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 1gm7_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGXPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQTA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.532 174.600 -0.114 0.000 1.055 3 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 3 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 4 S N 0.556 116.177 115.700 -0.131 0.000 2.474 4 S HA -0.015 4.457 4.470 0.002 0.000 0.235 4 S C 1.547 175.829 174.600 -0.529 0.000 0.997 4 S CA 1.244 59.300 58.200 -0.240 0.000 0.949 4 S CB -0.780 62.346 63.200 -0.124 0.000 0.766 4 S HN 0.687 nan 8.310 nan 0.000 0.517 5 S N 1.237 116.762 115.700 -0.291 0.000 2.406 5 S HA 0.044 4.515 4.470 0.002 0.000 0.228 5 S C 0.762 175.236 174.600 -0.211 0.000 1.020 5 S CA 0.443 58.515 58.200 -0.213 0.000 0.965 5 S CB -0.260 62.926 63.200 -0.024 0.000 0.798 5 S HN 0.748 nan 8.310 nan 0.000 0.488 6 E N 0.680 120.779 120.200 -0.169 0.000 2.360 6 E HA 0.291 4.642 4.350 0.002 0.000 0.269 6 E C -1.045 175.523 176.600 -0.054 0.000 1.022 6 E CA 0.051 56.403 56.400 -0.079 0.000 0.887 6 E CB 0.409 30.074 29.700 -0.058 0.000 0.990 6 E HN 0.242 nan 8.360 nan 0.000 0.426 7 I N 4.676 125.239 120.570 -0.012 0.000 2.447 7 I HA 0.255 4.426 4.170 0.002 0.000 0.287 7 I C -0.344 175.789 176.117 0.027 0.000 1.023 7 I CA -0.714 60.596 61.300 0.017 0.000 1.083 7 I CB 1.697 39.702 38.000 0.008 0.000 1.245 7 I HN 0.352 nan 8.210 nan 0.000 0.434 8 K N 7.316 127.768 120.400 0.086 0.000 2.185 8 K HA 0.673 4.994 4.320 0.002 0.000 0.269 8 K C -1.219 175.488 176.600 0.179 0.000 0.987 8 K CA -0.466 55.886 56.287 0.110 0.000 0.865 8 K CB 1.263 33.808 32.500 0.075 0.000 1.090 8 K HN 0.561 nan 8.250 nan 0.000 0.450 9 I N 4.495 125.137 120.570 0.120 0.000 2.389 9 I HA 0.264 4.435 4.170 0.002 0.000 0.288 9 I C -0.946 175.249 176.117 0.130 0.000 0.999 9 I CA -1.108 60.263 61.300 0.117 0.000 1.129 9 I CB 2.013 40.053 38.000 0.066 0.000 1.288 9 I HN 0.257 nan 8.210 nan 0.000 0.444 10 V N 6.668 126.694 119.914 0.186 0.000 2.487 10 V HA 0.488 4.609 4.120 0.002 0.000 0.298 10 V C -0.088 176.098 176.094 0.153 0.000 1.028 10 V CA -0.721 61.673 62.300 0.157 0.000 0.860 10 V CB 1.931 33.867 31.823 0.188 0.000 0.991 10 V HN 0.654 nan 8.190 nan 0.000 0.427 11 R N 2.608 123.166 120.500 0.097 0.000 2.407 11 R HA 0.478 4.819 4.340 0.002 0.000 0.303 11 R C -0.520 175.836 176.300 0.092 0.000 0.981 11 R CA -0.729 55.424 56.100 0.089 0.000 0.905 11 R CB 1.622 31.943 30.300 0.035 0.000 1.099 11 R HN 0.918 nan 8.270 nan 0.000 0.459 12 D N 0.931 121.408 120.400 0.127 0.000 2.478 12 D HA -0.021 4.620 4.640 0.002 0.000 0.274 12 D C 0.265 176.602 176.300 0.061 0.000 1.234 12 D CA -0.363 53.700 54.000 0.105 0.000 1.069 12 D CB 0.495 41.389 40.800 0.157 0.000 1.113 12 D HN 0.451 nan 8.370 nan 0.000 0.571 13 E N -1.839 118.382 120.200 0.035 0.000 2.478 13 E HA -0.095 4.256 4.350 0.002 0.000 0.198 13 E C 0.373 176.832 176.600 -0.235 0.000 1.046 13 E CA 0.573 56.920 56.400 -0.089 0.000 0.870 13 E CB -0.256 29.364 29.700 -0.134 0.000 0.818 13 E HN 0.416 nan 8.360 nan 0.000 0.527 14 Y N -0.071 120.237 120.300 0.014 0.000 2.507 14 Y HA 0.273 4.825 4.550 0.002 0.000 0.254 14 Y C 1.053 176.954 175.900 0.001 0.000 1.171 14 Y CA 0.122 58.226 58.100 0.007 0.000 1.238 14 Y CB 0.953 39.418 38.460 0.008 0.000 1.148 14 Y HN 0.030 nan 8.280 nan 0.000 0.525 18 H N 1.892 120.904 119.070 -0.097 0.000 2.589 18 H HA 0.379 4.936 4.556 0.002 0.000 0.335 18 H C -0.322 174.844 175.328 -0.270 0.000 1.019 18 H CA -0.524 55.405 56.048 -0.198 0.000 1.213 18 H CB 2.037 31.750 29.762 -0.083 0.000 1.472 18 H HN 0.237 nan 8.280 nan 0.000 0.508 19 I N 4.157 124.510 120.570 -0.362 0.000 2.359 19 I HA 0.175 4.346 4.170 0.002 0.000 0.294 19 I C -0.387 175.409 176.117 -0.534 0.000 0.987 19 I CA -0.671 60.445 61.300 -0.307 0.000 1.225 19 I CB 0.526 38.368 38.000 -0.263 0.000 1.366 19 I HN 0.445 nan 8.210 nan 0.000 0.466 20 Y N 4.553 124.832 120.300 -0.035 0.000 2.328 20 Y HA 0.726 5.277 4.550 0.002 0.000 0.333 20 Y C 0.355 176.236 175.900 -0.032 0.000 0.958 20 Y CA -0.596 57.485 58.100 -0.031 0.000 1.167 20 Y CB 1.857 40.303 38.460 -0.023 0.000 1.151 20 Y HN 0.720 nan 8.280 nan 0.000 0.470 21 A N 2.284 125.143 122.820 0.066 0.000 2.602 21 A HA 0.543 4.864 4.320 0.002 0.000 0.290 21 A C -0.682 176.926 177.584 0.041 0.000 1.114 21 A CA -1.051 51.015 52.037 0.048 0.000 0.683 21 A CB 1.111 20.149 19.000 0.063 0.000 1.281 21 A HN 0.824 nan 8.150 nan 0.000 0.416 22 N N -0.293 118.418 118.700 0.019 0.000 2.205 22 N HA 0.217 4.958 4.740 0.002 0.000 0.201 22 N C -0.906 174.640 175.510 0.062 0.000 1.128 22 N CA 0.432 53.494 53.050 0.020 0.000 0.867 22 N CB 0.703 39.173 38.487 -0.028 0.000 0.996 22 N HN 0.775 nan 8.380 nan 0.000 0.503 23 D N -2.673 117.805 120.400 0.130 0.000 2.596 23 D HA 0.197 4.838 4.640 0.002 0.000 0.262 23 D C 0.421 176.887 176.300 0.276 0.000 1.210 23 D CA -0.638 53.484 54.000 0.203 0.000 0.873 23 D CB 0.606 41.542 40.800 0.227 0.000 1.408 23 D HN -0.280 nan 8.370 nan 0.000 0.441 24 T N -0.563 114.168 114.554 0.296 0.000 2.708 24 T HA -0.122 4.229 4.350 0.002 0.000 0.266 24 T C 1.188 176.169 174.700 0.469 0.000 1.037 24 T CA 1.638 63.963 62.100 0.374 0.000 1.146 24 T CB -0.563 68.498 68.868 0.322 0.000 0.865 24 T HN 0.555 nan 8.240 nan 0.000 0.435 25 W N 1.446 122.888 121.300 0.238 0.000 2.358 25 W HA -0.163 4.499 4.660 0.003 0.000 0.303 25 W C 2.145 178.753 176.519 0.148 0.000 1.208 25 W CA 1.432 58.886 57.345 0.182 0.000 1.274 25 W CB -0.465 29.032 29.460 0.061 0.000 1.138 25 W HN 0.421 nan 8.180 nan 0.000 0.515 26 H N -0.607 118.666 119.070 0.339 0.000 2.389 26 H HA -0.159 4.398 4.556 0.002 0.000 0.299 26 H C 1.943 177.260 175.328 -0.019 0.000 1.081 26 H CA 2.025 58.115 56.048 0.071 0.000 1.345 26 H CB -0.680 29.156 29.762 0.124 0.000 1.393 26 H HN 0.165 nan 8.280 nan 0.000 0.520 27 L N -0.404 120.888 121.223 0.116 0.000 2.017 27 L HA -0.123 4.218 4.340 0.002 0.000 0.208 27 L C 1.468 178.201 176.870 -0.229 0.000 1.073 27 L CA 1.606 56.380 54.840 -0.111 0.000 0.745 27 L CB -0.553 41.375 42.059 -0.217 0.000 0.894 27 L HN 0.141 nan 8.230 nan 0.000 0.432 28 F N -2.185 117.804 119.950 0.065 0.000 2.407 28 F HA -0.149 4.378 4.527 0.001 0.000 0.299 28 F C 2.243 178.000 175.800 -0.071 0.000 1.097 28 F CA 1.214 59.261 58.000 0.079 0.000 1.422 28 F CB -0.755 38.318 39.000 0.121 0.000 1.067 28 F HN 0.156 nan 8.300 nan 0.000 0.539 29 Y N 0.940 121.076 120.300 -0.274 0.000 2.145 29 Y HA -0.099 4.452 4.550 0.003 0.000 0.286 29 Y C 2.452 178.206 175.900 -0.244 0.000 1.145 29 Y CA 1.434 59.272 58.100 -0.437 0.000 1.148 29 Y CB -0.950 36.998 38.460 -0.853 0.000 0.981 29 Y HN 0.007 nan 8.280 nan 0.000 0.507 30 G N -0.632 108.226 108.800 0.096 0.000 2.440 30 G HA2 -0.344 3.617 3.960 0.002 0.000 0.218 30 G HA3 -0.344 3.617 3.960 0.002 0.000 0.218 30 G C 1.626 176.534 174.900 0.014 0.000 1.154 30 G CA 1.052 46.182 45.100 0.049 0.000 0.767 30 G HN 0.504 nan 8.290 nan 0.000 0.552 31 Y N 2.240 122.411 120.300 -0.215 0.000 2.097 31 Y HA -0.095 4.455 4.550 0.001 0.000 0.282 31 Y C 2.780 178.391 175.900 -0.482 0.000 1.152 31 Y CA 1.273 59.206 58.100 -0.277 0.000 1.136 31 Y CB -0.958 37.386 38.460 -0.194 0.000 0.975 31 Y HN 0.138 nan 8.280 nan 0.000 0.498 32 G N -1.272 107.132 108.800 -0.659 0.000 2.442 32 G HA2 -0.360 3.601 3.960 0.002 0.000 0.219 32 G HA3 -0.360 3.601 3.960 0.002 0.000 0.219 32 G C 1.721 176.313 174.900 -0.513 0.000 1.141 32 G CA 0.951 45.445 45.100 -1.011 0.000 0.763 32 G HN 0.541 nan 8.290 nan 0.000 0.554 33 Y N 1.691 121.718 120.300 -0.454 0.000 2.097 33 Y HA -0.214 4.337 4.550 0.002 0.000 0.282 33 Y C 2.945 178.644 175.900 -0.336 0.000 1.152 33 Y CA 2.342 60.246 58.100 -0.327 0.000 1.136 33 Y CB -0.316 38.008 38.460 -0.228 0.000 0.975 33 Y HN 0.126 nan 8.280 nan 0.000 0.498 34 V N -3.032 116.805 119.914 -0.128 0.000 2.626 34 V HA -0.150 3.971 4.120 0.002 0.000 0.252 34 V C 2.010 177.958 176.094 -0.243 0.000 1.067 34 V CA 1.519 63.689 62.300 -0.216 0.000 1.081 34 V CB -1.327 30.442 31.823 -0.090 0.000 0.686 34 V HN 0.255 nan 8.190 nan 0.000 0.468 35 V N 1.229 121.012 119.914 -0.219 0.000 2.358 35 V HA -0.145 3.976 4.120 0.002 0.000 0.246 35 V C 3.112 179.064 176.094 -0.237 0.000 1.047 35 V CA 2.224 64.403 62.300 -0.201 0.000 1.035 35 V CB -1.172 30.488 31.823 -0.272 0.000 0.658 35 V HN 0.651 nan 8.190 nan 0.000 0.452 36 A N -0.989 121.641 122.820 -0.316 0.000 2.015 36 A HA -0.251 4.070 4.320 0.002 0.000 0.219 36 A C 2.158 179.612 177.584 -0.216 0.000 1.163 36 A CA 1.666 53.581 52.037 -0.205 0.000 0.646 36 A CB -0.379 18.532 19.000 -0.147 0.000 0.806 36 A HN 0.647 nan 8.150 nan 0.000 0.448 37 Q N -0.679 118.766 119.800 -0.591 0.000 2.083 37 Q HA -0.140 4.201 4.340 0.002 0.000 0.198 37 Q C 1.139 176.986 176.000 -0.254 0.000 0.969 37 Q CA 1.427 56.815 55.803 -0.692 0.000 0.838 37 Q CB -0.096 28.061 28.738 -0.969 0.000 0.900 37 Q HN 0.569 nan 8.270 nan 0.000 0.436 38 D N -0.582 119.701 120.400 -0.195 0.000 2.240 38 D HA 0.011 4.652 4.640 0.002 0.000 0.206 38 D C 0.811 177.098 176.300 -0.021 0.000 0.963 38 D CA 0.702 54.648 54.000 -0.089 0.000 0.863 38 D CB 0.478 41.230 40.800 -0.081 0.000 0.973 38 D HN -0.014 nan 8.370 nan 0.000 0.501 39 R N 0.531 121.023 120.500 -0.013 0.000 2.637 39 R HA 0.152 4.493 4.340 0.002 0.000 0.446 39 R C 1.175 177.517 176.300 0.070 0.000 1.024 39 R CA -0.226 55.893 56.100 0.032 0.000 1.080 39 R CB -0.097 30.210 30.300 0.013 0.000 1.421 39 R HN 0.066 nan 8.270 nan 0.000 0.593 40 L N 0.300 121.600 121.223 0.128 0.000 2.042 40 L HA -0.055 4.286 4.340 0.002 0.000 0.210 40 L C 1.786 178.837 176.870 0.301 0.000 1.076 40 L CA 1.808 56.781 54.840 0.222 0.000 0.749 40 L CB -0.508 41.744 42.059 0.321 0.000 0.893 40 L HN 0.186 nan 8.230 nan 0.000 0.432 41 F N 0.040 120.043 119.950 0.088 0.000 2.113 41 F HA -0.237 4.289 4.527 -0.002 0.000 0.297 41 F C 2.700 178.451 175.800 -0.082 0.000 1.103 41 F CA 2.075 59.968 58.000 -0.178 0.000 1.248 41 F CB -0.432 38.318 39.000 -0.416 0.000 0.999 41 F HN 0.314 nan 8.300 nan 0.000 0.475 42 Q N -0.385 119.418 119.800 0.005 0.000 2.061 42 Q HA -0.243 4.098 4.340 0.002 0.000 0.204 42 Q C 2.102 178.073 176.000 -0.049 0.000 0.984 42 Q CA 2.019 57.792 55.803 -0.051 0.000 0.846 42 Q CB -0.114 28.641 28.738 0.029 0.000 0.902 42 Q HN 0.325 nan 8.270 nan 0.000 0.421 43 M N 0.274 119.900 119.600 0.043 0.000 2.175 43 M HA -0.127 4.355 4.480 0.002 0.000 0.264 43 M C 2.020 178.509 176.300 0.316 0.000 1.063 43 M CA 1.454 56.849 55.300 0.159 0.000 1.119 43 M CB -0.947 31.695 32.600 0.070 0.000 1.377 43 M HN 0.243 nan 8.290 nan 0.000 0.415 44 E N 0.754 121.105 120.200 0.251 0.000 2.058 44 E HA -0.166 4.185 4.350 0.002 0.000 0.194 44 E C 1.857 178.425 176.600 -0.054 0.000 0.997 44 E CA 1.532 58.064 56.400 0.219 0.000 0.801 44 E CB -0.053 29.810 29.700 0.271 0.000 0.746 44 E HN 0.233 nan 8.360 nan 0.000 0.450 45 M N -0.001 119.422 119.600 -0.297 0.000 2.254 45 M HA 0.082 4.564 4.480 0.002 0.000 0.265 45 M C 2.236 178.421 176.300 -0.192 0.000 1.066 45 M CA 1.411 56.497 55.300 -0.356 0.000 1.123 45 M CB -1.227 31.019 32.600 -0.591 0.000 1.388 45 M HN 0.281 nan 8.290 nan 0.000 0.425 46 A N 0.045 122.807 122.820 -0.097 0.000 1.930 46 A HA -0.170 4.151 4.320 0.002 0.000 0.217 46 A C 2.380 179.938 177.584 -0.042 0.000 1.175 46 A CA 1.703 53.715 52.037 -0.042 0.000 0.627 46 A CB -0.652 18.359 19.000 0.018 0.000 0.815 46 A HN 0.468 nan 8.150 nan 0.000 0.443 47 R N -0.266 120.218 120.500 -0.026 0.000 2.073 47 R HA -0.130 4.211 4.340 0.002 0.000 0.234 47 R C 2.328 178.535 176.300 -0.155 0.000 1.134 47 R CA 1.733 57.739 56.100 -0.158 0.000 0.952 47 R CB -0.266 29.798 30.300 -0.393 0.000 0.850 47 R HN 0.504 nan 8.270 nan 0.000 0.433 48 R N -0.284 120.135 120.500 -0.136 0.000 2.120 48 R HA -0.026 4.315 4.340 0.002 0.000 0.234 48 R C 2.389 178.675 176.300 -0.023 0.000 1.123 48 R CA 1.600 57.634 56.100 -0.110 0.000 0.975 48 R CB -0.088 30.113 30.300 -0.166 0.000 0.866 48 R HN 0.210 nan 8.270 nan 0.000 0.446 49 S N 0.054 115.744 115.700 -0.016 0.000 2.383 49 S HA -0.109 4.362 4.470 0.002 0.000 0.227 49 S C 2.069 176.718 174.600 0.082 0.000 1.026 49 S CA 1.787 60.078 58.200 0.151 0.000 0.981 49 S CB -0.179 63.054 63.200 0.054 0.000 0.818 49 S HN 0.563 nan 8.310 nan 0.000 0.472 50 T N -0.177 114.332 114.554 -0.074 0.000 3.055 50 T HA 0.082 4.433 4.350 0.002 0.000 0.265 50 T C 1.375 175.908 174.700 -0.279 0.000 1.111 50 T CA 0.629 62.606 62.100 -0.205 0.000 1.118 50 T CB -0.145 68.580 68.868 -0.239 0.000 0.909 50 T HN 0.354 nan 8.240 nan 0.000 0.501 51 Q N 0.322 120.034 119.800 -0.148 0.000 2.217 51 Q HA 0.370 4.711 4.340 0.002 0.000 0.217 51 Q C 1.046 177.046 176.000 -0.001 0.000 0.844 51 Q CA 0.057 55.828 55.803 -0.055 0.000 0.957 51 Q CB 0.879 29.619 28.738 0.002 0.000 1.127 51 Q HN 0.672 nan 8.270 nan 0.000 0.503 52 G N 2.289 111.076 108.800 -0.022 0.000 2.289 52 G HA2 -0.248 3.713 3.960 0.002 0.000 0.280 52 G HA3 -0.248 3.713 3.960 0.002 0.000 0.280 52 G C 0.329 175.248 174.900 0.033 0.000 1.089 52 G CA 0.690 45.787 45.100 -0.005 0.000 0.939 52 G HN 0.360 nan 8.290 nan 0.000 0.499 53 T N -3.669 110.900 114.554 0.025 0.000 3.380 53 T HA 0.486 4.837 4.350 0.002 0.000 0.289 53 T C 1.617 176.280 174.700 -0.062 0.000 1.012 53 T CA 0.583 62.671 62.100 -0.021 0.000 0.944 53 T CB 0.868 69.701 68.868 -0.058 0.000 1.172 53 T HN 0.391 nan 8.240 nan 0.000 0.502 54 V N 1.159 121.067 119.914 -0.009 0.000 2.488 54 V HA 0.041 4.162 4.120 0.002 0.000 0.246 54 V C 3.103 179.110 176.094 -0.145 0.000 1.046 54 V CA 1.823 64.033 62.300 -0.150 0.000 1.053 54 V CB -1.079 30.617 31.823 -0.211 0.000 0.679 54 V HN 0.716 nan 8.190 nan 0.000 0.458 55 A N -0.082 122.758 122.820 0.034 0.000 2.019 55 A HA -0.274 4.047 4.320 0.002 0.000 0.219 55 A C 2.252 179.830 177.584 -0.011 0.000 1.164 55 A CA 1.878 53.959 52.037 0.073 0.000 0.644 55 A CB -0.528 18.554 19.000 0.137 0.000 0.805 55 A HN 0.652 nan 8.150 nan 0.000 0.449 56 E N 0.137 120.301 120.200 -0.061 0.000 2.160 56 E HA -0.173 4.178 4.350 0.002 0.000 0.195 56 E C 1.696 178.211 176.600 -0.142 0.000 0.991 56 E CA 1.981 58.328 56.400 -0.088 0.000 0.810 56 E CB -0.112 29.525 29.700 -0.105 0.000 0.742 56 E HN 0.606 nan 8.360 nan 0.000 0.466 57 V N -2.434 117.336 119.914 -0.240 0.000 3.379 57 V HA 0.133 4.254 4.120 0.002 0.000 0.249 57 V C 1.799 177.829 176.094 -0.106 0.000 1.184 57 V CA 0.208 62.332 62.300 -0.293 0.000 1.106 57 V CB 0.088 31.431 31.823 -0.801 0.000 0.826 57 V HN 0.156 nan 8.190 nan 0.000 0.465 58 L N 1.222 122.378 121.223 -0.112 0.000 2.664 58 L HA 0.696 5.037 4.340 0.002 0.000 0.233 58 L C 1.225 178.183 176.870 0.147 0.000 1.113 58 L CA 0.585 55.419 54.840 -0.009 0.000 0.896 58 L CB -0.045 41.829 42.059 -0.308 0.000 1.163 58 L HN 0.650 nan 8.230 nan 0.000 0.497 59 G N 1.806 110.681 108.800 0.125 0.000 2.660 59 G HA2 -0.272 3.689 3.960 0.002 0.000 0.247 59 G HA3 -0.272 3.689 3.960 0.002 0.000 0.247 59 G C 0.507 175.519 174.900 0.186 0.000 1.328 59 G CA 0.028 45.215 45.100 0.144 0.000 0.884 59 G HN 0.317 nan 8.290 nan 0.000 0.531 60 K N -0.719 119.752 120.400 0.119 0.000 2.281 60 K HA -0.091 4.230 4.320 0.002 0.000 0.203 60 K C 1.323 177.952 176.600 0.048 0.000 1.046 60 K CA 2.215 58.550 56.287 0.080 0.000 0.938 60 K CB -0.101 32.426 32.500 0.045 0.000 0.737 60 K HN 0.325 nan 8.250 nan 0.000 0.458 61 D N 0.309 120.726 120.400 0.028 0.000 2.310 61 D HA -0.085 4.556 4.640 0.002 0.000 0.212 61 D C 0.567 176.607 176.300 -0.432 0.000 0.965 61 D CA 0.880 54.759 54.000 -0.202 0.000 0.879 61 D CB -0.046 40.585 40.800 -0.281 0.000 0.921 61 D HN 0.336 nan 8.370 nan 0.000 0.510 62 F N -0.600 119.373 119.950 0.039 0.000 2.639 62 F HA 0.122 4.648 4.527 -0.003 0.000 0.302 62 F C 1.853 177.731 175.800 0.130 0.000 1.097 62 F CA -0.210 57.837 58.000 0.079 0.000 1.294 62 F CB 0.255 39.268 39.000 0.022 0.000 1.027 62 F HN -0.223 nan 8.300 nan 0.000 0.550 63 V N 0.382 120.396 119.914 0.168 0.000 2.307 63 V HA -0.291 3.830 4.120 0.002 0.000 0.245 63 V C 2.587 178.741 176.094 0.100 0.000 1.045 63 V CA 2.004 64.377 62.300 0.121 0.000 1.024 63 V CB -0.397 31.466 31.823 0.068 0.000 0.651 63 V HN 0.309 nan 8.190 nan 0.000 0.449 64 K N -0.209 120.237 120.400 0.076 0.000 2.032 64 K HA -0.257 4.064 4.320 0.002 0.000 0.209 64 K C 2.144 178.786 176.600 0.071 0.000 1.048 64 K CA 2.125 58.444 56.287 0.053 0.000 0.927 64 K CB -0.409 32.110 32.500 0.031 0.000 0.712 64 K HN 0.359 nan 8.250 nan 0.000 0.441 65 F N 2.352 122.310 119.950 0.013 0.000 2.043 65 F HA -0.289 4.239 4.527 0.003 0.000 0.297 65 F C 1.746 177.574 175.800 0.046 0.000 1.121 65 F CA 2.192 60.218 58.000 0.043 0.000 1.199 65 F CB -0.429 38.639 39.000 0.114 0.000 0.968 65 F HN 0.154 nan 8.300 nan 0.000 0.478 66 D N 0.429 120.866 120.400 0.062 0.000 2.123 66 D HA -0.175 4.466 4.640 0.002 0.000 0.196 66 D C 2.215 178.446 176.300 -0.115 0.000 0.992 66 D CA 1.529 55.501 54.000 -0.047 0.000 0.833 66 D CB -0.331 40.532 40.800 0.104 0.000 0.954 66 D HN 0.389 nan 8.370 nan 0.000 0.455 67 K N 0.377 120.742 120.400 -0.058 0.000 2.057 67 K HA -0.125 4.196 4.320 0.002 0.000 0.207 67 K C 1.640 178.189 176.600 -0.086 0.000 1.049 67 K CA 1.096 57.352 56.287 -0.052 0.000 0.931 67 K CB 0.009 32.495 32.500 -0.023 0.000 0.714 67 K HN 0.073 nan 8.250 nan 0.000 0.440 68 D N 0.896 121.215 120.400 -0.136 0.000 2.117 68 D HA -0.128 4.513 4.640 0.002 0.000 0.197 68 D C 1.898 178.086 176.300 -0.187 0.000 0.987 68 D CA 0.860 54.773 54.000 -0.145 0.000 0.829 68 D CB -0.080 40.630 40.800 -0.150 0.000 0.961 68 D HN 0.059 nan 8.370 nan 0.000 0.460 69 I N 0.944 121.310 120.570 -0.340 0.000 2.179 69 I HA -0.212 3.959 4.170 0.002 0.000 0.242 69 I C 2.326 178.423 176.117 -0.033 0.000 1.088 69 I CA 1.170 62.297 61.300 -0.289 0.000 1.357 69 I CB -0.748 36.977 38.000 -0.458 0.000 1.051 69 I HN 0.043 nan 8.210 nan 0.000 0.409 70 R N 0.045 120.545 120.500 -0.000 0.000 2.115 70 R HA -0.121 4.220 4.340 0.002 0.000 0.230 70 R C 2.322 178.665 176.300 0.071 0.000 1.111 70 R CA 0.767 56.928 56.100 0.103 0.000 0.976 70 R CB -0.332 29.972 30.300 0.006 0.000 0.870 70 R HN 0.309 nan 8.270 nan 0.000 0.445 71 R N 0.830 121.349 120.500 0.030 0.000 2.237 71 R HA -0.039 4.302 4.340 0.002 0.000 0.219 71 R C 1.359 177.714 176.300 0.091 0.000 1.080 71 R CA 0.839 56.968 56.100 0.048 0.000 0.995 71 R CB -0.082 30.230 30.300 0.020 0.000 0.875 71 R HN 0.233 nan 8.270 nan 0.000 0.462 72 N N -0.463 118.299 118.700 0.103 0.000 2.314 72 N HA -0.036 4.706 4.740 0.002 0.000 0.200 72 N C -1.131 174.519 175.510 0.233 0.000 1.135 72 N CA -0.092 53.026 53.050 0.112 0.000 0.835 72 N CB 0.407 38.908 38.487 0.023 0.000 0.989 72 N HN 0.103 nan 8.380 nan 0.000 0.478 73 Y N -2.743 117.587 120.300 0.050 0.000 2.744 73 Y HA 0.484 5.036 4.550 0.004 0.000 0.330 73 Y C -2.128 173.892 175.900 0.201 0.000 1.263 73 Y CA -1.726 56.434 58.100 0.100 0.000 1.065 73 Y CB 0.425 38.909 38.460 0.040 0.000 1.306 73 Y HN -0.092 nan 8.280 nan 0.000 0.459 74 W N 5.532 126.688 121.300 -0.240 0.000 2.492 74 W HA 0.320 4.980 4.660 0.001 0.000 0.287 74 W C -2.345 173.989 176.519 -0.308 0.000 1.008 74 W CA -2.107 55.060 57.345 -0.297 0.000 1.557 74 W CB 2.020 31.417 29.460 -0.105 0.000 1.419 74 W HN 0.568 nan 8.180 nan 0.000 0.408 75 P HA -0.210 nan 4.420 nan 0.000 0.216 75 P C 0.967 178.195 177.300 -0.120 0.000 1.150 75 P CA 1.647 64.560 63.100 -0.311 0.000 0.837 75 P CB 0.442 31.924 31.700 -0.362 0.000 0.786 76 D N 0.014 120.247 120.400 -0.279 0.000 2.218 76 D HA -0.080 4.561 4.640 0.002 0.000 0.204 76 D C 2.096 178.451 176.300 0.093 0.000 0.976 76 D CA 1.391 55.329 54.000 -0.102 0.000 0.853 76 D CB -0.682 40.074 40.800 -0.073 0.000 0.939 76 D HN 0.156 nan 8.370 nan 0.000 0.481 77 A N 0.798 123.758 122.820 0.234 0.000 1.929 77 A HA -0.105 4.216 4.320 0.002 0.000 0.216 77 A C 2.095 179.791 177.584 0.187 0.000 1.176 77 A CA 0.633 52.810 52.037 0.233 0.000 0.628 77 A CB -0.327 18.842 19.000 0.282 0.000 0.816 77 A HN 0.097 nan 8.150 nan 0.000 0.444 78 I N -0.064 120.645 120.570 0.231 0.000 2.252 78 I HA -0.182 3.989 4.170 0.002 0.000 0.245 78 I C 2.482 178.746 176.117 0.244 0.000 1.102 78 I CA 1.292 62.746 61.300 0.257 0.000 1.385 78 I CB -1.314 36.906 38.000 0.367 0.000 1.064 78 I HN 0.361 nan 8.210 nan 0.000 0.414 79 R N 0.815 121.447 120.500 0.220 0.000 2.096 79 R HA -0.093 4.248 4.340 0.002 0.000 0.235 79 R C 2.359 178.714 176.300 0.090 0.000 1.127 79 R CA 1.429 57.607 56.100 0.131 0.000 0.968 79 R CB -0.362 29.921 30.300 -0.029 0.000 0.861 79 R HN 0.349 nan 8.270 nan 0.000 0.440 80 A N 1.213 124.083 122.820 0.084 0.000 1.933 80 A HA -0.216 4.105 4.320 0.002 0.000 0.218 80 A C 2.035 179.660 177.584 0.069 0.000 1.175 80 A CA 1.209 53.287 52.037 0.068 0.000 0.628 80 A CB -0.324 18.719 19.000 0.071 0.000 0.814 80 A HN 0.333 nan 8.150 nan 0.000 0.444 81 Q N -0.585 119.266 119.800 0.085 0.000 2.079 81 Q HA -0.084 4.257 4.340 0.002 0.000 0.200 81 Q C 1.996 178.033 176.000 0.061 0.000 0.974 81 Q CA 1.487 57.333 55.803 0.071 0.000 0.840 81 Q CB -0.299 28.488 28.738 0.082 0.000 0.898 81 Q HN 0.750 nan 8.270 nan 0.000 0.430 82 I N 0.511 121.129 120.570 0.079 0.000 2.226 82 I HA -0.247 3.925 4.170 0.002 0.000 0.245 82 I C 2.315 178.465 176.117 0.055 0.000 1.100 82 I CA 0.900 62.242 61.300 0.070 0.000 1.374 82 I CB -0.339 37.724 38.000 0.104 0.000 1.057 82 I HN 0.145 nan 8.210 nan 0.000 0.413 83 A N 0.566 123.418 122.820 0.054 0.000 2.067 83 A HA -0.021 4.300 4.320 0.002 0.000 0.219 83 A C 2.357 179.962 177.584 0.034 0.000 1.158 83 A CA 1.555 53.617 52.037 0.041 0.000 0.661 83 A CB -0.540 18.481 19.000 0.035 0.000 0.801 83 A HN 0.434 nan 8.150 nan 0.000 0.452 84 A N -0.754 122.087 122.820 0.035 0.000 2.218 84 A HA 0.428 4.749 4.320 0.002 0.000 0.209 84 A C 0.883 178.482 177.584 0.025 0.000 1.168 84 A CA -0.224 51.830 52.037 0.029 0.000 0.804 84 A CB -0.324 18.694 19.000 0.029 0.000 0.834 84 A HN 0.433 nan 8.150 nan 0.000 0.482 85 L N 1.403 122.642 121.223 0.025 0.000 2.467 85 L HA 0.152 4.493 4.340 0.002 0.000 0.270 85 L C 1.231 178.114 176.870 0.021 0.000 1.205 85 L CA -0.343 54.509 54.840 0.019 0.000 0.828 85 L CB 0.706 42.773 42.059 0.015 0.000 1.101 85 L HN 0.432 nan 8.230 nan 0.000 0.479 86 S N 1.597 117.308 115.700 0.019 0.000 2.596 86 S HA 0.157 4.628 4.470 0.002 0.000 0.260 86 S C -1.849 172.769 174.600 0.029 0.000 1.336 86 S CA -1.020 57.194 58.200 0.023 0.000 0.993 86 S CB 0.690 63.903 63.200 0.022 0.000 0.923 86 S HN 0.427 nan 8.310 nan 0.000 0.567 87 P HA -0.085 nan 4.420 nan 0.000 0.215 87 P C 1.579 178.913 177.300 0.057 0.000 1.153 87 P CA 1.002 64.127 63.100 0.042 0.000 0.853 87 P CB 0.049 31.771 31.700 0.036 0.000 0.788 88 E N -0.312 119.920 120.200 0.054 0.000 2.051 88 E HA -0.178 4.173 4.350 0.002 0.000 0.192 88 E C 1.669 178.299 176.600 0.051 0.000 0.991 88 E CA 1.251 57.692 56.400 0.067 0.000 0.799 88 E CB -0.811 28.926 29.700 0.061 0.000 0.748 88 E HN 0.267 nan 8.360 nan 0.000 0.449 89 D N 0.086 120.500 120.400 0.022 0.000 2.117 89 D HA -0.143 4.498 4.640 0.002 0.000 0.198 89 D C 1.940 178.229 176.300 -0.019 0.000 0.982 89 D CA 0.796 54.786 54.000 -0.016 0.000 0.828 89 D CB -0.266 40.521 40.800 -0.023 0.000 0.967 89 D HN 0.105 nan 8.370 nan 0.000 0.464 90 M N 0.751 120.363 119.600 0.020 0.000 2.202 90 M HA -0.096 4.385 4.480 0.002 0.000 0.262 90 M C 1.882 178.231 176.300 0.083 0.000 1.063 90 M CA 1.163 56.488 55.300 0.042 0.000 1.097 90 M CB -0.314 32.322 32.600 0.059 0.000 1.382 90 M HN -0.242 nan 8.290 nan 0.000 0.413 91 S N 0.291 116.062 115.700 0.120 0.000 2.419 91 S HA -0.080 4.391 4.470 0.002 0.000 0.233 91 S C 1.813 176.516 174.600 0.172 0.000 1.016 91 S CA 1.412 59.754 58.200 0.236 0.000 0.974 91 S CB -0.619 62.743 63.200 0.270 0.000 0.786 91 S HN 0.587 nan 8.310 nan 0.000 0.492 92 I N 1.150 121.696 120.570 -0.040 0.000 2.142 92 I HA -0.193 3.978 4.170 0.002 0.000 0.240 92 I C 2.020 178.004 176.117 -0.222 0.000 1.078 92 I CA 1.243 62.311 61.300 -0.387 0.000 1.343 92 I CB -0.381 37.216 38.000 -0.670 0.000 1.046 92 I HN 0.247 nan 8.210 nan 0.000 0.405 93 L N -0.172 120.975 121.223 -0.126 0.000 2.072 93 L HA -0.198 4.143 4.340 0.002 0.000 0.205 93 L C 2.632 179.552 176.870 0.083 0.000 1.079 93 L CA 1.065 55.872 54.840 -0.055 0.000 0.752 93 L CB -0.575 41.456 42.059 -0.046 0.000 0.906 93 L HN 0.251 nan 8.230 nan 0.000 0.436 94 Q N 0.570 120.458 119.800 0.147 0.000 2.079 94 Q HA -0.107 4.234 4.340 0.002 0.000 0.200 94 Q C 2.149 178.291 176.000 0.237 0.000 0.974 94 Q CA 1.887 57.842 55.803 0.253 0.000 0.840 94 Q CB -0.499 28.441 28.738 0.336 0.000 0.898 94 Q HN 0.380 nan 8.270 nan 0.000 0.430 95 G N -0.735 108.130 108.800 0.108 0.000 2.418 95 G HA2 -0.320 3.641 3.960 0.002 0.000 0.217 95 G HA3 -0.320 3.641 3.960 0.002 0.000 0.217 95 G C 1.264 176.065 174.900 -0.164 0.000 1.158 95 G CA 0.924 45.774 45.100 -0.418 0.000 0.771 95 G HN 0.474 nan 8.290 nan 0.000 0.545 96 Y N 1.979 122.227 120.300 -0.087 0.000 2.128 96 Y HA -0.066 4.484 4.550 0.001 0.000 0.284 96 Y C 2.991 178.787 175.900 -0.172 0.000 1.154 96 Y CA 1.540 59.568 58.100 -0.121 0.000 1.149 96 Y CB -0.480 37.912 38.460 -0.114 0.000 0.976 96 Y HN 0.252 nan 8.280 nan 0.000 0.505 97 A N -0.092 122.845 122.820 0.195 0.000 1.902 97 A HA -0.198 4.123 4.320 0.002 0.000 0.217 97 A C 1.941 179.549 177.584 0.040 0.000 1.181 97 A CA 2.023 54.162 52.037 0.170 0.000 0.623 97 A CB -0.827 18.323 19.000 0.250 0.000 0.818 97 A HN 0.529 nan 8.150 nan 0.000 0.443 98 D N -0.402 120.009 120.400 0.019 0.000 2.178 98 D HA -0.061 4.580 4.640 0.002 0.000 0.202 98 D C 2.032 178.086 176.300 -0.409 0.000 0.974 98 D CA 1.360 55.364 54.000 0.006 0.000 0.841 98 D CB -0.598 40.384 40.800 0.303 0.000 0.953 98 D HN 0.451 nan 8.370 nan 0.000 0.478 99 G N 0.570 108.897 108.800 -0.787 0.000 2.394 99 G HA2 -0.189 3.772 3.960 0.002 0.000 0.215 99 G HA3 -0.189 3.772 3.960 0.002 0.000 0.215 99 G C 1.617 176.228 174.900 -0.483 0.000 1.165 99 G CA 0.286 44.684 45.100 -1.169 0.000 0.784 99 G HN 0.110 nan 8.290 nan 0.000 0.535 100 M N 1.062 120.419 119.600 -0.404 0.000 2.080 100 M HA -0.086 4.395 4.480 0.002 0.000 0.260 100 M C 2.287 178.497 176.300 -0.150 0.000 1.068 100 M CA 1.154 56.252 55.300 -0.337 0.000 1.109 100 M CB -0.924 31.366 32.600 -0.517 0.000 1.342 100 M HN 0.156 nan 8.290 nan 0.000 0.405 101 N N 0.708 119.361 118.700 -0.079 0.000 2.244 101 N HA -0.050 4.691 4.740 0.002 0.000 0.183 101 N C 1.723 177.253 175.510 0.033 0.000 1.016 101 N CA 1.511 54.578 53.050 0.028 0.000 0.866 101 N CB -0.438 38.102 38.487 0.088 0.000 0.980 101 N HN 0.351 nan 8.380 nan 0.000 0.430 102 A N 0.549 123.385 122.820 0.028 0.000 1.933 102 A HA -0.153 4.168 4.320 0.002 0.000 0.218 102 A C 2.073 179.765 177.584 0.178 0.000 1.175 102 A CA 0.938 53.069 52.037 0.156 0.000 0.628 102 A CB -0.931 18.223 19.000 0.256 0.000 0.814 102 A HN 0.550 nan 8.150 nan 0.000 0.444 103 W N 0.348 121.601 121.300 -0.078 0.000 2.409 103 W HA -0.100 4.560 4.660 0.001 0.000 0.299 103 W C 1.758 178.193 176.519 -0.139 0.000 1.203 103 W CA 1.353 58.564 57.345 -0.223 0.000 1.298 103 W CB -0.145 28.993 29.460 -0.536 0.000 1.127 103 W HN 0.317 nan 8.180 nan 0.000 0.528 104 I N 1.016 121.521 120.570 -0.107 0.000 2.208 104 I HA -0.352 3.819 4.170 0.002 0.000 0.245 104 I C 1.992 177.990 176.117 -0.199 0.000 1.097 104 I CA 1.771 62.984 61.300 -0.145 0.000 1.363 104 I CB -0.656 37.339 38.000 -0.007 0.000 1.051 104 I HN -0.174 nan 8.210 nan 0.000 0.413 105 D N 0.918 121.242 120.400 -0.127 0.000 2.144 105 D HA -0.161 4.480 4.640 0.002 0.000 0.199 105 D C 2.181 178.361 176.300 -0.200 0.000 0.984 105 D CA 1.188 55.120 54.000 -0.112 0.000 0.834 105 D CB -0.151 40.631 40.800 -0.031 0.000 0.955 105 D HN 0.309 nan 8.370 nan 0.000 0.465 106 K N 0.234 120.437 120.400 -0.328 0.000 2.057 106 K HA -0.062 4.259 4.320 0.002 0.000 0.207 106 K C 2.173 178.460 176.600 -0.523 0.000 1.049 106 K CA 0.512 56.524 56.287 -0.458 0.000 0.931 106 K CB -0.090 31.992 32.500 -0.698 0.000 0.714 106 K HN -0.021 nan 8.250 nan 0.000 0.440 107 V N 2.415 121.941 119.914 -0.647 0.000 2.255 107 V HA -0.276 3.845 4.120 0.002 0.000 0.247 107 V C 1.682 177.608 176.094 -0.280 0.000 1.051 107 V CA 1.806 63.831 62.300 -0.459 0.000 1.018 107 V CB -0.476 31.102 31.823 -0.409 0.000 0.641 107 V HN 0.368 nan 8.190 nan 0.000 0.445 108 N N -0.406 118.149 118.700 -0.241 0.000 2.512 108 N HA -0.079 4.662 4.740 0.002 0.000 0.183 108 N C 1.724 177.156 175.510 -0.130 0.000 1.073 108 N CA 1.337 54.287 53.050 -0.166 0.000 0.911 108 N CB -0.036 38.370 38.487 -0.135 0.000 0.964 108 N HN 0.485 nan 8.380 nan 0.000 0.447 109 T N 0.030 114.498 114.554 -0.145 0.000 3.009 109 T HA 0.080 4.431 4.350 0.002 0.000 0.258 109 T C 0.408 175.049 174.700 -0.099 0.000 1.063 109 T CA 0.619 62.656 62.100 -0.106 0.000 1.139 109 T CB 0.088 68.895 68.868 -0.102 0.000 0.890 109 T HN 0.213 nan 8.240 nan 0.000 0.471 110 N N 1.079 119.701 118.700 -0.129 0.000 2.723 110 N HA 0.211 4.952 4.740 0.002 0.000 0.290 110 N C -2.241 173.208 175.510 -0.101 0.000 1.882 110 N CA -1.135 51.855 53.050 -0.100 0.000 0.851 110 N CB 1.783 40.215 38.487 -0.092 0.000 1.234 110 N HN 0.145 nan 8.380 nan 0.000 0.491 111 P HA -0.186 nan 4.420 nan 0.000 0.221 111 P C 1.026 178.299 177.300 -0.046 0.000 1.150 111 P CA 1.207 64.259 63.100 -0.081 0.000 0.800 111 P CB 0.383 32.035 31.700 -0.081 0.000 0.787 112 E N 0.849 121.027 120.200 -0.036 0.000 2.265 112 E HA -0.138 4.213 4.350 0.002 0.000 0.196 112 E C 1.252 177.846 176.600 -0.011 0.000 0.996 112 E CA 2.066 58.454 56.400 -0.020 0.000 0.832 112 E CB -1.489 28.201 29.700 -0.017 0.000 0.756 112 E HN 0.376 nan 8.360 nan 0.000 0.491 113 T N -2.553 111.993 114.554 -0.014 0.000 2.955 113 T HA 0.293 4.644 4.350 0.002 0.000 0.251 113 T C 1.921 176.631 174.700 0.017 0.000 1.002 113 T CA -0.211 61.892 62.100 0.004 0.000 0.970 113 T CB -0.248 68.625 68.868 0.010 0.000 1.091 113 T HN 0.110 nan 8.240 nan 0.000 0.495 114 L N 0.148 121.365 121.223 -0.010 0.000 2.638 114 L HA 0.495 4.836 4.340 0.002 0.000 0.232 114 L C 0.335 177.217 176.870 0.022 0.000 1.099 114 L CA -0.310 54.536 54.840 0.009 0.000 0.883 114 L CB 0.260 42.249 42.059 -0.115 0.000 1.136 114 L HN 0.210 nan 8.230 nan 0.000 0.492 115 L N 2.628 123.848 121.223 -0.005 0.000 2.361 115 L HA 0.306 4.647 4.340 0.002 0.000 0.278 115 L C -2.141 174.799 176.870 0.117 0.000 1.113 115 L CA -1.469 53.383 54.840 0.020 0.000 0.849 115 L CB 0.156 42.202 42.059 -0.022 0.000 1.155 115 L HN -0.224 nan 8.230 nan 0.000 0.452 116 P HA -0.038 nan 4.420 nan 0.000 0.264 116 P C 0.191 177.559 177.300 0.113 0.000 1.183 116 P CA 0.118 63.336 63.100 0.198 0.000 0.763 116 P CB 0.473 32.350 31.700 0.295 0.000 0.807 117 K N 2.970 123.372 120.400 0.005 0.000 2.074 117 K HA -0.300 4.021 4.320 0.002 0.000 0.209 117 K C 1.472 177.991 176.600 -0.135 0.000 1.048 117 K CA 1.847 58.106 56.287 -0.047 0.000 0.926 117 K CB -0.089 32.376 32.500 -0.059 0.000 0.713 117 K HN 0.338 nan 8.250 nan 0.000 0.444 118 Q N -0.224 119.382 119.800 -0.323 0.000 2.197 118 Q HA -0.147 4.194 4.340 0.002 0.000 0.207 118 Q C 1.780 177.441 176.000 -0.564 0.000 0.984 118 Q CA 1.911 57.325 55.803 -0.650 0.000 0.869 118 Q CB -0.286 27.471 28.738 -1.634 0.000 0.906 118 Q HN 0.324 nan 8.270 nan 0.000 0.426 119 F N 0.371 120.135 119.950 -0.310 0.000 2.171 119 F HA -0.168 4.362 4.527 0.005 0.000 0.300 119 F C 1.699 177.424 175.800 -0.125 0.000 1.090 119 F CA 1.292 59.147 58.000 -0.242 0.000 1.293 119 F CB -0.424 38.433 39.000 -0.237 0.000 1.013 119 F HN 0.173 nan 8.300 nan 0.000 0.486 120 N N -0.830 117.913 118.700 0.071 0.000 2.142 120 N HA -0.146 4.595 4.740 0.002 0.000 0.186 120 N C 1.674 177.183 175.510 -0.002 0.000 1.023 120 N CA 1.685 54.756 53.050 0.035 0.000 0.852 120 N CB -0.329 38.162 38.487 0.007 0.000 0.998 120 N HN 0.124 nan 8.380 nan 0.000 0.424 121 T N 0.323 114.832 114.554 -0.075 0.000 2.684 121 T HA -0.118 4.233 4.350 0.002 0.000 0.267 121 T C 1.212 175.770 174.700 -0.236 0.000 1.036 121 T CA 1.232 63.212 62.100 -0.202 0.000 1.148 121 T CB -0.344 68.326 68.868 -0.330 0.000 0.863 121 T HN 0.194 nan 8.240 nan 0.000 0.436 122 F N 0.608 120.558 119.950 0.000 0.000 2.765 122 F HA 0.368 4.895 4.527 -0.001 0.000 0.302 122 F C 1.799 177.784 175.800 0.309 0.000 1.111 122 F CA 0.030 58.135 58.000 0.174 0.000 1.359 122 F CB -0.104 39.093 39.000 0.329 0.000 1.097 122 F HN 0.298 nan 8.300 nan 0.000 0.577 123 G N 1.097 110.104 108.800 0.345 0.000 2.212 123 G HA2 -0.280 3.681 3.960 0.002 0.000 0.255 123 G HA3 -0.280 3.681 3.960 0.002 0.000 0.255 123 G C -0.206 174.964 174.900 0.448 0.000 1.062 123 G CA 0.287 45.571 45.100 0.308 0.000 0.815 123 G HN 0.448 nan 8.290 nan 0.000 0.497 124 F N -1.849 118.263 119.950 0.270 0.000 2.745 124 F HA 0.872 5.399 4.527 -0.000 0.000 0.316 124 F C -0.251 175.723 175.800 0.291 0.000 1.155 124 F CA -0.851 57.294 58.000 0.242 0.000 0.937 124 F CB 0.896 40.031 39.000 0.225 0.000 1.361 124 F HN 0.562 nan 8.300 nan 0.000 0.472 125 T N -0.429 114.212 114.554 0.145 0.000 2.908 125 T HA 0.732 5.083 4.350 0.002 0.000 0.290 125 T C -3.080 171.531 174.700 -0.149 0.000 1.034 125 T CA -2.107 59.876 62.100 -0.194 0.000 1.010 125 T CB 1.894 70.685 68.868 -0.129 0.000 1.068 125 T HN 0.675 nan 8.240 nan 0.000 0.481 126 P HA 0.336 nan 4.420 nan 0.000 0.275 126 P C -0.818 176.477 177.300 -0.009 0.000 1.227 126 P CA -0.487 62.508 63.100 -0.176 0.000 0.781 126 P CB 0.865 32.344 31.700 -0.369 0.000 0.906 127 K N 2.088 122.546 120.400 0.097 0.000 2.258 127 K HA 0.444 4.765 4.320 0.002 0.000 0.236 127 K C 0.655 177.347 176.600 0.153 0.000 1.008 127 K CA -0.930 55.404 56.287 0.079 0.000 0.869 127 K CB 1.651 34.179 32.500 0.047 0.000 1.171 127 K HN 0.342 nan 8.250 nan 0.000 0.447 128 R N 0.213 120.800 120.500 0.146 0.000 2.827 128 R HA 0.073 4.414 4.340 0.002 0.000 0.269 128 R C -0.643 175.810 176.300 0.254 0.000 1.048 128 R CA 0.199 56.446 56.100 0.244 0.000 1.173 128 R CB 0.288 30.683 30.300 0.158 0.000 1.070 128 R HN 0.414 nan 8.270 nan 0.000 0.498 129 W N 0.563 121.899 121.300 0.059 0.000 2.627 129 W HA 0.284 4.943 4.660 -0.001 0.000 0.339 129 W C -0.069 176.503 176.519 0.087 0.000 1.058 129 W CA -0.612 56.778 57.345 0.075 0.000 1.223 129 W CB 1.054 30.560 29.460 0.076 0.000 1.389 129 W HN 0.562 nan 8.180 nan 0.000 0.541 130 E N 1.414 121.779 120.200 0.275 0.000 2.339 130 E HA 0.533 4.885 4.350 0.002 0.000 0.262 130 E C -2.255 174.490 176.600 0.243 0.000 0.934 130 E CA -1.958 54.580 56.400 0.229 0.000 0.802 130 E CB 2.204 32.005 29.700 0.169 0.000 1.275 130 E HN -0.051 nan 8.360 nan 0.000 0.427 131 P HA -0.193 nan 4.420 nan 0.000 0.216 131 P C 0.999 178.395 177.300 0.159 0.000 1.154 131 P CA 1.199 64.394 63.100 0.158 0.000 0.865 131 P CB -0.080 31.701 31.700 0.134 0.000 0.789 132 F N 1.019 120.998 119.950 0.048 0.000 2.120 132 F HA -0.232 4.296 4.527 0.003 0.000 0.300 132 F C 1.637 177.452 175.800 0.025 0.000 1.095 132 F CA 1.773 59.792 58.000 0.031 0.000 1.249 132 F CB -0.708 38.302 39.000 0.017 0.000 0.995 132 F HN -0.137 nan 8.300 nan 0.000 0.480 133 D N 0.213 120.628 120.400 0.026 0.000 2.117 133 D HA -0.156 4.485 4.640 0.002 0.000 0.197 133 D C 2.575 178.870 176.300 -0.008 0.000 0.987 133 D CA 1.753 55.673 54.000 -0.133 0.000 0.829 133 D CB -0.718 39.961 40.800 -0.202 0.000 0.961 133 D HN 0.296 nan 8.370 nan 0.000 0.460 134 V N 1.841 121.844 119.914 0.147 0.000 2.295 134 V HA -0.247 3.874 4.120 0.002 0.000 0.246 134 V C 2.654 178.684 176.094 -0.108 0.000 1.049 134 V CA 1.857 64.182 62.300 0.041 0.000 1.024 134 V CB -0.928 30.833 31.823 -0.103 0.000 0.648 134 V HN 0.177 nan 8.190 nan 0.000 0.447 135 A N -0.451 122.292 122.820 -0.129 0.000 1.908 135 A HA -0.253 4.068 4.320 0.002 0.000 0.218 135 A C 2.198 179.700 177.584 -0.136 0.000 1.181 135 A CA 2.217 54.177 52.037 -0.128 0.000 0.627 135 A CB -0.512 18.428 19.000 -0.101 0.000 0.818 135 A HN 0.416 nan 8.150 nan 0.000 0.445 136 M N -0.412 119.001 119.600 -0.313 0.000 2.374 136 M HA -0.030 4.451 4.480 0.002 0.000 0.264 136 M C 1.902 178.071 176.300 -0.218 0.000 1.067 136 M CA 0.763 55.845 55.300 -0.363 0.000 1.103 136 M CB -1.058 31.158 32.600 -0.640 0.000 1.402 136 M HN 0.321 nan 8.290 nan 0.000 0.444 137 I N -0.602 119.903 120.570 -0.108 0.000 2.208 137 I HA -0.303 3.868 4.170 0.002 0.000 0.245 137 I C 2.403 178.492 176.117 -0.047 0.000 1.097 137 I CA 1.516 62.789 61.300 -0.044 0.000 1.363 137 I CB -1.328 36.701 38.000 0.049 0.000 1.051 137 I HN 0.183 nan 8.210 nan 0.000 0.413 138 F N 1.560 121.420 119.950 -0.150 0.000 2.060 138 F HA -0.165 4.364 4.527 0.004 0.000 0.295 138 F C 2.491 178.202 175.800 -0.147 0.000 1.120 138 F CA 1.563 59.487 58.000 -0.127 0.000 1.205 138 F CB -0.428 38.502 39.000 -0.118 0.000 0.986 138 F HN -0.202 nan 8.300 nan 0.000 0.470 139 V N 0.590 120.477 119.914 -0.045 0.000 2.332 139 V HA -0.260 3.861 4.120 0.002 0.000 0.248 139 V C 2.634 178.537 176.094 -0.319 0.000 1.055 139 V CA 1.989 64.194 62.300 -0.159 0.000 1.038 139 V CB -1.719 30.079 31.823 -0.041 0.000 0.651 139 V HN 0.584 nan 8.190 nan 0.000 0.450 140 G N -0.709 107.887 108.800 -0.340 0.000 2.650 140 G HA2 -0.092 3.869 3.960 0.002 0.000 0.214 140 G HA3 -0.092 3.869 3.960 0.002 0.000 0.214 140 G C 1.482 176.136 174.900 -0.411 0.000 1.136 140 G CA 1.333 46.204 45.100 -0.383 0.000 0.789 140 G HN 0.610 nan 8.290 nan 0.000 0.536 141 T N -2.744 111.532 114.554 -0.464 0.000 3.391 141 T HA 0.161 4.512 4.350 0.002 0.000 0.233 141 T C 2.271 176.489 174.700 -0.804 0.000 0.960 141 T CA 0.131 61.846 62.100 -0.643 0.000 1.342 141 T CB -0.192 68.435 68.868 -0.401 0.000 1.124 141 T HN -0.112 nan 8.240 nan 0.000 0.396 142 M N 2.034 121.259 119.600 -0.626 0.000 2.082 142 M HA 0.092 4.573 4.480 0.002 0.000 0.258 142 M C 2.642 178.710 176.300 -0.388 0.000 1.069 142 M CA 2.141 57.160 55.300 -0.469 0.000 1.102 142 M CB -1.584 30.552 32.600 -0.774 0.000 1.336 142 M HN 0.607 nan 8.290 nan 0.000 0.404 143 A N 0.177 122.725 122.820 -0.455 0.000 1.844 143 A HA -0.051 4.270 4.320 0.002 0.000 0.212 143 A C 1.850 179.317 177.584 -0.195 0.000 1.221 143 A CA 1.123 53.015 52.037 -0.242 0.000 0.607 143 A CB -0.671 18.230 19.000 -0.166 0.000 0.878 143 A HN 0.453 nan 8.150 nan 0.000 0.451 144 N N -0.486 118.069 118.700 -0.241 0.000 2.512 144 N HA -0.025 4.716 4.740 0.002 0.000 0.183 144 N C 1.422 176.804 175.510 -0.214 0.000 1.073 144 N CA 0.603 53.538 53.050 -0.192 0.000 0.911 144 N CB -0.018 38.336 38.487 -0.221 0.000 0.964 144 N HN 0.352 nan 8.380 nan 0.000 0.447 145 R N -1.015 119.288 120.500 -0.328 0.000 2.320 145 R HA 0.226 4.567 4.340 0.002 0.000 0.193 145 R C 0.575 176.805 176.300 -0.116 0.000 0.885 145 R CA 0.307 56.215 56.100 -0.319 0.000 1.085 145 R CB -0.235 29.719 30.300 -0.576 0.000 1.253 145 R HN 0.096 nan 8.270 nan 0.000 0.636 146 F N 0.176 120.068 119.950 -0.098 0.000 2.693 146 F HA 0.351 4.879 4.527 0.001 0.000 0.303 146 F C 1.223 176.980 175.800 -0.072 0.000 1.097 146 F CA -0.369 57.581 58.000 -0.082 0.000 1.330 146 F CB 0.220 39.165 39.000 -0.092 0.000 1.067 146 F HN -0.162 nan 8.300 nan 0.000 0.565 147 S N -0.858 114.881 115.700 0.064 0.000 3.031 147 S HA 0.116 4.587 4.470 0.002 0.000 0.253 147 S C -0.213 174.394 174.600 0.012 0.000 0.996 147 S CA -0.191 58.027 58.200 0.030 0.000 1.098 147 S CB -0.217 62.989 63.200 0.011 0.000 1.042 147 S HN 0.149 nan 8.310 nan 0.000 0.593 148 D N 1.165 121.571 120.400 0.011 0.000 2.945 148 D HA 0.373 5.015 4.640 0.002 0.000 0.366 148 D C -0.955 175.350 176.300 0.007 0.000 1.352 148 D CA 0.039 54.040 54.000 0.001 0.000 0.810 148 D CB 0.591 41.379 40.800 -0.020 0.000 1.170 148 D HN 0.057 nan 8.370 nan 0.000 0.461 149 S N 0.140 115.847 115.700 0.010 0.000 2.433 149 S HA 0.655 5.126 4.470 0.002 0.000 0.310 149 S C -0.508 174.091 174.600 -0.002 0.000 1.097 149 S CA -0.503 57.702 58.200 0.007 0.000 1.103 149 S CB 1.709 64.913 63.200 0.008 0.000 0.992 149 S HN 0.246 nan 8.310 nan 0.000 0.469 150 T N 0.910 115.463 114.554 -0.001 0.000 2.894 150 T HA 0.522 4.873 4.350 0.002 0.000 0.309 150 T C -0.392 174.308 174.700 -0.000 0.000 1.208 150 T CA -0.539 61.559 62.100 -0.003 0.000 1.016 150 T CB 1.225 70.094 68.868 0.001 0.000 1.192 150 T HN 0.467 nan 8.240 nan 0.000 0.491 151 S N 1.934 117.635 115.700 0.002 0.000 3.021 151 S HA 0.293 4.764 4.470 0.002 0.000 0.252 151 S C 0.817 175.430 174.600 0.021 0.000 0.996 151 S CA -0.481 57.724 58.200 0.008 0.000 1.084 151 S CB 0.036 63.238 63.200 0.002 0.000 1.021 151 S HN 0.760 nan 8.310 nan 0.000 0.566 152 E N 1.465 121.677 120.200 0.019 0.000 2.153 152 E HA -0.065 4.286 4.350 0.002 0.000 0.194 152 E C 1.335 177.946 176.600 0.018 0.000 0.988 152 E CA 1.476 57.891 56.400 0.026 0.000 0.811 152 E CB -0.326 29.384 29.700 0.016 0.000 0.746 152 E HN 0.646 nan 8.360 nan 0.000 0.466 153 I N 1.396 121.973 120.570 0.011 0.000 2.252 153 I HA -0.241 3.930 4.170 0.002 0.000 0.245 153 I C 1.871 177.995 176.117 0.011 0.000 1.102 153 I CA 0.936 62.239 61.300 0.006 0.000 1.385 153 I CB -0.208 37.794 38.000 0.003 0.000 1.064 153 I HN -0.001 nan 8.210 nan 0.000 0.414 154 D N 0.960 121.371 120.400 0.019 0.000 2.144 154 D HA -0.149 4.492 4.640 0.002 0.000 0.199 154 D C 1.889 178.222 176.300 0.055 0.000 0.984 154 D CA 1.099 55.115 54.000 0.028 0.000 0.834 154 D CB -0.435 40.379 40.800 0.024 0.000 0.955 154 D HN 0.294 nan 8.370 nan 0.000 0.465 155 N N 0.643 119.390 118.700 0.079 0.000 2.104 155 N HA -0.139 4.602 4.740 0.002 0.000 0.190 155 N C 1.857 177.408 175.510 0.069 0.000 1.024 155 N CA 0.360 53.513 53.050 0.171 0.000 0.853 155 N CB -0.538 38.084 38.487 0.225 0.000 1.008 155 N HN 0.177 nan 8.380 nan 0.000 0.424 156 L N 0.851 122.067 121.223 -0.013 0.000 2.093 156 L HA 0.030 4.371 4.340 0.002 0.000 0.208 156 L C 2.017 178.858 176.870 -0.049 0.000 1.085 156 L CA 1.389 56.181 54.840 -0.079 0.000 0.755 156 L CB -0.831 41.192 42.059 -0.060 0.000 0.904 156 L HN 0.142 nan 8.230 nan 0.000 0.435 157 A N -0.723 122.093 122.820 -0.007 0.000 1.930 157 A HA -0.176 4.145 4.320 0.002 0.000 0.217 157 A C 2.215 179.813 177.584 0.024 0.000 1.175 157 A CA 1.760 53.799 52.037 0.004 0.000 0.627 157 A CB -0.936 18.070 19.000 0.011 0.000 0.815 157 A HN 0.481 nan 8.150 nan 0.000 0.443 158 L N -0.687 120.573 121.223 0.061 0.000 2.046 158 L HA -0.104 4.237 4.340 0.002 0.000 0.208 158 L C 2.217 179.156 176.870 0.115 0.000 1.077 158 L CA 2.055 56.962 54.840 0.113 0.000 0.747 158 L CB -0.612 41.559 42.059 0.186 0.000 0.896 158 L HN 0.331 nan 8.230 nan 0.000 0.432 159 L N -0.791 120.445 121.223 0.021 0.000 2.042 159 L HA -0.188 4.153 4.340 0.002 0.000 0.210 159 L C 2.321 179.164 176.870 -0.044 0.000 1.076 159 L CA 2.512 57.282 54.840 -0.118 0.000 0.749 159 L CB -1.158 40.598 42.059 -0.505 0.000 0.893 159 L HN 0.365 nan 8.230 nan 0.000 0.432 160 T N -0.130 114.398 114.554 -0.042 0.000 2.746 160 T HA -0.160 4.191 4.350 0.002 0.000 0.267 160 T C 1.891 176.596 174.700 0.008 0.000 1.039 160 T CA 1.414 63.502 62.100 -0.021 0.000 1.142 160 T CB -0.553 68.301 68.868 -0.023 0.000 0.866 160 T HN 0.536 nan 8.240 nan 0.000 0.444 161 A N 0.999 123.833 122.820 0.023 0.000 1.930 161 A HA 0.063 4.384 4.320 0.002 0.000 0.217 161 A C 2.295 179.910 177.584 0.052 0.000 1.175 161 A CA 1.058 53.112 52.037 0.027 0.000 0.627 161 A CB -0.762 18.256 19.000 0.030 0.000 0.815 161 A HN 0.469 nan 8.150 nan 0.000 0.443 162 L N -0.754 120.535 121.223 0.110 0.000 2.056 162 L HA -0.182 4.159 4.340 0.002 0.000 0.207 162 L C 2.537 179.525 176.870 0.196 0.000 1.078 162 L CA 1.591 56.560 54.840 0.215 0.000 0.749 162 L CB -0.384 41.833 42.059 0.262 0.000 0.901 162 L HN 0.341 nan 8.230 nan 0.000 0.433 163 K N -0.223 120.241 120.400 0.107 0.000 2.148 163 K HA -0.215 4.106 4.320 0.002 0.000 0.204 163 K C 1.676 178.305 176.600 0.048 0.000 1.050 163 K CA 1.650 57.985 56.287 0.079 0.000 0.942 163 K CB -0.182 32.339 32.500 0.034 0.000 0.724 163 K HN 0.248 nan 8.250 nan 0.000 0.446 164 D N 1.201 121.613 120.400 0.019 0.000 2.097 164 D HA -0.193 4.448 4.640 0.002 0.000 0.195 164 D C 1.933 178.206 176.300 -0.045 0.000 0.989 164 D CA 1.438 55.431 54.000 -0.011 0.000 0.827 164 D CB 0.162 40.951 40.800 -0.018 0.000 0.966 164 D HN 0.039 nan 8.370 nan 0.000 0.456 165 K N -1.553 118.791 120.400 -0.095 0.000 2.062 165 K HA -0.131 4.190 4.320 0.002 0.000 0.205 165 K C 1.213 177.617 176.600 -0.327 0.000 1.051 165 K CA 1.070 57.192 56.287 -0.275 0.000 0.941 165 K CB -0.071 32.135 32.500 -0.490 0.000 0.719 165 K HN 0.262 nan 8.250 nan 0.000 0.440 166 Y N -0.435 119.877 120.300 0.019 0.000 2.444 166 Y HA 0.307 4.858 4.550 0.001 0.000 0.249 166 Y C 0.685 176.596 175.900 0.018 0.000 1.134 166 Y CA 0.256 58.368 58.100 0.021 0.000 1.261 166 Y CB 1.242 39.720 38.460 0.030 0.000 1.143 166 Y HN 0.287 nan 8.280 nan 0.000 0.523 167 G N -0.361 108.519 108.800 0.133 0.000 2.663 167 G HA2 -0.183 3.778 3.960 0.002 0.000 0.686 167 G HA3 -0.183 3.778 3.960 0.002 0.000 0.686 167 G C 0.429 175.381 174.900 0.086 0.000 1.288 167 G CA -0.514 44.638 45.100 0.087 0.000 0.836 167 G HN -0.068 nan 8.290 nan 0.000 0.584 168 V N 0.481 120.427 119.914 0.053 0.000 2.261 168 V HA -0.162 3.959 4.120 0.002 0.000 0.246 168 V C 3.045 179.165 176.094 0.044 0.000 1.047 168 V CA 3.297 65.621 62.300 0.040 0.000 1.015 168 V CB -0.759 31.078 31.823 0.023 0.000 0.642 168 V HN 1.159 nan 8.190 nan 0.000 0.446 169 S N -1.285 114.441 115.700 0.043 0.000 2.355 169 S HA -0.264 4.207 4.470 0.002 0.000 0.222 169 S C 2.107 176.733 174.600 0.043 0.000 1.031 169 S CA 2.008 60.231 58.200 0.039 0.000 0.993 169 S CB -0.262 62.957 63.200 0.032 0.000 0.859 169 S HN 0.649 nan 8.310 nan 0.000 0.453 170 Q N -0.113 119.719 119.800 0.053 0.000 2.119 170 Q HA -0.037 4.304 4.340 0.002 0.000 0.201 170 Q C 2.075 178.092 176.000 0.029 0.000 0.972 170 Q CA 1.428 57.248 55.803 0.028 0.000 0.847 170 Q CB -0.670 28.095 28.738 0.045 0.000 0.903 170 Q HN 0.662 nan 8.270 nan 0.000 0.433 171 G N 0.846 109.714 108.800 0.114 0.000 2.402 171 G HA2 -0.289 3.672 3.960 0.002 0.000 0.216 171 G HA3 -0.289 3.672 3.960 0.002 0.000 0.216 171 G C 1.301 176.270 174.900 0.115 0.000 1.162 171 G CA 0.922 46.115 45.100 0.155 0.000 0.777 171 G HN 0.347 nan 8.290 nan 0.000 0.539 172 M N 1.485 121.134 119.600 0.082 0.000 2.132 172 M HA 0.215 4.696 4.480 0.002 0.000 0.263 172 M C 2.628 179.010 176.300 0.137 0.000 1.065 172 M CA 1.668 57.024 55.300 0.093 0.000 1.122 172 M CB -0.336 32.294 32.600 0.050 0.000 1.365 172 M HN 0.206 nan 8.290 nan 0.000 0.411 173 A N -1.097 121.769 122.820 0.075 0.000 1.930 173 A HA -0.059 4.262 4.320 0.002 0.000 0.217 173 A C 2.123 179.727 177.584 0.034 0.000 1.175 173 A CA 1.771 53.840 52.037 0.053 0.000 0.627 173 A CB -1.112 17.896 19.000 0.013 0.000 0.815 173 A HN 0.381 nan 8.150 nan 0.000 0.443 174 V N -1.369 118.538 119.914 -0.012 0.000 2.427 174 V HA -0.201 3.920 4.120 0.002 0.000 0.248 174 V C 2.222 178.348 176.094 0.054 0.000 1.051 174 V CA 1.862 64.128 62.300 -0.057 0.000 1.048 174 V CB -0.936 30.750 31.823 -0.229 0.000 0.666 174 V HN 0.629 nan 8.190 nan 0.000 0.456 175 F N 1.793 121.737 119.950 -0.010 0.000 2.126 175 F HA -0.184 4.345 4.527 0.002 0.000 0.299 175 F C 2.252 178.060 175.800 0.012 0.000 1.096 175 F CA 1.767 59.767 58.000 0.001 0.000 1.255 175 F CB -0.244 38.762 39.000 0.011 0.000 0.997 175 F HN 0.186 nan 8.300 nan 0.000 0.479 176 N N 0.227 119.010 118.700 0.139 0.000 2.459 176 N HA -0.165 4.576 4.740 0.002 0.000 0.181 176 N C 1.754 177.323 175.510 0.099 0.000 1.046 176 N CA 0.858 53.968 53.050 0.101 0.000 0.904 176 N CB -0.334 38.245 38.487 0.153 0.000 0.964 176 N HN 0.566 nan 8.380 nan 0.000 0.444 177 Q N 0.131 119.968 119.800 0.063 0.000 2.212 177 Q HA 0.099 4.440 4.340 0.002 0.000 0.199 177 Q C 1.688 177.737 176.000 0.082 0.000 0.950 177 Q CA 0.504 56.374 55.803 0.112 0.000 0.863 177 Q CB 0.293 29.055 28.738 0.040 0.000 0.944 177 Q HN 0.290 nan 8.270 nan 0.000 0.465 178 L N -0.227 120.931 121.223 -0.110 0.000 2.298 178 L HA 0.119 4.460 4.340 0.002 0.000 0.209 178 L C 1.000 177.560 176.870 -0.516 0.000 1.084 178 L CA 0.509 55.200 54.840 -0.250 0.000 0.816 178 L CB 0.396 42.324 42.059 -0.219 0.000 0.967 178 L HN -0.097 nan 8.230 nan 0.000 0.460 179 K N 0.681 120.716 120.400 -0.608 0.000 3.206 179 K HA 0.132 4.453 4.320 0.002 0.000 0.180 179 K C -0.978 175.312 176.600 -0.518 0.000 1.088 179 K CA -0.718 55.121 56.287 -0.747 0.000 0.872 179 K CB -0.197 31.748 32.500 -0.925 0.000 0.976 179 K HN 0.080 nan 8.250 nan 0.000 0.564 180 W N 1.573 122.758 121.300 -0.193 0.000 2.209 180 W HA 0.142 4.804 4.660 0.003 0.000 0.344 180 W C 0.822 177.294 176.519 -0.079 0.000 1.285 180 W CA -0.695 56.586 57.345 -0.107 0.000 1.267 180 W CB 0.094 29.513 29.460 -0.070 0.000 1.167 180 W HN 0.238 nan 8.180 nan 0.000 0.574 181 L N 2.595 123.966 121.223 0.246 0.000 2.007 181 L HA -0.007 4.334 4.340 0.002 0.000 0.205 181 L C 0.805 177.804 176.870 0.216 0.000 1.073 181 L CA 1.570 56.505 54.840 0.157 0.000 0.744 181 L CB -0.375 41.772 42.059 0.146 0.000 0.898 181 L HN 0.501 nan 8.230 nan 0.000 0.435 182 V N -3.487 116.567 119.914 0.233 0.000 2.962 182 V HA 0.445 4.566 4.120 0.002 0.000 0.313 182 V C -1.015 175.060 176.094 -0.031 0.000 1.099 182 V CA -0.830 61.567 62.300 0.161 0.000 0.971 182 V CB 1.623 33.511 31.823 0.109 0.000 1.028 182 V HN 0.307 nan 8.190 nan 0.000 0.430 183 N N 2.889 121.462 118.700 -0.212 0.000 2.504 183 N HA 0.527 5.268 4.740 0.002 0.000 0.280 183 N C -2.027 173.331 175.510 -0.254 0.000 1.052 183 N CA -1.715 51.026 53.050 -0.514 0.000 0.887 183 N CB 2.806 40.610 38.487 -1.139 0.000 1.323 183 N HN 0.582 nan 8.380 nan 0.000 0.509 184 P HA -0.036 nan 4.420 nan 0.000 0.226 184 P C 0.534 177.772 177.300 -0.104 0.000 1.153 184 P CA 0.799 63.837 63.100 -0.104 0.000 0.777 184 P CB 0.353 32.008 31.700 -0.075 0.000 0.794 185 S N -0.389 115.219 115.700 -0.152 0.000 2.522 185 S HA 0.174 4.645 4.470 0.002 0.000 0.227 185 S C 1.216 175.763 174.600 -0.088 0.000 0.986 185 S CA 0.064 58.193 58.200 -0.120 0.000 0.929 185 S CB -0.503 62.606 63.200 -0.152 0.000 0.769 185 S HN 0.245 nan 8.310 nan 0.000 0.529 186 A N 3.152 125.919 122.820 -0.087 0.000 2.520 186 A HA 0.354 4.675 4.320 0.002 0.000 0.245 186 A C -2.459 175.115 177.584 -0.016 0.000 1.072 186 A CA -1.035 50.982 52.037 -0.033 0.000 0.761 186 A CB -0.315 18.684 19.000 -0.001 0.000 1.004 186 A HN 0.104 nan 8.150 nan 0.000 0.499 187 P HA 0.173 nan 4.420 nan 0.000 0.263 187 P C -0.110 177.191 177.300 0.001 0.000 1.195 187 P CA 0.505 63.603 63.100 -0.003 0.000 0.762 187 P CB 0.605 32.305 31.700 -0.000 0.000 0.799 188 T N -0.864 113.691 114.554 0.001 0.000 2.807 188 T HA 0.261 4.612 4.350 0.002 0.000 0.279 188 T C 1.169 175.872 174.700 0.005 0.000 0.993 188 T CA -0.572 61.530 62.100 0.004 0.000 0.970 188 T CB 0.895 69.768 68.868 0.008 0.000 0.950 188 T HN 0.117 nan 8.240 nan 0.000 0.441 189 T N 2.773 117.329 114.554 0.004 0.000 2.699 189 T HA -0.016 4.335 4.350 0.002 0.000 0.268 189 T C 0.871 175.576 174.700 0.009 0.000 1.036 189 T CA 1.212 63.315 62.100 0.005 0.000 1.147 189 T CB -0.456 68.413 68.868 0.003 0.000 0.862 189 T HN 0.634 nan 8.240 nan 0.000 0.446 190 I N 1.545 122.123 120.570 0.013 0.000 2.325 190 I HA 0.397 4.568 4.170 0.002 0.000 0.291 190 I C 0.517 176.645 176.117 0.018 0.000 1.019 190 I CA -0.993 60.318 61.300 0.018 0.000 1.302 190 I CB 1.020 39.036 38.000 0.027 0.000 1.401 190 I HN 0.102 nan 8.210 nan 0.000 0.485 191 A N 5.379 128.208 122.820 0.015 0.000 2.425 191 A HA 0.130 4.451 4.320 0.002 0.000 0.242 191 A C 1.192 178.787 177.584 0.017 0.000 1.077 191 A CA -0.238 51.807 52.037 0.013 0.000 0.781 191 A CB 0.767 19.773 19.000 0.009 0.000 1.020 191 A HN 0.688 nan 8.150 nan 0.000 0.494 192 V N 1.543 121.466 119.914 0.015 0.000 2.490 192 V HA -0.271 3.850 4.120 0.002 0.000 0.250 192 V C 2.492 178.596 176.094 0.016 0.000 1.061 192 V CA 2.775 65.086 62.300 0.018 0.000 1.064 192 V CB -0.845 30.985 31.823 0.013 0.000 0.670 192 V HN 1.063 nan 8.190 nan 0.000 0.461 193 Q N -1.183 118.625 119.800 0.012 0.000 2.291 193 Q HA -0.191 4.151 4.340 0.002 0.000 0.205 193 Q C 1.754 177.762 176.000 0.014 0.000 0.970 193 Q CA 1.641 57.450 55.803 0.011 0.000 0.876 193 Q CB -0.338 28.405 28.738 0.008 0.000 0.935 193 Q HN 0.618 nan 8.270 nan 0.000 0.455 194 E N 1.258 121.468 120.200 0.017 0.000 2.051 194 E HA -0.004 4.347 4.350 0.002 0.000 0.189 194 E C 0.776 177.391 176.600 0.025 0.000 0.979 194 E CA 1.233 57.645 56.400 0.020 0.000 0.803 194 E CB 0.319 30.032 29.700 0.021 0.000 0.761 194 E HN 0.499 nan 8.360 nan 0.000 0.451 195 S N 0.220 115.939 115.700 0.031 0.000 2.645 195 S HA 0.380 4.851 4.470 0.002 0.000 0.268 195 S C -1.135 173.497 174.600 0.054 0.000 1.110 195 S CA -1.169 57.055 58.200 0.040 0.000 0.823 195 S CB 1.458 64.687 63.200 0.049 0.000 1.091 195 S HN 0.234 nan 8.310 nan 0.000 0.466 196 N N -0.180 118.560 118.700 0.067 0.000 2.416 196 N HA 0.347 5.088 4.740 0.002 0.000 0.276 196 N C -1.884 173.714 175.510 0.147 0.000 1.261 196 N CA -0.594 52.514 53.050 0.098 0.000 0.790 196 N CB 1.308 39.840 38.487 0.075 0.000 1.554 196 N HN 0.659 nan 8.380 nan 0.000 0.481 197 Y N 1.857 122.183 120.300 0.042 0.000 2.442 197 Y HA 0.255 4.807 4.550 0.003 0.000 0.330 197 Y C -1.231 174.696 175.900 0.045 0.000 1.129 197 Y CA -1.167 56.967 58.100 0.057 0.000 1.365 197 Y CB 0.875 39.390 38.460 0.092 0.000 1.233 197 Y HN 0.471 nan 8.280 nan 0.000 0.529 198 P HA 0.078 nan 4.420 nan 0.000 0.255 198 P C -0.632 176.506 177.300 -0.270 0.000 1.248 198 P CA 0.636 63.597 63.100 -0.231 0.000 0.807 198 P CB 0.504 32.073 31.700 -0.218 0.000 1.150 199 L N 0.469 121.452 121.223 -0.400 0.000 2.322 199 L HA 0.416 4.757 4.340 0.002 0.000 0.279 199 L C 0.544 177.278 176.870 -0.227 0.000 1.036 199 L CA -0.856 53.769 54.840 -0.359 0.000 0.807 199 L CB 1.223 42.982 42.059 -0.500 0.000 1.226 199 L HN -0.289 nan 8.230 nan 0.000 0.433 200 K N 2.762 122.979 120.400 -0.304 0.000 2.221 200 K HA 0.575 4.896 4.320 0.002 0.000 0.258 200 K C -1.048 175.342 176.600 -0.350 0.000 0.944 200 K CA -0.426 55.770 56.287 -0.151 0.000 0.823 200 K CB 2.058 34.528 32.500 -0.049 0.000 1.113 200 K HN 0.202 nan 8.250 nan 0.000 0.431 201 F N 0.571 120.566 119.950 0.075 0.000 2.492 201 F HA 0.278 4.807 4.527 0.003 0.000 0.327 201 F C 1.264 177.103 175.800 0.064 0.000 1.079 201 F CA -0.842 57.202 58.000 0.073 0.000 0.967 201 F CB 1.108 40.163 39.000 0.091 0.000 1.169 201 F HN 0.428 nan 8.300 nan 0.000 0.472 202 N N 2.133 120.970 118.700 0.229 0.000 2.454 202 N HA -0.024 4.717 4.740 0.002 0.000 0.254 202 N C -0.233 175.384 175.510 0.177 0.000 1.228 202 N CA 0.253 53.396 53.050 0.155 0.000 0.900 202 N CB 0.749 39.306 38.487 0.116 0.000 1.089 202 N HN 0.850 nan 8.380 nan 0.000 0.449 203 Q N 1.233 121.118 119.800 0.141 0.000 2.115 203 Q HA 0.105 4.446 4.340 0.002 0.000 0.249 203 Q C -0.384 175.691 176.000 0.126 0.000 0.830 203 Q CA -0.236 55.657 55.803 0.150 0.000 1.104 203 Q CB -0.095 28.739 28.738 0.159 0.000 1.207 203 Q HN 0.715 nan 8.270 nan 0.000 0.464 204 Q N -0.108 119.744 119.800 0.087 0.000 2.139 204 Q HA 0.241 4.582 4.340 0.002 0.000 0.301 204 Q C -0.391 175.620 176.000 0.018 0.000 0.874 204 Q CA -0.563 55.272 55.803 0.054 0.000 1.116 204 Q CB 0.165 28.931 28.738 0.046 0.000 1.278 204 Q HN 0.174 nan 8.270 nan 0.000 0.426 205 N N 0.302 119.010 118.700 0.014 0.000 2.727 205 N HA -0.189 4.552 4.740 0.002 0.000 0.249 205 N C -0.487 175.022 175.510 -0.001 0.000 1.048 205 N CA 1.040 54.081 53.050 -0.015 0.000 0.714 205 N CB -1.299 37.144 38.487 -0.074 0.000 0.959 205 N HN 0.481 nan 8.380 nan 0.000 0.544 206 S N -0.520 115.192 115.700 0.020 0.000 2.555 206 S HA -0.132 4.339 4.470 0.002 0.000 0.230 206 S C 1.789 176.397 174.600 0.014 0.000 0.978 206 S CA 0.772 58.982 58.200 0.017 0.000 0.934 206 S CB -0.020 63.195 63.200 0.025 0.000 0.766 206 S HN 0.685 nan 8.310 nan 0.000 0.533 207 Q N 1.353 121.162 119.800 0.015 0.000 2.291 207 Q HA -0.115 4.226 4.340 0.002 0.000 0.206 207 Q C 1.147 177.148 176.000 0.002 0.000 0.976 207 Q CA 1.648 57.458 55.803 0.012 0.000 0.875 207 Q CB -1.030 27.716 28.738 0.014 0.000 0.927 207 Q HN 0.616 nan 8.270 nan 0.000 0.450 208 T N -3.163 111.389 114.554 -0.005 0.000 3.200 208 T HA 0.695 5.046 4.350 0.002 0.000 0.284 208 T C 0.513 175.209 174.700 -0.008 0.000 1.009 208 T CA -0.059 62.036 62.100 -0.009 0.000 0.907 208 T CB 0.556 69.414 68.868 -0.016 0.000 1.120 208 T HN 0.390 nan 8.240 nan 0.000 0.534 209 A N 0.000 122.818 122.820 -0.003 0.000 2.254 209 A HA 0.000 4.321 4.320 0.002 0.000 0.244 209 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 209 A CB 0.000 19.002 19.000 0.003 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486