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 3d0n_1_B DATA FIRST_RESID 0 DATA SEQUENCE MSRLSWGYRE HNGPIHWKEF FPIADGDQQS PIEIKTKEVK YDSSLRPLSI DATA SEQUENCE KYDPSSAKII SNSGHSFNVD FDDTENKSVL RGGPLTGSYR LRQVHLHWGS DATA SEQUENCE ADDHGSEHIV DGVSYAAELH VVHWNSDKYP SFVEAAHEPD GLAVLGVFLQ DATA SEQUENCE IGEPNSQLQK ITDTLDSIKE KGKQTRFTNF DLLSLLPPSW DYWTYPGSLT DATA SEQUENCE VPPLLESVTW IVLKQPINIS SQQLAKFRSL LCTAEGEAAA FLVSNHRPPQ DATA SEQUENCE PLKGRKVRAS FH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.105 176.300 -0.325 0.000 1.140 0 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 0 M CB 0.000 32.633 32.600 0.055 0.000 1.302 1 S N 3.273 118.627 115.700 -0.576 0.000 2.752 1 S HA 0.628 5.094 4.470 -0.005 0.000 0.284 1 S C 0.365 174.422 174.600 -0.904 0.000 1.189 1 S CA -0.643 56.791 58.200 -1.277 0.000 0.835 1 S CB 1.645 64.481 63.200 -0.607 0.000 1.192 1 S HN 0.983 nan 8.310 nan 0.000 0.506 2 R N -0.543 119.499 120.500 -0.762 0.000 2.120 2 R HA 0.145 4.482 4.340 -0.005 0.000 0.234 2 R C 0.723 177.096 176.300 0.121 0.000 1.123 2 R CA 1.446 57.373 56.100 -0.289 0.000 0.975 2 R CB -0.462 29.729 30.300 -0.183 0.000 0.866 2 R HN 0.724 nan 8.270 nan 0.000 0.446 3 L N -0.052 121.188 121.223 0.028 0.000 3.014 3 L HA 0.179 4.516 4.340 -0.005 0.000 0.263 3 L C 0.486 177.334 176.870 -0.036 0.000 1.207 3 L CA -0.099 54.801 54.840 0.101 0.000 1.017 3 L CB 1.252 43.335 42.059 0.039 0.000 1.360 3 L HN 0.090 nan 8.230 nan 0.000 0.560 4 S N -1.537 114.124 115.700 -0.064 0.000 2.741 4 S HA 0.101 4.568 4.470 -0.005 0.000 0.247 4 S C 0.064 174.577 174.600 -0.144 0.000 1.050 4 S CA -0.942 57.169 58.200 -0.149 0.000 1.025 4 S CB -0.123 63.012 63.200 -0.107 0.000 0.897 4 S HN 0.363 nan 8.310 nan 0.000 0.508 5 W N 1.083 122.319 121.300 -0.108 0.000 2.093 5 W HA 0.692 5.349 4.660 -0.006 0.000 0.352 5 W C 0.274 176.723 176.519 -0.117 0.000 1.294 5 W CA 0.094 57.376 57.345 -0.105 0.000 1.290 5 W CB -0.245 29.043 29.460 -0.287 0.000 1.149 5 W HN 0.337 nan 8.180 nan 0.000 0.606 6 G N 0.324 109.244 108.800 0.200 0.000 2.529 6 G HA2 0.338 4.294 3.960 -0.005 0.000 0.238 6 G HA3 0.338 4.294 3.960 -0.005 0.000 0.238 6 G C -1.745 173.194 174.900 0.064 0.000 1.207 6 G CA -0.663 44.426 45.100 -0.018 0.000 0.928 6 G HN 0.458 nan 8.290 nan 0.000 0.495 7 Y N 0.675 121.111 120.300 0.226 0.000 2.626 7 Y HA 0.441 4.988 4.550 -0.005 0.000 0.248 7 Y C 1.540 177.486 175.900 0.076 0.000 1.147 7 Y CA -0.469 57.728 58.100 0.162 0.000 1.219 7 Y CB 0.735 39.273 38.460 0.130 0.000 1.279 7 Y HN 0.026 nan 8.280 nan 0.000 0.541 8 R N 0.753 121.344 120.500 0.151 0.000 2.583 8 R HA 0.050 4.386 4.340 -0.005 0.000 0.268 8 R C 1.581 177.944 176.300 0.105 0.000 1.101 8 R CA -0.361 55.817 56.100 0.130 0.000 1.180 8 R CB 0.533 30.922 30.300 0.148 0.000 1.128 8 R HN 0.124 nan 8.270 nan 0.000 0.568 9 E N 1.534 121.843 120.200 0.183 0.000 2.114 9 E HA -0.261 4.085 4.350 -0.005 0.000 0.199 9 E C 1.595 178.348 176.600 0.254 0.000 1.008 9 E CA 1.905 58.426 56.400 0.202 0.000 0.810 9 E CB -0.007 29.810 29.700 0.195 0.000 0.739 9 E HN 0.677 nan 8.360 nan 0.000 0.456 10 H N -0.455 118.670 119.070 0.093 0.000 2.512 10 H HA 0.035 4.588 4.556 -0.005 0.000 0.279 10 H C 0.824 176.083 175.328 -0.115 0.000 0.999 10 H CA 1.235 57.248 56.048 -0.057 0.000 1.283 10 H CB -0.215 29.516 29.762 -0.052 0.000 1.421 10 H HN 0.202 nan 8.280 nan 0.000 0.554 11 N N 0.539 118.990 118.700 -0.415 0.000 2.241 11 N HA 0.155 4.892 4.740 -0.005 0.000 0.238 11 N C 0.763 176.399 175.510 0.209 0.000 1.244 11 N CA 0.130 53.114 53.050 -0.111 0.000 0.880 11 N CB -0.001 38.322 38.487 -0.273 0.000 1.179 11 N HN 0.276 nan 8.380 nan 0.000 0.513 12 G N 1.221 110.115 108.800 0.157 0.000 2.653 12 G HA2 0.243 4.200 3.960 -0.005 0.000 0.265 12 G HA3 0.243 4.200 3.960 -0.005 0.000 0.265 12 G C -1.416 173.126 174.900 -0.597 0.000 1.237 12 G CA -1.073 43.993 45.100 -0.057 0.000 0.946 12 G HN -0.052 nan 8.290 nan 0.000 0.522 13 P HA -0.200 nan 4.420 nan 0.000 0.218 13 P C 1.883 178.641 177.300 -0.903 0.000 1.154 13 P CA 0.901 62.903 63.100 -1.830 0.000 0.872 13 P CB 0.088 31.086 31.700 -1.171 0.000 0.790 14 I N -1.818 118.407 120.570 -0.575 0.000 2.614 14 I HA -0.216 3.951 4.170 -0.005 0.000 0.258 14 I C 1.428 177.324 176.117 -0.368 0.000 1.189 14 I CA 1.440 62.478 61.300 -0.437 0.000 1.462 14 I CB -0.115 37.606 38.000 -0.466 0.000 1.092 14 I HN 0.093 nan 8.210 nan 0.000 0.442 15 H N -1.275 117.749 119.070 -0.077 0.000 2.575 15 H HA -0.008 4.545 4.556 -0.005 0.000 0.267 15 H C 1.480 177.003 175.328 0.324 0.000 0.966 15 H CA 0.181 56.300 56.048 0.119 0.000 1.165 15 H CB -0.060 29.796 29.762 0.156 0.000 1.433 15 H HN 0.436 nan 8.280 nan 0.000 0.544 16 W N 2.757 124.164 121.300 0.179 0.000 2.342 16 W HA -0.167 4.489 4.660 -0.006 0.000 0.297 16 W C 2.327 178.997 176.519 0.253 0.000 1.213 16 W CA 1.095 58.566 57.345 0.211 0.000 1.251 16 W CB -0.380 29.086 29.460 0.010 0.000 1.136 16 W HN 0.327 nan 8.180 nan 0.000 0.526 17 K N 0.566 121.175 120.400 0.348 0.000 2.280 17 K HA -0.180 4.137 4.320 -0.005 0.000 0.202 17 K C 1.416 178.091 176.600 0.125 0.000 1.047 17 K CA 1.775 58.184 56.287 0.204 0.000 0.942 17 K CB -0.692 31.869 32.500 0.102 0.000 0.739 17 K HN 0.134 nan 8.250 nan 0.000 0.457 18 E N -0.155 120.143 120.200 0.163 0.000 2.209 18 E HA -0.129 4.218 4.350 -0.005 0.000 0.196 18 E C 0.695 177.045 176.600 -0.417 0.000 0.993 18 E CA 1.223 57.594 56.400 -0.048 0.000 0.819 18 E CB -0.044 29.741 29.700 0.140 0.000 0.745 18 E HN 0.439 nan 8.360 nan 0.000 0.477 19 F N -2.167 117.749 119.950 -0.058 0.000 2.817 19 F HA 0.243 4.766 4.527 -0.006 0.000 0.333 19 F C -0.110 175.281 175.800 -0.681 0.000 1.085 19 F CA -0.314 57.475 58.000 -0.352 0.000 1.170 19 F CB 0.970 39.702 39.000 -0.447 0.000 1.066 19 F HN -0.178 nan 8.300 nan 0.000 0.564 20 F N 1.844 121.863 119.950 0.115 0.000 2.660 20 F HA 0.382 4.906 4.527 -0.005 0.000 0.352 20 F C -1.798 174.015 175.800 0.022 0.000 1.257 20 F CA -2.592 55.423 58.000 0.026 0.000 1.200 20 F CB 0.577 39.543 39.000 -0.056 0.000 1.473 20 F HN -0.252 nan 8.300 nan 0.000 0.561 21 P HA -0.219 nan 4.420 nan 0.000 0.220 21 P C 1.865 179.210 177.300 0.075 0.000 1.144 21 P CA 1.165 64.300 63.100 0.058 0.000 0.800 21 P CB 0.612 32.316 31.700 0.006 0.000 0.772 22 I N 0.124 120.752 120.570 0.097 0.000 2.916 22 I HA -0.099 4.068 4.170 -0.005 0.000 0.267 22 I C 2.140 178.302 176.117 0.075 0.000 1.263 22 I CA 0.298 61.641 61.300 0.073 0.000 1.471 22 I CB -1.004 37.036 38.000 0.066 0.000 1.089 22 I HN -0.145 nan 8.210 nan 0.000 0.468 23 A N -0.422 122.463 122.820 0.109 0.000 2.024 23 A HA -0.194 4.123 4.320 -0.005 0.000 0.220 23 A C 1.644 179.268 177.584 0.067 0.000 1.164 23 A CA 1.952 54.056 52.037 0.112 0.000 0.643 23 A CB -0.521 18.589 19.000 0.184 0.000 0.806 23 A HN 0.480 nan 8.150 nan 0.000 0.451 24 D N -0.266 120.165 120.400 0.052 0.000 2.491 24 D HA 0.251 4.887 4.640 -0.005 0.000 0.228 24 D C 0.936 177.251 176.300 0.025 0.000 1.183 24 D CA 0.464 54.481 54.000 0.027 0.000 0.827 24 D CB -0.024 40.786 40.800 0.017 0.000 0.989 24 D HN 0.376 nan 8.370 nan 0.000 0.494 25 G N 0.231 109.052 108.800 0.035 0.000 2.611 25 G HA2 -0.000 3.956 3.960 -0.005 0.000 0.273 25 G HA3 -0.000 3.956 3.960 -0.005 0.000 0.273 25 G C 0.612 175.532 174.900 0.033 0.000 1.305 25 G CA -0.248 44.872 45.100 0.034 0.000 1.010 25 G HN -0.070 nan 8.290 nan 0.000 0.509 26 D N -0.842 119.581 120.400 0.037 0.000 2.360 26 D HA 0.054 4.691 4.640 -0.005 0.000 0.210 26 D C 0.962 177.298 176.300 0.061 0.000 1.047 26 D CA 0.611 54.635 54.000 0.040 0.000 0.854 26 D CB 0.637 41.459 40.800 0.035 0.000 0.936 26 D HN 0.390 nan 8.370 nan 0.000 0.514 27 Q N 0.742 120.588 119.800 0.076 0.000 2.333 27 Q HA 0.159 4.496 4.340 -0.005 0.000 0.365 27 Q C -0.317 175.767 176.000 0.140 0.000 0.882 27 Q CA -0.291 55.584 55.803 0.119 0.000 1.124 27 Q CB 1.286 30.093 28.738 0.115 0.000 1.345 27 Q HN 0.047 nan 8.270 nan 0.000 0.409 28 Q N 0.519 120.385 119.800 0.109 0.000 2.260 28 Q HA 0.462 4.799 4.340 -0.005 0.000 0.242 28 Q C -0.249 175.821 176.000 0.117 0.000 0.932 28 Q CA 0.108 55.972 55.803 0.101 0.000 0.891 28 Q CB 1.904 30.675 28.738 0.055 0.000 1.222 28 Q HN 0.139 nan 8.270 nan 0.000 0.453 29 S N 1.754 117.514 115.700 0.099 0.000 2.599 29 S HA 0.657 5.123 4.470 -0.005 0.000 0.294 29 S C -2.374 172.165 174.600 -0.102 0.000 1.094 29 S CA -1.116 57.080 58.200 -0.007 0.000 0.931 29 S CB 2.133 65.333 63.200 -0.000 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.528 nan 4.420 nan 0.000 0.289 30 P C -0.863 176.203 177.300 -0.390 0.000 1.299 30 P CA -0.523 62.187 63.100 -0.649 0.000 0.766 30 P CB 0.386 31.554 31.700 -0.888 0.000 1.226 31 I N -4.887 115.429 120.570 -0.423 0.000 3.174 31 I HA 0.597 4.764 4.170 -0.005 0.000 0.313 31 I C -0.695 175.310 176.117 -0.187 0.000 1.155 31 I CA -1.455 59.679 61.300 -0.276 0.000 0.977 31 I CB 2.404 40.157 38.000 -0.412 0.000 1.248 31 I HN 0.217 nan 8.210 nan 0.000 0.453 32 E N 2.803 122.904 120.200 -0.164 0.000 2.156 32 E HA 0.503 4.849 4.350 -0.005 0.000 0.279 32 E C -1.333 175.162 176.600 -0.175 0.000 0.965 32 E CA -0.699 55.627 56.400 -0.123 0.000 0.789 32 E CB 1.398 31.038 29.700 -0.100 0.000 1.098 32 E HN 0.593 nan 8.360 nan 0.000 0.397 33 I N 5.140 125.586 120.570 -0.207 0.000 2.312 33 I HA 0.154 4.321 4.170 -0.005 0.000 0.291 33 I C 0.029 175.991 176.117 -0.259 0.000 1.031 33 I CA -0.345 60.762 61.300 -0.322 0.000 1.293 33 I CB 0.861 38.498 38.000 -0.604 0.000 1.403 33 I HN 0.372 nan 8.210 nan 0.000 0.484 34 K N 5.105 125.395 120.400 -0.184 0.000 2.299 34 K HA 0.162 4.479 4.320 -0.005 0.000 0.268 34 K C 1.302 177.855 176.600 -0.079 0.000 1.075 34 K CA -0.199 56.023 56.287 -0.109 0.000 0.936 34 K CB 1.050 33.505 32.500 -0.075 0.000 1.228 34 K HN 0.706 nan 8.250 nan 0.000 0.454 35 T N -0.140 114.387 114.554 -0.045 0.000 2.737 35 T HA -0.231 4.116 4.350 -0.005 0.000 0.269 35 T C 1.422 176.158 174.700 0.060 0.000 1.040 35 T CA 1.153 63.287 62.100 0.056 0.000 1.142 35 T CB -0.074 68.893 68.868 0.165 0.000 0.861 35 T HN 0.443 nan 8.240 nan 0.000 0.456 36 K N 0.973 121.394 120.400 0.034 0.000 2.360 36 K HA -0.025 4.291 4.320 -0.005 0.000 0.201 36 K C 2.074 178.688 176.600 0.023 0.000 1.046 36 K CA 1.292 57.598 56.287 0.032 0.000 0.945 36 K CB -0.037 32.475 32.500 0.020 0.000 0.750 36 K HN 0.603 nan 8.250 nan 0.000 0.464 37 E N 0.242 120.448 120.200 0.010 0.000 2.481 37 E HA 0.047 4.394 4.350 -0.005 0.000 0.198 37 E C -0.434 176.176 176.600 0.018 0.000 1.027 37 E CA -0.178 56.225 56.400 0.006 0.000 0.900 37 E CB 0.854 30.545 29.700 -0.014 0.000 0.993 37 E HN -0.073 nan 8.360 nan 0.000 0.482 38 V N 2.572 122.507 119.914 0.036 0.000 2.583 38 V HA 0.081 4.198 4.120 -0.005 0.000 0.287 38 V C 0.258 176.397 176.094 0.074 0.000 1.051 38 V CA -0.124 62.219 62.300 0.071 0.000 1.010 38 V CB 1.057 32.966 31.823 0.142 0.000 0.988 38 V HN 0.027 nan 8.190 nan 0.000 0.478 39 K N 4.106 124.548 120.400 0.070 0.000 2.235 39 K HA 0.308 4.624 4.320 -0.005 0.000 0.266 39 K C -0.690 175.941 176.600 0.052 0.000 0.980 39 K CA -0.586 55.734 56.287 0.055 0.000 0.849 39 K CB 1.664 34.181 32.500 0.029 0.000 1.098 39 K HN 0.707 nan 8.250 nan 0.000 0.445 40 Y N 2.116 122.371 120.300 -0.076 0.000 2.442 40 Y HA 0.037 4.583 4.550 -0.005 0.000 0.330 40 Y C -0.160 175.681 175.900 -0.098 0.000 1.129 40 Y CA 0.098 58.121 58.100 -0.129 0.000 1.365 40 Y CB 0.748 39.121 38.460 -0.144 0.000 1.233 40 Y HN 0.467 nan 8.280 nan 0.000 0.529 41 D N 4.265 124.232 120.400 -0.722 0.000 2.454 41 D HA 0.088 4.725 4.640 -0.005 0.000 0.247 41 D C 0.616 176.389 176.300 -0.878 0.000 1.129 41 D CA -0.097 53.519 54.000 -0.641 0.000 0.877 41 D CB 1.193 41.836 40.800 -0.262 0.000 1.082 41 D HN 0.693 nan 8.370 nan 0.000 0.537 42 S N 1.523 116.608 115.700 -1.023 0.000 2.465 42 S HA -0.140 4.327 4.470 -0.005 0.000 0.241 42 S C 1.500 175.965 174.600 -0.225 0.000 1.000 42 S CA 0.759 58.611 58.200 -0.581 0.000 0.964 42 S CB -0.015 63.017 63.200 -0.280 0.000 0.763 42 S HN 0.247 nan 8.310 nan 0.000 0.512 43 S N 0.959 116.538 115.700 -0.201 0.000 2.527 43 S HA 0.317 4.784 4.470 -0.005 0.000 0.222 43 S C 0.541 175.114 174.600 -0.046 0.000 0.985 43 S CA -0.127 58.018 58.200 -0.091 0.000 0.921 43 S CB -0.345 62.810 63.200 -0.075 0.000 0.772 43 S HN 0.480 nan 8.310 nan 0.000 0.529 44 L N 3.450 124.637 121.223 -0.060 0.000 2.565 44 L HA 0.142 4.479 4.340 -0.005 0.000 0.275 44 L C 0.633 177.552 176.870 0.082 0.000 1.137 44 L CA -0.044 54.817 54.840 0.035 0.000 0.915 44 L CB 0.172 42.254 42.059 0.038 0.000 1.232 44 L HN 0.111 nan 8.230 nan 0.000 0.473 45 R N 4.090 124.650 120.500 0.100 0.000 2.615 45 R HA 0.280 4.616 4.340 -0.005 0.000 0.270 45 R C -2.168 174.239 176.300 0.179 0.000 1.081 45 R CA -1.615 54.548 56.100 0.106 0.000 1.154 45 R CB 0.022 30.363 30.300 0.067 0.000 1.063 45 R HN 0.329 nan 8.270 nan 0.000 0.519 46 P HA -0.003 nan 4.420 nan 0.000 0.270 46 P C -0.546 176.873 177.300 0.198 0.000 1.223 46 P CA 0.033 63.266 63.100 0.222 0.000 0.785 46 P CB 0.470 32.262 31.700 0.153 0.000 0.923 47 L N 0.703 122.072 121.223 0.243 0.000 2.417 47 L HA 0.291 4.628 4.340 -0.005 0.000 0.268 47 L C 0.835 177.781 176.870 0.127 0.000 1.158 47 L CA 0.100 54.981 54.840 0.069 0.000 0.819 47 L CB 0.563 42.572 42.059 -0.084 0.000 1.112 47 L HN 0.333 nan 8.230 nan 0.000 0.458 48 S N 3.745 119.439 115.700 -0.011 0.000 2.594 48 S HA 0.610 5.077 4.470 -0.005 0.000 0.322 48 S C -0.669 173.851 174.600 -0.133 0.000 1.085 48 S CA -0.593 57.614 58.200 0.011 0.000 1.116 48 S CB 0.122 63.316 63.200 -0.011 0.000 0.979 48 S HN 0.421 nan 8.310 nan 0.000 0.465 49 I N 5.064 125.536 120.570 -0.164 0.000 2.382 49 I HA 0.452 4.618 4.170 -0.005 0.000 0.286 49 I C -0.420 175.475 176.117 -0.370 0.000 1.002 49 I CA -0.569 60.443 61.300 -0.481 0.000 1.135 49 I CB 1.803 39.249 38.000 -0.925 0.000 1.288 49 I HN 0.423 nan 8.210 nan 0.000 0.448 50 K N 7.260 127.440 120.400 -0.367 0.000 2.559 50 K HA 0.513 4.830 4.320 -0.005 0.000 0.249 50 K C -1.538 175.037 176.600 -0.042 0.000 0.958 50 K CA -0.576 55.615 56.287 -0.161 0.000 0.901 50 K CB 1.767 34.239 32.500 -0.047 0.000 1.124 50 K HN 0.487 nan 8.250 nan 0.000 0.437 51 Y N 0.841 121.132 120.300 -0.014 0.000 2.409 51 Y HA 0.198 4.745 4.550 -0.005 0.000 0.343 51 Y C -0.081 175.822 175.900 0.005 0.000 0.973 51 Y CA -1.277 56.806 58.100 -0.029 0.000 1.064 51 Y CB 2.056 40.477 38.460 -0.065 0.000 1.207 51 Y HN 0.472 nan 8.280 nan 0.000 0.452 52 D N 4.516 125.031 120.400 0.192 0.000 2.280 52 D HA 0.244 4.881 4.640 -0.005 0.000 0.236 52 D C -2.112 174.274 176.300 0.144 0.000 1.082 52 D CA -2.466 51.615 54.000 0.134 0.000 0.834 52 D CB 2.170 43.037 40.800 0.112 0.000 1.100 52 D HN 0.229 nan 8.370 nan 0.000 0.486 53 P HA -0.107 nan 4.420 nan 0.000 0.221 53 P C 1.050 178.424 177.300 0.123 0.000 1.145 53 P CA 0.929 64.093 63.100 0.107 0.000 0.795 53 P CB 0.239 31.971 31.700 0.053 0.000 0.775 54 S N -2.799 112.964 115.700 0.106 0.000 2.558 54 S HA 0.068 4.535 4.470 -0.005 0.000 0.217 54 S C 1.806 176.480 174.600 0.123 0.000 0.975 54 S CA 0.363 58.616 58.200 0.088 0.000 0.912 54 S CB -0.904 62.334 63.200 0.062 0.000 0.776 54 S HN -0.040 nan 8.310 nan 0.000 0.526 55 S N 2.081 117.898 115.700 0.194 0.000 2.402 55 S HA 0.272 4.739 4.470 -0.005 0.000 0.229 55 S C 1.220 175.994 174.600 0.289 0.000 1.021 55 S CA 0.626 58.984 58.200 0.262 0.000 0.974 55 S CB -0.575 62.817 63.200 0.319 0.000 0.800 55 S HN 0.853 nan 8.310 nan 0.000 0.484 56 A N 1.438 124.411 122.820 0.254 0.000 2.511 56 A HA 0.221 4.538 4.320 -0.005 0.000 0.242 56 A C 0.942 178.487 177.584 -0.065 0.000 1.069 56 A CA 0.158 52.117 52.037 -0.129 0.000 0.763 56 A CB 0.291 19.265 19.000 -0.043 0.000 1.001 56 A HN 0.453 nan 8.150 nan 0.000 0.498 57 K N 1.409 121.739 120.400 -0.116 0.000 2.362 57 K HA 0.343 4.659 4.320 -0.005 0.000 0.203 57 K C 0.310 176.900 176.600 -0.016 0.000 1.198 57 K CA 0.807 57.072 56.287 -0.038 0.000 0.908 57 K CB 0.345 32.832 32.500 -0.021 0.000 1.236 57 K HN 0.858 nan 8.250 nan 0.000 0.487 58 I N -1.900 118.641 120.570 -0.049 0.000 3.102 58 I HA 0.532 4.699 4.170 -0.005 0.000 0.310 58 I C -1.562 174.482 176.117 -0.122 0.000 1.246 58 I CA -1.284 59.999 61.300 -0.029 0.000 0.979 58 I CB 2.511 40.485 38.000 -0.043 0.000 1.267 58 I HN -0.102 nan 8.210 nan 0.000 0.451 59 I N 2.883 123.350 120.570 -0.172 0.000 2.545 59 I HA 0.709 4.875 4.170 -0.005 0.000 0.292 59 I C -0.608 175.406 176.117 -0.173 0.000 1.040 59 I CA -0.059 61.048 61.300 -0.320 0.000 1.068 59 I CB 1.927 39.463 38.000 -0.773 0.000 1.251 59 I HN 0.995 nan 8.210 nan 0.000 0.424 60 S N 4.921 120.557 115.700 -0.106 0.000 2.651 60 S HA 0.501 4.968 4.470 -0.005 0.000 0.279 60 S C -1.204 173.381 174.600 -0.025 0.000 1.148 60 S CA -0.905 57.256 58.200 -0.066 0.000 0.837 60 S CB 1.710 64.871 63.200 -0.065 0.000 1.138 60 S HN 0.626 nan 8.310 nan 0.000 0.478 61 N N 0.880 119.561 118.700 -0.030 0.000 2.457 61 N HA 0.286 5.022 4.740 -0.005 0.000 0.250 61 N C 0.842 176.301 175.510 -0.085 0.000 0.982 61 N CA -0.145 52.894 53.050 -0.018 0.000 0.941 61 N CB 1.529 40.016 38.487 -0.000 0.000 1.120 61 N HN 0.730 nan 8.380 nan 0.000 0.505 62 S N 2.031 117.622 115.700 -0.183 0.000 2.527 62 S HA 0.168 4.635 4.470 -0.005 0.000 0.222 62 S C 1.350 175.813 174.600 -0.228 0.000 0.985 62 S CA 0.614 58.644 58.200 -0.284 0.000 0.921 62 S CB -0.090 62.727 63.200 -0.638 0.000 0.772 62 S HN 0.834 nan 8.310 nan 0.000 0.529 63 G N 2.018 110.723 108.800 -0.158 0.000 2.254 63 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.225 63 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.225 63 G C 0.684 175.593 174.900 0.015 0.000 1.003 63 G CA 0.298 45.363 45.100 -0.058 0.000 0.622 63 G HN 0.816 nan 8.290 nan 0.000 0.507 64 H N -0.782 118.260 119.070 -0.047 0.000 3.058 64 H HA 0.641 5.194 4.556 -0.005 0.000 0.266 64 H C 0.649 175.939 175.328 -0.065 0.000 1.135 64 H CA 0.982 57.053 56.048 0.038 0.000 1.174 64 H CB 0.568 30.431 29.762 0.168 0.000 1.581 64 H HN 0.878 nan 8.280 nan 0.000 0.553 65 S N 0.085 115.661 115.700 -0.206 0.000 2.653 65 S HA 0.338 4.805 4.470 -0.005 0.000 0.264 65 S C -1.717 172.851 174.600 -0.054 0.000 1.070 65 S CA -0.730 57.377 58.200 -0.154 0.000 0.885 65 S CB -0.188 62.763 63.200 -0.415 0.000 1.157 65 S HN 0.252 nan 8.310 nan 0.000 0.479 66 F N 1.683 121.694 119.950 0.102 0.000 2.403 66 F HA 0.791 5.315 4.527 -0.006 0.000 0.326 66 F C -0.096 175.679 175.800 -0.042 0.000 1.081 66 F CA -0.672 57.337 58.000 0.015 0.000 1.041 66 F CB 0.514 39.550 39.000 0.060 0.000 1.234 66 F HN 0.562 nan 8.300 nan 0.000 0.503 67 N N 1.177 119.948 118.700 0.117 0.000 2.461 67 N HA 0.483 5.220 4.740 -0.005 0.000 0.284 67 N C -1.872 173.660 175.510 0.037 0.000 1.049 67 N CA -0.780 52.283 53.050 0.021 0.000 0.889 67 N CB 2.357 40.803 38.487 -0.067 0.000 1.365 67 N HN 0.443 nan 8.380 nan 0.000 0.499 68 V N 2.564 122.509 119.914 0.050 0.000 2.364 68 V HA 0.219 4.335 4.120 -0.005 0.000 0.272 68 V C -0.352 175.607 176.094 -0.226 0.000 1.036 68 V CA -0.482 61.702 62.300 -0.194 0.000 0.880 68 V CB 0.965 32.625 31.823 -0.271 0.000 0.991 68 V HN 0.603 nan 8.190 nan 0.000 0.460 69 D N 4.343 124.583 120.400 -0.266 0.000 2.177 69 D HA 0.508 5.144 4.640 -0.005 0.000 0.247 69 D C -0.536 175.579 176.300 -0.308 0.000 1.063 69 D CA 0.055 53.958 54.000 -0.161 0.000 0.867 69 D CB 1.771 42.520 40.800 -0.086 0.000 1.168 69 D HN 0.248 nan 8.370 nan 0.000 0.445 70 F N 0.322 120.281 119.950 0.016 0.000 2.507 70 F HA 0.148 4.672 4.527 -0.006 0.000 0.327 70 F C 0.897 176.722 175.800 0.041 0.000 1.068 70 F CA -1.131 56.891 58.000 0.036 0.000 0.965 70 F CB 0.944 39.951 39.000 0.011 0.000 1.192 70 F HN 0.052 nan 8.300 nan 0.000 0.476 71 D N 1.960 122.498 120.400 0.229 0.000 2.346 71 D HA 0.038 4.675 4.640 -0.005 0.000 0.260 71 D C -0.192 176.218 176.300 0.184 0.000 1.252 71 D CA -0.053 54.044 54.000 0.161 0.000 0.895 71 D CB 0.275 41.150 40.800 0.124 0.000 1.097 71 D HN 0.525 nan 8.370 nan 0.000 0.489 72 D N 1.413 121.933 120.400 0.201 0.000 2.755 72 D HA -0.019 4.618 4.640 -0.005 0.000 0.257 72 D C 0.854 177.301 176.300 0.245 0.000 1.291 72 D CA -0.307 53.840 54.000 0.244 0.000 0.836 72 D CB -0.288 40.765 40.800 0.422 0.000 1.059 72 D HN 0.267 nan 8.370 nan 0.000 0.486 73 T N -3.416 111.238 114.554 0.167 0.000 3.069 73 T HA 0.212 4.559 4.350 -0.005 0.000 0.252 73 T C 0.460 175.221 174.700 0.101 0.000 1.053 73 T CA -0.199 61.987 62.100 0.144 0.000 0.964 73 T CB 0.453 69.387 68.868 0.110 0.000 1.005 73 T HN 0.183 nan 8.240 nan 0.000 0.532 74 E N 0.177 120.427 120.200 0.084 0.000 2.416 74 E HA 0.427 4.773 4.350 -0.005 0.000 0.273 74 E C -0.861 175.755 176.600 0.026 0.000 0.935 74 E CA -0.815 55.615 56.400 0.050 0.000 0.784 74 E CB 1.177 30.909 29.700 0.053 0.000 1.301 74 E HN -0.124 nan 8.360 nan 0.000 0.454 75 N N 1.944 120.646 118.700 0.004 0.000 2.575 75 N HA 0.127 4.864 4.740 -0.005 0.000 0.275 75 N C -0.049 175.467 175.510 0.011 0.000 1.202 75 N CA 0.097 53.137 53.050 -0.016 0.000 0.945 75 N CB 0.365 38.828 38.487 -0.040 0.000 1.247 75 N HN 0.380 nan 8.380 nan 0.000 0.510 76 K N -0.192 120.230 120.400 0.036 0.000 2.007 76 K HA 0.084 4.401 4.320 -0.005 0.000 0.206 76 K C 0.285 176.929 176.600 0.075 0.000 1.047 76 K CA 0.757 57.075 56.287 0.053 0.000 0.937 76 K CB 0.144 32.685 32.500 0.068 0.000 0.718 76 K HN -0.059 nan 8.250 nan 0.000 0.438 77 S N 1.730 117.484 115.700 0.091 0.000 2.423 77 S HA 0.310 4.777 4.470 -0.005 0.000 0.317 77 S C -0.411 174.284 174.600 0.159 0.000 1.065 77 S CA -0.826 57.472 58.200 0.163 0.000 1.111 77 S CB 1.116 64.364 63.200 0.081 0.000 0.968 77 S HN 0.160 nan 8.310 nan 0.000 0.474 78 V N 1.593 121.607 119.914 0.166 0.000 3.049 78 V HA 0.797 4.913 4.120 -0.005 0.000 0.309 78 V C -1.168 174.950 176.094 0.040 0.000 1.148 78 V CA -1.229 61.137 62.300 0.110 0.000 0.990 78 V CB 1.827 33.659 31.823 0.014 0.000 1.039 78 V HN 0.553 nan 8.190 nan 0.000 0.430 79 L N 3.106 124.320 121.223 -0.015 0.000 2.333 79 L HA 0.854 5.190 4.340 -0.005 0.000 0.280 79 L C -0.130 176.645 176.870 -0.159 0.000 1.004 79 L CA -0.028 54.676 54.840 -0.226 0.000 0.820 79 L CB 1.355 43.052 42.059 -0.604 0.000 1.247 79 L HN 0.921 nan 8.230 nan 0.000 0.416 80 R N 2.872 123.276 120.500 -0.160 0.000 2.869 80 R HA 0.869 5.206 4.340 -0.005 0.000 0.263 80 R C -0.219 176.012 176.300 -0.115 0.000 1.066 80 R CA -0.694 55.349 56.100 -0.095 0.000 0.960 80 R CB 1.590 31.861 30.300 -0.048 0.000 1.221 80 R HN 0.962 nan 8.270 nan 0.000 0.474 81 G N -0.174 108.584 108.800 -0.070 0.000 2.642 81 G HA2 0.106 4.063 3.960 -0.005 0.000 0.231 81 G HA3 0.106 4.063 3.960 -0.005 0.000 0.231 81 G C 0.439 175.292 174.900 -0.079 0.000 1.338 81 G CA -0.096 44.976 45.100 -0.047 0.000 0.883 81 G HN 1.267 nan 8.290 nan 0.000 0.570 82 G N -0.712 108.083 108.800 -0.008 0.000 2.596 82 G HA2 -0.043 3.914 3.960 -0.005 0.000 0.295 82 G HA3 -0.043 3.914 3.960 -0.005 0.000 0.295 82 G C -0.316 174.598 174.900 0.023 0.000 1.240 82 G CA 1.646 46.762 45.100 0.026 0.000 0.985 82 G HN 1.603 nan 8.290 nan 0.000 0.555 83 P HA 0.225 nan 4.420 nan 0.000 0.249 83 P C 0.700 177.964 177.300 -0.060 0.000 1.229 83 P CA 0.294 63.389 63.100 -0.008 0.000 0.788 83 P CB -0.003 31.704 31.700 0.012 0.000 1.072 84 L N 0.024 121.175 121.223 -0.120 0.000 2.371 84 L HA 0.297 4.634 4.340 -0.005 0.000 0.272 84 L C 0.500 177.378 176.870 0.014 0.000 1.124 84 L CA -0.105 54.669 54.840 -0.109 0.000 0.816 84 L CB 0.551 42.444 42.059 -0.278 0.000 1.129 84 L HN -0.252 nan 8.230 nan 0.000 0.448 85 T N 2.167 116.782 114.554 0.101 0.000 2.756 85 T HA 0.603 4.949 4.350 -0.005 0.000 0.290 85 T C 0.367 175.141 174.700 0.123 0.000 0.985 85 T CA 0.242 62.391 62.100 0.082 0.000 0.955 85 T CB 1.322 70.225 68.868 0.058 0.000 0.930 85 T HN 1.016 nan 8.240 nan 0.000 0.451 86 G N 3.227 112.063 108.800 0.060 0.000 2.660 86 G HA2 -0.111 3.845 3.960 -0.005 0.000 0.215 86 G HA3 -0.111 3.845 3.960 -0.005 0.000 0.215 86 G C -0.499 174.438 174.900 0.062 0.000 1.345 86 G CA -0.859 44.249 45.100 0.014 0.000 0.877 86 G HN 0.779 nan 8.290 nan 0.000 0.549 87 S N -0.281 115.397 115.700 -0.038 0.000 2.475 87 S HA 0.689 5.156 4.470 -0.005 0.000 0.298 87 S C -0.992 173.544 174.600 -0.107 0.000 1.119 87 S CA -0.283 57.907 58.200 -0.015 0.000 1.085 87 S CB 1.342 64.497 63.200 -0.076 0.000 1.028 87 S HN 0.540 nan 8.310 nan 0.000 0.489 88 Y N 1.348 121.552 120.300 -0.160 0.000 2.328 88 Y HA 0.427 4.973 4.550 -0.006 0.000 0.336 88 Y C 0.541 176.362 175.900 -0.132 0.000 0.960 88 Y CA -0.846 57.158 58.100 -0.159 0.000 1.134 88 Y CB 1.158 39.549 38.460 -0.115 0.000 1.166 88 Y HN 0.488 nan 8.280 nan 0.000 0.464 89 R N 3.253 123.620 120.500 -0.221 0.000 2.340 89 R HA 0.299 4.636 4.340 -0.005 0.000 0.300 89 R C -0.819 175.470 176.300 -0.017 0.000 1.069 89 R CA -0.852 55.121 56.100 -0.212 0.000 0.984 89 R CB 0.574 30.539 30.300 -0.558 0.000 1.003 89 R HN 0.689 nan 8.270 nan 0.000 0.459 90 L N 4.131 125.364 121.223 0.015 0.000 2.499 90 L HA 0.081 4.418 4.340 -0.005 0.000 0.273 90 L C 0.826 177.637 176.870 -0.097 0.000 1.195 90 L CA 0.829 55.521 54.840 -0.247 0.000 0.882 90 L CB 0.825 42.585 42.059 -0.499 0.000 1.133 90 L HN 0.777 nan 8.230 nan 0.000 0.483 91 R N 2.709 123.161 120.500 -0.079 0.000 2.302 91 R HA 0.341 4.678 4.340 -0.005 0.000 0.187 91 R C -0.195 176.212 176.300 0.179 0.000 0.904 91 R CA 0.404 56.570 56.100 0.110 0.000 1.105 91 R CB 0.185 30.554 30.300 0.115 0.000 1.239 91 R HN 0.776 nan 8.270 nan 0.000 0.620 92 Q N -0.164 119.707 119.800 0.118 0.000 2.522 92 Q HA 0.465 4.802 4.340 -0.005 0.000 0.285 92 Q C -1.880 174.256 176.000 0.227 0.000 0.982 92 Q CA -0.964 54.997 55.803 0.262 0.000 0.805 92 Q CB 2.496 31.298 28.738 0.106 0.000 1.457 92 Q HN 0.025 nan 8.270 nan 0.000 0.394 93 V N 3.703 123.815 119.914 0.330 0.000 2.709 93 V HA 0.613 4.729 4.120 -0.005 0.000 0.308 93 V C -0.734 175.413 176.094 0.088 0.000 1.062 93 V CA -0.529 61.897 62.300 0.210 0.000 0.901 93 V CB 1.833 33.897 31.823 0.402 0.000 1.003 93 V HN 0.894 nan 8.190 nan 0.000 0.425 94 H N 3.275 122.268 119.070 -0.128 0.000 2.942 94 H HA 0.838 5.391 4.556 -0.005 0.000 0.316 94 H C -2.052 172.932 175.328 -0.573 0.000 1.323 94 H CA -1.051 54.627 56.048 -0.618 0.000 1.144 94 H CB 2.491 31.966 29.762 -0.478 0.000 1.866 94 H HN 0.539 nan 8.280 nan 0.000 0.545 95 L N 0.918 121.724 121.223 -0.696 0.000 2.388 95 L HA 0.435 4.772 4.340 -0.005 0.000 0.264 95 L C -1.254 175.358 176.870 -0.430 0.000 0.998 95 L CA -0.389 54.226 54.840 -0.375 0.000 0.817 95 L CB 2.119 44.099 42.059 -0.132 0.000 1.338 95 L HN 0.697 nan 8.230 nan 0.000 0.414 96 H N 2.406 121.403 119.070 -0.121 0.000 2.538 96 H HA 0.546 5.098 4.556 -0.006 0.000 0.353 96 H C -1.507 173.830 175.328 0.015 0.000 1.109 96 H CA -0.163 55.751 56.048 -0.223 0.000 1.192 96 H CB 1.560 31.237 29.762 -0.142 0.000 1.555 96 H HN 0.761 nan 8.280 nan 0.000 0.518 97 W N 1.265 122.623 121.300 0.097 0.000 3.003 97 W HA 0.690 5.347 4.660 -0.006 0.000 0.362 97 W C -0.797 175.796 176.519 0.124 0.000 1.213 97 W CA -1.330 56.050 57.345 0.059 0.000 1.157 97 W CB 0.440 29.928 29.460 0.047 0.000 1.493 97 W HN 0.701 nan 8.180 nan 0.000 0.589 98 G N -0.389 108.642 108.800 0.385 0.000 2.735 98 G HA2 0.427 4.383 3.960 -0.005 0.000 0.301 98 G HA3 0.427 4.383 3.960 -0.005 0.000 0.301 98 G C 0.221 175.372 174.900 0.418 0.000 1.279 98 G CA -0.410 44.903 45.100 0.355 0.000 1.019 98 G HN 0.979 nan 8.290 nan 0.000 0.497 99 S N -1.553 114.340 115.700 0.322 0.000 2.515 99 S HA 0.426 4.893 4.470 -0.005 0.000 0.231 99 S C 0.927 175.636 174.600 0.181 0.000 0.987 99 S CA 0.825 59.176 58.200 0.252 0.000 0.936 99 S CB -0.080 63.236 63.200 0.195 0.000 0.766 99 S HN 1.329 nan 8.310 nan 0.000 0.528 100 A N 0.607 123.529 122.820 0.170 0.000 2.469 100 A HA 0.642 4.959 4.320 -0.005 0.000 0.299 100 A C -0.051 177.596 177.584 0.104 0.000 1.098 100 A CA -0.572 51.535 52.037 0.117 0.000 0.737 100 A CB 0.693 19.754 19.000 0.102 0.000 1.312 100 A HN 0.014 nan 8.150 nan 0.000 0.414 101 D N 0.867 121.309 120.400 0.071 0.000 2.265 101 D HA -0.082 4.555 4.640 -0.005 0.000 0.208 101 D C 0.291 176.600 176.300 0.015 0.000 0.977 101 D CA 1.637 55.669 54.000 0.053 0.000 0.871 101 D CB 0.076 40.898 40.800 0.037 0.000 0.925 101 D HN 0.726 nan 8.370 nan 0.000 0.485 102 D N -0.685 119.710 120.400 -0.008 0.000 2.229 102 D HA 0.019 4.656 4.640 -0.005 0.000 0.249 102 D C 0.004 176.265 176.300 -0.066 0.000 1.027 102 D CA -0.432 53.490 54.000 -0.128 0.000 0.923 102 D CB 0.731 41.430 40.800 -0.168 0.000 1.174 102 D HN 0.121 nan 8.370 nan 0.000 0.443 103 H N 0.355 119.392 119.070 -0.054 0.000 2.672 103 H HA -0.117 4.436 4.556 -0.005 0.000 0.325 103 H C 0.977 176.183 175.328 -0.203 0.000 1.158 103 H CA 0.974 56.969 56.048 -0.087 0.000 1.134 103 H CB -1.495 28.248 29.762 -0.032 0.000 1.553 103 H HN 0.772 nan 8.280 nan 0.000 0.419 104 G N -0.257 108.468 108.800 -0.125 0.000 2.944 104 G HA2 0.100 4.056 3.960 -0.005 0.000 0.223 104 G HA3 0.100 4.056 3.960 -0.005 0.000 0.223 104 G C 0.744 175.501 174.900 -0.239 0.000 1.071 104 G CA 0.517 45.461 45.100 -0.260 0.000 0.806 104 G HN 0.537 nan 8.290 nan 0.000 0.538 105 S N -0.252 115.428 115.700 -0.034 0.000 2.624 105 S HA 0.368 4.835 4.470 -0.005 0.000 0.263 105 S C 0.701 175.360 174.600 0.099 0.000 1.287 105 S CA -0.236 58.058 58.200 0.157 0.000 0.990 105 S CB 1.967 65.411 63.200 0.406 0.000 0.950 105 S HN 0.234 nan 8.310 nan 0.000 0.561 106 E N 0.269 120.570 120.200 0.168 0.000 2.079 106 E HA 0.042 4.389 4.350 -0.005 0.000 0.191 106 E C -0.107 176.492 176.600 -0.002 0.000 0.961 106 E CA 0.457 56.883 56.400 0.042 0.000 0.823 106 E CB -0.196 29.449 29.700 -0.092 0.000 0.789 106 E HN 0.744 nan 8.360 nan 0.000 0.459 107 H N -0.094 119.101 119.070 0.210 0.000 2.629 107 H HA 0.269 4.822 4.556 -0.005 0.000 0.357 107 H C -0.162 175.333 175.328 0.279 0.000 1.121 107 H CA 0.407 56.582 56.048 0.212 0.000 1.406 107 H CB 0.829 30.751 29.762 0.268 0.000 1.456 107 H HN -0.006 nan 8.280 nan 0.000 0.579 108 I N 1.921 122.617 120.570 0.211 0.000 2.608 108 I HA 0.291 4.458 4.170 -0.005 0.000 0.295 108 I C -0.896 175.225 176.117 0.006 0.000 1.049 108 I CA -1.001 60.344 61.300 0.075 0.000 1.063 108 I CB 2.275 40.281 38.000 0.009 0.000 1.248 108 I HN 0.220 nan 8.210 nan 0.000 0.424 109 V N 3.699 123.585 119.914 -0.047 0.000 2.376 109 V HA 0.278 4.395 4.120 -0.005 0.000 0.287 109 V C -0.606 175.444 176.094 -0.074 0.000 1.015 109 V CA -0.560 61.679 62.300 -0.101 0.000 0.834 109 V CB 1.138 32.934 31.823 -0.046 0.000 1.001 109 V HN 0.840 nan 8.190 nan 0.000 0.428 110 D N 4.455 124.806 120.400 -0.080 0.000 2.689 110 D HA -0.196 4.441 4.640 -0.005 0.000 0.237 110 D C 1.402 177.674 176.300 -0.046 0.000 1.148 110 D CA 1.858 55.829 54.000 -0.048 0.000 0.656 110 D CB -1.056 39.737 40.800 -0.013 0.000 1.050 110 D HN 1.388 nan 8.370 nan 0.000 0.426 111 G N -2.365 106.404 108.800 -0.052 0.000 2.234 111 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.260 111 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.260 111 G C 0.469 175.342 174.900 -0.045 0.000 0.987 111 G CA 0.282 45.359 45.100 -0.038 0.000 0.625 111 G HN 0.653 nan 8.290 nan 0.000 0.532 112 V N 1.812 121.662 119.914 -0.107 0.000 2.461 112 V HA 0.596 4.713 4.120 -0.005 0.000 0.275 112 V C 0.621 176.523 176.094 -0.321 0.000 1.047 112 V CA 0.233 62.394 62.300 -0.233 0.000 0.955 112 V CB 1.508 33.139 31.823 -0.319 0.000 0.988 112 V HN 0.351 nan 8.190 nan 0.000 0.471 113 S N 3.428 118.923 115.700 -0.342 0.000 2.638 113 S HA 0.765 5.231 4.470 -0.005 0.000 0.298 113 S C -0.973 173.297 174.600 -0.551 0.000 1.111 113 S CA -0.386 57.650 58.200 -0.274 0.000 1.027 113 S CB 1.279 64.493 63.200 0.024 0.000 1.064 113 S HN 0.525 nan 8.310 nan 0.000 0.525 114 Y N -0.036 120.148 120.300 -0.194 0.000 2.618 114 Y HA 0.567 5.113 4.550 -0.005 0.000 0.326 114 Y C 1.368 177.242 175.900 -0.043 0.000 1.168 114 Y CA -0.780 57.242 58.100 -0.129 0.000 1.269 114 Y CB 0.456 38.852 38.460 -0.106 0.000 1.388 114 Y HN 0.717 nan 8.280 nan 0.000 0.528 115 A N 0.414 123.337 122.820 0.173 0.000 1.969 115 A HA 0.384 4.700 4.320 -0.005 0.000 0.218 115 A C 0.803 178.489 177.584 0.170 0.000 1.169 115 A CA 1.704 53.816 52.037 0.126 0.000 0.635 115 A CB -0.570 18.505 19.000 0.123 0.000 0.810 115 A HN 0.769 nan 8.150 nan 0.000 0.445 116 A N -1.819 121.138 122.820 0.228 0.000 2.536 116 A HA 0.678 4.995 4.320 -0.005 0.000 0.293 116 A C -1.060 176.683 177.584 0.266 0.000 1.119 116 A CA -0.196 51.981 52.037 0.233 0.000 0.654 116 A CB 0.763 19.891 19.000 0.213 0.000 1.291 116 A HN 0.217 nan 8.150 nan 0.000 0.439 117 E N -0.067 120.254 120.200 0.202 0.000 2.291 117 E HA 0.503 4.849 4.350 -0.005 0.000 0.276 117 E C -2.119 174.476 176.600 -0.008 0.000 0.896 117 E CA -0.555 55.935 56.400 0.150 0.000 0.774 117 E CB 1.701 31.516 29.700 0.193 0.000 1.227 117 E HN 0.649 nan 8.360 nan 0.000 0.413 118 L N 4.358 125.591 121.223 0.016 0.000 2.312 118 L HA 0.414 4.751 4.340 -0.005 0.000 0.281 118 L C -1.149 175.758 176.870 0.061 0.000 1.070 118 L CA -0.043 54.789 54.840 -0.013 0.000 0.805 118 L CB 0.935 43.043 42.059 0.081 0.000 1.174 118 L HN 0.623 nan 8.230 nan 0.000 0.434 119 H N 3.601 122.594 119.070 -0.127 0.000 2.539 119 H HA 0.523 5.076 4.556 -0.006 0.000 0.332 119 H C -1.100 174.106 175.328 -0.203 0.000 1.031 119 H CA -1.126 54.843 56.048 -0.131 0.000 1.206 119 H CB 1.731 31.382 29.762 -0.186 0.000 1.446 119 H HN 0.344 nan 8.280 nan 0.000 0.496 120 V N 5.256 125.194 119.914 0.041 0.000 2.313 120 V HA 0.131 4.248 4.120 -0.005 0.000 0.278 120 V C -0.030 176.006 176.094 -0.097 0.000 1.017 120 V CA -0.734 61.535 62.300 -0.052 0.000 0.823 120 V CB 1.118 32.946 31.823 0.008 0.000 1.010 120 V HN 0.461 nan 8.190 nan 0.000 0.443 121 V N 5.445 125.276 119.914 -0.139 0.000 2.432 121 V HA 0.473 4.589 4.120 -0.005 0.000 0.275 121 V C -0.257 175.751 176.094 -0.145 0.000 1.043 121 V CA -0.366 61.911 62.300 -0.038 0.000 0.925 121 V CB 0.860 32.746 31.823 0.106 0.000 0.985 121 V HN 0.942 nan 8.190 nan 0.000 0.466 122 H N 3.290 122.438 119.070 0.129 0.000 2.797 122 H HA 0.703 5.256 4.556 -0.006 0.000 0.372 122 H C -0.711 174.884 175.328 0.445 0.000 1.168 122 H CA -0.729 55.451 56.048 0.221 0.000 1.163 122 H CB 1.680 31.514 29.762 0.121 0.000 1.778 122 H HN 0.780 nan 8.280 nan 0.000 0.551 123 W N 0.545 122.080 121.300 0.391 0.000 2.950 123 W HA 0.398 5.055 4.660 -0.005 0.000 0.340 123 W C -0.828 175.711 176.519 0.034 0.000 1.139 123 W CA -0.940 56.584 57.345 0.298 0.000 1.188 123 W CB 1.067 30.726 29.460 0.331 0.000 1.426 123 W HN 0.464 nan 8.180 nan 0.000 0.531 124 N N 2.124 120.787 118.700 -0.062 0.000 2.498 124 N HA -0.019 4.718 4.740 -0.005 0.000 0.277 124 N C 1.105 176.448 175.510 -0.279 0.000 1.208 124 N CA 0.517 53.195 53.050 -0.621 0.000 1.029 124 N CB 0.481 38.670 38.487 -0.496 0.000 1.403 124 N HN 0.454 nan 8.380 nan 0.000 0.500 125 S N 1.082 116.400 115.700 -0.637 0.000 2.522 125 S HA -0.006 4.460 4.470 -0.005 0.000 0.227 125 S C 1.005 175.431 174.600 -0.291 0.000 0.986 125 S CA 0.210 58.055 58.200 -0.593 0.000 0.929 125 S CB 0.323 62.952 63.200 -0.953 0.000 0.769 125 S HN 0.312 nan 8.310 nan 0.000 0.529 126 D N 1.972 122.175 120.400 -0.329 0.000 2.123 126 D HA 0.080 4.717 4.640 -0.005 0.000 0.200 126 D C 1.926 178.073 176.300 -0.256 0.000 0.976 126 D CA 1.072 54.923 54.000 -0.248 0.000 0.831 126 D CB -0.020 40.635 40.800 -0.242 0.000 0.974 126 D HN 0.442 nan 8.370 nan 0.000 0.469 127 K N -1.193 118.967 120.400 -0.401 0.000 2.276 127 K HA 0.074 4.390 4.320 -0.005 0.000 0.198 127 K C 0.033 176.234 176.600 -0.665 0.000 1.052 127 K CA 0.245 56.161 56.287 -0.618 0.000 0.984 127 K CB 0.592 32.497 32.500 -0.991 0.000 0.836 127 K HN 0.163 nan 8.250 nan 0.000 0.490 128 Y N 0.399 120.735 120.300 0.060 0.000 2.446 128 Y HA 0.181 4.727 4.550 -0.006 0.000 0.338 128 Y C -1.649 174.396 175.900 0.241 0.000 1.055 128 Y CA -2.469 55.710 58.100 0.132 0.000 1.101 128 Y CB 1.208 39.752 38.460 0.141 0.000 1.221 128 Y HN -0.099 nan 8.280 nan 0.000 0.460 129 P HA -0.032 nan 4.420 nan 0.000 0.225 129 P C -0.249 177.205 177.300 0.256 0.000 1.156 129 P CA 0.842 64.096 63.100 0.257 0.000 0.787 129 P CB 0.652 32.442 31.700 0.148 0.000 0.802 130 S N -2.454 113.315 115.700 0.115 0.000 2.588 130 S HA 0.304 4.770 4.470 -0.005 0.000 0.269 130 S C 0.295 174.428 174.600 -0.778 0.000 1.157 130 S CA -0.767 57.222 58.200 -0.351 0.000 0.824 130 S CB 0.308 63.405 63.200 -0.172 0.000 1.126 130 S HN -0.069 nan 8.310 nan 0.000 0.464 131 F N 1.590 120.693 119.950 -1.412 0.000 2.134 131 F HA -0.017 4.507 4.527 -0.006 0.000 0.299 131 F C 1.904 177.434 175.800 -0.451 0.000 1.097 131 F CA 2.004 59.300 58.000 -1.173 0.000 1.264 131 F CB -0.411 37.922 39.000 -1.112 0.000 1.001 131 F HN 0.402 nan 8.300 nan 0.000 0.479 132 V N 0.643 120.341 119.914 -0.361 0.000 2.332 132 V HA -0.303 3.814 4.120 -0.005 0.000 0.248 132 V C 2.283 178.257 176.094 -0.200 0.000 1.055 132 V CA 2.386 64.535 62.300 -0.253 0.000 1.038 132 V CB -0.727 31.061 31.823 -0.059 0.000 0.651 132 V HN 0.390 nan 8.190 nan 0.000 0.450 133 E N -0.059 120.019 120.200 -0.204 0.000 2.107 133 E HA -0.121 4.226 4.350 -0.005 0.000 0.191 133 E C 2.342 178.734 176.600 -0.346 0.000 0.982 133 E CA 1.110 57.398 56.400 -0.187 0.000 0.809 133 E CB -0.279 29.353 29.700 -0.114 0.000 0.756 133 E HN 0.593 nan 8.360 nan 0.000 0.459 134 A N 1.416 124.025 122.820 -0.352 0.000 1.933 134 A HA -0.093 4.224 4.320 -0.005 0.000 0.218 134 A C 2.339 179.690 177.584 -0.389 0.000 1.175 134 A CA 1.500 53.325 52.037 -0.353 0.000 0.628 134 A CB -0.501 18.566 19.000 0.112 0.000 0.814 134 A HN 0.280 nan 8.150 nan 0.000 0.444 135 A N -1.635 120.851 122.820 -0.557 0.000 2.178 135 A HA -0.121 4.196 4.320 -0.005 0.000 0.218 135 A C 1.509 178.734 177.584 -0.598 0.000 1.157 135 A CA 1.142 52.801 52.037 -0.629 0.000 0.689 135 A CB -0.658 17.804 19.000 -0.896 0.000 0.787 135 A HN 0.674 nan 8.150 nan 0.000 0.465 136 H N -0.362 118.519 119.070 -0.314 0.000 2.486 136 H HA 0.238 4.791 4.556 -0.005 0.000 0.284 136 H C -0.601 174.593 175.328 -0.222 0.000 1.103 136 H CA -0.046 55.865 56.048 -0.227 0.000 1.089 136 H CB 0.464 30.107 29.762 -0.199 0.000 1.603 136 H HN 0.440 nan 8.280 nan 0.000 0.557 137 E N 1.040 121.118 120.200 -0.204 0.000 2.266 137 E HA 0.178 4.525 4.350 -0.005 0.000 0.268 137 E C -1.826 174.737 176.600 -0.061 0.000 0.879 137 E CA -2.062 54.238 56.400 -0.166 0.000 0.762 137 E CB 2.734 32.204 29.700 -0.384 0.000 1.199 137 E HN 0.019 nan 8.360 nan 0.000 0.422 138 P HA -0.161 nan 4.420 nan 0.000 0.218 138 P C 0.350 177.688 177.300 0.063 0.000 1.148 138 P CA 1.391 64.507 63.100 0.028 0.000 0.822 138 P CB 0.329 32.054 31.700 0.042 0.000 0.784 139 D N -1.432 119.046 120.400 0.131 0.000 2.463 139 D HA 0.117 4.754 4.640 -0.005 0.000 0.224 139 D C 1.712 178.208 176.300 0.327 0.000 1.174 139 D CA -0.237 53.889 54.000 0.210 0.000 0.829 139 D CB -1.007 39.921 40.800 0.214 0.000 0.993 139 D HN 0.066 nan 8.370 nan 0.000 0.497 140 G N 0.224 109.156 108.800 0.220 0.000 2.430 140 G HA2 0.152 4.109 3.960 -0.005 0.000 0.216 140 G HA3 0.152 4.109 3.960 -0.005 0.000 0.216 140 G C 0.635 175.720 174.900 0.308 0.000 1.146 140 G CA 0.192 45.428 45.100 0.226 0.000 0.793 140 G HN 0.276 nan 8.290 nan 0.000 0.537 141 L N -0.075 121.284 121.223 0.226 0.000 2.341 141 L HA 0.760 5.096 4.340 -0.005 0.000 0.267 141 L C -0.597 176.298 176.870 0.040 0.000 1.009 141 L CA -1.140 53.832 54.840 0.220 0.000 0.819 141 L CB 2.486 44.568 42.059 0.039 0.000 1.323 141 L HN 0.022 nan 8.230 nan 0.000 0.425 142 A N 2.184 124.986 122.820 -0.030 0.000 2.353 142 A HA 0.788 5.104 4.320 -0.005 0.000 0.299 142 A C -1.113 176.327 177.584 -0.241 0.000 1.089 142 A CA -0.465 51.349 52.037 -0.372 0.000 0.736 142 A CB 1.590 20.119 19.000 -0.785 0.000 1.195 142 A HN 0.360 nan 8.150 nan 0.000 0.447 143 V N 3.824 123.452 119.914 -0.477 0.000 2.487 143 V HA 0.395 4.512 4.120 -0.005 0.000 0.298 143 V C -0.235 175.650 176.094 -0.347 0.000 1.028 143 V CA -0.409 61.607 62.300 -0.473 0.000 0.860 143 V CB 1.559 32.729 31.823 -1.088 0.000 0.991 143 V HN 0.811 nan 8.190 nan 0.000 0.427 144 L N 3.963 125.128 121.223 -0.097 0.000 2.292 144 L HA 0.704 5.041 4.340 -0.005 0.000 0.284 144 L C 0.814 177.749 176.870 0.109 0.000 1.065 144 L CA -0.117 54.704 54.840 -0.032 0.000 0.806 144 L CB 1.287 43.337 42.059 -0.015 0.000 1.175 144 L HN 0.788 nan 8.230 nan 0.000 0.431 145 G N 2.817 111.700 108.800 0.139 0.000 2.422 145 G HA2 0.568 4.525 3.960 -0.005 0.000 0.317 145 G HA3 0.568 4.525 3.960 -0.005 0.000 0.317 145 G C -1.022 173.824 174.900 -0.091 0.000 1.210 145 G CA -0.259 44.951 45.100 0.183 0.000 0.930 145 G HN 0.311 nan 8.290 nan 0.000 0.468 146 V N 3.165 123.039 119.914 -0.066 0.000 2.444 146 V HA 0.422 4.538 4.120 -0.005 0.000 0.294 146 V C -0.690 175.342 176.094 -0.102 0.000 1.022 146 V CA -0.860 61.372 62.300 -0.113 0.000 0.850 146 V CB 1.086 32.915 31.823 0.010 0.000 0.992 146 V HN 0.579 nan 8.190 nan 0.000 0.426 147 F N 4.798 124.730 119.950 -0.029 0.000 2.418 147 F HA 0.580 5.103 4.527 -0.006 0.000 0.341 147 F C 0.047 175.814 175.800 -0.056 0.000 1.120 147 F CA -0.651 57.269 58.000 -0.133 0.000 1.232 147 F CB 0.803 39.414 39.000 -0.649 0.000 1.175 147 F HN 0.190 nan 8.300 nan 0.000 0.569 148 L N 2.418 123.797 121.223 0.261 0.000 2.362 148 L HA 0.450 4.787 4.340 -0.005 0.000 0.275 148 L C -0.432 176.585 176.870 0.244 0.000 0.998 148 L CA -0.582 54.382 54.840 0.208 0.000 0.820 148 L CB 1.872 44.041 42.059 0.184 0.000 1.270 148 L HN 0.659 nan 8.230 nan 0.000 0.415 149 Q N 2.552 122.478 119.800 0.211 0.000 2.351 149 Q HA 0.653 4.990 4.340 -0.005 0.000 0.273 149 Q C -0.840 175.241 176.000 0.136 0.000 1.077 149 Q CA -1.026 54.900 55.803 0.205 0.000 0.843 149 Q CB 2.264 31.138 28.738 0.227 0.000 1.367 149 Q HN 0.272 nan 8.270 nan 0.000 0.449 150 I N 1.577 122.209 120.570 0.102 0.000 2.618 150 I HA 0.456 4.623 4.170 -0.005 0.000 0.284 150 I C 0.745 176.904 176.117 0.071 0.000 1.146 150 I CA 1.020 62.367 61.300 0.079 0.000 1.425 150 I CB -0.043 37.990 38.000 0.054 0.000 1.383 150 I HN 0.965 nan 8.210 nan 0.000 0.562 151 G N 5.797 114.637 108.800 0.068 0.000 2.428 151 G HA2 0.187 4.143 3.960 -0.005 0.000 0.305 151 G HA3 0.187 4.143 3.960 -0.005 0.000 0.305 151 G C -1.131 173.802 174.900 0.056 0.000 1.260 151 G CA -0.789 44.346 45.100 0.059 0.000 0.853 151 G HN 0.469 nan 8.290 nan 0.000 0.480 152 E N 1.915 122.145 120.200 0.050 0.000 2.502 152 E HA 0.173 4.520 4.350 -0.005 0.000 0.261 152 E C -1.894 174.739 176.600 0.056 0.000 0.974 152 E CA -0.721 55.706 56.400 0.046 0.000 0.936 152 E CB 0.609 30.333 29.700 0.041 0.000 0.926 152 E HN 0.229 nan 8.360 nan 0.000 0.459 153 P HA -0.122 nan 4.420 nan 0.000 0.266 153 P C -0.728 176.613 177.300 0.069 0.000 1.195 153 P CA 0.130 63.267 63.100 0.061 0.000 0.768 153 P CB 0.554 32.282 31.700 0.047 0.000 0.838 154 N N 1.509 120.262 118.700 0.088 0.000 2.456 154 N HA 0.019 4.756 4.740 -0.005 0.000 0.288 154 N C 1.235 176.804 175.510 0.098 0.000 1.059 154 N CA -0.116 52.992 53.050 0.096 0.000 0.946 154 N CB 1.406 39.965 38.487 0.120 0.000 1.150 154 N HN 0.302 nan 8.380 nan 0.000 0.479 155 S N 2.719 118.470 115.700 0.085 0.000 2.356 155 S HA -0.135 4.331 4.470 -0.005 0.000 0.223 155 S C 1.344 176.015 174.600 0.119 0.000 1.032 155 S CA 1.249 59.499 58.200 0.082 0.000 1.005 155 S CB -0.011 63.225 63.200 0.060 0.000 0.867 155 S HN 0.637 nan 8.310 nan 0.000 0.449 156 Q N 0.528 120.415 119.800 0.146 0.000 2.245 156 Q HA 0.185 4.522 4.340 -0.005 0.000 0.201 156 Q C 2.226 178.440 176.000 0.358 0.000 0.955 156 Q CA 0.627 56.581 55.803 0.252 0.000 0.870 156 Q CB -0.436 28.395 28.738 0.155 0.000 0.945 156 Q HN 0.559 nan 8.270 nan 0.000 0.461 157 L N 0.277 121.656 121.223 0.259 0.000 2.156 157 L HA -0.168 4.169 4.340 -0.005 0.000 0.208 157 L C 2.400 179.374 176.870 0.173 0.000 1.095 157 L CA 0.788 55.779 54.840 0.253 0.000 0.770 157 L CB -0.161 42.038 42.059 0.233 0.000 0.914 157 L HN 0.187 nan 8.230 nan 0.000 0.439 158 Q N 0.873 120.752 119.800 0.133 0.000 2.119 158 Q HA -0.228 4.108 4.340 -0.005 0.000 0.201 158 Q C 2.097 178.140 176.000 0.072 0.000 0.972 158 Q CA 1.623 57.468 55.803 0.069 0.000 0.847 158 Q CB -0.077 28.695 28.738 0.057 0.000 0.903 158 Q HN 0.255 nan 8.270 nan 0.000 0.433 159 K N -0.343 120.143 120.400 0.143 0.000 2.103 159 K HA -0.138 4.179 4.320 -0.005 0.000 0.207 159 K C 1.843 178.571 176.600 0.213 0.000 1.048 159 K CA 1.447 57.841 56.287 0.178 0.000 0.930 159 K CB -0.166 32.477 32.500 0.238 0.000 0.716 159 K HN 0.306 nan 8.250 nan 0.000 0.444 160 I N 0.869 121.519 120.570 0.134 0.000 2.193 160 I HA -0.244 3.923 4.170 -0.005 0.000 0.240 160 I C 2.470 178.441 176.117 -0.243 0.000 1.084 160 I CA 1.628 62.827 61.300 -0.168 0.000 1.365 160 I CB -0.630 37.181 38.000 -0.315 0.000 1.064 160 I HN 0.380 nan 8.210 nan 0.000 0.410 161 T N -2.067 112.366 114.554 -0.202 0.000 2.803 161 T HA -0.199 4.148 4.350 -0.005 0.000 0.269 161 T C 1.445 176.008 174.700 -0.228 0.000 1.052 161 T CA 1.452 63.345 62.100 -0.346 0.000 1.136 161 T CB -0.492 68.183 68.868 -0.323 0.000 0.864 161 T HN 0.196 nan 8.240 nan 0.000 0.467 162 D N 1.796 122.126 120.400 -0.117 0.000 2.310 162 D HA -0.041 4.595 4.640 -0.005 0.000 0.212 162 D C 2.321 178.576 176.300 -0.076 0.000 0.965 162 D CA 1.679 55.635 54.000 -0.074 0.000 0.879 162 D CB -0.340 40.448 40.800 -0.019 0.000 0.921 162 D HN 0.770 nan 8.370 nan 0.000 0.510 163 T N -2.438 112.054 114.554 -0.105 0.000 3.044 163 T HA 0.117 4.464 4.350 -0.005 0.000 0.250 163 T C 2.169 176.783 174.700 -0.143 0.000 1.081 163 T CA -0.146 61.891 62.100 -0.106 0.000 1.040 163 T CB -0.214 68.574 68.868 -0.134 0.000 0.962 163 T HN 0.064 nan 8.240 nan 0.000 0.506 164 L N 1.186 122.294 121.223 -0.192 0.000 2.081 164 L HA -0.126 4.210 4.340 -0.005 0.000 0.212 164 L C 2.474 179.279 176.870 -0.110 0.000 1.080 164 L CA 1.657 56.390 54.840 -0.179 0.000 0.754 164 L CB -0.696 41.197 42.059 -0.276 0.000 0.893 164 L HN 0.236 nan 8.230 nan 0.000 0.433 165 D N -0.245 120.098 120.400 -0.096 0.000 2.144 165 D HA -0.148 4.489 4.640 -0.005 0.000 0.199 165 D C 2.386 178.656 176.300 -0.049 0.000 0.984 165 D CA 1.741 55.705 54.000 -0.061 0.000 0.834 165 D CB -0.071 40.697 40.800 -0.052 0.000 0.955 165 D HN 0.380 nan 8.370 nan 0.000 0.465 166 S N 0.420 116.088 115.700 -0.054 0.000 2.481 166 S HA -0.097 4.369 4.470 -0.005 0.000 0.231 166 S C 1.653 176.226 174.600 -0.046 0.000 0.996 166 S CA 0.320 58.494 58.200 -0.044 0.000 0.942 166 S CB -0.518 62.658 63.200 -0.040 0.000 0.768 166 S HN 0.496 nan 8.310 nan 0.000 0.520 167 I N -2.324 118.213 120.570 -0.054 0.000 3.424 167 I HA 0.497 4.664 4.170 -0.005 0.000 0.339 167 I C 1.173 177.274 176.117 -0.027 0.000 1.549 167 I CA -0.729 60.544 61.300 -0.044 0.000 1.049 167 I CB 0.339 38.306 38.000 -0.056 0.000 1.439 167 I HN -0.011 nan 8.210 nan 0.000 0.500 168 K N 1.893 122.276 120.400 -0.028 0.000 2.063 168 K HA -0.084 4.233 4.320 -0.005 0.000 0.208 168 K C 0.222 176.808 176.600 -0.022 0.000 1.048 168 K CA 1.497 57.775 56.287 -0.015 0.000 0.928 168 K CB 0.188 32.679 32.500 -0.014 0.000 0.713 168 K HN 0.484 nan 8.250 nan 0.000 0.442 169 E N 1.219 121.398 120.200 -0.035 0.000 2.277 169 E HA 0.102 4.449 4.350 -0.005 0.000 0.274 169 E C -0.949 175.627 176.600 -0.041 0.000 1.022 169 E CA -0.398 55.973 56.400 -0.048 0.000 0.853 169 E CB 1.384 31.054 29.700 -0.050 0.000 1.086 169 E HN 0.066 nan 8.360 nan 0.000 0.397 170 K N 1.038 121.410 120.400 -0.048 0.000 2.484 170 K HA 0.123 4.440 4.320 -0.005 0.000 0.280 170 K C 0.720 177.292 176.600 -0.047 0.000 1.013 170 K CA 1.092 57.350 56.287 -0.048 0.000 1.029 170 K CB -0.098 32.368 32.500 -0.057 0.000 0.902 170 K HN 0.683 nan 8.250 nan 0.000 0.481 171 G N 2.977 111.749 108.800 -0.047 0.000 2.234 171 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.235 171 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.235 171 G C -0.285 174.592 174.900 -0.038 0.000 0.997 171 G CA -0.211 44.864 45.100 -0.042 0.000 0.623 171 G HN 0.552 nan 8.290 nan 0.000 0.514 172 K N 1.450 121.827 120.400 -0.038 0.000 2.237 172 K HA 0.508 4.825 4.320 -0.005 0.000 0.270 172 K C 0.689 177.264 176.600 -0.042 0.000 1.015 172 K CA 0.266 56.531 56.287 -0.036 0.000 0.949 172 K CB 1.152 33.631 32.500 -0.035 0.000 0.976 172 K HN 0.887 nan 8.250 nan 0.000 0.472 173 Q N -0.867 118.909 119.800 -0.041 0.000 2.511 173 Q HA 0.623 4.960 4.340 -0.005 0.000 0.289 173 Q C -1.131 174.845 176.000 -0.040 0.000 1.021 173 Q CA -0.959 54.814 55.803 -0.049 0.000 0.785 173 Q CB 2.255 30.966 28.738 -0.045 0.000 1.472 173 Q HN 0.432 nan 8.270 nan 0.000 0.411 174 T N -0.436 114.092 114.554 -0.042 0.000 2.889 174 T HA 0.389 4.735 4.350 -0.005 0.000 0.315 174 T C -1.545 173.163 174.700 0.013 0.000 1.291 174 T CA -0.756 61.335 62.100 -0.016 0.000 1.028 174 T CB 1.814 70.674 68.868 -0.014 0.000 1.235 174 T HN 0.714 nan 8.240 nan 0.000 0.491 175 R N 2.174 122.690 120.500 0.026 0.000 2.585 175 R HA 0.374 4.711 4.340 -0.005 0.000 0.275 175 R C -1.357 175.016 176.300 0.121 0.000 1.018 175 R CA 0.251 56.377 56.100 0.043 0.000 1.072 175 R CB 0.083 30.394 30.300 0.017 0.000 0.953 175 R HN 0.504 nan 8.270 nan 0.000 0.419 176 F N 3.832 123.718 119.950 -0.108 0.000 2.831 176 F HA 0.295 4.819 4.527 -0.005 0.000 0.346 176 F C -0.888 174.842 175.800 -0.118 0.000 1.224 176 F CA -0.123 57.794 58.000 -0.139 0.000 1.048 176 F CB 1.846 40.711 39.000 -0.225 0.000 1.339 176 F HN 0.610 nan 8.300 nan 0.000 0.514 177 T N 3.080 117.443 114.554 -0.319 0.000 2.696 177 T HA 0.365 4.712 4.350 -0.005 0.000 0.291 177 T C -0.652 173.921 174.700 -0.211 0.000 1.095 177 T CA -0.388 61.597 62.100 -0.192 0.000 1.026 177 T CB 1.330 70.157 68.868 -0.067 0.000 1.390 177 T HN 0.633 nan 8.240 nan 0.000 0.513 178 N N 0.048 118.711 118.700 -0.062 0.000 2.738 178 N HA -0.171 4.566 4.740 -0.005 0.000 0.249 178 N C -1.431 174.074 175.510 -0.009 0.000 1.047 178 N CA 0.425 53.455 53.050 -0.032 0.000 0.707 178 N CB -1.149 37.303 38.487 -0.060 0.000 0.937 178 N HN 0.381 nan 8.380 nan 0.000 0.545 179 F N 1.533 121.397 119.950 -0.144 0.000 2.402 179 F HA 0.356 4.880 4.527 -0.004 0.000 0.355 179 F C -0.137 175.707 175.800 0.074 0.000 1.123 179 F CA -1.597 56.348 58.000 -0.093 0.000 1.021 179 F CB 0.958 39.891 39.000 -0.113 0.000 1.160 179 F HN -0.046 nan 8.300 nan 0.000 0.451 180 D N 6.190 126.365 120.400 -0.374 0.000 2.468 180 D HA 0.078 4.714 4.640 -0.005 0.000 0.218 180 D C 0.935 176.932 176.300 -0.504 0.000 1.155 180 D CA -0.105 53.715 54.000 -0.300 0.000 0.924 180 D CB 0.588 41.312 40.800 -0.126 0.000 1.029 180 D HN 0.629 nan 8.370 nan 0.000 0.515 181 L N 4.276 125.233 121.223 -0.444 0.000 2.191 181 L HA -0.018 4.319 4.340 -0.005 0.000 0.212 181 L C 1.697 178.571 176.870 0.006 0.000 1.103 181 L CA 1.432 56.095 54.840 -0.295 0.000 0.769 181 L CB -0.265 41.668 42.059 -0.210 0.000 0.908 181 L HN 0.554 nan 8.230 nan 0.000 0.438 182 L N -1.380 119.902 121.223 0.098 0.000 2.265 182 L HA -0.167 4.170 4.340 -0.005 0.000 0.215 182 L C 2.165 179.091 176.870 0.093 0.000 1.117 182 L CA 1.003 55.923 54.840 0.133 0.000 0.782 182 L CB -0.574 41.560 42.059 0.125 0.000 0.914 182 L HN 0.186 nan 8.230 nan 0.000 0.441 183 S N -0.358 115.355 115.700 0.021 0.000 2.561 183 S HA 0.103 4.570 4.470 -0.005 0.000 0.225 183 S C 1.488 176.123 174.600 0.057 0.000 0.977 183 S CA 0.485 58.705 58.200 0.032 0.000 0.926 183 S CB 0.045 63.243 63.200 -0.003 0.000 0.769 183 S HN 0.338 nan 8.310 nan 0.000 0.533 184 L N 1.161 122.418 121.223 0.057 0.000 2.741 184 L HA 0.370 4.707 4.340 -0.005 0.000 0.237 184 L C -0.409 176.524 176.870 0.105 0.000 1.178 184 L CA 0.113 55.012 54.840 0.098 0.000 0.973 184 L CB 0.040 42.176 42.059 0.128 0.000 1.255 184 L HN 0.148 nan 8.230 nan 0.000 0.498 185 L N 1.257 122.550 121.223 0.116 0.000 2.325 185 L HA 0.508 4.844 4.340 -0.005 0.000 0.278 185 L C -2.050 174.938 176.870 0.197 0.000 1.023 185 L CA -1.846 53.071 54.840 0.129 0.000 0.811 185 L CB 1.750 43.880 42.059 0.119 0.000 1.249 185 L HN -0.151 nan 8.230 nan 0.000 0.431 186 P HA 0.228 nan 4.420 nan 0.000 0.274 186 P C -2.424 175.011 177.300 0.224 0.000 1.256 186 P CA -1.468 61.738 63.100 0.176 0.000 0.795 186 P CB 0.528 32.309 31.700 0.135 0.000 1.038 187 P HA -0.091 nan 4.420 nan 0.000 0.215 187 P C 0.851 178.092 177.300 -0.098 0.000 1.153 187 P CA 1.504 64.600 63.100 -0.008 0.000 0.853 187 P CB -0.042 31.640 31.700 -0.029 0.000 0.788 188 S N -1.094 114.597 115.700 -0.015 0.000 2.525 188 S HA 0.178 4.644 4.470 -0.005 0.000 0.278 188 S C -0.332 174.388 174.600 0.200 0.000 1.234 188 S CA -0.673 57.504 58.200 -0.039 0.000 1.058 188 S CB -0.064 63.086 63.200 -0.083 0.000 0.983 188 S HN 0.030 nan 8.310 nan 0.000 0.495 189 W N 2.524 123.795 121.300 -0.049 0.000 3.067 189 W HA 0.343 5.002 4.660 -0.002 0.000 0.417 189 W C -0.286 176.265 176.519 0.053 0.000 1.029 189 W CA -1.434 55.912 57.345 0.001 0.000 1.992 189 W CB -1.084 28.387 29.460 0.017 0.000 1.122 189 W HN 0.548 nan 8.180 nan 0.000 0.681 190 D N 1.005 121.454 120.400 0.082 0.000 2.443 190 D HA 0.141 4.778 4.640 -0.005 0.000 0.239 190 D C 0.007 176.257 176.300 -0.084 0.000 1.136 190 D CA 0.876 54.801 54.000 -0.124 0.000 0.879 190 D CB 0.610 41.062 40.800 -0.581 0.000 1.195 190 D HN 0.153 nan 8.370 nan 0.000 0.443 191 Y N -1.427 118.875 120.300 0.003 0.000 2.689 191 Y HA 0.645 5.192 4.550 -0.006 0.000 0.333 191 Y C -1.431 174.514 175.900 0.074 0.000 1.190 191 Y CA -1.462 56.632 58.100 -0.011 0.000 1.063 191 Y CB 1.058 39.547 38.460 0.049 0.000 1.294 191 Y HN 0.234 nan 8.280 nan 0.000 0.466 192 W N 0.692 122.295 121.300 0.504 0.000 2.689 192 W HA 0.637 5.294 4.660 -0.004 0.000 0.340 192 W C -0.796 175.995 176.519 0.454 0.000 1.060 192 W CA -0.732 56.841 57.345 0.380 0.000 1.218 192 W CB 2.340 31.988 29.460 0.312 0.000 1.410 192 W HN 0.712 nan 8.180 nan 0.000 0.528 193 T N 2.540 117.464 114.554 0.618 0.000 2.933 193 T HA 0.674 5.021 4.350 -0.005 0.000 0.305 193 T C -1.680 173.286 174.700 0.443 0.000 1.092 193 T CA -0.223 62.150 62.100 0.455 0.000 1.008 193 T CB 1.356 70.432 68.868 0.346 0.000 1.102 193 T HN 0.340 nan 8.240 nan 0.000 0.469 194 Y N 1.843 122.282 120.300 0.232 0.000 2.641 194 Y HA 0.746 5.293 4.550 -0.006 0.000 0.333 194 Y C -3.249 172.779 175.900 0.213 0.000 1.174 194 Y CA -2.358 55.855 58.100 0.188 0.000 1.057 194 Y CB 0.823 39.381 38.460 0.162 0.000 1.322 194 Y HN 0.396 nan 8.280 nan 0.000 0.457 195 P HA 0.468 nan 4.420 nan 0.000 0.287 195 P C -0.477 176.913 177.300 0.151 0.000 1.281 195 P CA 0.465 63.609 63.100 0.073 0.000 0.781 195 P CB 1.790 33.560 31.700 0.117 0.000 0.903 196 G N 1.941 110.811 108.800 0.115 0.000 3.003 196 G HA2 0.656 4.612 3.960 -0.005 0.000 0.243 196 G HA3 0.656 4.612 3.960 -0.005 0.000 0.243 196 G C -0.939 174.119 174.900 0.263 0.000 1.176 196 G CA -0.387 44.898 45.100 0.308 0.000 0.812 196 G HN 0.636 nan 8.290 nan 0.000 0.584 197 S N -1.539 114.395 115.700 0.390 0.000 2.732 197 S HA 0.728 5.195 4.470 -0.005 0.000 0.293 197 S C -0.535 174.260 174.600 0.325 0.000 1.159 197 S CA -0.781 57.560 58.200 0.235 0.000 0.847 197 S CB 0.981 64.261 63.200 0.134 0.000 1.169 197 S HN 0.616 nan 8.310 nan 0.000 0.501 198 L N 1.400 122.702 121.223 0.132 0.000 2.452 198 L HA 0.308 4.644 4.340 -0.005 0.000 0.267 198 L C 1.602 178.568 176.870 0.160 0.000 1.188 198 L CA -0.035 54.889 54.840 0.140 0.000 0.821 198 L CB 0.660 42.707 42.059 -0.019 0.000 1.102 198 L HN 1.079 nan 8.230 nan 0.000 0.470 199 T N -1.586 113.112 114.554 0.240 0.000 3.163 199 T HA 0.283 4.629 4.350 -0.005 0.000 0.252 199 T C 0.015 174.787 174.700 0.119 0.000 1.056 199 T CA -0.266 61.948 62.100 0.190 0.000 0.947 199 T CB -0.386 68.600 68.868 0.196 0.000 1.016 199 T HN 0.375 nan 8.240 nan 0.000 0.554 200 V N -3.288 116.530 119.914 -0.161 0.000 2.962 200 V HA 0.736 4.853 4.120 -0.005 0.000 0.313 200 V C -3.271 172.144 176.094 -1.132 0.000 1.099 200 V CA -3.470 58.376 62.300 -0.757 0.000 0.971 200 V CB 1.758 33.256 31.823 -0.541 0.000 1.028 200 V HN -0.187 nan 8.190 nan 0.000 0.430 201 P HA 0.188 nan 4.420 nan 0.000 0.267 201 P C -2.027 174.556 177.300 -1.196 0.000 1.200 201 P CA -0.798 61.101 63.100 -2.001 0.000 0.772 201 P CB 0.128 29.880 31.700 -3.248 0.000 0.855 202 P HA -0.001 nan 4.420 nan 0.000 0.239 202 P C 0.177 177.210 177.300 -0.445 0.000 1.184 202 P CA 0.436 63.161 63.100 -0.624 0.000 0.760 202 P CB -0.154 31.448 31.700 -0.163 0.000 0.884 203 L N -2.607 118.338 121.223 -0.462 0.000 3.737 203 L HA -0.200 4.136 4.340 -0.005 0.000 0.418 203 L C 0.319 177.116 176.870 -0.123 0.000 1.216 203 L CA 0.013 54.705 54.840 -0.246 0.000 0.915 203 L CB -2.300 39.636 42.059 -0.205 0.000 1.834 203 L HN 0.085 nan 8.230 nan 0.000 0.943 204 L N 0.802 121.933 121.223 -0.152 0.000 2.499 204 L HA 0.020 4.357 4.340 -0.005 0.000 0.273 204 L C 1.233 178.055 176.870 -0.079 0.000 1.195 204 L CA 0.420 55.175 54.840 -0.141 0.000 0.882 204 L CB 0.171 42.057 42.059 -0.288 0.000 1.133 204 L HN 0.184 nan 8.230 nan 0.000 0.483 205 E N 2.412 122.587 120.200 -0.043 0.000 2.028 205 E HA 0.113 4.460 4.350 -0.005 0.000 0.275 205 E C -0.101 176.482 176.600 -0.027 0.000 1.171 205 E CA -0.104 56.297 56.400 0.001 0.000 1.186 205 E CB 0.281 29.998 29.700 0.029 0.000 1.256 205 E HN 0.537 nan 8.360 nan 0.000 0.474 206 S N 0.513 116.175 115.700 -0.063 0.000 3.009 206 S HA 0.119 4.586 4.470 -0.005 0.000 0.254 206 S C -0.045 174.503 174.600 -0.087 0.000 1.004 206 S CA -0.347 57.805 58.200 -0.080 0.000 1.119 206 S CB 0.919 64.027 63.200 -0.153 0.000 1.075 206 S HN 0.085 nan 8.310 nan 0.000 0.618 207 V N 2.296 122.144 119.914 -0.110 0.000 2.398 207 V HA 0.425 4.542 4.120 -0.005 0.000 0.286 207 V C 0.086 176.013 176.094 -0.278 0.000 1.026 207 V CA -0.399 61.745 62.300 -0.261 0.000 0.868 207 V CB 1.576 33.108 31.823 -0.484 0.000 0.982 207 V HN 0.180 nan 8.190 nan 0.000 0.443 208 T N 4.823 119.184 114.554 -0.321 0.000 2.762 208 T HA 0.288 4.635 4.350 -0.005 0.000 0.303 208 T C -0.472 173.982 174.700 -0.410 0.000 0.977 208 T CA -0.061 61.873 62.100 -0.277 0.000 0.961 208 T CB -0.006 68.713 68.868 -0.249 0.000 0.944 208 T HN 0.564 nan 8.240 nan 0.000 0.481 209 W N 3.589 124.650 121.300 -0.398 0.000 2.272 209 W HA 0.534 5.190 4.660 -0.006 0.000 0.318 209 W C 0.126 176.495 176.519 -0.249 0.000 1.255 209 W CA -0.722 56.388 57.345 -0.391 0.000 1.200 209 W CB 0.523 29.583 29.460 -0.668 0.000 1.170 209 W HN 0.455 nan 8.180 nan 0.000 0.549 210 I N 4.695 125.289 120.570 0.039 0.000 2.521 210 I HA 0.151 4.318 4.170 -0.005 0.000 0.277 210 I C -0.842 175.327 176.117 0.087 0.000 1.054 210 I CA -0.793 60.494 61.300 -0.023 0.000 1.117 210 I CB 0.765 38.565 38.000 -0.334 0.000 1.217 210 I HN -0.080 nan 8.210 nan 0.000 0.469 211 V N 6.745 126.793 119.914 0.223 0.000 2.364 211 V HA 0.290 4.407 4.120 -0.005 0.000 0.272 211 V C 0.226 176.464 176.094 0.240 0.000 1.036 211 V CA -0.596 61.787 62.300 0.139 0.000 0.880 211 V CB 1.249 33.123 31.823 0.086 0.000 0.991 211 V HN 0.385 nan 8.190 nan 0.000 0.460 212 L N 4.747 126.007 121.223 0.060 0.000 2.426 212 L HA 0.253 4.590 4.340 -0.005 0.000 0.271 212 L C 1.560 178.485 176.870 0.093 0.000 1.169 212 L CA 0.569 55.447 54.840 0.063 0.000 0.836 212 L CB 0.213 42.280 42.059 0.014 0.000 1.112 212 L HN 0.645 nan 8.230 nan 0.000 0.465 213 K N 1.755 122.095 120.400 -0.100 0.000 2.062 213 K HA -0.082 4.235 4.320 -0.005 0.000 0.205 213 K C 0.698 177.346 176.600 0.080 0.000 1.051 213 K CA 0.751 56.971 56.287 -0.113 0.000 0.941 213 K CB 0.174 32.247 32.500 -0.712 0.000 0.719 213 K HN 0.714 nan 8.250 nan 0.000 0.440 214 Q N 2.211 122.010 119.800 -0.002 0.000 2.288 214 Q HA 0.193 4.529 4.340 -0.005 0.000 0.258 214 Q C -2.379 173.667 176.000 0.077 0.000 0.957 214 Q CA -2.370 53.456 55.803 0.038 0.000 0.919 214 Q CB 1.293 30.036 28.738 0.008 0.000 1.185 214 Q HN 0.097 nan 8.270 nan 0.000 0.408 215 P HA 0.204 nan 4.420 nan 0.000 0.278 215 P C -0.540 176.817 177.300 0.095 0.000 1.258 215 P CA -0.314 62.828 63.100 0.070 0.000 0.811 215 P CB 1.025 32.737 31.700 0.020 0.000 1.063 216 I N -1.436 119.198 120.570 0.108 0.000 3.205 216 I HA 0.536 4.702 4.170 -0.005 0.000 0.310 216 I C -0.142 176.046 176.117 0.117 0.000 1.089 216 I CA -1.145 60.220 61.300 0.108 0.000 1.023 216 I CB 1.200 39.267 38.000 0.112 0.000 1.269 216 I HN 0.123 nan 8.210 nan 0.000 0.512 217 N N 1.693 120.458 118.700 0.109 0.000 2.430 217 N HA 0.654 5.391 4.740 -0.005 0.000 0.298 217 N C -1.260 174.318 175.510 0.115 0.000 1.130 217 N CA -0.385 52.730 53.050 0.108 0.000 0.894 217 N CB 2.925 41.465 38.487 0.088 0.000 1.209 217 N HN 0.661 nan 8.380 nan 0.000 0.503 218 I N 0.114 120.753 120.570 0.115 0.000 2.752 218 I HA 0.189 4.356 4.170 -0.005 0.000 0.295 218 I C -0.288 175.889 176.117 0.100 0.000 1.219 218 I CA -0.499 60.874 61.300 0.121 0.000 1.030 218 I CB 1.825 39.914 38.000 0.148 0.000 1.259 218 I HN 0.609 nan 8.210 nan 0.000 0.423 219 S N 3.711 119.463 115.700 0.087 0.000 2.617 219 S HA 0.184 4.650 4.470 -0.005 0.000 0.269 219 S C 1.003 175.640 174.600 0.063 0.000 1.292 219 S CA 0.105 58.343 58.200 0.064 0.000 1.010 219 S CB 1.735 64.963 63.200 0.047 0.000 0.944 219 S HN 0.721 nan 8.310 nan 0.000 0.536 220 S N 0.991 116.719 115.700 0.047 0.000 2.382 220 S HA -0.179 4.288 4.470 -0.005 0.000 0.228 220 S C 1.807 176.422 174.600 0.025 0.000 1.027 220 S CA 1.658 59.882 58.200 0.040 0.000 0.991 220 S CB -0.674 62.543 63.200 0.029 0.000 0.823 220 S HN 0.780 nan 8.310 nan 0.000 0.469 221 Q N 0.829 120.638 119.800 0.014 0.000 2.079 221 Q HA -0.050 4.287 4.340 -0.005 0.000 0.200 221 Q C 2.469 178.454 176.000 -0.026 0.000 0.974 221 Q CA 1.731 57.529 55.803 -0.009 0.000 0.840 221 Q CB -0.265 28.466 28.738 -0.011 0.000 0.898 221 Q HN 0.641 nan 8.270 nan 0.000 0.430 222 Q N -0.219 119.583 119.800 0.003 0.000 2.020 222 Q HA -0.156 4.180 4.340 -0.005 0.000 0.202 222 Q C 2.050 178.072 176.000 0.037 0.000 0.982 222 Q CA 1.138 56.941 55.803 -0.000 0.000 0.838 222 Q CB -0.266 28.520 28.738 0.080 0.000 0.899 222 Q HN 0.265 nan 8.270 nan 0.000 0.423 223 L N 0.898 122.198 121.223 0.128 0.000 2.042 223 L HA -0.148 4.188 4.340 -0.005 0.000 0.210 223 L C 2.176 179.082 176.870 0.059 0.000 1.076 223 L CA 2.091 57.047 54.840 0.194 0.000 0.749 223 L CB -0.848 41.289 42.059 0.129 0.000 0.893 223 L HN 0.154 nan 8.230 nan 0.000 0.432 224 A N -0.831 121.981 122.820 -0.014 0.000 2.024 224 A HA -0.239 4.077 4.320 -0.005 0.000 0.220 224 A C 2.263 179.767 177.584 -0.134 0.000 1.164 224 A CA 1.844 53.846 52.037 -0.059 0.000 0.643 224 A CB -0.539 18.438 19.000 -0.038 0.000 0.806 224 A HN 0.551 nan 8.150 nan 0.000 0.451 225 K N -1.280 118.988 120.400 -0.220 0.000 2.209 225 K HA -0.085 4.232 4.320 -0.005 0.000 0.204 225 K C 1.400 177.743 176.600 -0.428 0.000 1.048 225 K CA 1.368 57.458 56.287 -0.329 0.000 0.940 225 K CB -0.326 31.916 32.500 -0.431 0.000 0.729 225 K HN 0.576 nan 8.250 nan 0.000 0.451 226 F N 1.129 120.837 119.950 -0.402 0.000 2.234 226 F HA -0.053 4.470 4.527 -0.006 0.000 0.299 226 F C 2.090 177.558 175.800 -0.553 0.000 1.087 226 F CA 0.868 58.460 58.000 -0.681 0.000 1.340 226 F CB -0.074 38.060 39.000 -1.443 0.000 1.031 226 F HN -0.108 nan 8.300 nan 0.000 0.500 227 R N -0.581 119.769 120.500 -0.250 0.000 2.285 227 R HA -0.025 4.312 4.340 -0.005 0.000 0.213 227 R C 1.530 177.944 176.300 0.190 0.000 1.068 227 R CA 0.950 57.093 56.100 0.070 0.000 1.004 227 R CB -0.380 29.959 30.300 0.064 0.000 0.873 227 R HN 0.091 nan 8.270 nan 0.000 0.467 228 S N 0.361 116.130 115.700 0.115 0.000 2.556 228 S HA 0.190 4.657 4.470 -0.005 0.000 0.216 228 S C 0.490 175.263 174.600 0.289 0.000 0.970 228 S CA -0.214 58.121 58.200 0.225 0.000 0.912 228 S CB 0.237 63.490 63.200 0.090 0.000 0.790 228 S HN 0.138 nan 8.310 nan 0.000 0.504 229 L N 1.912 123.272 121.223 0.228 0.000 2.452 229 L HA 0.293 4.630 4.340 -0.005 0.000 0.267 229 L C -0.078 176.891 176.870 0.165 0.000 1.188 229 L CA -0.173 54.778 54.840 0.185 0.000 0.821 229 L CB 0.449 42.660 42.059 0.254 0.000 1.102 229 L HN 0.121 nan 8.230 nan 0.000 0.470 230 L N 1.661 122.894 121.223 0.015 0.000 2.360 230 L HA 0.234 4.570 4.340 -0.005 0.000 0.271 230 L C 0.705 177.556 176.870 -0.031 0.000 1.057 230 L CA -0.747 54.015 54.840 -0.130 0.000 0.803 230 L CB 1.507 43.419 42.059 -0.245 0.000 1.207 230 L HN 0.840 nan 8.230 nan 0.000 0.445 231 C N -2.631 116.645 119.300 -0.039 0.000 2.855 231 C HA 0.276 4.733 4.460 -0.005 0.000 0.279 231 C C 1.032 175.990 174.990 -0.052 0.000 1.270 231 C CA -0.350 58.665 59.018 -0.005 0.000 1.702 231 C CB -1.548 26.222 27.740 0.050 0.000 1.949 231 C HN 0.812 nan 8.230 nan 0.000 0.618 232 T N -1.127 113.375 114.554 -0.086 0.000 2.932 232 T HA 0.776 5.123 4.350 -0.005 0.000 0.289 232 T C -0.097 174.553 174.700 -0.083 0.000 1.039 232 T CA 0.164 62.213 62.100 -0.086 0.000 1.024 232 T CB 1.866 70.674 68.868 -0.100 0.000 1.090 232 T HN 0.646 nan 8.240 nan 0.000 0.496 233 A N 0.883 123.663 122.820 -0.068 0.000 2.242 233 A HA 0.582 4.899 4.320 -0.005 0.000 0.304 233 A C 0.363 177.915 177.584 -0.055 0.000 1.100 233 A CA -0.866 51.137 52.037 -0.058 0.000 0.860 233 A CB 0.126 19.097 19.000 -0.048 0.000 1.168 233 A HN 1.035 nan 8.150 nan 0.000 0.503 234 E N -0.214 119.958 120.200 -0.045 0.000 2.465 234 E HA 0.311 4.658 4.350 -0.005 0.000 0.260 234 E C 0.925 177.504 176.600 -0.034 0.000 0.980 234 E CA 0.753 57.130 56.400 -0.039 0.000 0.927 234 E CB -0.082 29.599 29.700 -0.031 0.000 0.934 234 E HN 1.701 nan 8.360 nan 0.000 0.459 235 G N 3.409 112.190 108.800 -0.031 0.000 2.143 235 G HA2 -0.328 3.628 3.960 -0.005 0.000 0.249 235 G HA3 -0.328 3.628 3.960 -0.005 0.000 0.249 235 G C -0.002 174.881 174.900 -0.028 0.000 0.981 235 G CA 0.491 45.575 45.100 -0.026 0.000 0.665 235 G HN 0.667 nan 8.290 nan 0.000 0.528 236 E N 0.164 120.342 120.200 -0.037 0.000 2.212 236 E HA 0.702 5.049 4.350 -0.005 0.000 0.268 236 E C 0.646 177.221 176.600 -0.041 0.000 0.902 236 E CA -0.447 55.930 56.400 -0.037 0.000 0.779 236 E CB 1.293 30.966 29.700 -0.044 0.000 1.172 236 E HN 0.951 nan 8.360 nan 0.000 0.409 237 A N 2.779 125.580 122.820 -0.030 0.000 2.573 237 A HA 0.300 4.616 4.320 -0.005 0.000 0.250 237 A C 0.379 177.935 177.584 -0.047 0.000 1.049 237 A CA 0.690 52.713 52.037 -0.024 0.000 0.767 237 A CB -0.274 18.720 19.000 -0.011 0.000 0.965 237 A HN 0.663 nan 8.150 nan 0.000 0.514 238 A N 2.406 125.189 122.820 -0.063 0.000 2.511 238 A HA 0.540 4.857 4.320 -0.005 0.000 0.242 238 A C 0.635 178.125 177.584 -0.157 0.000 1.069 238 A CA 0.558 52.496 52.037 -0.166 0.000 0.763 238 A CB -0.084 18.800 19.000 -0.193 0.000 1.001 238 A HN 2.406 nan 8.150 nan 0.000 0.498 239 A N 1.998 124.648 122.820 -0.283 0.000 2.486 239 A HA 0.747 5.064 4.320 -0.005 0.000 0.300 239 A C -0.990 176.427 177.584 -0.279 0.000 1.048 239 A CA -0.526 51.447 52.037 -0.107 0.000 0.696 239 A CB 0.796 19.809 19.000 0.022 0.000 1.278 239 A HN 0.672 nan 8.150 nan 0.000 0.405 240 F N 0.852 120.865 119.950 0.105 0.000 2.425 240 F HA 0.517 5.041 4.527 -0.006 0.000 0.331 240 F C 0.411 176.313 175.800 0.171 0.000 1.085 240 F CA -0.798 57.279 58.000 0.128 0.000 1.028 240 F CB 1.782 40.851 39.000 0.116 0.000 1.177 240 F HN 0.366 nan 8.300 nan 0.000 0.487 241 L N 4.308 125.758 121.223 0.377 0.000 2.536 241 L HA 0.209 4.546 4.340 -0.005 0.000 0.242 241 L C 0.929 178.110 176.870 0.519 0.000 1.280 241 L CA 0.056 55.120 54.840 0.373 0.000 1.221 241 L CB -0.387 41.902 42.059 0.383 0.000 1.449 241 L HN 0.616 nan 8.230 nan 0.000 0.405 242 V N -1.135 119.030 119.914 0.417 0.000 2.809 242 V HA 0.145 4.262 4.120 -0.005 0.000 0.256 242 V C 0.936 177.312 176.094 0.470 0.000 1.080 242 V CA 0.916 63.467 62.300 0.418 0.000 1.102 242 V CB -0.420 31.563 31.823 0.267 0.000 0.705 242 V HN 0.627 nan 8.190 nan 0.000 0.475 243 S N 1.737 117.590 115.700 0.256 0.000 2.543 243 S HA 0.601 5.068 4.470 -0.005 0.000 0.271 243 S C -0.830 173.531 174.600 -0.399 0.000 1.148 243 S CA -0.146 58.084 58.200 0.050 0.000 0.914 243 S CB 1.523 64.799 63.200 0.128 0.000 1.096 243 S HN 0.786 nan 8.310 nan 0.000 0.471 244 N N 2.365 120.613 118.700 -0.754 0.000 2.595 244 N HA 0.145 4.882 4.740 -0.005 0.000 0.291 244 N C -0.830 174.250 175.510 -0.716 0.000 1.706 244 N CA -0.496 51.663 53.050 -1.486 0.000 0.867 244 N CB -0.226 37.437 38.487 -1.373 0.000 1.414 244 N HN 0.740 nan 8.380 nan 0.000 0.492 245 H N -1.257 117.619 119.070 -0.323 0.000 2.524 245 H HA 0.533 5.086 4.556 -0.005 0.000 0.353 245 H C -0.902 174.482 175.328 0.094 0.000 1.136 245 H CA -0.710 55.319 56.048 -0.032 0.000 1.193 245 H CB 1.966 31.707 29.762 -0.034 0.000 1.558 245 H HN 0.075 nan 8.280 nan 0.000 0.515 246 R N 2.895 123.463 120.500 0.114 0.000 2.404 246 R HA 0.313 4.650 4.340 -0.005 0.000 0.291 246 R C -2.540 173.729 176.300 -0.051 0.000 1.025 246 R CA -1.687 54.405 56.100 -0.014 0.000 0.991 246 R CB 0.786 31.124 30.300 0.064 0.000 1.053 246 R HN 0.446 nan 8.270 nan 0.000 0.479 247 P HA 0.143 nan 4.420 nan 0.000 0.272 247 P C -2.590 174.653 177.300 -0.094 0.000 1.230 247 P CA -1.375 61.674 63.100 -0.085 0.000 0.788 247 P CB -0.042 31.583 31.700 -0.126 0.000 0.949 248 P HA 0.086 nan 4.420 nan 0.000 0.269 248 P C -0.459 176.777 177.300 -0.106 0.000 1.209 248 P CA 0.323 63.351 63.100 -0.119 0.000 0.776 248 P CB 0.363 31.999 31.700 -0.107 0.000 0.876 249 Q N 2.031 121.765 119.800 -0.110 0.000 2.297 249 Q HA 0.461 4.798 4.340 -0.005 0.000 0.268 249 Q C -2.342 173.612 176.000 -0.076 0.000 1.045 249 Q CA -2.375 53.382 55.803 -0.077 0.000 0.861 249 Q CB 0.392 29.102 28.738 -0.047 0.000 1.344 249 Q HN 0.306 nan 8.270 nan 0.000 0.452 250 P HA 0.079 nan 4.420 nan 0.000 0.267 250 P C 0.554 177.828 177.300 -0.042 0.000 1.205 250 P CA 0.156 63.227 63.100 -0.049 0.000 0.765 250 P CB 0.620 32.300 31.700 -0.033 0.000 0.828 251 L N 2.374 123.563 121.223 -0.056 0.000 2.141 251 L HA -0.106 4.231 4.340 -0.005 0.000 0.209 251 L C 1.118 177.984 176.870 -0.007 0.000 1.094 251 L CA 0.917 55.729 54.840 -0.046 0.000 0.763 251 L CB -0.632 41.385 42.059 -0.069 0.000 0.908 251 L HN 0.515 nan 8.230 nan 0.000 0.437 252 K N 0.149 120.543 120.400 -0.010 0.000 3.156 252 K HA -0.272 4.045 4.320 -0.005 0.000 0.266 252 K C 0.876 177.483 176.600 0.012 0.000 0.966 252 K CA 0.216 56.504 56.287 0.002 0.000 0.719 252 K CB -1.804 30.702 32.500 0.010 0.000 1.333 252 K HN 0.672 nan 8.250 nan 0.000 0.468 253 G N -0.424 108.380 108.800 0.008 0.000 2.232 253 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.226 253 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.226 253 G C 0.152 175.069 174.900 0.028 0.000 0.996 253 G CA 0.166 45.276 45.100 0.016 0.000 0.626 253 G HN 0.351 nan 8.290 nan 0.000 0.509 254 R N 0.818 121.341 120.500 0.038 0.000 2.679 254 R HA 0.447 4.784 4.340 -0.005 0.000 0.268 254 R C 0.046 176.377 176.300 0.051 0.000 1.044 254 R CA 0.197 56.336 56.100 0.066 0.000 1.105 254 R CB 0.387 30.752 30.300 0.107 0.000 0.989 254 R HN 0.048 nan 8.270 nan 0.000 0.447 255 K N 1.542 121.989 120.400 0.078 0.000 2.156 255 K HA 0.376 4.693 4.320 -0.005 0.000 0.254 255 K C -0.770 175.898 176.600 0.113 0.000 0.950 255 K CA -0.785 55.542 56.287 0.068 0.000 0.849 255 K CB 2.217 34.755 32.500 0.063 0.000 1.100 255 K HN 0.221 nan 8.250 nan 0.000 0.434 256 V N 3.345 123.313 119.914 0.090 0.000 2.417 256 V HA 0.420 4.536 4.120 -0.005 0.000 0.291 256 V C 0.216 176.414 176.094 0.174 0.000 1.024 256 V CA -0.843 61.548 62.300 0.151 0.000 0.861 256 V CB 1.397 33.247 31.823 0.045 0.000 0.985 256 V HN 0.563 nan 8.190 nan 0.000 0.436 257 R N 2.535 123.172 120.500 0.227 0.000 2.668 257 R HA 0.868 5.204 4.340 -0.005 0.000 0.279 257 R C -0.457 175.976 176.300 0.221 0.000 0.976 257 R CA -0.542 55.661 56.100 0.171 0.000 0.978 257 R CB 2.049 32.419 30.300 0.117 0.000 1.133 257 R HN 0.789 nan 8.270 nan 0.000 0.484 258 A N 0.336 123.197 122.820 0.069 0.000 2.365 258 A HA 0.317 4.634 4.320 -0.005 0.000 0.318 258 A C 0.468 177.936 177.584 -0.193 0.000 1.091 258 A CA -0.702 51.248 52.037 -0.145 0.000 0.763 258 A CB 1.480 20.200 19.000 -0.466 0.000 1.248 258 A HN 0.808 nan 8.150 nan 0.000 0.442 259 S N 0.453 115.949 115.700 -0.339 0.000 2.593 259 S HA 0.377 4.844 4.470 -0.005 0.000 0.217 259 S C 0.107 174.810 174.600 0.172 0.000 0.966 259 S CA 0.253 58.298 58.200 -0.259 0.000 0.914 259 S CB -0.857 61.796 63.200 -0.911 0.000 0.776 259 S HN 1.239 nan 8.310 nan 0.000 0.523 260 F N -0.006 119.977 119.950 0.055 0.000 2.664 260 F HA 0.840 5.363 4.527 -0.005 0.000 0.317 260 F C -0.485 175.262 175.800 -0.088 0.000 1.108 260 F CA -1.256 56.738 58.000 -0.011 0.000 0.957 260 F CB 0.750 39.653 39.000 -0.162 0.000 1.365 260 F HN 0.205 nan 8.300 nan 0.000 0.475 261 H N 0.000 118.834 119.070 -0.393 0.000 2.539 261 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 261 H CA 0.000 55.788 56.048 -0.434 0.000 1.023 261 H CB 0.000 29.253 29.762 -0.849 0.000 1.292 261 H HN 0.000 nan 8.280 nan 0.000 0.496