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 1dbv_1_O DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNGLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.560 177.584 -0.040 0.000 1.274 0 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 0 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 1 V N 3.742 123.626 119.914 -0.050 0.000 2.415 1 V HA 0.193 4.313 4.120 0.000 0.000 0.267 1 V C 0.138 176.194 176.094 -0.064 0.000 1.042 1 V CA -0.072 62.194 62.300 -0.056 0.000 1.000 1 V CB 0.278 32.062 31.823 -0.065 0.000 1.015 1 V HN 0.374 nan 8.190 nan 0.000 0.478 2 K N 4.019 124.387 120.400 -0.053 0.000 2.368 2 K HA 0.471 4.791 4.320 0.000 0.000 0.282 2 K C -0.544 176.006 176.600 -0.084 0.000 1.035 2 K CA -0.233 56.024 56.287 -0.051 0.000 0.973 2 K CB 1.135 33.624 32.500 -0.019 0.000 0.957 2 K HN 0.454 nan 8.250 nan 0.000 0.474 3 V N 1.484 121.340 119.914 -0.097 0.000 2.864 3 V HA 0.609 4.729 4.120 0.000 0.000 0.314 3 V C 0.231 176.233 176.094 -0.153 0.000 1.073 3 V CA -0.822 61.387 62.300 -0.152 0.000 0.956 3 V CB 2.180 33.920 31.823 -0.139 0.000 1.023 3 V HN 0.950 nan 8.190 nan 0.000 0.435 4 G N 2.630 111.242 108.800 -0.312 0.000 2.542 4 G HA2 0.741 4.701 3.960 0.000 0.000 0.311 4 G HA3 0.741 4.701 3.960 0.000 0.000 0.311 4 G C -1.236 173.504 174.900 -0.268 0.000 1.298 4 G CA -0.573 44.329 45.100 -0.329 0.000 0.973 4 G HN 0.582 nan 8.290 nan 0.000 0.487 5 I N 1.880 122.458 120.570 0.014 0.000 2.330 5 I HA 0.185 4.355 4.170 0.000 0.000 0.289 5 I C -0.449 175.787 176.117 0.199 0.000 1.001 5 I CA -0.867 60.496 61.300 0.106 0.000 1.193 5 I CB 1.753 39.922 38.000 0.281 0.000 1.345 5 I HN 0.276 nan 8.210 nan 0.000 0.461 6 N N 5.324 124.118 118.700 0.157 0.000 2.462 6 N HA 0.510 5.250 4.740 0.000 0.000 0.242 6 N C -0.191 175.488 175.510 0.283 0.000 1.010 6 N CA 0.250 53.470 53.050 0.284 0.000 0.939 6 N CB 1.020 39.695 38.487 0.314 0.000 1.127 6 N HN 0.851 nan 8.380 nan 0.000 0.509 7 G N 2.976 111.955 108.800 0.298 0.000 3.383 7 G HA2 -0.185 3.775 3.960 0.000 0.000 0.685 7 G HA3 -0.185 3.775 3.960 0.000 0.000 0.685 7 G C -0.756 174.348 174.900 0.340 0.000 1.104 7 G CA -0.814 44.457 45.100 0.285 0.000 0.957 7 G HN 0.455 nan 8.290 nan 0.000 0.461 8 F N 3.728 123.744 119.950 0.112 0.000 2.894 8 F HA 0.526 5.053 4.527 0.001 0.000 0.310 8 F C 1.221 177.068 175.800 0.079 0.000 1.204 8 F CA -0.088 57.964 58.000 0.086 0.000 1.290 8 F CB 0.071 39.106 39.000 0.058 0.000 1.317 8 F HN 0.657 nan 8.300 nan 0.000 0.545 9 G N 0.735 109.565 108.800 0.051 0.000 2.945 9 G HA2 0.155 4.115 3.960 0.000 0.000 0.156 9 G HA3 0.155 4.115 3.960 0.000 0.000 0.156 9 G C 1.122 175.992 174.900 -0.051 0.000 1.375 9 G CA -0.323 44.781 45.100 0.006 0.000 1.039 9 G HN 0.066 nan 8.290 nan 0.000 0.586 10 R N -0.564 119.944 120.500 0.013 0.000 2.096 10 R HA -0.055 4.285 4.340 0.000 0.000 0.240 10 R C 2.378 178.698 176.300 0.032 0.000 1.139 10 R CA 0.941 57.060 56.100 0.032 0.000 0.952 10 R CB -0.982 29.362 30.300 0.074 0.000 0.854 10 R HN 0.393 nan 8.270 nan 0.000 0.436 11 I N -0.279 120.327 120.570 0.061 0.000 2.277 11 I HA -0.058 4.113 4.170 0.000 0.000 0.243 11 I C 2.407 178.567 176.117 0.073 0.000 1.094 11 I CA 1.341 62.701 61.300 0.101 0.000 1.393 11 I CB -1.806 36.286 38.000 0.154 0.000 1.078 11 I HN 0.196 nan 8.210 nan 0.000 0.417 12 G N 1.353 110.188 108.800 0.059 0.000 2.491 12 G HA2 -0.265 3.696 3.960 0.000 0.000 0.218 12 G HA3 -0.265 3.696 3.960 0.000 0.000 0.218 12 G C 1.847 176.704 174.900 -0.073 0.000 1.180 12 G CA 0.511 45.661 45.100 0.083 0.000 0.774 12 G HN 0.315 nan 8.290 nan 0.000 0.562 13 R N 0.097 120.347 120.500 -0.416 0.000 2.120 13 R HA -0.012 4.328 4.340 0.000 0.000 0.234 13 R C 2.216 178.434 176.300 -0.136 0.000 1.123 13 R CA 1.037 56.799 56.100 -0.563 0.000 0.975 13 R CB -0.269 29.656 30.300 -0.624 0.000 0.866 13 R HN 0.299 nan 8.270 nan 0.000 0.446 14 N N 0.263 118.920 118.700 -0.072 0.000 2.354 14 N HA -0.060 4.680 4.740 0.000 0.000 0.179 14 N C 1.737 177.246 175.510 -0.003 0.000 1.021 14 N CA 0.676 53.703 53.050 -0.038 0.000 0.887 14 N CB 0.240 38.700 38.487 -0.045 0.000 0.974 14 N HN 0.018 nan 8.380 nan 0.000 0.437 15 V N 0.728 120.664 119.914 0.036 0.000 2.453 15 V HA -0.146 3.974 4.120 0.000 0.000 0.247 15 V C 1.933 178.044 176.094 0.028 0.000 1.048 15 V CA 0.970 63.278 62.300 0.012 0.000 1.049 15 V CB -0.563 31.286 31.823 0.044 0.000 0.672 15 V HN 0.124 nan 8.190 nan 0.000 0.457 16 F N 1.265 121.213 119.950 -0.003 0.000 2.075 16 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 16 F C 2.641 178.432 175.800 -0.015 0.000 1.113 16 F CA 1.811 59.838 58.000 0.045 0.000 1.218 16 F CB -0.240 38.865 39.000 0.175 0.000 0.984 16 F HN -0.051 nan 8.300 nan 0.000 0.472 17 R N 0.048 120.677 120.500 0.214 0.000 2.083 17 R HA -0.200 4.141 4.340 0.000 0.000 0.237 17 R C 2.398 178.668 176.300 -0.050 0.000 1.137 17 R CA 1.390 57.547 56.100 0.094 0.000 0.951 17 R CB -1.021 29.305 30.300 0.045 0.000 0.851 17 R HN 0.410 nan 8.270 nan 0.000 0.434 18 A N 1.254 123.985 122.820 -0.149 0.000 1.902 18 A HA -0.110 4.210 4.320 0.000 0.000 0.217 18 A C 2.388 179.790 177.584 -0.303 0.000 1.181 18 A CA 1.664 53.471 52.037 -0.384 0.000 0.623 18 A CB -0.631 17.956 19.000 -0.689 0.000 0.818 18 A HN 0.411 nan 8.150 nan 0.000 0.443 19 A N -0.230 122.434 122.820 -0.259 0.000 2.024 19 A HA -0.063 4.257 4.320 0.000 0.000 0.220 19 A C 2.084 179.519 177.584 -0.248 0.000 1.164 19 A CA 1.459 53.337 52.037 -0.265 0.000 0.643 19 A CB -0.623 18.181 19.000 -0.327 0.000 0.806 19 A HN 0.504 nan 8.150 nan 0.000 0.451 20 L N -0.550 120.534 121.223 -0.232 0.000 2.191 20 L HA -0.156 4.184 4.340 0.000 0.000 0.212 20 L C 1.746 178.557 176.870 -0.097 0.000 1.103 20 L CA 1.204 55.949 54.840 -0.159 0.000 0.769 20 L CB -0.352 41.659 42.059 -0.079 0.000 0.908 20 L HN 0.313 nan 8.230 nan 0.000 0.438 21 K N -0.614 119.733 120.400 -0.087 0.000 2.444 21 K HA 0.105 4.425 4.320 0.000 0.000 0.193 21 K C 0.286 176.855 176.600 -0.051 0.000 1.024 21 K CA 0.016 56.276 56.287 -0.045 0.000 1.077 21 K CB -0.380 32.121 32.500 0.001 0.000 0.833 21 K HN 0.207 nan 8.250 nan 0.000 0.517 22 N N 2.242 120.891 118.700 -0.085 0.000 2.430 22 N HA 0.149 4.889 4.740 0.000 0.000 0.292 22 N C -1.830 173.640 175.510 -0.067 0.000 1.051 22 N CA -1.401 51.605 53.050 -0.074 0.000 0.917 22 N CB 2.217 40.645 38.487 -0.099 0.000 1.164 22 N HN -0.150 nan 8.380 nan 0.000 0.484 23 P HA 0.079 nan 4.420 nan 0.000 0.220 23 P C 0.206 177.479 177.300 -0.045 0.000 1.154 23 P CA 0.668 63.743 63.100 -0.041 0.000 0.837 23 P CB 0.739 32.423 31.700 -0.027 0.000 0.815 24 D N 1.133 121.506 120.400 -0.046 0.000 2.144 24 D HA -0.025 4.615 4.640 0.000 0.000 0.200 24 D C 1.589 177.853 176.300 -0.059 0.000 0.978 24 D CA 0.834 54.806 54.000 -0.047 0.000 0.833 24 D CB -0.114 40.661 40.800 -0.041 0.000 0.961 24 D HN 0.376 nan 8.370 nan 0.000 0.470 25 I N -2.098 118.427 120.570 -0.075 0.000 3.205 25 I HA 0.555 4.726 4.170 0.000 0.000 0.310 25 I C -0.402 175.656 176.117 -0.099 0.000 1.089 25 I CA -0.891 60.356 61.300 -0.089 0.000 1.023 25 I CB 1.936 39.874 38.000 -0.105 0.000 1.269 25 I HN -0.297 nan 8.210 nan 0.000 0.512 26 E N 1.834 121.971 120.200 -0.106 0.000 2.428 26 E HA 0.312 4.662 4.350 0.000 0.000 0.307 26 E C -1.946 174.588 176.600 -0.110 0.000 0.902 26 E CA -0.575 55.757 56.400 -0.113 0.000 0.799 26 E CB 2.058 31.713 29.700 -0.074 0.000 1.351 26 E HN 0.573 nan 8.360 nan 0.000 0.392 27 V N 4.988 124.804 119.914 -0.163 0.000 2.479 27 V HA 0.052 4.172 4.120 0.000 0.000 0.281 27 V C 1.233 177.325 176.094 -0.003 0.000 1.031 27 V CA 0.390 62.631 62.300 -0.099 0.000 1.038 27 V CB 0.925 32.648 31.823 -0.168 0.000 0.981 27 V HN 0.660 nan 8.190 nan 0.000 0.478 28 V N 1.719 121.660 119.914 0.045 0.000 3.645 28 V HA 0.782 4.902 4.120 0.000 0.000 0.275 28 V C 0.526 176.694 176.094 0.124 0.000 1.356 28 V CA 0.598 62.945 62.300 0.077 0.000 1.051 28 V CB 0.175 32.032 31.823 0.057 0.000 0.828 28 V HN 0.922 nan 8.190 nan 0.000 0.441 29 A N 0.560 123.479 122.820 0.166 0.000 2.589 29 A HA 0.828 5.148 4.320 0.000 0.000 0.296 29 A C -0.998 176.716 177.584 0.218 0.000 1.062 29 A CA 0.012 52.171 52.037 0.203 0.000 0.686 29 A CB 2.075 21.269 19.000 0.323 0.000 1.282 29 A HN 1.414 nan 8.150 nan 0.000 0.404 30 V N -0.325 119.647 119.914 0.098 0.000 2.686 30 V HA 0.818 4.939 4.120 0.000 0.000 0.306 30 V C -0.885 175.216 176.094 0.010 0.000 1.065 30 V CA -0.861 61.446 62.300 0.011 0.000 0.894 30 V CB 1.766 33.332 31.823 -0.429 0.000 1.004 30 V HN 0.930 nan 8.190 nan 0.000 0.424 31 N N 2.696 121.478 118.700 0.136 0.000 2.424 31 N HA 0.832 5.572 4.740 0.000 0.000 0.271 31 N C -0.232 175.349 175.510 0.118 0.000 0.985 31 N CA 0.456 53.570 53.050 0.107 0.000 0.921 31 N CB 1.935 40.529 38.487 0.178 0.000 1.149 31 N HN 1.348 nan 8.380 nan 0.000 0.492 32 G N 1.870 110.712 108.800 0.070 0.000 2.706 32 G HA2 0.373 4.333 3.960 0.000 0.000 0.297 32 G HA3 0.373 4.333 3.960 0.000 0.000 0.297 32 G C -0.602 174.348 174.900 0.084 0.000 1.403 32 G CA -0.652 44.519 45.100 0.118 0.000 0.954 32 G HN 0.533 nan 8.290 nan 0.000 0.500 33 L N 1.811 123.094 121.223 0.100 0.000 2.821 33 L HA 0.357 4.698 4.340 0.000 0.000 0.239 33 L C 0.858 177.764 176.870 0.061 0.000 1.391 33 L CA 0.166 55.051 54.840 0.074 0.000 1.231 33 L CB -0.496 41.610 42.059 0.079 0.000 1.598 33 L HN 0.543 nan 8.230 nan 0.000 0.428 37 A N 1.337 124.157 122.820 0.001 0.000 1.978 37 A HA -0.223 4.097 4.320 0.000 0.000 0.220 37 A C 1.678 179.275 177.584 0.021 0.000 1.170 37 A CA 2.196 54.228 52.037 -0.007 0.000 0.636 37 A CB -0.960 18.031 19.000 -0.014 0.000 0.810 37 A HN 0.607 nan 8.150 nan 0.000 0.448 38 N N -0.510 118.209 118.700 0.032 0.000 2.106 38 N HA -0.092 4.648 4.740 0.000 0.000 0.188 38 N C 1.703 177.266 175.510 0.087 0.000 1.029 38 N CA 2.024 55.106 53.050 0.055 0.000 0.848 38 N CB -0.551 37.961 38.487 0.042 0.000 1.007 38 N HN 0.430 nan 8.380 nan 0.000 0.423 39 T N 1.082 115.680 114.554 0.074 0.000 2.720 39 T HA -0.056 4.294 4.350 0.000 0.000 0.268 39 T C 1.882 176.675 174.700 0.155 0.000 1.037 39 T CA 0.815 62.973 62.100 0.098 0.000 1.144 39 T CB -0.335 68.574 68.868 0.068 0.000 0.864 39 T HN 0.133 nan 8.240 nan 0.000 0.444 40 L N 0.675 121.980 121.223 0.137 0.000 2.056 40 L HA -0.060 4.280 4.340 0.000 0.000 0.207 40 L C 3.085 180.066 176.870 0.185 0.000 1.078 40 L CA 1.216 56.177 54.840 0.202 0.000 0.749 40 L CB -0.722 41.403 42.059 0.109 0.000 0.901 40 L HN 0.246 nan 8.230 nan 0.000 0.433 41 A N -0.659 122.228 122.820 0.112 0.000 1.933 41 A HA -0.285 4.035 4.320 0.000 0.000 0.218 41 A C 2.078 179.726 177.584 0.105 0.000 1.175 41 A CA 1.893 53.976 52.037 0.077 0.000 0.628 41 A CB -0.790 18.242 19.000 0.054 0.000 0.814 41 A HN 0.523 nan 8.150 nan 0.000 0.444 42 H N -0.262 118.863 119.070 0.091 0.000 2.299 42 H HA 0.050 4.606 4.556 0.000 0.000 0.302 42 H C 1.763 177.181 175.328 0.150 0.000 1.078 42 H CA 1.820 57.958 56.048 0.151 0.000 1.323 42 H CB -0.200 29.648 29.762 0.143 0.000 1.381 42 H HN 0.337 nan 8.280 nan 0.000 0.498 43 L N -0.093 121.283 121.223 0.255 0.000 2.191 43 L HA -0.139 4.201 4.340 0.000 0.000 0.212 43 L C 2.240 179.129 176.870 0.033 0.000 1.103 43 L CA 0.723 55.659 54.840 0.160 0.000 0.769 43 L CB -0.229 41.917 42.059 0.145 0.000 0.908 43 L HN 0.365 nan 8.230 nan 0.000 0.438 44 L N -0.631 120.598 121.223 0.010 0.000 2.209 44 L HA -0.076 4.264 4.340 0.000 0.000 0.207 44 L C 2.371 179.176 176.870 -0.108 0.000 1.094 44 L CA 1.534 56.334 54.840 -0.066 0.000 0.790 44 L CB -0.322 41.718 42.059 -0.033 0.000 0.932 44 L HN -0.004 nan 8.230 nan 0.000 0.447 45 K N -1.159 119.133 120.400 -0.179 0.000 2.001 45 K HA -0.078 4.242 4.320 0.000 0.000 0.208 45 K C -0.343 175.936 176.600 -0.534 0.000 1.048 45 K CA 1.163 57.205 56.287 -0.410 0.000 0.932 45 K CB -0.054 32.078 32.500 -0.613 0.000 0.715 45 K HN 0.197 nan 8.250 nan 0.000 0.437 46 Y N 0.832 121.037 120.300 -0.158 0.000 2.369 46 Y HA 0.233 4.783 4.550 -0.000 0.000 0.337 46 Y C -0.538 175.332 175.900 -0.051 0.000 0.961 46 Y CA -1.195 56.830 58.100 -0.124 0.000 1.186 46 Y CB 1.165 39.492 38.460 -0.221 0.000 1.139 46 Y HN -0.042 nan 8.280 nan 0.000 0.494 47 D N 1.336 121.804 120.400 0.113 0.000 2.391 47 D HA 0.196 4.837 4.640 0.000 0.000 0.245 47 D C 0.198 176.544 176.300 0.077 0.000 1.069 47 D CA -0.146 53.915 54.000 0.101 0.000 0.831 47 D CB 1.959 42.836 40.800 0.129 0.000 1.204 47 D HN 0.516 nan 8.370 nan 0.000 0.503 48 S N 1.793 117.526 115.700 0.055 0.000 2.447 48 S HA -0.063 4.407 4.470 0.000 0.000 0.233 48 S C 1.736 176.309 174.600 -0.045 0.000 1.006 48 S CA 0.433 58.645 58.200 0.021 0.000 0.957 48 S CB 0.385 63.604 63.200 0.032 0.000 0.773 48 S HN 0.475 nan 8.310 nan 0.000 0.507 49 V N -0.032 119.810 119.914 -0.119 0.000 3.212 49 V HA 0.118 4.238 4.120 0.000 0.000 0.244 49 V C 1.252 177.052 176.094 -0.490 0.000 1.151 49 V CA 0.619 62.718 62.300 -0.336 0.000 1.119 49 V CB -0.277 31.255 31.823 -0.485 0.000 0.838 49 V HN 0.503 nan 8.190 nan 0.000 0.470 50 H N 0.110 119.186 119.070 0.011 0.000 2.755 50 H HA 0.480 5.036 4.556 0.000 0.000 0.273 50 H C 1.276 176.609 175.328 0.010 0.000 1.055 50 H CA 0.834 56.888 56.048 0.009 0.000 1.191 50 H CB 0.965 30.737 29.762 0.016 0.000 1.536 50 H HN 0.456 nan 8.280 nan 0.000 0.529 51 G N 1.895 110.742 108.800 0.078 0.000 2.681 51 G HA2 -0.268 3.693 3.960 0.000 0.000 0.220 51 G HA3 -0.268 3.693 3.960 0.000 0.000 0.220 51 G C -0.448 174.486 174.900 0.057 0.000 1.353 51 G CA -0.785 44.355 45.100 0.067 0.000 0.872 51 G HN 0.328 nan 8.290 nan 0.000 0.557 52 R N -0.699 119.820 120.500 0.033 0.000 2.491 52 R HA 0.430 4.770 4.340 0.000 0.000 0.283 52 R C 0.467 176.727 176.300 -0.067 0.000 1.072 52 R CA -0.652 55.411 56.100 -0.060 0.000 1.048 52 R CB 0.767 31.039 30.300 -0.046 0.000 0.983 52 R HN 0.577 nan 8.270 nan 0.000 0.450 53 L N 2.927 124.074 121.223 -0.128 0.000 2.360 53 L HA 0.054 4.395 4.340 0.000 0.000 0.276 53 L C -0.443 176.391 176.870 -0.060 0.000 1.121 53 L CA 0.415 55.214 54.840 -0.070 0.000 0.845 53 L CB 0.678 42.692 42.059 -0.074 0.000 1.143 53 L HN 0.522 nan 8.230 nan 0.000 0.452 54 D N 6.788 127.176 120.400 -0.019 0.000 2.522 54 D HA 0.532 5.172 4.640 0.000 0.000 0.218 54 D C -0.393 175.907 176.300 -0.000 0.000 1.149 54 D CA 0.370 54.362 54.000 -0.012 0.000 0.981 54 D CB 0.604 41.404 40.800 -0.000 0.000 1.041 54 D HN 0.718 nan 8.370 nan 0.000 0.518 55 A N 1.746 124.562 122.820 -0.007 0.000 2.581 55 A HA 0.231 4.551 4.320 0.000 0.000 0.294 55 A C -0.882 176.702 177.584 -0.001 0.000 1.035 55 A CA -0.808 51.236 52.037 0.011 0.000 0.684 55 A CB 1.260 20.284 19.000 0.040 0.000 1.282 55 A HN 0.063 nan 8.150 nan 0.000 0.417 56 E N 0.979 121.185 120.200 0.010 0.000 2.180 56 E HA 0.428 4.778 4.350 0.000 0.000 0.283 56 E C -0.814 175.793 176.600 0.013 0.000 1.061 56 E CA 0.033 56.437 56.400 0.006 0.000 0.861 56 E CB 1.312 31.019 29.700 0.012 0.000 1.056 56 E HN 0.426 nan 8.360 nan 0.000 0.407 57 V N 3.363 123.274 119.914 -0.005 0.000 2.384 57 V HA 0.404 4.524 4.120 0.000 0.000 0.287 57 V C 0.292 176.388 176.094 0.005 0.000 1.020 57 V CA -0.488 61.810 62.300 -0.003 0.000 0.850 57 V CB 1.383 33.183 31.823 -0.037 0.000 0.987 57 V HN 0.720 nan 8.190 nan 0.000 0.436 58 S N 3.982 119.691 115.700 0.015 0.000 2.685 58 S HA 0.868 5.338 4.470 0.000 0.000 0.282 58 S C -1.196 173.415 174.600 0.019 0.000 1.159 58 S CA -0.796 57.417 58.200 0.021 0.000 0.833 58 S CB 2.253 65.466 63.200 0.022 0.000 1.151 58 S HN 0.404 nan 8.310 nan 0.000 0.485 59 V N 2.197 122.124 119.914 0.021 0.000 2.483 59 V HA 0.543 4.663 4.120 0.000 0.000 0.297 59 V C -0.619 175.483 176.094 0.014 0.000 1.027 59 V CA -0.702 61.608 62.300 0.016 0.000 0.855 59 V CB 1.428 33.262 31.823 0.019 0.000 0.995 59 V HN 0.963 nan 8.190 nan 0.000 0.424 60 N N 3.724 122.431 118.700 0.011 0.000 2.511 60 N HA 0.490 5.230 4.740 0.000 0.000 0.249 60 N C 0.631 176.145 175.510 0.006 0.000 0.971 60 N CA 0.795 53.851 53.050 0.010 0.000 0.938 60 N CB 1.728 40.222 38.487 0.011 0.000 1.131 60 N HN 0.990 nan 8.380 nan 0.000 0.505 61 G N 4.082 112.886 108.800 0.005 0.000 2.565 61 G HA2 -0.385 3.576 3.960 0.000 0.000 0.295 61 G HA3 -0.385 3.576 3.960 0.000 0.000 0.295 61 G C 0.398 175.297 174.900 -0.001 0.000 1.165 61 G CA 0.358 45.459 45.100 0.002 0.000 0.977 61 G HN 0.655 nan 8.290 nan 0.000 0.546 62 N N 1.600 120.297 118.700 -0.006 0.000 2.280 62 N HA 0.038 4.778 4.740 0.000 0.000 0.192 62 N C 0.485 175.984 175.510 -0.018 0.000 1.109 62 N CA 0.275 53.318 53.050 -0.012 0.000 0.855 62 N CB -0.094 38.384 38.487 -0.016 0.000 0.974 62 N HN 0.645 nan 8.380 nan 0.000 0.482 63 N N 0.212 118.905 118.700 -0.012 0.000 2.477 63 N HA 0.347 5.087 4.740 0.000 0.000 0.284 63 N C -0.933 174.570 175.510 -0.012 0.000 1.182 63 N CA -0.558 52.483 53.050 -0.014 0.000 0.949 63 N CB 1.816 40.301 38.487 -0.003 0.000 1.204 63 N HN -0.008 nan 8.380 nan 0.000 0.526 64 L N 1.266 122.478 121.223 -0.018 0.000 2.334 64 L HA 0.562 4.903 4.340 0.000 0.000 0.275 64 L C -0.674 176.207 176.870 0.019 0.000 1.036 64 L CA -0.928 53.904 54.840 -0.013 0.000 0.807 64 L CB 1.741 43.766 42.059 -0.057 0.000 1.231 64 L HN 0.200 nan 8.230 nan 0.000 0.438 65 V N 3.137 123.068 119.914 0.027 0.000 2.409 65 V HA 0.345 4.465 4.120 0.000 0.000 0.290 65 V C -0.306 175.822 176.094 0.057 0.000 1.017 65 V CA -0.574 61.752 62.300 0.043 0.000 0.841 65 V CB 1.886 33.727 31.823 0.030 0.000 1.003 65 V HN 0.409 nan 8.190 nan 0.000 0.426 66 V N 4.884 124.855 119.914 0.094 0.000 2.350 66 V HA 0.471 4.591 4.120 0.000 0.000 0.285 66 V C 0.376 176.522 176.094 0.088 0.000 1.014 66 V CA -0.694 61.676 62.300 0.117 0.000 0.831 66 V CB 1.313 33.284 31.823 0.247 0.000 1.000 66 V HN 0.978 nan 8.190 nan 0.000 0.433 67 N N 4.469 123.205 118.700 0.058 0.000 2.725 67 N HA -0.217 4.523 4.740 0.000 0.000 0.251 67 N C 1.249 176.779 175.510 0.033 0.000 1.031 67 N CA 1.554 54.628 53.050 0.039 0.000 0.720 67 N CB -1.022 37.486 38.487 0.036 0.000 0.930 67 N HN 1.442 nan 8.380 nan 0.000 0.543 68 G N -1.463 107.356 108.800 0.032 0.000 2.267 68 G HA2 -0.377 3.583 3.960 0.000 0.000 0.257 68 G HA3 -0.377 3.583 3.960 0.000 0.000 0.257 68 G C 0.075 174.993 174.900 0.030 0.000 0.998 68 G CA 0.910 46.026 45.100 0.027 0.000 0.620 68 G HN 0.531 nan 8.290 nan 0.000 0.529 69 K N 1.141 121.565 120.400 0.040 0.000 2.227 69 K HA 0.471 4.791 4.320 0.000 0.000 0.280 69 K C 0.005 176.641 176.600 0.059 0.000 1.041 69 K CA -0.442 55.871 56.287 0.043 0.000 0.905 69 K CB 1.737 34.261 32.500 0.041 0.000 1.068 69 K HN 0.379 nan 8.250 nan 0.000 0.470 70 E N 3.598 123.827 120.200 0.048 0.000 2.301 70 E HA 0.199 4.549 4.350 0.000 0.000 0.275 70 E C -0.701 175.936 176.600 0.062 0.000 1.030 70 E CA -0.646 55.783 56.400 0.048 0.000 0.852 70 E CB 0.712 30.431 29.700 0.031 0.000 1.060 70 E HN 0.315 nan 8.360 nan 0.000 0.401 71 I N 4.779 125.388 120.570 0.065 0.000 2.465 71 I HA 0.261 4.432 4.170 0.000 0.000 0.291 71 I C -0.014 176.122 176.117 0.032 0.000 1.014 71 I CA -0.945 60.401 61.300 0.077 0.000 1.093 71 I CB 1.196 39.267 38.000 0.118 0.000 1.267 71 I HN 0.535 nan 8.210 nan 0.000 0.431 72 I N 6.111 126.704 120.570 0.038 0.000 2.496 72 I HA 0.167 4.337 4.170 0.000 0.000 0.285 72 I C 0.295 176.403 176.117 -0.016 0.000 1.080 72 I CA -0.249 61.059 61.300 0.013 0.000 1.404 72 I CB 1.117 39.132 38.000 0.025 0.000 1.403 72 I HN 0.125 nan 8.210 nan 0.000 0.539 73 V N 7.884 127.772 119.914 -0.044 0.000 2.398 73 V HA 0.384 4.504 4.120 0.000 0.000 0.286 73 V C 0.225 176.279 176.094 -0.065 0.000 1.026 73 V CA -0.748 61.506 62.300 -0.076 0.000 0.868 73 V CB 1.771 33.543 31.823 -0.085 0.000 0.982 73 V HN 0.693 nan 8.190 nan 0.000 0.443 74 K N 2.719 123.077 120.400 -0.070 0.000 2.350 74 K HA 0.892 5.212 4.320 0.000 0.000 0.241 74 K C -0.573 175.999 176.600 -0.047 0.000 0.994 74 K CA -0.727 55.514 56.287 -0.077 0.000 0.839 74 K CB 2.388 34.808 32.500 -0.133 0.000 1.244 74 K HN 0.685 nan 8.250 nan 0.000 0.443 75 A N 2.220 125.015 122.820 -0.041 0.000 3.266 75 A HA 0.219 4.540 4.320 0.000 0.000 0.310 75 A C -1.163 176.413 177.584 -0.014 0.000 1.066 75 A CA -0.582 51.449 52.037 -0.011 0.000 0.839 75 A CB 0.372 19.369 19.000 -0.005 0.000 1.192 75 A HN 0.488 nan 8.150 nan 0.000 0.496 76 E N 1.224 121.413 120.200 -0.017 0.000 2.114 76 E HA 0.191 4.541 4.350 0.000 0.000 0.266 76 E C 0.802 177.417 176.600 0.025 0.000 0.896 76 E CA -0.566 55.819 56.400 -0.025 0.000 0.750 76 E CB 1.797 31.444 29.700 -0.089 0.000 1.121 76 E HN 0.686 nan 8.360 nan 0.000 0.413 77 R N 2.280 122.805 120.500 0.042 0.000 2.092 77 R HA -0.112 4.228 4.340 0.000 0.000 0.231 77 R C 0.031 176.400 176.300 0.115 0.000 1.119 77 R CA 1.030 57.188 56.100 0.097 0.000 0.970 77 R CB 0.273 30.620 30.300 0.079 0.000 0.864 77 R HN 0.269 nan 8.270 nan 0.000 0.440 78 D N -0.061 120.357 120.400 0.031 0.000 2.274 78 D HA 0.172 4.813 4.640 0.000 0.000 0.239 78 D C -1.927 174.293 176.300 -0.134 0.000 1.104 78 D CA -2.620 51.365 54.000 -0.025 0.000 0.840 78 D CB 1.982 42.769 40.800 -0.021 0.000 1.100 78 D HN -0.074 nan 8.370 nan 0.000 0.477 79 P HA -0.113 nan 4.420 nan 0.000 0.217 79 P C 0.606 177.742 177.300 -0.272 0.000 1.150 79 P CA 1.101 63.965 63.100 -0.393 0.000 0.832 79 P CB 0.223 31.420 31.700 -0.839 0.000 0.787 80 E N -0.368 119.703 120.200 -0.214 0.000 2.171 80 E HA -0.192 4.158 4.350 0.000 0.000 0.197 80 E C 0.889 177.415 176.600 -0.123 0.000 0.997 80 E CA 1.252 57.572 56.400 -0.135 0.000 0.810 80 E CB -0.869 28.776 29.700 -0.093 0.000 0.738 80 E HN 0.501 nan 8.360 nan 0.000 0.467 81 N N 0.041 118.657 118.700 -0.140 0.000 2.268 81 N HA 0.121 4.861 4.740 0.000 0.000 0.204 81 N C 0.957 176.338 175.510 -0.216 0.000 1.124 81 N CA -0.122 52.843 53.050 -0.141 0.000 0.838 81 N CB 0.318 38.742 38.487 -0.105 0.000 0.994 81 N HN 0.041 nan 8.380 nan 0.000 0.489 82 L N 0.610 121.638 121.223 -0.325 0.000 2.313 82 L HA 0.138 4.479 4.340 0.000 0.000 0.214 82 L C 0.852 177.340 176.870 -0.637 0.000 1.119 82 L CA -0.006 54.480 54.840 -0.589 0.000 0.809 82 L CB -0.237 41.268 42.059 -0.923 0.000 0.933 82 L HN 0.156 nan 8.230 nan 0.000 0.449 83 A N -0.866 121.716 122.820 -0.398 0.000 2.519 83 A HA -0.234 4.086 4.320 0.000 0.000 0.297 83 A C 0.718 178.205 177.584 -0.162 0.000 1.472 83 A CA 0.812 52.721 52.037 -0.213 0.000 0.739 83 A CB -2.251 16.657 19.000 -0.154 0.000 1.096 83 A HN 0.625 nan 8.150 nan 0.000 0.414 84 W N -0.406 120.905 121.300 0.017 0.000 2.402 84 W HA 0.094 4.754 4.660 0.000 0.000 0.286 84 W C 2.231 178.754 176.519 0.005 0.000 1.221 84 W CA 0.940 58.294 57.345 0.016 0.000 1.257 84 W CB -0.263 29.214 29.460 0.028 0.000 1.120 84 W HN 0.745 nan 8.180 nan 0.000 0.551 85 G N 0.851 109.784 108.800 0.222 0.000 2.440 85 G HA2 -0.281 3.680 3.960 0.000 0.000 0.218 85 G HA3 -0.281 3.680 3.960 0.000 0.000 0.218 85 G C 1.194 176.144 174.900 0.083 0.000 1.154 85 G CA 1.184 46.360 45.100 0.126 0.000 0.767 85 G HN 0.321 nan 8.290 nan 0.000 0.552 86 E N 0.255 120.489 120.200 0.056 0.000 2.209 86 E HA -0.123 4.227 4.350 0.000 0.000 0.196 86 E C 2.122 178.748 176.600 0.042 0.000 0.993 86 E CA 1.034 57.453 56.400 0.031 0.000 0.819 86 E CB -0.208 29.494 29.700 0.003 0.000 0.745 86 E HN 0.795 nan 8.360 nan 0.000 0.477 87 I N -3.802 116.812 120.570 0.073 0.000 3.889 87 I HA 0.426 4.596 4.170 0.000 0.000 0.332 87 I C 0.991 177.162 176.117 0.090 0.000 1.493 87 I CA 0.130 61.478 61.300 0.080 0.000 1.158 87 I CB 0.305 38.361 38.000 0.094 0.000 1.117 87 I HN 0.055 nan 8.210 nan 0.000 0.411 88 G N 1.593 110.440 108.800 0.079 0.000 2.155 88 G HA2 -0.245 3.716 3.960 0.000 0.000 0.257 88 G HA3 -0.245 3.716 3.960 0.000 0.000 0.257 88 G C 0.230 175.162 174.900 0.053 0.000 0.983 88 G CA 0.270 45.404 45.100 0.056 0.000 0.676 88 G HN 0.356 nan 8.290 nan 0.000 0.528 89 V N 1.536 121.510 119.914 0.100 0.000 2.421 89 V HA 0.163 4.283 4.120 0.000 0.000 0.271 89 V C 1.222 177.293 176.094 -0.038 0.000 1.031 89 V CA 0.576 62.898 62.300 0.037 0.000 1.032 89 V CB 1.097 32.980 31.823 0.100 0.000 1.009 89 V HN 0.336 nan 8.190 nan 0.000 0.477 90 D N 4.033 124.385 120.400 -0.080 0.000 2.197 90 D HA 0.160 4.800 4.640 0.000 0.000 0.212 90 D C 0.603 176.813 176.300 -0.150 0.000 0.963 90 D CA 1.094 55.038 54.000 -0.093 0.000 0.864 90 D CB 0.671 41.427 40.800 -0.073 0.000 1.009 90 D HN 0.423 nan 8.370 nan 0.000 0.479 91 I N 0.952 121.407 120.570 -0.192 0.000 2.562 91 I HA 0.268 4.438 4.170 0.000 0.000 0.301 91 I C -0.590 175.306 176.117 -0.369 0.000 1.003 91 I CA -0.806 60.358 61.300 -0.227 0.000 1.127 91 I CB 2.879 40.777 38.000 -0.171 0.000 1.304 91 I HN -0.366 nan 8.210 nan 0.000 0.446 92 V N 5.980 125.645 119.914 -0.415 0.000 2.525 92 V HA 0.276 4.396 4.120 0.000 0.000 0.299 92 V C -0.239 175.621 176.094 -0.391 0.000 1.034 92 V CA -0.706 61.230 62.300 -0.607 0.000 0.863 92 V CB 2.151 33.400 31.823 -0.956 0.000 0.999 92 V HN 0.378 nan 8.190 nan 0.000 0.423 93 V N 4.069 123.808 119.914 -0.291 0.000 2.389 93 V HA 0.291 4.411 4.120 0.000 0.000 0.264 93 V C 0.270 176.309 176.094 -0.092 0.000 1.049 93 V CA -0.332 61.887 62.300 -0.135 0.000 0.932 93 V CB 1.414 33.203 31.823 -0.057 0.000 1.011 93 V HN 0.917 nan 8.190 nan 0.000 0.475 94 E N 4.264 124.441 120.200 -0.037 0.000 1.963 94 E HA 0.242 4.592 4.350 0.000 0.000 0.274 94 E C 0.487 177.178 176.600 0.152 0.000 1.061 94 E CA -0.161 56.287 56.400 0.079 0.000 0.847 94 E CB 0.553 30.341 29.700 0.146 0.000 1.083 94 E HN 0.645 nan 8.360 nan 0.000 0.402 95 S N 1.411 117.216 115.700 0.175 0.000 2.711 95 S HA 0.051 4.521 4.470 0.000 0.000 0.247 95 S C 1.027 175.736 174.600 0.181 0.000 1.079 95 S CA 0.015 58.319 58.200 0.174 0.000 1.050 95 S CB -0.025 63.273 63.200 0.164 0.000 0.885 95 S HN 0.457 nan 8.310 nan 0.000 0.498 96 T N -2.300 112.384 114.554 0.217 0.000 3.035 96 T HA 0.394 4.744 4.350 0.000 0.000 0.259 96 T C 1.781 176.539 174.700 0.096 0.000 1.078 96 T CA 0.904 63.117 62.100 0.189 0.000 1.132 96 T CB -0.611 68.425 68.868 0.280 0.000 0.900 96 T HN 1.323 nan 8.240 nan 0.000 0.480 97 G N 1.605 110.459 108.800 0.090 0.000 2.143 97 G HA2 -0.242 3.718 3.960 0.000 0.000 0.249 97 G HA3 -0.242 3.718 3.960 0.000 0.000 0.249 97 G C 1.048 175.913 174.900 -0.059 0.000 0.981 97 G CA 0.307 45.424 45.100 0.029 0.000 0.665 97 G HN 0.502 nan 8.290 nan 0.000 0.528 98 R N -1.064 119.337 120.500 -0.164 0.000 2.257 98 R HA 0.276 4.616 4.340 0.000 0.000 0.195 98 R C 0.341 176.285 176.300 -0.593 0.000 0.921 98 R CA 0.382 56.199 56.100 -0.471 0.000 1.069 98 R CB 0.090 29.897 30.300 -0.821 0.000 1.115 98 R HN 0.406 nan 8.270 nan 0.000 0.571 99 F N 1.801 121.802 119.950 0.086 0.000 2.344 99 F HA 0.237 4.764 4.527 0.000 0.000 0.344 99 F C 1.157 177.012 175.800 0.092 0.000 1.140 99 F CA -0.400 57.654 58.000 0.089 0.000 1.256 99 F CB 0.948 40.020 39.000 0.120 0.000 1.573 99 F HN -0.105 nan 8.300 nan 0.000 0.547 100 T N -3.040 111.603 114.554 0.149 0.000 3.023 100 T HA 0.202 4.552 4.350 0.000 0.000 0.253 100 T C 0.679 175.443 174.700 0.107 0.000 1.038 100 T CA -0.208 61.965 62.100 0.122 0.000 0.962 100 T CB 0.048 68.960 68.868 0.072 0.000 1.018 100 T HN 0.142 nan 8.240 nan 0.000 0.521 101 K N 1.570 122.036 120.400 0.109 0.000 2.218 101 K HA 0.344 4.664 4.320 0.000 0.000 0.276 101 K C 1.189 177.853 176.600 0.108 0.000 1.022 101 K CA -0.664 55.677 56.287 0.089 0.000 0.946 101 K CB 1.146 33.693 32.500 0.078 0.000 1.000 101 K HN -0.005 nan 8.250 nan 0.000 0.468 102 R N 2.050 122.603 120.500 0.088 0.000 2.139 102 R HA -0.227 4.113 4.340 0.000 0.000 0.243 102 R C 0.856 177.212 176.300 0.094 0.000 1.145 102 R CA 1.864 58.020 56.100 0.092 0.000 0.976 102 R CB 0.156 30.500 30.300 0.073 0.000 0.866 102 R HN 0.599 nan 8.270 nan 0.000 0.449 103 E N 0.226 120.476 120.200 0.084 0.000 2.110 103 E HA -0.174 4.176 4.350 0.000 0.000 0.193 103 E C 1.527 178.178 176.600 0.086 0.000 0.988 103 E CA 1.619 58.064 56.400 0.076 0.000 0.804 103 E CB -0.086 29.653 29.700 0.065 0.000 0.745 103 E HN 0.400 nan 8.360 nan 0.000 0.458 104 D N 0.095 120.574 120.400 0.131 0.000 2.149 104 D HA 0.012 4.652 4.640 0.000 0.000 0.206 104 D C 1.945 178.292 176.300 0.078 0.000 0.967 104 D CA 1.301 55.404 54.000 0.172 0.000 0.848 104 D CB -0.506 40.539 40.800 0.408 0.000 0.998 104 D HN 0.181 nan 8.370 nan 0.000 0.474 105 A N 1.532 124.451 122.820 0.165 0.000 1.917 105 A HA -0.132 4.188 4.320 0.000 0.000 0.219 105 A C 2.305 179.976 177.584 0.144 0.000 1.182 105 A CA 2.344 54.503 52.037 0.204 0.000 0.633 105 A CB -0.833 18.304 19.000 0.228 0.000 0.819 105 A HN 0.235 nan 8.150 nan 0.000 0.448 106 A N -0.290 122.592 122.820 0.103 0.000 2.131 106 A HA -0.183 4.138 4.320 0.000 0.000 0.220 106 A C 1.966 179.575 177.584 0.042 0.000 1.158 106 A CA 1.800 53.891 52.037 0.091 0.000 0.665 106 A CB -0.482 18.568 19.000 0.082 0.000 0.795 106 A HN 0.621 nan 8.150 nan 0.000 0.460 107 K N -0.956 119.410 120.400 -0.056 0.000 2.152 107 K HA -0.178 4.142 4.320 0.000 0.000 0.206 107 K C 1.789 178.335 176.600 -0.090 0.000 1.048 107 K CA 1.400 57.612 56.287 -0.124 0.000 0.933 107 K CB -0.340 31.999 32.500 -0.267 0.000 0.721 107 K HN 0.616 nan 8.250 nan 0.000 0.447 108 H N 0.833 119.947 119.070 0.072 0.000 2.353 108 H HA -0.090 4.467 4.556 0.000 0.000 0.300 108 H C 2.166 177.601 175.328 0.178 0.000 1.090 108 H CA 1.245 57.406 56.048 0.188 0.000 1.327 108 H CB -0.187 29.635 29.762 0.100 0.000 1.383 108 H HN 0.157 nan 8.280 nan 0.000 0.508 109 L N 0.596 121.944 121.223 0.208 0.000 2.056 109 L HA -0.128 4.212 4.340 0.000 0.000 0.207 109 L C 2.501 179.442 176.870 0.118 0.000 1.078 109 L CA 0.919 55.842 54.840 0.140 0.000 0.749 109 L CB -0.303 41.827 42.059 0.119 0.000 0.901 109 L HN 0.120 nan 8.230 nan 0.000 0.433 110 E N 0.880 121.135 120.200 0.092 0.000 2.118 110 E HA -0.193 4.157 4.350 0.000 0.000 0.195 110 E C 2.089 178.729 176.600 0.066 0.000 0.992 110 E CA 1.449 57.885 56.400 0.059 0.000 0.804 110 E CB -0.245 29.471 29.700 0.026 0.000 0.741 110 E HN 0.462 nan 8.360 nan 0.000 0.458 111 A N -0.151 122.730 122.820 0.103 0.000 2.252 111 A HA 0.313 4.634 4.320 0.000 0.000 0.207 111 A C 1.621 179.310 177.584 0.175 0.000 1.194 111 A CA 1.102 53.201 52.037 0.103 0.000 0.809 111 A CB -0.283 18.762 19.000 0.075 0.000 0.814 111 A HN 0.310 nan 8.150 nan 0.000 0.482 112 G N -2.277 106.626 108.800 0.172 0.000 2.218 112 G HA2 0.122 4.082 3.960 0.000 0.000 0.216 112 G HA3 0.122 4.082 3.960 0.000 0.000 0.216 112 G C 0.515 175.512 174.900 0.161 0.000 0.994 112 G CA 0.098 45.293 45.100 0.158 0.000 0.637 112 G HN 1.520 nan 8.290 nan 0.000 0.505 113 A N 0.049 122.987 122.820 0.197 0.000 2.366 113 A HA 0.727 5.047 4.320 0.000 0.000 0.249 113 A C 1.178 178.761 177.584 -0.002 0.000 1.084 113 A CA 1.046 53.106 52.037 0.038 0.000 0.794 113 A CB 0.415 19.352 19.000 -0.105 0.000 1.034 113 A HN 0.348 nan 8.150 nan 0.000 0.491 114 K N -0.161 120.198 120.400 -0.068 0.000 2.313 114 K HA 0.139 4.459 4.320 0.000 0.000 0.197 114 K C -0.224 176.283 176.600 -0.156 0.000 1.061 114 K CA 0.556 56.772 56.287 -0.119 0.000 0.980 114 K CB 0.235 32.662 32.500 -0.122 0.000 0.888 114 K HN 0.447 nan 8.250 nan 0.000 0.502 115 K N 1.288 121.624 120.400 -0.107 0.000 2.469 115 K HA 0.436 4.756 4.320 0.000 0.000 0.254 115 K C -1.082 175.476 176.600 -0.071 0.000 0.939 115 K CA -0.703 55.550 56.287 -0.057 0.000 0.812 115 K CB 2.869 35.342 32.500 -0.046 0.000 1.301 115 K HN -0.245 nan 8.250 nan 0.000 0.433 116 V N 3.213 123.122 119.914 -0.008 0.000 2.577 116 V HA 0.518 4.638 4.120 0.000 0.000 0.303 116 V C -0.308 175.781 176.094 -0.008 0.000 1.042 116 V CA -0.837 61.439 62.300 -0.039 0.000 0.872 116 V CB 1.909 33.756 31.823 0.039 0.000 0.998 116 V HN 0.614 nan 8.190 nan 0.000 0.423 117 I N 5.421 125.963 120.570 -0.047 0.000 2.382 117 I HA 0.472 4.642 4.170 0.000 0.000 0.286 117 I C -0.532 175.594 176.117 0.016 0.000 1.002 117 I CA -0.366 60.923 61.300 -0.019 0.000 1.135 117 I CB 1.710 39.676 38.000 -0.057 0.000 1.288 117 I HN 0.468 nan 8.210 nan 0.000 0.448 118 I N 5.393 125.999 120.570 0.060 0.000 2.325 118 I HA 0.089 4.259 4.170 0.000 0.000 0.291 118 I C 1.033 177.230 176.117 0.134 0.000 1.019 118 I CA -0.138 61.224 61.300 0.103 0.000 1.302 118 I CB 1.340 39.410 38.000 0.116 0.000 1.401 118 I HN 0.610 nan 8.210 nan 0.000 0.485 119 S N 5.256 121.059 115.700 0.172 0.000 3.227 119 S HA 0.626 5.096 4.470 0.000 0.000 0.249 119 S C 0.117 174.873 174.600 0.259 0.000 1.322 119 S CA -0.240 58.141 58.200 0.302 0.000 1.253 119 S CB -0.449 62.931 63.200 0.300 0.000 1.076 119 S HN 0.809 nan 8.310 nan 0.000 0.471 120 A N 0.666 123.607 122.820 0.203 0.000 2.522 120 A HA 0.686 5.007 4.320 0.000 0.000 0.294 120 A C -3.309 174.330 177.584 0.092 0.000 1.001 120 A CA -1.377 50.723 52.037 0.105 0.000 0.642 120 A CB -0.105 18.932 19.000 0.061 0.000 1.326 120 A HN 0.332 nan 8.150 nan 0.000 0.435 121 P HA 0.456 nan 4.420 nan 0.000 0.272 121 P C -0.802 176.526 177.300 0.046 0.000 1.254 121 P CA 0.130 63.256 63.100 0.043 0.000 0.795 121 P CB 0.379 32.092 31.700 0.020 0.000 1.022 122 K N 1.451 121.878 120.400 0.044 0.000 2.601 122 K HA 0.335 4.656 4.320 0.000 0.000 0.249 122 K C -0.629 175.995 176.600 0.040 0.000 0.966 122 K CA -0.346 55.963 56.287 0.036 0.000 0.827 122 K CB 0.047 32.568 32.500 0.035 0.000 1.178 122 K HN 0.372 nan 8.250 nan 0.000 0.437 123 N N 1.235 119.954 118.700 0.030 0.000 2.800 123 N HA -0.188 4.552 4.740 0.000 0.000 0.250 123 N C -0.339 175.192 175.510 0.036 0.000 1.078 123 N CA 1.282 54.350 53.050 0.031 0.000 0.804 123 N CB -0.813 37.694 38.487 0.034 0.000 1.135 123 N HN 0.842 nan 8.380 nan 0.000 0.565 124 E N 1.476 121.698 120.200 0.037 0.000 2.438 124 E HA -0.019 4.331 4.350 0.000 0.000 0.261 124 E C 0.382 176.996 176.600 0.023 0.000 1.103 124 E CA 0.306 56.731 56.400 0.041 0.000 0.959 124 E CB 0.674 30.397 29.700 0.038 0.000 0.958 124 E HN 0.012 nan 8.360 nan 0.000 0.447 125 D N 0.907 121.326 120.400 0.032 0.000 2.144 125 D HA 0.128 4.768 4.640 0.000 0.000 0.200 125 D C 0.589 176.807 176.300 -0.137 0.000 0.978 125 D CA 1.016 55.028 54.000 0.020 0.000 0.833 125 D CB 0.245 41.117 40.800 0.121 0.000 0.961 125 D HN 0.430 nan 8.370 nan 0.000 0.470 126 I N -0.739 119.735 120.570 -0.159 0.000 2.785 126 I HA 0.059 4.229 4.170 0.000 0.000 0.293 126 I C -1.423 174.641 176.117 -0.088 0.000 1.446 126 I CA -0.236 60.928 61.300 -0.228 0.000 1.028 126 I CB 2.312 39.972 38.000 -0.567 0.000 1.349 126 I HN -0.332 nan 8.210 nan 0.000 0.438 127 T N 7.212 121.728 114.554 -0.064 0.000 2.794 127 T HA 0.633 4.983 4.350 0.000 0.000 0.280 127 T C -0.482 174.199 174.700 -0.031 0.000 0.987 127 T CA -0.204 61.879 62.100 -0.027 0.000 0.993 127 T CB 0.814 69.672 68.868 -0.016 0.000 0.939 127 T HN 0.253 nan 8.240 nan 0.000 0.449 128 I N 3.128 123.682 120.570 -0.028 0.000 2.466 128 I HA 0.400 4.570 4.170 0.000 0.000 0.289 128 I C -0.663 175.418 176.117 -0.060 0.000 1.026 128 I CA -1.007 60.266 61.300 -0.045 0.000 1.078 128 I CB 2.123 40.089 38.000 -0.056 0.000 1.249 128 I HN 0.248 nan 8.210 nan 0.000 0.429 129 V N 6.893 126.768 119.914 -0.065 0.000 2.311 129 V HA 0.309 4.430 4.120 0.000 0.000 0.275 129 V C 0.467 176.502 176.094 -0.098 0.000 1.022 129 V CA -0.658 61.601 62.300 -0.068 0.000 0.830 129 V CB 1.333 33.123 31.823 -0.054 0.000 1.012 129 V HN 0.618 nan 8.190 nan 0.000 0.452 130 M N 3.699 123.225 119.600 -0.124 0.000 2.260 130 M HA 0.200 4.680 4.480 0.000 0.000 0.348 130 M C 1.427 177.660 176.300 -0.112 0.000 1.342 130 M CA 1.401 56.605 55.300 -0.159 0.000 1.040 130 M CB -0.297 32.205 32.600 -0.162 0.000 1.810 130 M HN 1.008 nan 8.290 nan 0.000 0.453 131 G N 2.716 111.443 108.800 -0.122 0.000 2.234 131 G HA2 -0.199 3.761 3.960 0.000 0.000 0.235 131 G HA3 -0.199 3.761 3.960 0.000 0.000 0.235 131 G C 0.538 175.404 174.900 -0.057 0.000 0.997 131 G CA 0.227 45.283 45.100 -0.073 0.000 0.623 131 G HN 0.531 nan 8.290 nan 0.000 0.514 132 V N 0.933 120.807 119.914 -0.067 0.000 2.911 132 V HA 0.239 4.360 4.120 0.000 0.000 0.237 132 V C 1.458 177.525 176.094 -0.045 0.000 1.156 132 V CA 1.861 64.130 62.300 -0.051 0.000 1.180 132 V CB 0.369 32.160 31.823 -0.054 0.000 0.932 132 V HN 0.761 nan 8.190 nan 0.000 0.483 133 N N 0.018 118.685 118.700 -0.056 0.000 2.261 133 N HA -0.049 4.691 4.740 0.000 0.000 0.241 133 N C 1.338 176.833 175.510 -0.026 0.000 1.374 133 N CA 0.153 53.185 53.050 -0.029 0.000 0.802 133 N CB -0.155 38.322 38.487 -0.018 0.000 1.339 133 N HN 0.433 nan 8.380 nan 0.000 0.498 134 Q N 1.453 121.189 119.800 -0.107 0.000 2.368 134 Q HA -0.183 4.157 4.340 0.000 0.000 0.210 134 Q C 0.606 176.645 176.000 0.064 0.000 0.982 134 Q CA 1.697 57.395 55.803 -0.175 0.000 0.884 134 Q CB -0.559 27.780 28.738 -0.665 0.000 0.933 134 Q HN 0.587 nan 8.270 nan 0.000 0.460 135 D N 0.483 120.934 120.400 0.085 0.000 2.310 135 D HA -0.139 4.501 4.640 0.000 0.000 0.212 135 D C 0.918 177.336 176.300 0.197 0.000 0.965 135 D CA 0.519 54.633 54.000 0.189 0.000 0.879 135 D CB -0.001 40.867 40.800 0.114 0.000 0.921 135 D HN 0.100 nan 8.370 nan 0.000 0.510 136 K N 0.061 120.565 120.400 0.172 0.000 2.525 136 K HA -0.020 4.300 4.320 0.000 0.000 0.192 136 K C 0.782 177.555 176.600 0.289 0.000 1.029 136 K CA -0.241 56.151 56.287 0.174 0.000 1.029 136 K CB -0.581 31.988 32.500 0.113 0.000 0.814 136 K HN 0.352 nan 8.250 nan 0.000 0.503 137 Y N 2.972 123.417 120.300 0.241 0.000 2.219 137 Y HA 0.031 4.582 4.550 0.000 0.000 0.375 137 Y C -1.283 174.770 175.900 0.255 0.000 1.333 137 Y CA -0.708 57.606 58.100 0.356 0.000 1.799 137 Y CB 0.302 38.972 38.460 0.350 0.000 1.611 137 Y HN -0.099 nan 8.280 nan 0.000 0.635 138 P HA 0.164 nan 4.420 nan 0.000 0.328 138 P C 0.423 177.662 177.300 -0.103 0.000 1.148 138 P CA 0.332 63.233 63.100 -0.332 0.000 1.138 138 P CB 1.228 32.872 31.700 -0.093 0.000 1.381 139 K N 0.823 121.120 120.400 -0.171 0.000 2.067 139 K HA 0.208 4.528 4.320 0.000 0.000 0.203 139 K C 2.007 178.521 176.600 -0.143 0.000 1.048 139 K CA 1.456 57.701 56.287 -0.071 0.000 0.954 139 K CB -0.736 31.699 32.500 -0.108 0.000 0.737 139 K HN 0.020 nan 8.250 nan 0.000 0.444 140 A N 0.875 123.496 122.820 -0.332 0.000 2.178 140 A HA -0.003 4.318 4.320 0.000 0.000 0.211 140 A C 0.044 177.449 177.584 -0.298 0.000 1.157 140 A CA 0.316 52.122 52.037 -0.386 0.000 0.780 140 A CB -0.312 18.427 19.000 -0.435 0.000 0.828 140 A HN 0.341 nan 8.150 nan 0.000 0.476 141 H N -1.412 117.600 119.070 -0.098 0.000 2.587 141 H HA 0.492 5.048 4.556 0.000 0.000 0.325 141 H C -0.069 175.463 175.328 0.340 0.000 1.012 141 H CA -0.802 55.282 56.048 0.059 0.000 1.213 141 H CB 1.026 30.850 29.762 0.104 0.000 1.431 141 H HN 0.303 nan 8.280 nan 0.000 0.492 142 H N 1.588 120.788 119.070 0.216 0.000 3.091 142 H HA 0.192 4.748 4.556 0.000 0.000 0.249 142 H C -0.044 175.365 175.328 0.134 0.000 0.985 142 H CA 0.157 56.300 56.048 0.158 0.000 1.177 142 H CB 1.084 30.906 29.762 0.100 0.000 1.456 142 H HN 0.267 nan 8.280 nan 0.000 0.467 143 V N 2.752 122.816 119.914 0.251 0.000 2.284 143 V HA 0.280 4.400 4.120 0.000 0.000 0.274 143 V C -0.524 175.645 176.094 0.125 0.000 1.023 143 V CA -0.456 61.942 62.300 0.162 0.000 0.808 143 V CB 0.757 32.665 31.823 0.142 0.000 1.035 143 V HN 0.052 nan 8.190 nan 0.000 0.445 144 I N 3.083 123.718 120.570 0.108 0.000 2.412 144 I HA 0.478 4.648 4.170 0.000 0.000 0.296 144 I C 0.467 176.611 176.117 0.046 0.000 0.987 144 I CA 0.139 61.480 61.300 0.069 0.000 1.180 144 I CB 2.027 40.067 38.000 0.068 0.000 1.340 144 I HN 0.493 nan 8.210 nan 0.000 0.455 145 S N 3.736 119.457 115.700 0.035 0.000 2.489 145 S HA 0.289 4.759 4.470 0.000 0.000 0.291 145 S C 0.542 175.162 174.600 0.034 0.000 1.151 145 S CA -0.585 57.643 58.200 0.047 0.000 1.082 145 S CB 0.585 63.813 63.200 0.047 0.000 1.019 145 S HN 0.761 nan 8.310 nan 0.000 0.492 146 N N 2.765 121.501 118.700 0.060 0.000 2.322 146 N HA 0.267 5.007 4.740 0.000 0.000 0.194 146 N C 0.472 176.054 175.510 0.119 0.000 1.126 146 N CA 0.461 53.529 53.050 0.029 0.000 0.845 146 N CB -0.091 38.357 38.487 -0.065 0.000 0.976 146 N HN 0.892 nan 8.380 nan 0.000 0.475 147 A N 0.294 123.194 122.820 0.133 0.000 6.506 147 A HA -0.210 4.110 4.320 0.000 0.000 0.234 147 A C 0.219 177.926 177.584 0.205 0.000 2.257 147 A CA 0.434 52.547 52.037 0.127 0.000 0.695 147 A CB -1.797 17.248 19.000 0.076 0.000 0.929 147 A HN 0.534 nan 8.150 nan 0.000 0.364 148 S N -1.270 114.490 115.700 0.100 0.000 2.693 148 S HA 0.492 4.962 4.470 0.000 0.000 0.276 148 S C 1.521 176.147 174.600 0.043 0.000 1.192 148 S CA 0.098 58.296 58.200 -0.003 0.000 0.994 148 S CB 0.831 64.012 63.200 -0.031 0.000 1.012 148 S HN 2.306 nan 8.310 nan 0.000 0.550 149 C N -0.256 118.977 119.300 -0.111 0.000 2.440 149 C HA 0.006 4.466 4.460 0.000 0.000 0.278 149 C C 2.573 177.570 174.990 0.012 0.000 1.295 149 C CA 0.943 60.021 59.018 0.099 0.000 1.738 149 C CB -2.288 25.557 27.740 0.175 0.000 1.987 149 C HN 0.907 nan 8.230 nan 0.000 0.492 150 T N 1.565 116.129 114.554 0.017 0.000 2.746 150 T HA -0.128 4.222 4.350 0.000 0.000 0.267 150 T C 1.879 176.473 174.700 -0.177 0.000 1.039 150 T CA 2.362 64.384 62.100 -0.130 0.000 1.142 150 T CB -0.666 68.228 68.868 0.043 0.000 0.866 150 T HN 0.685 nan 8.240 nan 0.000 0.444 151 T N 2.155 116.661 114.554 -0.080 0.000 2.788 151 T HA -0.086 4.264 4.350 0.000 0.000 0.268 151 T C 1.958 176.606 174.700 -0.086 0.000 1.044 151 T CA 1.214 63.267 62.100 -0.079 0.000 1.139 151 T CB -0.446 68.401 68.868 -0.035 0.000 0.867 151 T HN 0.354 nan 8.240 nan 0.000 0.454 152 N N 0.158 118.838 118.700 -0.034 0.000 2.289 152 N HA -0.054 4.686 4.740 0.000 0.000 0.184 152 N C 1.951 177.413 175.510 -0.080 0.000 1.016 152 N CA 0.698 53.736 53.050 -0.019 0.000 0.872 152 N CB -0.396 38.144 38.487 0.087 0.000 0.973 152 N HN 0.431 nan 8.380 nan 0.000 0.433 153 C N -0.507 118.667 119.300 -0.209 0.000 2.500 153 C HA 0.184 4.644 4.460 0.000 0.000 0.279 153 C C 2.408 177.356 174.990 -0.070 0.000 1.288 153 C CA 0.097 58.982 59.018 -0.223 0.000 1.710 153 C CB -1.070 26.230 27.740 -0.733 0.000 2.052 153 C HN 0.469 nan 8.230 nan 0.000 0.488 154 L N 2.222 123.314 121.223 -0.218 0.000 2.072 154 L HA 0.223 4.563 4.340 0.000 0.000 0.205 154 L C 2.618 179.131 176.870 -0.596 0.000 1.079 154 L CA 2.528 57.070 54.840 -0.496 0.000 0.752 154 L CB -1.114 40.732 42.059 -0.355 0.000 0.906 154 L HN 0.340 nan 8.230 nan 0.000 0.436 155 A N 0.248 122.885 122.820 -0.304 0.000 1.883 155 A HA -0.111 4.209 4.320 0.000 0.000 0.217 155 A C 0.186 177.666 177.584 -0.174 0.000 1.186 155 A CA 2.000 53.902 52.037 -0.225 0.000 0.624 155 A CB -2.093 16.826 19.000 -0.135 0.000 0.822 155 A HN 0.449 nan 8.150 nan 0.000 0.444 156 P HA -0.180 nan 4.420 nan 0.000 0.216 156 P C 1.400 178.740 177.300 0.067 0.000 1.153 156 P CA 1.618 64.719 63.100 0.002 0.000 0.858 156 P CB -0.207 31.527 31.700 0.057 0.000 0.789 157 F N -1.951 118.001 119.950 0.003 0.000 2.569 157 F HA 0.403 4.931 4.527 0.002 0.000 0.295 157 F C 1.955 177.776 175.800 0.035 0.000 1.115 157 F CA 0.408 58.423 58.000 0.026 0.000 1.450 157 F CB -1.343 37.680 39.000 0.039 0.000 1.107 157 F HN -0.203 nan 8.300 nan 0.000 0.563 158 A N 1.484 124.079 122.820 -0.374 0.000 1.930 158 A HA -0.149 4.172 4.320 0.000 0.000 0.217 158 A C 2.390 179.951 177.584 -0.037 0.000 1.175 158 A CA 1.663 53.558 52.037 -0.236 0.000 0.627 158 A CB -0.772 18.032 19.000 -0.328 0.000 0.815 158 A HN 0.491 nan 8.150 nan 0.000 0.443 159 K N -0.055 120.322 120.400 -0.037 0.000 2.009 159 K HA -0.134 4.187 4.320 0.000 0.000 0.210 159 K C 1.807 178.433 176.600 0.043 0.000 1.049 159 K CA 1.950 58.245 56.287 0.014 0.000 0.929 159 K CB -0.356 32.140 32.500 -0.006 0.000 0.714 159 K HN 0.218 nan 8.250 nan 0.000 0.440 160 V N 1.941 121.884 119.914 0.047 0.000 2.295 160 V HA -0.261 3.859 4.120 0.000 0.000 0.246 160 V C 2.428 178.520 176.094 -0.004 0.000 1.049 160 V CA 1.696 64.008 62.300 0.020 0.000 1.024 160 V CB -0.446 31.418 31.823 0.068 0.000 0.648 160 V HN 0.342 nan 8.190 nan 0.000 0.447 161 L N -0.673 120.628 121.223 0.129 0.000 2.083 161 L HA -0.213 4.127 4.340 0.000 0.000 0.209 161 L C 2.613 179.570 176.870 0.145 0.000 1.083 161 L CA 1.988 56.966 54.840 0.229 0.000 0.752 161 L CB -0.719 41.535 42.059 0.325 0.000 0.899 161 L HN 0.448 nan 8.230 nan 0.000 0.433 162 H N 0.379 119.459 119.070 0.016 0.000 2.333 162 H HA -0.122 4.433 4.556 -0.000 0.000 0.302 162 H C 2.114 177.407 175.328 -0.057 0.000 1.075 162 H CA 1.676 57.721 56.048 -0.005 0.000 1.348 162 H CB 0.186 29.938 29.762 -0.016 0.000 1.393 162 H HN 0.274 nan 8.280 nan 0.000 0.509 163 E N -0.581 119.546 120.200 -0.121 0.000 2.204 163 E HA -0.176 4.175 4.350 0.000 0.000 0.194 163 E C 1.953 178.382 176.600 -0.284 0.000 0.989 163 E CA 0.886 57.169 56.400 -0.195 0.000 0.824 163 E CB 0.143 29.779 29.700 -0.107 0.000 0.756 163 E HN 0.415 nan 8.360 nan 0.000 0.477 164 Q N -0.849 118.698 119.800 -0.423 0.000 2.165 164 Q HA 0.023 4.363 4.340 0.000 0.000 0.197 164 Q C 0.943 176.465 176.000 -0.798 0.000 0.952 164 Q CA 1.141 56.487 55.803 -0.761 0.000 0.848 164 Q CB 0.347 28.295 28.738 -1.315 0.000 0.931 164 Q HN 0.247 nan 8.270 nan 0.000 0.470 165 F N -2.112 117.813 119.950 -0.041 0.000 2.789 165 F HA 0.501 5.030 4.527 0.004 0.000 0.320 165 F C 0.659 176.426 175.800 -0.055 0.000 1.079 165 F CA 0.133 58.114 58.000 -0.033 0.000 1.205 165 F CB 0.501 39.502 39.000 0.001 0.000 1.046 165 F HN -0.041 nan 8.300 nan 0.000 0.586 166 G N 2.415 111.219 108.800 0.008 0.000 3.445 166 G HA2 -0.193 3.768 3.960 0.000 0.000 0.680 166 G HA3 -0.193 3.768 3.960 0.000 0.000 0.680 166 G C -0.727 174.269 174.900 0.159 0.000 0.972 166 G CA -0.868 44.190 45.100 -0.071 0.000 0.798 166 G HN 0.217 nan 8.290 nan 0.000 0.461 167 I N 2.926 123.727 120.570 0.385 0.000 2.325 167 I HA 0.187 4.357 4.170 0.000 0.000 0.291 167 I C 1.727 177.955 176.117 0.185 0.000 1.019 167 I CA -0.839 60.620 61.300 0.265 0.000 1.302 167 I CB 1.378 39.507 38.000 0.215 0.000 1.401 167 I HN 0.322 nan 8.210 nan 0.000 0.485 168 V N 6.368 126.348 119.914 0.111 0.000 2.302 168 V HA 0.019 4.139 4.120 0.000 0.000 0.243 168 V C 0.723 176.844 176.094 0.045 0.000 1.036 168 V CA 1.268 63.612 62.300 0.074 0.000 1.020 168 V CB -0.476 31.379 31.823 0.054 0.000 0.657 168 V HN 0.919 nan 8.190 nan 0.000 0.453 169 R N -1.404 119.118 120.500 0.037 0.000 2.728 169 R HA 0.620 4.960 4.340 0.000 0.000 0.274 169 R C -0.724 175.587 176.300 0.018 0.000 1.032 169 R CA -0.293 55.817 56.100 0.016 0.000 0.866 169 R CB 1.379 31.685 30.300 0.010 0.000 1.263 169 R HN 0.228 nan 8.270 nan 0.000 0.475 170 G N 0.923 109.726 108.800 0.006 0.000 2.623 170 G HA2 0.598 4.558 3.960 0.000 0.000 0.290 170 G HA3 0.598 4.558 3.960 0.000 0.000 0.290 170 G C -1.439 173.462 174.900 0.001 0.000 1.437 170 G CA -0.907 44.199 45.100 0.010 0.000 0.798 170 G HN 0.297 nan 8.290 nan 0.000 0.488 171 M N 0.157 119.761 119.600 0.007 0.000 2.644 171 M HA 0.715 5.195 4.480 0.000 0.000 0.304 171 M C -0.379 175.927 176.300 0.011 0.000 1.215 171 M CA -0.707 54.595 55.300 0.004 0.000 0.871 171 M CB 2.027 34.630 32.600 0.005 0.000 1.740 171 M HN 0.865 nan 8.290 nan 0.000 0.464 172 M N -0.145 119.460 119.600 0.008 0.000 2.569 172 M HA 0.796 5.277 4.480 0.000 0.000 0.279 172 M C -1.369 174.941 176.300 0.017 0.000 1.253 172 M CA -0.359 54.952 55.300 0.020 0.000 0.867 172 M CB 2.523 35.135 32.600 0.020 0.000 1.727 172 M HN 0.435 nan 8.290 nan 0.000 0.467 173 T N 0.634 115.202 114.554 0.024 0.000 2.916 173 T HA 0.613 4.963 4.350 0.000 0.000 0.298 173 T C -1.351 173.375 174.700 0.042 0.000 1.031 173 T CA -0.622 61.492 62.100 0.023 0.000 0.993 173 T CB 1.950 70.823 68.868 0.010 0.000 1.045 173 T HN 0.827 nan 8.240 nan 0.000 0.454 174 T N 2.251 116.846 114.554 0.068 0.000 2.772 174 T HA 0.507 4.857 4.350 0.000 0.000 0.288 174 T C -0.514 174.247 174.700 0.102 0.000 0.994 174 T CA -0.463 61.713 62.100 0.125 0.000 0.951 174 T CB 0.349 69.356 68.868 0.231 0.000 0.933 174 T HN 0.340 nan 8.240 nan 0.000 0.447 175 V N 7.752 127.691 119.914 0.041 0.000 2.372 175 V HA 0.306 4.426 4.120 0.000 0.000 0.261 175 V C 0.336 176.436 176.094 0.010 0.000 1.055 175 V CA -0.565 61.742 62.300 0.013 0.000 0.930 175 V CB 0.035 31.830 31.823 -0.047 0.000 1.031 175 V HN 0.804 nan 8.190 nan 0.000 0.479 176 H N 3.059 122.105 119.070 -0.040 0.000 2.492 176 H HA 0.464 5.020 4.556 0.000 0.000 0.345 176 H C -0.047 175.242 175.328 -0.065 0.000 1.136 176 H CA -0.439 55.570 56.048 -0.064 0.000 1.202 176 H CB 2.155 31.910 29.762 -0.012 0.000 1.524 176 H HN 0.575 nan 8.280 nan 0.000 0.506 177 S N 2.879 118.373 115.700 -0.343 0.000 2.593 177 S HA 0.070 4.540 4.470 0.000 0.000 0.269 177 S C -0.434 174.190 174.600 0.039 0.000 1.334 177 S CA -0.495 57.566 58.200 -0.233 0.000 1.015 177 S CB 0.119 63.088 63.200 -0.384 0.000 0.912 177 S HN 0.475 nan 8.310 nan 0.000 0.541 178 Y N 0.199 120.545 120.300 0.077 0.000 2.330 178 Y HA 0.602 5.152 4.550 0.000 0.000 0.341 178 Y C 0.628 176.587 175.900 0.098 0.000 1.278 178 Y CA -0.952 57.205 58.100 0.094 0.000 1.453 178 Y CB -0.405 38.082 38.460 0.045 0.000 1.342 178 Y HN 0.628 nan 8.280 nan 0.000 0.590 179 T N -2.358 112.413 114.554 0.362 0.000 2.838 179 T HA 0.294 4.644 4.350 0.000 0.000 0.292 179 T C 0.209 175.024 174.700 0.191 0.000 1.113 179 T CA -1.064 61.184 62.100 0.246 0.000 1.008 179 T CB 1.226 70.195 68.868 0.169 0.000 1.259 179 T HN 0.608 nan 8.240 nan 0.000 0.520 180 N N 0.410 119.195 118.700 0.142 0.000 2.651 180 N HA -0.078 4.662 4.740 0.000 0.000 0.193 180 N C 0.896 176.458 175.510 0.088 0.000 1.149 180 N CA 0.901 54.012 53.050 0.101 0.000 0.933 180 N CB -0.290 38.248 38.487 0.085 0.000 0.974 180 N HN 0.798 nan 8.380 nan 0.000 0.448 181 D N -0.480 119.983 120.400 0.104 0.000 2.349 181 D HA 0.023 4.663 4.640 0.000 0.000 0.215 181 D C 0.370 176.790 176.300 0.199 0.000 1.016 181 D CA 0.246 54.328 54.000 0.138 0.000 0.870 181 D CB 0.495 41.378 40.800 0.138 0.000 0.917 181 D HN 0.221 nan 8.370 nan 0.000 0.524 182 Q N -0.223 119.642 119.800 0.107 0.000 2.171 182 Q HA 0.443 4.783 4.340 0.000 0.000 0.217 182 Q C -0.257 175.765 176.000 0.036 0.000 0.995 182 Q CA -0.841 54.988 55.803 0.044 0.000 0.979 182 Q CB 1.000 29.734 28.738 -0.007 0.000 1.152 182 Q HN -0.044 nan 8.270 nan 0.000 0.525 183 R N 0.818 121.313 120.500 -0.009 0.000 2.532 183 R HA 0.300 4.640 4.340 0.000 0.000 0.295 183 R C 0.881 177.138 176.300 -0.072 0.000 0.968 183 R CA -0.532 55.560 56.100 -0.013 0.000 0.916 183 R CB 0.834 31.141 30.300 0.011 0.000 1.124 183 R HN 0.651 nan 8.270 nan 0.000 0.463 184 I N 1.432 121.961 120.570 -0.068 0.000 2.202 184 I HA -0.056 4.114 4.170 0.000 0.000 0.242 184 I C 0.828 176.900 176.117 -0.075 0.000 1.091 184 I CA 1.493 62.736 61.300 -0.094 0.000 1.368 184 I CB 0.030 37.989 38.000 -0.067 0.000 1.058 184 I HN 0.392 nan 8.210 nan 0.000 0.410 185 L N -0.268 120.928 121.223 -0.046 0.000 2.350 185 L HA 0.273 4.613 4.340 0.000 0.000 0.260 185 L C -0.702 176.154 176.870 -0.023 0.000 1.015 185 L CA -1.146 53.673 54.840 -0.035 0.000 0.821 185 L CB 1.743 43.787 42.059 -0.026 0.000 1.370 185 L HN -0.091 nan 8.230 nan 0.000 0.416 186 D N 2.382 122.770 120.400 -0.020 0.000 2.793 186 D HA 0.264 4.904 4.640 0.000 0.000 0.230 186 D C -0.167 176.132 176.300 -0.002 0.000 1.139 186 D CA 0.814 54.807 54.000 -0.012 0.000 0.838 186 D CB 0.448 41.241 40.800 -0.011 0.000 1.149 186 D HN 0.637 nan 8.370 nan 0.000 0.526 187 A N 2.052 124.878 122.820 0.009 0.000 2.602 187 A HA 0.598 4.918 4.320 0.000 0.000 0.290 187 A C 0.206 177.817 177.584 0.044 0.000 1.114 187 A CA -0.758 51.292 52.037 0.021 0.000 0.683 187 A CB 1.134 20.146 19.000 0.019 0.000 1.281 187 A HN 0.327 nan 8.150 nan 0.000 0.416 191 K N 0.484 120.979 120.400 0.157 0.000 2.032 191 K HA -0.086 4.234 4.320 0.000 0.000 0.209 191 K C 0.532 177.242 176.600 0.184 0.000 1.048 191 K CA 1.485 57.853 56.287 0.135 0.000 0.927 191 K CB 0.053 32.592 32.500 0.064 0.000 0.712 191 K HN 0.313 nan 8.250 nan 0.000 0.441 192 D N 0.391 120.980 120.400 0.316 0.000 2.316 192 D HA 0.038 4.678 4.640 0.000 0.000 0.245 192 D C 0.645 176.940 176.300 -0.009 0.000 1.171 192 D CA -0.035 54.010 54.000 0.076 0.000 0.856 192 D CB 0.865 41.651 40.800 -0.023 0.000 1.090 192 D HN -0.003 nan 8.370 nan 0.000 0.476 193 L N 3.863 125.084 121.223 -0.003 0.000 2.456 193 L HA -0.089 4.251 4.340 0.000 0.000 0.224 193 L C 2.383 179.222 176.870 -0.052 0.000 1.148 193 L CA 0.469 55.300 54.840 -0.016 0.000 0.825 193 L CB -0.062 41.996 42.059 -0.002 0.000 0.937 193 L HN 0.261 nan 8.230 nan 0.000 0.450 194 R N 0.203 120.656 120.500 -0.078 0.000 2.080 194 R HA 0.010 4.350 4.340 0.000 0.000 0.222 194 R C 2.016 178.232 176.300 -0.140 0.000 1.107 194 R CA 0.751 56.801 56.100 -0.084 0.000 0.980 194 R CB -0.373 29.886 30.300 -0.068 0.000 0.879 194 R HN 0.343 nan 8.270 nan 0.000 0.439 195 R N 0.896 121.238 120.500 -0.263 0.000 2.339 195 R HA 0.109 4.450 4.340 0.000 0.000 0.199 195 R C 1.792 177.869 176.300 -0.372 0.000 1.018 195 R CA 0.622 56.477 56.100 -0.407 0.000 1.036 195 R CB -0.065 29.795 30.300 -0.734 0.000 0.899 195 R HN 0.145 nan 8.270 nan 0.000 0.473 196 A N 1.054 123.746 122.820 -0.213 0.000 2.119 196 A HA 0.002 4.322 4.320 0.000 0.000 0.216 196 A C 0.653 178.210 177.584 -0.044 0.000 1.152 196 A CA 0.483 52.487 52.037 -0.055 0.000 0.708 196 A CB 0.132 19.131 19.000 -0.001 0.000 0.805 196 A HN 0.007 nan 8.150 nan 0.000 0.460 197 R N -0.021 120.440 120.500 -0.064 0.000 2.459 197 R HA 0.493 4.833 4.340 0.000 0.000 0.281 197 R C 0.202 176.471 176.300 -0.053 0.000 1.050 197 R CA 0.036 56.108 56.100 -0.046 0.000 1.055 197 R CB 0.010 30.286 30.300 -0.039 0.000 1.045 197 R HN 0.209 nan 8.270 nan 0.000 0.495 198 A N 2.197 124.989 122.820 -0.046 0.000 2.558 198 A HA 0.092 4.412 4.320 0.000 0.000 0.262 198 A C 1.520 179.059 177.584 -0.075 0.000 1.049 198 A CA 0.810 52.810 52.037 -0.062 0.000 0.804 198 A CB -0.294 18.677 19.000 -0.047 0.000 0.957 198 A HN 0.866 nan 8.150 nan 0.000 0.520 199 A N 3.440 126.184 122.820 -0.128 0.000 1.917 199 A HA 0.073 4.393 4.320 0.000 0.000 0.219 199 A C 2.161 179.687 177.584 -0.097 0.000 1.182 199 A CA 2.108 54.053 52.037 -0.153 0.000 0.633 199 A CB -0.571 18.223 19.000 -0.344 0.000 0.819 199 A HN 1.868 nan 8.150 nan 0.000 0.448 200 A N -1.523 121.206 122.820 -0.151 0.000 2.278 200 A HA 0.225 4.545 4.320 0.000 0.000 0.212 200 A C 1.466 179.065 177.584 0.025 0.000 1.213 200 A CA 0.634 52.670 52.037 -0.001 0.000 0.840 200 A CB -0.082 18.901 19.000 -0.027 0.000 0.866 200 A HN 0.396 nan 8.150 nan 0.000 0.489 201 E N -0.626 119.575 120.200 0.002 0.000 2.465 201 E HA 0.202 4.552 4.350 0.000 0.000 0.209 201 E C -0.270 176.337 176.600 0.013 0.000 0.951 201 E CA 0.347 56.751 56.400 0.006 0.000 0.997 201 E CB 0.696 30.390 29.700 -0.009 0.000 1.025 201 E HN 0.380 nan 8.360 nan 0.000 0.500 202 S N -0.139 115.571 115.700 0.017 0.000 2.651 202 S HA 0.535 5.006 4.470 0.000 0.000 0.279 202 S C -0.293 174.325 174.600 0.029 0.000 1.148 202 S CA -0.650 57.560 58.200 0.017 0.000 0.837 202 S CB 1.794 64.996 63.200 0.003 0.000 1.138 202 S HN -0.006 nan 8.310 nan 0.000 0.478 203 I N 2.019 122.602 120.570 0.022 0.000 2.312 203 I HA 0.349 4.519 4.170 0.000 0.000 0.291 203 I C -0.984 175.142 176.117 0.016 0.000 1.031 203 I CA -0.049 61.266 61.300 0.024 0.000 1.293 203 I CB 0.378 38.388 38.000 0.017 0.000 1.403 203 I HN 0.385 nan 8.210 nan 0.000 0.484 204 I N 9.176 129.758 120.570 0.019 0.000 2.359 204 I HA 0.314 4.484 4.170 0.000 0.000 0.284 204 I C -2.335 173.782 176.117 -0.001 0.000 1.018 204 I CA -1.935 59.367 61.300 0.003 0.000 1.173 204 I CB 1.281 39.278 38.000 -0.004 0.000 1.326 204 I HN 0.233 nan 8.210 nan 0.000 0.462 205 P HA 0.220 nan 4.420 nan 0.000 0.271 205 P C -0.335 176.953 177.300 -0.019 0.000 1.218 205 P CA -0.018 63.077 63.100 -0.008 0.000 0.780 205 P CB 1.120 32.816 31.700 -0.007 0.000 0.901 206 T N -0.112 114.430 114.554 -0.020 0.000 2.739 206 T HA 0.553 4.903 4.350 0.000 0.000 0.303 206 T C -1.044 173.641 174.700 -0.025 0.000 1.389 206 T CA -0.488 61.594 62.100 -0.031 0.000 1.001 206 T CB 0.659 69.499 68.868 -0.047 0.000 1.436 206 T HN 0.414 nan 8.240 nan 0.000 0.500 207 T N -0.257 114.281 114.554 -0.026 0.000 2.934 207 T HA 0.700 5.050 4.350 0.000 0.000 0.283 207 T C -0.152 174.531 174.700 -0.028 0.000 1.005 207 T CA -0.569 61.518 62.100 -0.021 0.000 1.041 207 T CB 1.467 70.326 68.868 -0.015 0.000 1.042 207 T HN 0.661 nan 8.240 nan 0.000 0.505 208 T N -0.406 114.134 114.554 -0.024 0.000 2.912 208 T HA 0.621 4.971 4.350 0.000 0.000 0.299 208 T C 0.780 175.466 174.700 -0.023 0.000 1.052 208 T CA -0.204 61.878 62.100 -0.029 0.000 0.996 208 T CB 1.260 70.112 68.868 -0.025 0.000 1.070 208 T HN 0.928 nan 8.240 nan 0.000 0.465 209 G N 1.250 110.035 108.800 -0.025 0.000 3.277 209 G HA2 0.444 4.404 3.960 0.000 0.000 0.243 209 G HA3 0.444 4.404 3.960 0.000 0.000 0.243 209 G C 1.389 176.273 174.900 -0.027 0.000 1.107 209 G CA 0.543 45.630 45.100 -0.023 0.000 0.771 209 G HN 0.913 nan 8.290 nan 0.000 0.544 210 A N 1.135 123.937 122.820 -0.030 0.000 1.933 210 A HA 0.230 4.550 4.320 0.000 0.000 0.218 210 A C 2.702 180.255 177.584 -0.051 0.000 1.175 210 A CA 2.175 54.190 52.037 -0.038 0.000 0.628 210 A CB -0.487 18.492 19.000 -0.034 0.000 0.814 210 A HN 0.656 nan 8.150 nan 0.000 0.444 211 A N -0.201 122.591 122.820 -0.046 0.000 1.855 211 A HA -0.124 4.196 4.320 0.000 0.000 0.215 211 A C 2.123 179.673 177.584 -0.057 0.000 1.191 211 A CA 1.678 53.681 52.037 -0.056 0.000 0.613 211 A CB -0.377 18.598 19.000 -0.042 0.000 0.829 211 A HN 0.362 nan 8.150 nan 0.000 0.442 212 K N -0.071 120.303 120.400 -0.044 0.000 2.057 212 K HA -0.068 4.253 4.320 0.000 0.000 0.207 212 K C 2.160 178.733 176.600 -0.044 0.000 1.049 212 K CA 1.272 57.534 56.287 -0.041 0.000 0.931 212 K CB -0.736 31.747 32.500 -0.029 0.000 0.714 212 K HN 0.447 nan 8.250 nan 0.000 0.440 213 A N 1.274 124.070 122.820 -0.041 0.000 2.131 213 A HA -0.093 4.227 4.320 0.000 0.000 0.220 213 A C 2.351 179.904 177.584 -0.051 0.000 1.158 213 A CA 1.075 53.089 52.037 -0.038 0.000 0.665 213 A CB -0.562 18.421 19.000 -0.028 0.000 0.795 213 A HN 0.063 nan 8.150 nan 0.000 0.460 214 V N -0.353 119.520 119.914 -0.069 0.000 2.490 214 V HA -0.264 3.857 4.120 0.000 0.000 0.250 214 V C 2.953 178.998 176.094 -0.082 0.000 1.061 214 V CA 1.722 63.969 62.300 -0.089 0.000 1.064 214 V CB -1.068 30.683 31.823 -0.120 0.000 0.670 214 V HN 0.620 nan 8.190 nan 0.000 0.461 215 A N -0.359 122.417 122.820 -0.073 0.000 2.070 215 A HA -0.121 4.199 4.320 0.000 0.000 0.220 215 A C 2.172 179.726 177.584 -0.051 0.000 1.159 215 A CA 1.407 53.404 52.037 -0.066 0.000 0.656 215 A CB -0.449 18.517 19.000 -0.056 0.000 0.800 215 A HN 0.536 nan 8.150 nan 0.000 0.453 216 L N -0.479 120.718 121.223 -0.044 0.000 2.141 216 L HA -0.121 4.219 4.340 0.000 0.000 0.209 216 L C 2.290 179.138 176.870 -0.036 0.000 1.094 216 L CA 1.542 56.361 54.840 -0.034 0.000 0.763 216 L CB -0.267 41.775 42.059 -0.029 0.000 0.908 216 L HN 0.478 nan 8.230 nan 0.000 0.437 217 V N -4.717 115.171 119.914 -0.044 0.000 3.661 217 V HA 0.207 4.327 4.120 0.000 0.000 0.271 217 V C 0.874 176.940 176.094 -0.045 0.000 1.315 217 V CA -0.029 62.246 62.300 -0.042 0.000 1.072 217 V CB 0.510 32.304 31.823 -0.047 0.000 0.830 217 V HN 0.189 nan 8.190 nan 0.000 0.443 218 L N 1.203 122.390 121.223 -0.059 0.000 2.502 218 L HA 0.448 4.788 4.340 0.000 0.000 0.249 218 L C -1.896 174.926 176.870 -0.080 0.000 1.446 218 L CA -1.309 53.489 54.840 -0.071 0.000 0.887 218 L CB 2.001 44.000 42.059 -0.101 0.000 1.126 218 L HN 0.064 nan 8.230 nan 0.000 0.509 219 P HA -0.221 nan 4.420 nan 0.000 0.217 219 P C 0.766 178.033 177.300 -0.056 0.000 1.148 219 P CA 1.299 64.372 63.100 -0.045 0.000 0.834 219 P CB 0.283 31.969 31.700 -0.023 0.000 0.783 220 E N -0.961 119.201 120.200 -0.063 0.000 2.472 220 E HA -0.062 4.288 4.350 0.000 0.000 0.200 220 E C 1.365 177.855 176.600 -0.183 0.000 1.046 220 E CA 0.655 57.015 56.400 -0.067 0.000 0.871 220 E CB -0.787 28.923 29.700 0.016 0.000 0.806 220 E HN 0.317 nan 8.360 nan 0.000 0.533 221 L N 0.354 121.452 121.223 -0.207 0.000 2.667 221 L HA 0.164 4.504 4.340 0.000 0.000 0.232 221 L C 0.740 177.535 176.870 -0.125 0.000 1.138 221 L CA -0.367 54.338 54.840 -0.226 0.000 0.921 221 L CB 0.129 42.035 42.059 -0.256 0.000 1.180 221 L HN -0.015 nan 8.230 nan 0.000 0.487 222 K N 1.121 121.469 120.400 -0.087 0.000 2.472 222 K HA 0.084 4.405 4.320 0.000 0.000 0.280 222 K C 1.199 177.770 176.600 -0.047 0.000 1.028 222 K CA 0.988 57.240 56.287 -0.058 0.000 1.045 222 K CB 0.320 32.796 32.500 -0.040 0.000 0.902 222 K HN 0.256 nan 8.250 nan 0.000 0.478 223 G N 3.648 112.423 108.800 -0.041 0.000 2.168 223 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 223 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 223 G C 0.629 175.510 174.900 -0.031 0.000 0.977 223 G CA 0.774 45.855 45.100 -0.031 0.000 0.659 223 G HN 0.755 nan 8.290 nan 0.000 0.533 224 K N -0.951 119.422 120.400 -0.045 0.000 2.352 224 K HA 0.407 4.727 4.320 0.000 0.000 0.194 224 K C 0.830 177.408 176.600 -0.038 0.000 1.038 224 K CA 0.386 56.649 56.287 -0.040 0.000 1.023 224 K CB 0.408 32.872 32.500 -0.059 0.000 0.840 224 K HN 0.421 nan 8.250 nan 0.000 0.519 225 L N 0.266 121.461 121.223 -0.046 0.000 2.371 225 L HA 0.426 4.766 4.340 0.000 0.000 0.262 225 L C -0.665 176.183 176.870 -0.035 0.000 1.006 225 L CA -1.099 53.716 54.840 -0.042 0.000 0.818 225 L CB 1.840 43.861 42.059 -0.063 0.000 1.354 225 L HN -0.101 nan 8.230 nan 0.000 0.415 226 N N -0.442 118.242 118.700 -0.027 0.000 2.927 226 N HA 0.825 5.565 4.740 0.000 0.000 0.248 226 N C -1.131 174.369 175.510 -0.016 0.000 1.443 226 N CA 0.130 53.166 53.050 -0.022 0.000 0.870 226 N CB 2.653 41.130 38.487 -0.017 0.000 1.444 226 N HN 0.832 nan 8.380 nan 0.000 0.519 227 G N -0.434 108.358 108.800 -0.014 0.000 2.490 227 G HA2 0.599 4.559 3.960 0.000 0.000 0.308 227 G HA3 0.599 4.559 3.960 0.000 0.000 0.308 227 G C -1.540 173.356 174.900 -0.006 0.000 1.286 227 G CA -0.233 44.862 45.100 -0.007 0.000 0.825 227 G HN 0.752 nan 8.290 nan 0.000 0.479 228 M N -1.570 118.029 119.600 -0.000 0.000 2.755 228 M HA 0.909 5.389 4.480 0.000 0.000 0.273 228 M C -0.912 175.392 176.300 0.007 0.000 1.278 228 M CA -1.016 54.283 55.300 -0.002 0.000 0.819 228 M CB 1.840 34.439 32.600 -0.002 0.000 1.694 228 M HN 1.608 nan 8.290 nan 0.000 0.460 229 A N 1.211 124.032 122.820 0.002 0.000 2.430 229 A HA 0.967 5.287 4.320 0.000 0.000 0.300 229 A C -1.304 176.289 177.584 0.015 0.000 1.124 229 A CA -0.875 51.170 52.037 0.013 0.000 0.766 229 A CB 2.204 21.193 19.000 -0.019 0.000 1.328 229 A HN 0.944 nan 8.150 nan 0.000 0.424 230 M N 2.129 121.752 119.600 0.039 0.000 2.122 230 M HA 0.300 4.780 4.480 0.000 0.000 0.269 230 M C -0.854 175.486 176.300 0.066 0.000 0.954 230 M CA -0.553 54.768 55.300 0.036 0.000 0.998 230 M CB 1.535 34.151 32.600 0.026 0.000 1.755 230 M HN 0.640 nan 8.290 nan 0.000 0.459 231 R N 2.198 122.737 120.500 0.064 0.000 2.389 231 R HA 0.594 4.934 4.340 0.000 0.000 0.295 231 R C -0.441 175.917 176.300 0.096 0.000 1.075 231 R CA -0.237 55.927 56.100 0.107 0.000 1.005 231 R CB 0.649 31.008 30.300 0.098 0.000 0.987 231 R HN 0.586 nan 8.270 nan 0.000 0.452 232 V N 0.199 120.176 119.914 0.105 0.000 3.102 232 V HA 0.542 4.663 4.120 0.000 0.000 0.312 232 V C -2.425 173.753 176.094 0.140 0.000 1.135 232 V CA -2.691 59.663 62.300 0.091 0.000 1.022 232 V CB 2.459 34.309 31.823 0.046 0.000 1.056 232 V HN 0.431 nan 8.190 nan 0.000 0.436 233 P HA 0.158 nan 4.420 nan 0.000 0.251 233 P C -0.280 177.069 177.300 0.082 0.000 1.624 233 P CA 0.714 63.949 63.100 0.225 0.000 0.907 233 P CB -0.898 30.894 31.700 0.153 0.000 1.867 234 T N -3.207 111.257 114.554 -0.150 0.000 2.861 234 T HA 0.383 4.733 4.350 0.000 0.000 0.287 234 T C -2.206 172.032 174.700 -0.769 0.000 1.003 234 T CA -2.481 59.442 62.100 -0.295 0.000 0.977 234 T CB 2.439 71.204 68.868 -0.170 0.000 0.996 234 T HN -0.148 nan 8.240 nan 0.000 0.448 235 P HA 0.071 nan 4.420 nan 0.000 0.233 235 P C -0.036 177.012 177.300 -0.421 0.000 1.167 235 P CA 0.538 63.194 63.100 -0.740 0.000 0.770 235 P CB 0.081 31.614 31.700 -0.278 0.000 0.837 236 N N -1.685 116.816 118.700 -0.331 0.000 3.452 236 N HA 0.306 5.046 4.740 0.000 0.000 0.231 236 N C -2.030 173.362 175.510 -0.197 0.000 1.264 236 N CA -0.223 52.691 53.050 -0.228 0.000 0.928 236 N CB 0.984 39.380 38.487 -0.153 0.000 1.547 236 N HN -0.260 nan 8.380 nan 0.000 0.509 237 V N 0.228 120.017 119.914 -0.209 0.000 3.199 237 V HA 0.006 4.126 4.120 0.000 0.000 0.462 237 V C -0.820 175.078 176.094 -0.326 0.000 0.682 237 V CA -0.062 62.132 62.300 -0.176 0.000 2.001 237 V CB -1.148 30.668 31.823 -0.012 0.000 2.468 237 V HN 0.832 nan 8.190 nan 0.000 0.496 238 S N 1.955 117.326 115.700 -0.549 0.000 2.661 238 S HA 0.922 5.392 4.470 0.000 0.000 0.285 238 S C -0.742 173.547 174.600 -0.518 0.000 1.138 238 S CA -0.349 57.435 58.200 -0.693 0.000 0.855 238 S CB 2.570 65.052 63.200 -1.197 0.000 1.136 238 S HN 1.656 nan 8.310 nan 0.000 0.484 239 V N 1.513 121.264 119.914 -0.273 0.000 2.760 239 V HA 0.661 4.781 4.120 0.000 0.000 0.309 239 V C -1.478 174.635 176.094 0.032 0.000 1.077 239 V CA -0.482 61.696 62.300 -0.203 0.000 0.910 239 V CB 1.917 33.313 31.823 -0.711 0.000 1.008 239 V HN 0.698 nan 8.190 nan 0.000 0.424 240 V N 5.106 125.077 119.914 0.094 0.000 2.394 240 V HA 0.458 4.578 4.120 0.000 0.000 0.282 240 V C -0.515 175.586 176.094 0.011 0.000 1.031 240 V CA -0.379 61.990 62.300 0.115 0.000 0.881 240 V CB 1.684 33.621 31.823 0.191 0.000 0.982 240 V HN 0.956 nan 8.190 nan 0.000 0.451 241 D N 4.687 125.094 120.400 0.011 0.000 2.472 241 D HA 0.381 5.021 4.640 0.000 0.000 0.234 241 D C -0.849 175.476 176.300 0.042 0.000 1.088 241 D CA -0.311 53.679 54.000 -0.017 0.000 0.882 241 D CB 1.250 42.023 40.800 -0.044 0.000 1.037 241 D HN 0.363 nan 8.370 nan 0.000 0.520 242 L N 4.583 125.861 121.223 0.092 0.000 2.282 242 L HA 0.556 4.896 4.340 0.000 0.000 0.288 242 L C -1.367 175.552 176.870 0.082 0.000 1.033 242 L CA -0.594 54.321 54.840 0.124 0.000 0.807 242 L CB 1.619 43.844 42.059 0.277 0.000 1.209 242 L HN 0.180 nan 8.230 nan 0.000 0.423 243 V N 5.462 125.408 119.914 0.052 0.000 2.384 243 V HA 0.884 5.004 4.120 0.000 0.000 0.287 243 V C 0.048 176.166 176.094 0.040 0.000 1.020 243 V CA -0.134 62.187 62.300 0.035 0.000 0.850 243 V CB 1.063 32.897 31.823 0.017 0.000 0.987 243 V HN 0.982 nan 8.190 nan 0.000 0.436 244 A N 4.110 126.957 122.820 0.046 0.000 2.454 244 A HA 0.833 5.153 4.320 0.000 0.000 0.302 244 A C -0.688 176.919 177.584 0.039 0.000 1.079 244 A CA -0.675 51.391 52.037 0.049 0.000 0.731 244 A CB 1.641 20.687 19.000 0.077 0.000 1.299 244 A HN 0.616 nan 8.150 nan 0.000 0.413 245 E N 1.336 121.559 120.200 0.038 0.000 2.115 245 E HA 0.385 4.735 4.350 0.000 0.000 0.282 245 E C -1.007 175.623 176.600 0.051 0.000 0.987 245 E CA -0.414 56.005 56.400 0.032 0.000 0.797 245 E CB 1.283 31.000 29.700 0.027 0.000 1.086 245 E HN 0.439 nan 8.360 nan 0.000 0.397 246 L N 2.427 123.677 121.223 0.045 0.000 2.439 246 L HA 0.166 4.506 4.340 0.000 0.000 0.259 246 L C 1.638 178.547 176.870 0.064 0.000 1.129 246 L CA 0.359 55.243 54.840 0.073 0.000 0.803 246 L CB 0.792 42.882 42.059 0.051 0.000 1.161 246 L HN 0.575 nan 8.230 nan 0.000 0.462 247 E N 0.071 120.323 120.200 0.086 0.000 2.102 247 E HA 0.008 4.358 4.350 0.000 0.000 0.190 247 E C 0.118 176.752 176.600 0.058 0.000 0.971 247 E CA 0.645 57.083 56.400 0.063 0.000 0.821 247 E CB 0.378 30.112 29.700 0.057 0.000 0.777 247 E HN 0.399 nan 8.360 nan 0.000 0.460 248 K N 1.070 121.523 120.400 0.089 0.000 2.110 248 K HA 0.120 4.440 4.320 0.000 0.000 0.263 248 K C -0.703 175.918 176.600 0.035 0.000 0.975 248 K CA -0.385 55.952 56.287 0.084 0.000 0.895 248 K CB 1.304 33.904 32.500 0.167 0.000 1.060 248 K HN -0.064 nan 8.250 nan 0.000 0.448 249 E N 2.678 122.886 120.200 0.014 0.000 2.338 249 E HA 0.146 4.496 4.350 0.000 0.000 0.272 249 E C -0.660 175.906 176.600 -0.058 0.000 1.029 249 E CA -0.410 55.976 56.400 -0.023 0.000 0.872 249 E CB 0.822 30.516 29.700 -0.011 0.000 1.015 249 E HN 0.409 nan 8.360 nan 0.000 0.417 250 V N 0.661 120.500 119.914 -0.125 0.000 3.084 250 V HA 0.756 4.876 4.120 0.000 0.000 0.311 250 V C -0.459 175.547 176.094 -0.147 0.000 1.311 250 V CA -0.360 61.820 62.300 -0.200 0.000 1.062 250 V CB 1.627 33.146 31.823 -0.506 0.000 1.113 250 V HN 0.796 nan 8.190 nan 0.000 0.468 251 T N -3.447 111.014 114.554 -0.155 0.000 2.900 251 T HA 0.555 4.905 4.350 0.000 0.000 0.303 251 T C 0.555 175.199 174.700 -0.094 0.000 1.142 251 T CA 0.109 62.152 62.100 -0.094 0.000 1.007 251 T CB 1.376 70.213 68.868 -0.051 0.000 1.156 251 T HN 0.874 nan 8.240 nan 0.000 0.490 252 V N 1.368 121.247 119.914 -0.058 0.000 2.370 252 V HA -0.205 3.915 4.120 0.000 0.000 0.252 252 V C 2.569 178.658 176.094 -0.009 0.000 1.068 252 V CA 2.432 64.712 62.300 -0.034 0.000 1.061 252 V CB -0.959 30.856 31.823 -0.013 0.000 0.656 252 V HN 0.934 nan 8.190 nan 0.000 0.455 253 E N -0.214 119.983 120.200 -0.004 0.000 2.072 253 E HA -0.171 4.179 4.350 0.000 0.000 0.191 253 E C 2.201 178.814 176.600 0.021 0.000 0.985 253 E CA 1.226 57.636 56.400 0.017 0.000 0.801 253 E CB -0.253 29.456 29.700 0.014 0.000 0.750 253 E HN 0.685 nan 8.360 nan 0.000 0.452 254 E N -0.013 120.187 120.200 0.000 0.000 2.072 254 E HA -0.120 4.231 4.350 0.000 0.000 0.191 254 E C 2.081 178.741 176.600 0.099 0.000 0.985 254 E CA 1.111 57.536 56.400 0.043 0.000 0.801 254 E CB 0.023 29.728 29.700 0.009 0.000 0.750 254 E HN 0.050 nan 8.360 nan 0.000 0.452 255 V N 1.889 121.786 119.914 -0.028 0.000 2.255 255 V HA -0.320 3.800 4.120 0.000 0.000 0.247 255 V C 1.853 178.030 176.094 0.138 0.000 1.051 255 V CA 2.072 64.396 62.300 0.040 0.000 1.018 255 V CB -0.671 31.109 31.823 -0.072 0.000 0.641 255 V HN 0.304 nan 8.190 nan 0.000 0.445 256 N N 0.116 118.875 118.700 0.098 0.000 2.188 256 N HA -0.125 4.615 4.740 0.000 0.000 0.184 256 N C 1.920 177.408 175.510 -0.037 0.000 1.018 256 N CA 1.116 54.244 53.050 0.131 0.000 0.858 256 N CB -0.233 38.391 38.487 0.228 0.000 0.989 256 N HN 0.495 nan 8.380 nan 0.000 0.426 257 A N 1.267 124.080 122.820 -0.011 0.000 1.972 257 A HA -0.009 4.311 4.320 0.000 0.000 0.219 257 A C 2.317 179.863 177.584 -0.063 0.000 1.169 257 A CA 1.576 53.572 52.037 -0.068 0.000 0.635 257 A CB -0.595 18.401 19.000 -0.006 0.000 0.810 257 A HN 0.351 nan 8.150 nan 0.000 0.446 258 A N -0.228 122.619 122.820 0.046 0.000 1.873 258 A HA -0.007 4.314 4.320 0.000 0.000 0.215 258 A C 2.125 179.713 177.584 0.006 0.000 1.186 258 A CA 1.490 53.564 52.037 0.061 0.000 0.616 258 A CB -0.575 18.564 19.000 0.232 0.000 0.823 258 A HN 0.454 nan 8.150 nan 0.000 0.442 259 L N -0.735 120.502 121.223 0.023 0.000 2.156 259 L HA -0.108 4.232 4.340 0.000 0.000 0.208 259 L C 2.545 179.344 176.870 -0.120 0.000 1.095 259 L CA 1.607 56.461 54.840 0.024 0.000 0.770 259 L CB -0.289 41.844 42.059 0.124 0.000 0.914 259 L HN 0.440 nan 8.230 nan 0.000 0.439 260 K N 0.518 120.663 120.400 -0.426 0.000 2.057 260 K HA -0.151 4.169 4.320 0.000 0.000 0.206 260 K C 2.191 178.637 176.600 -0.258 0.000 1.050 260 K CA 1.191 57.077 56.287 -0.669 0.000 0.935 260 K CB -0.063 31.805 32.500 -1.053 0.000 0.715 260 K HN 0.238 nan 8.250 nan 0.000 0.439 261 A N 1.234 123.949 122.820 -0.175 0.000 1.883 261 A HA -0.142 4.179 4.320 0.000 0.000 0.217 261 A C 2.354 179.905 177.584 -0.054 0.000 1.186 261 A CA 2.023 54.005 52.037 -0.091 0.000 0.624 261 A CB -0.924 18.035 19.000 -0.068 0.000 0.822 261 A HN 0.488 nan 8.150 nan 0.000 0.444 262 A N -0.241 122.556 122.820 -0.039 0.000 1.902 262 A HA 0.154 4.474 4.320 0.000 0.000 0.217 262 A C 2.511 180.100 177.584 0.007 0.000 1.181 262 A CA 2.145 54.177 52.037 -0.009 0.000 0.623 262 A CB -1.043 17.965 19.000 0.013 0.000 0.818 262 A HN 1.115 nan 8.150 nan 0.000 0.443 263 A N -0.465 122.362 122.820 0.012 0.000 1.908 263 A HA -0.176 4.144 4.320 0.000 0.000 0.218 263 A C 1.908 179.509 177.584 0.028 0.000 1.181 263 A CA 1.943 54.006 52.037 0.043 0.000 0.627 263 A CB -0.419 18.632 19.000 0.085 0.000 0.818 263 A HN 0.569 nan 8.150 nan 0.000 0.445 264 E N -1.091 119.110 120.200 0.002 0.000 2.385 264 E HA 0.173 4.523 4.350 0.000 0.000 0.194 264 E C 1.558 178.159 176.600 0.002 0.000 1.013 264 E CA 0.503 56.906 56.400 0.004 0.000 0.866 264 E CB 0.108 29.802 29.700 -0.009 0.000 0.832 264 E HN 0.588 nan 8.360 nan 0.000 0.500 265 G N 0.769 109.567 108.800 -0.003 0.000 3.198 265 G HA2 -0.076 3.884 3.960 0.000 0.000 0.203 265 G HA3 -0.076 3.884 3.960 0.000 0.000 0.203 265 G C 0.937 175.838 174.900 0.002 0.000 1.950 265 G CA 0.299 45.397 45.100 -0.003 0.000 0.798 265 G HN 0.253 nan 8.290 nan 0.000 0.720 266 E N 0.231 120.430 120.200 -0.001 0.000 2.097 266 E HA -0.114 4.237 4.350 0.000 0.000 0.196 266 E C 2.066 178.669 176.600 0.004 0.000 1.000 266 E CA 1.075 57.475 56.400 0.000 0.000 0.804 266 E CB -0.366 29.331 29.700 -0.004 0.000 0.740 266 E HN 0.317 nan 8.360 nan 0.000 0.454 267 L N 0.946 122.176 121.223 0.011 0.000 2.629 267 L HA 0.138 4.478 4.340 0.000 0.000 0.230 267 L C 0.738 177.623 176.870 0.025 0.000 1.151 267 L CA -0.444 54.407 54.840 0.018 0.000 0.924 267 L CB -0.038 42.040 42.059 0.032 0.000 1.137 267 L HN 0.002 nan 8.230 nan 0.000 0.457 268 K N 0.973 121.386 120.400 0.022 0.000 2.504 268 K HA 0.117 4.438 4.320 0.000 0.000 0.278 268 K C 1.168 177.782 176.600 0.024 0.000 1.025 268 K CA 1.295 57.597 56.287 0.026 0.000 1.093 268 K CB 0.154 32.666 32.500 0.020 0.000 0.873 268 K HN 0.235 nan 8.250 nan 0.000 0.483 269 G N 3.274 112.093 108.800 0.031 0.000 2.284 269 G HA2 -0.278 3.682 3.960 0.000 0.000 0.230 269 G HA3 -0.278 3.682 3.960 0.000 0.000 0.230 269 G C 0.604 175.521 174.900 0.028 0.000 1.021 269 G CA 0.263 45.378 45.100 0.025 0.000 0.619 269 G HN 0.512 nan 8.290 nan 0.000 0.510 270 I N -0.007 120.582 120.570 0.031 0.000 2.899 270 I HA 0.489 4.659 4.170 0.000 0.000 0.257 270 I C 0.877 177.031 176.117 0.061 0.000 1.115 270 I CA 0.402 61.722 61.300 0.034 0.000 1.451 270 I CB 0.103 38.112 38.000 0.015 0.000 1.251 270 I HN 0.277 nan 8.210 nan 0.000 0.456 271 L N 0.554 121.820 121.223 0.071 0.000 2.317 271 L HA 0.811 5.151 4.340 0.000 0.000 0.281 271 L C -0.380 176.553 176.870 0.104 0.000 1.024 271 L CA -0.411 54.489 54.840 0.100 0.000 0.810 271 L CB 1.130 43.256 42.059 0.112 0.000 1.240 271 L HN 0.114 nan 8.230 nan 0.000 0.427 272 A N 3.759 126.654 122.820 0.125 0.000 2.430 272 A HA 0.702 5.023 4.320 0.000 0.000 0.300 272 A C -2.035 175.674 177.584 0.207 0.000 1.124 272 A CA -0.455 51.670 52.037 0.146 0.000 0.766 272 A CB 1.151 20.230 19.000 0.132 0.000 1.328 272 A HN 0.692 nan 8.150 nan 0.000 0.424 273 Y N 0.511 120.847 120.300 0.059 0.000 2.361 273 Y HA 0.625 5.175 4.550 -0.001 0.000 0.337 273 Y C -0.214 175.729 175.900 0.071 0.000 0.965 273 Y CA -0.383 57.750 58.100 0.054 0.000 1.091 273 Y CB 2.005 40.488 38.460 0.040 0.000 1.182 273 Y HN 0.662 nan 8.280 nan 0.000 0.450 274 S N 4.147 119.621 115.700 -0.377 0.000 2.532 274 S HA 0.393 4.863 4.470 0.000 0.000 0.299 274 S C -0.281 174.086 174.600 -0.388 0.000 1.105 274 S CA -0.550 57.505 58.200 -0.241 0.000 1.018 274 S CB 1.080 64.287 63.200 0.011 0.000 1.021 274 S HN 0.888 nan 8.310 nan 0.000 0.483 275 E N 1.803 121.862 120.200 -0.235 0.000 2.548 275 E HA 0.165 4.515 4.350 0.000 0.000 0.206 275 E C -0.417 176.145 176.600 -0.063 0.000 1.005 275 E CA -0.062 56.244 56.400 -0.157 0.000 0.951 275 E CB 0.548 30.204 29.700 -0.074 0.000 1.035 275 E HN 0.564 nan 8.360 nan 0.000 0.470 276 E N 1.981 122.150 120.200 -0.051 0.000 2.231 276 E HA 0.157 4.507 4.350 0.000 0.000 0.277 276 E C -2.222 174.373 176.600 -0.009 0.000 0.999 276 E CA -2.060 54.320 56.400 -0.034 0.000 0.827 276 E CB 1.385 31.052 29.700 -0.055 0.000 1.101 276 E HN -0.021 nan 8.360 nan 0.000 0.393 277 P HA 0.178 nan 4.420 nan 0.000 0.225 277 P C -0.200 177.102 177.300 0.002 0.000 1.813 277 P CA 0.098 63.211 63.100 0.022 0.000 1.013 277 P CB -0.074 31.634 31.700 0.012 0.000 1.961 278 L N 1.334 122.549 121.223 -0.013 0.000 2.488 278 L HA 0.573 4.913 4.340 0.000 0.000 0.249 278 L C 1.095 177.900 176.870 -0.108 0.000 1.151 278 L CA -1.107 53.657 54.840 -0.127 0.000 0.806 278 L CB 0.907 42.783 42.059 -0.305 0.000 1.261 278 L HN 0.029 nan 8.230 nan 0.000 0.484 279 V N -3.285 116.481 119.914 -0.246 0.000 3.126 279 V HA 0.366 4.487 4.120 0.000 0.000 0.314 279 V C 0.874 176.703 176.094 -0.442 0.000 1.138 279 V CA -0.043 62.140 62.300 -0.195 0.000 1.034 279 V CB 1.459 33.253 31.823 -0.048 0.000 1.075 279 V HN 0.901 nan 8.190 nan 0.000 0.442 280 S N 0.678 116.236 115.700 -0.236 0.000 2.380 280 S HA -0.240 4.230 4.470 0.000 0.000 0.229 280 S C 1.766 176.285 174.600 -0.136 0.000 1.043 280 S CA 1.772 59.895 58.200 -0.128 0.000 1.038 280 S CB -0.727 62.606 63.200 0.222 0.000 0.872 280 S HN 0.815 nan 8.310 nan 0.000 0.456 281 R N 1.613 122.033 120.500 -0.133 0.000 2.200 281 R HA 0.001 4.342 4.340 0.000 0.000 0.234 281 R C 1.444 177.622 176.300 -0.203 0.000 1.127 281 R CA 1.267 57.285 56.100 -0.136 0.000 0.989 281 R CB -1.080 29.152 30.300 -0.114 0.000 0.869 281 R HN 0.599 nan 8.270 nan 0.000 0.459 282 D N -0.814 119.388 120.400 -0.331 0.000 2.312 282 D HA -0.117 4.523 4.640 0.000 0.000 0.211 282 D C 0.901 176.806 176.300 -0.658 0.000 0.964 282 D CA 0.884 54.586 54.000 -0.496 0.000 0.877 282 D CB 0.011 40.423 40.800 -0.647 0.000 0.924 282 D HN 0.283 nan 8.370 nan 0.000 0.515 283 Y N 0.094 120.212 120.300 -0.303 0.000 2.457 283 Y HA 0.125 4.674 4.550 -0.001 0.000 0.263 283 Y C 0.576 176.416 175.900 -0.100 0.000 1.164 283 Y CA -0.550 57.420 58.100 -0.217 0.000 1.274 283 Y CB -0.175 38.125 38.460 -0.266 0.000 1.097 283 Y HN -0.219 nan 8.280 nan 0.000 0.523 284 N N 0.765 119.455 118.700 -0.017 0.000 2.406 284 N HA 0.342 5.082 4.740 0.000 0.000 0.265 284 N C 0.833 176.372 175.510 0.048 0.000 1.203 284 N CA 1.241 54.301 53.050 0.016 0.000 0.945 284 N CB 0.088 38.543 38.487 -0.053 0.000 1.165 284 N HN 0.464 nan 8.380 nan 0.000 0.485 285 G N 1.348 110.216 108.800 0.114 0.000 2.229 285 G HA2 -0.221 3.739 3.960 0.000 0.000 0.189 285 G HA3 -0.221 3.739 3.960 0.000 0.000 0.189 285 G C 0.122 175.035 174.900 0.021 0.000 1.000 285 G CA -0.083 45.072 45.100 0.090 0.000 0.663 285 G HN 0.676 nan 8.290 nan 0.000 0.493 286 S N 1.207 116.935 115.700 0.046 0.000 2.525 286 S HA 0.430 4.900 4.470 0.000 0.000 0.285 286 S C 1.851 176.436 174.600 -0.025 0.000 1.283 286 S CA 1.224 59.449 58.200 0.042 0.000 1.072 286 S CB 0.828 64.132 63.200 0.173 0.000 0.867 286 S HN 1.059 nan 8.310 nan 0.000 0.492 287 T N 1.834 116.309 114.554 -0.131 0.000 3.065 287 T HA 0.126 4.476 4.350 0.000 0.000 0.252 287 T C 0.887 175.518 174.700 -0.115 0.000 1.099 287 T CA 0.380 62.294 62.100 -0.309 0.000 1.063 287 T CB -0.594 67.920 68.868 -0.589 0.000 0.948 287 T HN 0.535 nan 8.240 nan 0.000 0.506 288 V N -0.086 119.823 119.914 -0.009 0.000 3.264 288 V HA 0.477 4.597 4.120 0.000 0.000 0.304 288 V C 1.249 177.394 176.094 0.084 0.000 1.086 288 V CA -0.240 62.085 62.300 0.042 0.000 1.090 288 V CB 0.914 32.778 31.823 0.069 0.000 1.112 288 V HN 0.216 nan 8.190 nan 0.000 0.472 289 S N 0.204 115.955 115.700 0.085 0.000 2.439 289 S HA 0.171 4.641 4.470 0.000 0.000 0.224 289 S C 0.848 175.518 174.600 0.117 0.000 1.029 289 S CA 0.883 59.143 58.200 0.100 0.000 0.946 289 S CB 0.090 63.324 63.200 0.058 0.000 0.797 289 S HN 0.961 nan 8.310 nan 0.000 0.504 290 S N 0.677 116.449 115.700 0.120 0.000 2.603 290 S HA 0.502 4.972 4.470 0.000 0.000 0.274 290 S C -1.359 173.309 174.600 0.113 0.000 1.168 290 S CA -0.504 57.777 58.200 0.134 0.000 0.963 290 S CB 1.618 64.926 63.200 0.180 0.000 1.078 290 S HN 0.095 nan 8.310 nan 0.000 0.477 291 T N 5.301 119.904 114.554 0.083 0.000 2.815 291 T HA 0.430 4.780 4.350 0.000 0.000 0.289 291 T C -0.191 174.518 174.700 0.016 0.000 1.000 291 T CA -0.519 61.621 62.100 0.067 0.000 0.958 291 T CB 0.450 69.359 68.868 0.069 0.000 0.944 291 T HN 0.528 nan 8.240 nan 0.000 0.442 292 I N 3.117 123.687 120.570 0.000 0.000 2.517 292 I HA 0.087 4.257 4.170 0.000 0.000 0.285 292 I C 0.762 176.823 176.117 -0.094 0.000 1.106 292 I CA -0.158 61.092 61.300 -0.083 0.000 1.402 292 I CB 0.136 38.155 38.000 0.032 0.000 1.399 292 I HN 0.720 nan 8.210 nan 0.000 0.535 293 D N 5.540 125.896 120.400 -0.073 0.000 2.483 293 D HA 0.357 4.997 4.640 0.000 0.000 0.220 293 D C 1.267 177.510 176.300 -0.095 0.000 1.173 293 D CA -0.066 53.940 54.000 0.009 0.000 0.964 293 D CB 0.876 41.734 40.800 0.096 0.000 1.046 293 D HN 0.642 nan 8.370 nan 0.000 0.517 294 A N 3.634 126.321 122.820 -0.222 0.000 1.927 294 A HA -0.203 4.117 4.320 0.000 0.000 0.220 294 A C 2.039 179.585 177.584 -0.064 0.000 1.185 294 A CA 1.088 53.012 52.037 -0.189 0.000 0.639 294 A CB -0.593 18.146 19.000 -0.436 0.000 0.820 294 A HN 0.698 nan 8.150 nan 0.000 0.451 295 L N -0.299 120.892 121.223 -0.052 0.000 2.353 295 L HA -0.121 4.219 4.340 0.000 0.000 0.220 295 L C 2.149 179.014 176.870 -0.009 0.000 1.133 295 L CA 1.148 55.980 54.840 -0.014 0.000 0.798 295 L CB -0.253 41.808 42.059 0.002 0.000 0.922 295 L HN 0.300 nan 8.230 nan 0.000 0.445 296 S N -1.776 113.911 115.700 -0.022 0.000 2.524 296 S HA 0.022 4.492 4.470 0.000 0.000 0.216 296 S C 0.857 175.434 174.600 -0.038 0.000 0.987 296 S CA -0.072 58.108 58.200 -0.033 0.000 0.909 296 S CB 0.051 63.217 63.200 -0.058 0.000 0.781 296 S HN 0.349 nan 8.310 nan 0.000 0.521 297 T N 2.950 117.485 114.554 -0.031 0.000 2.871 297 T HA 0.227 4.577 4.350 0.000 0.000 0.296 297 T C -0.320 174.368 174.700 -0.020 0.000 0.998 297 T CA 0.719 62.804 62.100 -0.024 0.000 1.162 297 T CB 0.166 69.034 68.868 0.001 0.000 0.947 297 T HN 0.217 nan 8.240 nan 0.000 0.536 298 M N 3.271 122.856 119.600 -0.025 0.000 2.518 298 M HA 0.603 5.084 4.480 0.000 0.000 0.300 298 M C -1.588 174.695 176.300 -0.029 0.000 1.175 298 M CA -0.776 54.511 55.300 -0.023 0.000 0.890 298 M CB 2.082 34.669 32.600 -0.021 0.000 1.710 298 M HN 0.358 nan 8.290 nan 0.000 0.453 299 V N 4.330 124.225 119.914 -0.031 0.000 2.789 299 V HA 0.620 4.740 4.120 0.000 0.000 0.311 299 V C -0.891 175.185 176.094 -0.030 0.000 1.073 299 V CA -0.662 61.614 62.300 -0.040 0.000 0.921 299 V CB 2.344 34.132 31.823 -0.059 0.000 1.009 299 V HN 0.747 nan 8.190 nan 0.000 0.426 300 I N 2.149 122.703 120.570 -0.027 0.000 2.545 300 I HA 0.449 4.619 4.170 0.000 0.000 0.292 300 I C -0.230 175.874 176.117 -0.021 0.000 1.040 300 I CA -0.520 60.768 61.300 -0.020 0.000 1.068 300 I CB 2.048 40.039 38.000 -0.014 0.000 1.251 300 I HN 0.649 nan 8.210 nan 0.000 0.424 301 D N 4.757 125.147 120.400 -0.018 0.000 2.737 301 D HA -0.199 4.441 4.640 0.000 0.000 0.233 301 D C 1.269 177.555 176.300 -0.022 0.000 1.155 301 D CA 1.561 55.552 54.000 -0.016 0.000 0.667 301 D CB -0.947 39.846 40.800 -0.011 0.000 1.060 301 D HN 1.118 nan 8.370 nan 0.000 0.427 302 G N -0.437 108.344 108.800 -0.032 0.000 2.320 302 G HA2 -0.411 3.550 3.960 0.000 0.000 0.291 302 G HA3 -0.411 3.550 3.960 0.000 0.000 0.291 302 G C 1.231 176.100 174.900 -0.051 0.000 0.994 302 G CA 1.374 46.446 45.100 -0.046 0.000 0.760 302 G HN 0.466 nan 8.290 nan 0.000 0.514 303 K N -1.715 118.662 120.400 -0.039 0.000 2.556 303 K HA 0.253 4.573 4.320 0.000 0.000 0.201 303 K C 1.006 177.592 176.600 -0.023 0.000 1.423 303 K CA -0.007 56.263 56.287 -0.029 0.000 1.010 303 K CB 0.378 32.871 32.500 -0.011 0.000 1.409 303 K HN 0.459 nan 8.250 nan 0.000 0.538 304 M N 2.698 122.285 119.600 -0.021 0.000 2.063 304 M HA 0.210 4.690 4.480 0.000 0.000 0.348 304 M C -0.877 175.411 176.300 -0.020 0.000 1.180 304 M CA -0.310 54.983 55.300 -0.012 0.000 1.059 304 M CB 1.065 33.661 32.600 -0.006 0.000 1.544 304 M HN -0.205 nan 8.290 nan 0.000 0.447 305 V N 5.383 125.288 119.914 -0.015 0.000 2.966 305 V HA 0.634 4.754 4.120 0.000 0.000 0.317 305 V C -1.003 175.094 176.094 0.005 0.000 1.070 305 V CA -0.541 61.747 62.300 -0.019 0.000 1.008 305 V CB 2.191 33.996 31.823 -0.030 0.000 1.070 305 V HN 0.878 nan 8.190 nan 0.000 0.457 306 K N 3.184 123.583 120.400 -0.001 0.000 2.565 306 K HA 0.672 4.992 4.320 0.000 0.000 0.249 306 K C -2.244 174.346 176.600 -0.016 0.000 0.958 306 K CA -0.498 55.790 56.287 0.001 0.000 0.806 306 K CB 2.053 34.544 32.500 -0.014 0.000 1.194 306 K HN 0.497 nan 8.250 nan 0.000 0.434 307 V N 3.927 123.834 119.914 -0.011 0.000 2.604 307 V HA 0.463 4.583 4.120 0.000 0.000 0.305 307 V C -0.729 175.261 176.094 -0.173 0.000 1.043 307 V CA -0.892 61.343 62.300 -0.108 0.000 0.888 307 V CB 1.947 33.689 31.823 -0.135 0.000 0.995 307 V HN 0.535 nan 8.190 nan 0.000 0.429 308 V N 3.305 123.069 119.914 -0.251 0.000 2.448 308 V HA 0.637 4.757 4.120 0.000 0.000 0.295 308 V C -0.091 175.756 176.094 -0.411 0.000 1.025 308 V CA -0.160 61.962 62.300 -0.297 0.000 0.859 308 V CB 1.902 33.559 31.823 -0.278 0.000 0.988 308 V HN 0.872 nan 8.190 nan 0.000 0.431 309 S N 3.994 119.453 115.700 -0.402 0.000 2.521 309 S HA 0.695 5.165 4.470 0.000 0.000 0.295 309 S C -1.422 173.038 174.600 -0.233 0.000 1.098 309 S CA -0.551 57.451 58.200 -0.330 0.000 0.999 309 S CB 0.926 63.935 63.200 -0.319 0.000 1.034 309 S HN 0.538 nan 8.310 nan 0.000 0.483 310 W N 3.819 125.001 121.300 -0.196 0.000 2.381 310 W HA 0.612 5.270 4.660 -0.003 0.000 0.329 310 W C -0.558 175.963 176.519 0.003 0.000 1.157 310 W CA -0.342 56.850 57.345 -0.254 0.000 1.240 310 W CB 0.836 29.735 29.460 -0.935 0.000 1.199 310 W HN 0.660 nan 8.180 nan 0.000 0.579 311 Y N -0.174 120.193 120.300 0.111 0.000 2.436 311 Y HA 0.300 4.850 4.550 -0.001 0.000 0.327 311 Y C -1.240 174.725 175.900 0.109 0.000 1.138 311 Y CA -2.045 56.115 58.100 0.100 0.000 1.042 311 Y CB 0.827 39.343 38.460 0.094 0.000 1.302 311 Y HN 0.329 nan 8.280 nan 0.000 0.439 312 D N 4.022 124.538 120.400 0.192 0.000 2.393 312 D HA 0.086 4.726 4.640 0.000 0.000 0.232 312 D C 0.703 177.099 176.300 0.160 0.000 1.192 312 D CA -0.071 53.992 54.000 0.106 0.000 0.882 312 D CB 0.507 41.397 40.800 0.150 0.000 1.038 312 D HN 0.790 nan 8.370 nan 0.000 0.499 313 N N 3.297 122.019 118.700 0.037 0.000 2.334 313 N HA -0.215 4.525 4.740 0.000 0.000 0.187 313 N C 0.752 176.381 175.510 0.198 0.000 1.016 313 N CA 1.082 54.232 53.050 0.167 0.000 0.879 313 N CB 0.123 38.629 38.487 0.032 0.000 0.965 313 N HN 0.582 nan 8.380 nan 0.000 0.438 314 E N -0.030 120.274 120.200 0.172 0.000 2.132 314 E HA 0.046 4.397 4.350 0.000 0.000 0.193 314 E C 1.594 178.300 176.600 0.176 0.000 0.951 314 E CA 0.855 57.365 56.400 0.183 0.000 0.843 314 E CB 0.116 29.934 29.700 0.197 0.000 0.807 314 E HN 0.294 nan 8.360 nan 0.000 0.467 315 T N 0.332 114.975 114.554 0.148 0.000 2.809 315 T HA -0.063 4.288 4.350 0.000 0.000 0.260 315 T C 1.904 176.723 174.700 0.200 0.000 1.039 315 T CA 1.124 63.303 62.100 0.131 0.000 1.141 315 T CB -0.483 68.422 68.868 0.062 0.000 0.869 315 T HN 0.294 nan 8.240 nan 0.000 0.437 316 G N 0.029 108.939 108.800 0.184 0.000 2.421 316 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 316 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 316 G C 1.407 176.434 174.900 0.212 0.000 1.171 316 G CA 0.690 45.895 45.100 0.175 0.000 0.775 316 G HN 0.502 nan 8.290 nan 0.000 0.543 317 Y N 1.949 122.334 120.300 0.142 0.000 2.163 317 Y HA -0.099 4.450 4.550 -0.000 0.000 0.288 317 Y C 3.164 179.122 175.900 0.097 0.000 1.136 317 Y CA 1.797 59.966 58.100 0.114 0.000 1.147 317 Y CB -0.165 38.370 38.460 0.125 0.000 0.987 317 Y HN 0.226 nan 8.280 nan 0.000 0.509 318 S N -0.620 115.200 115.700 0.200 0.000 2.383 318 S HA -0.224 4.247 4.470 0.000 0.000 0.229 318 S C 1.777 176.358 174.600 -0.032 0.000 1.030 318 S CA 1.437 59.682 58.200 0.074 0.000 1.002 318 S CB -0.551 62.705 63.200 0.094 0.000 0.829 318 S HN 0.621 nan 8.310 nan 0.000 0.467 319 H N 0.710 119.754 119.070 -0.044 0.000 2.389 319 H HA 0.085 4.641 4.556 0.001 0.000 0.299 319 H C 2.250 177.519 175.328 -0.098 0.000 1.081 319 H CA 0.910 56.924 56.048 -0.056 0.000 1.345 319 H CB 0.082 29.828 29.762 -0.025 0.000 1.393 319 H HN 0.155 nan 8.280 nan 0.000 0.520 320 R N 0.688 121.168 120.500 -0.033 0.000 2.120 320 R HA -0.077 4.263 4.340 0.000 0.000 0.234 320 R C 2.391 178.566 176.300 -0.209 0.000 1.123 320 R CA 0.438 56.456 56.100 -0.136 0.000 0.975 320 R CB -0.826 29.358 30.300 -0.194 0.000 0.866 320 R HN 0.190 nan 8.270 nan 0.000 0.446 321 V N 0.432 120.183 119.914 -0.271 0.000 2.358 321 V HA -0.163 3.957 4.120 0.000 0.000 0.246 321 V C 2.487 178.488 176.094 -0.154 0.000 1.047 321 V CA 1.347 63.510 62.300 -0.230 0.000 1.035 321 V CB -0.378 31.324 31.823 -0.202 0.000 0.658 321 V HN 0.011 nan 8.190 nan 0.000 0.452 322 V N 0.152 119.977 119.914 -0.149 0.000 2.427 322 V HA -0.209 3.912 4.120 0.000 0.000 0.248 322 V C 2.205 178.238 176.094 -0.101 0.000 1.051 322 V CA 1.971 64.188 62.300 -0.138 0.000 1.048 322 V CB -0.636 31.073 31.823 -0.190 0.000 0.666 322 V HN 0.544 nan 8.190 nan 0.000 0.456 323 D N -0.181 120.168 120.400 -0.085 0.000 2.144 323 D HA -0.111 4.530 4.640 0.000 0.000 0.200 323 D C 1.909 178.184 176.300 -0.042 0.000 0.978 323 D CA 0.879 54.850 54.000 -0.049 0.000 0.833 323 D CB -0.207 40.565 40.800 -0.047 0.000 0.961 323 D HN 0.324 nan 8.370 nan 0.000 0.470 324 L N 1.060 122.232 121.223 -0.086 0.000 2.027 324 L HA -0.016 4.324 4.340 0.000 0.000 0.206 324 L C 2.115 178.950 176.870 -0.058 0.000 1.074 324 L CA 1.710 56.501 54.840 -0.082 0.000 0.745 324 L CB -0.978 41.002 42.059 -0.131 0.000 0.898 324 L HN -0.022 nan 8.230 nan 0.000 0.433 325 A N -0.508 122.260 122.820 -0.087 0.000 1.940 325 A HA -0.160 4.160 4.320 0.000 0.000 0.219 325 A C 2.406 179.945 177.584 -0.075 0.000 1.176 325 A CA 2.044 54.023 52.037 -0.096 0.000 0.631 325 A CB -1.136 17.800 19.000 -0.107 0.000 0.814 325 A HN 0.586 nan 8.150 nan 0.000 0.446 326 A N -1.983 120.808 122.820 -0.048 0.000 1.970 326 A HA 0.037 4.357 4.320 0.000 0.000 0.216 326 A C 2.084 179.667 177.584 -0.002 0.000 1.170 326 A CA 1.409 53.426 52.037 -0.032 0.000 0.645 326 A CB -0.669 18.317 19.000 -0.025 0.000 0.816 326 A HN 0.695 nan 8.150 nan 0.000 0.447 327 Y N 0.618 120.852 120.300 -0.109 0.000 2.114 327 Y HA -0.184 4.367 4.550 0.001 0.000 0.284 327 Y C 1.985 177.807 175.900 -0.129 0.000 1.143 327 Y CA 1.732 59.770 58.100 -0.104 0.000 1.135 327 Y CB -0.315 38.072 38.460 -0.121 0.000 0.980 327 Y HN 0.251 nan 8.280 nan 0.000 0.499 328 I N 0.224 120.692 120.570 -0.170 0.000 2.118 328 I HA -0.419 3.751 4.170 0.000 0.000 0.241 328 I C 2.680 178.703 176.117 -0.156 0.000 1.070 328 I CA 1.530 62.643 61.300 -0.311 0.000 1.327 328 I CB -0.855 36.971 38.000 -0.290 0.000 1.034 328 I HN 0.386 nan 8.210 nan 0.000 0.405 329 A N 0.573 123.324 122.820 -0.116 0.000 1.940 329 A HA -0.272 4.048 4.320 0.000 0.000 0.219 329 A C 2.441 179.972 177.584 -0.087 0.000 1.176 329 A CA 2.394 54.382 52.037 -0.083 0.000 0.631 329 A CB -0.918 18.039 19.000 -0.073 0.000 0.814 329 A HN 0.573 nan 8.150 nan 0.000 0.446 330 S N -1.072 114.554 115.700 -0.123 0.000 2.474 330 S HA -0.062 4.408 4.470 0.000 0.000 0.235 330 S C 1.418 175.940 174.600 -0.130 0.000 0.997 330 S CA 1.460 59.588 58.200 -0.120 0.000 0.949 330 S CB -0.185 62.938 63.200 -0.128 0.000 0.766 330 S HN 0.343 nan 8.310 nan 0.000 0.517 331 K N 1.806 122.119 120.400 -0.146 0.000 2.476 331 K HA 0.411 4.731 4.320 0.000 0.000 0.196 331 K C 0.732 177.324 176.600 -0.013 0.000 1.025 331 K CA 0.409 56.652 56.287 -0.073 0.000 1.138 331 K CB -0.146 32.361 32.500 0.012 0.000 0.860 331 K HN 0.597 nan 8.250 nan 0.000 0.515 332 G N 0.486 109.270 108.800 -0.026 0.000 2.999 332 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 332 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 332 G C -1.225 173.675 174.900 -0.001 0.000 1.057 332 G CA -0.834 44.256 45.100 -0.016 0.000 0.784 332 G HN 0.046 nan 8.290 nan 0.000 0.575 333 L N 0.000 121.214 121.223 -0.015 0.000 2.949 333 L HA 0.000 4.340 4.340 0.000 0.000 0.249 333 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 333 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502