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 1e9h_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.570 174.600 -0.050 0.000 1.055 0 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 0 S CB 0.000 63.208 63.200 0.013 0.000 0.593 1 M N 3.031 122.602 119.600 -0.048 0.000 2.633 1 M HA 0.237 4.717 4.480 0.000 0.000 0.226 1 M C 1.589 177.864 176.300 -0.042 0.000 1.137 1 M CA 0.617 55.910 55.300 -0.012 0.000 1.020 1 M CB -1.332 31.182 32.600 -0.145 0.000 1.675 1 M HN 0.587 nan 8.290 nan 0.000 0.500 2 E N 1.440 121.588 120.200 -0.087 0.000 2.085 2 E HA -0.223 4.127 4.350 0.000 0.000 0.194 2 E C 1.089 177.605 176.600 -0.139 0.000 0.994 2 E CA 1.238 57.583 56.400 -0.092 0.000 0.801 2 E CB 0.100 29.749 29.700 -0.084 0.000 0.743 2 E HN 0.462 nan 8.360 nan 0.000 0.453 3 N N -0.214 118.326 118.700 -0.266 0.000 2.512 3 N HA -0.047 4.693 4.740 0.000 0.000 0.183 3 N C -0.282 174.992 175.510 -0.393 0.000 1.073 3 N CA 0.565 53.394 53.050 -0.370 0.000 0.911 3 N CB -0.060 38.111 38.487 -0.526 0.000 0.964 3 N HN 0.059 nan 8.380 nan 0.000 0.447 4 F N 0.770 120.670 119.950 -0.084 0.000 2.399 4 F HA 0.332 4.859 4.527 0.000 0.000 0.334 4 F C 0.722 176.469 175.800 -0.088 0.000 1.097 4 F CA -0.997 56.951 58.000 -0.088 0.000 1.076 4 F CB 1.066 39.997 39.000 -0.115 0.000 1.162 4 F HN -0.211 nan 8.300 nan 0.000 0.495 5 Q N 2.659 122.554 119.800 0.158 0.000 2.327 5 Q HA 0.352 4.692 4.340 0.000 0.000 0.270 5 Q C -1.016 174.992 176.000 0.013 0.000 1.022 5 Q CA -1.005 54.826 55.803 0.047 0.000 0.773 5 Q CB 1.111 29.864 28.738 0.025 0.000 1.251 5 Q HN 0.331 nan 8.270 nan 0.000 0.457 6 K N 2.179 122.558 120.400 -0.035 0.000 2.448 6 K HA 0.106 4.426 4.320 0.000 0.000 0.278 6 K C -0.142 176.441 176.600 -0.029 0.000 1.009 6 K CA 0.256 56.501 56.287 -0.070 0.000 0.995 6 K CB 0.983 33.392 32.500 -0.152 0.000 0.917 6 K HN 0.589 nan 8.250 nan 0.000 0.481 7 V N 1.726 121.633 119.914 -0.011 0.000 3.090 7 V HA 0.185 4.305 4.120 0.000 0.000 0.237 7 V C -0.160 175.948 176.094 0.024 0.000 1.209 7 V CA 0.358 62.652 62.300 -0.009 0.000 1.209 7 V CB 0.143 31.934 31.823 -0.053 0.000 0.971 7 V HN 0.872 nan 8.190 nan 0.000 0.477 8 E N 0.793 121.035 120.200 0.069 0.000 2.597 8 E HA 0.156 4.506 4.350 0.000 0.000 0.310 8 E C -1.049 175.653 176.600 0.171 0.000 0.970 8 E CA -0.581 55.880 56.400 0.102 0.000 0.819 8 E CB 1.339 31.073 29.700 0.057 0.000 1.267 8 E HN 0.213 nan 8.360 nan 0.000 0.411 9 K N 5.172 125.692 120.400 0.199 0.000 2.402 9 K HA 0.118 4.438 4.320 0.000 0.000 0.285 9 K C -0.021 176.590 176.600 0.018 0.000 1.054 9 K CA 0.063 56.405 56.287 0.093 0.000 1.001 9 K CB 0.357 32.883 32.500 0.044 0.000 0.946 9 K HN 0.614 nan 8.250 nan 0.000 0.473 10 I N 3.784 124.346 120.570 -0.013 0.000 3.889 10 I HA 0.246 4.417 4.170 0.000 0.000 0.332 10 I C 0.074 176.178 176.117 -0.022 0.000 1.493 10 I CA 0.284 61.602 61.300 0.030 0.000 1.158 10 I CB 0.373 38.450 38.000 0.129 0.000 1.117 10 I HN 0.978 nan 8.210 nan 0.000 0.411 11 G N 0.495 109.245 108.800 -0.083 0.000 2.369 11 G HA2 0.067 4.027 3.960 0.000 0.000 0.307 11 G HA3 0.067 4.027 3.960 0.000 0.000 0.307 11 G C -1.456 173.364 174.900 -0.133 0.000 1.327 11 G CA -0.882 44.167 45.100 -0.085 0.000 0.963 11 G HN 0.087 nan 8.290 nan 0.000 0.590 12 E N -0.450 119.694 120.200 -0.093 0.000 2.263 12 E HA 0.531 4.881 4.350 0.000 0.000 0.268 12 E C 0.654 177.223 176.600 -0.052 0.000 0.884 12 E CA -0.435 55.915 56.400 -0.084 0.000 0.766 12 E CB 2.178 31.847 29.700 -0.052 0.000 1.196 12 E HN 0.877 nan 8.360 nan 0.000 0.416 13 G N 0.932 109.707 108.800 -0.041 0.000 2.529 13 G HA2 -0.061 3.899 3.960 0.000 0.000 0.277 13 G HA3 -0.061 3.899 3.960 0.000 0.000 0.277 13 G C 0.889 175.789 174.900 -0.000 0.000 1.383 13 G CA 0.017 45.104 45.100 -0.022 0.000 1.050 13 G HN 0.469 nan 8.290 nan 0.000 0.526 14 T N -1.464 113.086 114.554 -0.006 0.000 2.822 14 T HA -0.107 4.243 4.350 0.000 0.000 0.270 14 T C 1.206 175.903 174.700 -0.006 0.000 1.064 14 T CA 1.726 63.801 62.100 -0.040 0.000 1.131 14 T CB -0.158 68.658 68.868 -0.087 0.000 0.858 14 T HN 0.470 nan 8.240 nan 0.000 0.483 15 Y N -0.312 119.970 120.300 -0.030 0.000 3.120 15 Y HA 0.390 4.940 4.550 0.000 0.000 0.144 15 Y C 2.161 178.042 175.900 -0.032 0.000 0.878 15 Y CA -0.418 57.666 58.100 -0.026 0.000 1.877 15 Y CB -0.044 38.405 38.460 -0.019 0.000 1.311 15 Y HN 0.226 nan 8.280 nan 0.000 0.312 16 G N 0.987 109.871 108.800 0.139 0.000 2.277 16 G HA2 0.177 4.137 3.960 0.000 0.000 0.379 16 G HA3 0.177 4.137 3.960 0.000 0.000 0.379 16 G C -0.741 174.147 174.900 -0.019 0.000 1.354 16 G CA 0.148 45.261 45.100 0.023 0.000 1.158 16 G HN 0.132 nan 8.290 nan 0.000 0.629 17 V N -1.600 118.273 119.914 -0.069 0.000 2.962 17 V HA 0.533 4.653 4.120 0.000 0.000 0.313 17 V C -0.415 175.509 176.094 -0.284 0.000 1.099 17 V CA -0.703 61.456 62.300 -0.234 0.000 0.971 17 V CB 2.132 33.695 31.823 -0.433 0.000 1.028 17 V HN 0.489 nan 8.190 nan 0.000 0.430 18 V N 2.857 122.552 119.914 -0.366 0.000 2.409 18 V HA 0.517 4.637 4.120 0.000 0.000 0.291 18 V C -1.247 174.664 176.094 -0.305 0.000 1.020 18 V CA -0.608 61.562 62.300 -0.217 0.000 0.848 18 V CB 1.234 32.990 31.823 -0.113 0.000 0.990 18 V HN 0.749 nan 8.190 nan 0.000 0.430 19 Y N 2.610 122.940 120.300 0.050 0.000 2.446 19 Y HA 0.502 5.052 4.550 0.000 0.000 0.338 19 Y C 0.382 176.289 175.900 0.012 0.000 1.055 19 Y CA -0.941 57.177 58.100 0.030 0.000 1.101 19 Y CB 1.667 40.138 38.460 0.018 0.000 1.221 19 Y HN 0.505 nan 8.280 nan 0.000 0.460 20 K N 2.456 122.944 120.400 0.147 0.000 2.266 20 K HA 0.764 5.084 4.320 0.000 0.000 0.274 20 K C -0.953 175.606 176.600 -0.068 0.000 1.090 20 K CA -0.158 56.110 56.287 -0.031 0.000 0.925 20 K CB 0.145 32.525 32.500 -0.199 0.000 1.225 20 K HN 0.818 nan 8.250 nan 0.000 0.458 21 A N 4.080 126.853 122.820 -0.079 0.000 2.468 21 A HA 0.833 5.153 4.320 0.000 0.000 0.270 21 A C -0.957 176.601 177.584 -0.043 0.000 1.217 21 A CA -0.967 51.030 52.037 -0.065 0.000 0.908 21 A CB 0.899 19.840 19.000 -0.098 0.000 1.423 21 A HN 0.921 nan 8.150 nan 0.000 0.459 22 R N -0.365 120.180 120.500 0.076 0.000 2.663 22 R HA 0.417 4.757 4.340 0.000 0.000 0.267 22 R C -1.412 175.027 176.300 0.232 0.000 1.038 22 R CA -0.781 55.396 56.100 0.128 0.000 0.886 22 R CB 0.834 31.149 30.300 0.025 0.000 1.249 22 R HN 0.487 nan 8.270 nan 0.000 0.463 23 N N 1.584 120.394 118.700 0.182 0.000 2.401 23 N HA 0.065 4.805 4.740 0.000 0.000 0.255 23 N C -0.211 175.288 175.510 -0.017 0.000 1.110 23 N CA 0.025 53.095 53.050 0.033 0.000 0.949 23 N CB 1.240 39.730 38.487 0.005 0.000 1.110 23 N HN 0.663 nan 8.380 nan 0.000 0.490 24 K N 2.794 123.162 120.400 -0.054 0.000 2.103 24 K HA -0.049 4.271 4.320 0.000 0.000 0.207 24 K C 1.604 178.175 176.600 -0.050 0.000 1.048 24 K CA 1.290 57.550 56.287 -0.046 0.000 0.930 24 K CB 0.136 32.602 32.500 -0.057 0.000 0.716 24 K HN 0.521 nan 8.250 nan 0.000 0.444 25 L N -0.158 121.021 121.223 -0.074 0.000 2.179 25 L HA -0.076 4.264 4.340 0.000 0.000 0.208 25 L C 2.271 179.115 176.870 -0.043 0.000 1.096 25 L CA 1.364 56.167 54.840 -0.062 0.000 0.779 25 L CB -0.357 41.654 42.059 -0.081 0.000 0.922 25 L HN 0.353 nan 8.230 nan 0.000 0.443 26 T N -5.371 109.160 114.554 -0.039 0.000 2.990 26 T HA 0.303 4.653 4.350 0.000 0.000 0.249 26 T C 1.515 176.214 174.700 -0.002 0.000 1.039 26 T CA 0.554 62.643 62.100 -0.018 0.000 1.036 26 T CB 0.982 69.841 68.868 -0.014 0.000 0.994 26 T HN 0.363 nan 8.240 nan 0.000 0.489 27 G N 1.567 110.368 108.800 0.001 0.000 2.241 27 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 27 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 27 G C -0.057 174.860 174.900 0.028 0.000 0.998 27 G CA 0.246 45.353 45.100 0.012 0.000 0.621 27 G HN 0.896 nan 8.290 nan 0.000 0.519 28 E N 0.675 120.899 120.200 0.040 0.000 2.481 28 E HA 0.295 4.645 4.350 0.000 0.000 0.263 28 E C 0.216 176.858 176.600 0.071 0.000 0.992 28 E CA 0.160 56.596 56.400 0.060 0.000 0.938 28 E CB 0.465 30.210 29.700 0.075 0.000 0.933 28 E HN 0.292 nan 8.360 nan 0.000 0.453 29 V N 5.532 125.477 119.914 0.052 0.000 2.427 29 V HA 0.421 4.541 4.120 0.000 0.000 0.286 29 V C 0.211 176.333 176.094 0.047 0.000 1.034 29 V CA -0.467 61.829 62.300 -0.006 0.000 0.893 29 V CB 1.031 32.793 31.823 -0.102 0.000 0.982 29 V HN 0.587 nan 8.190 nan 0.000 0.452 30 V N 1.275 121.197 119.914 0.014 0.000 3.181 30 V HA 1.041 5.161 4.120 0.000 0.000 0.308 30 V C -0.324 175.816 176.094 0.076 0.000 1.214 30 V CA -1.044 61.306 62.300 0.083 0.000 1.053 30 V CB 2.005 33.853 31.823 0.041 0.000 1.069 30 V HN 1.122 nan 8.190 nan 0.000 0.441 31 A N 2.242 125.172 122.820 0.185 0.000 2.287 31 A HA 0.868 5.188 4.320 0.000 0.000 0.317 31 A C -0.736 176.956 177.584 0.181 0.000 1.220 31 A CA -0.631 51.527 52.037 0.201 0.000 0.835 31 A CB 0.644 19.785 19.000 0.235 0.000 1.180 31 A HN 0.944 nan 8.150 nan 0.000 0.500 32 L N 2.229 123.534 121.223 0.136 0.000 2.295 32 L HA 0.521 4.861 4.340 0.000 0.000 0.285 32 L C 0.292 177.317 176.870 0.258 0.000 1.035 32 L CA -0.481 54.462 54.840 0.172 0.000 0.806 32 L CB 1.666 43.784 42.059 0.098 0.000 1.214 32 L HN 0.730 nan 8.230 nan 0.000 0.426 33 K N 4.103 124.679 120.400 0.294 0.000 2.274 33 K HA 0.360 4.680 4.320 0.000 0.000 0.262 33 K C -0.959 175.740 176.600 0.165 0.000 0.961 33 K CA -0.723 55.692 56.287 0.214 0.000 0.833 33 K CB 1.586 34.247 32.500 0.268 0.000 1.102 33 K HN 0.457 nan 8.250 nan 0.000 0.436 34 K N 5.708 126.153 120.400 0.075 0.000 2.185 34 K HA 0.373 4.693 4.320 0.000 0.000 0.269 34 K C -1.082 175.445 176.600 -0.122 0.000 0.987 34 K CA -0.595 55.603 56.287 -0.147 0.000 0.865 34 K CB 0.824 33.278 32.500 -0.077 0.000 1.090 34 K HN 0.574 nan 8.250 nan 0.000 0.450 35 I N 4.713 125.169 120.570 -0.189 0.000 2.439 35 I HA 0.322 4.492 4.170 0.000 0.000 0.283 35 I C -0.339 175.712 176.117 -0.111 0.000 1.023 35 I CA -0.850 60.393 61.300 -0.094 0.000 1.100 35 I CB 1.791 39.764 38.000 -0.044 0.000 1.238 35 I HN 0.489 nan 8.210 nan 0.000 0.445 36 R N 5.305 125.753 120.500 -0.086 0.000 2.389 36 R HA 0.416 4.756 4.340 0.000 0.000 0.295 36 R C 0.332 176.610 176.300 -0.038 0.000 1.075 36 R CA -0.044 56.011 56.100 -0.075 0.000 1.005 36 R CB 0.940 31.187 30.300 -0.089 0.000 0.987 36 R HN 0.631 nan 8.270 nan 0.000 0.452 37 L N 0.479 121.689 121.223 -0.022 0.000 2.586 37 L HA 0.226 4.566 4.340 0.000 0.000 0.204 37 L C 0.440 177.310 176.870 0.000 0.000 1.053 37 L CA -0.286 54.555 54.840 0.002 0.000 0.856 37 L CB 0.110 42.183 42.059 0.022 0.000 1.192 37 L HN 0.553 nan 8.230 nan 0.000 0.484 38 D N -0.237 120.162 120.400 -0.002 0.000 2.921 38 D HA -0.243 4.397 4.640 0.000 0.000 0.202 38 D C 0.575 176.878 176.300 0.004 0.000 1.082 38 D CA 1.458 55.457 54.000 -0.001 0.000 1.014 38 D CB -0.880 39.914 40.800 -0.010 0.000 1.120 38 D HN 0.554 nan 8.370 nan 0.000 0.416 39 T N -0.445 114.114 114.554 0.009 0.000 14.238 39 T HA -0.310 4.040 4.350 0.000 0.000 0.419 39 T C 0.088 174.793 174.700 0.009 0.000 1.441 39 T CA 0.953 63.059 62.100 0.010 0.000 2.329 39 T CB -0.842 68.029 68.868 0.006 0.000 2.754 39 T HN 0.387 nan 8.240 nan 0.000 0.187 40 E N 2.821 123.025 120.200 0.007 0.000 3.434 40 E HA 0.127 4.477 4.350 0.000 0.000 0.248 40 E C 0.505 177.110 176.600 0.009 0.000 0.895 40 E CA 1.883 58.288 56.400 0.008 0.000 0.953 40 E CB -0.684 29.020 29.700 0.006 0.000 0.893 40 E HN 0.762 nan 8.360 nan 0.000 0.570 41 T N 3.666 118.226 114.554 0.011 0.000 3.593 41 T HA -0.028 4.322 4.350 0.000 0.000 0.131 41 T C -0.252 174.458 174.700 0.017 0.000 0.390 41 T CA 0.137 62.245 62.100 0.014 0.000 0.760 41 T CB -0.615 68.261 68.868 0.014 0.000 0.529 41 T HN 0.395 nan 8.240 nan 0.000 0.230 42 E N 1.099 121.312 120.200 0.021 0.000 2.801 42 E HA 0.459 4.809 4.350 0.000 0.000 0.212 42 E C 0.721 177.336 176.600 0.026 0.000 0.963 42 E CA 0.782 57.196 56.400 0.024 0.000 1.247 42 E CB 1.234 30.951 29.700 0.028 0.000 1.076 42 E HN 0.915 nan 8.360 nan 0.000 0.504 43 G N 1.104 109.918 108.800 0.024 0.000 2.645 43 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 43 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 43 G C 0.087 175.007 174.900 0.034 0.000 1.322 43 G CA -0.250 44.867 45.100 0.028 0.000 0.898 43 G HN 0.071 nan 8.290 nan 0.000 0.573 44 V N 3.674 123.613 119.914 0.042 0.000 2.599 44 V HA 0.331 4.451 4.120 0.000 0.000 0.300 44 V C -0.746 175.370 176.094 0.038 0.000 1.034 44 V CA 0.057 62.383 62.300 0.044 0.000 1.115 44 V CB 0.746 32.603 31.823 0.056 0.000 0.934 44 V HN 0.764 nan 8.190 nan 0.000 0.485 45 P HA 0.140 nan 4.420 nan 0.000 0.275 45 P C 0.912 178.232 177.300 0.034 0.000 1.227 45 P CA -0.158 62.966 63.100 0.040 0.000 0.781 45 P CB 1.151 32.882 31.700 0.053 0.000 0.906 46 S N 2.038 117.757 115.700 0.031 0.000 2.374 46 S HA -0.236 4.234 4.470 0.000 0.000 0.227 46 S C 1.800 176.416 174.600 0.026 0.000 1.037 46 S CA 2.173 60.389 58.200 0.027 0.000 1.024 46 S CB -2.016 61.199 63.200 0.026 0.000 0.861 46 S HN 0.679 nan 8.310 nan 0.000 0.456 47 T N 0.288 114.859 114.554 0.027 0.000 2.821 47 T HA 0.154 4.504 4.350 0.000 0.000 0.267 47 T C 1.979 176.703 174.700 0.039 0.000 1.046 47 T CA 1.179 63.296 62.100 0.029 0.000 1.139 47 T CB -0.902 67.980 68.868 0.023 0.000 0.871 47 T HN 0.606 nan 8.240 nan 0.000 0.454 48 A N 1.675 124.517 122.820 0.037 0.000 1.855 48 A HA 0.141 4.461 4.320 0.000 0.000 0.215 48 A C 2.435 180.031 177.584 0.020 0.000 1.191 48 A CA 1.314 53.371 52.037 0.033 0.000 0.613 48 A CB -0.943 18.071 19.000 0.024 0.000 0.829 48 A HN 0.540 nan 8.150 nan 0.000 0.442 49 I N -0.799 119.781 120.570 0.017 0.000 2.118 49 I HA -0.337 3.834 4.170 0.000 0.000 0.241 49 I C 2.896 179.019 176.117 0.010 0.000 1.070 49 I CA 1.756 63.062 61.300 0.010 0.000 1.327 49 I CB -0.302 37.707 38.000 0.017 0.000 1.034 49 I HN 0.338 nan 8.210 nan 0.000 0.405 50 R N 0.174 120.686 120.500 0.020 0.000 2.073 50 R HA -0.226 4.114 4.340 0.000 0.000 0.234 50 R C 2.253 178.576 176.300 0.038 0.000 1.134 50 R CA 1.767 57.882 56.100 0.025 0.000 0.952 50 R CB -0.382 29.935 30.300 0.029 0.000 0.850 50 R HN 0.434 nan 8.270 nan 0.000 0.433 51 E N 1.081 121.314 120.200 0.056 0.000 2.058 51 E HA -0.211 4.139 4.350 0.000 0.000 0.194 51 E C 1.922 178.532 176.600 0.017 0.000 0.997 51 E CA 1.382 57.832 56.400 0.083 0.000 0.801 51 E CB -0.059 29.718 29.700 0.127 0.000 0.746 51 E HN 0.286 nan 8.360 nan 0.000 0.450 52 I N 1.207 121.775 120.570 -0.003 0.000 2.142 52 I HA -0.273 3.897 4.170 0.000 0.000 0.240 52 I C 2.788 178.869 176.117 -0.059 0.000 1.078 52 I CA 1.420 62.689 61.300 -0.053 0.000 1.343 52 I CB -0.531 37.429 38.000 -0.067 0.000 1.046 52 I HN 0.232 nan 8.210 nan 0.000 0.405 53 S N 1.285 116.964 115.700 -0.035 0.000 2.382 53 S HA -0.094 4.376 4.470 0.000 0.000 0.228 53 S C 1.953 176.532 174.600 -0.034 0.000 1.027 53 S CA 0.948 59.129 58.200 -0.032 0.000 0.991 53 S CB -0.741 62.448 63.200 -0.018 0.000 0.823 53 S HN 0.414 nan 8.310 nan 0.000 0.469 54 L N -0.231 120.975 121.223 -0.029 0.000 2.209 54 L HA 0.164 4.504 4.340 0.000 0.000 0.207 54 L C 2.374 179.183 176.870 -0.102 0.000 1.094 54 L CA 0.294 55.119 54.840 -0.025 0.000 0.790 54 L CB -0.407 41.677 42.059 0.042 0.000 0.932 54 L HN 0.277 nan 8.230 nan 0.000 0.447 55 L N 0.211 121.329 121.223 -0.174 0.000 2.201 55 L HA -0.133 4.207 4.340 0.000 0.000 0.212 55 L C 2.311 179.097 176.870 -0.139 0.000 1.105 55 L CA 1.661 56.338 54.840 -0.272 0.000 0.775 55 L CB -0.580 41.332 42.059 -0.244 0.000 0.913 55 L HN 0.112 nan 8.230 nan 0.000 0.440 56 K N -0.716 119.629 120.400 -0.091 0.000 2.288 56 K HA -0.074 4.246 4.320 0.000 0.000 0.201 56 K C 1.114 177.708 176.600 -0.011 0.000 1.048 56 K CA 0.769 57.023 56.287 -0.054 0.000 0.956 56 K CB 0.090 32.559 32.500 -0.053 0.000 0.746 56 K HN 0.360 nan 8.250 nan 0.000 0.461 57 E N 0.338 120.538 120.200 0.001 0.000 2.451 57 E HA 0.107 4.457 4.350 0.000 0.000 0.194 57 E C -0.551 176.154 176.600 0.175 0.000 1.027 57 E CA -0.018 56.411 56.400 0.049 0.000 0.914 57 E CB 0.458 30.157 29.700 -0.002 0.000 1.054 57 E HN 0.134 nan 8.360 nan 0.000 0.461 58 L N 1.690 123.013 121.223 0.165 0.000 2.556 58 L HA 0.269 4.609 4.340 0.000 0.000 0.243 58 L C -0.338 176.702 176.870 0.283 0.000 1.331 58 L CA -0.278 54.759 54.840 0.329 0.000 0.927 58 L CB 0.588 42.724 42.059 0.129 0.000 1.219 58 L HN 0.019 nan 8.230 nan 0.000 0.490 59 N N 1.639 120.548 118.700 0.348 0.000 2.437 59 N HA 0.239 4.979 4.740 0.000 0.000 0.243 59 N C -0.993 174.419 175.510 -0.163 0.000 1.041 59 N CA -0.249 52.858 53.050 0.097 0.000 0.940 59 N CB 0.548 39.098 38.487 0.104 0.000 1.133 59 N HN 0.472 nan 8.380 nan 0.000 0.506 60 H N 2.508 121.361 119.070 -0.361 0.000 3.042 60 H HA 0.300 4.856 4.556 0.000 0.000 0.346 60 H C -2.217 172.934 175.328 -0.295 0.000 1.294 60 H CA -1.199 54.509 56.048 -0.566 0.000 1.141 60 H CB 1.940 31.127 29.762 -0.957 0.000 1.872 60 H HN 0.287 nan 8.280 nan 0.000 0.541 61 P HA -0.017 nan 4.420 nan 0.000 0.220 61 P C -0.211 177.012 177.300 -0.130 0.000 1.148 61 P CA 1.335 64.203 63.100 -0.385 0.000 0.803 61 P CB 0.224 31.640 31.700 -0.473 0.000 0.782 62 N N -1.351 117.425 118.700 0.127 0.000 2.235 62 N HA 0.199 4.939 4.740 0.000 0.000 0.209 62 N C -0.123 175.433 175.510 0.077 0.000 1.122 62 N CA -0.128 52.985 53.050 0.105 0.000 0.845 62 N CB 0.299 38.848 38.487 0.104 0.000 1.004 62 N HN 0.130 nan 8.380 nan 0.000 0.499 63 I N 1.228 121.855 120.570 0.096 0.000 2.465 63 I HA 0.244 4.414 4.170 0.000 0.000 0.291 63 I C 0.172 176.341 176.117 0.088 0.000 1.014 63 I CA -1.396 59.981 61.300 0.130 0.000 1.093 63 I CB 1.892 39.981 38.000 0.148 0.000 1.267 63 I HN -0.200 nan 8.210 nan 0.000 0.431 64 V N 3.140 123.131 119.914 0.129 0.000 2.843 64 V HA -0.033 4.087 4.120 0.000 0.000 0.305 64 V C 0.266 176.436 176.094 0.126 0.000 1.120 64 V CA -0.218 62.158 62.300 0.127 0.000 1.254 64 V CB -0.265 31.669 31.823 0.185 0.000 0.901 64 V HN 0.767 nan 8.190 nan 0.000 0.503 65 K N 3.303 123.776 120.400 0.121 0.000 2.211 65 K HA 0.551 4.871 4.320 0.000 0.000 0.275 65 K C -0.896 175.738 176.600 0.057 0.000 1.024 65 K CA -0.893 55.430 56.287 0.060 0.000 0.887 65 K CB 1.299 33.815 32.500 0.025 0.000 1.084 65 K HN 0.656 nan 8.250 nan 0.000 0.463 66 L N 6.523 127.695 121.223 -0.085 0.000 2.265 66 L HA 0.253 4.593 4.340 0.000 0.000 0.288 66 L C -0.128 176.625 176.870 -0.195 0.000 1.058 66 L CA 0.215 54.860 54.840 -0.325 0.000 0.809 66 L CB 0.931 42.753 42.059 -0.396 0.000 1.179 66 L HN 0.847 nan 8.230 nan 0.000 0.429 67 L N 2.870 123.984 121.223 -0.182 0.000 2.470 67 L HA 0.407 4.747 4.340 0.000 0.000 0.219 67 L C -0.045 176.788 176.870 -0.063 0.000 1.071 67 L CA 0.138 54.932 54.840 -0.076 0.000 0.850 67 L CB 0.083 42.137 42.059 -0.009 0.000 1.040 67 L HN 0.606 nan 8.230 nan 0.000 0.475 68 D N -1.682 118.657 120.400 -0.101 0.000 2.694 68 D HA 0.340 4.980 4.640 0.000 0.000 0.260 68 D C -1.454 174.796 176.300 -0.082 0.000 1.250 68 D CA -0.209 53.761 54.000 -0.050 0.000 0.763 68 D CB 2.617 43.440 40.800 0.038 0.000 1.311 68 D HN -0.338 nan 8.370 nan 0.000 0.420 69 V N 2.534 122.421 119.914 -0.046 0.000 2.454 69 V HA 0.320 4.440 4.120 0.000 0.000 0.267 69 V C -0.220 175.877 176.094 0.006 0.000 0.993 69 V CA -0.599 61.665 62.300 -0.060 0.000 0.836 69 V CB 0.766 32.507 31.823 -0.137 0.000 1.055 69 V HN 0.427 nan 8.190 nan 0.000 0.452 70 I N 3.039 123.667 120.570 0.097 0.000 2.578 70 I HA 0.109 4.279 4.170 0.000 0.000 0.286 70 I C 0.736 176.976 176.117 0.204 0.000 1.126 70 I CA 0.665 62.060 61.300 0.160 0.000 1.380 70 I CB -0.386 37.727 38.000 0.189 0.000 1.408 70 I HN 0.500 nan 8.210 nan 0.000 0.532 71 H N 5.251 124.378 119.070 0.095 0.000 2.872 71 H HA 0.316 4.872 4.556 0.000 0.000 0.273 71 H C -0.098 175.274 175.328 0.074 0.000 1.205 71 H CA -0.358 55.734 56.048 0.073 0.000 1.342 71 H CB 0.370 30.157 29.762 0.043 0.000 1.469 71 H HN 0.600 nan 8.280 nan 0.000 0.487 72 T N 2.098 116.817 114.554 0.276 0.000 2.923 72 T HA -0.006 4.344 4.350 0.000 0.000 0.281 72 T C 1.315 176.077 174.700 0.102 0.000 0.995 72 T CA -0.836 61.358 62.100 0.158 0.000 0.985 72 T CB 1.866 70.841 68.868 0.177 0.000 1.114 72 T HN 0.706 nan 8.240 nan 0.000 0.548 73 E N 0.363 120.593 120.200 0.051 0.000 2.122 73 E HA -0.111 4.239 4.350 0.000 0.000 0.190 73 E C 1.243 177.863 176.600 0.034 0.000 0.977 73 E CA 1.084 57.497 56.400 0.022 0.000 0.820 73 E CB 0.000 29.704 29.700 0.007 0.000 0.770 73 E HN 0.612 nan 8.360 nan 0.000 0.462 74 N N 0.881 119.606 118.700 0.042 0.000 2.173 74 N HA -0.054 4.686 4.740 0.000 0.000 0.184 74 N C 0.210 175.729 175.510 0.015 0.000 1.025 74 N CA 1.147 54.215 53.050 0.029 0.000 0.852 74 N CB 0.031 38.540 38.487 0.036 0.000 0.998 74 N HN 0.072 nan 8.380 nan 0.000 0.427 75 K N -0.723 119.689 120.400 0.019 0.000 2.495 75 K HA 0.550 4.870 4.320 0.000 0.000 0.268 75 K C -1.746 174.821 176.600 -0.055 0.000 1.008 75 K CA -0.944 55.305 56.287 -0.063 0.000 0.882 75 K CB 1.706 34.097 32.500 -0.182 0.000 1.443 75 K HN -0.191 nan 8.250 nan 0.000 0.447 76 L N 1.779 122.912 121.223 -0.150 0.000 2.333 76 L HA 0.435 4.775 4.340 0.000 0.000 0.280 76 L C -1.740 175.002 176.870 -0.214 0.000 1.004 76 L CA -0.532 54.252 54.840 -0.095 0.000 0.820 76 L CB 0.925 42.945 42.059 -0.066 0.000 1.247 76 L HN 0.574 nan 8.230 nan 0.000 0.416 77 Y N 5.145 125.456 120.300 0.019 0.000 2.345 77 Y HA 0.520 5.070 4.550 0.000 0.000 0.331 77 Y C -0.418 175.471 175.900 -0.018 0.000 0.959 77 Y CA -0.605 57.508 58.100 0.022 0.000 1.204 77 Y CB 1.271 39.752 38.460 0.035 0.000 1.135 77 Y HN 0.324 nan 8.280 nan 0.000 0.477 78 L N 4.823 126.126 121.223 0.134 0.000 2.264 78 L HA 0.562 4.902 4.340 0.000 0.000 0.289 78 L C -0.609 176.249 176.870 -0.019 0.000 1.044 78 L CA -1.103 53.721 54.840 -0.027 0.000 0.807 78 L CB 0.851 42.891 42.059 -0.032 0.000 1.192 78 L HN 0.251 nan 8.230 nan 0.000 0.425 79 V N 3.701 123.522 119.914 -0.155 0.000 2.383 79 V HA 0.416 4.536 4.120 0.000 0.000 0.275 79 V C -0.141 175.848 176.094 -0.176 0.000 1.036 79 V CA -0.184 62.061 62.300 -0.092 0.000 0.889 79 V CB 0.805 32.606 31.823 -0.037 0.000 0.985 79 V HN 0.412 nan 8.190 nan 0.000 0.459 80 F N 1.919 121.871 119.950 0.002 0.000 2.594 80 F HA 0.526 5.053 4.527 0.000 0.000 0.335 80 F C 0.719 176.540 175.800 0.035 0.000 1.058 80 F CA -1.087 56.922 58.000 0.016 0.000 0.981 80 F CB 1.200 40.210 39.000 0.017 0.000 1.289 80 F HN 0.598 nan 8.300 nan 0.000 0.490 81 E N 0.601 120.960 120.200 0.265 0.000 2.373 81 E HA 0.263 4.613 4.350 0.000 0.000 0.263 81 E C -1.421 175.281 176.600 0.170 0.000 1.073 81 E CA -0.433 56.066 56.400 0.165 0.000 0.894 81 E CB 1.162 30.919 29.700 0.096 0.000 1.008 81 E HN 0.458 nan 8.360 nan 0.000 0.420 82 F N 2.405 122.347 119.950 -0.014 0.000 2.425 82 F HA 0.499 5.026 4.527 -0.000 0.000 0.331 82 F C -1.455 174.249 175.800 -0.160 0.000 1.085 82 F CA -0.926 57.028 58.000 -0.077 0.000 1.028 82 F CB 0.939 39.887 39.000 -0.087 0.000 1.177 82 F HN 0.398 nan 8.300 nan 0.000 0.487 83 L N 5.346 125.820 121.223 -1.248 0.000 2.388 83 L HA 0.327 4.667 4.340 0.000 0.000 0.264 83 L C 0.818 176.815 176.870 -1.455 0.000 0.998 83 L CA -0.576 53.669 54.840 -0.993 0.000 0.817 83 L CB 1.964 43.725 42.059 -0.495 0.000 1.338 83 L HN 0.613 nan 8.230 nan 0.000 0.414 84 H N 0.295 119.022 119.070 -0.572 0.000 2.521 84 H HA 0.029 4.585 4.556 0.000 0.000 0.286 84 H C 0.121 175.357 175.328 -0.154 0.000 1.034 84 H CA 0.564 56.471 56.048 -0.234 0.000 1.278 84 H CB 0.551 30.325 29.762 0.020 0.000 1.386 84 H HN 0.460 nan 8.280 nan 0.000 0.567 85 Q N 0.935 120.668 119.800 -0.113 0.000 2.578 85 Q HA 0.203 4.543 4.340 0.000 0.000 0.284 85 Q C -1.924 174.012 176.000 -0.108 0.000 0.960 85 Q CA -0.816 54.957 55.803 -0.050 0.000 0.809 85 Q CB 1.911 30.678 28.738 0.049 0.000 1.462 85 Q HN 0.244 nan 8.270 nan 0.000 0.392 86 D N 0.757 121.123 120.400 -0.057 0.000 2.268 86 D HA 0.265 4.905 4.640 0.000 0.000 0.249 86 D C 0.507 176.803 176.300 -0.006 0.000 1.008 86 D CA -0.707 53.249 54.000 -0.073 0.000 0.939 86 D CB 0.844 41.604 40.800 -0.066 0.000 1.170 86 D HN 0.467 nan 8.370 nan 0.000 0.468 87 L N 1.191 122.397 121.223 -0.029 0.000 2.012 87 L HA -0.110 4.230 4.340 0.000 0.000 0.210 87 L C 2.158 179.120 176.870 0.153 0.000 1.073 87 L CA 1.940 56.821 54.840 0.068 0.000 0.748 87 L CB -0.855 41.204 42.059 0.000 0.000 0.891 87 L HN 0.707 nan 8.230 nan 0.000 0.431 88 K N -0.190 120.256 120.400 0.076 0.000 1.988 88 K HA -0.288 4.032 4.320 0.000 0.000 0.221 88 K C 2.138 178.795 176.600 0.095 0.000 1.053 88 K CA 2.402 58.738 56.287 0.081 0.000 0.959 88 K CB -0.225 32.302 32.500 0.045 0.000 0.728 88 K HN 0.331 nan 8.250 nan 0.000 0.447 89 K N -0.289 120.162 120.400 0.086 0.000 2.113 89 K HA -0.209 4.111 4.320 0.000 0.000 0.208 89 K C 2.120 178.791 176.600 0.118 0.000 1.047 89 K CA 1.821 58.159 56.287 0.085 0.000 0.928 89 K CB -0.390 32.158 32.500 0.080 0.000 0.716 89 K HN 0.219 nan 8.250 nan 0.000 0.446 90 F N 1.794 121.757 119.950 0.022 0.000 2.102 90 F HA -0.186 4.341 4.527 0.000 0.000 0.298 90 F C 2.129 177.942 175.800 0.021 0.000 1.105 90 F CA 1.485 59.505 58.000 0.034 0.000 1.239 90 F CB -0.203 38.838 39.000 0.068 0.000 0.991 90 F HN -0.070 nan 8.300 nan 0.000 0.474 91 M N -0.025 119.572 119.600 -0.004 0.000 2.065 91 M HA -0.246 4.234 4.480 0.000 0.000 0.259 91 M C 1.963 178.174 176.300 -0.148 0.000 1.069 91 M CA 1.977 57.210 55.300 -0.111 0.000 1.110 91 M CB -0.806 31.819 32.600 0.042 0.000 1.328 91 M HN 0.088 nan 8.290 nan 0.000 0.405 92 D N 0.772 121.134 120.400 -0.064 0.000 2.103 92 D HA -0.161 4.479 4.640 0.000 0.000 0.190 92 D C 1.900 178.129 176.300 -0.118 0.000 0.997 92 D CA 1.917 55.882 54.000 -0.060 0.000 0.833 92 D CB -0.325 40.466 40.800 -0.015 0.000 0.961 92 D HN 0.372 nan 8.370 nan 0.000 0.447 93 A N 0.218 122.956 122.820 -0.137 0.000 2.139 93 A HA -0.121 4.199 4.320 0.000 0.000 0.221 93 A C 2.018 179.417 177.584 -0.309 0.000 1.159 93 A CA 1.381 53.314 52.037 -0.174 0.000 0.662 93 A CB -0.136 18.787 19.000 -0.128 0.000 0.796 93 A HN 0.138 nan 8.150 nan 0.000 0.463 94 S N -1.118 114.352 115.700 -0.384 0.000 2.575 94 S HA 0.448 4.918 4.470 0.000 0.000 0.237 94 S C 1.666 176.116 174.600 -0.250 0.000 0.975 94 S CA 0.243 58.183 58.200 -0.432 0.000 0.960 94 S CB 0.359 63.196 63.200 -0.605 0.000 0.822 94 S HN 0.726 nan 8.310 nan 0.000 0.472 95 A N 1.794 124.509 122.820 -0.176 0.000 1.908 95 A HA -0.062 4.258 4.320 0.000 0.000 0.218 95 A C 1.812 179.335 177.584 -0.102 0.000 1.181 95 A CA 1.371 53.340 52.037 -0.113 0.000 0.627 95 A CB -0.437 18.516 19.000 -0.078 0.000 0.818 95 A HN 0.496 nan 8.150 nan 0.000 0.445 96 L N -1.905 119.253 121.223 -0.108 0.000 2.117 96 L HA -0.040 4.300 4.340 0.000 0.000 0.200 96 L C 2.702 179.518 176.870 -0.090 0.000 1.110 96 L CA 1.405 56.195 54.840 -0.083 0.000 0.774 96 L CB -1.357 40.663 42.059 -0.066 0.000 0.934 96 L HN 0.259 nan 8.230 nan 0.000 0.456 97 T N -0.045 114.441 114.554 -0.114 0.000 2.721 97 T HA -0.025 4.325 4.350 0.000 0.000 0.268 97 T C 0.947 175.593 174.700 -0.089 0.000 1.038 97 T CA 1.081 63.125 62.100 -0.094 0.000 1.145 97 T CB -0.628 68.159 68.868 -0.134 0.000 0.858 97 T HN 0.647 nan 8.240 nan 0.000 0.459 98 G N 0.612 109.328 108.800 -0.139 0.000 2.730 98 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 98 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 98 G C -0.725 174.122 174.900 -0.089 0.000 1.343 98 G CA -0.770 44.269 45.100 -0.102 0.000 0.826 98 G HN 0.510 nan 8.290 nan 0.000 0.582 99 I N 1.659 122.203 120.570 -0.043 0.000 2.330 99 I HA 0.306 4.476 4.170 0.000 0.000 0.289 99 I C -1.956 174.194 176.117 0.055 0.000 1.001 99 I CA -2.030 59.287 61.300 0.029 0.000 1.193 99 I CB 1.835 39.887 38.000 0.087 0.000 1.345 99 I HN 0.185 nan 8.210 nan 0.000 0.461 100 P HA -0.015 nan 4.420 nan 0.000 0.258 100 P C 1.031 178.350 177.300 0.033 0.000 1.172 100 P CA 0.209 63.337 63.100 0.047 0.000 0.762 100 P CB 0.612 32.342 31.700 0.050 0.000 0.764 101 L N 6.211 127.456 121.223 0.038 0.000 2.064 101 L HA -0.221 4.119 4.340 0.000 0.000 0.216 101 L C -0.654 176.237 176.870 0.034 0.000 1.077 101 L CA 2.353 57.228 54.840 0.058 0.000 0.766 101 L CB -1.224 40.874 42.059 0.065 0.000 0.890 101 L HN 0.465 nan 8.230 nan 0.000 0.435 102 P HA -0.210 nan 4.420 nan 0.000 0.215 102 P C 1.635 178.886 177.300 -0.081 0.000 1.153 102 P CA 1.145 64.220 63.100 -0.043 0.000 0.853 102 P CB 0.038 31.714 31.700 -0.040 0.000 0.788 103 L N -0.734 120.422 121.223 -0.113 0.000 2.017 103 L HA -0.148 4.192 4.340 0.000 0.000 0.208 103 L C 2.197 178.852 176.870 -0.358 0.000 1.073 103 L CA 1.750 56.413 54.840 -0.296 0.000 0.745 103 L CB -1.066 40.834 42.059 -0.266 0.000 0.894 103 L HN -0.123 nan 8.230 nan 0.000 0.432 104 I N -0.719 119.788 120.570 -0.105 0.000 2.361 104 I HA -0.321 3.849 4.170 0.000 0.000 0.251 104 I C 2.504 178.707 176.117 0.145 0.000 1.133 104 I CA 1.473 62.815 61.300 0.070 0.000 1.413 104 I CB -0.362 37.755 38.000 0.194 0.000 1.073 104 I HN 0.298 nan 8.210 nan 0.000 0.424 105 K N 0.258 120.702 120.400 0.073 0.000 2.116 105 K HA -0.130 4.190 4.320 0.000 0.000 0.203 105 K C 2.346 179.026 176.600 0.134 0.000 1.052 105 K CA 1.168 57.470 56.287 0.026 0.000 0.952 105 K CB 0.030 32.390 32.500 -0.233 0.000 0.729 105 K HN 0.094 nan 8.250 nan 0.000 0.446 106 S N -0.191 115.543 115.700 0.056 0.000 2.348 106 S HA -0.167 4.303 4.470 0.000 0.000 0.221 106 S C 1.864 176.651 174.600 0.311 0.000 1.033 106 S CA 1.137 59.417 58.200 0.134 0.000 1.010 106 S CB -0.386 62.834 63.200 0.034 0.000 0.891 106 S HN 0.362 nan 8.310 nan 0.000 0.442 107 Y N 1.162 121.523 120.300 0.101 0.000 2.128 107 Y HA -0.061 4.489 4.550 -0.000 0.000 0.284 107 Y C 2.382 178.327 175.900 0.076 0.000 1.154 107 Y CA 0.719 58.859 58.100 0.066 0.000 1.149 107 Y CB -1.436 37.056 38.460 0.055 0.000 0.976 107 Y HN 0.304 nan 8.280 nan 0.000 0.505 108 L N -0.832 120.570 121.223 0.299 0.000 2.131 108 L HA -0.196 4.144 4.340 0.000 0.000 0.210 108 L C 2.197 179.189 176.870 0.203 0.000 1.092 108 L CA 1.335 56.295 54.840 0.200 0.000 0.759 108 L CB -0.959 41.153 42.059 0.088 0.000 0.903 108 L HN 0.113 nan 8.230 nan 0.000 0.435 109 F N -0.010 119.969 119.950 0.047 0.000 2.084 109 F HA -0.183 4.344 4.527 -0.000 0.000 0.296 109 F C 2.449 178.111 175.800 -0.230 0.000 1.111 109 F CA 1.824 59.593 58.000 -0.386 0.000 1.224 109 F CB -0.398 38.390 39.000 -0.354 0.000 0.991 109 F HN 0.168 nan 8.300 nan 0.000 0.471 110 Q N 0.227 119.989 119.800 -0.064 0.000 2.050 110 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 110 Q C 2.374 178.278 176.000 -0.160 0.000 0.980 110 Q CA 1.979 57.699 55.803 -0.139 0.000 0.840 110 Q CB -0.447 28.296 28.738 0.009 0.000 0.898 110 Q HN 0.453 nan 8.270 nan 0.000 0.424 111 L N 0.412 121.575 121.223 -0.099 0.000 2.079 111 L HA -0.219 4.121 4.340 0.000 0.000 0.210 111 L C 2.271 179.050 176.870 -0.152 0.000 1.081 111 L CA 0.908 55.677 54.840 -0.118 0.000 0.752 111 L CB -0.331 41.681 42.059 -0.078 0.000 0.896 111 L HN 0.275 nan 8.230 nan 0.000 0.433 112 L N -1.061 120.057 121.223 -0.174 0.000 2.217 112 L HA -0.178 4.163 4.340 0.000 0.000 0.211 112 L C 2.631 179.351 176.870 -0.250 0.000 1.107 112 L CA 0.873 55.604 54.840 -0.181 0.000 0.783 112 L CB -0.209 41.739 42.059 -0.185 0.000 0.919 112 L HN 0.356 nan 8.230 nan 0.000 0.442 113 Q N -0.618 118.978 119.800 -0.339 0.000 2.020 113 Q HA -0.130 4.210 4.340 0.000 0.000 0.198 113 Q C 2.256 178.016 176.000 -0.399 0.000 0.974 113 Q CA 1.486 57.087 55.803 -0.337 0.000 0.829 113 Q CB -0.360 28.207 28.738 -0.285 0.000 0.894 113 Q HN 0.572 nan 8.270 nan 0.000 0.433 114 G N 1.143 109.732 108.800 -0.351 0.000 2.446 114 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 114 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 114 G C 1.359 176.105 174.900 -0.258 0.000 1.168 114 G CA 0.683 45.553 45.100 -0.384 0.000 0.771 114 G HN 0.260 nan 8.290 nan 0.000 0.551 115 L N 1.211 122.299 121.223 -0.227 0.000 2.275 115 L HA 0.243 4.583 4.340 0.000 0.000 0.215 115 L C 2.906 179.592 176.870 -0.306 0.000 1.119 115 L CA 1.732 56.409 54.840 -0.272 0.000 0.790 115 L CB -0.428 41.517 42.059 -0.190 0.000 0.919 115 L HN 0.229 nan 8.230 nan 0.000 0.443 116 A N -1.084 121.634 122.820 -0.171 0.000 1.897 116 A HA -0.190 4.130 4.320 0.000 0.000 0.215 116 A C 2.188 179.732 177.584 -0.067 0.000 1.181 116 A CA 1.412 53.411 52.037 -0.063 0.000 0.620 116 A CB -1.041 17.921 19.000 -0.063 0.000 0.821 116 A HN 0.461 nan 8.150 nan 0.000 0.443 117 F N 0.671 120.416 119.950 -0.342 0.000 2.126 117 F HA -0.251 4.276 4.527 0.000 0.000 0.299 117 F C 2.477 178.061 175.800 -0.360 0.000 1.096 117 F CA 1.439 59.186 58.000 -0.422 0.000 1.255 117 F CB -0.596 38.053 39.000 -0.586 0.000 0.997 117 F HN 0.326 nan 8.300 nan 0.000 0.479 118 C N -0.097 119.119 119.300 -0.141 0.000 2.442 118 C HA -0.226 4.234 4.460 0.000 0.000 0.279 118 C C 2.746 177.745 174.990 0.015 0.000 1.237 118 C CA 1.265 60.234 59.018 -0.082 0.000 1.722 118 C CB -1.572 26.120 27.740 -0.078 0.000 2.056 118 C HN 0.493 nan 8.230 nan 0.000 0.469 119 H N 1.374 120.523 119.070 0.133 0.000 2.422 119 H HA -0.085 4.471 4.556 0.000 0.000 0.298 119 H C 2.409 177.880 175.328 0.237 0.000 1.098 119 H CA 1.922 58.126 56.048 0.260 0.000 1.315 119 H CB -0.715 29.139 29.762 0.152 0.000 1.382 119 H HN 0.633 nan 8.280 nan 0.000 0.523 120 S N -0.084 115.707 115.700 0.152 0.000 2.562 120 S HA -0.048 4.422 4.470 0.000 0.000 0.221 120 S C 0.865 175.554 174.600 0.147 0.000 0.975 120 S CA 0.238 58.503 58.200 0.107 0.000 0.918 120 S CB -0.055 63.162 63.200 0.028 0.000 0.772 120 S HN 0.349 nan 8.310 nan 0.000 0.531 121 H N 2.048 121.008 119.070 -0.183 0.000 2.469 121 H HA 0.364 4.920 4.556 0.000 0.000 0.286 121 H C 0.238 175.419 175.328 -0.245 0.000 1.106 121 H CA -0.318 55.576 56.048 -0.257 0.000 1.055 121 H CB -0.112 29.427 29.762 -0.373 0.000 1.618 121 H HN 0.510 nan 8.280 nan 0.000 0.559 122 R N -1.447 118.918 120.500 -0.224 0.000 3.333 122 R HA -0.132 4.208 4.340 0.000 0.000 0.256 122 R C -1.572 174.414 176.300 -0.523 0.000 1.010 122 R CA 0.465 55.993 56.100 -0.954 0.000 0.680 122 R CB -3.272 26.495 30.300 -0.888 0.000 1.102 122 R HN 0.047 nan 8.270 nan 0.000 0.440 123 V N 1.352 121.371 119.914 0.175 0.000 2.483 123 V HA 0.455 4.575 4.120 0.000 0.000 0.297 123 V C 0.416 176.845 176.094 0.559 0.000 1.027 123 V CA -0.849 61.653 62.300 0.336 0.000 0.855 123 V CB 1.827 33.789 31.823 0.232 0.000 0.995 123 V HN 0.331 nan 8.190 nan 0.000 0.424 124 L N 3.995 125.524 121.223 0.510 0.000 2.307 124 L HA 0.485 4.825 4.340 0.000 0.000 0.282 124 L C 1.325 178.335 176.870 0.233 0.000 1.051 124 L CA -0.577 54.495 54.840 0.386 0.000 0.804 124 L CB 1.262 43.494 42.059 0.289 0.000 1.197 124 L HN 0.756 nan 8.230 nan 0.000 0.431 125 H N 4.292 123.413 119.070 0.086 0.000 2.306 125 H HA 0.059 4.615 4.556 0.000 0.000 0.307 125 H C 0.584 175.867 175.328 -0.075 0.000 1.061 125 H CA 1.166 57.147 56.048 -0.112 0.000 1.359 125 H CB 0.578 30.184 29.762 -0.258 0.000 1.407 125 H HN 0.596 nan 8.280 nan 0.000 0.517 126 R N -0.028 120.546 120.500 0.124 0.000 3.951 126 R HA -0.188 4.152 4.340 0.000 0.000 0.352 126 R C -0.674 175.652 176.300 0.044 0.000 1.178 126 R CA 1.049 57.183 56.100 0.057 0.000 0.949 126 R CB -1.824 28.489 30.300 0.023 0.000 1.452 126 R HN 0.385 nan 8.270 nan 0.000 0.540 127 D N -0.027 120.479 120.400 0.178 0.000 3.120 127 D HA 0.218 4.858 4.640 0.000 0.000 0.331 127 D C -0.609 175.777 176.300 0.143 0.000 1.595 127 D CA -0.215 53.847 54.000 0.104 0.000 0.771 127 D CB 0.435 41.222 40.800 -0.021 0.000 1.274 127 D HN 0.107 nan 8.370 nan 0.000 0.503 128 L N 1.978 123.238 121.223 0.061 0.000 2.360 128 L HA 0.382 4.722 4.340 0.000 0.000 0.276 128 L C 0.189 176.895 176.870 -0.275 0.000 1.121 128 L CA 0.417 55.135 54.840 -0.204 0.000 0.845 128 L CB 0.489 42.402 42.059 -0.243 0.000 1.143 128 L HN 0.127 nan 8.230 nan 0.000 0.452 129 K N 2.622 122.800 120.400 -0.370 0.000 2.653 129 K HA 0.235 4.555 4.320 0.000 0.000 0.274 129 K C -2.769 173.620 176.600 -0.353 0.000 0.974 129 K CA -1.285 54.624 56.287 -0.630 0.000 0.868 129 K CB 1.321 33.490 32.500 -0.551 0.000 1.408 129 K HN -0.004 nan 8.250 nan 0.000 0.397 130 P HA -0.302 nan 4.420 nan 0.000 0.219 130 P C 0.650 177.897 177.300 -0.088 0.000 1.151 130 P CA 1.635 64.661 63.100 -0.122 0.000 0.850 130 P CB 0.189 31.878 31.700 -0.018 0.000 0.784 131 Q N -0.261 119.487 119.800 -0.086 0.000 2.119 131 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 131 Q C 1.498 177.445 176.000 -0.088 0.000 0.972 131 Q CA 1.164 56.928 55.803 -0.065 0.000 0.847 131 Q CB -0.841 27.865 28.738 -0.053 0.000 0.903 131 Q HN 0.353 nan 8.270 nan 0.000 0.433 132 N N -0.078 118.556 118.700 -0.110 0.000 2.322 132 N HA 0.135 4.875 4.740 0.000 0.000 0.216 132 N C -0.765 174.662 175.510 -0.138 0.000 1.144 132 N CA 0.230 53.217 53.050 -0.105 0.000 0.830 132 N CB 0.466 38.913 38.487 -0.066 0.000 1.034 132 N HN 0.205 nan 8.380 nan 0.000 0.484 133 L N 0.982 122.115 121.223 -0.150 0.000 2.362 133 L HA 0.525 4.865 4.340 0.000 0.000 0.275 133 L C -0.448 176.314 176.870 -0.179 0.000 0.998 133 L CA -0.680 54.054 54.840 -0.176 0.000 0.820 133 L CB 1.952 43.896 42.059 -0.192 0.000 1.270 133 L HN -0.226 nan 8.230 nan 0.000 0.415 134 L N 4.744 125.847 121.223 -0.200 0.000 2.334 134 L HA 0.710 5.050 4.340 0.000 0.000 0.273 134 L C -0.349 176.355 176.870 -0.277 0.000 1.013 134 L CA -0.802 53.905 54.840 -0.223 0.000 0.816 134 L CB 2.115 44.042 42.059 -0.221 0.000 1.278 134 L HN 0.549 nan 8.230 nan 0.000 0.431 135 I N -0.351 120.053 120.570 -0.276 0.000 2.769 135 I HA 0.633 4.803 4.170 0.000 0.000 0.298 135 I C -1.350 174.662 176.117 -0.174 0.000 1.128 135 I CA -0.647 60.476 61.300 -0.294 0.000 1.031 135 I CB 2.350 40.099 38.000 -0.419 0.000 1.235 135 I HN 0.685 nan 8.210 nan 0.000 0.423 136 N N 1.123 119.764 118.700 -0.099 0.000 2.531 136 N HA 0.343 5.083 4.740 0.000 0.000 0.290 136 N C 0.634 176.184 175.510 0.066 0.000 1.257 136 N CA -0.170 52.899 53.050 0.031 0.000 0.863 136 N CB 0.869 39.372 38.487 0.026 0.000 1.320 136 N HN 0.720 nan 8.380 nan 0.000 0.538 137 T N -3.513 111.121 114.554 0.134 0.000 3.155 137 T HA -0.019 4.331 4.350 0.000 0.000 0.264 137 T C 0.251 174.974 174.700 0.040 0.000 1.160 137 T CA 0.949 63.076 62.100 0.045 0.000 1.075 137 T CB -0.537 68.321 68.868 -0.017 0.000 0.921 137 T HN 0.660 nan 8.240 nan 0.000 0.533 138 E N 0.113 120.343 120.200 0.049 0.000 2.538 138 E HA 0.394 4.744 4.350 0.000 0.000 0.207 138 E C 1.203 177.830 176.600 0.045 0.000 1.002 138 E CA 0.017 56.441 56.400 0.039 0.000 0.952 138 E CB 0.587 30.309 29.700 0.036 0.000 1.031 138 E HN 0.578 nan 8.360 nan 0.000 0.476 139 G N 1.260 110.101 108.800 0.069 0.000 2.148 139 G HA2 -0.183 3.777 3.960 0.000 0.000 0.203 139 G HA3 -0.183 3.777 3.960 0.000 0.000 0.203 139 G C 0.116 175.113 174.900 0.160 0.000 0.993 139 G CA -0.114 45.062 45.100 0.126 0.000 0.661 139 G HN 0.394 nan 8.290 nan 0.000 0.518 140 A N -0.308 122.549 122.820 0.061 0.000 2.325 140 A HA 0.914 5.234 4.320 0.000 0.000 0.333 140 A C -0.328 177.148 177.584 -0.180 0.000 1.155 140 A CA -0.416 51.609 52.037 -0.020 0.000 0.814 140 A CB 1.479 20.455 19.000 -0.040 0.000 1.206 140 A HN 1.396 nan 8.150 nan 0.000 0.482 141 I N 0.747 121.168 120.570 -0.248 0.000 2.569 141 I HA 0.510 4.680 4.170 0.000 0.000 0.290 141 I C -1.075 174.906 176.117 -0.227 0.000 1.088 141 I CA -0.483 60.574 61.300 -0.405 0.000 1.047 141 I CB 1.708 39.272 38.000 -0.727 0.000 1.237 141 I HN 0.684 nan 8.210 nan 0.000 0.421 142 K N 7.483 127.766 120.400 -0.196 0.000 2.371 142 K HA 0.542 4.863 4.320 0.000 0.000 0.251 142 K C -1.210 175.334 176.600 -0.094 0.000 0.934 142 K CA -0.807 55.414 56.287 -0.109 0.000 0.798 142 K CB 2.496 34.955 32.500 -0.069 0.000 1.204 142 K HN 0.527 nan 8.250 nan 0.000 0.427 143 L N 2.300 123.497 121.223 -0.044 0.000 2.453 143 L HA 0.288 4.628 4.340 0.000 0.000 0.272 143 L C 0.306 177.258 176.870 0.137 0.000 1.182 143 L CA 0.168 54.977 54.840 -0.051 0.000 0.858 143 L CB 0.575 42.614 42.059 -0.034 0.000 1.120 143 L HN 0.820 nan 8.230 nan 0.000 0.474 144 A N 1.804 124.673 122.820 0.083 0.000 2.524 144 A HA 0.503 4.823 4.320 0.000 0.000 0.289 144 A C -0.670 177.041 177.584 0.212 0.000 1.248 144 A CA -0.443 51.716 52.037 0.204 0.000 0.712 144 A CB 1.047 20.040 19.000 -0.012 0.000 1.312 144 A HN 0.700 nan 8.150 nan 0.000 0.441 145 D N -1.411 119.091 120.400 0.170 0.000 3.400 145 D HA -0.154 4.486 4.640 0.000 0.000 0.226 145 D C -0.803 175.528 176.300 0.051 0.000 1.152 145 D CA 0.670 54.731 54.000 0.102 0.000 1.008 145 D CB -1.028 39.770 40.800 -0.004 0.000 0.866 145 D HN 0.411 nan 8.370 nan 0.000 0.402 146 F N 0.292 120.211 119.950 -0.053 0.000 2.713 146 F HA 0.354 4.881 4.527 0.000 0.000 0.294 146 F C 2.253 177.982 175.800 -0.118 0.000 1.152 146 F CA 0.109 58.007 58.000 -0.169 0.000 1.385 146 F CB 0.409 39.378 39.000 -0.050 0.000 0.981 146 F HN 0.340 nan 8.300 nan 0.000 0.514 147 G N -0.529 108.296 108.800 0.042 0.000 2.625 147 G HA2 -0.122 3.839 3.960 0.000 0.000 0.214 147 G HA3 -0.122 3.839 3.960 0.000 0.000 0.214 147 G C 1.220 176.108 174.900 -0.020 0.000 1.132 147 G CA 0.612 45.727 45.100 0.025 0.000 0.782 147 G HN 0.332 nan 8.290 nan 0.000 0.538 148 L N -0.080 121.092 121.223 -0.084 0.000 3.135 148 L HA 0.570 4.910 4.340 0.000 0.000 0.279 148 L C 1.400 178.214 176.870 -0.093 0.000 1.200 148 L CA -0.398 54.394 54.840 -0.080 0.000 1.016 148 L CB 0.384 42.387 42.059 -0.093 0.000 1.391 148 L HN 0.149 nan 8.230 nan 0.000 0.588 149 A N 0.537 123.292 122.820 -0.108 0.000 2.327 149 A HA 0.661 4.981 4.320 0.000 0.000 0.255 149 A C 0.167 177.764 177.584 0.022 0.000 1.099 149 A CA -0.059 51.945 52.037 -0.054 0.000 0.801 149 A CB 0.364 19.400 19.000 0.060 0.000 1.062 149 A HN 0.348 nan 8.150 nan 0.000 0.496 150 R N -0.884 119.648 120.500 0.052 0.000 2.629 150 R HA 0.572 4.912 4.340 0.000 0.000 0.266 150 R C -1.081 175.242 176.300 0.038 0.000 1.051 150 R CA 0.262 56.364 56.100 0.003 0.000 0.895 150 R CB 0.899 31.138 30.300 -0.101 0.000 1.246 150 R HN 1.236 nan 8.270 nan 0.000 0.459 151 A N 4.286 127.096 122.820 -0.016 0.000 2.347 151 A HA 0.500 4.820 4.320 0.000 0.000 0.287 151 A C -0.486 177.065 177.584 -0.054 0.000 1.199 151 A CA -0.474 51.538 52.037 -0.042 0.000 0.851 151 A CB -0.530 18.429 19.000 -0.068 0.000 1.118 151 A HN 0.596 nan 8.150 nan 0.000 0.525 152 F N 1.855 121.788 119.950 -0.028 0.000 2.399 152 F HA 0.790 5.317 4.527 0.000 0.000 0.328 152 F C 0.544 176.408 175.800 0.107 0.000 1.084 152 F CA -0.839 57.178 58.000 0.029 0.000 1.053 152 F CB 0.899 39.974 39.000 0.125 0.000 1.209 152 F HN 0.563 nan 8.300 nan 0.000 0.502 153 G N 0.736 109.751 108.800 0.359 0.000 2.434 153 G HA2 0.543 4.503 3.960 0.000 0.000 0.330 153 G HA3 0.543 4.503 3.960 0.000 0.000 0.330 153 G C -1.682 173.389 174.900 0.284 0.000 1.155 153 G CA -0.955 44.257 45.100 0.187 0.000 0.917 153 G HN 0.691 nan 8.290 nan 0.000 0.493 154 V N 3.508 123.511 119.914 0.148 0.000 2.294 154 V HA 0.337 4.457 4.120 0.000 0.000 0.272 154 V C -1.427 174.709 176.094 0.070 0.000 1.027 154 V CA -1.014 61.375 62.300 0.147 0.000 0.823 154 V CB 0.816 32.706 31.823 0.111 0.000 1.030 154 V HN 0.764 nan 8.190 nan 0.000 0.457 155 P HA 0.437 nan 4.420 nan 0.000 0.288 155 P C -0.169 177.158 177.300 0.046 0.000 1.267 155 P CA -0.268 62.849 63.100 0.028 0.000 0.815 155 P CB 1.801 33.461 31.700 -0.066 0.000 0.989 156 V N 1.772 121.736 119.914 0.084 0.000 3.332 156 V HA 0.195 4.315 4.120 0.000 0.000 0.305 156 V C 0.569 176.571 176.094 -0.153 0.000 1.114 156 V CA -0.025 62.327 62.300 0.085 0.000 1.194 156 V CB -0.119 31.765 31.823 0.102 0.000 1.027 156 V HN 0.968 nan 8.190 nan 0.000 0.492 157 R N 1.364 121.624 120.500 -0.401 0.000 3.076 157 R HA 0.596 4.936 4.340 0.000 0.000 0.239 157 R C -0.338 175.591 176.300 -0.618 0.000 1.392 157 R CA -0.624 55.346 56.100 -0.217 0.000 1.044 157 R CB 0.507 30.757 30.300 -0.083 0.000 1.389 157 R HN 0.594 nan 8.270 nan 0.000 0.498 158 T N 1.504 115.842 114.554 -0.360 0.000 2.853 158 T HA 0.181 4.531 4.350 0.000 0.000 0.298 158 T C -0.950 173.536 174.700 -0.357 0.000 0.978 158 T CA 0.434 62.270 62.100 -0.440 0.000 1.152 158 T CB -0.177 68.508 68.868 -0.306 0.000 0.914 158 T HN 0.216 nan 8.240 nan 0.000 0.539 162 E N 2.852 122.994 120.200 -0.097 0.000 1.896 162 E HA 0.301 4.651 4.350 0.000 0.000 0.276 162 E C -0.697 175.837 176.600 -0.111 0.000 1.171 162 E CA 0.229 56.525 56.400 -0.173 0.000 1.118 162 E CB 0.859 30.525 29.700 -0.056 0.000 1.077 162 E HN 0.170 nan 8.360 nan 0.000 0.452 163 V N 2.205 122.020 119.914 -0.166 0.000 2.841 163 V HA 0.456 4.576 4.120 0.000 0.000 0.310 163 V C -1.024 174.999 176.094 -0.118 0.000 1.090 163 V CA -0.923 61.316 62.300 -0.102 0.000 0.930 163 V CB 1.908 33.695 31.823 -0.061 0.000 1.014 163 V HN 0.344 nan 8.190 nan 0.000 0.425 164 V N 3.751 123.630 119.914 -0.059 0.000 3.478 164 V HA -0.164 3.956 4.120 0.000 0.000 0.498 164 V C 0.232 176.337 176.094 0.019 0.000 0.682 164 V CA 0.712 63.010 62.300 -0.004 0.000 2.047 164 V CB -1.326 30.500 31.823 0.005 0.000 2.481 164 V HN 1.116 nan 8.190 nan 0.000 0.507 165 T N 6.671 121.269 114.554 0.074 0.000 2.871 165 T HA 0.216 4.566 4.350 0.000 0.000 0.296 165 T C 1.116 175.873 174.700 0.095 0.000 0.998 165 T CA 0.404 62.542 62.100 0.064 0.000 1.162 165 T CB 0.850 69.784 68.868 0.111 0.000 0.947 165 T HN 0.985 nan 8.240 nan 0.000 0.536 166 L N 4.122 125.357 121.223 0.020 0.000 2.056 166 L HA -0.235 4.105 4.340 0.000 0.000 0.237 166 L C 1.913 178.897 176.870 0.189 0.000 1.106 166 L CA 2.280 57.164 54.840 0.074 0.000 0.829 166 L CB -0.976 41.120 42.059 0.062 0.000 0.924 166 L HN 0.797 nan 8.230 nan 0.000 0.447 167 W N -0.942 120.276 121.300 -0.138 0.000 2.292 167 W HA -0.252 4.407 4.660 -0.000 0.000 0.304 167 W C 2.408 178.745 176.519 -0.303 0.000 1.228 167 W CA 1.640 58.798 57.345 -0.310 0.000 1.241 167 W CB -1.366 27.708 29.460 -0.644 0.000 1.142 167 W HN 0.375 nan 8.180 nan 0.000 0.520 168 Y N -1.018 119.505 120.300 0.370 0.000 2.524 168 Y HA 0.256 4.806 4.550 0.000 0.000 0.266 168 Y C 1.256 177.369 175.900 0.354 0.000 1.180 168 Y CA -0.637 57.667 58.100 0.340 0.000 1.244 168 Y CB -0.627 37.964 38.460 0.219 0.000 1.125 168 Y HN -0.294 nan 8.280 nan 0.000 0.524 169 R N 1.674 122.370 120.500 0.327 0.000 2.389 169 R HA 0.545 4.885 4.340 0.000 0.000 0.295 169 R C 0.096 176.330 176.300 -0.110 0.000 1.075 169 R CA -0.205 55.966 56.100 0.119 0.000 1.005 169 R CB 0.470 30.786 30.300 0.027 0.000 0.987 169 R HN 0.235 nan 8.270 nan 0.000 0.452 170 A N 6.072 128.678 122.820 -0.357 0.000 2.371 170 A HA 0.269 4.589 4.320 0.000 0.000 0.257 170 A C -1.801 175.412 177.584 -0.617 0.000 1.089 170 A CA -1.466 50.001 52.037 -0.950 0.000 0.794 170 A CB 0.353 19.020 19.000 -0.555 0.000 1.029 170 A HN 0.683 nan 8.150 nan 0.000 0.488 171 P HA -0.229 nan 4.420 nan 0.000 0.215 171 P C 1.280 178.635 177.300 0.093 0.000 1.157 171 P CA 1.720 64.700 63.100 -0.200 0.000 0.874 171 P CB 0.070 31.739 31.700 -0.052 0.000 0.790 172 E N -0.218 120.063 120.200 0.135 0.000 2.463 172 E HA -0.140 4.210 4.350 0.000 0.000 0.201 172 E C 1.677 178.384 176.600 0.177 0.000 1.045 172 E CA 1.078 57.655 56.400 0.295 0.000 0.872 172 E CB -0.902 28.953 29.700 0.257 0.000 0.797 172 E HN 0.333 nan 8.360 nan 0.000 0.538 173 I N 0.080 120.679 120.570 0.049 0.000 2.810 173 I HA -0.057 4.113 4.170 0.000 0.000 0.262 173 I C 2.478 178.675 176.117 0.133 0.000 1.131 173 I CA 0.049 61.381 61.300 0.055 0.000 1.453 173 I CB -0.004 37.911 38.000 -0.143 0.000 1.161 173 I HN 0.011 nan 8.210 nan 0.000 0.444 174 L N 0.580 121.835 121.223 0.053 0.000 2.017 174 L HA -0.198 4.142 4.340 0.000 0.000 0.208 174 L C 2.343 179.288 176.870 0.124 0.000 1.073 174 L CA 1.534 56.417 54.840 0.072 0.000 0.745 174 L CB -0.293 41.761 42.059 -0.008 0.000 0.894 174 L HN 0.254 nan 8.230 nan 0.000 0.432 175 L N -0.462 120.846 121.223 0.143 0.000 2.551 175 L HA 0.015 4.355 4.340 0.000 0.000 0.228 175 L C 1.400 178.327 176.870 0.096 0.000 1.153 175 L CA 0.642 55.569 54.840 0.146 0.000 0.851 175 L CB -0.591 41.571 42.059 0.171 0.000 0.959 175 L HN 0.497 nan 8.230 nan 0.000 0.451 176 G N 0.142 109.009 108.800 0.112 0.000 2.176 176 G HA2 -0.339 3.621 3.960 0.000 0.000 0.252 176 G HA3 -0.339 3.621 3.960 0.000 0.000 0.252 176 G C 0.496 175.414 174.900 0.030 0.000 1.024 176 G CA 0.121 45.231 45.100 0.018 0.000 0.755 176 G HN 0.514 nan 8.290 nan 0.000 0.507 177 C N -0.346 119.023 119.300 0.114 0.000 2.665 177 C HA 0.479 4.939 4.460 0.000 0.000 0.416 177 C C 2.162 177.187 174.990 0.059 0.000 1.305 177 C CA 0.276 59.363 59.018 0.115 0.000 1.903 177 C CB 1.063 28.943 27.740 0.234 0.000 2.704 177 C HN 0.488 nan 8.230 nan 0.000 0.629 178 K N 1.671 122.050 120.400 -0.036 0.000 2.074 178 K HA -0.112 4.208 4.320 0.000 0.000 0.209 178 K C -0.073 176.261 176.600 -0.444 0.000 1.048 178 K CA 1.869 57.990 56.287 -0.276 0.000 0.926 178 K CB -0.185 32.089 32.500 -0.377 0.000 0.713 178 K HN 0.844 nan 8.250 nan 0.000 0.444 179 Y N -0.870 119.438 120.300 0.013 0.000 2.499 179 Y HA 0.294 4.844 4.550 0.000 0.000 0.347 179 Y C -0.194 175.744 175.900 0.064 0.000 0.987 179 Y CA -1.383 56.679 58.100 -0.063 0.000 1.044 179 Y CB 1.631 40.043 38.460 -0.081 0.000 1.245 179 Y HN 0.020 nan 8.280 nan 0.000 0.461 180 Y N -1.014 119.384 120.300 0.163 0.000 2.625 180 Y HA 0.864 5.414 4.550 0.000 0.000 0.338 180 Y C -0.650 175.297 175.900 0.079 0.000 1.123 180 Y CA -1.334 56.831 58.100 0.107 0.000 1.046 180 Y CB 1.705 40.230 38.460 0.109 0.000 1.299 180 Y HN 0.607 nan 8.280 nan 0.000 0.464 181 S N -0.823 115.076 115.700 0.331 0.000 3.407 181 S HA 0.222 4.692 4.470 0.000 0.000 0.315 181 S C 0.917 175.473 174.600 -0.074 0.000 1.211 181 S CA 0.124 58.364 58.200 0.067 0.000 1.148 181 S CB 0.260 63.364 63.200 -0.159 0.000 1.511 181 S HN 1.412 nan 8.310 nan 0.000 0.604 182 T N 1.191 115.517 114.554 -0.381 0.000 2.718 182 T HA -0.189 4.161 4.350 0.000 0.000 0.266 182 T C 1.900 176.435 174.700 -0.275 0.000 1.033 182 T CA 2.523 64.276 62.100 -0.578 0.000 1.151 182 T CB -1.434 66.896 68.868 -0.897 0.000 0.853 182 T HN 1.074 nan 8.240 nan 0.000 0.466 183 A N 2.257 124.993 122.820 -0.139 0.000 1.884 183 A HA -0.084 4.236 4.320 0.000 0.000 0.219 183 A C 2.856 180.476 177.584 0.060 0.000 1.197 183 A CA 3.097 55.119 52.037 -0.024 0.000 0.637 183 A CB -1.532 17.453 19.000 -0.025 0.000 0.827 183 A HN 1.267 nan 8.150 nan 0.000 0.450 184 V N -2.029 117.905 119.914 0.034 0.000 2.527 184 V HA -0.278 3.842 4.120 0.000 0.000 0.255 184 V C 1.703 177.877 176.094 0.132 0.000 1.081 184 V CA 2.760 65.083 62.300 0.038 0.000 1.092 184 V CB -0.844 30.920 31.823 -0.100 0.000 0.673 184 V HN 0.451 nan 8.190 nan 0.000 0.470 185 D N -0.223 120.260 120.400 0.138 0.000 2.213 185 D HA 0.057 4.697 4.640 0.000 0.000 0.205 185 D C 2.105 178.521 176.300 0.193 0.000 0.961 185 D CA 0.940 55.056 54.000 0.193 0.000 0.853 185 D CB 0.077 41.083 40.800 0.343 0.000 0.967 185 D HN 0.420 nan 8.370 nan 0.000 0.496 186 I N 0.552 121.236 120.570 0.191 0.000 2.286 186 I HA -0.191 3.979 4.170 0.000 0.000 0.245 186 I C 2.282 178.523 176.117 0.206 0.000 1.104 186 I CA 0.628 62.032 61.300 0.173 0.000 1.397 186 I CB -0.810 37.274 38.000 0.139 0.000 1.072 186 I HN 0.273 nan 8.210 nan 0.000 0.417 187 W N 1.866 123.208 121.300 0.070 0.000 2.335 187 W HA -0.261 4.399 4.660 0.000 0.000 0.311 187 W C 2.522 179.120 176.519 0.131 0.000 1.213 187 W CA 1.915 59.317 57.345 0.095 0.000 1.274 187 W CB -0.450 29.056 29.460 0.077 0.000 1.148 187 W HN 0.088 nan 8.180 nan 0.000 0.498 188 S N 1.354 117.277 115.700 0.371 0.000 2.365 188 S HA -0.231 4.239 4.470 0.000 0.000 0.225 188 S C 1.956 176.616 174.600 0.100 0.000 1.039 188 S CA 1.698 60.057 58.200 0.266 0.000 1.033 188 S CB -0.865 62.445 63.200 0.182 0.000 0.887 188 S HN 0.255 nan 8.310 nan 0.000 0.447 189 L N 0.829 122.092 121.223 0.065 0.000 2.131 189 L HA -0.094 4.246 4.340 0.000 0.000 0.210 189 L C 2.656 179.568 176.870 0.071 0.000 1.092 189 L CA 1.375 56.238 54.840 0.039 0.000 0.759 189 L CB -1.471 40.608 42.059 0.034 0.000 0.903 189 L HN 0.450 nan 8.230 nan 0.000 0.435 190 G N -0.557 108.256 108.800 0.021 0.000 2.433 190 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 190 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 190 G C 1.664 176.533 174.900 -0.053 0.000 1.186 190 G CA 0.905 46.003 45.100 -0.003 0.000 0.779 190 G HN 0.403 nan 8.290 nan 0.000 0.543 191 C N 0.512 119.723 119.300 -0.147 0.000 2.403 191 C HA -0.022 4.438 4.460 0.000 0.000 0.277 191 C C 2.795 177.817 174.990 0.052 0.000 1.248 191 C CA 0.578 59.534 59.018 -0.104 0.000 1.762 191 C CB -0.993 26.825 27.740 0.129 0.000 2.014 191 C HN 0.462 nan 8.230 nan 0.000 0.486 192 I N -0.491 120.142 120.570 0.104 0.000 2.876 192 I HA -0.082 4.088 4.170 0.000 0.000 0.264 192 I C 2.305 178.529 176.117 0.178 0.000 1.204 192 I CA 0.779 62.142 61.300 0.106 0.000 1.485 192 I CB -0.457 37.547 38.000 0.006 0.000 1.103 192 I HN 0.244 nan 8.210 nan 0.000 0.446 193 F N 2.440 122.384 119.950 -0.011 0.000 2.128 193 F HA -0.079 4.448 4.527 0.000 0.000 0.295 193 F C 2.444 178.223 175.800 -0.035 0.000 1.100 193 F CA 1.165 59.170 58.000 0.008 0.000 1.260 193 F CB -0.809 38.186 39.000 -0.008 0.000 1.009 193 F HN 0.006 nan 8.300 nan 0.000 0.476 194 A N 0.314 123.030 122.820 -0.173 0.000 1.851 194 A HA -0.278 4.042 4.320 0.000 0.000 0.216 194 A C 2.279 179.743 177.584 -0.200 0.000 1.195 194 A CA 1.899 53.726 52.037 -0.350 0.000 0.622 194 A CB -1.334 17.433 19.000 -0.387 0.000 0.831 194 A HN 0.532 nan 8.150 nan 0.000 0.444 195 E N -0.974 119.169 120.200 -0.095 0.000 2.219 195 E HA -0.209 4.141 4.350 0.000 0.000 0.198 195 E C 1.998 178.607 176.600 0.014 0.000 0.998 195 E CA 1.308 57.690 56.400 -0.029 0.000 0.818 195 E CB -0.175 29.569 29.700 0.075 0.000 0.741 195 E HN 0.677 nan 8.360 nan 0.000 0.477 196 M N -0.607 119.033 119.600 0.067 0.000 2.254 196 M HA -0.125 4.355 4.480 0.000 0.000 0.265 196 M C 2.085 178.415 176.300 0.050 0.000 1.066 196 M CA 0.774 56.145 55.300 0.118 0.000 1.123 196 M CB 0.260 33.001 32.600 0.234 0.000 1.388 196 M HN 0.075 nan 8.290 nan 0.000 0.425 197 V N -0.067 119.831 119.914 -0.026 0.000 2.256 197 V HA -0.201 3.919 4.120 0.000 0.000 0.240 197 V C 2.621 178.653 176.094 -0.104 0.000 1.036 197 V CA 2.292 64.541 62.300 -0.085 0.000 1.008 197 V CB -1.031 30.662 31.823 -0.217 0.000 0.648 197 V HN 0.576 nan 8.190 nan 0.000 0.453 198 T N -2.154 112.311 114.554 -0.148 0.000 2.788 198 T HA -0.230 4.120 4.350 0.000 0.000 0.268 198 T C 1.377 176.014 174.700 -0.105 0.000 1.044 198 T CA 1.509 63.523 62.100 -0.143 0.000 1.139 198 T CB -0.130 68.627 68.868 -0.185 0.000 0.867 198 T HN 0.526 nan 8.240 nan 0.000 0.454 199 R N -0.334 120.116 120.500 -0.084 0.000 3.296 199 R HA -0.093 4.247 4.340 0.000 0.000 0.488 199 R C -0.198 176.068 176.300 -0.056 0.000 0.695 199 R CA 0.925 56.988 56.100 -0.062 0.000 1.396 199 R CB -1.427 28.830 30.300 -0.070 0.000 2.084 199 R HN 0.507 nan 8.270 nan 0.000 0.427 200 R N 0.592 121.042 120.500 -0.084 0.000 2.854 200 R HA 0.743 5.083 4.340 0.000 0.000 0.271 200 R C -0.152 176.069 176.300 -0.131 0.000 0.996 200 R CA -0.216 55.828 56.100 -0.095 0.000 0.961 200 R CB 1.400 31.624 30.300 -0.125 0.000 1.182 200 R HN 0.112 nan 8.270 nan 0.000 0.479 201 A N 1.262 123.984 122.820 -0.163 0.000 2.466 201 A HA 0.041 4.361 4.320 0.000 0.000 0.238 201 A C 0.839 178.188 177.584 -0.391 0.000 1.074 201 A CA -0.224 51.663 52.037 -0.251 0.000 0.774 201 A CB 0.215 18.910 19.000 -0.508 0.000 1.015 201 A HN 0.724 nan 8.150 nan 0.000 0.498 202 L N 0.508 121.449 121.223 -0.471 0.000 2.102 202 L HA 0.273 4.613 4.340 0.000 0.000 0.202 202 L C -0.132 176.263 176.870 -0.791 0.000 1.076 202 L CA 1.659 56.060 54.840 -0.732 0.000 0.761 202 L CB -0.147 41.296 42.059 -1.026 0.000 0.921 202 L HN 0.578 nan 8.230 nan 0.000 0.444 203 F N 0.240 119.981 119.950 -0.349 0.000 2.686 203 F HA 0.427 4.954 4.527 0.000 0.000 0.365 203 F C -2.189 173.242 175.800 -0.615 0.000 1.196 203 F CA -2.924 54.868 58.000 -0.346 0.000 1.198 203 F CB 0.191 39.097 39.000 -0.157 0.000 1.454 203 F HN -0.054 nan 8.300 nan 0.000 0.539 204 P HA 0.147 nan 4.420 nan 0.000 0.228 204 P C 0.887 177.876 177.300 -0.517 0.000 1.748 204 P CA 0.075 62.383 63.100 -1.320 0.000 0.909 204 P CB 0.223 31.259 31.700 -1.105 0.000 1.882 205 G N 1.280 109.939 108.800 -0.235 0.000 2.614 205 G HA2 0.154 4.114 3.960 0.000 0.000 0.239 205 G HA3 0.154 4.114 3.960 0.000 0.000 0.239 205 G C 0.211 175.198 174.900 0.146 0.000 1.240 205 G CA -0.363 44.724 45.100 -0.023 0.000 0.842 205 G HN 0.249 nan 8.290 nan 0.000 0.584 206 D N -2.169 118.282 120.400 0.086 0.000 2.503 206 D HA 0.270 4.910 4.640 0.000 0.000 0.218 206 D C 0.384 176.711 176.300 0.044 0.000 1.183 206 D CA -0.203 53.862 54.000 0.108 0.000 0.827 206 D CB 0.811 41.662 40.800 0.085 0.000 1.034 206 D HN 0.240 nan 8.370 nan 0.000 0.510 207 S N -0.618 115.087 115.700 0.008 0.000 2.579 207 S HA 0.216 4.686 4.470 0.000 0.000 0.272 207 S C 0.366 174.936 174.600 -0.051 0.000 1.141 207 S CA -0.799 57.383 58.200 -0.030 0.000 0.843 207 S CB 2.444 65.604 63.200 -0.066 0.000 1.122 207 S HN -0.014 nan 8.310 nan 0.000 0.468 208 E N 0.601 120.771 120.200 -0.050 0.000 2.110 208 E HA -0.104 4.246 4.350 0.000 0.000 0.193 208 E C 1.412 177.945 176.600 -0.113 0.000 0.988 208 E CA 0.936 57.306 56.400 -0.050 0.000 0.804 208 E CB 0.001 29.691 29.700 -0.018 0.000 0.745 208 E HN 0.504 nan 8.360 nan 0.000 0.458 209 I N 0.826 121.291 120.570 -0.174 0.000 2.333 209 I HA -0.216 3.954 4.170 0.000 0.000 0.246 209 I C 2.060 177.861 176.117 -0.527 0.000 1.106 209 I CA 1.168 62.268 61.300 -0.335 0.000 1.411 209 I CB -0.028 37.743 38.000 -0.383 0.000 1.082 209 I HN 0.049 nan 8.210 nan 0.000 0.420 210 D N 0.200 120.374 120.400 -0.378 0.000 2.178 210 D HA -0.305 4.335 4.640 0.000 0.000 0.201 210 D C 2.069 178.248 176.300 -0.203 0.000 0.980 210 D CA 1.181 55.017 54.000 -0.274 0.000 0.842 210 D CB 0.134 40.857 40.800 -0.129 0.000 0.948 210 D HN 0.202 nan 8.370 nan 0.000 0.472 211 Q N -0.378 119.314 119.800 -0.180 0.000 2.172 211 Q HA 0.042 4.382 4.340 0.000 0.000 0.200 211 Q C 1.937 177.774 176.000 -0.273 0.000 0.964 211 Q CA 0.945 56.658 55.803 -0.151 0.000 0.855 211 Q CB -0.136 28.567 28.738 -0.060 0.000 0.918 211 Q HN 0.402 nan 8.270 nan 0.000 0.444 212 L N -0.926 120.095 121.223 -0.337 0.000 2.095 212 L HA -0.051 4.289 4.340 0.000 0.000 0.204 212 L C 1.767 178.186 176.870 -0.752 0.000 1.080 212 L CA 0.397 54.896 54.840 -0.569 0.000 0.759 212 L CB -0.334 41.434 42.059 -0.486 0.000 0.914 212 L HN 0.231 nan 8.230 nan 0.000 0.439 213 F N 0.811 120.310 119.950 -0.752 0.000 2.095 213 F HA -0.205 4.322 4.527 0.000 0.000 0.298 213 F C 2.737 177.948 175.800 -0.981 0.000 1.104 213 F CA 1.271 58.680 58.000 -0.986 0.000 1.232 213 F CB -0.935 37.707 39.000 -0.596 0.000 0.987 213 F HN 0.004 nan 8.300 nan 0.000 0.475 214 R N 0.024 120.280 120.500 -0.407 0.000 2.105 214 R HA -0.163 4.177 4.340 0.000 0.000 0.239 214 R C 2.258 178.259 176.300 -0.499 0.000 1.135 214 R CA 1.585 57.468 56.100 -0.361 0.000 0.967 214 R CB -0.587 29.608 30.300 -0.174 0.000 0.861 214 R HN 0.306 nan 8.270 nan 0.000 0.442 215 I N -0.010 120.157 120.570 -0.671 0.000 2.202 215 I HA -0.252 3.918 4.170 0.000 0.000 0.242 215 I C 1.905 177.972 176.117 -0.084 0.000 1.091 215 I CA 1.073 61.943 61.300 -0.717 0.000 1.368 215 I CB -0.303 37.381 38.000 -0.525 0.000 1.058 215 I HN 0.018 nan 8.210 nan 0.000 0.410 216 F N 1.720 121.525 119.950 -0.243 0.000 2.095 216 F HA -0.178 4.349 4.527 0.000 0.000 0.298 216 F C 2.721 178.398 175.800 -0.204 0.000 1.104 216 F CA 1.280 59.216 58.000 -0.107 0.000 1.232 216 F CB -1.345 37.523 39.000 -0.219 0.000 0.987 216 F HN 0.038 nan 8.300 nan 0.000 0.475 217 R N -0.677 119.511 120.500 -0.519 0.000 2.117 217 R HA -0.162 4.178 4.340 0.000 0.000 0.243 217 R C 2.057 178.368 176.300 0.019 0.000 1.143 217 R CA 2.004 57.875 56.100 -0.382 0.000 0.968 217 R CB -1.044 28.957 30.300 -0.498 0.000 0.863 217 R HN 0.242 nan 8.270 nan 0.000 0.444 218 T N 0.996 115.562 114.554 0.021 0.000 2.755 218 T HA 0.076 4.426 4.350 0.000 0.000 0.251 218 T C 1.668 176.486 174.700 0.197 0.000 1.044 218 T CA 0.821 62.986 62.100 0.109 0.000 1.154 218 T CB 0.030 69.012 68.868 0.191 0.000 0.866 218 T HN 0.089 nan 8.240 nan 0.000 0.416 219 L N 0.677 122.072 121.223 0.286 0.000 2.591 219 L HA 0.359 4.699 4.340 0.000 0.000 0.228 219 L C 1.103 178.222 176.870 0.415 0.000 1.133 219 L CA -0.186 54.901 54.840 0.413 0.000 0.880 219 L CB -0.715 41.615 42.059 0.451 0.000 1.033 219 L HN 0.418 nan 8.230 nan 0.000 0.450 220 G N 0.531 109.522 108.800 0.318 0.000 3.153 220 G HA2 -0.200 3.760 3.960 0.000 0.000 0.686 220 G HA3 -0.200 3.760 3.960 0.000 0.000 0.686 220 G C -0.070 174.802 174.900 -0.047 0.000 0.995 220 G CA -0.545 44.657 45.100 0.170 0.000 0.783 220 G HN 0.031 nan 8.290 nan 0.000 0.551 221 T N 5.552 119.965 114.554 -0.235 0.000 2.903 221 T HA 0.315 4.665 4.350 0.000 0.000 0.299 221 T C -0.713 173.455 174.700 -0.887 0.000 1.041 221 T CA 0.707 62.296 62.100 -0.852 0.000 1.138 221 T CB 0.787 69.286 68.868 -0.615 0.000 1.040 221 T HN 0.716 nan 8.240 nan 0.000 0.524 222 P HA 0.312 nan 4.420 nan 0.000 0.293 222 P C -0.723 176.311 177.300 -0.444 0.000 1.298 222 P CA -0.154 62.486 63.100 -0.766 0.000 0.757 222 P CB 0.606 32.000 31.700 -0.510 0.000 1.262 223 D N -3.559 116.689 120.400 -0.254 0.000 3.148 223 D HA -0.064 4.576 4.640 0.000 0.000 0.288 223 D C 0.497 176.739 176.300 -0.095 0.000 1.079 223 D CA -0.424 53.450 54.000 -0.210 0.000 0.719 223 D CB -0.258 40.440 40.800 -0.171 0.000 1.413 223 D HN 0.130 nan 8.370 nan 0.000 0.466 224 E N 0.154 120.300 120.200 -0.090 0.000 2.271 224 E HA -0.188 4.162 4.350 0.000 0.000 0.209 224 E C 1.971 178.584 176.600 0.022 0.000 1.046 224 E CA 1.975 58.360 56.400 -0.026 0.000 0.840 224 E CB -0.300 29.382 29.700 -0.029 0.000 0.738 224 E HN 0.465 nan 8.360 nan 0.000 0.470 225 V N 0.332 120.252 119.914 0.010 0.000 2.231 225 V HA -0.165 3.955 4.120 0.000 0.000 0.240 225 V C 2.418 178.555 176.094 0.073 0.000 1.039 225 V CA 1.694 64.013 62.300 0.031 0.000 0.998 225 V CB -1.047 30.783 31.823 0.012 0.000 0.639 225 V HN 0.120 nan 8.190 nan 0.000 0.451 226 V N -1.472 118.488 119.914 0.076 0.000 2.358 226 V HA -0.106 4.014 4.120 0.000 0.000 0.246 226 V C 0.617 176.862 176.094 0.252 0.000 1.047 226 V CA 1.410 63.801 62.300 0.152 0.000 1.035 226 V CB 0.177 32.058 31.823 0.098 0.000 0.658 226 V HN 0.736 nan 8.190 nan 0.000 0.452 227 W N 3.619 124.911 121.300 -0.013 0.000 2.466 227 W HA 0.477 5.137 4.660 0.000 0.000 0.303 227 W C -2.911 173.587 176.519 -0.035 0.000 0.999 227 W CA -3.259 54.087 57.345 0.002 0.000 1.437 227 W CB 1.045 30.504 29.460 -0.001 0.000 1.274 227 W HN 0.152 nan 8.180 nan 0.000 0.417 228 P HA 0.223 nan 4.420 nan 0.000 0.268 228 P C 0.757 178.176 177.300 0.199 0.000 1.485 228 P CA 0.919 64.131 63.100 0.187 0.000 1.102 228 P CB 0.344 32.120 31.700 0.127 0.000 1.501 229 G N 1.938 110.746 108.800 0.014 0.000 2.902 229 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 229 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 229 G C 0.684 175.346 174.900 -0.397 0.000 0.976 229 G CA 0.048 45.099 45.100 -0.081 0.000 0.794 229 G HN 0.260 nan 8.290 nan 0.000 0.557 230 V N 1.347 120.779 119.914 -0.803 0.000 2.688 230 V HA -0.109 4.011 4.120 0.000 0.000 0.256 230 V C 3.011 178.575 176.094 -0.882 0.000 1.084 230 V CA 2.826 64.469 62.300 -1.095 0.000 1.103 230 V CB -1.661 29.498 31.823 -1.107 0.000 0.688 230 V HN 0.771 nan 8.190 nan 0.000 0.480 231 T N -1.504 112.668 114.554 -0.637 0.000 2.915 231 T HA -0.120 4.230 4.350 0.000 0.000 0.269 231 T C 1.645 176.294 174.700 -0.085 0.000 1.071 231 T CA 1.641 63.479 62.100 -0.437 0.000 1.132 231 T CB -0.474 68.298 68.868 -0.161 0.000 0.878 231 T HN 0.551 nan 8.240 nan 0.000 0.479 232 S N 0.857 116.477 115.700 -0.134 0.000 2.556 232 S HA 0.372 4.842 4.470 0.000 0.000 0.216 232 S C 0.603 175.186 174.600 -0.028 0.000 0.970 232 S CA -0.357 57.824 58.200 -0.032 0.000 0.912 232 S CB -0.202 62.984 63.200 -0.022 0.000 0.790 232 S HN 0.311 nan 8.310 nan 0.000 0.504 233 M N 2.844 122.379 119.600 -0.107 0.000 2.612 233 M HA 0.143 4.623 4.480 0.000 0.000 0.336 233 M C -1.685 174.638 176.300 0.038 0.000 1.699 233 M CA -2.235 53.022 55.300 -0.072 0.000 1.284 233 M CB -0.375 32.089 32.600 -0.227 0.000 1.957 233 M HN -0.091 nan 8.290 nan 0.000 0.456 234 P HA -0.287 nan 4.420 nan 0.000 0.233 234 P C 0.464 177.747 177.300 -0.028 0.000 1.100 234 P CA 1.962 65.056 63.100 -0.011 0.000 1.009 234 P CB 0.132 31.816 31.700 -0.028 0.000 0.759 235 D N -3.902 116.486 120.400 -0.020 0.000 2.366 235 D HA -0.010 4.630 4.640 0.000 0.000 0.205 235 D C 0.774 176.992 176.300 -0.137 0.000 1.022 235 D CA -0.089 53.870 54.000 -0.067 0.000 0.868 235 D CB -0.795 39.979 40.800 -0.045 0.000 0.953 235 D HN 0.303 nan 8.370 nan 0.000 0.514 236 Y N 2.561 122.747 120.300 -0.189 0.000 2.993 236 Y HA -0.070 4.480 4.550 0.000 0.000 0.340 236 Y C -0.149 175.476 175.900 -0.459 0.000 1.273 236 Y CA 0.131 58.027 58.100 -0.339 0.000 1.545 236 Y CB 0.461 38.839 38.460 -0.137 0.000 1.275 236 Y HN -0.379 nan 8.280 nan 0.000 0.617 237 K N 8.179 127.547 120.400 -1.720 0.000 2.579 237 K HA 0.223 4.543 4.320 0.000 0.000 0.250 237 K C -2.132 173.794 176.600 -1.124 0.000 0.952 237 K CA -2.065 53.448 56.287 -1.291 0.000 0.857 237 K CB 1.627 33.670 32.500 -0.762 0.000 1.123 237 K HN 0.407 nan 8.250 nan 0.000 0.433 238 P HA -0.188 nan 4.420 nan 0.000 0.218 238 P C 0.768 178.078 177.300 0.016 0.000 1.152 238 P CA 1.357 64.344 63.100 -0.188 0.000 0.857 238 P CB 0.275 31.922 31.700 -0.088 0.000 0.787 239 S N -0.762 114.897 115.700 -0.068 0.000 2.641 239 S HA -0.039 4.431 4.470 0.000 0.000 0.239 239 S C 0.583 175.311 174.600 0.213 0.000 0.972 239 S CA 0.227 58.450 58.200 0.040 0.000 0.954 239 S CB -1.380 61.813 63.200 -0.011 0.000 0.767 239 S HN 0.364 nan 8.310 nan 0.000 0.539 240 F N 0.029 120.021 119.950 0.069 0.000 2.529 240 F HA 0.645 5.172 4.527 0.000 0.000 0.320 240 F C -2.922 173.017 175.800 0.232 0.000 1.118 240 F CA -2.680 55.435 58.000 0.192 0.000 0.915 240 F CB 0.728 39.914 39.000 0.310 0.000 1.161 240 F HN -0.118 nan 8.300 nan 0.000 0.445 241 P HA -0.255 nan 4.420 nan 0.000 0.295 241 P C -1.249 176.000 177.300 -0.085 0.000 1.874 241 P CA 0.354 63.410 63.100 -0.073 0.000 1.621 241 P CB 0.287 31.991 31.700 0.006 0.000 0.388 242 K N 0.183 120.472 120.400 -0.185 0.000 3.207 242 K HA 0.134 4.454 4.320 0.000 0.000 0.166 242 K C -0.517 175.994 176.600 -0.147 0.000 1.079 242 K CA -0.221 55.978 56.287 -0.146 0.000 0.818 242 K CB 0.427 32.842 32.500 -0.142 0.000 0.967 242 K HN 0.463 nan 8.250 nan 0.000 0.594 243 W N 0.935 122.149 121.300 -0.143 0.000 2.170 243 W HA 0.231 4.891 4.660 0.000 0.000 0.336 243 W C 0.439 176.921 176.519 -0.062 0.000 1.283 243 W CA -0.385 56.910 57.345 -0.083 0.000 1.224 243 W CB 0.924 30.371 29.460 -0.022 0.000 1.132 243 W HN 0.272 nan 8.180 nan 0.000 0.571 244 A N 4.578 127.518 122.820 0.200 0.000 2.269 244 A HA 0.263 4.583 4.320 0.000 0.000 0.302 244 A C 0.382 178.058 177.584 0.152 0.000 1.266 244 A CA -0.621 51.488 52.037 0.119 0.000 0.894 244 A CB 0.159 19.201 19.000 0.069 0.000 1.147 244 A HN 0.646 nan 8.150 nan 0.000 0.537 245 R N 3.581 124.157 120.500 0.127 0.000 2.543 245 R HA -0.011 4.329 4.340 0.000 0.000 0.348 245 R C -0.380 176.004 176.300 0.141 0.000 0.981 245 R CA -0.068 56.125 56.100 0.155 0.000 1.019 245 R CB 0.123 30.508 30.300 0.142 0.000 0.944 245 R HN 0.713 nan 8.270 nan 0.000 0.425 246 Q N 2.759 122.643 119.800 0.140 0.000 2.263 246 Q HA -0.090 4.250 4.340 0.000 0.000 0.289 246 Q C -0.195 175.884 176.000 0.133 0.000 1.061 246 Q CA 0.474 56.336 55.803 0.098 0.000 0.927 246 Q CB 0.483 29.249 28.738 0.047 0.000 1.154 246 Q HN 0.597 nan 8.270 nan 0.000 0.378 247 D N 1.302 121.765 120.400 0.105 0.000 2.525 247 D HA -0.143 4.497 4.640 0.000 0.000 0.235 247 D C 0.282 176.680 176.300 0.163 0.000 1.137 247 D CA 0.002 54.081 54.000 0.131 0.000 0.868 247 D CB 0.345 41.190 40.800 0.075 0.000 1.180 247 D HN 0.356 nan 8.370 nan 0.000 0.465 248 F N 2.462 122.399 119.950 -0.021 0.000 2.236 248 F HA -0.194 4.333 4.527 0.000 0.000 0.302 248 F C 2.728 178.491 175.800 -0.062 0.000 1.073 248 F CA 1.417 59.389 58.000 -0.046 0.000 1.336 248 F CB -0.736 38.228 39.000 -0.060 0.000 1.040 248 F HN 0.515 nan 8.300 nan 0.000 0.507 249 S N -0.530 115.212 115.700 0.070 0.000 2.387 249 S HA -0.282 4.188 4.470 0.000 0.000 0.230 249 S C 2.237 176.796 174.600 -0.068 0.000 1.035 249 S CA 1.718 59.915 58.200 -0.006 0.000 1.014 249 S CB -0.200 63.004 63.200 0.007 0.000 0.836 249 S HN 0.290 nan 8.310 nan 0.000 0.466 250 K N 0.536 120.893 120.400 -0.072 0.000 2.025 250 K HA 0.033 4.353 4.320 0.000 0.000 0.207 250 K C 1.869 178.370 176.600 -0.165 0.000 1.049 250 K CA 1.280 57.511 56.287 -0.094 0.000 0.933 250 K CB -0.618 31.843 32.500 -0.064 0.000 0.714 250 K HN 0.252 nan 8.250 nan 0.000 0.438 251 V N 0.107 119.862 119.914 -0.266 0.000 2.227 251 V HA -0.230 3.890 4.120 0.000 0.000 0.249 251 V C 0.972 176.852 176.094 -0.358 0.000 1.046 251 V CA 1.549 63.605 62.300 -0.408 0.000 1.015 251 V CB -0.490 30.829 31.823 -0.841 0.000 0.648 251 V HN 0.030 nan 8.190 nan 0.000 0.460 252 V N 2.071 121.760 119.914 -0.374 0.000 2.294 252 V HA 0.208 4.328 4.120 0.000 0.000 0.272 252 V C -1.290 174.672 176.094 -0.219 0.000 1.027 252 V CA -0.989 61.122 62.300 -0.315 0.000 0.823 252 V CB 0.849 32.436 31.823 -0.393 0.000 1.030 252 V HN 0.379 nan 8.190 nan 0.000 0.457 253 P HA -0.091 nan 4.420 nan 0.000 0.212 253 P C -1.224 176.015 177.300 -0.102 0.000 1.178 253 P CA 1.565 64.592 63.100 -0.122 0.000 0.915 253 P CB -0.725 30.911 31.700 -0.107 0.000 0.788 254 P HA 0.030 nan 4.420 nan 0.000 0.237 254 P C -0.014 177.243 177.300 -0.071 0.000 1.178 254 P CA 0.287 63.343 63.100 -0.073 0.000 0.766 254 P CB -0.123 31.539 31.700 -0.063 0.000 0.876 255 L N 2.319 123.471 121.223 -0.119 0.000 2.361 255 L HA 0.102 4.442 4.340 0.000 0.000 0.278 255 L C 0.789 177.613 176.870 -0.076 0.000 1.113 255 L CA -0.346 54.417 54.840 -0.128 0.000 0.849 255 L CB -0.328 41.581 42.059 -0.250 0.000 1.155 255 L HN 0.062 nan 8.230 nan 0.000 0.452 256 D N 3.135 123.519 120.400 -0.027 0.000 2.369 256 D HA -0.068 4.572 4.640 0.000 0.000 0.241 256 D C 0.587 176.876 176.300 -0.019 0.000 1.271 256 D CA -0.383 53.618 54.000 0.002 0.000 0.942 256 D CB 0.682 41.515 40.800 0.055 0.000 1.129 256 D HN 0.685 nan 8.370 nan 0.000 0.476 257 E N 0.178 120.382 120.200 0.007 0.000 2.070 257 E HA -0.263 4.087 4.350 0.000 0.000 0.197 257 E C 1.232 177.838 176.600 0.010 0.000 1.004 257 E CA 1.571 57.977 56.400 0.011 0.000 0.805 257 E CB -0.015 29.701 29.700 0.026 0.000 0.744 257 E HN 0.394 nan 8.360 nan 0.000 0.451 258 D N -0.297 120.134 120.400 0.052 0.000 2.133 258 D HA -0.178 4.462 4.640 0.000 0.000 0.192 258 D C 1.829 178.047 176.300 -0.136 0.000 1.001 258 D CA 1.508 55.578 54.000 0.116 0.000 0.844 258 D CB -0.621 40.344 40.800 0.274 0.000 0.944 258 D HN 0.405 nan 8.370 nan 0.000 0.447 259 G N 1.046 109.588 108.800 -0.430 0.000 2.480 259 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 259 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 259 G C 1.666 176.383 174.900 -0.305 0.000 1.200 259 G CA 0.558 45.205 45.100 -0.754 0.000 0.782 259 G HN 0.211 nan 8.290 nan 0.000 0.554 260 R N 0.189 120.598 120.500 -0.152 0.000 2.133 260 R HA -0.144 4.196 4.340 0.000 0.000 0.247 260 R C 2.880 179.173 176.300 -0.012 0.000 1.151 260 R CA 1.531 57.656 56.100 0.043 0.000 0.971 260 R CB -0.560 29.803 30.300 0.104 0.000 0.866 260 R HN 0.443 nan 8.270 nan 0.000 0.447 261 S N 0.911 116.573 115.700 -0.063 0.000 2.349 261 S HA -0.144 4.326 4.470 0.000 0.000 0.216 261 S C 1.936 176.475 174.600 -0.101 0.000 1.033 261 S CA 1.229 59.398 58.200 -0.051 0.000 1.021 261 S CB -0.347 62.924 63.200 0.119 0.000 0.968 261 S HN 0.251 nan 8.310 nan 0.000 0.426 262 L N 1.705 122.777 121.223 -0.251 0.000 2.051 262 L HA -0.100 4.240 4.340 0.000 0.000 0.214 262 L C 2.220 179.030 176.870 -0.099 0.000 1.076 262 L CA 2.078 56.693 54.840 -0.376 0.000 0.758 262 L CB -1.153 40.435 42.059 -0.786 0.000 0.890 262 L HN 0.524 nan 8.230 nan 0.000 0.433 263 L N -0.440 120.786 121.223 0.006 0.000 2.017 263 L HA -0.180 4.160 4.340 0.000 0.000 0.208 263 L C 2.762 179.649 176.870 0.028 0.000 1.073 263 L CA 2.282 57.206 54.840 0.140 0.000 0.745 263 L CB -1.127 41.042 42.059 0.183 0.000 0.894 263 L HN 0.620 nan 8.230 nan 0.000 0.432 264 S N -1.759 113.771 115.700 -0.283 0.000 2.474 264 S HA -0.183 4.287 4.470 0.000 0.000 0.235 264 S C 1.822 176.243 174.600 -0.298 0.000 0.997 264 S CA 1.045 58.831 58.200 -0.690 0.000 0.949 264 S CB -0.441 61.867 63.200 -1.487 0.000 0.766 264 S HN 0.705 nan 8.310 nan 0.000 0.517 265 Q N 0.055 119.769 119.800 -0.142 0.000 2.137 265 Q HA 0.206 4.546 4.340 0.000 0.000 0.198 265 Q C 2.165 178.205 176.000 0.067 0.000 0.960 265 Q CA 1.174 56.979 55.803 0.003 0.000 0.847 265 Q CB -0.190 28.581 28.738 0.055 0.000 0.915 265 Q HN 0.598 nan 8.270 nan 0.000 0.448 266 M N 0.082 119.707 119.600 0.040 0.000 2.476 266 M HA -0.045 4.435 4.480 0.000 0.000 0.262 266 M C 0.913 177.245 176.300 0.052 0.000 1.079 266 M CA 0.975 56.315 55.300 0.066 0.000 1.104 266 M CB 0.327 32.962 32.600 0.058 0.000 1.409 266 M HN 0.148 nan 8.290 nan 0.000 0.467 267 L N -1.287 119.934 121.223 -0.004 0.000 2.928 267 L HA 0.190 4.530 4.340 0.000 0.000 0.246 267 L C 0.203 177.192 176.870 0.197 0.000 1.239 267 L CA -0.372 54.425 54.840 -0.072 0.000 1.035 267 L CB -0.605 41.322 42.059 -0.219 0.000 1.360 267 L HN 0.172 nan 8.230 nan 0.000 0.529 268 H N -1.275 117.877 119.070 0.137 0.000 2.928 268 H HA -0.057 4.499 4.556 0.000 0.000 0.338 268 H C 0.759 176.159 175.328 0.120 0.000 1.047 268 H CA 0.248 56.364 56.048 0.114 0.000 1.435 268 H CB 0.785 30.574 29.762 0.044 0.000 1.428 268 H HN 0.074 nan 8.280 nan 0.000 0.590 269 Y N 1.349 121.866 120.300 0.362 0.000 2.165 269 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 269 Y C 1.371 176.969 175.900 -0.504 0.000 1.155 269 Y CA 1.597 59.773 58.100 0.128 0.000 1.164 269 Y CB 0.117 38.765 38.460 0.314 0.000 0.978 269 Y HN 0.655 nan 8.280 nan 0.000 0.513 270 D N -0.138 120.093 120.400 -0.281 0.000 2.317 270 D HA 0.051 4.691 4.640 0.000 0.000 0.252 270 D C -2.038 173.956 176.300 -0.510 0.000 1.174 270 D CA -1.858 51.672 54.000 -0.784 0.000 0.866 270 D CB 1.509 41.972 40.800 -0.561 0.000 1.127 270 D HN 0.032 nan 8.370 nan 0.000 0.467 271 P HA -0.046 nan 4.420 nan 0.000 0.225 271 P C 0.836 178.025 177.300 -0.184 0.000 1.148 271 P CA 0.683 63.637 63.100 -0.244 0.000 0.779 271 P CB 0.393 31.986 31.700 -0.178 0.000 0.780 272 N N -0.899 117.665 118.700 -0.227 0.000 2.333 272 N HA -0.035 4.705 4.740 0.000 0.000 0.178 272 N C 1.330 176.722 175.510 -0.197 0.000 1.018 272 N CA 0.924 53.874 53.050 -0.167 0.000 0.882 272 N CB -0.027 38.376 38.487 -0.139 0.000 0.984 272 N HN 0.059 nan 8.380 nan 0.000 0.434 273 K N 1.190 121.384 120.400 -0.343 0.000 2.186 273 K HA 0.064 4.384 4.320 0.000 0.000 0.202 273 K C 0.773 177.220 176.600 -0.255 0.000 1.052 273 K CA 0.076 56.078 56.287 -0.476 0.000 0.965 273 K CB -0.316 31.418 32.500 -1.277 0.000 0.746 273 K HN 0.097 nan 8.250 nan 0.000 0.457 274 R N 1.602 122.017 120.500 -0.142 0.000 2.504 274 R HA -0.001 4.339 4.340 0.000 0.000 0.291 274 R C 0.079 176.406 176.300 0.044 0.000 0.974 274 R CA 0.047 56.182 56.100 0.058 0.000 1.077 274 R CB -0.082 30.262 30.300 0.073 0.000 0.926 274 R HN 0.161 nan 8.270 nan 0.000 0.407 275 I N 3.993 124.618 120.570 0.091 0.000 2.683 275 I HA -0.075 4.095 4.170 0.000 0.000 0.286 275 I C 0.357 176.519 176.117 0.074 0.000 1.175 275 I CA 0.391 61.742 61.300 0.086 0.000 1.429 275 I CB 0.692 38.763 38.000 0.117 0.000 1.371 275 I HN 0.796 nan 8.210 nan 0.000 0.569 276 S N 6.018 121.755 115.700 0.061 0.000 2.585 276 S HA 0.270 4.740 4.470 0.000 0.000 0.273 276 S C 1.101 175.754 174.600 0.087 0.000 1.339 276 S CA -0.090 58.144 58.200 0.057 0.000 1.028 276 S CB 1.709 64.937 63.200 0.047 0.000 0.906 276 S HN 0.819 nan 8.310 nan 0.000 0.528 277 A N 2.655 125.538 122.820 0.104 0.000 1.933 277 A HA -0.077 4.243 4.320 0.000 0.000 0.218 277 A C 2.157 179.779 177.584 0.063 0.000 1.175 277 A CA 1.711 53.807 52.037 0.098 0.000 0.628 277 A CB -0.868 18.212 19.000 0.133 0.000 0.814 277 A HN 0.997 nan 8.150 nan 0.000 0.444 278 K N -0.194 120.248 120.400 0.070 0.000 2.097 278 K HA -0.045 4.275 4.320 0.000 0.000 0.206 278 K C 1.864 178.502 176.600 0.064 0.000 1.049 278 K CA 1.286 57.602 56.287 0.048 0.000 0.933 278 K CB -0.297 32.239 32.500 0.060 0.000 0.717 278 K HN 0.341 nan 8.250 nan 0.000 0.442 279 A N 0.251 123.121 122.820 0.083 0.000 2.169 279 A HA 0.165 4.485 4.320 0.000 0.000 0.212 279 A C 2.019 179.697 177.584 0.158 0.000 1.153 279 A CA 1.027 53.126 52.037 0.104 0.000 0.756 279 A CB -0.268 18.787 19.000 0.092 0.000 0.813 279 A HN 0.441 nan 8.150 nan 0.000 0.471 280 A N -0.563 122.355 122.820 0.164 0.000 2.123 280 A HA 0.266 4.586 4.320 0.000 0.000 0.214 280 A C 1.817 179.600 177.584 0.332 0.000 1.152 280 A CA 0.549 52.740 52.037 0.257 0.000 0.728 280 A CB -0.367 18.758 19.000 0.208 0.000 0.814 280 A HN 0.413 nan 8.150 nan 0.000 0.464 281 L N -0.908 120.405 121.223 0.150 0.000 2.376 281 L HA -0.025 4.315 4.340 0.000 0.000 0.219 281 L C 2.004 179.018 176.870 0.240 0.000 1.133 281 L CA 0.929 55.798 54.840 0.049 0.000 0.816 281 L CB -0.051 41.952 42.059 -0.093 0.000 0.933 281 L HN 0.365 nan 8.230 nan 0.000 0.449 282 A N -1.940 121.032 122.820 0.253 0.000 3.012 282 A HA 0.109 4.429 4.320 0.000 0.000 0.295 282 A C -0.064 177.687 177.584 0.277 0.000 1.338 282 A CA -0.282 51.895 52.037 0.233 0.000 0.981 282 A CB -0.688 18.397 19.000 0.141 0.000 1.091 282 A HN 0.202 nan 8.150 nan 0.000 0.602 283 H N 1.440 120.724 119.070 0.357 0.000 2.488 283 H HA 0.247 4.803 4.556 0.000 0.000 0.322 283 H C -1.795 173.680 175.328 0.245 0.000 1.078 283 H CA -1.679 54.542 56.048 0.288 0.000 1.260 283 H CB 1.973 31.922 29.762 0.311 0.000 1.425 283 H HN 0.135 nan 8.280 nan 0.000 0.471 284 P HA -0.250 nan 4.420 nan 0.000 0.218 284 P C 1.479 178.910 177.300 0.217 0.000 1.147 284 P CA 0.956 64.124 63.100 0.113 0.000 0.827 284 P CB -0.165 31.536 31.700 0.002 0.000 0.778 285 F N 0.138 120.225 119.950 0.228 0.000 2.287 285 F HA -0.130 4.397 4.527 0.000 0.000 0.301 285 F C 1.430 177.055 175.800 -0.291 0.000 1.069 285 F CA 1.023 58.968 58.000 -0.090 0.000 1.372 285 F CB -0.792 38.008 39.000 -0.334 0.000 1.056 285 F HN -0.238 nan 8.300 nan 0.000 0.523 286 F N 0.486 120.390 119.950 -0.076 0.000 2.695 286 F HA 0.093 4.620 4.527 0.000 0.000 0.303 286 F C 2.181 177.814 175.800 -0.278 0.000 1.091 286 F CA 0.168 57.986 58.000 -0.305 0.000 1.300 286 F CB -0.815 38.082 39.000 -0.172 0.000 1.071 286 F HN 0.091 nan 8.300 nan 0.000 0.578 287 Q N 0.586 120.389 119.800 0.004 0.000 2.508 287 Q HA -0.184 4.156 4.340 0.000 0.000 0.214 287 Q C 0.162 176.116 176.000 -0.077 0.000 0.979 287 Q CA 1.844 57.631 55.803 -0.027 0.000 0.911 287 Q CB -0.703 28.039 28.738 0.005 0.000 0.969 287 Q HN 0.541 nan 8.270 nan 0.000 0.504 288 D N -0.526 119.804 120.400 -0.118 0.000 2.473 288 D HA 0.070 4.710 4.640 0.000 0.000 0.230 288 D C 0.635 176.843 176.300 -0.153 0.000 1.097 288 D CA -0.342 53.589 54.000 -0.115 0.000 0.861 288 D CB 0.019 40.767 40.800 -0.086 0.000 1.114 288 D HN 0.032 nan 8.370 nan 0.000 0.500 289 V N 0.990 120.772 119.914 -0.220 0.000 2.931 289 V HA -0.030 4.090 4.120 0.000 0.000 0.290 289 V C 0.196 176.175 176.094 -0.192 0.000 1.315 289 V CA 1.270 63.428 62.300 -0.236 0.000 1.393 289 V CB 0.825 32.440 31.823 -0.347 0.000 0.887 289 V HN 0.502 nan 8.190 nan 0.000 0.520 290 T N 5.312 119.789 114.554 -0.128 0.000 2.541 290 T HA 0.444 4.794 4.350 0.000 0.000 0.222 290 T C -0.233 174.440 174.700 -0.044 0.000 0.819 290 T CA -0.356 61.696 62.100 -0.081 0.000 1.203 290 T CB 0.633 69.467 68.868 -0.057 0.000 1.640 290 T HN 0.747 nan 8.240 nan 0.000 0.507 291 K N 2.349 122.736 120.400 -0.022 0.000 3.200 291 K HA 0.272 4.592 4.320 0.000 0.000 0.179 291 K C -2.854 173.745 176.600 -0.002 0.000 1.153 291 K CA -1.194 55.097 56.287 0.007 0.000 0.836 291 K CB 0.789 33.306 32.500 0.028 0.000 1.051 291 K HN 0.278 nan 8.250 nan 0.000 0.594 292 P HA 0.111 nan 4.420 nan 0.000 0.277 292 P C -0.059 177.233 177.300 -0.015 0.000 1.240 292 P CA -0.494 62.591 63.100 -0.024 0.000 0.798 292 P CB 1.443 33.119 31.700 -0.040 0.000 0.979 293 V N 4.333 124.247 119.914 -0.001 0.000 2.881 293 V HA 0.213 4.333 4.120 0.000 0.000 0.303 293 V C -1.290 174.816 176.094 0.020 0.000 1.070 293 V CA -1.012 61.296 62.300 0.014 0.000 1.074 293 V CB 0.554 32.384 31.823 0.011 0.000 1.012 293 V HN 0.723 nan 8.190 nan 0.000 0.482 294 P HA 0.273 nan 4.420 nan 0.000 0.287 294 P C 0.396 177.817 177.300 0.201 0.000 1.296 294 P CA -0.462 62.706 63.100 0.113 0.000 0.811 294 P CB 0.837 32.518 31.700 -0.031 0.000 1.211 295 H N -1.097 118.157 119.070 0.305 0.000 2.496 295 H HA -0.084 4.472 4.556 0.000 0.000 0.296 295 H C 0.924 176.364 175.328 0.187 0.000 1.107 295 H CA 0.773 56.969 56.048 0.246 0.000 1.263 295 H CB -0.566 29.363 29.762 0.278 0.000 1.369 295 H HN 0.155 nan 8.280 nan 0.000 0.541 296 L N 0.000 121.399 121.223 0.294 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.940 54.840 0.166 0.000 0.813 296 L CB 0.000 42.112 42.059 0.088 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502