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 2xlk_1_B DATA FIRST_RESID -1 DATA SEQUENCE FTMDHYLDIR LRPDXXXPPA QLMCVLFGKL HQALVAQGGD RIGVSFPDLD DATA SEQUENCE ESRSRLGERL RIHASADDLR ALLARPWLEG LRDHLQFGEP AVVPHPTPYR DATA SEQUENCE QVSRVQAKSN PERLRRRLMR RHDLSEEEAR KRIPDXXXXX LDLPFVTLRS DATA SEQUENCE QSTGQHFRLF IRHGPLQVTA EEGGFTCYGL SKGGFVPWF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.860 175.800 0.100 0.000 0.967 -1 F CA 0.000 58.029 58.000 0.049 0.000 1.383 -1 F CB 0.000 39.034 39.000 0.057 0.000 1.145 0 T N 1.016 115.217 114.554 -0.589 0.000 3.054 0 T HA 0.153 4.661 4.350 0.264 0.000 0.259 0 T C 0.946 175.382 174.700 -0.440 0.000 1.092 0 T CA 0.493 62.371 62.100 -0.370 0.000 1.121 0 T CB -0.045 68.706 68.868 -0.195 0.000 0.912 0 T HN 0.508 nan 8.240 nan 0.000 0.489 1 M N 3.841 122.889 119.600 -0.920 0.000 3.561 1 M HA 0.227 4.865 4.480 0.264 0.000 0.230 1 M C -0.040 176.241 176.300 -0.031 0.000 1.387 1 M CA -0.378 54.696 55.300 -0.376 0.000 1.570 1 M CB 0.211 32.679 32.600 -0.220 0.000 1.057 1 M HN 0.228 nan 8.290 nan 0.000 0.607 2 D N -1.963 118.507 120.400 0.117 0.000 2.402 2 D HA 0.080 4.878 4.640 0.264 0.000 0.216 2 D C -0.091 176.389 176.300 0.300 0.000 1.128 2 D CA 0.037 54.214 54.000 0.295 0.000 0.833 2 D CB 0.026 40.970 40.800 0.240 0.000 0.971 2 D HN 0.294 nan 8.370 nan 0.000 0.503 3 H N -0.338 118.858 119.070 0.209 0.000 2.710 3 H HA 0.638 5.352 4.556 0.263 0.000 0.361 3 H C -0.897 174.623 175.328 0.320 0.000 1.175 3 H CA -0.769 55.412 56.048 0.222 0.000 1.206 3 H CB 1.363 31.181 29.762 0.095 0.000 1.750 3 H HN 0.116 nan 8.280 nan 0.000 0.553 4 Y N -0.148 120.259 120.300 0.178 0.000 2.656 4 Y HA 0.573 5.280 4.550 0.262 0.000 0.334 4 Y C -2.422 173.519 175.900 0.068 0.000 1.179 4 Y CA -1.375 56.769 58.100 0.074 0.000 1.050 4 Y CB 1.141 39.629 38.460 0.047 0.000 1.308 4 Y HN 0.577 nan 8.280 nan 0.000 0.456 5 L N 2.710 123.909 121.223 -0.040 0.000 2.410 5 L HA 0.625 5.123 4.340 0.264 0.000 0.270 5 L C -1.783 175.128 176.870 0.069 0.000 0.983 5 L CA -0.361 54.423 54.840 -0.093 0.000 0.822 5 L CB 1.950 44.028 42.059 0.031 0.000 1.285 5 L HN 0.758 nan 8.230 nan 0.000 0.409 6 D N 5.235 125.678 120.400 0.072 0.000 2.198 6 D HA 0.521 5.320 4.640 0.264 0.000 0.245 6 D C -0.524 175.795 176.300 0.031 0.000 1.079 6 D CA 0.439 54.489 54.000 0.084 0.000 0.854 6 D CB 1.713 42.583 40.800 0.115 0.000 1.148 6 D HN 0.424 nan 8.370 nan 0.000 0.456 7 I N 2.459 123.017 120.570 -0.020 0.000 2.389 7 I HA 0.365 4.693 4.170 0.264 0.000 0.288 7 I C 0.295 176.323 176.117 -0.148 0.000 0.999 7 I CA -0.711 60.493 61.300 -0.160 0.000 1.129 7 I CB 1.511 39.444 38.000 -0.112 0.000 1.288 7 I HN -0.036 nan 8.210 nan 0.000 0.444 8 R N 5.730 126.105 120.500 -0.210 0.000 2.589 8 R HA 0.651 5.149 4.340 0.264 0.000 0.293 8 R C -0.928 175.289 176.300 -0.137 0.000 0.963 8 R CA -0.947 55.078 56.100 -0.126 0.000 0.905 8 R CB 2.133 32.379 30.300 -0.091 0.000 1.144 8 R HN 0.491 nan 8.270 nan 0.000 0.459 9 L N 2.896 124.079 121.223 -0.066 0.000 2.439 9 L HA 0.326 4.824 4.340 0.264 0.000 0.269 9 L C 0.552 177.400 176.870 -0.036 0.000 1.179 9 L CA 0.011 54.826 54.840 -0.041 0.000 0.828 9 L CB 0.340 42.396 42.059 -0.004 0.000 1.106 9 L HN 0.410 nan 8.230 nan 0.000 0.467 10 R N 2.201 122.693 120.500 -0.014 0.000 2.604 10 R HA 0.452 4.950 4.340 0.264 0.000 0.287 10 R C -2.294 174.027 176.300 0.035 0.000 0.970 10 R CA -1.866 54.232 56.100 -0.004 0.000 0.946 10 R CB 1.114 31.400 30.300 -0.024 0.000 1.127 10 R HN 0.360 nan 8.270 nan 0.000 0.473 11 P HA -0.004 nan 4.420 nan 0.000 0.269 11 P C -0.839 176.505 177.300 0.073 0.000 1.211 11 P CA 0.336 63.456 63.100 0.032 0.000 0.781 11 P CB 0.521 32.229 31.700 0.014 0.000 0.877 17 P HA -0.176 nan 4.420 nan 0.000 0.215 17 P C 1.369 178.651 177.300 -0.029 0.000 1.157 17 P CA 2.478 65.568 63.100 -0.017 0.000 0.874 17 P CB -0.204 31.483 31.700 -0.021 0.000 0.790 18 A N -0.330 122.460 122.820 -0.051 0.000 1.883 18 A HA -0.296 4.182 4.320 0.264 0.000 0.217 18 A C 2.416 179.968 177.584 -0.053 0.000 1.186 18 A CA 2.037 54.026 52.037 -0.081 0.000 0.624 18 A CB -1.511 17.426 19.000 -0.105 0.000 0.822 18 A HN 0.229 nan 8.150 nan 0.000 0.444 19 Q N -1.165 118.616 119.800 -0.032 0.000 2.119 19 Q HA -0.148 4.350 4.340 0.264 0.000 0.201 19 Q C 1.964 177.963 176.000 -0.001 0.000 0.972 19 Q CA 1.506 57.300 55.803 -0.015 0.000 0.847 19 Q CB -0.193 28.535 28.738 -0.017 0.000 0.903 19 Q HN 0.530 nan 8.270 nan 0.000 0.433 20 L N 0.240 121.459 121.223 -0.007 0.000 2.056 20 L HA -0.121 4.377 4.340 0.264 0.000 0.207 20 L C 2.242 179.141 176.870 0.049 0.000 1.078 20 L CA 1.734 56.575 54.840 0.003 0.000 0.749 20 L CB -0.561 41.494 42.059 -0.007 0.000 0.901 20 L HN 0.360 nan 8.230 nan 0.000 0.433 21 M N -1.130 118.500 119.600 0.050 0.000 2.159 21 M HA -0.204 4.434 4.480 0.264 0.000 0.263 21 M C 2.345 178.734 176.300 0.149 0.000 1.063 21 M CA 1.845 57.208 55.300 0.105 0.000 1.110 21 M CB -0.853 31.788 32.600 0.067 0.000 1.374 21 M HN 0.361 nan 8.290 nan 0.000 0.411 22 C N -1.218 118.131 119.300 0.083 0.000 2.429 22 C HA -0.104 4.514 4.460 0.264 0.000 0.277 22 C C 2.676 177.772 174.990 0.176 0.000 1.262 22 C CA 1.004 60.089 59.018 0.112 0.000 1.733 22 C CB -1.204 26.563 27.740 0.045 0.000 2.010 22 C HN 0.475 nan 8.230 nan 0.000 0.483 23 V N 0.984 120.975 119.914 0.129 0.000 2.295 23 V HA -0.210 4.068 4.120 0.264 0.000 0.246 23 V C 2.388 178.594 176.094 0.188 0.000 1.049 23 V CA 2.062 64.441 62.300 0.131 0.000 1.024 23 V CB -0.861 31.006 31.823 0.073 0.000 0.648 23 V HN 0.511 nan 8.190 nan 0.000 0.447 24 L N -0.357 120.986 121.223 0.201 0.000 2.012 24 L HA -0.179 4.319 4.340 0.264 0.000 0.210 24 L C 2.162 179.242 176.870 0.350 0.000 1.073 24 L CA 2.099 57.094 54.840 0.258 0.000 0.748 24 L CB -0.880 41.313 42.059 0.223 0.000 0.891 24 L HN 0.306 nan 8.230 nan 0.000 0.431 25 F N 0.267 120.344 119.950 0.212 0.000 2.171 25 F HA -0.015 4.665 4.527 0.256 0.000 0.300 25 F C 2.192 178.141 175.800 0.248 0.000 1.090 25 F CA 1.514 59.657 58.000 0.239 0.000 1.293 25 F CB -0.756 38.384 39.000 0.232 0.000 1.013 25 F HN 0.164 nan 8.300 nan 0.000 0.486 26 G N 0.060 109.051 108.800 0.319 0.000 2.408 26 G HA2 -0.202 3.916 3.960 0.264 0.000 0.217 26 G HA3 -0.202 3.916 3.960 0.264 0.000 0.217 26 G C 1.799 176.813 174.900 0.191 0.000 1.150 26 G CA 0.466 45.714 45.100 0.248 0.000 0.776 26 G HN 0.131 nan 8.290 nan 0.000 0.542 27 K N 0.027 120.558 120.400 0.217 0.000 2.057 27 K HA 0.015 4.493 4.320 0.264 0.000 0.207 27 K C 2.378 179.089 176.600 0.185 0.000 1.049 27 K CA 0.590 57.036 56.287 0.264 0.000 0.931 27 K CB -0.763 31.972 32.500 0.392 0.000 0.714 27 K HN 0.356 nan 8.250 nan 0.000 0.440 28 L N 0.973 122.256 121.223 0.100 0.000 2.017 28 L HA -0.203 4.295 4.340 0.264 0.000 0.208 28 L C 2.455 179.110 176.870 -0.359 0.000 1.073 28 L CA 2.048 56.684 54.840 -0.341 0.000 0.745 28 L CB -0.870 41.035 42.059 -0.257 0.000 0.894 28 L HN 0.299 nan 8.230 nan 0.000 0.432 29 H N -0.551 118.321 119.070 -0.331 0.000 2.319 29 H HA -0.196 4.457 4.556 0.162 0.000 0.299 29 H C 2.166 177.327 175.328 -0.279 0.000 1.092 29 H CA 2.416 58.251 56.048 -0.356 0.000 1.302 29 H CB -0.122 29.457 29.762 -0.305 0.000 1.373 29 H HN 0.557 nan 8.280 nan 0.000 0.497 30 Q N -0.293 119.319 119.800 -0.313 0.000 2.061 30 Q HA -0.153 4.345 4.340 0.264 0.000 0.204 30 Q C 2.603 178.420 176.000 -0.304 0.000 0.984 30 Q CA 1.388 57.013 55.803 -0.296 0.000 0.846 30 Q CB -0.228 28.462 28.738 -0.080 0.000 0.902 30 Q HN 0.634 nan 8.270 nan 0.000 0.421 31 A N 0.918 123.541 122.820 -0.327 0.000 1.902 31 A HA -0.138 4.340 4.320 0.264 0.000 0.217 31 A C 2.085 179.430 177.584 -0.399 0.000 1.181 31 A CA 1.067 52.857 52.037 -0.412 0.000 0.623 31 A CB -0.606 17.882 19.000 -0.854 0.000 0.818 31 A HN 0.271 nan 8.150 nan 0.000 0.443 32 L N -0.662 120.306 121.223 -0.424 0.000 2.093 32 L HA -0.127 4.371 4.340 0.264 0.000 0.208 32 L C 2.487 179.187 176.870 -0.284 0.000 1.085 32 L CA 0.870 55.514 54.840 -0.326 0.000 0.755 32 L CB -0.649 41.238 42.059 -0.286 0.000 0.904 32 L HN 0.224 nan 8.230 nan 0.000 0.435 33 V N 0.362 120.048 119.914 -0.380 0.000 2.343 33 V HA -0.298 3.980 4.120 0.264 0.000 0.247 33 V C 2.797 178.767 176.094 -0.207 0.000 1.051 33 V CA 1.860 63.970 62.300 -0.318 0.000 1.036 33 V CB -0.822 30.736 31.823 -0.442 0.000 0.654 33 V HN 0.478 nan 8.190 nan 0.000 0.451 34 A N 0.809 123.507 122.820 -0.203 0.000 1.902 34 A HA -0.292 4.187 4.320 0.264 0.000 0.217 34 A C 2.185 179.701 177.584 -0.115 0.000 1.181 34 A CA 2.078 54.033 52.037 -0.136 0.000 0.623 34 A CB -0.483 18.446 19.000 -0.118 0.000 0.818 34 A HN 0.742 nan 8.150 nan 0.000 0.443 35 Q N -1.841 117.877 119.800 -0.137 0.000 2.172 35 Q HA 0.304 4.802 4.340 0.264 0.000 0.200 35 Q C 1.309 177.257 176.000 -0.087 0.000 0.964 35 Q CA 1.487 57.225 55.803 -0.108 0.000 0.855 35 Q CB -0.713 27.950 28.738 -0.125 0.000 0.918 35 Q HN 1.121 nan 8.270 nan 0.000 0.444 36 G N -0.471 108.271 108.800 -0.097 0.000 2.162 36 G HA2 -0.243 3.875 3.960 0.264 0.000 0.260 36 G HA3 -0.243 3.875 3.960 0.264 0.000 0.260 36 G C 0.377 175.250 174.900 -0.045 0.000 0.976 36 G CA -0.038 45.021 45.100 -0.069 0.000 0.655 36 G HN 0.846 nan 8.290 nan 0.000 0.533 37 G N -0.244 108.527 108.800 -0.047 0.000 2.543 37 G HA2 0.547 4.665 3.960 0.264 0.000 0.290 37 G HA3 0.547 4.665 3.960 0.264 0.000 0.290 37 G C 0.351 175.260 174.900 0.014 0.000 1.310 37 G CA 0.569 45.658 45.100 -0.017 0.000 1.025 37 G HN 0.724 nan 8.290 nan 0.000 0.502 38 D N -2.021 118.412 120.400 0.056 0.000 2.692 38 D HA 0.105 4.903 4.640 0.264 0.000 0.290 38 D C 0.535 176.975 176.300 0.233 0.000 1.455 38 D CA -0.385 53.694 54.000 0.131 0.000 0.796 38 D CB 0.372 41.243 40.800 0.118 0.000 1.131 38 D HN 0.172 nan 8.370 nan 0.000 0.467 39 R N 0.584 121.161 120.500 0.128 0.000 2.659 39 R HA 0.404 4.902 4.340 0.264 0.000 0.418 39 R C -0.181 176.051 176.300 -0.114 0.000 1.076 39 R CA -0.234 55.927 56.100 0.102 0.000 1.093 39 R CB 0.938 31.275 30.300 0.062 0.000 1.400 39 R HN 0.249 nan 8.270 nan 0.000 0.583 40 I N 0.320 120.796 120.570 -0.157 0.000 2.389 40 I HA 0.435 4.764 4.170 0.264 0.000 0.288 40 I C 0.463 176.356 176.117 -0.374 0.000 0.999 40 I CA -0.801 60.358 61.300 -0.236 0.000 1.129 40 I CB 2.186 40.103 38.000 -0.139 0.000 1.288 40 I HN -0.011 nan 8.210 nan 0.000 0.444 41 G N 4.948 113.459 108.800 -0.481 0.000 2.511 41 G HA2 0.744 4.862 3.960 0.264 0.000 0.318 41 G HA3 0.744 4.862 3.960 0.264 0.000 0.318 41 G C -0.821 174.128 174.900 0.081 0.000 1.210 41 G CA -0.564 44.302 45.100 -0.390 0.000 0.969 41 G HN 0.494 nan 8.290 nan 0.000 0.484 42 V N -1.442 118.599 119.914 0.212 0.000 2.960 42 V HA 0.967 5.245 4.120 0.264 0.000 0.315 42 V C -0.039 176.221 176.094 0.277 0.000 1.087 42 V CA -0.367 62.075 62.300 0.237 0.000 0.982 42 V CB 1.364 33.292 31.823 0.174 0.000 1.039 42 V HN 1.419 nan 8.190 nan 0.000 0.437 43 S N 1.239 117.062 115.700 0.205 0.000 2.638 43 S HA 0.836 5.464 4.470 0.264 0.000 0.274 43 S C -1.368 173.264 174.600 0.055 0.000 1.157 43 S CA -0.625 57.781 58.200 0.343 0.000 0.826 43 S CB 1.887 65.435 63.200 0.579 0.000 1.139 43 S HN 0.763 nan 8.310 nan 0.000 0.474 44 F N 1.120 121.429 119.950 0.599 0.000 2.564 44 F HA 0.469 5.149 4.527 0.255 0.000 0.368 44 F C -2.285 173.617 175.800 0.171 0.000 1.127 44 F CA -1.917 56.249 58.000 0.275 0.000 1.170 44 F CB 2.053 41.182 39.000 0.215 0.000 1.397 44 F HN 0.383 nan 8.300 nan 0.000 0.493 45 P HA -0.030 nan 4.420 nan 0.000 0.233 45 P C 0.411 177.659 177.300 -0.086 0.000 1.167 45 P CA 1.002 63.963 63.100 -0.231 0.000 0.770 45 P CB 0.344 31.725 31.700 -0.532 0.000 0.837 46 D N -0.716 119.697 120.400 0.021 0.000 2.427 46 D HA 0.081 4.879 4.640 0.264 0.000 0.224 46 D C 0.554 176.886 176.300 0.053 0.000 1.157 46 D CA -0.359 53.656 54.000 0.024 0.000 0.828 46 D CB -0.289 40.515 40.800 0.006 0.000 0.974 46 D HN 0.085 nan 8.370 nan 0.000 0.498 47 L N 1.574 122.850 121.223 0.088 0.000 2.573 47 L HA -0.010 4.488 4.340 0.264 0.000 0.290 47 L C 0.009 176.872 176.870 -0.012 0.000 1.247 47 L CA 0.747 55.583 54.840 -0.006 0.000 0.876 47 L CB 0.513 42.483 42.059 -0.149 0.000 1.123 47 L HN -0.193 nan 8.230 nan 0.000 0.505 48 D N 3.324 123.695 120.400 -0.047 0.000 2.404 48 D HA 0.151 4.949 4.640 0.264 0.000 0.267 48 D C 0.549 176.818 176.300 -0.052 0.000 1.194 48 D CA -0.222 53.757 54.000 -0.036 0.000 0.910 48 D CB 0.637 41.419 40.800 -0.029 0.000 1.090 48 D HN 0.647 nan 8.370 nan 0.000 0.511 49 E N 0.527 120.693 120.200 -0.056 0.000 2.265 49 E HA -0.134 4.374 4.350 0.264 0.000 0.196 49 E C 1.455 178.037 176.600 -0.030 0.000 0.996 49 E CA 0.585 56.955 56.400 -0.049 0.000 0.832 49 E CB 0.217 29.885 29.700 -0.053 0.000 0.756 49 E HN 0.449 nan 8.360 nan 0.000 0.491 50 S N 0.039 115.723 115.700 -0.025 0.000 2.607 50 S HA 0.007 4.636 4.470 0.264 0.000 0.224 50 S C 1.378 175.969 174.600 -0.015 0.000 0.969 50 S CA 0.230 58.420 58.200 -0.017 0.000 0.927 50 S CB 0.107 63.299 63.200 -0.012 0.000 0.772 50 S HN 0.133 nan 8.310 nan 0.000 0.533 51 R N -0.351 120.137 120.500 -0.021 0.000 2.504 51 R HA 0.267 4.766 4.340 0.264 0.000 0.396 51 R C -0.219 176.065 176.300 -0.026 0.000 0.896 51 R CA 0.358 56.447 56.100 -0.020 0.000 1.152 51 R CB 0.422 30.708 30.300 -0.024 0.000 1.681 51 R HN 0.291 nan 8.270 nan 0.000 0.537 52 S N 1.461 117.145 115.700 -0.026 0.000 3.631 52 S HA -0.196 4.432 4.470 0.264 0.000 0.366 52 S C -0.255 174.276 174.600 -0.114 0.000 0.993 52 S CA 0.980 59.161 58.200 -0.032 0.000 1.167 52 S CB -0.894 62.330 63.200 0.040 0.000 0.909 52 S HN 0.364 nan 8.310 nan 0.000 0.478 53 R N -0.248 120.180 120.500 -0.121 0.000 2.494 53 R HA 0.492 4.990 4.340 0.264 0.000 0.305 53 R C 1.121 177.315 176.300 -0.175 0.000 0.959 53 R CA -0.792 55.211 56.100 -0.162 0.000 0.864 53 R CB 0.731 30.967 30.300 -0.106 0.000 1.159 53 R HN 0.185 nan 8.270 nan 0.000 0.446 54 L N 1.675 122.750 121.223 -0.246 0.000 2.313 54 L HA 0.117 4.616 4.340 0.264 0.000 0.214 54 L C 1.126 177.967 176.870 -0.047 0.000 1.119 54 L CA 0.927 55.605 54.840 -0.270 0.000 0.809 54 L CB -0.343 41.386 42.059 -0.551 0.000 0.933 54 L HN 1.026 nan 8.230 nan 0.000 0.449 55 G N 0.514 109.288 108.800 -0.043 0.000 2.728 55 G HA2 -0.236 3.882 3.960 0.264 0.000 0.294 55 G HA3 -0.236 3.882 3.960 0.264 0.000 0.294 55 G C -0.047 174.885 174.900 0.052 0.000 1.342 55 G CA -0.275 44.833 45.100 0.014 0.000 0.866 55 G HN 0.300 nan 8.290 nan 0.000 0.534 56 E N -0.283 119.945 120.200 0.046 0.000 2.558 56 E HA 0.177 4.685 4.350 0.264 0.000 0.205 56 E C 0.876 177.502 176.600 0.043 0.000 1.006 56 E CA -0.219 56.205 56.400 0.041 0.000 0.961 56 E CB 0.746 30.451 29.700 0.008 0.000 1.044 56 E HN 0.455 nan 8.360 nan 0.000 0.465 57 R N 1.767 122.309 120.500 0.070 0.000 2.439 57 R HA 0.341 4.839 4.340 0.264 0.000 0.310 57 R C -1.503 174.817 176.300 0.033 0.000 0.955 57 R CA -0.752 55.364 56.100 0.027 0.000 0.853 57 R CB 0.964 31.255 30.300 -0.014 0.000 1.171 57 R HN -0.009 nan 8.270 nan 0.000 0.449 58 L N 4.498 125.708 121.223 -0.021 0.000 2.296 58 L HA 0.501 4.999 4.340 0.264 0.000 0.286 58 L C -0.689 176.110 176.870 -0.118 0.000 1.023 58 L CA -0.263 54.487 54.840 -0.150 0.000 0.812 58 L CB 1.266 43.303 42.059 -0.038 0.000 1.223 58 L HN 0.614 nan 8.230 nan 0.000 0.421 59 R N 5.532 125.921 120.500 -0.185 0.000 2.338 59 R HA 0.636 5.135 4.340 0.264 0.000 0.317 59 R C -1.264 174.945 176.300 -0.153 0.000 0.968 59 R CA -0.537 55.474 56.100 -0.148 0.000 0.849 59 R CB 0.842 30.994 30.300 -0.246 0.000 1.128 59 R HN 0.771 nan 8.270 nan 0.000 0.448 60 I N 4.393 124.907 120.570 -0.093 0.000 2.359 60 I HA 0.301 4.629 4.170 0.264 0.000 0.294 60 I C -0.085 175.977 176.117 -0.091 0.000 0.987 60 I CA -0.736 60.542 61.300 -0.035 0.000 1.225 60 I CB 1.425 39.460 38.000 0.058 0.000 1.366 60 I HN 0.510 nan 8.210 nan 0.000 0.466 61 H N 5.002 124.118 119.070 0.076 0.000 2.495 61 H HA 0.841 5.553 4.556 0.261 0.000 0.348 61 H C -0.630 174.700 175.328 0.003 0.000 1.113 61 H CA -0.682 55.434 56.048 0.114 0.000 1.195 61 H CB 2.183 32.014 29.762 0.114 0.000 1.521 61 H HN 0.767 nan 8.280 nan 0.000 0.509 62 A N 1.733 124.652 122.820 0.165 0.000 2.515 62 A HA 0.383 4.861 4.320 0.264 0.000 0.292 62 A C -0.331 177.285 177.584 0.054 0.000 1.065 62 A CA -0.450 51.610 52.037 0.039 0.000 0.641 62 A CB 0.589 19.585 19.000 -0.006 0.000 1.306 62 A HN 0.684 nan 8.150 nan 0.000 0.441 63 S N 0.238 115.923 115.700 -0.026 0.000 2.587 63 S HA 0.459 5.087 4.470 0.264 0.000 0.260 63 S C 1.462 175.971 174.600 -0.151 0.000 1.353 63 S CA 0.357 58.522 58.200 -0.057 0.000 0.995 63 S CB 0.841 63.992 63.200 -0.081 0.000 0.912 63 S HN 2.245 nan 8.310 nan 0.000 0.568 64 A N 1.253 123.836 122.820 -0.395 0.000 1.865 64 A HA -0.136 4.342 4.320 0.264 0.000 0.217 64 A C 1.843 179.263 177.584 -0.273 0.000 1.191 64 A CA 1.939 53.584 52.037 -0.652 0.000 0.623 64 A CB -1.290 17.234 19.000 -0.794 0.000 0.826 64 A HN 0.890 nan 8.150 nan 0.000 0.444 65 D N 0.048 120.340 120.400 -0.181 0.000 2.117 65 D HA -0.109 4.689 4.640 0.264 0.000 0.197 65 D C 1.368 177.620 176.300 -0.081 0.000 0.987 65 D CA 1.437 55.373 54.000 -0.108 0.000 0.829 65 D CB -0.420 40.333 40.800 -0.079 0.000 0.961 65 D HN 0.398 nan 8.370 nan 0.000 0.460 66 D N -0.072 120.281 120.400 -0.077 0.000 2.149 66 D HA -0.084 4.714 4.640 0.264 0.000 0.201 66 D C 2.112 178.383 176.300 -0.049 0.000 0.972 66 D CA 0.175 54.140 54.000 -0.059 0.000 0.835 66 D CB -0.224 40.543 40.800 -0.056 0.000 0.966 66 D HN 0.115 nan 8.370 nan 0.000 0.476 67 L N 1.020 122.216 121.223 -0.044 0.000 2.056 67 L HA -0.065 4.433 4.340 0.264 0.000 0.207 67 L C 2.245 179.112 176.870 -0.005 0.000 1.078 67 L CA 1.571 56.406 54.840 -0.009 0.000 0.749 67 L CB -0.369 41.700 42.059 0.017 0.000 0.901 67 L HN -0.152 nan 8.230 nan 0.000 0.433 68 R N -0.602 119.878 120.500 -0.034 0.000 2.081 68 R HA -0.167 4.332 4.340 0.264 0.000 0.235 68 R C 2.153 178.448 176.300 -0.008 0.000 1.131 68 R CA 1.469 57.554 56.100 -0.025 0.000 0.960 68 R CB -0.399 29.873 30.300 -0.047 0.000 0.856 68 R HN 0.497 nan 8.270 nan 0.000 0.436 69 A N 1.158 123.965 122.820 -0.020 0.000 1.902 69 A HA -0.175 4.303 4.320 0.264 0.000 0.217 69 A C 2.049 179.632 177.584 -0.000 0.000 1.181 69 A CA 1.325 53.352 52.037 -0.016 0.000 0.623 69 A CB -0.651 18.329 19.000 -0.032 0.000 0.818 69 A HN 0.400 nan 8.150 nan 0.000 0.443 70 L N -0.259 120.959 121.223 -0.009 0.000 2.046 70 L HA -0.088 4.410 4.340 0.264 0.000 0.208 70 L C 2.121 179.097 176.870 0.177 0.000 1.077 70 L CA 1.734 56.568 54.840 -0.010 0.000 0.747 70 L CB -0.413 41.604 42.059 -0.070 0.000 0.896 70 L HN 0.398 nan 8.230 nan 0.000 0.432 71 L N -0.880 120.449 121.223 0.177 0.000 2.395 71 L HA 0.005 4.503 4.340 0.264 0.000 0.218 71 L C 2.499 179.441 176.870 0.120 0.000 1.130 71 L CA 0.631 55.602 54.840 0.218 0.000 0.826 71 L CB -0.755 41.361 42.059 0.095 0.000 0.941 71 L HN 0.349 nan 8.230 nan 0.000 0.451 72 A N 0.343 123.213 122.820 0.083 0.000 2.015 72 A HA -0.069 4.409 4.320 0.264 0.000 0.219 72 A C 1.246 178.869 177.584 0.065 0.000 1.163 72 A CA 0.498 52.559 52.037 0.041 0.000 0.646 72 A CB -0.258 18.753 19.000 0.019 0.000 0.806 72 A HN 0.311 nan 8.150 nan 0.000 0.448 73 R N 0.223 120.809 120.500 0.145 0.000 2.539 73 R HA 0.281 4.779 4.340 0.264 0.000 0.275 73 R C -2.199 174.222 176.300 0.202 0.000 1.077 73 R CA -1.487 54.719 56.100 0.177 0.000 1.097 73 R CB 0.115 30.538 30.300 0.205 0.000 1.018 73 R HN 0.114 nan 8.270 nan 0.000 0.483 74 P HA -0.022 nan 4.420 nan 0.000 0.243 74 P C 0.332 177.651 177.300 0.033 0.000 1.668 74 P CA -0.028 63.082 63.100 0.016 0.000 0.898 74 P CB -0.217 31.489 31.700 0.010 0.000 1.637 75 W N -1.281 120.012 121.300 -0.013 0.000 2.699 75 W HA 0.031 4.858 4.660 0.278 0.000 0.249 75 W C -0.028 176.506 176.519 0.026 0.000 1.280 75 W CA -0.044 57.301 57.345 -0.000 0.000 1.345 75 W CB -1.036 28.417 29.460 -0.011 0.000 1.128 75 W HN -0.094 nan 8.180 nan 0.000 0.642 76 L N 1.160 122.027 121.223 -0.593 0.000 2.388 76 L HA 0.210 4.708 4.340 0.264 0.000 0.209 76 L C 1.134 177.882 176.870 -0.203 0.000 1.061 76 L CA 0.543 55.068 54.840 -0.524 0.000 0.834 76 L CB -1.163 40.426 42.059 -0.783 0.000 1.029 76 L HN -0.227 nan 8.230 nan 0.000 0.473 77 E N 0.428 120.520 120.200 -0.180 0.000 2.694 77 E HA 0.194 4.702 4.350 0.264 0.000 0.250 77 E C 1.002 177.585 176.600 -0.028 0.000 0.963 77 E CA 1.117 57.466 56.400 -0.086 0.000 0.949 77 E CB 0.180 29.833 29.700 -0.077 0.000 0.911 77 E HN 0.445 nan 8.360 nan 0.000 0.500 78 G N 2.913 111.716 108.800 0.005 0.000 2.541 78 G HA2 -0.245 3.873 3.960 0.264 0.000 0.201 78 G HA3 -0.245 3.873 3.960 0.264 0.000 0.201 78 G C 0.781 175.724 174.900 0.073 0.000 1.026 78 G CA -0.023 45.098 45.100 0.036 0.000 0.687 78 G HN 0.495 nan 8.290 nan 0.000 0.492 79 L N 0.566 121.827 121.223 0.064 0.000 2.590 79 L HA 0.353 4.851 4.340 0.264 0.000 0.227 79 L C 2.582 179.537 176.870 0.143 0.000 1.099 79 L CA 0.620 55.525 54.840 0.109 0.000 0.872 79 L CB -0.037 42.058 42.059 0.061 0.000 1.088 79 L HN 0.326 nan 8.230 nan 0.000 0.479 80 R N 0.568 121.131 120.500 0.104 0.000 2.117 80 R HA -0.224 4.274 4.340 0.264 0.000 0.243 80 R C 1.250 177.627 176.300 0.128 0.000 1.143 80 R CA 1.967 58.163 56.100 0.160 0.000 0.968 80 R CB -0.002 30.341 30.300 0.071 0.000 0.863 80 R HN 0.301 nan 8.270 nan 0.000 0.444 81 D N -0.884 119.548 120.400 0.053 0.000 2.348 81 D HA -0.086 4.712 4.640 0.264 0.000 0.216 81 D C 0.684 176.846 176.300 -0.230 0.000 0.970 81 D CA 0.934 54.882 54.000 -0.087 0.000 0.889 81 D CB 0.039 40.747 40.800 -0.154 0.000 0.912 81 D HN 0.481 nan 8.370 nan 0.000 0.524 82 H N -0.665 118.402 119.070 -0.004 0.000 2.542 82 H HA 0.287 5.001 4.556 0.265 0.000 0.283 82 H C 0.273 175.558 175.328 -0.071 0.000 1.059 82 H CA 0.030 56.062 56.048 -0.026 0.000 1.162 82 H CB 1.320 31.074 29.762 -0.014 0.000 1.539 82 H HN 0.035 nan 8.280 nan 0.000 0.543 83 L N 1.306 122.506 121.223 -0.039 0.000 2.354 83 L HA 0.324 4.822 4.340 0.264 0.000 0.264 83 L C -0.386 176.278 176.870 -0.343 0.000 1.008 83 L CA -1.254 53.429 54.840 -0.262 0.000 0.819 83 L CB 2.336 44.108 42.059 -0.478 0.000 1.339 83 L HN 0.045 nan 8.230 nan 0.000 0.420 84 Q N 1.087 120.623 119.800 -0.440 0.000 2.353 84 Q HA 0.652 5.150 4.340 0.264 0.000 0.268 84 Q C -1.853 173.882 176.000 -0.443 0.000 1.045 84 Q CA -0.240 55.387 55.803 -0.292 0.000 0.811 84 Q CB 1.927 30.591 28.738 -0.124 0.000 1.305 84 Q HN 0.349 nan 8.270 nan 0.000 0.447 85 F N 1.288 121.220 119.950 -0.030 0.000 2.480 85 F HA 0.790 5.474 4.527 0.261 0.000 0.329 85 F C 1.015 176.795 175.800 -0.033 0.000 1.091 85 F CA -0.335 57.644 58.000 -0.036 0.000 0.972 85 F CB 2.208 41.176 39.000 -0.053 0.000 1.150 85 F HN 0.828 nan 8.300 nan 0.000 0.467 86 G N 0.974 109.854 108.800 0.134 0.000 2.509 86 G HA2 0.462 4.580 3.960 0.264 0.000 0.269 86 G HA3 0.462 4.580 3.960 0.264 0.000 0.269 86 G C -0.941 173.982 174.900 0.037 0.000 1.416 86 G CA -0.602 44.534 45.100 0.060 0.000 1.052 86 G HN 0.597 nan 8.290 nan 0.000 0.542 87 E N 0.311 120.489 120.200 -0.037 0.000 2.191 87 E HA 0.307 4.815 4.350 0.264 0.000 0.274 87 E C -2.470 174.041 176.600 -0.150 0.000 0.948 87 E CA -1.647 54.715 56.400 -0.064 0.000 0.802 87 E CB 1.837 31.506 29.700 -0.051 0.000 1.137 87 E HN 0.126 nan 8.360 nan 0.000 0.397 88 P HA 0.064 nan 4.420 nan 0.000 0.264 88 P C -1.291 175.935 177.300 -0.124 0.000 1.193 88 P CA 0.301 63.325 63.100 -0.126 0.000 0.763 88 P CB 0.656 32.342 31.700 -0.023 0.000 0.810 89 A N 2.785 125.465 122.820 -0.233 0.000 2.609 89 A HA 0.549 5.027 4.320 0.264 0.000 0.291 89 A C -0.841 176.609 177.584 -0.225 0.000 1.096 89 A CA -0.663 51.261 52.037 -0.189 0.000 0.684 89 A CB 0.975 19.840 19.000 -0.225 0.000 1.282 89 A HN 0.264 nan 8.150 nan 0.000 0.412 90 V N 1.487 121.202 119.914 -0.331 0.000 2.715 90 V HA 0.334 4.612 4.120 0.264 0.000 0.299 90 V C 0.936 177.024 176.094 -0.011 0.000 1.054 90 V CA 0.060 62.121 62.300 -0.399 0.000 1.077 90 V CB 1.020 32.675 31.823 -0.280 0.000 0.972 90 V HN 1.092 nan 8.190 nan 0.000 0.484 91 V N 3.961 123.905 119.914 0.050 0.000 3.096 91 V HA 0.344 4.622 4.120 0.264 0.000 0.306 91 V C -1.756 174.169 176.094 -0.282 0.000 1.088 91 V CA -1.406 60.796 62.300 -0.164 0.000 1.129 91 V CB -0.220 31.522 31.823 -0.134 0.000 1.014 91 V HN 0.797 nan 8.190 nan 0.000 0.486 92 P HA 0.337 nan 4.420 nan 0.000 0.271 92 P C -1.065 176.056 177.300 -0.298 0.000 1.233 92 P CA 0.398 63.212 63.100 -0.476 0.000 0.789 92 P CB 0.214 31.581 31.700 -0.556 0.000 0.951 93 H N -2.278 116.701 119.070 -0.152 0.000 3.079 93 H HA 0.629 5.342 4.556 0.263 0.000 0.356 93 H C -2.665 172.634 175.328 -0.048 0.000 1.221 93 H CA -1.697 54.302 56.048 -0.083 0.000 1.185 93 H CB -0.707 29.045 29.762 -0.018 0.000 1.882 93 H HN 0.248 nan 8.280 nan 0.000 0.543 94 P HA 0.424 nan 4.420 nan 0.000 0.276 94 P C -0.667 176.635 177.300 0.004 0.000 1.244 94 P CA -0.477 62.695 63.100 0.120 0.000 0.801 94 P CB 1.441 33.204 31.700 0.105 0.000 1.006 95 T N -2.836 111.679 114.554 -0.066 0.000 2.883 95 T HA 0.605 5.113 4.350 0.264 0.000 0.296 95 T C -2.817 171.753 174.700 -0.217 0.000 1.117 95 T CA -1.771 60.258 62.100 -0.118 0.000 1.006 95 T CB 1.339 70.124 68.868 -0.140 0.000 1.191 95 T HN 0.279 nan 8.240 nan 0.000 0.508 96 P HA 0.368 nan 4.420 nan 0.000 0.275 96 P C -1.333 175.793 177.300 -0.290 0.000 1.266 96 P CA -0.377 62.695 63.100 -0.047 0.000 0.793 96 P CB 0.303 32.078 31.700 0.124 0.000 1.074 97 Y N -1.227 119.171 120.300 0.162 0.000 2.536 97 Y HA 0.591 5.298 4.550 0.262 0.000 0.347 97 Y C 0.983 177.043 175.900 0.266 0.000 1.000 97 Y CA -0.618 57.597 58.100 0.191 0.000 1.051 97 Y CB 2.288 40.794 38.460 0.077 0.000 1.259 97 Y HN 0.385 nan 8.280 nan 0.000 0.468 98 R N 0.660 121.390 120.500 0.384 0.000 2.752 98 R HA 0.532 5.030 4.340 0.264 0.000 0.271 98 R C -1.880 174.244 176.300 -0.293 0.000 1.026 98 R CA -1.166 55.002 56.100 0.113 0.000 0.901 98 R CB 1.946 32.197 30.300 -0.081 0.000 1.243 98 R HN 0.713 nan 8.270 nan 0.000 0.463 99 Q N 1.442 120.774 119.800 -0.781 0.000 2.271 99 Q HA 0.428 4.926 4.340 0.264 0.000 0.258 99 Q C -1.351 174.391 176.000 -0.430 0.000 0.936 99 Q CA -0.852 54.386 55.803 -0.942 0.000 0.909 99 Q CB 2.022 29.966 28.738 -1.324 0.000 1.253 99 Q HN 0.475 nan 8.270 nan 0.000 0.440 100 V N 3.420 123.169 119.914 -0.275 0.000 2.313 100 V HA 0.405 4.683 4.120 0.264 0.000 0.278 100 V C -0.658 175.374 176.094 -0.103 0.000 1.017 100 V CA -0.483 61.664 62.300 -0.254 0.000 0.823 100 V CB 1.290 32.988 31.823 -0.207 0.000 1.010 100 V HN 0.733 nan 8.190 nan 0.000 0.443 101 S N 3.999 119.637 115.700 -0.103 0.000 2.513 101 S HA 0.587 5.215 4.470 0.264 0.000 0.299 101 S C -0.145 174.469 174.600 0.024 0.000 1.087 101 S CA -0.789 57.393 58.200 -0.029 0.000 1.012 101 S CB 1.927 65.091 63.200 -0.059 0.000 1.044 101 S HN 0.772 nan 8.310 nan 0.000 0.485 102 R N 1.701 122.240 120.500 0.065 0.000 2.537 102 R HA 0.389 4.887 4.340 0.264 0.000 0.280 102 R C -1.254 175.087 176.300 0.068 0.000 1.058 102 R CA 0.044 56.191 56.100 0.078 0.000 1.057 102 R CB 0.179 30.531 30.300 0.087 0.000 0.973 102 R HN 0.436 nan 8.270 nan 0.000 0.438 103 V N 4.950 124.924 119.914 0.101 0.000 2.540 103 V HA 0.311 4.589 4.120 0.264 0.000 0.302 103 V C -0.405 175.748 176.094 0.098 0.000 1.035 103 V CA -0.719 61.623 62.300 0.070 0.000 0.873 103 V CB 1.756 33.599 31.823 0.035 0.000 0.992 103 V HN 0.829 nan 8.190 nan 0.000 0.428 104 Q N 2.215 122.043 119.800 0.047 0.000 2.387 104 Q HA 0.883 5.381 4.340 0.264 0.000 0.273 104 Q C -0.671 175.319 176.000 -0.017 0.000 1.089 104 Q CA -0.755 55.075 55.803 0.043 0.000 0.824 104 Q CB 2.982 31.747 28.738 0.045 0.000 1.367 104 Q HN 0.890 nan 8.270 nan 0.000 0.443 105 A N 1.046 123.844 122.820 -0.036 0.000 2.479 105 A HA 0.513 4.991 4.320 0.264 0.000 0.296 105 A C -1.121 176.440 177.584 -0.039 0.000 1.121 105 A CA -0.832 51.169 52.037 -0.060 0.000 0.743 105 A CB 1.274 20.204 19.000 -0.117 0.000 1.323 105 A HN 0.627 nan 8.150 nan 0.000 0.415 106 K N 1.705 122.082 120.400 -0.038 0.000 2.155 106 K HA 0.157 4.635 4.320 0.264 0.000 0.240 106 K C 0.583 177.163 176.600 -0.033 0.000 1.193 106 K CA 0.403 56.673 56.287 -0.028 0.000 1.104 106 K CB 0.095 32.580 32.500 -0.024 0.000 1.558 106 K HN 0.670 nan 8.250 nan 0.000 0.313 107 S N 0.251 115.933 115.700 -0.031 0.000 2.535 107 S HA 0.005 4.633 4.470 0.264 0.000 0.214 107 S C 0.626 175.214 174.600 -0.020 0.000 0.980 107 S CA -0.291 57.889 58.200 -0.034 0.000 0.907 107 S CB 0.081 63.258 63.200 -0.039 0.000 0.790 107 S HN 0.407 nan 8.310 nan 0.000 0.510 108 N N 1.846 120.538 118.700 -0.013 0.000 2.664 108 N HA 0.291 5.189 4.740 0.264 0.000 0.257 108 N C -2.506 172.998 175.510 -0.009 0.000 1.108 108 N CA -1.711 51.334 53.050 -0.009 0.000 0.822 108 N CB 1.860 40.346 38.487 -0.002 0.000 1.199 108 N HN -0.038 nan 8.380 nan 0.000 0.529 109 P HA -0.126 nan 4.420 nan 0.000 0.218 109 P C 0.779 178.075 177.300 -0.007 0.000 1.148 109 P CA 1.183 64.276 63.100 -0.011 0.000 0.822 109 P CB 0.654 32.346 31.700 -0.013 0.000 0.784 110 E N -0.110 120.087 120.200 -0.005 0.000 2.085 110 E HA -0.206 4.302 4.350 0.264 0.000 0.194 110 E C 2.349 178.949 176.600 -0.001 0.000 0.994 110 E CA 0.878 57.277 56.400 -0.003 0.000 0.801 110 E CB -0.331 29.369 29.700 -0.002 0.000 0.743 110 E HN 0.206 nan 8.360 nan 0.000 0.453 111 R N 0.578 121.077 120.500 -0.001 0.000 2.096 111 R HA -0.157 4.342 4.340 0.264 0.000 0.235 111 R C 2.173 178.474 176.300 0.001 0.000 1.127 111 R CA 0.824 56.923 56.100 -0.001 0.000 0.968 111 R CB -0.047 30.252 30.300 -0.003 0.000 0.861 111 R HN 0.054 nan 8.270 nan 0.000 0.440 112 L N 1.001 122.224 121.223 -0.000 0.000 2.046 112 L HA -0.131 4.367 4.340 0.264 0.000 0.208 112 L C 2.385 179.259 176.870 0.007 0.000 1.077 112 L CA 1.771 56.612 54.840 0.002 0.000 0.747 112 L CB -0.739 41.318 42.059 -0.004 0.000 0.896 112 L HN 0.168 nan 8.230 nan 0.000 0.432 113 R N -1.070 119.432 120.500 0.003 0.000 2.081 113 R HA -0.110 4.388 4.340 0.264 0.000 0.235 113 R C 2.340 178.648 176.300 0.015 0.000 1.131 113 R CA 1.075 57.178 56.100 0.006 0.000 0.960 113 R CB -0.324 29.976 30.300 0.000 0.000 0.856 113 R HN 0.331 nan 8.270 nan 0.000 0.436 114 R N 0.200 120.707 120.500 0.012 0.000 2.091 114 R HA -0.155 4.343 4.340 0.264 0.000 0.238 114 R C 2.401 178.714 176.300 0.020 0.000 1.136 114 R CA 1.506 57.615 56.100 0.014 0.000 0.959 114 R CB -0.296 30.008 30.300 0.008 0.000 0.856 114 R HN 0.189 nan 8.270 nan 0.000 0.437 115 R N 0.776 121.289 120.500 0.022 0.000 2.075 115 R HA -0.125 4.373 4.340 0.264 0.000 0.232 115 R C 2.272 178.608 176.300 0.060 0.000 1.126 115 R CA 1.113 57.230 56.100 0.029 0.000 0.963 115 R CB -0.281 30.033 30.300 0.024 0.000 0.858 115 R HN 0.110 nan 8.270 nan 0.000 0.435 116 L N 0.697 121.965 121.223 0.075 0.000 2.131 116 L HA -0.122 4.376 4.340 0.264 0.000 0.210 116 L C 2.095 179.066 176.870 0.168 0.000 1.092 116 L CA 1.697 56.625 54.840 0.145 0.000 0.759 116 L CB -0.147 41.945 42.059 0.054 0.000 0.903 116 L HN 0.280 nan 8.230 nan 0.000 0.435 117 M N -1.431 118.219 119.600 0.083 0.000 2.229 117 M HA -0.165 4.473 4.480 0.264 0.000 0.264 117 M C 2.265 178.596 176.300 0.052 0.000 1.063 117 M CA 1.452 56.791 55.300 0.065 0.000 1.114 117 M CB -0.232 32.389 32.600 0.035 0.000 1.387 117 M HN 0.131 nan 8.290 nan 0.000 0.420 118 R N -0.326 120.196 120.500 0.037 0.000 2.189 118 R HA -0.038 4.460 4.340 0.264 0.000 0.223 118 R C 1.814 178.102 176.300 -0.019 0.000 1.092 118 R CA 0.926 57.031 56.100 0.009 0.000 0.989 118 R CB -0.038 30.264 30.300 0.003 0.000 0.876 118 R HN 0.364 nan 8.270 nan 0.000 0.457 119 R N -1.168 119.322 120.500 -0.017 0.000 2.308 119 R HA 0.138 4.636 4.340 0.264 0.000 0.202 119 R C 0.589 176.596 176.300 -0.487 0.000 0.898 119 R CA 0.385 56.365 56.100 -0.200 0.000 1.046 119 R CB 0.597 30.787 30.300 -0.184 0.000 1.026 119 R HN 0.335 nan 8.270 nan 0.000 0.512 120 H N -1.100 117.968 119.070 -0.003 0.000 3.367 120 H HA 0.058 4.772 4.556 0.263 0.000 0.257 120 H C -0.578 174.748 175.328 -0.003 0.000 1.201 120 H CA -0.352 55.694 56.048 -0.003 0.000 1.102 120 H CB 0.871 30.631 29.762 -0.003 0.000 1.656 120 H HN 0.016 nan 8.280 nan 0.000 0.662 121 D N 1.798 122.243 120.400 0.074 0.000 2.802 121 D HA -0.165 4.633 4.640 0.264 0.000 0.229 121 D C -0.311 176.022 176.300 0.055 0.000 1.203 121 D CA 0.509 54.536 54.000 0.046 0.000 0.712 121 D CB -1.124 39.691 40.800 0.025 0.000 0.973 121 D HN 0.404 nan 8.370 nan 0.000 0.407 122 L N -0.088 121.171 121.223 0.061 0.000 2.347 122 L HA 0.549 5.047 4.340 0.264 0.000 0.268 122 L C 1.068 177.953 176.870 0.024 0.000 1.019 122 L CA -0.877 53.986 54.840 0.039 0.000 0.806 122 L CB 1.646 43.725 42.059 0.033 0.000 1.339 122 L HN -0.076 nan 8.230 nan 0.000 0.463 123 S N -1.105 114.603 115.700 0.014 0.000 2.681 123 S HA 0.213 4.842 4.470 0.264 0.000 0.299 123 S C 0.654 175.257 174.600 0.006 0.000 1.113 123 S CA -0.627 57.578 58.200 0.010 0.000 1.013 123 S CB 1.627 64.831 63.200 0.007 0.000 1.076 123 S HN 0.587 nan 8.310 nan 0.000 0.534 124 E N 1.113 121.315 120.200 0.005 0.000 2.130 124 E HA -0.223 4.285 4.350 0.264 0.000 0.196 124 E C 1.388 177.987 176.600 -0.002 0.000 0.998 124 E CA 1.437 57.838 56.400 0.002 0.000 0.806 124 E CB -0.030 29.672 29.700 0.002 0.000 0.738 124 E HN 0.615 nan 8.360 nan 0.000 0.459 125 E N 0.672 120.871 120.200 -0.002 0.000 2.106 125 E HA -0.168 4.340 4.350 0.264 0.000 0.192 125 E C 1.966 178.562 176.600 -0.007 0.000 0.984 125 E CA 0.729 57.127 56.400 -0.004 0.000 0.806 125 E CB 0.021 29.719 29.700 -0.003 0.000 0.750 125 E HN 0.289 nan 8.360 nan 0.000 0.458 126 E N 0.770 120.966 120.200 -0.007 0.000 2.028 126 E HA -0.172 4.337 4.350 0.264 0.000 0.191 126 E C 2.109 178.698 176.600 -0.018 0.000 0.988 126 E CA 1.013 57.406 56.400 -0.012 0.000 0.799 126 E CB -0.105 29.591 29.700 -0.007 0.000 0.755 126 E HN 0.222 nan 8.360 nan 0.000 0.447 127 A N 1.221 124.033 122.820 -0.014 0.000 1.908 127 A HA -0.243 4.235 4.320 0.264 0.000 0.218 127 A C 2.091 179.664 177.584 -0.019 0.000 1.181 127 A CA 1.754 53.781 52.037 -0.018 0.000 0.627 127 A CB -0.524 18.473 19.000 -0.005 0.000 0.818 127 A HN 0.099 nan 8.150 nan 0.000 0.445 128 R N -0.231 120.261 120.500 -0.013 0.000 2.148 128 R HA -0.097 4.401 4.340 0.264 0.000 0.227 128 R C 1.903 178.193 176.300 -0.016 0.000 1.103 128 R CA 1.575 57.668 56.100 -0.013 0.000 0.983 128 R CB -0.150 30.144 30.300 -0.009 0.000 0.874 128 R HN 0.551 nan 8.270 nan 0.000 0.451 129 K N -0.387 120.002 120.400 -0.018 0.000 2.116 129 K HA -0.053 4.425 4.320 0.264 0.000 0.203 129 K C 2.139 178.724 176.600 -0.026 0.000 1.052 129 K CA 1.044 57.319 56.287 -0.020 0.000 0.952 129 K CB 0.101 32.590 32.500 -0.019 0.000 0.729 129 K HN 0.202 nan 8.250 nan 0.000 0.446 130 R N 0.482 120.962 120.500 -0.033 0.000 2.075 130 R HA 0.108 4.606 4.340 0.264 0.000 0.226 130 R C 0.837 177.114 176.300 -0.039 0.000 1.114 130 R CA 0.758 56.832 56.100 -0.044 0.000 0.972 130 R CB 0.034 30.295 30.300 -0.066 0.000 0.869 130 R HN 0.100 nan 8.270 nan 0.000 0.437 131 I N 3.788 124.339 120.570 -0.033 0.000 2.442 131 I HA 0.253 4.582 4.170 0.264 0.000 0.279 131 I C -2.285 173.820 176.117 -0.021 0.000 1.081 131 I CA -2.311 58.973 61.300 -0.026 0.000 1.197 131 I CB 1.286 39.272 38.000 -0.024 0.000 1.394 131 I HN -0.119 nan 8.210 nan 0.000 0.488 132 P HA 0.195 nan 4.420 nan 0.000 0.276 132 P C -0.552 176.739 177.300 -0.016 0.000 1.261 132 P CA -0.334 62.756 63.100 -0.017 0.000 0.800 132 P CB 1.109 32.799 31.700 -0.017 0.000 1.066 140 D N 4.094 124.384 120.400 -0.184 0.000 2.736 140 D HA 0.500 5.298 4.640 0.264 0.000 0.293 140 D C -1.120 175.182 176.300 0.003 0.000 1.241 140 D CA 0.008 53.974 54.000 -0.056 0.000 0.965 140 D CB 0.431 41.208 40.800 -0.038 0.000 0.992 140 D HN 0.300 nan 8.370 nan 0.000 0.510 141 L N 1.337 122.610 121.223 0.083 0.000 2.350 141 L HA 0.490 4.988 4.340 0.264 0.000 0.260 141 L C -2.312 174.754 176.870 0.326 0.000 1.015 141 L CA -2.175 52.764 54.840 0.165 0.000 0.821 141 L CB 2.493 44.647 42.059 0.159 0.000 1.370 141 L HN -0.001 nan 8.230 nan 0.000 0.416 142 P HA 0.201 nan 4.420 nan 0.000 0.270 142 P C -1.327 176.006 177.300 0.056 0.000 1.223 142 P CA 0.121 63.203 63.100 -0.029 0.000 0.785 142 P CB 0.331 31.921 31.700 -0.182 0.000 0.923 143 F N -1.444 118.379 119.950 -0.211 0.000 2.686 143 F HA 0.674 5.356 4.527 0.258 0.000 0.311 143 F C -1.191 174.364 175.800 -0.409 0.000 1.128 143 F CA -1.587 56.185 58.000 -0.381 0.000 0.946 143 F CB 0.597 39.212 39.000 -0.640 0.000 1.336 143 F HN 0.223 nan 8.300 nan 0.000 0.457 144 V N -1.448 118.304 119.914 -0.271 0.000 2.769 144 V HA 0.853 5.131 4.120 0.264 0.000 0.312 144 V C -0.601 175.427 176.094 -0.110 0.000 1.058 144 V CA -0.652 61.498 62.300 -0.250 0.000 0.952 144 V CB 1.410 32.995 31.823 -0.397 0.000 1.019 144 V HN 0.925 nan 8.190 nan 0.000 0.445 145 T N 5.152 119.667 114.554 -0.066 0.000 2.756 145 T HA 0.710 5.218 4.350 0.264 0.000 0.290 145 T C -0.318 174.284 174.700 -0.164 0.000 0.985 145 T CA -0.170 61.863 62.100 -0.113 0.000 0.955 145 T CB 0.601 69.473 68.868 0.007 0.000 0.930 145 T HN 0.614 nan 8.240 nan 0.000 0.451 146 L N 2.231 123.192 121.223 -0.437 0.000 2.303 146 L HA 0.677 5.175 4.340 0.264 0.000 0.266 146 L C 0.255 176.847 176.870 -0.464 0.000 1.011 146 L CA -1.297 53.280 54.840 -0.438 0.000 0.818 146 L CB 2.014 43.710 42.059 -0.605 0.000 1.326 146 L HN 0.385 nan 8.230 nan 0.000 0.435 147 R N 0.428 120.763 120.500 -0.275 0.000 2.393 147 R HA 0.316 4.814 4.340 0.264 0.000 0.310 147 R C -0.532 175.777 176.300 0.015 0.000 0.968 147 R CA -0.336 55.569 56.100 -0.325 0.000 0.867 147 R CB 1.796 31.833 30.300 -0.439 0.000 1.124 147 R HN 0.621 nan 8.270 nan 0.000 0.450 148 S N 2.817 118.612 115.700 0.158 0.000 2.498 148 S HA -0.040 4.589 4.470 0.264 0.000 0.314 148 S C 1.125 175.789 174.600 0.105 0.000 1.141 148 S CA -0.183 58.156 58.200 0.231 0.000 1.087 148 S CB 0.715 64.026 63.200 0.185 0.000 1.178 148 S HN 0.789 nan 8.310 nan 0.000 0.533 149 Q N 4.005 123.876 119.800 0.119 0.000 2.368 149 Q HA -0.140 4.358 4.340 0.264 0.000 0.210 149 Q C 1.627 177.663 176.000 0.060 0.000 0.982 149 Q CA 1.951 57.802 55.803 0.080 0.000 0.884 149 Q CB -0.180 28.618 28.738 0.100 0.000 0.933 149 Q HN 0.875 nan 8.270 nan 0.000 0.460 150 S N -1.502 114.236 115.700 0.063 0.000 2.439 150 S HA -0.040 4.588 4.470 0.264 0.000 0.224 150 S C 1.725 176.347 174.600 0.036 0.000 1.029 150 S CA 0.930 59.157 58.200 0.044 0.000 0.946 150 S CB 0.348 63.572 63.200 0.040 0.000 0.797 150 S HN 0.403 nan 8.310 nan 0.000 0.504 151 T N -1.443 113.134 114.554 0.039 0.000 3.058 151 T HA 0.448 4.956 4.350 0.264 0.000 0.278 151 T C 1.237 175.960 174.700 0.038 0.000 0.974 151 T CA 0.870 62.992 62.100 0.035 0.000 0.893 151 T CB -0.268 68.619 68.868 0.031 0.000 1.138 151 T HN 1.151 nan 8.240 nan 0.000 0.529 152 G N 1.868 110.685 108.800 0.028 0.000 2.168 152 G HA2 -0.275 3.843 3.960 0.264 0.000 0.257 152 G HA3 -0.275 3.843 3.960 0.264 0.000 0.257 152 G C -0.141 174.768 174.900 0.015 0.000 0.997 152 G CA 0.625 45.729 45.100 0.007 0.000 0.708 152 G HN 0.869 nan 8.290 nan 0.000 0.520 153 Q N 1.122 120.948 119.800 0.044 0.000 2.279 153 Q HA 0.444 4.942 4.340 0.264 0.000 0.256 153 Q C 0.349 176.416 176.000 0.112 0.000 0.937 153 Q CA -0.486 55.381 55.803 0.107 0.000 0.933 153 Q CB 0.295 29.100 28.738 0.111 0.000 1.189 153 Q HN 0.536 nan 8.270 nan 0.000 0.417 154 H N 4.480 123.622 119.070 0.120 0.000 2.610 154 H HA 0.346 5.066 4.556 0.273 0.000 0.336 154 H C -0.552 174.860 175.328 0.141 0.000 1.087 154 H CA 0.087 56.179 56.048 0.073 0.000 1.405 154 H CB 0.406 30.169 29.762 0.001 0.000 1.460 154 H HN 0.627 nan 8.280 nan 0.000 0.538 155 F N -0.592 119.384 119.950 0.043 0.000 2.613 155 F HA 0.530 5.188 4.527 0.218 0.000 0.310 155 F C -0.675 175.059 175.800 -0.109 0.000 1.085 155 F CA -1.406 56.574 58.000 -0.033 0.000 0.945 155 F CB 1.164 40.139 39.000 -0.041 0.000 1.298 155 F HN 0.208 nan 8.300 nan 0.000 0.455 156 R N 2.130 122.549 120.500 -0.135 0.000 2.308 156 R HA 0.575 5.074 4.340 0.264 0.000 0.305 156 R C -1.215 174.863 176.300 -0.370 0.000 1.053 156 R CA -0.767 55.059 56.100 -0.455 0.000 0.957 156 R CB 1.549 31.286 30.300 -0.938 0.000 1.022 156 R HN 0.838 nan 8.270 nan 0.000 0.461 157 L N 4.646 125.633 121.223 -0.394 0.000 2.294 157 L HA 0.419 4.917 4.340 0.264 0.000 0.283 157 L C -1.193 175.514 176.870 -0.271 0.000 1.015 157 L CA -0.559 54.155 54.840 -0.209 0.000 0.831 157 L CB 0.421 42.360 42.059 -0.201 0.000 1.217 157 L HN 0.472 nan 8.230 nan 0.000 0.420 158 F N 5.300 125.263 119.950 0.023 0.000 2.384 158 F HA 0.465 5.151 4.527 0.264 0.000 0.338 158 F C 0.302 176.095 175.800 -0.012 0.000 1.103 158 F CA -0.250 57.771 58.000 0.035 0.000 1.157 158 F CB 1.126 40.141 39.000 0.025 0.000 1.167 158 F HN 0.233 nan 8.300 nan 0.000 0.529 159 I N 3.110 123.762 120.570 0.136 0.000 2.498 159 I HA 0.424 4.752 4.170 0.264 0.000 0.290 159 I C -0.509 175.649 176.117 0.068 0.000 1.032 159 I CA -0.828 60.497 61.300 0.043 0.000 1.073 159 I CB 2.209 40.165 38.000 -0.074 0.000 1.251 159 I HN 0.537 nan 8.210 nan 0.000 0.426 160 R N 4.427 124.946 120.500 0.031 0.000 2.494 160 R HA 0.502 5.000 4.340 0.264 0.000 0.305 160 R C -1.327 174.952 176.300 -0.035 0.000 0.959 160 R CA -0.730 55.388 56.100 0.030 0.000 0.864 160 R CB 1.010 31.306 30.300 -0.006 0.000 1.159 160 R HN 0.550 nan 8.270 nan 0.000 0.446 161 H N 1.952 120.972 119.070 -0.083 0.000 2.640 161 H HA 0.312 5.028 4.556 0.267 0.000 0.297 161 H C 0.585 175.795 175.328 -0.197 0.000 1.073 161 H CA 0.269 56.225 56.048 -0.153 0.000 1.305 161 H CB 1.802 31.426 29.762 -0.229 0.000 1.404 161 H HN 0.876 nan 8.280 nan 0.000 0.459 162 G N 3.222 111.939 108.800 -0.138 0.000 2.563 162 G HA2 0.243 4.361 3.960 0.264 0.000 0.283 162 G HA3 0.243 4.361 3.960 0.264 0.000 0.283 162 G C -2.211 172.620 174.900 -0.115 0.000 1.309 162 G CA -1.544 43.481 45.100 -0.124 0.000 1.022 162 G HN 0.385 nan 8.290 nan 0.000 0.501 163 P HA 0.084 nan 4.420 nan 0.000 0.264 163 P C 0.114 177.418 177.300 0.007 0.000 1.183 163 P CA 0.092 63.177 63.100 -0.024 0.000 0.763 163 P CB 0.420 32.133 31.700 0.023 0.000 0.807 164 L N 3.139 124.350 121.223 -0.019 0.000 2.461 164 L HA 0.158 4.656 4.340 0.264 0.000 0.272 164 L C 1.179 178.115 176.870 0.109 0.000 1.197 164 L CA 0.391 55.253 54.840 0.038 0.000 0.836 164 L CB -0.141 41.929 42.059 0.019 0.000 1.105 164 L HN 0.530 nan 8.230 nan 0.000 0.477 165 Q N 0.790 120.695 119.800 0.175 0.000 2.553 165 Q HA 0.386 4.884 4.340 0.264 0.000 0.293 165 Q C -0.456 175.655 176.000 0.184 0.000 1.038 165 Q CA -0.971 54.919 55.803 0.146 0.000 0.777 165 Q CB 1.906 30.712 28.738 0.113 0.000 1.487 165 Q HN 0.227 nan 8.270 nan 0.000 0.426 166 V N 0.238 120.229 119.914 0.129 0.000 2.878 166 V HA 0.023 4.302 4.120 0.264 0.000 0.250 166 V C 0.802 177.013 176.094 0.194 0.000 1.075 166 V CA 1.791 64.181 62.300 0.151 0.000 1.096 166 V CB 0.303 32.175 31.823 0.082 0.000 0.724 166 V HN 0.943 nan 8.190 nan 0.000 0.467 167 T N -2.169 112.411 114.554 0.044 0.000 2.940 167 T HA 0.833 5.342 4.350 0.264 0.000 0.288 167 T C -0.204 174.182 174.700 -0.523 0.000 1.045 167 T CA -0.104 61.891 62.100 -0.175 0.000 1.018 167 T CB 2.378 71.151 68.868 -0.158 0.000 1.151 167 T HN 0.207 nan 8.240 nan 0.000 0.529 168 A N 0.677 122.960 122.820 -0.896 0.000 2.450 168 A HA 0.822 5.300 4.320 0.264 0.000 0.281 168 A C -0.080 177.170 177.584 -0.557 0.000 1.372 168 A CA -0.644 50.786 52.037 -1.013 0.000 0.886 168 A CB 0.334 18.415 19.000 -1.533 0.000 1.462 168 A HN 0.847 nan 8.150 nan 0.000 0.514 169 E N -1.302 118.684 120.200 -0.357 0.000 2.410 169 E HA 0.327 4.835 4.350 0.264 0.000 0.269 169 E C -0.206 176.409 176.600 0.024 0.000 0.937 169 E CA -0.625 55.652 56.400 -0.205 0.000 0.793 169 E CB 1.119 30.642 29.700 -0.297 0.000 1.314 169 E HN 0.612 nan 8.360 nan 0.000 0.447 170 E N 0.244 120.450 120.200 0.011 0.000 2.340 170 E HA 0.112 4.620 4.350 0.264 0.000 0.194 170 E C 0.877 177.517 176.600 0.067 0.000 0.996 170 E CA 0.070 56.505 56.400 0.057 0.000 0.869 170 E CB 0.351 30.065 29.700 0.022 0.000 0.835 170 E HN 0.559 nan 8.360 nan 0.000 0.493 171 G N 0.687 109.504 108.800 0.029 0.000 2.667 171 G HA2 0.312 4.430 3.960 0.264 0.000 0.250 171 G HA3 0.312 4.430 3.960 0.264 0.000 0.250 171 G C 0.437 175.293 174.900 -0.073 0.000 1.212 171 G CA 0.139 45.227 45.100 -0.020 0.000 0.874 171 G HN 0.156 nan 8.290 nan 0.000 0.561 172 G N -1.575 107.160 108.800 -0.109 0.000 2.736 172 G HA2 0.654 4.772 3.960 0.264 0.000 0.229 172 G HA3 0.654 4.772 3.960 0.264 0.000 0.229 172 G C -1.306 173.332 174.900 -0.436 0.000 1.380 172 G CA -0.844 44.217 45.100 -0.066 0.000 1.040 172 G HN 0.406 nan 8.290 nan 0.000 0.568 173 F N -1.262 118.740 119.950 0.087 0.000 2.626 173 F HA 0.502 5.180 4.527 0.252 0.000 0.311 173 F C 0.808 176.659 175.800 0.085 0.000 1.088 173 F CA -0.683 57.374 58.000 0.096 0.000 0.949 173 F CB 2.000 41.061 39.000 0.101 0.000 1.322 173 F HN 0.653 nan 8.300 nan 0.000 0.461 174 T N -2.984 111.737 114.554 0.279 0.000 2.770 174 T HA 0.143 4.651 4.350 0.264 0.000 0.281 174 T C 0.708 175.513 174.700 0.176 0.000 0.981 174 T CA -0.527 61.702 62.100 0.214 0.000 0.955 174 T CB 0.824 69.848 68.868 0.261 0.000 1.060 174 T HN 0.716 nan 8.240 nan 0.000 0.531 175 C N 0.567 119.924 119.300 0.094 0.000 2.546 175 C HA 0.205 4.823 4.460 0.264 0.000 0.275 175 C C 1.026 175.974 174.990 -0.070 0.000 1.393 175 C CA -0.300 58.700 59.018 -0.029 0.000 1.703 175 C CB -2.480 25.198 27.740 -0.103 0.000 1.710 175 C HN 0.827 nan 8.230 nan 0.000 0.581 176 Y N -0.333 120.066 120.300 0.166 0.000 2.467 176 Y HA 0.317 4.967 4.550 0.167 0.000 0.250 176 Y C 1.950 177.880 175.900 0.049 0.000 1.155 176 Y CA 0.688 58.823 58.100 0.058 0.000 1.249 176 Y CB -0.133 38.425 38.460 0.164 0.000 1.146 176 Y HN 0.286 nan 8.280 nan 0.000 0.524 177 G N 0.439 109.378 108.800 0.231 0.000 2.157 177 G HA2 -0.264 3.855 3.960 0.264 0.000 0.248 177 G HA3 -0.264 3.855 3.960 0.264 0.000 0.248 177 G C 0.022 175.161 174.900 0.399 0.000 0.979 177 G CA 0.088 45.326 45.100 0.230 0.000 0.650 177 G HN 0.230 nan 8.290 nan 0.000 0.529 178 L N 0.640 122.115 121.223 0.421 0.000 2.416 178 L HA 0.667 5.165 4.340 0.264 0.000 0.262 178 L C 1.286 178.330 176.870 0.290 0.000 1.093 178 L CA -0.534 54.522 54.840 0.361 0.000 0.801 178 L CB 1.461 43.701 42.059 0.301 0.000 1.191 178 L HN 0.174 nan 8.230 nan 0.000 0.459 179 S N 0.316 116.089 115.700 0.122 0.000 2.549 179 S HA 0.049 4.677 4.470 0.264 0.000 0.283 179 S C 0.390 174.931 174.600 -0.098 0.000 1.320 179 S CA -0.143 57.988 58.200 -0.115 0.000 1.058 179 S CB 0.315 63.410 63.200 -0.175 0.000 0.882 179 S HN 0.617 nan 8.310 nan 0.000 0.498 180 K N 2.750 123.030 120.400 -0.201 0.000 2.537 180 K HA 0.359 4.837 4.320 0.264 0.000 0.206 180 K C 0.891 177.425 176.600 -0.110 0.000 1.041 180 K CA 0.398 56.627 56.287 -0.095 0.000 1.090 180 K CB -0.291 32.183 32.500 -0.043 0.000 0.833 180 K HN 0.936 nan 8.250 nan 0.000 0.493 181 G N -0.587 108.129 108.800 -0.140 0.000 3.006 181 G HA2 -0.157 3.962 3.960 0.264 0.000 0.195 181 G HA3 -0.157 3.962 3.960 0.264 0.000 0.195 181 G C 0.328 175.224 174.900 -0.007 0.000 1.034 181 G CA -0.401 44.675 45.100 -0.041 0.000 0.807 181 G HN 0.406 nan 8.290 nan 0.000 0.469 182 G N 0.240 108.833 108.800 -0.345 0.000 2.467 182 G HA2 0.539 4.657 3.960 0.264 0.000 0.257 182 G HA3 0.539 4.657 3.960 0.264 0.000 0.257 182 G C -0.526 174.437 174.900 0.106 0.000 1.227 182 G CA -0.217 44.699 45.100 -0.306 0.000 0.835 182 G HN 0.268 nan 8.290 nan 0.000 0.556 183 F N -0.160 119.861 119.950 0.120 0.000 2.541 183 F HA 0.598 5.284 4.527 0.265 0.000 0.331 183 F C 0.541 176.562 175.800 0.368 0.000 1.057 183 F CA -0.961 57.152 58.000 0.187 0.000 0.975 183 F CB 2.590 41.630 39.000 0.067 0.000 1.246 183 F HN 0.476 nan 8.300 nan 0.000 0.484 184 V N -0.518 119.641 119.914 0.407 0.000 3.001 184 V HA 0.651 4.929 4.120 0.264 0.000 0.314 184 V C -2.875 173.377 176.094 0.263 0.000 1.099 184 V CA -2.925 59.508 62.300 0.222 0.000 0.989 184 V CB 1.598 33.166 31.823 -0.425 0.000 1.040 184 V HN 0.416 nan 8.190 nan 0.000 0.434 185 P HA 0.088 nan 4.420 nan 0.000 0.271 185 P C -1.026 176.457 177.300 0.305 0.000 1.216 185 P CA 0.162 63.326 63.100 0.106 0.000 0.776 185 P CB 0.581 32.421 31.700 0.233 0.000 0.881 186 W N 6.934 128.260 121.300 0.042 0.000 2.471 186 W HA 0.482 5.299 4.660 0.261 0.000 0.318 186 W C -1.805 174.796 176.519 0.137 0.000 1.034 186 W CA -0.703 56.667 57.345 0.043 0.000 1.224 186 W CB 0.892 30.369 29.460 0.028 0.000 1.335 186 W HN 0.428 nan 8.180 nan 0.000 0.452 187 F N 0.000 119.504 119.950 -0.743 0.000 2.286 187 F HA 0.000 4.686 4.527 0.264 0.000 0.279 187 F CA 0.000 57.639 58.000 -0.601 0.000 1.383 187 F CB 0.000 38.790 39.000 -0.350 0.000 1.145 187 F HN 0.000 nan 8.300 nan 0.000 0.574