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 1mss_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTSSHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 K N 2.672 123.080 120.400 0.012 0.000 2.380 3 K HA 0.454 4.773 4.320 -0.003 0.000 0.267 3 K C -2.421 174.207 176.600 0.048 0.000 0.990 3 K CA -0.964 55.332 56.287 0.015 0.000 0.946 3 K CB -0.115 32.383 32.500 -0.003 0.000 0.937 3 K HN 0.333 nan 8.250 nan 0.000 0.491 4 P HA 0.007 nan 4.420 nan 0.000 0.278 4 P C -1.219 176.140 177.300 0.098 0.000 1.258 4 P CA -0.561 62.582 63.100 0.072 0.000 0.811 4 P CB 0.482 32.226 31.700 0.073 0.000 1.063 5 Q N 1.911 121.764 119.800 0.089 0.000 2.269 5 Q HA 0.032 4.371 4.340 -0.003 0.000 0.300 5 Q C -2.033 174.027 176.000 0.100 0.000 1.070 5 Q CA -1.043 54.811 55.803 0.085 0.000 0.957 5 Q CB -0.114 28.661 28.738 0.061 0.000 1.131 5 Q HN 0.235 nan 8.270 nan 0.000 0.377 6 P HA 0.252 nan 4.420 nan 0.000 0.274 6 P C -0.751 176.557 177.300 0.015 0.000 1.256 6 P CA 0.012 63.171 63.100 0.099 0.000 0.795 6 P CB 0.675 32.411 31.700 0.060 0.000 1.038 7 I N -0.217 120.362 120.570 0.015 0.000 2.569 7 I HA 0.516 4.685 4.170 -0.003 0.000 0.290 7 I C -0.661 175.451 176.117 -0.008 0.000 1.088 7 I CA -0.855 60.430 61.300 -0.024 0.000 1.047 7 I CB 2.245 40.272 38.000 0.045 0.000 1.237 7 I HN 0.230 nan 8.210 nan 0.000 0.421 8 A N 5.052 127.833 122.820 -0.064 0.000 2.431 8 A HA 0.861 5.180 4.320 -0.003 0.000 0.318 8 A C -0.426 177.266 177.584 0.181 0.000 1.330 8 A CA -0.459 51.609 52.037 0.051 0.000 0.804 8 A CB 0.707 19.606 19.000 -0.168 0.000 1.135 8 A HN 0.726 nan 8.150 nan 0.000 0.483 9 A N 1.966 124.936 122.820 0.251 0.000 2.288 9 A HA 0.763 5.082 4.320 -0.003 0.000 0.320 9 A C 0.300 177.955 177.584 0.118 0.000 1.217 9 A CA 0.059 52.184 52.037 0.146 0.000 0.840 9 A CB 0.736 19.790 19.000 0.091 0.000 1.179 9 A HN 1.895 nan 8.150 nan 0.000 0.504 10 A N 2.739 125.473 122.820 -0.142 0.000 2.249 10 A HA 0.566 4.884 4.320 -0.003 0.000 0.314 10 A C -0.113 177.422 177.584 -0.082 0.000 1.290 10 A CA -0.573 51.256 52.037 -0.348 0.000 0.893 10 A CB -0.074 18.488 19.000 -0.730 0.000 1.165 10 A HN 0.817 nan 8.150 nan 0.000 0.530 11 N N 2.286 120.965 118.700 -0.034 0.000 2.678 11 N HA 0.289 5.027 4.740 -0.003 0.000 0.231 11 N C -1.106 174.410 175.510 0.009 0.000 1.038 11 N CA -0.237 52.809 53.050 -0.006 0.000 0.932 11 N CB 0.193 38.653 38.487 -0.045 0.000 1.176 11 N HN 0.696 nan 8.380 nan 0.000 0.511 12 W N 3.937 125.162 121.300 -0.124 0.000 2.272 12 W HA 0.374 5.036 4.660 0.002 0.000 0.318 12 W C -0.321 176.109 176.519 -0.149 0.000 1.255 12 W CA -0.295 56.965 57.345 -0.141 0.000 1.200 12 W CB 0.626 29.999 29.460 -0.146 0.000 1.170 12 W HN 0.230 nan 8.180 nan 0.000 0.549 13 K N 4.951 124.842 120.400 -0.847 0.000 2.375 13 K HA 0.453 4.772 4.320 -0.003 0.000 0.249 13 K C 0.893 176.745 176.600 -1.247 0.000 0.942 13 K CA -0.356 55.476 56.287 -0.758 0.000 0.806 13 K CB 1.202 33.414 32.500 -0.481 0.000 1.227 13 K HN 0.675 nan 8.250 nan 0.000 0.430 14 C N 1.126 119.986 119.300 -0.734 0.000 2.403 14 C HA -0.100 4.359 4.460 -0.003 0.000 0.279 14 C C 1.258 175.968 174.990 -0.467 0.000 1.269 14 C CA 1.045 59.723 59.018 -0.566 0.000 1.774 14 C CB -0.928 26.760 27.740 -0.087 0.000 1.993 14 C HN 0.753 nan 8.230 nan 0.000 0.496 15 N N 1.325 119.782 118.700 -0.406 0.000 2.744 15 N HA 0.442 5.180 4.740 -0.003 0.000 0.290 15 N C -0.070 175.273 175.510 -0.277 0.000 1.206 15 N CA 1.255 54.148 53.050 -0.263 0.000 1.119 15 N CB -0.353 38.030 38.487 -0.172 0.000 1.449 15 N HN 0.767 nan 8.380 nan 0.000 0.514 16 G N 0.086 108.764 108.800 -0.205 0.000 2.050 16 G HA2 0.110 4.069 3.960 -0.003 0.000 0.274 16 G HA3 0.110 4.069 3.960 -0.003 0.000 0.274 16 G C -0.486 174.530 174.900 0.194 0.000 1.733 16 G CA -0.718 44.356 45.100 -0.044 0.000 0.905 16 G HN 0.360 nan 8.290 nan 0.000 0.728 17 S N 1.352 117.173 115.700 0.202 0.000 2.572 17 S HA 0.143 4.611 4.470 -0.003 0.000 0.267 17 S C 1.679 176.474 174.600 0.324 0.000 1.361 17 S CA 0.586 58.938 58.200 0.254 0.000 1.009 17 S CB 1.005 64.289 63.200 0.140 0.000 0.888 17 S HN 1.038 nan 8.310 nan 0.000 0.553 18 Q N 0.485 120.478 119.800 0.321 0.000 2.291 18 Q HA -0.215 4.123 4.340 -0.003 0.000 0.206 18 Q C 1.750 177.746 176.000 -0.007 0.000 0.976 18 Q CA 1.417 57.328 55.803 0.181 0.000 0.875 18 Q CB -0.596 28.293 28.738 0.251 0.000 0.927 18 Q HN 0.803 nan 8.270 nan 0.000 0.450 19 Q N 1.534 121.351 119.800 0.029 0.000 2.030 19 Q HA -0.136 4.202 4.340 -0.003 0.000 0.204 19 Q C 2.314 178.279 176.000 -0.058 0.000 0.986 19 Q CA 2.194 57.986 55.803 -0.019 0.000 0.843 19 Q CB -0.243 28.497 28.738 0.004 0.000 0.904 19 Q HN 0.458 nan 8.270 nan 0.000 0.420 20 S N 0.800 116.494 115.700 -0.010 0.000 2.383 20 S HA -0.161 4.307 4.470 -0.003 0.000 0.229 20 S C 1.779 176.281 174.600 -0.164 0.000 1.030 20 S CA 1.019 59.208 58.200 -0.019 0.000 1.002 20 S CB -0.369 62.896 63.200 0.109 0.000 0.829 20 S HN 0.290 nan 8.310 nan 0.000 0.467 21 L N 0.985 122.012 121.223 -0.327 0.000 2.044 21 L HA -0.097 4.241 4.340 -0.003 0.000 0.205 21 L C 2.757 179.355 176.870 -0.454 0.000 1.075 21 L CA 1.487 55.916 54.840 -0.685 0.000 0.747 21 L CB -0.653 40.678 42.059 -1.214 0.000 0.903 21 L HN 0.393 nan 8.230 nan 0.000 0.435 22 S N -0.143 115.378 115.700 -0.298 0.000 2.359 22 S HA -0.288 4.180 4.470 -0.003 0.000 0.223 22 S C 1.723 176.183 174.600 -0.234 0.000 1.039 22 S CA 1.982 60.049 58.200 -0.222 0.000 1.042 22 S CB -0.242 62.877 63.200 -0.136 0.000 0.915 22 S HN 0.467 nan 8.310 nan 0.000 0.439 23 E N 0.444 120.522 120.200 -0.203 0.000 2.097 23 E HA -0.167 4.182 4.350 -0.003 0.000 0.196 23 E C 2.181 178.602 176.600 -0.298 0.000 1.000 23 E CA 1.467 57.751 56.400 -0.194 0.000 0.804 23 E CB -0.299 29.319 29.700 -0.136 0.000 0.740 23 E HN 0.484 nan 8.360 nan 0.000 0.454 24 L N 0.838 121.816 121.223 -0.410 0.000 2.017 24 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 24 L C 2.466 178.751 176.870 -0.976 0.000 1.073 24 L CA 0.782 55.190 54.840 -0.719 0.000 0.745 24 L CB -0.485 41.148 42.059 -0.710 0.000 0.894 24 L HN 0.244 nan 8.230 nan 0.000 0.432 25 I N -0.091 120.104 120.570 -0.624 0.000 2.163 25 I HA -0.314 3.854 4.170 -0.003 0.000 0.243 25 I C 2.175 178.098 176.117 -0.324 0.000 1.085 25 I CA 1.532 62.566 61.300 -0.443 0.000 1.347 25 I CB -1.263 36.569 38.000 -0.279 0.000 1.044 25 I HN 0.309 nan 8.210 nan 0.000 0.408 26 D N 1.207 121.447 120.400 -0.265 0.000 2.092 26 D HA -0.185 4.453 4.640 -0.003 0.000 0.193 26 D C 2.388 178.609 176.300 -0.132 0.000 0.994 26 D CA 0.925 54.827 54.000 -0.163 0.000 0.828 26 D CB -0.468 40.252 40.800 -0.132 0.000 0.963 26 D HN 0.268 nan 8.370 nan 0.000 0.450 27 L N 0.084 121.188 121.223 -0.198 0.000 1.971 27 L HA -0.250 4.088 4.340 -0.003 0.000 0.215 27 L C 2.437 179.364 176.870 0.094 0.000 1.072 27 L CA 1.471 56.258 54.840 -0.089 0.000 0.758 27 L CB -0.261 41.699 42.059 -0.165 0.000 0.889 27 L HN -0.043 nan 8.230 nan 0.000 0.433 28 F N 0.352 120.240 119.950 -0.104 0.000 2.126 28 F HA -0.232 4.293 4.527 -0.003 0.000 0.299 28 F C 2.559 178.261 175.800 -0.162 0.000 1.096 28 F CA 1.044 58.915 58.000 -0.214 0.000 1.255 28 F CB -1.566 37.085 39.000 -0.582 0.000 0.997 28 F HN 0.267 nan 8.300 nan 0.000 0.479 29 N N 0.016 118.741 118.700 0.042 0.000 2.223 29 N HA -0.122 4.616 4.740 -0.003 0.000 0.185 29 N C 1.858 177.442 175.510 0.123 0.000 1.016 29 N CA 1.415 54.510 53.050 0.074 0.000 0.863 29 N CB -0.461 38.013 38.487 -0.021 0.000 0.983 29 N HN 0.200 nan 8.380 nan 0.000 0.429 30 S N -0.333 115.424 115.700 0.096 0.000 2.436 30 S HA 0.016 4.484 4.470 -0.003 0.000 0.228 30 S C 0.984 175.663 174.600 0.131 0.000 1.014 30 S CA 0.331 58.580 58.200 0.082 0.000 0.950 30 S CB -0.040 63.187 63.200 0.045 0.000 0.784 30 S HN 0.238 nan 8.310 nan 0.000 0.504 31 T N 2.553 117.225 114.554 0.196 0.000 2.900 31 T HA 0.187 4.535 4.350 -0.003 0.000 0.307 31 T C 0.072 174.933 174.700 0.267 0.000 1.065 31 T CA 0.225 62.448 62.100 0.205 0.000 1.105 31 T CB 0.865 69.858 68.868 0.209 0.000 0.979 31 T HN 0.135 nan 8.240 nan 0.000 0.544 32 S N 2.385 118.201 115.700 0.193 0.000 2.498 32 S HA 0.536 5.005 4.470 -0.003 0.000 0.324 32 S C -0.500 174.206 174.600 0.177 0.000 1.071 32 S CA -0.835 57.480 58.200 0.191 0.000 1.113 32 S CB -0.206 63.060 63.200 0.110 0.000 0.976 32 S HN 0.513 nan 8.310 nan 0.000 0.462 33 I N 5.437 126.145 120.570 0.230 0.000 2.330 33 I HA 0.320 4.488 4.170 -0.003 0.000 0.289 33 I C 0.323 176.533 176.117 0.155 0.000 1.001 33 I CA -0.720 60.681 61.300 0.168 0.000 1.193 33 I CB 1.505 39.549 38.000 0.074 0.000 1.345 33 I HN 0.658 nan 8.210 nan 0.000 0.461 34 N N 4.381 123.188 118.700 0.179 0.000 2.254 34 N HA -0.013 4.725 4.740 -0.003 0.000 0.190 34 N C 0.313 175.920 175.510 0.161 0.000 1.107 34 N CA 0.088 53.219 53.050 0.134 0.000 0.869 34 N CB -0.037 38.506 38.487 0.094 0.000 0.983 34 N HN 0.591 nan 8.380 nan 0.000 0.487 35 H N -1.027 118.038 119.070 -0.008 0.000 2.676 35 H HA 0.426 4.980 4.556 -0.003 0.000 0.352 35 H C -1.144 174.171 175.328 -0.021 0.000 1.193 35 H CA -0.909 55.129 56.048 -0.017 0.000 1.243 35 H CB 0.646 30.390 29.762 -0.031 0.000 1.751 35 H HN -0.122 nan 8.280 nan 0.000 0.567 36 D N 1.016 121.376 120.400 -0.066 0.000 2.416 36 D HA 0.292 4.931 4.640 -0.003 0.000 0.240 36 D C -0.889 175.271 176.300 -0.234 0.000 1.250 36 D CA 0.013 53.941 54.000 -0.119 0.000 0.967 36 D CB -0.383 40.408 40.800 -0.014 0.000 1.059 36 D HN 0.419 nan 8.370 nan 0.000 0.512 37 V N 3.266 122.956 119.914 -0.374 0.000 2.971 37 V HA 0.453 4.571 4.120 -0.003 0.000 0.309 37 V C -1.619 174.291 176.094 -0.307 0.000 1.130 37 V CA -0.833 61.240 62.300 -0.378 0.000 0.964 37 V CB 2.207 33.642 31.823 -0.648 0.000 1.029 37 V HN 0.426 nan 8.190 nan 0.000 0.427 38 Q N 4.361 124.014 119.800 -0.245 0.000 2.368 38 Q HA 0.549 4.888 4.340 -0.003 0.000 0.256 38 Q C -0.966 174.788 176.000 -0.410 0.000 0.980 38 Q CA -0.080 55.554 55.803 -0.282 0.000 0.887 38 Q CB 0.927 29.560 28.738 -0.175 0.000 1.221 38 Q HN 0.921 nan 8.270 nan 0.000 0.458 39 C N 3.023 121.967 119.300 -0.593 0.000 2.370 39 C HA 0.878 5.336 4.460 -0.003 0.000 0.354 39 C C -0.431 174.173 174.990 -0.644 0.000 1.218 39 C CA -0.707 57.830 59.018 -0.803 0.000 2.154 39 C CB 0.736 27.420 27.740 -1.760 0.000 2.391 39 C HN 0.673 nan 8.230 nan 0.000 0.540 40 V N 2.534 122.200 119.914 -0.414 0.000 2.851 40 V HA 0.491 4.609 4.120 -0.003 0.000 0.307 40 V C -0.823 175.240 176.094 -0.052 0.000 1.129 40 V CA -0.464 61.673 62.300 -0.273 0.000 0.932 40 V CB 2.012 33.587 31.823 -0.414 0.000 1.024 40 V HN 0.629 nan 8.190 nan 0.000 0.426 41 V N 3.539 123.477 119.914 0.041 0.000 2.305 41 V HA 0.681 4.799 4.120 -0.003 0.000 0.275 41 V C 0.409 176.552 176.094 0.082 0.000 1.020 41 V CA -0.448 61.903 62.300 0.085 0.000 0.811 41 V CB 1.415 33.334 31.823 0.159 0.000 1.031 41 V HN 1.006 nan 8.190 nan 0.000 0.439 42 A N 3.928 126.796 122.820 0.079 0.000 2.328 42 A HA 0.851 5.170 4.320 -0.003 0.000 0.284 42 A C 0.313 177.980 177.584 0.139 0.000 1.160 42 A CA -0.004 52.097 52.037 0.107 0.000 0.818 42 A CB 0.927 19.983 19.000 0.093 0.000 1.087 42 A HN 1.023 nan 8.150 nan 0.000 0.504 43 S N 1.517 117.312 115.700 0.158 0.000 2.588 43 S HA 0.742 5.211 4.470 -0.003 0.000 0.275 43 S C 0.038 174.744 174.600 0.177 0.000 1.130 43 S CA 0.097 58.433 58.200 0.227 0.000 0.855 43 S CB 1.056 64.417 63.200 0.270 0.000 1.116 43 S HN 1.518 nan 8.310 nan 0.000 0.472 44 T N 1.262 115.930 114.554 0.189 0.000 2.802 44 T HA 0.289 4.637 4.350 -0.003 0.000 0.305 44 T C 1.590 176.384 174.700 0.157 0.000 1.053 44 T CA 0.124 62.295 62.100 0.118 0.000 1.058 44 T CB -0.004 68.903 68.868 0.065 0.000 0.988 44 T HN 0.887 nan 8.240 nan 0.000 0.539 45 S N 2.457 118.204 115.700 0.077 0.000 2.414 45 S HA -0.272 4.197 4.470 -0.003 0.000 0.238 45 S C 2.351 176.983 174.600 0.053 0.000 1.055 45 S CA 1.849 60.073 58.200 0.040 0.000 1.174 45 S CB -1.567 61.629 63.200 -0.006 0.000 1.087 45 S HN 0.917 nan 8.310 nan 0.000 0.428 46 S N 2.452 118.191 115.700 0.065 0.000 2.393 46 S HA -0.280 4.189 4.470 -0.003 0.000 0.235 46 S C 1.590 176.143 174.600 -0.079 0.000 1.061 46 S CA 2.132 60.316 58.200 -0.026 0.000 1.129 46 S CB -1.061 62.100 63.200 -0.065 0.000 1.011 46 S HN 0.725 nan 8.310 nan 0.000 0.436 47 H N 0.912 120.038 119.070 0.093 0.000 2.547 47 H HA 0.371 4.924 4.556 -0.004 0.000 0.266 47 H C 1.689 177.042 175.328 0.041 0.000 0.988 47 H CA 0.019 56.097 56.048 0.050 0.000 1.147 47 H CB -0.397 29.376 29.762 0.018 0.000 1.365 47 H HN 0.214 nan 8.280 nan 0.000 0.589 48 L N 0.007 121.324 121.223 0.157 0.000 2.042 48 L HA -0.247 4.091 4.340 -0.003 0.000 0.210 48 L C 2.505 179.508 176.870 0.221 0.000 1.076 48 L CA 1.138 56.076 54.840 0.164 0.000 0.749 48 L CB -0.362 41.763 42.059 0.111 0.000 0.893 48 L HN 0.451 nan 8.230 nan 0.000 0.432 49 A N -0.304 122.596 122.820 0.132 0.000 1.858 49 A HA -0.304 4.014 4.320 -0.003 0.000 0.216 49 A C 2.312 180.000 177.584 0.174 0.000 1.190 49 A CA 2.055 54.229 52.037 0.228 0.000 0.617 49 A CB -0.633 18.413 19.000 0.077 0.000 0.827 49 A HN 0.495 nan 8.150 nan 0.000 0.443 50 M N -0.258 119.388 119.600 0.077 0.000 2.065 50 M HA -0.177 4.301 4.480 -0.003 0.000 0.259 50 M C 2.009 178.321 176.300 0.021 0.000 1.069 50 M CA 2.614 57.932 55.300 0.031 0.000 1.110 50 M CB -0.772 31.825 32.600 -0.005 0.000 1.328 50 M HN 0.393 nan 8.290 nan 0.000 0.405 51 T N 0.969 115.540 114.554 0.028 0.000 2.699 51 T HA -0.234 4.114 4.350 -0.003 0.000 0.268 51 T C 1.779 176.493 174.700 0.022 0.000 1.036 51 T CA 1.993 64.092 62.100 -0.001 0.000 1.147 51 T CB -0.438 68.438 68.868 0.015 0.000 0.862 51 T HN 0.493 nan 8.240 nan 0.000 0.446 52 K N 1.006 121.452 120.400 0.076 0.000 2.148 52 K HA -0.100 4.218 4.320 -0.003 0.000 0.204 52 K C 2.325 178.919 176.600 -0.010 0.000 1.050 52 K CA 1.296 57.602 56.287 0.031 0.000 0.942 52 K CB -0.051 32.463 32.500 0.022 0.000 0.724 52 K HN 0.491 nan 8.250 nan 0.000 0.446 53 E N 0.348 120.557 120.200 0.015 0.000 2.299 53 E HA -0.103 4.245 4.350 -0.003 0.000 0.193 53 E C 1.506 178.092 176.600 -0.023 0.000 0.998 53 E CA 0.378 56.776 56.400 -0.003 0.000 0.851 53 E CB 0.305 30.016 29.700 0.017 0.000 0.795 53 E HN 0.288 nan 8.360 nan 0.000 0.492 54 R N -0.123 120.357 120.500 -0.033 0.000 2.221 54 R HA 0.268 4.607 4.340 -0.003 0.000 0.195 54 R C 0.901 177.164 176.300 -0.062 0.000 0.956 54 R CA -0.270 55.798 56.100 -0.054 0.000 1.064 54 R CB 0.307 30.563 30.300 -0.074 0.000 1.049 54 R HN 0.135 nan 8.270 nan 0.000 0.534 55 L N 2.651 123.839 121.223 -0.058 0.000 2.513 55 L HA -0.024 4.315 4.340 -0.003 0.000 0.272 55 L C 0.809 177.660 176.870 -0.032 0.000 1.187 55 L CA 0.583 55.387 54.840 -0.061 0.000 0.895 55 L CB 0.954 42.990 42.059 -0.038 0.000 1.147 55 L HN 0.237 nan 8.230 nan 0.000 0.483 56 S N 1.863 117.547 115.700 -0.027 0.000 2.787 56 S HA 0.040 4.508 4.470 -0.003 0.000 0.255 56 S C 0.443 175.057 174.600 0.024 0.000 1.051 56 S CA -0.466 57.729 58.200 -0.008 0.000 1.124 56 S CB -0.014 63.169 63.200 -0.030 0.000 1.104 56 S HN 0.697 nan 8.310 nan 0.000 0.623 57 H N 3.998 123.049 119.070 -0.032 0.000 2.848 57 H HA 0.261 4.816 4.556 -0.002 0.000 0.317 57 H C -1.746 173.669 175.328 0.144 0.000 1.046 57 H CA -0.813 55.270 56.048 0.058 0.000 1.470 57 H CB 1.613 31.405 29.762 0.051 0.000 1.483 57 H HN 0.152 nan 8.280 nan 0.000 0.548 58 P HA -0.115 nan 4.420 nan 0.000 0.219 58 P C 0.776 178.230 177.300 0.256 0.000 1.146 58 P CA 1.207 64.401 63.100 0.156 0.000 0.808 58 P CB 0.397 32.117 31.700 0.032 0.000 0.779 59 K N -1.455 119.256 120.400 0.518 0.000 2.444 59 K HA 0.137 4.455 4.320 -0.003 0.000 0.193 59 K C 0.259 176.806 176.600 -0.089 0.000 1.024 59 K CA 0.205 56.580 56.287 0.147 0.000 1.077 59 K CB -0.098 32.407 32.500 0.009 0.000 0.833 59 K HN 0.227 nan 8.250 nan 0.000 0.517 60 F N 0.526 120.474 119.950 -0.003 0.000 2.541 60 F HA 0.350 4.875 4.527 -0.003 0.000 0.331 60 F C 0.291 176.036 175.800 -0.091 0.000 1.057 60 F CA -1.233 56.716 58.000 -0.084 0.000 0.975 60 F CB 1.536 40.510 39.000 -0.042 0.000 1.246 60 F HN -0.279 nan 8.300 nan 0.000 0.484 61 V N 0.312 120.244 119.914 0.029 0.000 3.048 61 V HA 0.578 4.696 4.120 -0.003 0.000 0.303 61 V C -0.964 175.119 176.094 -0.018 0.000 1.214 61 V CA -1.146 61.126 62.300 -0.046 0.000 0.984 61 V CB 1.666 33.358 31.823 -0.219 0.000 1.054 61 V HN 0.537 nan 8.190 nan 0.000 0.430 62 I N 1.968 122.569 120.570 0.052 0.000 2.713 62 I HA 0.884 5.052 4.170 -0.003 0.000 0.300 62 I C 0.511 176.721 176.117 0.156 0.000 1.009 62 I CA -0.249 61.112 61.300 0.102 0.000 1.305 62 I CB 1.308 39.383 38.000 0.127 0.000 1.430 62 I HN 1.156 nan 8.210 nan 0.000 0.546 63 A N 2.950 125.878 122.820 0.180 0.000 2.488 63 A HA 0.784 5.102 4.320 -0.003 0.000 0.298 63 A C -0.300 177.411 177.584 0.213 0.000 1.044 63 A CA -0.441 51.747 52.037 0.252 0.000 0.693 63 A CB 1.443 20.606 19.000 0.272 0.000 1.272 63 A HN 0.897 nan 8.150 nan 0.000 0.402 64 A N 0.746 123.703 122.820 0.229 0.000 2.260 64 A HA 0.657 4.976 4.320 -0.003 0.000 0.278 64 A C 0.497 178.144 177.584 0.105 0.000 1.269 64 A CA 0.132 52.263 52.037 0.156 0.000 0.824 64 A CB 0.314 19.401 19.000 0.144 0.000 1.238 64 A HN 0.842 nan 8.150 nan 0.000 0.507 65 Q N -0.925 118.903 119.800 0.047 0.000 2.064 65 Q HA 0.271 4.609 4.340 -0.003 0.000 0.213 65 Q C -0.821 175.159 176.000 -0.033 0.000 0.779 65 Q CA -0.080 55.727 55.803 0.008 0.000 1.032 65 Q CB 0.653 29.380 28.738 -0.018 0.000 1.203 65 Q HN 0.719 nan 8.270 nan 0.000 0.457 66 N N -0.306 118.367 118.700 -0.045 0.000 3.322 66 N HA 0.510 5.249 4.740 -0.003 0.000 0.233 66 N C -1.667 173.786 175.510 -0.095 0.000 1.399 66 N CA 0.547 53.552 53.050 -0.076 0.000 0.894 66 N CB 2.067 40.496 38.487 -0.095 0.000 1.440 66 N HN 0.089 nan 8.380 nan 0.000 0.503 67 A N -0.847 121.915 122.820 -0.097 0.000 2.467 67 A HA 0.212 4.531 4.320 -0.003 0.000 0.685 67 A C 0.427 177.931 177.584 -0.134 0.000 0.168 67 A CA 0.466 52.442 52.037 -0.103 0.000 0.046 67 A CB -1.584 17.359 19.000 -0.095 0.000 3.967 67 A HN 1.076 nan 8.150 nan 0.000 0.547 68 G N -0.297 108.433 108.800 -0.118 0.000 3.941 68 G HA2 0.346 4.305 3.960 -0.003 0.000 0.222 68 G HA3 0.346 4.305 3.960 -0.003 0.000 0.222 68 G C -0.154 174.688 174.900 -0.097 0.000 1.118 68 G CA 0.628 45.651 45.100 -0.127 0.000 0.880 68 G HN 1.214 nan 8.290 nan 0.000 0.546 69 N N 1.962 120.615 118.700 -0.078 0.000 2.414 69 N HA 0.241 4.979 4.740 -0.003 0.000 0.268 69 N C 1.472 176.953 175.510 -0.050 0.000 1.286 69 N CA 0.553 53.572 53.050 -0.053 0.000 0.896 69 N CB 1.521 39.983 38.487 -0.041 0.000 1.093 69 N HN 0.150 nan 8.380 nan 0.000 0.480 70 A N 2.816 125.616 122.820 -0.033 0.000 2.009 70 A HA -0.273 4.046 4.320 -0.003 0.000 0.222 70 A C 1.496 179.080 177.584 -0.000 0.000 1.175 70 A CA 1.713 53.741 52.037 -0.015 0.000 0.651 70 A CB -0.197 18.801 19.000 -0.004 0.000 0.815 70 A HN 0.623 nan 8.150 nan 0.000 0.459 71 D N 0.233 120.630 120.400 -0.005 0.000 2.084 71 D HA 0.130 4.769 4.640 -0.003 0.000 0.196 71 D C 1.535 177.839 176.300 0.007 0.000 0.985 71 D CA 1.143 55.146 54.000 0.005 0.000 0.826 71 D CB -0.922 39.878 40.800 -0.001 0.000 0.978 71 D HN 0.513 nan 8.370 nan 0.000 0.456 81 A N 0.705 123.601 122.820 0.126 0.000 1.873 81 A HA -0.205 4.113 4.320 -0.003 0.000 0.218 81 A C 2.308 179.980 177.584 0.147 0.000 1.193 81 A CA 2.737 54.855 52.037 0.135 0.000 0.629 81 A CB -0.692 18.355 19.000 0.079 0.000 0.826 81 A HN 0.406 nan 8.150 nan 0.000 0.447 82 S N -0.118 115.651 115.700 0.116 0.000 2.359 82 S HA -0.177 4.291 4.470 -0.003 0.000 0.222 82 S C 1.881 176.598 174.600 0.194 0.000 1.038 82 S CA 1.689 59.959 58.200 0.116 0.000 1.051 82 S CB -0.659 62.575 63.200 0.056 0.000 0.944 82 S HN 0.493 nan 8.310 nan 0.000 0.433 83 L N 0.950 122.311 121.223 0.230 0.000 1.997 83 L HA -0.229 4.110 4.340 -0.003 0.000 0.216 83 L C 2.562 179.644 176.870 0.354 0.000 1.074 83 L CA 1.511 56.558 54.840 0.346 0.000 0.763 83 L CB -0.583 41.720 42.059 0.408 0.000 0.890 83 L HN 0.197 nan 8.230 nan 0.000 0.434 84 K N 0.335 120.952 120.400 0.361 0.000 2.074 84 K HA -0.256 4.062 4.320 -0.003 0.000 0.209 84 K C 1.709 178.356 176.600 0.078 0.000 1.048 84 K CA 2.020 58.369 56.287 0.104 0.000 0.926 84 K CB -0.388 32.172 32.500 0.101 0.000 0.713 84 K HN 0.275 nan 8.250 nan 0.000 0.444 85 D N -1.489 118.991 120.400 0.133 0.000 2.183 85 D HA -0.119 4.520 4.640 -0.003 0.000 0.203 85 D C 1.480 177.867 176.300 0.145 0.000 0.969 85 D CA 0.546 54.612 54.000 0.111 0.000 0.842 85 D CB -0.083 40.783 40.800 0.110 0.000 0.957 85 D HN 0.220 nan 8.370 nan 0.000 0.484 86 F N 0.169 120.148 119.950 0.048 0.000 2.451 86 F HA 0.145 4.671 4.527 -0.002 0.000 0.299 86 F C 1.633 177.456 175.800 0.038 0.000 1.101 86 F CA 1.417 59.444 58.000 0.045 0.000 1.436 86 F CB 0.216 39.251 39.000 0.059 0.000 1.074 86 F HN 0.083 nan 8.300 nan 0.000 0.553 87 G N 0.404 109.182 108.800 -0.037 0.000 2.135 87 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.183 87 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.183 87 G C -0.554 174.329 174.900 -0.028 0.000 1.004 87 G CA -0.014 45.015 45.100 -0.119 0.000 0.677 87 G HN 0.283 nan 8.290 nan 0.000 0.512 88 V N 0.533 120.503 119.914 0.093 0.000 2.370 88 V HA 0.430 4.548 4.120 -0.003 0.000 0.283 88 V C 0.759 176.871 176.094 0.029 0.000 1.023 88 V CA -0.033 62.369 62.300 0.170 0.000 0.857 88 V CB 1.370 33.395 31.823 0.336 0.000 0.985 88 V HN 0.399 nan 8.190 nan 0.000 0.443 89 N N 2.327 121.055 118.700 0.048 0.000 2.181 89 N HA 0.164 4.903 4.740 -0.003 0.000 0.207 89 N C -0.560 174.980 175.510 0.050 0.000 1.182 89 N CA -0.223 52.712 53.050 -0.191 0.000 0.893 89 N CB 0.599 39.014 38.487 -0.120 0.000 1.032 89 N HN 0.566 nan 8.380 nan 0.000 0.513 90 W N 1.271 122.646 121.300 0.125 0.000 2.627 90 W HA 0.663 5.321 4.660 -0.003 0.000 0.339 90 W C -0.565 176.114 176.519 0.266 0.000 1.058 90 W CA -0.571 56.887 57.345 0.188 0.000 1.223 90 W CB 1.205 30.731 29.460 0.110 0.000 1.389 90 W HN -0.263 nan 8.180 nan 0.000 0.541 91 I N 1.846 122.654 120.570 0.397 0.000 2.752 91 I HA 0.465 4.634 4.170 -0.003 0.000 0.295 91 I C -1.528 174.694 176.117 0.175 0.000 1.219 91 I CA -0.954 60.491 61.300 0.240 0.000 1.030 91 I CB 1.698 39.756 38.000 0.096 0.000 1.259 91 I HN 0.027 nan 8.210 nan 0.000 0.423 92 V N 7.677 127.671 119.914 0.133 0.000 2.370 92 V HA 0.529 4.648 4.120 -0.003 0.000 0.283 92 V C -0.317 175.810 176.094 0.055 0.000 1.023 92 V CA -0.322 62.042 62.300 0.107 0.000 0.857 92 V CB 1.285 33.172 31.823 0.106 0.000 0.985 92 V HN 0.455 nan 8.190 nan 0.000 0.443 93 L N 3.235 124.487 121.223 0.048 0.000 2.371 93 L HA 0.877 5.216 4.340 -0.003 0.000 0.262 93 L C 0.987 177.881 176.870 0.041 0.000 1.006 93 L CA -0.320 54.534 54.840 0.024 0.000 0.818 93 L CB 1.991 44.041 42.059 -0.015 0.000 1.354 93 L HN 0.749 nan 8.230 nan 0.000 0.415 94 G N -0.500 108.324 108.800 0.039 0.000 2.157 94 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.248 94 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.248 94 G C 0.288 175.217 174.900 0.048 0.000 0.979 94 G CA 0.090 45.210 45.100 0.033 0.000 0.650 94 G HN 0.828 nan 8.290 nan 0.000 0.529 95 H N 1.566 120.634 119.070 -0.004 0.000 3.064 95 H HA 0.207 4.760 4.556 -0.004 0.000 0.329 95 H C 2.141 177.478 175.328 0.014 0.000 1.020 95 H CA 1.280 57.325 56.048 -0.005 0.000 1.402 95 H CB 0.895 30.649 29.762 -0.013 0.000 1.379 95 H HN 0.443 nan 8.280 nan 0.000 0.594 96 S N 3.175 118.487 115.700 -0.646 0.000 2.380 96 S HA -0.254 4.215 4.470 -0.003 0.000 0.229 96 S C 1.740 176.316 174.600 -0.040 0.000 1.043 96 S CA 1.587 59.586 58.200 -0.335 0.000 1.038 96 S CB -0.280 62.687 63.200 -0.388 0.000 0.872 96 S HN 0.820 nan 8.310 nan 0.000 0.456 97 E N 1.287 121.562 120.200 0.125 0.000 2.160 97 E HA -0.188 4.161 4.350 -0.003 0.000 0.195 97 E C 2.365 179.221 176.600 0.426 0.000 0.991 97 E CA 0.807 57.434 56.400 0.379 0.000 0.810 97 E CB -0.071 29.856 29.700 0.379 0.000 0.742 97 E HN 0.517 nan 8.360 nan 0.000 0.466 98 R N 0.108 120.799 120.500 0.318 0.000 2.055 98 R HA -0.035 4.303 4.340 -0.003 0.000 0.228 98 R C 2.511 178.958 176.300 0.245 0.000 1.143 98 R CA 1.143 57.406 56.100 0.271 0.000 0.945 98 R CB -0.470 29.901 30.300 0.118 0.000 0.841 98 R HN 0.191 nan 8.270 nan 0.000 0.429 99 R N 0.407 120.988 120.500 0.135 0.000 2.139 99 R HA -0.100 4.238 4.340 -0.003 0.000 0.243 99 R C 2.184 178.522 176.300 0.064 0.000 1.145 99 R CA 1.557 57.703 56.100 0.077 0.000 0.976 99 R CB -0.326 29.989 30.300 0.025 0.000 0.866 99 R HN 0.201 nan 8.270 nan 0.000 0.449 100 A N 0.145 123.016 122.820 0.085 0.000 1.871 100 A HA -0.024 4.294 4.320 -0.003 0.000 0.211 100 A C 1.595 179.110 177.584 -0.116 0.000 1.207 100 A CA 0.636 52.652 52.037 -0.035 0.000 0.620 100 A CB -0.335 18.623 19.000 -0.070 0.000 0.860 100 A HN 0.255 nan 8.150 nan 0.000 0.450 101 Y N -2.559 117.753 120.300 0.020 0.000 2.448 101 Y HA 0.079 4.623 4.550 -0.011 0.000 0.289 101 Y C 1.267 176.974 175.900 -0.321 0.000 1.114 101 Y CA 0.832 58.844 58.100 -0.147 0.000 1.235 101 Y CB 0.045 38.389 38.460 -0.194 0.000 1.045 101 Y HN 0.406 nan 8.280 nan 0.000 0.554 102 Y N -0.721 119.663 120.300 0.138 0.000 2.507 102 Y HA 0.387 4.938 4.550 0.002 0.000 0.254 102 Y C 1.485 177.408 175.900 0.038 0.000 1.171 102 Y CA -0.315 57.831 58.100 0.077 0.000 1.238 102 Y CB 0.428 38.928 38.460 0.067 0.000 1.148 102 Y HN 0.053 nan 8.280 nan 0.000 0.525 103 G N 1.540 110.407 108.800 0.111 0.000 2.333 103 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.296 103 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.296 103 G C -0.296 174.645 174.900 0.068 0.000 1.059 103 G CA -0.086 45.049 45.100 0.057 0.000 1.050 103 G HN 0.473 nan 8.290 nan 0.000 0.508 104 E N 1.132 121.379 120.200 0.080 0.000 2.014 104 E HA 0.351 4.699 4.350 -0.003 0.000 0.275 104 E C 1.214 177.832 176.600 0.030 0.000 0.997 104 E CA 0.121 56.555 56.400 0.056 0.000 0.804 104 E CB 0.706 30.445 29.700 0.064 0.000 1.090 104 E HN 0.542 nan 8.360 nan 0.000 0.401 105 T N 0.575 115.140 114.554 0.018 0.000 2.754 105 T HA 0.084 4.433 4.350 -0.003 0.000 0.286 105 T C 1.092 175.794 174.700 0.003 0.000 0.997 105 T CA -0.575 61.529 62.100 0.008 0.000 0.982 105 T CB 0.655 69.526 68.868 0.005 0.000 1.027 105 T HN 0.165 nan 8.240 nan 0.000 0.529 106 N N 0.484 119.183 118.700 -0.002 0.000 2.289 106 N HA -0.049 4.689 4.740 -0.003 0.000 0.184 106 N C 1.710 177.216 175.510 -0.007 0.000 1.016 106 N CA 1.058 54.104 53.050 -0.007 0.000 0.872 106 N CB -0.403 38.079 38.487 -0.009 0.000 0.973 106 N HN 0.659 nan 8.380 nan 0.000 0.433 107 E N 0.227 120.425 120.200 -0.003 0.000 2.051 107 E HA 0.058 4.407 4.350 -0.003 0.000 0.189 107 E C 1.923 178.518 176.600 -0.008 0.000 0.979 107 E CA 0.317 56.715 56.400 -0.004 0.000 0.803 107 E CB -0.191 29.509 29.700 0.000 0.000 0.761 107 E HN 0.207 nan 8.360 nan 0.000 0.451 108 I N 0.639 121.207 120.570 -0.005 0.000 2.118 108 I HA -0.249 3.919 4.170 -0.003 0.000 0.241 108 I C 2.206 178.313 176.117 -0.016 0.000 1.070 108 I CA 1.125 62.421 61.300 -0.007 0.000 1.327 108 I CB -1.157 36.845 38.000 0.003 0.000 1.034 108 I HN 0.003 nan 8.210 nan 0.000 0.405 109 V N 1.459 121.365 119.914 -0.013 0.000 2.287 109 V HA -0.290 3.829 4.120 -0.003 0.000 0.248 109 V C 2.888 178.960 176.094 -0.036 0.000 1.053 109 V CA 1.991 64.279 62.300 -0.021 0.000 1.027 109 V CB -1.176 30.639 31.823 -0.014 0.000 0.646 109 V HN 0.494 nan 8.190 nan 0.000 0.447 110 A N -0.272 122.529 122.820 -0.033 0.000 1.908 110 A HA -0.285 4.034 4.320 -0.003 0.000 0.218 110 A C 2.010 179.565 177.584 -0.049 0.000 1.181 110 A CA 2.176 54.188 52.037 -0.042 0.000 0.627 110 A CB -0.643 18.342 19.000 -0.026 0.000 0.818 110 A HN 0.570 nan 8.150 nan 0.000 0.445 111 D N -0.243 120.134 120.400 -0.038 0.000 2.078 111 D HA -0.126 4.512 4.640 -0.003 0.000 0.193 111 D C 1.969 178.236 176.300 -0.056 0.000 0.990 111 D CA 1.503 55.478 54.000 -0.040 0.000 0.827 111 D CB -0.344 40.438 40.800 -0.029 0.000 0.975 111 D HN 0.483 nan 8.370 nan 0.000 0.451 112 K N 0.493 120.858 120.400 -0.058 0.000 2.034 112 K HA -0.138 4.180 4.320 -0.003 0.000 0.214 112 K C 2.246 178.788 176.600 -0.096 0.000 1.051 112 K CA 0.980 57.221 56.287 -0.078 0.000 0.931 112 K CB -0.452 32.005 32.500 -0.071 0.000 0.715 112 K HN -0.027 nan 8.250 nan 0.000 0.446 113 V N 1.395 121.255 119.914 -0.089 0.000 2.317 113 V HA -0.330 3.789 4.120 -0.003 0.000 0.251 113 V C 2.376 178.400 176.094 -0.116 0.000 1.065 113 V CA 2.177 64.413 62.300 -0.107 0.000 1.049 113 V CB -0.807 30.947 31.823 -0.116 0.000 0.651 113 V HN 0.447 nan 8.190 nan 0.000 0.450 114 A N -0.438 122.321 122.820 -0.101 0.000 1.930 114 A HA -0.057 4.261 4.320 -0.003 0.000 0.217 114 A C 2.411 179.950 177.584 -0.075 0.000 1.175 114 A CA 1.995 53.978 52.037 -0.090 0.000 0.627 114 A CB -0.690 18.269 19.000 -0.069 0.000 0.815 114 A HN 0.581 nan 8.150 nan 0.000 0.443 115 A N 0.099 122.871 122.820 -0.079 0.000 1.845 115 A HA 0.146 4.465 4.320 -0.003 0.000 0.215 115 A C 2.568 180.097 177.584 -0.091 0.000 1.195 115 A CA 2.308 54.297 52.037 -0.079 0.000 0.616 115 A CB -1.303 17.641 19.000 -0.094 0.000 0.832 115 A HN 1.129 nan 8.150 nan 0.000 0.443 116 A N -0.572 122.159 122.820 -0.148 0.000 1.892 116 A HA -0.120 4.199 4.320 -0.003 0.000 0.218 116 A C 2.246 179.839 177.584 0.014 0.000 1.188 116 A CA 2.192 54.117 52.037 -0.187 0.000 0.631 116 A CB -1.216 17.643 19.000 -0.235 0.000 0.822 116 A HN 0.512 nan 8.150 nan 0.000 0.447 117 V N -0.328 119.568 119.914 -0.030 0.000 2.392 117 V HA -0.268 3.851 4.120 -0.003 0.000 0.249 117 V C 2.996 179.095 176.094 0.008 0.000 1.059 117 V CA 2.029 64.315 62.300 -0.024 0.000 1.051 117 V CB -1.189 30.578 31.823 -0.093 0.000 0.658 117 V HN 0.651 nan 8.190 nan 0.000 0.455 118 A N -0.603 122.218 122.820 0.003 0.000 1.968 118 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 118 A C 2.282 179.901 177.584 0.058 0.000 1.169 118 A CA 1.753 53.799 52.037 0.015 0.000 0.638 118 A CB -0.412 18.588 19.000 -0.001 0.000 0.812 118 A HN 0.519 nan 8.150 nan 0.000 0.446 119 S N -1.066 114.705 115.700 0.118 0.000 2.603 119 S HA 0.349 4.817 4.470 -0.003 0.000 0.220 119 S C 1.242 175.999 174.600 0.262 0.000 0.967 119 S CA 0.657 58.993 58.200 0.225 0.000 0.920 119 S CB -0.137 63.246 63.200 0.304 0.000 0.773 119 S HN 1.612 nan 8.310 nan 0.000 0.529 120 G N 1.150 110.044 108.800 0.157 0.000 2.182 120 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.248 120 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.248 120 G C -0.189 174.677 174.900 -0.057 0.000 1.042 120 G CA -0.398 44.715 45.100 0.022 0.000 0.775 120 G HN 0.386 nan 8.290 nan 0.000 0.501 121 F N -0.266 119.623 119.950 -0.101 0.000 2.403 121 F HA 0.751 5.276 4.527 -0.002 0.000 0.326 121 F C 0.958 176.600 175.800 -0.264 0.000 1.081 121 F CA -1.053 56.862 58.000 -0.143 0.000 1.041 121 F CB 1.155 40.101 39.000 -0.091 0.000 1.234 121 F HN -0.057 nan 8.300 nan 0.000 0.503 122 M N 3.042 122.467 119.600 -0.291 0.000 2.108 122 M HA 0.361 4.839 4.480 -0.003 0.000 0.354 122 M C -0.940 175.105 176.300 -0.424 0.000 1.229 122 M CA -0.480 54.419 55.300 -0.669 0.000 1.081 122 M CB 1.076 32.615 32.600 -1.769 0.000 1.606 122 M HN 0.167 nan 8.290 nan 0.000 0.467 123 V N 5.118 124.867 119.914 -0.274 0.000 2.581 123 V HA 0.534 4.652 4.120 -0.003 0.000 0.303 123 V C 0.014 176.094 176.094 -0.023 0.000 1.041 123 V CA -0.671 61.572 62.300 -0.096 0.000 0.907 123 V CB 2.247 34.018 31.823 -0.087 0.000 0.994 123 V HN 0.695 nan 8.190 nan 0.000 0.442 124 I N 3.704 124.325 120.570 0.086 0.000 2.371 124 I HA 0.570 4.739 4.170 -0.003 0.000 0.282 124 I C 0.394 176.563 176.117 0.087 0.000 1.031 124 I CA -0.299 61.083 61.300 0.137 0.000 1.180 124 I CB 1.300 39.442 38.000 0.236 0.000 1.336 124 I HN 0.752 nan 8.210 nan 0.000 0.467 125 A N 6.042 128.896 122.820 0.057 0.000 2.274 125 A HA 0.540 4.858 4.320 -0.003 0.000 0.309 125 A C -0.412 177.202 177.584 0.049 0.000 1.226 125 A CA -0.338 51.720 52.037 0.034 0.000 0.853 125 A CB 0.380 19.377 19.000 -0.005 0.000 1.146 125 A HN 0.747 nan 8.150 nan 0.000 0.518 126 C N 3.606 122.930 119.300 0.040 0.000 2.330 126 C HA 0.707 5.165 4.460 -0.003 0.000 0.344 126 C C 0.359 175.349 174.990 0.001 0.000 1.273 126 C CA -0.471 58.560 59.018 0.022 0.000 1.879 126 C CB -0.951 26.797 27.740 0.014 0.000 2.376 126 C HN 0.746 nan 8.230 nan 0.000 0.534 127 I N 0.936 121.511 120.570 0.009 0.000 2.865 127 I HA 1.009 5.178 4.170 -0.003 0.000 0.302 127 I C -0.254 175.881 176.117 0.031 0.000 1.140 127 I CA -0.365 60.950 61.300 0.024 0.000 1.021 127 I CB 2.341 40.370 38.000 0.047 0.000 1.233 127 I HN 0.794 nan 8.210 nan 0.000 0.427 128 G N 3.529 112.355 108.800 0.043 0.000 2.384 128 G HA2 0.327 4.286 3.960 -0.003 0.000 0.300 128 G HA3 0.327 4.286 3.960 -0.003 0.000 0.300 128 G C -1.935 173.016 174.900 0.085 0.000 1.582 128 G CA -0.615 44.511 45.100 0.044 0.000 0.875 128 G HN 0.996 nan 8.290 nan 0.000 0.628 129 E N -0.184 120.139 120.200 0.206 0.000 2.232 129 E HA 0.727 5.075 4.350 -0.003 0.000 0.265 129 E C 0.210 176.954 176.600 0.241 0.000 1.001 129 E CA -0.212 56.307 56.400 0.199 0.000 0.870 129 E CB 1.617 31.442 29.700 0.207 0.000 1.175 129 E HN 0.761 nan 8.360 nan 0.000 0.407 130 T N -0.784 113.871 114.554 0.169 0.000 2.897 130 T HA 0.213 4.561 4.350 -0.003 0.000 0.278 130 T C 1.262 176.093 174.700 0.220 0.000 0.981 130 T CA -0.740 61.461 62.100 0.169 0.000 0.973 130 T CB 0.836 69.751 68.868 0.079 0.000 1.092 130 T HN 0.369 nan 8.240 nan 0.000 0.543 131 L N 0.857 122.212 121.223 0.219 0.000 1.989 131 L HA -0.079 4.260 4.340 -0.003 0.000 0.211 131 L C 2.922 179.841 176.870 0.081 0.000 1.071 131 L CA 2.413 57.368 54.840 0.192 0.000 0.749 131 L CB -1.369 40.789 42.059 0.165 0.000 0.890 131 L HN 0.998 nan 8.230 nan 0.000 0.431 132 Q N -0.298 119.538 119.800 0.060 0.000 2.061 132 Q HA -0.252 4.086 4.340 -0.003 0.000 0.204 132 Q C 1.976 177.985 176.000 0.015 0.000 0.984 132 Q CA 2.395 58.215 55.803 0.028 0.000 0.846 132 Q CB -0.314 28.436 28.738 0.021 0.000 0.902 132 Q HN 0.661 nan 8.270 nan 0.000 0.421 133 E N -0.023 120.193 120.200 0.028 0.000 2.051 133 E HA -0.227 4.122 4.350 -0.003 0.000 0.192 133 E C 2.138 178.730 176.600 -0.013 0.000 0.991 133 E CA 1.232 57.643 56.400 0.017 0.000 0.799 133 E CB -0.242 29.481 29.700 0.039 0.000 0.748 133 E HN 0.405 nan 8.360 nan 0.000 0.449 134 R N 1.352 121.830 120.500 -0.037 0.000 2.066 134 R HA -0.174 4.164 4.340 -0.003 0.000 0.232 134 R C 2.031 178.254 176.300 -0.128 0.000 1.131 134 R CA 1.645 57.658 56.100 -0.145 0.000 0.955 134 R CB -0.054 30.022 30.300 -0.373 0.000 0.851 134 R HN 0.033 nan 8.270 nan 0.000 0.432 135 E N -0.113 120.036 120.200 -0.085 0.000 2.265 135 E HA -0.094 4.255 4.350 -0.003 0.000 0.196 135 E C 0.968 177.541 176.600 -0.044 0.000 0.996 135 E CA 1.516 57.879 56.400 -0.061 0.000 0.832 135 E CB 0.219 29.903 29.700 -0.026 0.000 0.756 135 E HN 0.336 nan 8.360 nan 0.000 0.491 136 S N -1.186 114.493 115.700 -0.035 0.000 2.575 136 S HA 0.202 4.671 4.470 -0.003 0.000 0.215 136 S C 1.156 175.739 174.600 -0.028 0.000 0.966 136 S CA 0.344 58.529 58.200 -0.025 0.000 0.911 136 S CB 0.978 64.170 63.200 -0.013 0.000 0.780 136 S HN 0.459 nan 8.310 nan 0.000 0.514 137 G N 2.215 110.989 108.800 -0.043 0.000 2.160 137 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.251 137 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.251 137 G C 0.702 175.585 174.900 -0.029 0.000 1.008 137 G CA 0.280 45.355 45.100 -0.042 0.000 0.724 137 G HN 0.489 nan 8.290 nan 0.000 0.514 138 R N -0.502 119.983 120.500 -0.024 0.000 2.297 138 R HA 0.123 4.461 4.340 -0.003 0.000 0.197 138 R C 2.583 178.881 176.300 -0.002 0.000 0.943 138 R CA 0.836 56.931 56.100 -0.009 0.000 1.038 138 R CB -0.229 30.070 30.300 -0.001 0.000 0.957 138 R HN 0.394 nan 8.270 nan 0.000 0.484 139 T N 1.315 115.861 114.554 -0.013 0.000 2.594 139 T HA -0.330 4.019 4.350 -0.003 0.000 0.266 139 T C 1.935 176.645 174.700 0.016 0.000 1.070 139 T CA 2.156 64.259 62.100 0.006 0.000 1.166 139 T CB -0.296 68.553 68.868 -0.031 0.000 0.862 139 T HN 0.442 nan 8.240 nan 0.000 0.436 140 A N 0.634 123.454 122.820 -0.000 0.000 1.898 140 A HA -0.032 4.287 4.320 -0.003 0.000 0.216 140 A C 2.636 180.218 177.584 -0.003 0.000 1.181 140 A CA 1.691 53.728 52.037 -0.001 0.000 0.620 140 A CB -0.914 18.089 19.000 0.005 0.000 0.819 140 A HN 0.398 nan 8.150 nan 0.000 0.442 141 V N -0.417 119.499 119.914 0.002 0.000 2.343 141 V HA -0.228 3.890 4.120 -0.003 0.000 0.247 141 V C 2.487 178.577 176.094 -0.007 0.000 1.051 141 V CA 1.929 64.231 62.300 0.002 0.000 1.036 141 V CB -1.119 30.708 31.823 0.007 0.000 0.654 141 V HN 0.342 nan 8.190 nan 0.000 0.451 142 V N 0.836 120.752 119.914 0.002 0.000 2.221 142 V HA -0.214 3.905 4.120 -0.003 0.000 0.242 142 V C 2.642 178.731 176.094 -0.008 0.000 1.041 142 V CA 2.242 64.546 62.300 0.007 0.000 0.995 142 V CB -0.645 31.196 31.823 0.031 0.000 0.635 142 V HN 0.515 nan 8.190 nan 0.000 0.448 143 V N -0.912 119.007 119.914 0.010 0.000 2.324 143 V HA -0.279 3.840 4.120 -0.003 0.000 0.250 143 V C 2.233 178.254 176.094 -0.121 0.000 1.060 143 V CA 2.243 64.539 62.300 -0.007 0.000 1.042 143 V CB -1.040 30.812 31.823 0.048 0.000 0.650 143 V HN 0.475 nan 8.190 nan 0.000 0.450 144 L N 0.349 121.481 121.223 -0.152 0.000 2.083 144 L HA -0.126 4.213 4.340 -0.003 0.000 0.209 144 L C 2.849 179.535 176.870 -0.306 0.000 1.083 144 L CA 2.135 56.788 54.840 -0.312 0.000 0.752 144 L CB -1.136 40.815 42.059 -0.179 0.000 0.899 144 L HN 0.390 nan 8.230 nan 0.000 0.433 145 T N -0.982 113.487 114.554 -0.142 0.000 2.737 145 T HA -0.214 4.135 4.350 -0.003 0.000 0.265 145 T C 1.886 176.523 174.700 -0.104 0.000 1.038 145 T CA 1.242 63.288 62.100 -0.089 0.000 1.144 145 T CB -0.188 68.660 68.868 -0.034 0.000 0.866 145 T HN 0.355 nan 8.240 nan 0.000 0.434 146 Q N 0.293 120.036 119.800 -0.095 0.000 2.045 146 Q HA -0.079 4.259 4.340 -0.003 0.000 0.206 146 Q C 2.358 178.291 176.000 -0.112 0.000 0.991 146 Q CA 1.529 57.287 55.803 -0.075 0.000 0.851 146 Q CB -0.368 28.344 28.738 -0.044 0.000 0.911 146 Q HN 0.470 nan 8.270 nan 0.000 0.418 147 I N 0.100 120.547 120.570 -0.205 0.000 2.394 147 I HA -0.236 3.932 4.170 -0.003 0.000 0.251 147 I C 2.063 178.000 176.117 -0.300 0.000 1.136 147 I CA 0.846 61.992 61.300 -0.256 0.000 1.425 147 I CB -0.126 37.645 38.000 -0.382 0.000 1.079 147 I HN 0.192 nan 8.210 nan 0.000 0.425 148 A N 0.705 123.288 122.820 -0.394 0.000 1.933 148 A HA -0.177 4.142 4.320 -0.003 0.000 0.218 148 A C 2.468 180.086 177.584 0.057 0.000 1.175 148 A CA 1.678 53.642 52.037 -0.122 0.000 0.628 148 A CB -0.855 18.152 19.000 0.010 0.000 0.814 148 A HN 0.543 nan 8.150 nan 0.000 0.444 149 A N -0.014 122.805 122.820 -0.003 0.000 1.877 149 A HA -0.101 4.217 4.320 -0.003 0.000 0.216 149 A C 2.128 179.724 177.584 0.022 0.000 1.186 149 A CA 1.585 53.633 52.037 0.018 0.000 0.620 149 A CB -0.592 18.404 19.000 -0.006 0.000 0.822 149 A HN 0.496 nan 8.150 nan 0.000 0.443 150 I N -0.319 120.252 120.570 0.001 0.000 2.179 150 I HA -0.264 3.904 4.170 -0.003 0.000 0.242 150 I C 2.975 179.093 176.117 0.003 0.000 1.088 150 I CA 1.046 62.329 61.300 -0.029 0.000 1.357 150 I CB -0.321 37.640 38.000 -0.065 0.000 1.051 150 I HN 0.352 nan 8.210 nan 0.000 0.409 151 A N 1.542 124.464 122.820 0.170 0.000 1.940 151 A HA -0.267 4.052 4.320 -0.003 0.000 0.219 151 A C 2.329 180.079 177.584 0.275 0.000 1.176 151 A CA 2.113 54.395 52.037 0.409 0.000 0.631 151 A CB -0.670 18.826 19.000 0.825 0.000 0.814 151 A HN 0.557 nan 8.150 nan 0.000 0.446 152 K N -0.101 120.419 120.400 0.200 0.000 2.280 152 K HA -0.109 4.209 4.320 -0.003 0.000 0.202 152 K C 0.825 177.475 176.600 0.083 0.000 1.047 152 K CA 1.539 57.912 56.287 0.145 0.000 0.942 152 K CB -0.117 32.454 32.500 0.119 0.000 0.739 152 K HN 0.349 nan 8.250 nan 0.000 0.457 153 K N 1.107 121.532 120.400 0.042 0.000 2.493 153 K HA 0.256 4.574 4.320 -0.003 0.000 0.207 153 K C -0.338 176.246 176.600 -0.027 0.000 1.033 153 K CA -0.041 56.248 56.287 0.003 0.000 1.161 153 K CB 0.218 32.707 32.500 -0.018 0.000 0.873 153 K HN 0.165 nan 8.250 nan 0.000 0.491 154 L N 0.468 121.686 121.223 -0.008 0.000 2.327 154 L HA 0.455 4.794 4.340 -0.003 0.000 0.258 154 L C -0.516 176.389 176.870 0.057 0.000 1.024 154 L CA -1.279 53.529 54.840 -0.053 0.000 0.825 154 L CB 1.841 43.732 42.059 -0.280 0.000 1.386 154 L HN -0.092 nan 8.230 nan 0.000 0.417 155 K N -0.212 120.219 120.400 0.051 0.000 2.238 155 K HA 0.413 4.731 4.320 -0.003 0.000 0.239 155 K C 0.129 176.865 176.600 0.227 0.000 0.987 155 K CA -0.995 55.364 56.287 0.119 0.000 0.857 155 K CB 2.022 34.564 32.500 0.069 0.000 1.154 155 K HN 0.366 nan 8.250 nan 0.000 0.439 156 K N 0.762 121.300 120.400 0.230 0.000 2.218 156 K HA -0.222 4.096 4.320 -0.003 0.000 0.205 156 K C 1.712 178.463 176.600 0.251 0.000 1.046 156 K CA 1.773 58.222 56.287 0.271 0.000 0.933 156 K CB -0.213 32.361 32.500 0.123 0.000 0.728 156 K HN 0.735 nan 8.250 nan 0.000 0.454 157 A N 1.210 124.121 122.820 0.152 0.000 1.970 157 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 157 A C 1.462 179.099 177.584 0.088 0.000 1.170 157 A CA 1.460 53.559 52.037 0.103 0.000 0.645 157 A CB -0.181 18.854 19.000 0.058 0.000 0.816 157 A HN 0.275 nan 8.150 nan 0.000 0.447 158 D N -0.741 119.690 120.400 0.052 0.000 2.178 158 D HA -0.176 4.462 4.640 -0.003 0.000 0.201 158 D C 1.439 177.697 176.300 -0.070 0.000 0.980 158 D CA 0.861 54.829 54.000 -0.053 0.000 0.842 158 D CB -0.496 40.215 40.800 -0.148 0.000 0.948 158 D HN 0.724 nan 8.370 nan 0.000 0.472 159 W N 1.824 123.131 121.300 0.011 0.000 2.359 159 W HA -0.129 4.529 4.660 -0.002 0.000 0.275 159 W C 2.443 178.963 176.519 0.003 0.000 1.217 159 W CA 1.130 58.484 57.345 0.016 0.000 1.196 159 W CB -0.341 29.138 29.460 0.032 0.000 1.129 159 W HN -0.036 nan 8.180 nan 0.000 0.566 160 A N 0.170 123.090 122.820 0.167 0.000 2.121 160 A HA -0.123 4.196 4.320 -0.003 0.000 0.218 160 A C 1.729 179.323 177.584 0.016 0.000 1.154 160 A CA 1.142 53.234 52.037 0.092 0.000 0.679 160 A CB -0.333 18.705 19.000 0.063 0.000 0.795 160 A HN 0.203 nan 8.150 nan 0.000 0.458 161 K N -0.187 120.192 120.400 -0.034 0.000 2.399 161 K HA 0.317 4.635 4.320 -0.003 0.000 0.204 161 K C -0.546 175.962 176.600 -0.153 0.000 1.023 161 K CA 0.059 56.269 56.287 -0.128 0.000 1.127 161 K CB 0.506 32.924 32.500 -0.136 0.000 0.856 161 K HN 0.247 nan 8.250 nan 0.000 0.514 162 V N 1.306 121.179 119.914 -0.068 0.000 2.581 162 V HA 0.428 4.547 4.120 -0.003 0.000 0.303 162 V C -0.231 175.901 176.094 0.063 0.000 1.041 162 V CA -0.990 61.277 62.300 -0.056 0.000 0.907 162 V CB 2.265 33.988 31.823 -0.167 0.000 0.994 162 V HN -0.157 nan 8.190 nan 0.000 0.442 163 V N 5.093 125.045 119.914 0.063 0.000 2.569 163 V HA 0.459 4.577 4.120 -0.003 0.000 0.301 163 V C -0.612 175.561 176.094 0.133 0.000 1.044 163 V CA -0.413 61.967 62.300 0.133 0.000 0.874 163 V CB 1.994 33.925 31.823 0.179 0.000 1.002 163 V HN 0.635 nan 8.190 nan 0.000 0.424 164 I N 4.038 124.696 120.570 0.147 0.000 2.331 164 I HA 0.644 4.813 4.170 -0.003 0.000 0.292 164 I C 0.482 176.659 176.117 0.100 0.000 0.998 164 I CA -0.196 61.175 61.300 0.118 0.000 1.267 164 I CB 1.581 39.654 38.000 0.121 0.000 1.386 164 I HN 0.698 nan 8.210 nan 0.000 0.476 165 A N 7.120 129.998 122.820 0.096 0.000 2.285 165 A HA 0.404 4.723 4.320 -0.003 0.000 0.310 165 A C -1.050 176.587 177.584 0.087 0.000 1.266 165 A CA -0.513 51.584 52.037 0.101 0.000 0.832 165 A CB 0.479 19.543 19.000 0.107 0.000 1.163 165 A HN 0.589 nan 8.150 nan 0.000 0.499 166 Y N 1.922 122.200 120.300 -0.037 0.000 2.365 166 Y HA 0.419 4.968 4.550 -0.001 0.000 0.340 166 Y C 0.195 176.083 175.900 -0.020 0.000 1.016 166 Y CA -0.077 58.006 58.100 -0.027 0.000 1.196 166 Y CB 0.691 39.109 38.460 -0.069 0.000 1.167 166 Y HN 0.689 nan 8.280 nan 0.000 0.509 167 E N 8.721 128.466 120.200 -0.759 0.000 2.092 167 E HA 0.279 4.627 4.350 -0.003 0.000 0.271 167 E C -2.429 173.591 176.600 -0.967 0.000 0.919 167 E CA -2.605 53.363 56.400 -0.720 0.000 0.760 167 E CB 1.054 30.504 29.700 -0.416 0.000 1.106 167 E HN 0.432 nan 8.360 nan 0.000 0.408 168 P HA -0.005 nan 4.420 nan 0.000 0.230 168 P C 0.849 177.679 177.300 -0.782 0.000 1.791 168 P CA 0.083 62.660 63.100 -0.872 0.000 1.020 168 P CB 0.094 31.307 31.700 -0.810 0.000 1.977 169 V N 0.697 120.347 119.914 -0.440 0.000 2.370 169 V HA -0.228 3.891 4.120 -0.003 0.000 0.252 169 V C 2.207 178.215 176.094 -0.142 0.000 1.068 169 V CA 1.960 64.121 62.300 -0.231 0.000 1.061 169 V CB -1.473 30.293 31.823 -0.096 0.000 0.656 169 V HN 0.533 nan 8.190 nan 0.000 0.455 170 W N 0.763 122.054 121.300 -0.015 0.000 2.468 170 W HA 0.090 4.748 4.660 -0.003 0.000 0.262 170 W C 1.924 178.458 176.519 0.025 0.000 1.241 170 W CA 0.946 58.301 57.345 0.016 0.000 1.232 170 W CB -0.819 28.666 29.460 0.042 0.000 1.124 170 W HN 0.331 nan 8.180 nan 0.000 0.597 171 A N 0.900 123.412 122.820 -0.513 0.000 2.220 171 A HA 0.236 4.555 4.320 -0.003 0.000 0.211 171 A C 0.955 178.418 177.584 -0.201 0.000 1.176 171 A CA -0.194 51.602 52.037 -0.403 0.000 0.834 171 A CB -0.481 18.066 19.000 -0.756 0.000 0.868 171 A HN 0.173 nan 8.150 nan 0.000 0.488 172 I N 1.247 121.705 120.570 -0.187 0.000 2.421 172 I HA 0.282 4.451 4.170 -0.003 0.000 0.291 172 I C 1.310 177.404 176.117 -0.038 0.000 1.089 172 I CA 0.378 61.613 61.300 -0.109 0.000 1.354 172 I CB 0.068 37.998 38.000 -0.115 0.000 1.413 172 I HN 0.366 nan 8.210 nan 0.000 0.513 173 G N 4.678 113.465 108.800 -0.021 0.000 2.386 173 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.295 173 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.295 173 G C 0.618 175.531 174.900 0.021 0.000 0.979 173 G CA 0.796 45.898 45.100 0.004 0.000 1.193 173 G HN 0.866 nan 8.290 nan 0.000 0.508 174 T N -4.607 109.967 114.554 0.032 0.000 2.966 174 T HA 0.495 4.844 4.350 -0.003 0.000 0.254 174 T C 2.119 176.858 174.700 0.065 0.000 0.961 174 T CA 1.517 63.651 62.100 0.058 0.000 0.915 174 T CB 0.734 69.659 68.868 0.094 0.000 1.186 174 T HN 2.083 nan 8.240 nan 0.000 0.505 175 G N 1.923 110.758 108.800 0.058 0.000 2.259 175 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.217 175 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.217 175 G C 0.058 175.009 174.900 0.085 0.000 1.001 175 G CA -0.200 44.936 45.100 0.061 0.000 0.627 175 G HN 0.602 nan 8.290 nan 0.000 0.501 176 K N 0.588 121.062 120.400 0.123 0.000 2.258 176 K HA 0.599 4.917 4.320 -0.003 0.000 0.264 176 K C -0.134 176.559 176.600 0.154 0.000 1.007 176 K CA -0.188 56.214 56.287 0.192 0.000 0.941 176 K CB 2.180 34.891 32.500 0.352 0.000 0.966 176 K HN 0.302 nan 8.250 nan 0.000 0.480 177 V N 1.409 121.439 119.914 0.193 0.000 2.482 177 V HA 0.298 4.416 4.120 -0.003 0.000 0.295 177 V C -0.211 176.009 176.094 0.211 0.000 1.026 177 V CA -1.181 61.202 62.300 0.137 0.000 0.856 177 V CB 1.546 33.428 31.823 0.099 0.000 1.001 177 V HN 0.867 nan 8.190 nan 0.000 0.424 178 A N 3.633 126.538 122.820 0.141 0.000 2.354 178 A HA 0.725 5.044 4.320 -0.003 0.000 0.269 178 A C 0.607 178.301 177.584 0.182 0.000 1.109 178 A CA 0.070 52.260 52.037 0.253 0.000 0.800 178 A CB 0.522 19.582 19.000 0.100 0.000 1.045 178 A HN 0.999 nan 8.150 nan 0.000 0.489 179 T N -0.115 114.551 114.554 0.186 0.000 2.943 179 T HA 0.567 4.916 4.350 -0.003 0.000 0.284 179 T C -2.035 172.673 174.700 0.014 0.000 1.015 179 T CA -1.844 60.307 62.100 0.086 0.000 1.042 179 T CB 1.366 70.283 68.868 0.081 0.000 1.055 179 T HN 0.304 nan 8.240 nan 0.000 0.500 180 P HA -0.080 nan 4.420 nan 0.000 0.221 180 P C 1.135 178.379 177.300 -0.093 0.000 1.145 180 P CA 1.052 64.077 63.100 -0.125 0.000 0.795 180 P CB 0.064 31.713 31.700 -0.086 0.000 0.775 181 Q N -0.482 119.302 119.800 -0.027 0.000 2.137 181 Q HA -0.065 4.273 4.340 -0.003 0.000 0.198 181 Q C 2.310 178.323 176.000 0.022 0.000 0.960 181 Q CA 1.220 57.016 55.803 -0.011 0.000 0.847 181 Q CB -0.729 28.011 28.738 0.003 0.000 0.915 181 Q HN 0.368 nan 8.270 nan 0.000 0.448 182 Q N -0.105 119.743 119.800 0.080 0.000 2.224 182 Q HA -0.036 4.303 4.340 -0.003 0.000 0.203 182 Q C 1.924 178.041 176.000 0.194 0.000 0.970 182 Q CA 1.164 57.063 55.803 0.160 0.000 0.865 182 Q CB -0.128 28.788 28.738 0.296 0.000 0.922 182 Q HN 0.419 nan 8.270 nan 0.000 0.445 183 A N 0.908 123.799 122.820 0.118 0.000 1.854 183 A HA -0.249 4.070 4.320 -0.003 0.000 0.214 183 A C 2.066 179.644 177.584 -0.010 0.000 1.192 183 A CA 1.531 53.625 52.037 0.094 0.000 0.611 183 A CB -0.639 18.201 19.000 -0.268 0.000 0.832 183 A HN 0.290 nan 8.150 nan 0.000 0.442 184 Q N 0.387 120.120 119.800 -0.112 0.000 2.197 184 Q HA -0.237 4.101 4.340 -0.003 0.000 0.207 184 Q C 1.822 177.814 176.000 -0.013 0.000 0.984 184 Q CA 2.403 58.148 55.803 -0.097 0.000 0.869 184 Q CB -0.417 28.261 28.738 -0.099 0.000 0.906 184 Q HN 0.770 nan 8.270 nan 0.000 0.426 185 E N -0.973 119.229 120.200 0.002 0.000 2.047 185 E HA -0.196 4.152 4.350 -0.003 0.000 0.191 185 E C 1.740 178.334 176.600 -0.010 0.000 0.987 185 E CA 1.094 57.497 56.400 0.005 0.000 0.799 185 E CB -0.269 29.440 29.700 0.015 0.000 0.752 185 E HN 0.491 nan 8.360 nan 0.000 0.449 186 A N 0.860 123.661 122.820 -0.031 0.000 1.873 186 A HA -0.175 4.143 4.320 -0.003 0.000 0.215 186 A C 1.963 179.449 177.584 -0.163 0.000 1.186 186 A CA 1.476 53.391 52.037 -0.203 0.000 0.616 186 A CB -0.927 17.709 19.000 -0.607 0.000 0.823 186 A HN 0.412 nan 8.150 nan 0.000 0.442 187 H N -0.678 118.272 119.070 -0.200 0.000 2.353 187 H HA -0.093 4.461 4.556 -0.003 0.000 0.300 187 H C 2.538 177.830 175.328 -0.060 0.000 1.090 187 H CA 1.050 57.040 56.048 -0.098 0.000 1.327 187 H CB -0.020 29.722 29.762 -0.032 0.000 1.383 187 H HN 0.564 nan 8.280 nan 0.000 0.508 188 A N 1.249 124.112 122.820 0.072 0.000 1.933 188 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 188 A C 2.425 180.021 177.584 0.019 0.000 1.175 188 A CA 1.217 53.273 52.037 0.031 0.000 0.628 188 A CB -0.631 18.377 19.000 0.013 0.000 0.814 188 A HN 0.319 nan 8.150 nan 0.000 0.444 189 L N -0.174 121.050 121.223 0.002 0.000 2.027 189 L HA -0.092 4.247 4.340 -0.003 0.000 0.206 189 L C 2.208 179.098 176.870 0.033 0.000 1.074 189 L CA 1.766 56.612 54.840 0.010 0.000 0.745 189 L CB -0.387 41.662 42.059 -0.016 0.000 0.898 189 L HN 0.409 nan 8.230 nan 0.000 0.433 190 I N -0.494 120.068 120.570 -0.012 0.000 2.127 190 I HA -0.320 3.848 4.170 -0.003 0.000 0.241 190 I C 2.797 178.958 176.117 0.072 0.000 1.075 190 I CA 1.693 62.992 61.300 -0.002 0.000 1.334 190 I CB -0.366 37.591 38.000 -0.072 0.000 1.040 190 I HN 0.298 nan 8.210 nan 0.000 0.405 191 R N 0.275 120.801 120.500 0.043 0.000 2.105 191 R HA -0.200 4.138 4.340 -0.003 0.000 0.239 191 R C 2.522 178.851 176.300 0.047 0.000 1.135 191 R CA 1.820 57.944 56.100 0.040 0.000 0.967 191 R CB -0.234 30.082 30.300 0.025 0.000 0.861 191 R HN 0.239 nan 8.270 nan 0.000 0.442 192 S N -0.229 115.506 115.700 0.060 0.000 2.353 192 S HA -0.226 4.242 4.470 -0.003 0.000 0.222 192 S C 1.533 176.177 174.600 0.074 0.000 1.035 192 S CA 1.582 59.811 58.200 0.048 0.000 1.025 192 S CB -0.489 62.740 63.200 0.048 0.000 0.902 192 S HN 0.622 nan 8.310 nan 0.000 0.440 193 W N 1.689 122.953 121.300 -0.059 0.000 2.318 193 W HA -0.198 4.462 4.660 -0.001 0.000 0.313 193 W C 2.019 178.477 176.519 -0.102 0.000 1.221 193 W CA 1.909 59.218 57.345 -0.060 0.000 1.266 193 W CB -0.672 28.766 29.460 -0.037 0.000 1.150 193 W HN 0.120 nan 8.180 nan 0.000 0.496 194 V N -0.012 120.058 119.914 0.260 0.000 2.392 194 V HA -0.336 3.782 4.120 -0.003 0.000 0.249 194 V C 2.432 178.393 176.094 -0.221 0.000 1.059 194 V CA 2.139 64.427 62.300 -0.019 0.000 1.051 194 V CB -1.256 30.520 31.823 -0.079 0.000 0.658 194 V HN 0.354 nan 8.190 nan 0.000 0.455 195 S N 0.384 115.998 115.700 -0.143 0.000 2.368 195 S HA -0.154 4.314 4.470 -0.003 0.000 0.224 195 S C 2.190 176.676 174.600 -0.191 0.000 1.029 195 S CA 1.933 60.044 58.200 -0.149 0.000 0.988 195 S CB -0.208 62.938 63.200 -0.089 0.000 0.838 195 S HN 0.807 nan 8.310 nan 0.000 0.462 196 S N -0.103 115.460 115.700 -0.228 0.000 2.458 196 S HA 0.250 4.718 4.470 -0.003 0.000 0.223 196 S C 1.789 176.165 174.600 -0.373 0.000 1.019 196 S CA -0.009 58.040 58.200 -0.252 0.000 0.937 196 S CB -0.133 62.941 63.200 -0.211 0.000 0.788 196 S HN 0.198 nan 8.310 nan 0.000 0.511 197 K N 1.355 121.398 120.400 -0.596 0.000 2.099 197 K HA 0.377 4.696 4.320 -0.003 0.000 0.203 197 K C 1.830 178.132 176.600 -0.496 0.000 1.047 197 K CA 0.853 56.675 56.287 -0.775 0.000 0.963 197 K CB -0.315 31.129 32.500 -1.759 0.000 0.759 197 K HN 0.454 nan 8.250 nan 0.000 0.451 198 I N -1.209 119.089 120.570 -0.453 0.000 2.947 198 I HA 0.150 4.318 4.170 -0.003 0.000 0.263 198 I C 0.754 176.720 176.117 -0.252 0.000 1.130 198 I CA 0.360 61.455 61.300 -0.342 0.000 1.448 198 I CB 0.564 38.241 38.000 -0.538 0.000 1.222 198 I HN 0.121 nan 8.210 nan 0.000 0.453 199 G N -0.235 108.415 108.800 -0.251 0.000 2.318 199 G HA2 0.319 4.278 3.960 -0.003 0.000 0.302 199 G HA3 0.319 4.278 3.960 -0.003 0.000 0.302 199 G C 0.113 174.923 174.900 -0.149 0.000 1.633 199 G CA -0.310 44.688 45.100 -0.170 0.000 0.965 199 G HN 0.114 nan 8.290 nan 0.000 0.698 200 A N 0.780 123.536 122.820 -0.107 0.000 1.917 200 A HA -0.044 4.274 4.320 -0.003 0.000 0.219 200 A C 2.116 179.658 177.584 -0.070 0.000 1.182 200 A CA 2.882 54.870 52.037 -0.082 0.000 0.633 200 A CB -0.840 18.124 19.000 -0.061 0.000 0.819 200 A HN 1.108 nan 8.150 nan 0.000 0.448 201 D N 0.237 120.600 120.400 -0.062 0.000 2.108 201 D HA -0.179 4.460 4.640 -0.003 0.000 0.190 201 D C 1.653 177.926 176.300 -0.045 0.000 0.995 201 D CA 1.665 55.640 54.000 -0.041 0.000 0.834 201 D CB -1.124 39.658 40.800 -0.030 0.000 0.967 201 D HN 0.212 nan 8.370 nan 0.000 0.446 202 V N 1.139 121.006 119.914 -0.080 0.000 2.252 202 V HA -0.299 3.819 4.120 -0.003 0.000 0.249 202 V C 2.697 178.731 176.094 -0.100 0.000 1.056 202 V CA 2.271 64.511 62.300 -0.101 0.000 1.022 202 V CB -1.193 30.478 31.823 -0.253 0.000 0.641 202 V HN 0.430 nan 8.190 nan 0.000 0.445 203 A N 0.476 123.216 122.820 -0.134 0.000 1.948 203 A HA -0.154 4.165 4.320 -0.003 0.000 0.220 203 A C 2.417 179.979 177.584 -0.038 0.000 1.177 203 A CA 2.163 54.144 52.037 -0.094 0.000 0.636 203 A CB -1.292 17.651 19.000 -0.095 0.000 0.815 203 A HN 0.575 nan 8.150 nan 0.000 0.449 204 G N -0.660 108.121 108.800 -0.032 0.000 2.418 204 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.217 204 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.217 204 G C 1.401 176.308 174.900 0.010 0.000 1.158 204 G CA 0.974 46.068 45.100 -0.011 0.000 0.771 204 G HN 0.679 nan 8.290 nan 0.000 0.545 205 E N -0.622 119.589 120.200 0.018 0.000 2.385 205 E HA 0.136 4.485 4.350 -0.003 0.000 0.194 205 E C 0.415 177.056 176.600 0.068 0.000 1.013 205 E CA -0.622 55.805 56.400 0.044 0.000 0.866 205 E CB 0.201 29.930 29.700 0.050 0.000 0.832 205 E HN 0.280 nan 8.360 nan 0.000 0.500 206 L N 2.081 123.342 121.223 0.064 0.000 2.499 206 L HA 0.028 4.366 4.340 -0.003 0.000 0.273 206 L C -0.136 176.796 176.870 0.104 0.000 1.195 206 L CA 0.518 55.419 54.840 0.102 0.000 0.882 206 L CB 0.293 42.403 42.059 0.085 0.000 1.133 206 L HN -0.218 nan 8.230 nan 0.000 0.483 207 R N 5.158 125.738 120.500 0.132 0.000 2.254 207 R HA 0.593 4.932 4.340 -0.003 0.000 0.318 207 R C -0.921 175.459 176.300 0.134 0.000 1.031 207 R CA -0.033 56.147 56.100 0.133 0.000 0.905 207 R CB 0.699 31.092 30.300 0.155 0.000 1.050 207 R HN 0.652 nan 8.270 nan 0.000 0.456 208 I N 5.766 126.414 120.570 0.130 0.000 2.439 208 I HA 0.268 4.436 4.170 -0.003 0.000 0.283 208 I C -0.654 175.587 176.117 0.208 0.000 1.023 208 I CA -0.580 60.782 61.300 0.104 0.000 1.100 208 I CB 1.159 39.168 38.000 0.015 0.000 1.238 208 I HN 0.315 nan 8.210 nan 0.000 0.445 209 L N 5.534 126.873 121.223 0.193 0.000 2.307 209 L HA 0.384 4.723 4.340 -0.003 0.000 0.282 209 L C -0.559 176.562 176.870 0.420 0.000 1.051 209 L CA -0.897 54.095 54.840 0.254 0.000 0.804 209 L CB 0.895 43.061 42.059 0.178 0.000 1.197 209 L HN 0.462 nan 8.230 nan 0.000 0.431 210 Y N 1.515 122.022 120.300 0.344 0.000 2.436 210 Y HA 0.404 4.953 4.550 -0.001 0.000 0.343 210 Y C 0.768 176.861 175.900 0.321 0.000 1.008 210 Y CA -0.696 57.658 58.100 0.424 0.000 1.241 210 Y CB 1.292 39.928 38.460 0.292 0.000 1.153 210 Y HN 0.593 nan 8.280 nan 0.000 0.521 211 G N 4.431 113.060 108.800 -0.286 0.000 4.486 211 G HA2 0.454 4.413 3.960 -0.003 0.000 0.306 211 G HA3 0.454 4.413 3.960 -0.003 0.000 0.306 211 G C 0.091 174.693 174.900 -0.496 0.000 1.331 211 G CA 0.077 45.020 45.100 -0.263 0.000 1.113 211 G HN 0.998 nan 8.290 nan 0.000 0.594 212 G N -0.599 107.645 108.800 -0.927 0.000 3.013 212 G HA2 0.470 4.428 3.960 -0.003 0.000 0.278 212 G HA3 0.470 4.428 3.960 -0.003 0.000 0.278 212 G C -0.248 174.516 174.900 -0.227 0.000 1.353 212 G CA -0.488 44.227 45.100 -0.640 0.000 1.043 212 G HN 0.163 nan 8.290 nan 0.000 0.523 213 S N -1.070 114.586 115.700 -0.073 0.000 2.596 213 S HA 0.307 4.775 4.470 -0.003 0.000 0.298 213 S C -0.132 174.553 174.600 0.142 0.000 1.255 213 S CA 0.014 58.232 58.200 0.030 0.000 1.083 213 S CB -0.096 63.114 63.200 0.017 0.000 0.837 213 S HN 1.155 nan 8.310 nan 0.000 0.499 214 V N 5.242 125.210 119.914 0.090 0.000 3.087 214 V HA 0.824 4.942 4.120 -0.003 0.000 0.306 214 V C -1.028 175.052 176.094 -0.023 0.000 1.187 214 V CA -0.626 61.706 62.300 0.054 0.000 0.999 214 V CB 2.474 34.310 31.823 0.022 0.000 1.049 214 V HN 1.074 nan 8.190 nan 0.000 0.431 215 N N 2.560 121.223 118.700 -0.062 0.000 3.418 215 N HA 0.560 5.298 4.740 -0.003 0.000 0.316 215 N C 0.678 176.129 175.510 -0.098 0.000 1.601 215 N CA -0.061 52.954 53.050 -0.058 0.000 0.805 215 N CB 0.960 39.438 38.487 -0.014 0.000 1.873 215 N HN 0.687 nan 8.380 nan 0.000 0.615 216 G N -1.015 107.747 108.800 -0.063 0.000 2.534 216 G HA2 -0.099 3.860 3.960 -0.003 0.000 0.217 216 G HA3 -0.099 3.860 3.960 -0.003 0.000 0.217 216 G C 0.814 175.683 174.900 -0.051 0.000 1.128 216 G CA 0.412 45.471 45.100 -0.068 0.000 0.784 216 G HN 0.492 nan 8.290 nan 0.000 0.542 217 K N 0.667 121.047 120.400 -0.034 0.000 2.211 217 K HA 0.009 4.328 4.320 -0.003 0.000 0.201 217 K C 1.888 178.480 176.600 -0.014 0.000 1.052 217 K CA 0.948 57.224 56.287 -0.018 0.000 0.973 217 K CB 0.075 32.571 32.500 -0.006 0.000 0.766 217 K HN 0.377 nan 8.250 nan 0.000 0.466 218 N N 0.424 119.112 118.700 -0.020 0.000 2.250 218 N HA 0.053 4.792 4.740 -0.003 0.000 0.190 218 N C 1.590 177.099 175.510 -0.002 0.000 1.116 218 N CA 0.556 53.604 53.050 -0.003 0.000 0.881 218 N CB 0.207 38.701 38.487 0.012 0.000 1.006 218 N HN -0.041 nan 8.380 nan 0.000 0.491 219 A N 2.175 124.951 122.820 -0.074 0.000 1.873 219 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 219 A C 2.389 180.045 177.584 0.119 0.000 1.193 219 A CA 2.004 53.956 52.037 -0.141 0.000 0.629 219 A CB -0.728 18.069 19.000 -0.339 0.000 0.826 219 A HN 0.291 nan 8.150 nan 0.000 0.447 220 R N -0.314 120.228 120.500 0.070 0.000 2.091 220 R HA -0.099 4.239 4.340 -0.003 0.000 0.238 220 R C 2.226 178.610 176.300 0.140 0.000 1.136 220 R CA 2.514 58.687 56.100 0.121 0.000 0.959 220 R CB -1.329 29.003 30.300 0.053 0.000 0.856 220 R HN 0.579 nan 8.270 nan 0.000 0.437 221 T N 0.938 115.542 114.554 0.083 0.000 2.684 221 T HA -0.142 4.207 4.350 -0.003 0.000 0.267 221 T C 1.890 176.622 174.700 0.053 0.000 1.036 221 T CA 1.588 63.718 62.100 0.051 0.000 1.148 221 T CB -0.350 68.531 68.868 0.022 0.000 0.863 221 T HN 0.136 nan 8.240 nan 0.000 0.436 222 L N -0.561 120.721 121.223 0.099 0.000 2.012 222 L HA -0.126 4.213 4.340 -0.003 0.000 0.210 222 L C 2.464 179.392 176.870 0.095 0.000 1.073 222 L CA 1.611 56.501 54.840 0.083 0.000 0.748 222 L CB -0.548 41.655 42.059 0.240 0.000 0.891 222 L HN 0.224 nan 8.230 nan 0.000 0.431 223 Y N 0.272 120.665 120.300 0.154 0.000 2.421 223 Y HA -0.267 4.281 4.550 -0.003 0.000 0.292 223 Y C 2.591 178.491 175.900 -0.000 0.000 1.136 223 Y CA 1.248 59.381 58.100 0.055 0.000 1.255 223 Y CB -0.093 38.459 38.460 0.152 0.000 0.991 223 Y HN 0.200 nan 8.280 nan 0.000 0.552 224 Q N 0.043 119.846 119.800 0.005 0.000 2.226 224 Q HA -0.134 4.205 4.340 -0.003 0.000 0.204 224 Q C 0.505 176.422 176.000 -0.139 0.000 0.975 224 Q CA 0.697 56.467 55.803 -0.055 0.000 0.866 224 Q CB -0.031 28.705 28.738 -0.003 0.000 0.915 224 Q HN 0.328 nan 8.270 nan 0.000 0.440 225 Q N 0.014 119.715 119.800 -0.165 0.000 2.386 225 Q HA -0.089 4.249 4.340 -0.003 0.000 0.282 225 Q C 0.894 176.767 176.000 -0.211 0.000 1.050 225 Q CA 0.581 56.279 55.803 -0.175 0.000 0.918 225 Q CB 0.311 28.930 28.738 -0.199 0.000 1.266 225 Q HN 0.466 nan 8.270 nan 0.000 0.423 226 R N 0.424 120.836 120.500 -0.146 0.000 2.236 226 R HA 0.013 4.352 4.340 -0.003 0.000 0.208 226 R C -0.069 176.164 176.300 -0.112 0.000 1.036 226 R CA 1.003 57.026 56.100 -0.128 0.000 1.001 226 R CB 0.358 30.610 30.300 -0.080 0.000 0.896 226 R HN 0.347 nan 8.270 nan 0.000 0.464 227 D N 0.764 121.105 120.400 -0.098 0.000 2.440 227 D HA 0.140 4.778 4.640 -0.003 0.000 0.216 227 D C -0.637 175.680 176.300 0.029 0.000 1.150 227 D CA 0.019 54.010 54.000 -0.014 0.000 0.832 227 D CB 1.207 42.037 40.800 0.050 0.000 0.992 227 D HN -0.033 nan 8.370 nan 0.000 0.502 228 V N 1.636 121.452 119.914 -0.163 0.000 2.350 228 V HA 0.212 4.330 4.120 -0.003 0.000 0.276 228 V C 0.584 176.558 176.094 -0.199 0.000 1.028 228 V CA -0.393 61.782 62.300 -0.208 0.000 0.860 228 V CB 1.312 32.907 31.823 -0.380 0.000 0.990 228 V HN -0.004 nan 8.190 nan 0.000 0.453 229 N N 3.179 121.883 118.700 0.006 0.000 2.187 229 N HA 0.511 5.250 4.740 -0.003 0.000 0.212 229 N C 0.502 176.109 175.510 0.161 0.000 1.152 229 N CA 0.355 53.465 53.050 0.099 0.000 0.872 229 N CB 1.207 39.761 38.487 0.110 0.000 1.025 229 N HN 0.865 nan 8.380 nan 0.000 0.514 230 G N -0.007 108.748 108.800 -0.075 0.000 2.368 230 G HA2 0.300 4.259 3.960 -0.003 0.000 0.269 230 G HA3 0.300 4.259 3.960 -0.003 0.000 0.269 230 G C -2.048 172.429 174.900 -0.705 0.000 1.291 230 G CA -0.908 44.014 45.100 -0.298 0.000 0.903 230 G HN 0.021 nan 8.290 nan 0.000 0.483 231 F N -1.057 119.012 119.950 0.198 0.000 2.631 231 F HA 0.699 5.224 4.527 -0.003 0.000 0.308 231 F C -0.459 175.450 175.800 0.181 0.000 1.097 231 F CA -0.709 57.416 58.000 0.209 0.000 0.952 231 F CB 2.383 41.497 39.000 0.190 0.000 1.307 231 F HN 0.454 nan 8.300 nan 0.000 0.450 232 L N 3.501 124.932 121.223 0.345 0.000 2.502 232 L HA 0.605 4.943 4.340 -0.003 0.000 0.247 232 L C -1.248 175.733 176.870 0.184 0.000 1.180 232 L CA -0.374 54.600 54.840 0.223 0.000 0.956 232 L CB 0.537 42.687 42.059 0.153 0.000 1.282 232 L HN 0.372 nan 8.230 nan 0.000 0.470 233 V N 2.943 122.995 119.914 0.230 0.000 2.488 233 V HA 0.829 4.947 4.120 -0.003 0.000 0.277 233 V C 0.945 177.075 176.094 0.060 0.000 1.046 233 V CA 0.281 62.681 62.300 0.168 0.000 0.986 233 V CB 0.313 32.312 31.823 0.295 0.000 0.989 233 V HN 0.772 nan 8.190 nan 0.000 0.475 234 G N 1.934 110.756 108.800 0.036 0.000 2.687 234 G HA2 0.736 4.695 3.960 -0.003 0.000 0.291 234 G HA3 0.736 4.695 3.960 -0.003 0.000 0.291 234 G C 0.026 174.915 174.900 -0.020 0.000 1.420 234 G CA 0.318 45.411 45.100 -0.012 0.000 0.796 234 G HN 1.324 nan 8.290 nan 0.000 0.485 235 G N -0.258 108.503 108.800 -0.064 0.000 2.556 235 G HA2 0.138 4.096 3.960 -0.003 0.000 0.283 235 G HA3 0.138 4.096 3.960 -0.003 0.000 0.283 235 G C 1.578 176.454 174.900 -0.041 0.000 1.177 235 G CA 1.928 46.989 45.100 -0.064 0.000 0.978 235 G HN 2.073 nan 8.290 nan 0.000 0.554 236 A N -1.040 121.765 122.820 -0.025 0.000 2.014 236 A HA 0.298 4.617 4.320 -0.003 0.000 0.218 236 A C 2.596 180.187 177.584 0.013 0.000 1.163 236 A CA 2.571 54.602 52.037 -0.009 0.000 0.652 236 A CB -0.524 18.471 19.000 -0.008 0.000 0.808 236 A HN 1.366 nan 8.150 nan 0.000 0.449 237 S N -0.712 114.999 115.700 0.018 0.000 2.507 237 S HA 0.051 4.519 4.470 -0.003 0.000 0.235 237 S C 0.666 175.311 174.600 0.075 0.000 0.988 237 S CA 0.155 58.380 58.200 0.042 0.000 0.944 237 S CB -0.383 62.842 63.200 0.040 0.000 0.762 237 S HN 0.486 nan 8.310 nan 0.000 0.526 238 L N 2.475 123.734 121.223 0.061 0.000 2.375 238 L HA 0.213 4.551 4.340 -0.003 0.000 0.276 238 L C 0.045 176.975 176.870 0.100 0.000 1.162 238 L CA 0.105 54.995 54.840 0.084 0.000 0.991 238 L CB -0.035 42.057 42.059 0.055 0.000 1.315 238 L HN 0.052 nan 8.230 nan 0.000 0.431 239 K N 3.073 123.554 120.400 0.135 0.000 2.346 239 K HA 0.486 4.804 4.320 -0.003 0.000 0.238 239 K C -1.767 174.938 176.600 0.174 0.000 1.039 239 K CA -1.674 54.684 56.287 0.119 0.000 0.861 239 K CB 1.377 33.929 32.500 0.085 0.000 1.278 239 K HN -0.030 nan 8.250 nan 0.000 0.460 240 P HA -0.192 nan 4.420 nan 0.000 0.225 240 P C 0.401 177.827 177.300 0.210 0.000 1.148 240 P CA 1.186 64.376 63.100 0.149 0.000 0.779 240 P CB -0.002 31.738 31.700 0.067 0.000 0.780 241 E N -1.222 119.076 120.200 0.163 0.000 2.516 241 E HA -0.142 4.207 4.350 -0.003 0.000 0.199 241 E C 1.443 178.128 176.600 0.143 0.000 1.069 241 E CA -0.150 56.323 56.400 0.122 0.000 0.876 241 E CB -1.072 28.664 29.700 0.061 0.000 0.843 241 E HN 0.130 nan 8.360 nan 0.000 0.530 242 F N 1.694 121.707 119.950 0.104 0.000 2.236 242 F HA -0.205 4.321 4.527 -0.001 0.000 0.302 242 F C 1.669 177.478 175.800 0.015 0.000 1.073 242 F CA 1.152 59.194 58.000 0.070 0.000 1.336 242 F CB 0.037 39.141 39.000 0.172 0.000 1.040 242 F HN -0.077 nan 8.300 nan 0.000 0.507 243 V N 0.192 120.156 119.914 0.082 0.000 2.343 243 V HA -0.311 3.808 4.120 -0.003 0.000 0.247 243 V C 2.136 178.153 176.094 -0.128 0.000 1.051 243 V CA 2.170 64.458 62.300 -0.019 0.000 1.036 243 V CB -0.764 31.133 31.823 0.123 0.000 0.654 243 V HN 0.272 nan 8.190 nan 0.000 0.451 244 D N 0.092 120.436 120.400 -0.093 0.000 2.144 244 D HA -0.114 4.524 4.640 -0.003 0.000 0.199 244 D C 2.076 178.258 176.300 -0.196 0.000 0.984 244 D CA 1.302 55.235 54.000 -0.111 0.000 0.834 244 D CB -0.143 40.615 40.800 -0.069 0.000 0.955 244 D HN 0.422 nan 8.370 nan 0.000 0.465 245 I N 0.962 121.351 120.570 -0.303 0.000 2.226 245 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 245 I C 2.373 178.260 176.117 -0.383 0.000 1.100 245 I CA 0.738 61.784 61.300 -0.423 0.000 1.374 245 I CB -0.139 37.521 38.000 -0.566 0.000 1.057 245 I HN -0.049 nan 8.210 nan 0.000 0.413 246 I N 0.288 120.575 120.570 -0.473 0.000 2.226 246 I HA -0.275 3.894 4.170 -0.003 0.000 0.245 246 I C 2.318 178.350 176.117 -0.140 0.000 1.100 246 I CA 1.127 62.224 61.300 -0.339 0.000 1.374 246 I CB -0.491 37.284 38.000 -0.374 0.000 1.057 246 I HN 0.122 nan 8.210 nan 0.000 0.413 247 K N 1.243 121.551 120.400 -0.154 0.000 2.148 247 K HA 0.008 4.327 4.320 -0.003 0.000 0.204 247 K C 2.094 178.567 176.600 -0.212 0.000 1.050 247 K CA 1.334 57.520 56.287 -0.168 0.000 0.942 247 K CB -0.798 31.628 32.500 -0.124 0.000 0.724 247 K HN 0.315 nan 8.250 nan 0.000 0.446 248 A N 1.199 123.921 122.820 -0.164 0.000 2.178 248 A HA -0.106 4.213 4.320 -0.003 0.000 0.218 248 A C 1.847 179.311 177.584 -0.201 0.000 1.157 248 A CA 1.886 53.858 52.037 -0.109 0.000 0.689 248 A CB -0.839 18.131 19.000 -0.051 0.000 0.787 248 A HN 0.461 nan 8.150 nan 0.000 0.465 249 T N -3.118 111.222 114.554 -0.356 0.000 3.086 249 T HA 0.200 4.548 4.350 -0.003 0.000 0.250 249 T C 0.784 175.224 174.700 -0.433 0.000 1.074 249 T CA 0.120 61.761 62.100 -0.764 0.000 0.988 249 T CB -0.191 68.355 68.868 -0.537 0.000 0.988 249 T HN 0.537 nan 8.240 nan 0.000 0.530 250 Q N 0.000 119.514 119.800 -0.476 0.000 2.315 250 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 250 Q CA 0.000 55.471 55.803 -0.554 0.000 1.022 250 Q CB 0.000 28.415 28.738 -0.538 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481