117.821 114.554 -0.067 0.000 2.749 102 T HA 0.485 4.835 4.350 0.001 0.000 0.287 102 T C 0.651 175.358 174.700 0.011 0.000 0.970 102 T CA -0.383 61.715 62.100 -0.003 0.000 0.980 102 T CB 1.533 70.426 68.868 0.042 0.000 0.924 102 T HN 0.700 nan 8.240 nan 0.000 0.456 103 K N 2.687 123.070 120.400 -0.028 0.000 2.237 103 K HA 0.452 4.773 4.320 0.001 0.000 0.270 103 K C -0.980 175.598 176.600 -0.037 0.000 1.015 103 K CA -0.708 55.575 56.287 -0.006 0.000 0.949 103 K CB 0.466 32.950 32.500 -0.028 0.000 0.976 103 K HN 0.321 nan 8.250 nan 0.000 0.472 104 L N 3.935 125.185 121.223 0.044 0.000 2.372 104 L HA 0.350 4.690 4.340 0.001 0.000 0.273 104 L C -1.136 175.738 176.870 0.006 0.000 0.989 104 L CA -0.010 54.825 54.840 -0.008 0.000 0.841 104 L CB 1.390 43.511 42.059 0.103 0.000 1.225 104 L HN 0.670 nan 8.230 nan 0.000 0.414 105 E N 4.421 124.568 120.200 -0.089 0.000 2.249 105 E HA 0.508 4.858 4.350 0.001 0.000 0.263 105 E C -0.949 175.757 176.600 0.177 0.000 0.950 105 E CA -0.808 55.650 56.400 0.096 0.000 0.827 105 E CB 2.802 32.652 29.700 0.250 0.000 1.220 105 E HN 0.491 nan 8.360 nan 0.000 0.411 106 I N 1.334 122.034 120.570 0.217 0.000 2.412 106 I HA 0.233 4.404 4.170 0.001 0.000 0.296 106 I C 0.247 176.487 176.117 0.205 0.000 0.987 106 I CA -0.543 60.855 61.300 0.163 0.000 1.180 106 I CB 1.466 39.512 38.000 0.076 0.000 1.340 106 I HN 0.129 nan 8.210 nan 0.000 0.455 107 K N 6.784 127.269 120.400 0.142 0.000 2.110 107 K HA 0.693 5.013 4.320 0.001 0.000 0.263 107 K C -0.635 175.899 176.600 -0.110 0.000 0.975 107 K CA -0.449 55.901 56.287 0.105 0.000 0.895 107 K CB 1.320 33.898 32.500 0.130 0.000 1.060 107 K HN 0.740 nan 8.250 nan 0.000 0.448 108 R N -0.374 119.925 120.500 -0.336 0.000 3.014 108 R HA 0.283 4.624 4.340 0.001 0.000 0.262 108 R C -0.999 175.129 176.300 -0.287 0.000 1.066 108 R CA -0.982 54.900 56.100 -0.364 0.000 0.939 108 R CB -0.011 29.988 30.300 -0.502 0.000 1.372 108 R HN 0.590 nan 8.270 nan 0.000 0.431 109 T N -0.648 113.791 114.554 -0.192 0.000 2.904 109 T HA 0.403 4.754 4.350 0.001 0.000 0.290 109 T C 0.629 175.378 174.700 0.081 0.000 1.018 109 T CA -0.737 61.344 62.100 -0.031 0.000 1.075 109 T CB 1.110 69.971 68.868 -0.011 0.000 0.986 109 T HN 0.318 nan 8.240 nan 0.000 0.523 110 V N 1.673 121.712 119.914 0.209 0.000 3.287 110 V HA 0.522 4.643 4.120 0.001 0.000 0.306 110 V C 0.755 177.012 176.094 0.272 0.000 1.103 110 V CA 0.300 62.804 62.300 0.341 0.000 1.159 110 V CB 0.643 32.608 31.823 0.236 0.000 1.036 110 V HN 1.369 nan 8.190 nan 0.000 0.487 111 A N 2.477 125.508 122.820 0.351 0.000 2.500 111 A HA 0.731 5.052 4.320 0.001 0.000 0.288 111 A C -0.357 177.369 177.584 0.236 0.000 1.045 111 A CA 0.020 52.204 52.037 0.245 0.000 0.830 111 A CB 0.742 19.866 19.000 0.206 0.000 1.337 111 A HN 1.476 nan 8.150 nan 0.000 0.400 112 A N 4.008 126.919 122.820 0.152 0.000 2.425 112 A HA 0.746 5.066 4.320 0.001 0.000 0.242 112 A C -2.114 175.449 177.584 -0.035 0.000 1.077 112 A CA -0.958 51.104 52.037 0.040 0.000 0.781 112 A CB -0.264 18.772 19.000 0.061 0.000 1.020 112 A HN 0.605 nan 8.150 nan 0.000 0.494 113 P HA 0.293 nan 4.420 nan 0.000 0.284 113 P C -0.832 176.396 177.300 -0.121 0.000 1.258 113 P CA -0.386 62.649 63.100 -0.108 0.000 0.824 113 P CB 1.355 32.816 31.700 -0.397 0.000 1.038 114 S N 0.828 116.474 115.700 -0.090 0.000 2.410 114 S HA 0.283 4.753 4.470 0.001 0.000 0.304 114 S C 0.158 174.454 174.600 -0.507 0.000 1.095 114 S CA -0.608 57.412 58.200 -0.300 0.000 1.089 114 S CB 0.296 63.352 63.200 -0.240 0.000 0.968 114 S HN 0.193 nan 8.310 nan 0.000 0.480 115 V N 5.124 124.723 119.914 -0.524 0.000 2.385 115 V HA 0.401 4.522 4.120 0.001 0.000 0.269 115 V C -0.592 175.166 176.094 -0.560 0.000 1.043 115 V CA -0.382 61.665 62.300 -0.422 0.000 0.906 115 V CB -0.545 31.117 31.823 -0.269 0.000 0.995 115 V HN 0.677 nan 8.190 nan 0.000 0.467 116 F N 4.811 124.681 119.950 -0.133 0.000 2.450 116 F HA 0.669 5.197 4.527 0.001 0.000 0.332 116 F C 0.028 175.632 175.800 -0.326 0.000 1.093 116 F CA -0.760 57.080 58.000 -0.266 0.000 1.003 116 F CB 1.737 40.537 39.000 -0.333 0.000 1.151 116 F HN 0.309 nan 8.300 nan 0.000 0.474 117 I N 2.661 123.085 120.570 -0.244 0.000 2.509 117 I HA 0.513 4.683 4.170 0.001 0.000 0.293 117 I C -1.703 174.146 176.117 -0.447 0.000 1.020 117 I CA -0.698 60.486 61.300 -0.194 0.000 1.088 117 I CB 1.299 39.286 38.000 -0.022 0.000 1.267 117 I HN 0.394 nan 8.210 nan 0.000 0.430 118 F N 7.542 127.467 119.950 -0.040 0.000 2.477 118 F HA 0.556 5.084 4.527 0.001 0.000 0.335 118 F C -2.298 173.317 175.800 -0.309 0.000 1.130 118 F CA -2.275 55.638 58.000 -0.144 0.000 0.948 118 F CB 1.299 40.260 39.000 -0.066 0.000 1.154 118 F HN 0.237 nan 8.300 nan 0.000 0.439 119 P HA 0.254 nan 4.420 nan 0.000 0.276 119 P C -2.587 174.617 177.300 -0.161 0.000 1.252 119 P CA -1.438 61.348 63.100 -0.523 0.000 0.802 119 P CB 0.190 31.530 31.700 -0.601 0.000 1.035 120 P HA -0.036 nan 4.420 nan 0.000 0.260 120 P C 0.195 177.433 177.300 -0.102 0.000 1.172 120 P CA 0.665 63.631 63.100 -0.223 0.000 0.760 120 P CB 0.125 31.521 31.700 -0.506 0.000 0.773 121 S N 2.265 117.907 115.700 -0.097 0.000 2.576 121 S HA -0.007 4.463 4.470 0.001 0.000 0.272 121 S C 1.248 175.825 174.600 -0.038 0.000 1.352 121 S CA -0.135 58.029 58.200 -0.060 0.000 1.021 121 S CB 0.248 63.403 63.200 -0.075 0.000 0.887 121 S HN 0.494 nan 8.310 nan 0.000 0.542 122 D N 2.537 122.927 120.400 -0.017 0.000 2.078 122 D HA -0.182 4.458 4.640 0.001 0.000 0.193 122 D C 1.485 177.778 176.300 -0.011 0.000 0.990 122 D CA 1.944 55.944 54.000 -0.001 0.000 0.827 122 D CB -0.805 39.998 40.800 0.005 0.000 0.975 122 D HN 0.794 nan 8.370 nan 0.000 0.451 123 E N 0.288 120.475 120.200 -0.021 0.000 2.033 123 E HA -0.299 4.051 4.350 0.001 0.000 0.199 123 E C 2.254 178.835 176.600 -0.030 0.000 1.011 123 E CA 1.376 57.762 56.400 -0.024 0.000 0.815 123 E CB -0.339 29.343 29.700 -0.029 0.000 0.755 123 E HN 0.449 nan 8.360 nan 0.000 0.451 124 Q N 0.691 120.463 119.800 -0.047 0.000 2.217 124 Q HA -0.212 4.128 4.340 0.001 0.000 0.209 124 Q C 2.135 178.103 176.000 -0.054 0.000 0.988 124 Q CA 1.234 57.002 55.803 -0.059 0.000 0.878 124 Q CB -0.041 28.644 28.738 -0.087 0.000 0.909 124 Q HN 0.335 nan 8.270 nan 0.000 0.424 125 L N 0.529 121.726 121.223 -0.043 0.000 2.131 125 L HA -0.108 4.233 4.340 0.001 0.000 0.206 125 L C 2.313 179.184 176.870 0.002 0.000 1.087 125 L CA 1.211 56.041 54.840 -0.017 0.000 0.767 125 L CB -0.336 41.731 42.059 0.013 0.000 0.917 125 L HN 0.275 nan 8.230 nan 0.000 0.441 126 K N -0.089 120.310 120.400 -0.001 0.000 2.585 126 K HA -0.011 4.310 4.320 0.001 0.000 0.194 126 K C 0.600 177.199 176.600 -0.002 0.000 1.037 126 K CA 0.487 56.776 56.287 0.003 0.000 0.964 126 K CB -0.020 32.480 32.500 0.001 0.000 0.787 126 K HN 0.232 nan 8.250 nan 0.000 0.488 127 S N -0.468 115.227 115.700 -0.009 0.000 2.702 127 S HA 0.462 4.932 4.470 0.001 0.000 0.272 127 S C 1.360 175.955 174.600 -0.008 0.000 1.068 127 S CA -0.564 57.629 58.200 -0.012 0.000 0.964 127 S CB 0.375 63.562 63.200 -0.021 0.000 1.307 127 S HN 0.174 nan 8.310 nan 0.000 0.567 128 G N 0.882 109.675 108.800 -0.012 0.000 2.456 128 G HA2 0.158 4.118 3.960 0.001 0.000 0.213 128 G HA3 0.158 4.118 3.960 0.001 0.000 0.213 128 G C 0.858 175.752 174.900 -0.010 0.000 1.215 128 G CA 1.260 46.355 45.100 -0.008 0.000 0.805 128 G HN 0.878 nan 8.290 nan 0.000 0.537 129 T N -2.230 112.307 114.554 -0.030 0.000 2.891 129 T HA 0.673 5.023 4.350 0.001 0.000 0.294 129 T C -0.344 174.297 174.700 -0.099 0.000 1.065 129 T CA 0.092 62.163 62.100 -0.048 0.000 0.936 129 T CB 1.728 70.561 68.868 -0.058 0.000 1.415 129 T HN 1.120 nan 8.240 nan 0.000 0.572 130 A N 0.746 123.464 122.820 -0.170 0.000 2.512 130 A HA 0.639 4.959 4.320 0.001 0.000 0.294 130 A C -0.470 176.902 177.584 -0.353 0.000 1.054 130 A CA -0.679 51.160 52.037 -0.331 0.000 0.756 130 A CB 0.973 19.606 19.000 -0.611 0.000 1.293 130 A HN 1.494 nan 8.150 nan 0.000 0.395 131 S N 0.726 116.240 115.700 -0.310 0.000 2.538 131 S HA 0.777 5.247 4.470 0.001 0.000 0.288 131 S C -0.688 173.767 174.600 -0.243 0.000 1.108 131 S CA -0.737 57.303 58.200 -0.267 0.000 0.971 131 S CB 1.537 64.633 63.200 -0.174 0.000 1.041 131 S HN 1.134 nan 8.310 nan 0.000 0.483 132 V N 2.778 122.538 119.914 -0.256 0.000 2.427 132 V HA 0.550 4.670 4.120 0.001 0.000 0.286 132 V C -0.164 175.970 176.094 0.066 0.000 1.034 132 V CA -0.610 61.631 62.300 -0.098 0.000 0.893 132 V CB 1.384 33.186 31.823 -0.035 0.000 0.982 132 V HN 0.844 nan 8.190 nan 0.000 0.452 133 V N 3.420 123.477 119.914 0.238 0.000 2.667 133 V HA 0.527 4.648 4.120 0.001 0.000 0.308 133 V C -0.214 176.171 176.094 0.484 0.000 1.048 133 V CA -0.522 61.996 62.300 0.363 0.000 0.928 133 V CB 1.917 33.912 31.823 0.287 0.000 1.004 133 V HN 1.022 nan 8.190 nan 0.000 0.444 134 c N 5.574 124.446 118.600 0.453 0.000 2.482 134 c HA 0.698 5.268 4.570 0.001 0.000 0.317 134 c C -0.754 173.481 174.090 0.242 0.000 1.197 134 c CA -0.548 55.941 56.329 0.267 0.000 1.432 134 c CB 0.379 42.936 42.510 0.077 0.000 2.062 134 c HN 0.959 nan 8.230 nan 0.000 0.471 135 L N 5.549 126.919 121.223 0.244 0.000 2.322 135 L HA 0.673 5.013 4.340 0.001 0.000 0.281 135 L C -1.334 175.679 176.870 0.239 0.000 1.014 135 L CA -0.683 54.340 54.840 0.305 0.000 0.815 135 L CB 1.567 43.891 42.059 0.442 0.000 1.247 135 L HN 0.630 nan 8.230 nan 0.000 0.421 136 L N 5.584 126.926 121.223 0.200 0.000 2.337 136 L HA 0.396 4.736 4.340 0.001 0.000 0.269 136 L C -0.012 177.079 176.870 0.369 0.000 1.018 136 L CA 0.171 55.072 54.840 0.101 0.000 0.876 136 L CB 0.963 42.926 42.059 -0.159 0.000 1.236 136 L HN 0.526 nan 8.230 nan 0.000 0.436 137 N N 2.594 121.525 118.700 0.385 0.000 2.473 137 N HA 0.170 4.911 4.740 0.001 0.000 0.291 137 N C -0.477 175.249 175.510 0.359 0.000 1.083 137 N CA -0.541 52.748 53.050 0.400 0.000 0.951 137 N CB 0.760 39.509 38.487 0.437 0.000 1.164 137 N HN 0.495 nan 8.380 nan 0.000 0.480 138 N N 2.229 121.066 118.700 0.229 0.000 2.637 138 N HA -0.231 4.509 4.740 0.001 0.000 0.287 138 N C -1.255 174.356 175.510 0.170 0.000 1.130 138 N CA 1.124 54.241 53.050 0.112 0.000 0.764 138 N CB -1.140 37.405 38.487 0.097 0.000 0.935 138 N HN 0.431 nan 8.380 nan 0.000 0.558 139 F N -0.683 119.330 119.950 0.105 0.000 2.640 139 F HA 0.833 5.360 4.527 0.001 0.000 0.324 139 F C -0.752 175.212 175.800 0.273 0.000 1.077 139 F CA -1.407 56.632 58.000 0.065 0.000 0.965 139 F CB 1.407 40.300 39.000 -0.178 0.000 1.351 139 F HN 0.058 nan 8.300 nan 0.000 0.487 140 Y N 1.822 122.322 120.300 0.333 0.000 2.424 140 Y HA 0.497 5.047 4.550 0.001 0.000 0.323 140 Y C -3.082 173.109 175.900 0.486 0.000 1.174 140 Y CA -2.060 56.258 58.100 0.363 0.000 1.060 140 Y CB 2.336 40.919 38.460 0.205 0.000 1.314 140 Y HN 0.563 nan 8.280 nan 0.000 0.439 141 P HA 0.221 nan 4.420 nan 0.000 0.279 141 P C -0.400 176.900 177.300 0.000 0.000 1.282 141 P CA -0.144 62.519 63.100 -0.728 0.000 0.788 141 P CB 1.173 32.445 31.700 -0.713 0.000 1.139 142 R N -0.551 119.706 120.500 -0.405 0.000 2.193 142 R HA 0.025 4.366 4.340 0.001 0.000 0.213 142 R C 0.901 177.212 176.300 0.019 0.000 1.055 142 R CA 0.988 56.953 56.100 -0.225 0.000 0.995 142 R CB -1.180 28.385 30.300 -1.225 0.000 0.893 142 R HN 0.292 nan 8.270 nan 0.000 0.459 143 E N 1.504 121.634 120.200 -0.117 0.000 3.435 143 E HA 0.053 4.403 4.350 0.001 0.000 0.255 143 E C -0.449 176.135 176.600 -0.027 0.000 1.445 143 E CA 0.345 56.694 56.400 -0.085 0.000 1.460 143 E CB -0.086 29.533 29.700 -0.136 0.000 1.283 143 E HN 0.500 nan 8.360 nan 0.000 0.423 144 A N 1.222 124.079 122.820 0.062 0.000 2.282 144 A HA 0.652 4.973 4.320 0.001 0.000 0.324 144 A C -0.269 177.293 177.584 -0.038 0.000 1.119 144 A CA -0.681 51.386 52.037 0.049 0.000 0.880 144 A CB 1.165 20.218 19.000 0.089 0.000 1.294 144 A HN 0.207 nan 8.150 nan 0.000 0.493 145 K N 0.028 120.388 120.400 -0.067 0.000 2.422 145 K HA 0.661 4.981 4.320 0.001 0.000 0.251 145 K C -1.979 174.557 176.600 -0.107 0.000 0.933 145 K CA -0.436 55.807 56.287 -0.072 0.000 0.798 145 K CB 2.089 34.556 32.500 -0.056 0.000 1.238 145 K HN 0.455 nan 8.250 nan 0.000 0.428 146 V N 4.002 123.858 119.914 -0.097 0.000 2.709 146 V HA 0.374 4.494 4.120 0.001 0.000 0.308 146 V C -1.263 174.752 176.094 -0.131 0.000 1.062 146 V CA -0.775 61.435 62.300 -0.149 0.000 0.901 146 V CB 1.741 33.468 31.823 -0.159 0.000 1.003 146 V HN 0.890 nan 8.190 nan 0.000 0.425 147 Q N 2.632 122.315 119.800 -0.194 0.000 2.323 147 Q HA 0.561 4.901 4.340 0.001 0.000 0.271 147 Q C -1.848 174.033 176.000 -0.198 0.000 1.048 147 Q CA -0.765 54.969 55.803 -0.116 0.000 0.792 147 Q CB 2.130 30.836 28.738 -0.054 0.000 1.280 147 Q HN 0.625 nan 8.270 nan 0.000 0.441 148 W N 2.005 123.323 121.300 0.030 0.000 2.365 148 W HA 0.470 5.130 4.660 0.001 0.000 0.316 148 W C -0.010 176.523 176.519 0.024 0.000 1.164 148 W CA -0.305 57.069 57.345 0.049 0.000 1.204 148 W CB 1.575 31.078 29.460 0.072 0.000 1.213 148 W HN 0.555 nan 8.180 nan 0.000 0.539 149 K N 3.206 123.805 120.400 0.331 0.000 2.740 149 K HA 0.179 4.499 4.320 0.001 0.000 0.246 149 K C 0.379 177.032 176.600 0.088 0.000 1.021 149 K CA -0.322 56.051 56.287 0.143 0.000 1.021 149 K CB 0.861 33.387 32.500 0.042 0.000 1.233 149 K HN 0.411 nan 8.250 nan 0.000 0.497 150 V N -0.029 119.872 119.914 -0.022 0.000 2.259 150 V HA -0.036 4.084 4.120 0.001 0.000 0.226 150 V C 0.434 176.313 176.094 -0.358 0.000 1.016 150 V CA 1.004 63.099 62.300 -0.342 0.000 1.000 150 V CB -0.143 31.372 31.823 -0.514 0.000 0.647 150 V HN 0.620 nan 8.190 nan 0.000 0.466 151 D N 1.498 121.699 120.400 -0.332 0.000 2.557 151 D HA 0.291 4.931 4.640 0.001 0.000 0.236 151 D C 0.055 176.275 176.300 -0.133 0.000 1.154 151 D CA 0.122 53.995 54.000 -0.211 0.000 0.985 151 D CB -0.675 40.031 40.800 -0.157 0.000 1.010 151 D HN 0.657 nan 8.370 nan 0.000 0.516 152 N N 0.812 119.451 118.700 -0.100 0.000 2.696 152 N HA -0.235 4.506 4.740 0.001 0.000 0.249 152 N C -0.377 175.101 175.510 -0.053 0.000 1.090 152 N CA 0.307 53.320 53.050 -0.062 0.000 0.716 152 N CB -0.361 38.095 38.487 -0.051 0.000 1.020 152 N HN 0.309 nan 8.380 nan 0.000 0.548 153 A N 1.010 123.791 122.820 -0.065 0.000 2.586 153 A HA 0.465 4.785 4.320 0.001 0.000 0.320 153 A C 0.357 177.930 177.584 -0.018 0.000 1.281 153 A CA -0.495 51.512 52.037 -0.050 0.000 0.775 153 A CB 0.643 19.593 19.000 -0.082 0.000 1.122 153 A HN 0.280 nan 8.150 nan 0.000 0.470 154 L N 3.129 124.356 121.223 0.006 0.000 2.737 154 L HA -0.086 4.254 4.340 0.001 0.000 0.275 154 L C 0.734 177.638 176.870 0.057 0.000 1.179 154 L CA -0.179 54.685 54.840 0.040 0.000 0.970 154 L CB -0.057 42.019 42.059 0.027 0.000 1.268 154 L HN 0.670 nan 8.230 nan 0.000 0.485 155 Q N 2.633 122.498 119.800 0.108 0.000 2.839 155 Q HA 0.151 4.491 4.340 0.001 0.000 0.229 155 Q C 0.125 176.178 176.000 0.087 0.000 1.140 155 Q CA 0.226 56.093 55.803 0.107 0.000 1.077 155 Q CB 0.506 29.352 28.738 0.180 0.000 1.335 155 Q HN 0.767 nan 8.270 nan 0.000 0.610 156 S N -3.134 112.609 115.700 0.071 0.000 2.511 156 S HA 0.473 4.943 4.470 0.001 0.000 0.283 156 S C 0.163 174.791 174.600 0.046 0.000 1.078 156 S CA -0.329 57.906 58.200 0.058 0.000 0.994 156 S CB 0.694 63.919 63.200 0.042 0.000 1.171 156 S HN 1.125 nan 8.310 nan 0.000 0.444 157 G N 3.021 111.852 108.800 0.050 0.000 2.249 157 G HA2 -0.310 3.650 3.960 0.001 0.000 0.273 157 G HA3 -0.310 3.650 3.960 0.001 0.000 0.273 157 G C 0.377 175.293 174.900 0.026 0.000 1.036 157 G CA 0.528 45.651 45.100 0.038 0.000 0.824 157 G HN 1.380 nan 8.290 nan 0.000 0.504 158 N N -1.140 117.573 118.700 0.021 0.000 2.118 158 N HA 0.147 4.887 4.740 0.001 0.000 0.226 158 N C 0.721 176.197 175.510 -0.057 0.000 1.305 158 N CA 0.827 53.868 53.050 -0.014 0.000 0.890 158 N CB 0.155 38.632 38.487 -0.017 0.000 1.118 158 N HN 0.823 nan 8.380 nan 0.000 0.511 159 S N -0.336 115.356 115.700 -0.013 0.000 2.786 159 S HA 0.671 5.141 4.470 0.001 0.000 0.307 159 S C -0.603 174.030 174.600 0.055 0.000 1.121 159 S CA -0.514 57.679 58.200 -0.012 0.000 0.975 159 S CB 2.289 65.573 63.200 0.139 0.000 1.220 159 S HN 0.142 nan 8.310 nan 0.000 0.550 160 Q N -0.215 119.645 119.800 0.100 0.000 2.429 160 Q HA 0.308 4.648 4.340 0.001 0.000 0.247 160 Q C -1.894 174.185 176.000 0.132 0.000 0.915 160 Q CA -0.136 55.724 55.803 0.095 0.000 0.971 160 Q CB 1.815 30.586 28.738 0.055 0.000 1.468 160 Q HN 0.815 nan 8.270 nan 0.000 0.439 161 E N 0.884 121.160 120.200 0.126 0.000 2.232 161 E HA 0.748 5.098 4.350 0.001 0.000 0.264 161 E C -1.008 175.658 176.600 0.110 0.000 0.973 161 E CA -0.904 55.576 56.400 0.132 0.000 0.849 161 E CB 2.283 32.057 29.700 0.123 0.000 1.198 161 E HN 0.292 nan 8.360 nan 0.000 0.407 162 S N 0.556 116.328 115.700 0.120 0.000 2.543 162 S HA 0.436 4.906 4.470 0.001 0.000 0.271 162 S C -1.377 173.305 174.600 0.137 0.000 1.148 162 S CA -0.639 57.627 58.200 0.111 0.000 0.914 162 S CB 1.272 64.530 63.200 0.097 0.000 1.096 162 S HN 0.272 nan 8.310 nan 0.000 0.471 163 V N 3.084 123.079 119.914 0.136 0.000 2.960 163 V HA 0.741 4.862 4.120 0.001 0.000 0.315 163 V C 0.598 176.790 176.094 0.163 0.000 1.087 163 V CA -0.702 61.702 62.300 0.173 0.000 0.982 163 V CB 1.966 33.889 31.823 0.167 0.000 1.039 163 V HN 1.011 nan 8.190 nan 0.000 0.437 164 T N -0.749 113.917 114.554 0.186 0.000 2.923 164 T HA 0.591 4.942 4.350 0.001 0.000 0.281 164 T C -0.252 174.562 174.700 0.190 0.000 0.995 164 T CA -0.747 61.440 62.100 0.145 0.000 0.985 164 T CB 1.716 70.644 68.868 0.100 0.000 1.114 164 T HN 0.563 nan 8.240 nan 0.000 0.548 165 E N 0.535 120.802 120.200 0.111 0.000 2.322 165 E HA 0.166 4.517 4.350 0.001 0.000 0.257 165 E C 0.081 176.625 176.600 -0.093 0.000 1.155 165 E CA -0.504 55.951 56.400 0.091 0.000 0.936 165 E CB 0.481 30.221 29.700 0.066 0.000 1.130 165 E HN 0.629 nan 8.360 nan 0.000 0.465 166 Q N 1.597 121.246 119.800 -0.252 0.000 2.244 166 Q HA -0.037 4.304 4.340 0.001 0.000 0.276 166 Q C -0.137 175.764 176.000 -0.165 0.000 1.122 166 Q CA 0.279 55.836 55.803 -0.411 0.000 0.920 166 Q CB 0.192 28.714 28.738 -0.360 0.000 1.186 166 Q HN 0.283 nan 8.270 nan 0.000 0.393 167 D N 2.266 122.578 120.400 -0.147 0.000 2.385 167 D HA -0.019 4.621 4.640 0.001 0.000 0.260 167 D C 0.324 176.621 176.300 -0.006 0.000 1.326 167 D CA 0.123 54.096 54.000 -0.046 0.000 1.023 167 D CB 0.651 41.428 40.800 -0.038 0.000 1.083 167 D HN 0.457 nan 8.370 nan 0.000 0.517 168 S N 3.402 119.151 115.700 0.081 0.000 2.448 168 S HA -0.320 4.150 4.470 0.001 0.000 0.250 168 S C 1.696 176.352 174.600 0.092 0.000 1.088 168 S CA 1.780 60.141 58.200 0.268 0.000 1.058 168 S CB -0.169 63.343 63.200 0.521 0.000 0.873 168 S HN 0.552 nan 8.310 nan 0.000 0.473 169 K N 2.171 122.572 120.400 0.001 0.000 2.218 169 K HA -0.187 4.134 4.320 0.001 0.000 0.205 169 K C 0.566 177.091 176.600 -0.126 0.000 1.046 169 K CA 2.202 58.430 56.287 -0.099 0.000 0.933 169 K CB -0.190 32.282 32.500 -0.047 0.000 0.728 169 K HN 0.617 nan 8.250 nan 0.000 0.454 170 D N -3.683 116.666 120.400 -0.086 0.000 2.619 170 D HA 0.105 4.746 4.640 0.001 0.000 0.300 170 D C -0.392 175.852 176.300 -0.094 0.000 1.502 170 D CA 0.249 54.195 54.000 -0.089 0.000 0.865 170 D CB -0.492 40.270 40.800 -0.063 0.000 1.343 170 D HN -0.008 nan 8.370 nan 0.000 0.447 171 S N -0.108 115.543 115.700 -0.082 0.000 3.521 171 S HA -0.172 4.299 4.470 0.001 0.000 0.328 171 S C 0.466 174.956 174.600 -0.185 0.000 1.165 171 S CA 1.205 59.336 58.200 -0.115 0.000 0.941 171 S CB -1.858 61.283 63.200 -0.098 0.000 0.951 171 S HN 0.842 nan 8.310 nan 0.000 0.539 172 T N -1.177 113.271 114.554 -0.177 0.000 2.927 172 T HA 0.751 5.102 4.350 0.001 0.000 0.281 172 T C -0.031 174.425 174.700 -0.407 0.000 0.998 172 T CA -0.664 61.328 62.100 -0.181 0.000 1.019 172 T CB 1.016 69.841 68.868 -0.072 0.000 1.061 172 T HN 0.162 nan 8.240 nan 0.000 0.518 173 Y N -0.291 119.761 120.300 -0.413 0.000 2.565 173 Y HA 0.659 5.210 4.550 0.001 0.000 0.325 173 Y C 0.733 176.247 175.900 -0.642 0.000 1.221 173 Y CA -0.741 57.023 58.100 -0.559 0.000 1.316 173 Y CB 1.864 39.852 38.460 -0.787 0.000 1.404 173 Y HN 0.775 nan 8.280 nan 0.000 0.527 174 S N 1.038 116.704 115.700 -0.058 0.000 2.543 174 S HA 0.569 5.039 4.470 0.001 0.000 0.273 174 S C -1.876 172.964 174.600 0.399 0.000 1.152 174 S CA -0.741 57.617 58.200 0.262 0.000 0.910 174 S CB 1.646 64.950 63.200 0.173 0.000 1.105 174 S HN 0.571 nan 8.310 nan 0.000 0.465 175 L N 2.531 124.059 121.223 0.509 0.000 2.388 175 L HA 0.904 5.244 4.340 0.001 0.000 0.264 175 L C -1.019 175.994 176.870 0.238 0.000 0.998 175 L CA -0.251 54.788 54.840 0.333 0.000 0.817 175 L CB 2.015 44.257 42.059 0.304 0.000 1.338 175 L HN 0.802 nan 8.230 nan 0.000 0.414 176 S N 1.834 117.653 115.700 0.197 0.000 2.571 176 S HA 0.641 5.112 4.470 0.001 0.000 0.284 176 S C -0.976 173.744 174.600 0.200 0.000 1.128 176 S CA -0.585 57.734 58.200 0.198 0.000 0.970 176 S CB 1.801 65.110 63.200 0.182 0.000 1.039 176 S HN 0.637 nan 8.310 nan 0.000 0.485 177 S N 1.920 117.774 115.700 0.256 0.000 2.478 177 S HA 0.686 5.157 4.470 0.001 0.000 0.312 177 S C -0.781 174.110 174.600 0.486 0.000 1.094 177 S CA -0.335 58.079 58.200 0.357 0.000 1.081 177 S CB 1.206 64.635 63.200 0.381 0.000 1.007 177 S HN 0.808 nan 8.310 nan 0.000 0.475 178 T N 5.694 120.427 114.554 0.298 0.000 2.770 178 T HA 0.399 4.750 4.350 0.001 0.000 0.283 178 T C -0.966 173.630 174.700 -0.175 0.000 0.988 178 T CA -0.461 61.701 62.100 0.103 0.000 0.957 178 T CB 0.808 69.698 68.868 0.036 0.000 0.930 178 T HN 0.523 nan 8.240 nan 0.000 0.443 179 L N 4.864 125.720 121.223 -0.612 0.000 2.272 179 L HA 0.535 4.875 4.340 0.001 0.000 0.289 179 L C -0.424 176.169 176.870 -0.463 0.000 1.032 179 L CA -0.132 54.167 54.840 -0.901 0.000 0.810 179 L CB 0.872 41.833 42.059 -1.830 0.000 1.205 179 L HN 0.654 nan 8.230 nan 0.000 0.422 180 T N 6.323 120.709 114.554 -0.279 0.000 2.807 180 T HA 0.742 5.092 4.350 0.001 0.000 0.279 180 T C -0.513 174.120 174.700 -0.111 0.000 0.993 180 T CA -0.488 61.504 62.100 -0.180 0.000 0.970 180 T CB 1.740 70.536 68.868 -0.120 0.000 0.950 180 T HN 0.450 nan 8.240 nan 0.000 0.441 181 L N -0.229 120.940 121.223 -0.090 0.000 2.568 181 L HA 0.852 5.193 4.340 0.001 0.000 0.257 181 L C 0.303 177.172 176.870 -0.002 0.000 1.024 181 L CA -1.346 53.492 54.840 -0.004 0.000 0.854 181 L CB 0.643 42.755 42.059 0.090 0.000 1.460 181 L HN 0.619 nan 8.230 nan 0.000 0.409 182 S N -0.535 115.188 115.700 0.038 0.000 2.606 182 S HA 0.223 4.693 4.470 0.001 0.000 0.257 182 S C 0.889 175.537 174.600 0.080 0.000 1.327 182 S CA 0.244 58.466 58.200 0.036 0.000 0.984 182 S CB 0.496 63.720 63.200 0.040 0.000 0.941 182 S HN 0.918 nan 8.310 nan 0.000 0.576 183 K N 0.225 120.667 120.400 0.069 0.000 2.148 183 K HA -0.066 4.254 4.320 0.001 0.000 0.204 183 K C 2.145 178.835 176.600 0.150 0.000 1.050 183 K CA 1.087 57.450 56.287 0.127 0.000 0.942 183 K CB -0.796 31.752 32.500 0.080 0.000 0.724 183 K HN 0.724 nan 8.250 nan 0.000 0.446 184 A N 1.850 124.722 122.820 0.087 0.000 1.832 184 A HA -0.162 4.158 4.320 0.001 0.000 0.214 184 A C 1.575 179.187 177.584 0.047 0.000 1.200 184 A CA 1.949 54.017 52.037 0.052 0.000 0.610 184 A CB -0.719 18.299 19.000 0.029 0.000 0.842 184 A HN 0.347 nan 8.150 nan 0.000 0.444 185 D N -1.848 118.594 120.400 0.071 0.000 2.309 185 D HA -0.110 4.530 4.640 0.001 0.000 0.212 185 D C 1.395 177.799 176.300 0.174 0.000 0.968 185 D CA 1.026 55.070 54.000 0.074 0.000 0.882 185 D CB -0.298 40.575 40.800 0.122 0.000 0.918 185 D HN 0.624 nan 8.370 nan 0.000 0.503 186 Y N 1.306 121.656 120.300 0.084 0.000 2.420 186 Y HA -0.016 4.534 4.550 0.001 0.000 0.292 186 Y C 1.727 177.716 175.900 0.149 0.000 1.119 186 Y CA 0.939 59.125 58.100 0.143 0.000 1.229 186 Y CB 0.342 38.815 38.460 0.022 0.000 1.026 186 Y HN -0.182 nan 8.280 nan 0.000 0.554 187 E N 0.412 120.562 120.200 -0.082 0.000 2.170 187 E HA -0.080 4.270 4.350 0.001 0.000 0.191 187 E C 1.879 178.375 176.600 -0.174 0.000 0.981 187 E CA 0.624 56.920 56.400 -0.174 0.000 0.830 187 E CB -0.017 29.642 29.700 -0.068 0.000 0.775 187 E HN 0.492 nan 8.360 nan 0.000 0.470 188 K N 0.236 120.506 120.400 -0.217 0.000 2.044 188 K HA -0.106 4.215 4.320 0.001 0.000 0.210 188 K C 1.060 177.441 176.600 -0.366 0.000 1.049 188 K CA 1.085 57.170 56.287 -0.337 0.000 0.927 188 K CB -0.172 32.009 32.500 -0.532 0.000 0.713 188 K HN 0.208 nan 8.250 nan 0.000 0.443 189 H N 0.120 119.155 119.070 -0.059 0.000 2.546 189 H HA 0.162 4.719 4.556 0.001 0.000 0.365 189 H C 0.905 176.120 175.328 -0.187 0.000 1.220 189 H CA 0.035 56.000 56.048 -0.137 0.000 1.386 189 H CB 1.107 30.758 29.762 -0.187 0.000 1.510 189 H HN -0.041 nan 8.280 nan 0.000 0.591 190 K N 0.669 120.997 120.400 -0.120 0.000 2.367 190 K HA 0.133 4.453 4.320 0.001 0.000 0.198 190 K C 0.564 177.008 176.600 -0.261 0.000 1.132 190 K CA 0.156 56.349 56.287 -0.158 0.000 0.941 190 K CB 0.703 33.135 32.500 -0.112 0.000 1.052 190 K HN 0.271 nan 8.250 nan 0.000 0.507 191 V N 0.813 120.492 119.914 -0.392 0.000 2.769 191 V HA 0.495 4.616 4.120 0.001 0.000 0.312 191 V C -1.758 173.899 176.094 -0.727 0.000 1.058 191 V CA -0.876 61.173 62.300 -0.418 0.000 0.952 191 V CB 1.518 33.204 31.823 -0.228 0.000 1.019 191 V HN 0.194 nan 8.190 nan 0.000 0.445 192 Y N 4.318 124.519 120.300 -0.165 0.000 2.333 192 Y HA 0.752 5.303 4.550 0.001 0.000 0.324 192 Y C 0.316 176.392 175.900 0.293 0.000 1.033 192 Y CA -0.120 58.068 58.100 0.146 0.000 1.224 192 Y CB 1.738 40.377 38.460 0.299 0.000 1.120 192 Y HN 0.881 nan 8.280 nan 0.000 0.457 193 A N 1.542 124.536 122.820 0.290 0.000 2.312 193 A HA 0.710 5.030 4.320 0.001 0.000 0.328 193 A C -0.829 176.731 177.584 -0.040 0.000 1.158 193 A CA -0.584 51.534 52.037 0.134 0.000 0.821 193 A CB 0.952 19.969 19.000 0.029 0.000 1.170 193 A HN 0.844 nan 8.150 nan 0.000 0.490 194 c N 2.291 120.748 118.600 -0.238 0.000 2.534 194 c HA 0.531 5.102 4.570 0.001 0.000 0.309 194 c C -0.252 173.632 174.090 -0.344 0.000 1.072 194 c CA -0.448 55.528 56.329 -0.588 0.000 1.441 194 c CB -0.886 41.209 42.510 -0.691 0.000 1.906 194 c HN 0.941 nan 8.230 nan 0.000 0.429 195 E N 3.200 123.225 120.200 -0.291 0.000 2.259 195 E HA 0.539 4.889 4.350 0.001 0.000 0.281 195 E C -0.998 175.480 176.600 -0.204 0.000 1.027 195 E CA -0.173 56.112 56.400 -0.192 0.000 0.838 195 E CB 1.291 30.912 29.700 -0.132 0.000 1.066 195 E HN 0.606 nan 8.360 nan 0.000 0.401 196 V N 4.391 124.203 119.914 -0.170 0.000 2.380 196 V HA 0.209 4.329 4.120 0.001 0.000 0.286 196 V C -0.067 175.958 176.094 -0.116 0.000 1.015 196 V CA -0.764 61.435 62.300 -0.168 0.000 0.834 196 V CB 1.426 33.128 31.823 -0.201 0.000 1.009 196 V HN 0.801 nan 8.190 nan 0.000 0.428 197 T N 1.382 115.881 114.554 -0.092 0.000 2.829 197 T HA 0.780 5.130 4.350 0.001 0.000 0.282 197 T C -0.739 173.955 174.700 -0.009 0.000 0.990 197 T CA -0.548 61.520 62.100 -0.053 0.000 1.028 197 T CB 1.585 70.418 68.868 -0.057 0.000 0.951 197 T HN 0.839 nan 8.240 nan 0.000 0.460 198 H N 0.951 119.954 119.070 -0.111 0.000 3.079 198 H HA 0.274 4.830 4.556 0.001 0.000 0.356 198 H C 0.936 176.230 175.328 -0.057 0.000 1.221 198 H CA -0.618 55.367 56.048 -0.104 0.000 1.185 198 H CB 1.931 31.603 29.762 -0.150 0.000 1.882 198 H HN 0.719 nan 8.280 nan 0.000 0.543 199 Q N 2.112 121.556 119.800 -0.594 0.000 2.443 199 Q HA -0.019 4.322 4.340 0.001 0.000 0.213 199 Q C 0.973 176.904 176.000 -0.115 0.000 0.982 199 Q CA 1.492 57.110 55.803 -0.309 0.000 0.894 199 Q CB 0.138 28.695 28.738 -0.301 0.000 0.947 199 Q HN 0.698 nan 8.270 nan 0.000 0.480 200 G N 0.902 109.761 108.800 0.098 0.000 2.744 200 G HA2 0.161 4.122 3.960 0.001 0.000 0.211 200 G HA3 0.161 4.122 3.960 0.001 0.000 0.211 200 G C 0.322 175.317 174.900 0.158 0.000 1.146 200 G CA -0.334 44.925 45.100 0.265 0.000 0.787 200 G HN 0.195 nan 8.290 nan 0.000 0.534 201 L N 2.200 123.502 121.223 0.130 0.000 2.255 201 L HA 0.216 4.557 4.340 0.001 0.000 0.289 201 L C 1.621 178.499 176.870 0.014 0.000 1.046 201 L CA -0.489 54.381 54.840 0.049 0.000 0.816 201 L CB 1.793 43.867 42.059 0.025 0.000 1.197 201 L HN 0.152 nan 8.230 nan 0.000 0.427 202 S N 0.650 116.354 115.700 0.007 0.000 2.571 202 S HA -0.052 4.419 4.470 0.001 0.000 0.245 202 S C 0.562 175.154 174.600 -0.014 0.000 0.976 202 S CA 0.399 58.597 58.200 -0.004 0.000 0.954 202 S CB -0.481 62.717 63.200 -0.003 0.000 0.756 202 S HN 0.758 nan 8.310 nan 0.000 0.535 203 S N -1.251 114.439 115.700 -0.017 0.000 2.580 203 S HA 0.496 4.966 4.470 0.001 0.000 0.281 203 S C -3.642 170.938 174.600 -0.034 0.000 1.129 203 S CA -1.518 56.666 58.200 -0.026 0.000 0.862 203 S CB 0.357 63.542 63.200 -0.025 0.000 1.090 203 S HN 0.006 nan 8.310 nan 0.000 0.451 204 P HA 0.188 nan 4.420 nan 0.000 0.257 204 P C -0.144 177.118 177.300 -0.064 0.000 1.189 204 P CA -0.084 62.983 63.100 -0.055 0.000 0.780 204 P CB 0.313 31.979 31.700 -0.055 0.000 0.772 205 V N 4.364 124.231 119.914 -0.078 0.000 2.607 205 V HA 0.390 4.510 4.120 0.001 0.000 0.289 205 V C -0.247 175.783 176.094 -0.105 0.000 1.053 205 V CA 0.385 62.632 62.300 -0.089 0.000 0.996 205 V CB 1.089 32.849 31.823 -0.106 0.000 0.995 205 V HN 0.452 nan 8.190 nan 0.000 0.476 206 T N 6.472 120.971 114.554 -0.093 0.000 2.809 206 T HA 0.486 4.836 4.350 0.001 0.000 0.284 206 T C -0.725 173.926 174.700 -0.081 0.000 0.992 206 T CA -0.474 61.570 62.100 -0.094 0.000 0.957 206 T CB 1.264 70.091 68.868 -0.068 0.000 0.942 206 T HN 0.750 nan 8.240 nan 0.000 0.439 207 K N 2.406 122.750 120.400 -0.094 0.000 2.221 207 K HA 0.780 5.100 4.320 0.001 0.000 0.258 207 K C -0.696 175.919 176.600 0.024 0.000 0.944 207 K CA -0.375 55.878 56.287 -0.057 0.000 0.823 207 K CB 1.099 33.535 32.500 -0.107 0.000 1.113 207 K HN 0.778 nan 8.250 nan 0.000 0.431 208 S N 2.148 117.915 115.700 0.112 0.000 2.597 208 S HA 0.638 5.108 4.470 0.001 0.000 0.274 208 S C -1.075 173.743 174.600 0.363 0.000 1.132 208 S CA -1.125 57.240 58.200 0.276 0.000 0.835 208 S CB 0.190 63.494 63.200 0.173 0.000 1.092 208 S HN 0.496 nan 8.310 nan 0.000 0.457 209 F N 0.139 120.181 119.950 0.153 0.000 2.740 209 F HA 0.829 5.356 4.527 0.001 0.000 0.357 209 F C -0.715 175.186 175.800 0.169 0.000 1.141 209 F CA -1.228 56.858 58.000 0.143 0.000 1.044 209 F CB 1.054 40.148 39.000 0.157 0.000 1.430 209 F HN 0.531 nan 8.300 nan 0.000 0.518 210 N N 1.266 119.918 118.700 -0.079 0.000 2.354 210 N HA 0.636 5.376 4.740 0.001 0.000 0.287 210 N C -1.268 174.169 175.510 -0.120 0.000 1.016 210 N CA -0.483 52.461 53.050 -0.177 0.000 0.871 210 N CB 2.060 40.522 38.487 -0.042 0.000 1.299 210 N HN 0.686 nan 8.380 nan 0.000 0.482 211 R N 0.000 120.393 120.500 -0.179 0.000 2.786 211 R HA 0.000 4.340 4.340 0.001 0.000 0.208 211 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 211 R CB 0.000 30.385 30.300 0.142 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535