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 3m70_1_A DATA FIRST_RESID 2 DATA SEQUENCE KNELICYKQX PVWTKDNLPQ XFQEKHNTKV GTWGKLTVLK GKLKFYELTE DATA SEQUENCE NGDVIAEHIF TPESHIPFVE PQAWHRVEAL SDDLECTLGF YCKKEDYFSK DATA SEQUENCE KYNTTAIHGD VVDAAKIISP CKVLDLGCGQ GRNSLYLSLL GYDVTSWDHN DATA SEQUENCE ENSIAFLNET KEKENLNIST ALYDINAANI QENYDFIVST VVFXFLNRER DATA SEQUENCE VPSIIKNXKE HTNVGGYNLI VAAXSTDDVP CPLPFSFTFA ENELKEYYKD DATA SEQUENCE WEFLEYNENX GELHKTDENG NRIKXKFATX LARKK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.582 176.600 -0.030 0.000 0.988 2 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 2 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 3 N N 1.697 120.377 118.700 -0.034 0.000 2.273 3 N HA 0.092 4.824 4.740 -0.013 0.000 0.231 3 N C 0.240 175.724 175.510 -0.043 0.000 1.134 3 N CA 0.309 53.343 53.050 -0.025 0.000 0.856 3 N CB 1.237 39.712 38.487 -0.019 0.000 1.068 3 N HN 0.335 nan 8.380 nan 0.000 0.510 4 E N 0.115 120.264 120.200 -0.085 0.000 2.158 4 E HA 0.126 4.468 4.350 -0.013 0.000 0.191 4 E C 0.041 176.563 176.600 -0.130 0.000 0.982 4 E CA 0.511 56.847 56.400 -0.108 0.000 0.823 4 E CB 0.406 30.013 29.700 -0.155 0.000 0.766 4 E HN 0.243 nan 8.360 nan 0.000 0.468 5 L N 1.466 122.585 121.223 -0.173 0.000 2.325 5 L HA 0.437 4.769 4.340 -0.013 0.000 0.279 5 L C -0.141 176.795 176.870 0.110 0.000 1.054 5 L CA -0.531 54.233 54.840 -0.127 0.000 0.804 5 L CB 1.524 43.351 42.059 -0.387 0.000 1.200 5 L HN 0.104 nan 8.230 nan 0.000 0.436 6 I N 1.692 122.356 120.570 0.156 0.000 2.689 6 I HA 0.329 4.491 4.170 -0.013 0.000 0.299 6 I C -0.633 175.472 176.117 -0.020 0.000 1.059 6 I CA -0.533 60.824 61.300 0.094 0.000 1.055 6 I CB 2.150 40.135 38.000 -0.026 0.000 1.243 6 I HN 0.684 nan 8.210 nan 0.000 0.425 7 C N 6.989 126.070 119.300 -0.365 0.000 2.499 7 C HA 0.291 4.744 4.460 -0.013 0.000 0.386 7 C C 0.829 175.762 174.990 -0.095 0.000 1.293 7 C CA -0.220 58.344 59.018 -0.756 0.000 1.884 7 C CB -0.703 26.525 27.740 -0.853 0.000 2.509 7 C HN 0.841 nan 8.230 nan 0.000 0.566 8 Y N 2.847 123.085 120.300 -0.104 0.000 2.442 8 Y HA 0.473 5.016 4.550 -0.012 0.000 0.250 8 Y C 0.480 176.301 175.900 -0.132 0.000 1.113 8 Y CA -0.299 57.733 58.100 -0.113 0.000 1.273 8 Y CB -0.130 38.190 38.460 -0.234 0.000 1.138 8 Y HN 0.601 nan 8.280 nan 0.000 0.522 9 K N 1.034 121.216 120.400 -0.364 0.000 2.571 9 K HA 0.297 4.609 4.320 -0.013 0.000 0.252 9 K C -1.709 174.820 176.600 -0.118 0.000 0.956 9 K CA -0.575 55.602 56.287 -0.182 0.000 0.822 9 K CB 1.919 34.321 32.500 -0.163 0.000 1.286 9 K HN 0.188 nan 8.250 nan 0.000 0.439 13 V N 0.530 120.379 119.914 -0.110 0.000 2.617 13 V HA 0.039 4.152 4.120 -0.013 0.000 0.304 13 V C -0.008 176.136 176.094 0.083 0.000 1.040 13 V CA 0.471 62.729 62.300 -0.069 0.000 1.149 13 V CB -0.375 31.444 31.823 -0.006 0.000 0.914 13 V HN 0.308 nan 8.190 nan 0.000 0.487 14 W N 3.717 124.999 121.300 -0.030 0.000 2.469 14 W HA 0.595 5.249 4.660 -0.010 0.000 0.320 14 W C 0.525 177.043 176.519 -0.003 0.000 1.086 14 W CA -0.955 56.378 57.345 -0.020 0.000 1.211 14 W CB 1.398 30.831 29.460 -0.045 0.000 1.298 14 W HN 0.720 nan 8.180 nan 0.000 0.525 15 T N -1.458 113.229 114.554 0.222 0.000 2.919 15 T HA 0.315 4.657 4.350 -0.013 0.000 0.282 15 T C 1.135 175.889 174.700 0.090 0.000 1.020 15 T CA -0.743 61.433 62.100 0.126 0.000 0.994 15 T CB 2.120 71.040 68.868 0.087 0.000 1.180 15 T HN 0.436 nan 8.240 nan 0.000 0.566 16 K N -0.012 120.429 120.400 0.068 0.000 2.063 16 K HA -0.167 4.146 4.320 -0.013 0.000 0.208 16 K C 1.183 177.797 176.600 0.023 0.000 1.048 16 K CA 1.952 58.268 56.287 0.049 0.000 0.928 16 K CB -0.342 32.185 32.500 0.045 0.000 0.713 16 K HN 0.545 nan 8.250 nan 0.000 0.442 17 D N 0.237 120.650 120.400 0.022 0.000 2.277 17 D HA -0.089 4.543 4.640 -0.013 0.000 0.208 17 D C 0.981 177.274 176.300 -0.012 0.000 0.962 17 D CA 0.935 54.938 54.000 0.006 0.000 0.865 17 D CB -0.030 40.778 40.800 0.014 0.000 0.939 17 D HN 0.513 nan 8.370 nan 0.000 0.510 18 N N -0.001 118.692 118.700 -0.011 0.000 2.184 18 N HA -0.009 4.723 4.740 -0.013 0.000 0.206 18 N C 0.222 175.622 175.510 -0.184 0.000 1.151 18 N CA -0.370 52.654 53.050 -0.044 0.000 0.878 18 N CB -0.271 38.230 38.487 0.022 0.000 1.014 18 N HN -0.048 nan 8.380 nan 0.000 0.512 19 L N 2.282 123.372 121.223 -0.222 0.000 2.615 19 L HA 0.270 4.602 4.340 -0.013 0.000 0.271 19 L C -2.392 174.197 176.870 -0.468 0.000 1.183 19 L CA -1.294 53.234 54.840 -0.519 0.000 0.933 19 L CB -0.193 41.732 42.059 -0.223 0.000 1.199 19 L HN 0.076 nan 8.230 nan 0.000 0.487 20 P HA 0.106 nan 4.420 nan 0.000 0.272 20 P C -0.818 176.397 177.300 -0.141 0.000 1.223 20 P CA -0.398 62.558 63.100 -0.239 0.000 0.784 20 P CB 0.511 32.155 31.700 -0.093 0.000 0.923 24 Q N 0.865 120.670 119.800 0.008 0.000 2.360 24 Q HA 0.162 4.495 4.340 -0.013 0.000 0.202 24 Q C -0.119 175.877 176.000 -0.008 0.000 0.915 24 Q CA 0.534 56.354 55.803 0.029 0.000 0.943 24 Q CB 0.624 29.361 28.738 -0.002 0.000 1.064 24 Q HN 0.394 nan 8.270 nan 0.000 0.511 25 E N 0.898 121.085 120.200 -0.022 0.000 2.263 25 E HA 0.233 4.575 4.350 -0.013 0.000 0.264 25 E C -0.892 175.762 176.600 0.089 0.000 0.923 25 E CA -0.825 55.565 56.400 -0.015 0.000 0.802 25 E CB 1.508 31.174 29.700 -0.056 0.000 1.228 25 E HN -0.110 nan 8.360 nan 0.000 0.417 26 K N 3.174 123.602 120.400 0.047 0.000 2.473 26 K HA -0.075 4.237 4.320 -0.013 0.000 0.277 26 K C -0.806 175.951 176.600 0.262 0.000 1.052 26 K CA 0.651 56.998 56.287 0.099 0.000 1.114 26 K CB 0.001 32.504 32.500 0.005 0.000 0.869 26 K HN 0.603 nan 8.250 nan 0.000 0.481 27 H N 0.739 119.888 119.070 0.133 0.000 2.967 27 H HA 0.351 4.899 4.556 -0.013 0.000 0.318 27 H C -1.603 173.686 175.328 -0.066 0.000 1.375 27 H CA -1.092 55.029 56.048 0.120 0.000 1.132 27 H CB 0.967 30.673 29.762 -0.093 0.000 1.848 27 H HN 0.693 nan 8.280 nan 0.000 0.524 28 N N -0.449 118.081 118.700 -0.284 0.000 2.647 28 N HA 0.302 5.034 4.740 -0.013 0.000 0.266 28 N C -0.810 174.658 175.510 -0.071 0.000 1.373 28 N CA -0.130 52.694 53.050 -0.377 0.000 0.807 28 N CB 1.479 39.425 38.487 -0.903 0.000 1.513 28 N HN 0.846 nan 8.380 nan 0.000 0.505 29 T N -2.578 111.988 114.554 0.020 0.000 2.902 29 T HA 0.460 4.802 4.350 -0.013 0.000 0.280 29 T C 0.230 174.897 174.700 -0.055 0.000 0.992 29 T CA -0.718 61.434 62.100 0.086 0.000 1.015 29 T CB 0.866 69.858 68.868 0.207 0.000 1.044 29 T HN 0.452 nan 8.240 nan 0.000 0.520 30 K N 0.576 120.963 120.400 -0.022 0.000 2.276 30 K HA 0.324 4.636 4.320 -0.013 0.000 0.259 30 K C -0.075 176.461 176.600 -0.107 0.000 1.001 30 K CA -0.690 55.558 56.287 -0.065 0.000 0.927 30 K CB 0.508 32.987 32.500 -0.035 0.000 0.969 30 K HN 0.390 nan 8.250 nan 0.000 0.490 31 V N 1.973 121.816 119.914 -0.117 0.000 2.681 31 V HA -0.092 4.020 4.120 -0.013 0.000 0.306 31 V C 1.422 177.444 176.094 -0.119 0.000 1.077 31 V CA 1.980 64.198 62.300 -0.138 0.000 1.224 31 V CB 0.031 31.802 31.823 -0.087 0.000 0.879 31 V HN 1.137 nan 8.190 nan 0.000 0.494 32 G N 3.821 112.499 108.800 -0.203 0.000 2.179 32 G HA2 -0.229 3.723 3.960 -0.013 0.000 0.260 32 G HA3 -0.229 3.723 3.960 -0.013 0.000 0.260 32 G C 0.272 175.236 174.900 0.108 0.000 0.977 32 G CA 0.199 45.270 45.100 -0.048 0.000 0.641 32 G HN 0.816 nan 8.290 nan 0.000 0.533 33 T N 1.010 115.560 114.554 -0.007 0.000 2.786 33 T HA 0.530 4.872 4.350 -0.013 0.000 0.283 33 T C -0.317 174.497 174.700 0.190 0.000 0.992 33 T CA -0.413 61.868 62.100 0.302 0.000 0.954 33 T CB 1.067 70.140 68.868 0.341 0.000 0.934 33 T HN 0.286 nan 8.240 nan 0.000 0.440 34 W N 1.680 123.129 121.300 0.249 0.000 2.570 34 W HA 0.601 5.254 4.660 -0.011 0.000 0.337 34 W C 0.509 177.205 176.519 0.294 0.000 1.067 34 W CA -1.127 56.322 57.345 0.173 0.000 1.229 34 W CB 2.032 31.445 29.460 -0.078 0.000 1.355 34 W HN 0.778 nan 8.180 nan 0.000 0.555 35 G N 2.159 111.221 108.800 0.437 0.000 2.416 35 G HA2 0.423 4.375 3.960 -0.013 0.000 0.324 35 G HA3 0.423 4.375 3.960 -0.013 0.000 0.324 35 G C -1.410 173.592 174.900 0.171 0.000 1.194 35 G CA -0.715 44.527 45.100 0.236 0.000 0.922 35 G HN 0.325 nan 8.290 nan 0.000 0.467 36 K N 3.307 123.716 120.400 0.016 0.000 2.339 36 K HA 0.474 4.786 4.320 -0.013 0.000 0.264 36 K C -0.717 175.736 176.600 -0.245 0.000 0.986 36 K CA -0.608 55.533 56.287 -0.243 0.000 0.866 36 K CB 0.910 33.174 32.500 -0.393 0.000 1.103 36 K HN 0.349 nan 8.250 nan 0.000 0.441 37 L N 3.392 124.452 121.223 -0.272 0.000 2.307 37 L HA 0.395 4.727 4.340 -0.013 0.000 0.282 37 L C -0.450 176.257 176.870 -0.271 0.000 1.051 37 L CA -0.424 54.281 54.840 -0.224 0.000 0.804 37 L CB 2.044 44.028 42.059 -0.125 0.000 1.197 37 L HN 0.680 nan 8.230 nan 0.000 0.431 38 T N 2.404 116.831 114.554 -0.212 0.000 2.841 38 T HA 0.387 4.730 4.350 -0.013 0.000 0.285 38 T C -0.448 174.182 174.700 -0.118 0.000 0.991 38 T CA -0.427 61.561 62.100 -0.187 0.000 0.966 38 T CB 1.900 70.668 68.868 -0.167 0.000 0.962 38 T HN 0.119 nan 8.240 nan 0.000 0.438 39 V N 5.239 125.099 119.914 -0.090 0.000 2.383 39 V HA 0.287 4.399 4.120 -0.013 0.000 0.275 39 V C 0.958 177.037 176.094 -0.025 0.000 1.036 39 V CA -0.300 61.986 62.300 -0.024 0.000 0.889 39 V CB 0.960 32.799 31.823 0.027 0.000 0.985 39 V HN 0.852 nan 8.190 nan 0.000 0.459 40 L N 3.211 124.425 121.223 -0.015 0.000 2.253 40 L HA 0.335 4.668 4.340 -0.013 0.000 0.205 40 L C 0.971 177.842 176.870 0.002 0.000 1.078 40 L CA 0.739 55.570 54.840 -0.016 0.000 0.805 40 L CB 0.140 42.186 42.059 -0.021 0.000 0.963 40 L HN 0.553 nan 8.230 nan 0.000 0.459 41 K N -0.682 119.728 120.400 0.017 0.000 2.546 41 K HA 0.477 4.790 4.320 -0.013 0.000 0.264 41 K C -0.287 176.335 176.600 0.037 0.000 0.937 41 K CA 0.131 56.432 56.287 0.024 0.000 0.833 41 K CB 2.086 34.599 32.500 0.022 0.000 1.378 41 K HN 0.065 nan 8.250 nan 0.000 0.432 42 G N 2.444 111.266 108.800 0.037 0.000 2.553 42 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.242 42 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.242 42 G C -1.322 173.612 174.900 0.057 0.000 1.277 42 G CA -0.287 44.840 45.100 0.044 0.000 0.910 42 G HN 0.548 nan 8.290 nan 0.000 0.576 43 K N -0.753 119.686 120.400 0.065 0.000 2.422 43 K HA 0.678 4.990 4.320 -0.013 0.000 0.251 43 K C -1.190 175.469 176.600 0.098 0.000 0.933 43 K CA -0.801 55.532 56.287 0.077 0.000 0.798 43 K CB 2.662 35.193 32.500 0.051 0.000 1.238 43 K HN 0.601 nan 8.250 nan 0.000 0.428 44 L N 1.863 123.168 121.223 0.136 0.000 2.365 44 L HA 0.473 4.806 4.340 -0.013 0.000 0.273 44 L C -1.106 175.854 176.870 0.149 0.000 1.000 44 L CA -0.379 54.566 54.840 0.176 0.000 0.819 44 L CB 1.626 43.838 42.059 0.254 0.000 1.284 44 L HN 0.538 nan 8.230 nan 0.000 0.418 45 K N 4.000 124.473 120.400 0.121 0.000 2.159 45 K HA 0.472 4.784 4.320 -0.013 0.000 0.266 45 K C -1.795 174.873 176.600 0.112 0.000 0.975 45 K CA -0.427 55.866 56.287 0.010 0.000 0.865 45 K CB 1.029 33.481 32.500 -0.080 0.000 1.087 45 K HN 0.589 nan 8.250 nan 0.000 0.446 46 F N 4.585 124.459 119.950 -0.126 0.000 2.518 46 F HA 0.390 4.909 4.527 -0.012 0.000 0.323 46 F C -1.617 174.146 175.800 -0.062 0.000 1.129 46 F CA -0.711 57.346 58.000 0.096 0.000 0.920 46 F CB 1.002 40.198 39.000 0.325 0.000 1.160 46 F HN 0.500 nan 8.300 nan 0.000 0.440 47 Y N 4.153 124.524 120.300 0.119 0.000 2.334 47 Y HA 0.325 4.868 4.550 -0.012 0.000 0.336 47 Y C -0.116 175.902 175.900 0.196 0.000 0.960 47 Y CA -0.834 57.349 58.100 0.139 0.000 1.164 47 Y CB 1.184 39.667 38.460 0.038 0.000 1.155 47 Y HN 0.484 nan 8.280 nan 0.000 0.478 48 E N 4.582 125.057 120.200 0.459 0.000 2.289 48 E HA 0.475 4.817 4.350 -0.013 0.000 0.278 48 E C -0.946 175.826 176.600 0.287 0.000 1.032 48 E CA -0.297 56.362 56.400 0.431 0.000 0.854 48 E CB 1.131 31.073 29.700 0.403 0.000 1.046 48 E HN 0.529 nan 8.360 nan 0.000 0.409 49 L N 1.432 122.820 121.223 0.275 0.000 2.333 49 L HA 0.426 4.758 4.340 -0.013 0.000 0.263 49 L C 0.514 177.497 176.870 0.190 0.000 1.014 49 L CA -1.025 53.930 54.840 0.191 0.000 0.820 49 L CB 2.050 44.200 42.059 0.152 0.000 1.352 49 L HN 0.579 nan 8.230 nan 0.000 0.421 50 T N -3.716 110.885 114.554 0.077 0.000 2.824 50 T HA 0.121 4.463 4.350 -0.013 0.000 0.277 50 T C 0.832 175.397 174.700 -0.225 0.000 0.975 50 T CA -0.407 61.706 62.100 0.021 0.000 0.966 50 T CB 1.269 70.127 68.868 -0.016 0.000 1.054 50 T HN 0.780 nan 8.240 nan 0.000 0.533 51 E N 0.708 120.671 120.200 -0.395 0.000 2.209 51 E HA -0.216 4.126 4.350 -0.013 0.000 0.196 51 E C 1.336 177.516 176.600 -0.700 0.000 0.993 51 E CA 1.446 57.256 56.400 -0.983 0.000 0.819 51 E CB -0.162 29.232 29.700 -0.510 0.000 0.745 51 E HN 0.763 nan 8.360 nan 0.000 0.477 52 N N -0.895 117.586 118.700 -0.364 0.000 2.322 52 N HA 0.051 4.783 4.740 -0.013 0.000 0.194 52 N C 0.972 176.354 175.510 -0.215 0.000 1.126 52 N CA 0.843 53.735 53.050 -0.262 0.000 0.845 52 N CB 0.639 39.030 38.487 -0.161 0.000 0.976 52 N HN 0.184 nan 8.380 nan 0.000 0.475 53 G N -0.344 108.322 108.800 -0.223 0.000 2.157 53 G HA2 -0.236 3.716 3.960 -0.013 0.000 0.248 53 G HA3 -0.236 3.716 3.960 -0.013 0.000 0.248 53 G C -0.832 174.017 174.900 -0.084 0.000 0.979 53 G CA 0.072 45.085 45.100 -0.145 0.000 0.650 53 G HN 0.452 nan 8.290 nan 0.000 0.529 54 D N 0.511 120.872 120.400 -0.065 0.000 2.389 54 D HA 0.374 5.006 4.640 -0.013 0.000 0.247 54 D C 0.807 177.117 176.300 0.015 0.000 1.128 54 D CA -0.045 53.939 54.000 -0.027 0.000 0.884 54 D CB 1.902 42.689 40.800 -0.021 0.000 1.194 54 D HN 0.102 nan 8.370 nan 0.000 0.441 55 V N 3.638 123.573 119.914 0.034 0.000 2.470 55 V HA 0.056 4.169 4.120 -0.013 0.000 0.276 55 V C 1.542 177.684 176.094 0.080 0.000 1.040 55 V CA 0.015 62.370 62.300 0.091 0.000 1.008 55 V CB 1.046 32.947 31.823 0.130 0.000 0.990 55 V HN 0.518 nan 8.190 nan 0.000 0.477 56 I N 3.319 123.949 120.570 0.099 0.000 3.081 56 I HA 0.387 4.549 4.170 -0.013 0.000 0.274 56 I C 0.897 177.048 176.117 0.057 0.000 1.178 56 I CA 0.729 62.078 61.300 0.082 0.000 1.460 56 I CB 0.574 38.642 38.000 0.114 0.000 1.137 56 I HN 0.729 nan 8.210 nan 0.000 0.443 57 A N 0.573 123.420 122.820 0.045 0.000 2.594 57 A HA 0.611 4.924 4.320 -0.013 0.000 0.296 57 A C -1.315 176.154 177.584 -0.192 0.000 1.061 57 A CA -0.595 51.392 52.037 -0.084 0.000 0.689 57 A CB 1.095 20.039 19.000 -0.093 0.000 1.280 57 A HN 0.084 nan 8.150 nan 0.000 0.406 58 E N 0.402 120.381 120.200 -0.368 0.000 2.238 58 E HA 0.615 4.958 4.350 -0.013 0.000 0.267 58 E C -1.548 174.638 176.600 -0.690 0.000 0.887 58 E CA -0.668 55.456 56.400 -0.460 0.000 0.769 58 E CB 2.025 31.520 29.700 -0.343 0.000 1.187 58 E HN 0.731 nan 8.360 nan 0.000 0.416 59 H N 0.655 119.558 119.070 -0.278 0.000 2.717 59 H HA 0.481 5.029 4.556 -0.012 0.000 0.366 59 H C -0.736 174.225 175.328 -0.612 0.000 1.132 59 H CA -0.686 55.040 56.048 -0.536 0.000 1.180 59 H CB 1.675 30.895 29.762 -0.903 0.000 1.678 59 H HN 0.261 nan 8.280 nan 0.000 0.537 60 I N 3.314 123.605 120.570 -0.465 0.000 2.362 60 I HA 0.258 4.420 4.170 -0.013 0.000 0.289 60 I C -0.999 174.907 176.117 -0.352 0.000 0.994 60 I CA -0.427 60.677 61.300 -0.327 0.000 1.158 60 I CB 0.629 38.540 38.000 -0.149 0.000 1.315 60 I HN 0.314 nan 8.210 nan 0.000 0.451 61 F N 3.528 123.497 119.950 0.031 0.000 2.522 61 F HA 0.663 5.183 4.527 -0.012 0.000 0.324 61 F C 0.673 176.475 175.800 0.004 0.000 1.077 61 F CA -0.693 57.306 58.000 -0.002 0.000 0.944 61 F CB 2.166 41.150 39.000 -0.026 0.000 1.175 61 F HN 0.408 nan 8.300 nan 0.000 0.468 62 T N -1.590 113.087 114.554 0.204 0.000 2.831 62 T HA 0.480 4.822 4.350 -0.013 0.000 0.287 62 T C -2.547 172.189 174.700 0.060 0.000 1.070 62 T CA -2.158 60.004 62.100 0.103 0.000 1.010 62 T CB 2.026 70.936 68.868 0.070 0.000 1.264 62 T HN 0.174 nan 8.240 nan 0.000 0.532 63 P HA 0.125 nan 4.420 nan 0.000 0.230 63 P C 0.684 177.981 177.300 -0.004 0.000 1.158 63 P CA 0.672 63.773 63.100 0.002 0.000 0.769 63 P CB 0.010 31.711 31.700 0.001 0.000 0.807 64 E N -1.092 119.116 120.200 0.013 0.000 2.478 64 E HA 0.055 4.398 4.350 -0.013 0.000 0.194 64 E C 0.411 177.021 176.600 0.017 0.000 1.045 64 E CA 0.251 56.657 56.400 0.010 0.000 0.868 64 E CB -0.347 29.363 29.700 0.016 0.000 0.885 64 E HN 0.152 nan 8.360 nan 0.000 0.505 65 S N 0.264 115.979 115.700 0.025 0.000 2.592 65 S HA 0.157 4.619 4.470 -0.013 0.000 0.271 65 S C -0.179 174.385 174.600 -0.060 0.000 1.326 65 S CA -0.494 57.721 58.200 0.024 0.000 1.024 65 S CB 0.468 63.726 63.200 0.097 0.000 0.921 65 S HN 0.342 nan 8.310 nan 0.000 0.527 66 H N 1.436 120.404 119.070 -0.170 0.000 2.623 66 H HA 0.487 5.036 4.556 -0.012 0.000 0.299 66 H C -0.858 174.235 175.328 -0.390 0.000 1.052 66 H CA -0.604 55.293 56.048 -0.251 0.000 1.231 66 H CB -0.130 29.520 29.762 -0.186 0.000 1.389 66 H HN 0.473 nan 8.280 nan 0.000 0.469 67 I N 7.536 127.524 120.570 -0.969 0.000 2.352 67 I HA 0.233 4.395 4.170 -0.013 0.000 0.290 67 I C -1.923 173.544 176.117 -1.083 0.000 1.036 67 I CA -2.065 58.542 61.300 -1.154 0.000 1.336 67 I CB 1.071 38.371 38.000 -1.166 0.000 1.407 67 I HN 0.558 nan 8.210 nan 0.000 0.497 68 P HA 0.033 nan 4.420 nan 0.000 0.268 68 P C -0.404 176.652 177.300 -0.406 0.000 1.208 68 P CA -0.140 62.628 63.100 -0.553 0.000 0.777 68 P CB 0.309 31.845 31.700 -0.273 0.000 0.875 69 F N 0.234 120.045 119.950 -0.232 0.000 2.635 69 F HA -0.058 4.462 4.527 -0.012 0.000 0.379 69 F C 0.909 176.682 175.800 -0.045 0.000 1.094 69 F CA 0.155 58.088 58.000 -0.112 0.000 1.300 69 F CB 0.009 39.025 39.000 0.027 0.000 1.035 69 F HN -0.009 nan 8.300 nan 0.000 0.581 70 V N 4.723 124.737 119.914 0.167 0.000 2.470 70 V HA 0.018 4.130 4.120 -0.013 0.000 0.276 70 V C 0.388 176.546 176.094 0.107 0.000 1.040 70 V CA -0.626 61.721 62.300 0.079 0.000 1.008 70 V CB 0.305 32.129 31.823 0.002 0.000 0.990 70 V HN 0.535 nan 8.190 nan 0.000 0.477 71 E N 6.024 126.233 120.200 0.016 0.000 2.383 71 E HA 0.228 4.571 4.350 -0.013 0.000 0.264 71 E C -2.342 174.061 176.600 -0.329 0.000 1.050 71 E CA -2.015 54.273 56.400 -0.186 0.000 0.896 71 E CB 0.413 30.064 29.700 -0.082 0.000 0.982 71 E HN 0.419 nan 8.360 nan 0.000 0.424 72 P HA -0.085 nan 4.420 nan 0.000 0.264 72 P C 0.022 177.133 177.300 -0.316 0.000 1.183 72 P CA 0.705 63.511 63.100 -0.490 0.000 0.763 72 P CB 0.433 31.712 31.700 -0.702 0.000 0.807 73 Q N -1.216 118.415 119.800 -0.281 0.000 2.324 73 Q HA -0.228 4.104 4.340 -0.013 0.000 0.200 73 Q C 0.190 175.939 176.000 -0.419 0.000 0.645 73 Q CA 1.579 57.166 55.803 -0.359 0.000 1.377 73 Q CB -2.449 26.133 28.738 -0.261 0.000 1.486 73 Q HN 0.688 nan 8.270 nan 0.000 0.796 74 A N 0.449 123.128 122.820 -0.236 0.000 2.404 74 A HA 0.306 4.618 4.320 -0.013 0.000 0.273 74 A C -0.271 177.308 177.584 -0.009 0.000 1.144 74 A CA -0.220 51.767 52.037 -0.083 0.000 0.806 74 A CB -0.135 18.880 19.000 0.024 0.000 1.080 74 A HN 0.235 nan 8.150 nan 0.000 0.509 75 W N 3.600 124.977 121.300 0.128 0.000 2.303 75 W HA 0.465 5.118 4.660 -0.012 0.000 0.318 75 W C 0.949 177.547 176.519 0.132 0.000 1.362 75 W CA 0.798 58.184 57.345 0.070 0.000 1.234 75 W CB 0.531 30.006 29.460 0.026 0.000 1.248 75 W HN 0.840 nan 8.180 nan 0.000 0.546 76 H N 0.760 119.859 119.070 0.050 0.000 2.902 76 H HA 0.698 5.247 4.556 -0.012 0.000 0.297 76 H C -1.089 174.158 175.328 -0.136 0.000 1.406 76 H CA -1.545 54.454 56.048 -0.081 0.000 1.134 76 H CB 1.367 30.988 29.762 -0.235 0.000 1.833 76 H HN 0.611 nan 8.280 nan 0.000 0.527 77 R N 0.270 120.690 120.500 -0.133 0.000 2.692 77 R HA 0.639 4.971 4.340 -0.013 0.000 0.269 77 R C -1.500 174.844 176.300 0.073 0.000 1.030 77 R CA -0.773 55.322 56.100 -0.007 0.000 0.882 77 R CB 2.108 32.428 30.300 0.032 0.000 1.250 77 R HN 0.587 nan 8.270 nan 0.000 0.465 78 V N -1.923 118.099 119.914 0.180 0.000 3.074 78 V HA 0.852 4.964 4.120 -0.013 0.000 0.314 78 V C -0.871 175.361 176.094 0.229 0.000 1.117 78 V CA -0.658 61.775 62.300 0.223 0.000 1.014 78 V CB 1.869 33.852 31.823 0.266 0.000 1.057 78 V HN 1.121 nan 8.190 nan 0.000 0.438 79 E N 1.784 122.125 120.200 0.234 0.000 2.416 79 E HA 0.725 5.067 4.350 -0.013 0.000 0.280 79 E C -0.873 175.821 176.600 0.157 0.000 1.055 79 E CA -0.954 55.551 56.400 0.174 0.000 0.825 79 E CB 1.787 31.591 29.700 0.173 0.000 1.312 79 E HN 1.418 nan 8.360 nan 0.000 0.452 80 A N 1.156 124.047 122.820 0.118 0.000 2.388 80 A HA 0.371 4.683 4.320 -0.013 0.000 0.257 80 A C 0.303 177.942 177.584 0.091 0.000 1.095 80 A CA -0.436 51.664 52.037 0.105 0.000 0.791 80 A CB 0.540 19.590 19.000 0.084 0.000 1.029 80 A HN 0.621 nan 8.150 nan 0.000 0.489 81 L N 2.429 123.700 121.223 0.080 0.000 2.388 81 L HA 0.183 4.516 4.340 -0.013 0.000 0.209 81 L C 1.294 178.194 176.870 0.049 0.000 1.061 81 L CA 1.709 56.585 54.840 0.060 0.000 0.834 81 L CB -0.154 41.932 42.059 0.044 0.000 1.029 81 L HN 0.761 nan 8.230 nan 0.000 0.473 82 S N -1.684 114.047 115.700 0.051 0.000 2.565 82 S HA 0.278 4.740 4.470 -0.013 0.000 0.290 82 S C 0.427 175.053 174.600 0.044 0.000 1.150 82 S CA -0.608 57.617 58.200 0.043 0.000 1.058 82 S CB 1.136 64.361 63.200 0.040 0.000 1.032 82 S HN 0.177 nan 8.310 nan 0.000 0.510 83 D N 1.223 121.645 120.400 0.036 0.000 2.264 83 D HA -0.075 4.558 4.640 -0.013 0.000 0.208 83 D C 0.949 177.271 176.300 0.037 0.000 0.966 83 D CA 1.247 55.268 54.000 0.035 0.000 0.864 83 D CB -0.228 40.588 40.800 0.028 0.000 0.933 83 D HN 0.863 nan 8.370 nan 0.000 0.499 84 D N 0.344 120.766 120.400 0.037 0.000 2.336 84 D HA -0.037 4.595 4.640 -0.013 0.000 0.228 84 D C 0.768 177.095 176.300 0.045 0.000 1.120 84 D CA -0.480 53.542 54.000 0.037 0.000 0.839 84 D CB -0.648 40.170 40.800 0.030 0.000 0.932 84 D HN 0.075 nan 8.370 nan 0.000 0.509 85 L N 1.089 122.346 121.223 0.055 0.000 2.540 85 L HA 0.157 4.489 4.340 -0.013 0.000 0.276 85 L C -0.370 176.544 176.870 0.074 0.000 1.212 85 L CA 0.703 55.585 54.840 0.069 0.000 0.893 85 L CB 0.227 42.337 42.059 0.086 0.000 1.138 85 L HN -0.011 nan 8.230 nan 0.000 0.491 86 E N 5.230 125.471 120.200 0.067 0.000 2.263 86 E HA 0.524 4.867 4.350 -0.013 0.000 0.268 86 E C -1.223 175.408 176.600 0.053 0.000 0.884 86 E CA -0.746 55.693 56.400 0.065 0.000 0.766 86 E CB 1.431 31.155 29.700 0.039 0.000 1.196 86 E HN 0.860 nan 8.360 nan 0.000 0.416 87 C N 0.271 119.608 119.300 0.063 0.000 3.241 87 C HA 0.898 5.350 4.460 -0.013 0.000 0.312 87 C C -0.245 174.676 174.990 -0.115 0.000 1.350 87 C CA -0.637 58.385 59.018 0.006 0.000 1.415 87 C CB 1.169 28.952 27.740 0.072 0.000 1.770 87 C HN 0.819 nan 8.230 nan 0.000 0.466 88 T N -0.433 113.987 114.554 -0.223 0.000 2.906 88 T HA 0.739 5.081 4.350 -0.013 0.000 0.295 88 T C -1.278 173.124 174.700 -0.496 0.000 1.061 88 T CA -0.511 61.328 62.100 -0.434 0.000 1.000 88 T CB 1.626 70.304 68.868 -0.317 0.000 1.103 88 T HN 1.522 nan 8.240 nan 0.000 0.486 89 L N 1.595 122.359 121.223 -0.765 0.000 2.381 89 L HA 0.842 5.174 4.340 -0.013 0.000 0.274 89 L C -0.063 176.440 176.870 -0.611 0.000 0.988 89 L CA -0.127 54.296 54.840 -0.696 0.000 0.824 89 L CB 1.481 42.964 42.059 -0.959 0.000 1.263 89 L HN 1.126 nan 8.230 nan 0.000 0.410 90 G N 3.434 111.998 108.800 -0.394 0.000 2.420 90 G HA2 0.593 4.545 3.960 -0.013 0.000 0.331 90 G HA3 0.593 4.545 3.960 -0.013 0.000 0.331 90 G C -1.487 173.267 174.900 -0.244 0.000 1.168 90 G CA -0.410 44.537 45.100 -0.256 0.000 0.936 90 G HN 0.380 nan 8.290 nan 0.000 0.479 91 F N 0.428 120.287 119.950 -0.152 0.000 2.420 91 F HA 0.564 5.084 4.527 -0.012 0.000 0.342 91 F C -0.230 175.397 175.800 -0.288 0.000 1.113 91 F CA -0.453 57.438 58.000 -0.182 0.000 1.059 91 F CB 1.769 40.414 39.000 -0.591 0.000 1.128 91 F HN 0.321 nan 8.300 nan 0.000 0.475 92 Y N 1.264 121.721 120.300 0.261 0.000 2.536 92 Y HA 0.650 5.192 4.550 -0.014 0.000 0.347 92 Y C 0.055 176.277 175.900 0.537 0.000 1.000 92 Y CA -0.877 57.422 58.100 0.331 0.000 1.051 92 Y CB 2.168 40.733 38.460 0.175 0.000 1.259 92 Y HN 0.846 nan 8.280 nan 0.000 0.468 93 C N -0.965 118.662 119.300 0.546 0.000 3.332 93 C HA 0.620 5.073 4.460 -0.013 0.000 0.329 93 C C -1.297 173.819 174.990 0.210 0.000 1.434 93 C CA -1.677 57.609 59.018 0.447 0.000 1.314 93 C CB 1.333 29.284 27.740 0.352 0.000 1.664 93 C HN 0.849 nan 8.230 nan 0.000 0.457 94 K N 0.706 121.209 120.400 0.171 0.000 2.202 94 K HA 0.234 4.546 4.320 -0.013 0.000 0.264 94 K C 0.871 177.556 176.600 0.142 0.000 1.010 94 K CA -0.257 56.082 56.287 0.087 0.000 0.940 94 K CB 0.815 33.368 32.500 0.089 0.000 0.983 94 K HN 0.614 nan 8.250 nan 0.000 0.475 95 K N 1.584 122.068 120.400 0.139 0.000 2.209 95 K HA -0.173 4.139 4.320 -0.013 0.000 0.204 95 K C 1.206 178.025 176.600 0.364 0.000 1.048 95 K CA 1.460 57.870 56.287 0.206 0.000 0.940 95 K CB 0.075 32.671 32.500 0.160 0.000 0.729 95 K HN 0.458 nan 8.250 nan 0.000 0.451 96 E N 0.795 121.146 120.200 0.251 0.000 2.338 96 E HA -0.134 4.209 4.350 -0.013 0.000 0.197 96 E C 0.745 177.334 176.600 -0.018 0.000 1.007 96 E CA 0.925 57.286 56.400 -0.066 0.000 0.849 96 E CB 0.079 29.701 29.700 -0.130 0.000 0.774 96 E HN 0.233 nan 8.360 nan 0.000 0.506 97 D N -1.261 119.187 120.400 0.079 0.000 2.398 97 D HA -0.008 4.624 4.640 -0.013 0.000 0.210 97 D C 0.976 177.290 176.300 0.024 0.000 1.094 97 D CA -0.043 53.981 54.000 0.039 0.000 0.839 97 D CB 0.024 40.842 40.800 0.031 0.000 0.963 97 D HN 0.195 nan 8.370 nan 0.000 0.506 98 Y N 0.618 120.881 120.300 -0.061 0.000 2.145 98 Y HA -0.220 4.323 4.550 -0.013 0.000 0.286 98 Y C 1.664 177.402 175.900 -0.271 0.000 1.145 98 Y CA 1.647 59.619 58.100 -0.214 0.000 1.148 98 Y CB -0.292 38.001 38.460 -0.279 0.000 0.981 98 Y HN -0.195 nan 8.280 nan 0.000 0.507 99 F N -0.416 119.670 119.950 0.226 0.000 2.186 99 F HA -0.171 4.349 4.527 -0.012 0.000 0.299 99 F C 2.605 178.452 175.800 0.079 0.000 1.090 99 F CA 1.555 59.674 58.000 0.199 0.000 1.307 99 F CB -0.873 38.290 39.000 0.272 0.000 1.019 99 F HN -0.050 nan 8.300 nan 0.000 0.489 100 S N -0.155 115.612 115.700 0.112 0.000 2.355 100 S HA -0.134 4.328 4.470 -0.013 0.000 0.222 100 S C 2.086 176.607 174.600 -0.131 0.000 1.031 100 S CA 0.919 59.117 58.200 -0.002 0.000 0.993 100 S CB -0.155 63.019 63.200 -0.044 0.000 0.859 100 S HN 0.216 nan 8.310 nan 0.000 0.453 101 K N 1.307 121.529 120.400 -0.296 0.000 2.057 101 K HA -0.009 4.303 4.320 -0.013 0.000 0.206 101 K C 2.151 178.427 176.600 -0.541 0.000 1.050 101 K CA 1.072 57.014 56.287 -0.576 0.000 0.935 101 K CB -0.228 31.591 32.500 -1.135 0.000 0.715 101 K HN 0.277 nan 8.250 nan 0.000 0.439 102 K N -0.651 119.428 120.400 -0.535 0.000 2.166 102 K HA -0.045 4.267 4.320 -0.013 0.000 0.201 102 K C 1.113 177.384 176.600 -0.547 0.000 1.052 102 K CA 0.881 56.837 56.287 -0.552 0.000 0.969 102 K CB 0.242 32.197 32.500 -0.909 0.000 0.761 102 K HN 0.036 nan 8.250 nan 0.000 0.459 103 Y N -0.453 119.825 120.300 -0.036 0.000 2.500 103 Y HA 0.222 4.764 4.550 -0.013 0.000 0.246 103 Y C 0.142 176.096 175.900 0.090 0.000 1.146 103 Y CA -0.404 57.768 58.100 0.120 0.000 1.230 103 Y CB 0.620 39.274 38.460 0.322 0.000 1.214 103 Y HN 0.107 nan 8.280 nan 0.000 0.526 104 N N 0.980 119.742 118.700 0.103 0.000 2.747 104 N HA -0.168 4.564 4.740 -0.013 0.000 0.249 104 N C -0.311 175.204 175.510 0.009 0.000 1.107 104 N CA 1.036 54.100 53.050 0.023 0.000 0.707 104 N CB -1.162 37.324 38.487 -0.003 0.000 1.054 104 N HN 0.407 nan 8.380 nan 0.000 0.555 105 T N -3.474 111.131 114.554 0.084 0.000 2.856 105 T HA 0.243 4.585 4.350 -0.013 0.000 0.306 105 T C 0.727 175.384 174.700 -0.072 0.000 1.062 105 T CA 0.010 62.109 62.100 -0.001 0.000 1.083 105 T CB 0.662 69.598 68.868 0.114 0.000 0.984 105 T HN 0.187 nan 8.240 nan 0.000 0.542 106 T N 2.381 116.846 114.554 -0.148 0.000 2.934 106 T HA 0.393 4.735 4.350 -0.013 0.000 0.306 106 T C 0.898 175.473 174.700 -0.208 0.000 1.042 106 T CA 0.030 61.970 62.100 -0.266 0.000 1.145 106 T CB -0.053 68.619 68.868 -0.326 0.000 0.982 106 T HN 0.979 nan 8.240 nan 0.000 0.544 107 A N 3.881 126.555 122.820 -0.243 0.000 2.561 107 A HA 0.252 4.564 4.320 -0.013 0.000 0.234 107 A C 0.521 178.018 177.584 -0.146 0.000 1.055 107 A CA -0.310 51.642 52.037 -0.141 0.000 0.756 107 A CB -0.177 18.768 19.000 -0.091 0.000 0.986 107 A HN 0.930 nan 8.150 nan 0.000 0.505 108 I N 2.161 122.658 120.570 -0.121 0.000 2.720 108 I HA 0.105 4.268 4.170 -0.013 0.000 0.287 108 I C 0.446 176.475 176.117 -0.147 0.000 1.090 108 I CA -0.455 60.769 61.300 -0.126 0.000 1.384 108 I CB 0.407 38.302 38.000 -0.176 0.000 1.420 108 I HN 0.670 nan 8.210 nan 0.000 0.575 109 H N 5.387 124.424 119.070 -0.054 0.000 2.848 109 H HA 0.000 4.548 4.556 -0.013 0.000 0.341 109 H C 1.058 176.344 175.328 -0.069 0.000 1.060 109 H CA 0.716 56.729 56.048 -0.058 0.000 1.444 109 H CB 1.190 30.917 29.762 -0.057 0.000 1.446 109 H HN 0.907 nan 8.280 nan 0.000 0.583 110 G N 3.301 112.130 108.800 0.048 0.000 2.485 110 G HA2 -0.255 3.697 3.960 -0.013 0.000 0.221 110 G HA3 -0.255 3.697 3.960 -0.013 0.000 0.221 110 G C 1.141 176.064 174.900 0.039 0.000 1.115 110 G CA 0.555 45.667 45.100 0.020 0.000 0.751 110 G HN 0.658 nan 8.290 nan 0.000 0.567 111 D N 0.268 120.706 120.400 0.062 0.000 2.178 111 D HA -0.076 4.556 4.640 -0.013 0.000 0.202 111 D C 2.621 178.959 176.300 0.064 0.000 0.974 111 D CA 0.752 54.776 54.000 0.040 0.000 0.841 111 D CB 0.035 40.833 40.800 -0.004 0.000 0.953 111 D HN 0.286 nan 8.370 nan 0.000 0.478 112 V N 1.200 121.165 119.914 0.086 0.000 2.379 112 V HA -0.174 3.938 4.120 -0.013 0.000 0.245 112 V C 2.740 178.919 176.094 0.140 0.000 1.044 112 V CA 0.831 63.205 62.300 0.123 0.000 1.036 112 V CB -0.345 31.544 31.823 0.110 0.000 0.664 112 V HN 0.032 nan 8.190 nan 0.000 0.453 113 V N 0.437 120.394 119.914 0.071 0.000 2.287 113 V HA -0.272 3.841 4.120 -0.013 0.000 0.248 113 V C 2.306 178.461 176.094 0.102 0.000 1.053 113 V CA 2.279 64.643 62.300 0.106 0.000 1.027 113 V CB -0.761 31.058 31.823 -0.007 0.000 0.646 113 V HN 0.534 nan 8.190 nan 0.000 0.447 114 D N 0.434 120.869 120.400 0.058 0.000 2.144 114 D HA -0.116 4.516 4.640 -0.013 0.000 0.199 114 D C 2.220 178.526 176.300 0.010 0.000 0.984 114 D CA 1.641 55.663 54.000 0.036 0.000 0.834 114 D CB -0.385 40.431 40.800 0.027 0.000 0.955 114 D HN 0.449 nan 8.370 nan 0.000 0.465 115 A N 1.081 123.905 122.820 0.006 0.000 1.902 115 A HA -0.045 4.267 4.320 -0.013 0.000 0.217 115 A C 2.327 179.820 177.584 -0.153 0.000 1.181 115 A CA 2.181 54.163 52.037 -0.093 0.000 0.623 115 A CB -0.730 18.243 19.000 -0.045 0.000 0.818 115 A HN 0.234 nan 8.150 nan 0.000 0.443 116 A N -0.080 122.727 122.820 -0.021 0.000 1.933 116 A HA -0.173 4.139 4.320 -0.013 0.000 0.218 116 A C 2.058 179.668 177.584 0.043 0.000 1.175 116 A CA 1.832 53.887 52.037 0.031 0.000 0.628 116 A CB -0.453 18.602 19.000 0.091 0.000 0.814 116 A HN 0.565 nan 8.150 nan 0.000 0.444 117 K N -0.647 119.772 120.400 0.031 0.000 2.152 117 K HA -0.073 4.239 4.320 -0.013 0.000 0.206 117 K C 1.611 178.195 176.600 -0.027 0.000 1.048 117 K CA 1.587 57.884 56.287 0.017 0.000 0.933 117 K CB -0.264 32.249 32.500 0.022 0.000 0.721 117 K HN 0.564 nan 8.250 nan 0.000 0.447 118 I N 0.395 120.917 120.570 -0.080 0.000 2.731 118 I HA -0.013 4.149 4.170 -0.013 0.000 0.260 118 I C 0.654 176.646 176.117 -0.208 0.000 1.138 118 I CA 0.265 61.492 61.300 -0.120 0.000 1.461 118 I CB 0.395 38.308 38.000 -0.144 0.000 1.128 118 I HN -0.020 nan 8.210 nan 0.000 0.438 119 I N 1.234 121.613 120.570 -0.319 0.000 2.321 119 I HA 0.142 4.305 4.170 -0.013 0.000 0.291 119 I C 0.585 176.627 176.117 -0.127 0.000 0.998 119 I CA -0.432 60.626 61.300 -0.404 0.000 1.227 119 I CB 1.304 38.842 38.000 -0.771 0.000 1.368 119 I HN 0.093 nan 8.210 nan 0.000 0.466 120 S N 6.336 121.965 115.700 -0.118 0.000 2.655 120 S HA 0.464 4.927 4.470 -0.013 0.000 0.265 120 S C -2.528 171.851 174.600 -0.368 0.000 1.240 120 S CA -1.365 56.747 58.200 -0.147 0.000 0.986 120 S CB 0.302 63.427 63.200 -0.125 0.000 0.985 120 S HN 0.303 nan 8.310 nan 0.000 0.562 121 P HA 0.214 nan 4.420 nan 0.000 0.264 121 P C -0.206 176.727 177.300 -0.612 0.000 1.183 121 P CA -0.142 62.191 63.100 -1.278 0.000 0.763 121 P CB -0.123 31.118 31.700 -0.766 0.000 0.807 122 C N 0.876 119.904 119.300 -0.454 0.000 3.266 122 C HA 0.520 4.972 4.460 -0.013 0.000 0.369 122 C C -0.733 174.337 174.990 0.133 0.000 1.580 122 C CA -1.146 57.844 59.018 -0.046 0.000 1.165 122 C CB 0.978 28.753 27.740 0.059 0.000 1.835 122 C HN 0.473 nan 8.230 nan 0.000 0.433 123 K N 1.073 121.566 120.400 0.156 0.000 2.310 123 K HA 0.615 4.928 4.320 -0.013 0.000 0.290 123 K C -1.025 175.770 176.600 0.324 0.000 1.077 123 K CA -0.094 56.309 56.287 0.193 0.000 0.922 123 K CB 0.473 33.033 32.500 0.100 0.000 1.057 123 K HN 0.592 nan 8.250 nan 0.000 0.479 124 V N 5.598 125.687 119.914 0.290 0.000 2.555 124 V HA 0.364 4.476 4.120 -0.013 0.000 0.302 124 V C -0.773 175.286 176.094 -0.058 0.000 1.038 124 V CA -1.109 61.288 62.300 0.162 0.000 0.887 124 V CB 1.514 33.388 31.823 0.085 0.000 0.991 124 V HN 0.647 nan 8.190 nan 0.000 0.434 125 L N 3.505 124.506 121.223 -0.369 0.000 2.305 125 L HA 0.644 4.977 4.340 -0.013 0.000 0.284 125 L C -0.575 175.964 176.870 -0.552 0.000 1.013 125 L CA 0.027 54.422 54.840 -0.741 0.000 0.819 125 L CB 1.460 42.677 42.059 -1.404 0.000 1.227 125 L HN 0.661 nan 8.230 nan 0.000 0.417 126 D N 4.667 124.785 120.400 -0.470 0.000 2.456 126 D HA 0.182 4.814 4.640 -0.013 0.000 0.219 126 D C -0.920 175.227 176.300 -0.255 0.000 1.126 126 D CA -0.196 53.616 54.000 -0.314 0.000 0.890 126 D CB 0.625 41.293 40.800 -0.221 0.000 1.025 126 D HN 0.486 nan 8.370 nan 0.000 0.511 127 L N 3.956 125.068 121.223 -0.184 0.000 2.328 127 L HA 0.500 4.833 4.340 -0.013 0.000 0.280 127 L C 0.623 177.546 176.870 0.089 0.000 1.111 127 L CA 0.330 55.148 54.840 -0.036 0.000 0.909 127 L CB 0.284 42.336 42.059 -0.013 0.000 1.277 127 L HN 0.570 nan 8.230 nan 0.000 0.433 128 G N 3.196 112.079 108.800 0.138 0.000 2.956 128 G HA2 -0.230 3.722 3.960 -0.013 0.000 0.263 128 G HA3 -0.230 3.722 3.960 -0.013 0.000 0.263 128 G C 0.531 175.489 174.900 0.097 0.000 1.090 128 G CA -0.096 45.090 45.100 0.143 0.000 1.185 128 G HN 1.094 nan 8.290 nan 0.000 0.566 129 C N 0.476 119.819 119.300 0.073 0.000 2.673 129 C HA 0.646 5.099 4.460 -0.013 0.000 0.264 129 C C 2.494 177.504 174.990 0.033 0.000 1.304 129 C CA 0.549 59.585 59.018 0.029 0.000 1.727 129 C CB -0.957 26.784 27.740 0.001 0.000 1.932 129 C HN 2.533 nan 8.230 nan 0.000 0.563 130 G N 1.322 110.144 108.800 0.038 0.000 2.614 130 G HA2 -0.355 3.597 3.960 -0.013 0.000 0.303 130 G HA3 -0.355 3.597 3.960 -0.013 0.000 0.303 130 G C 0.627 175.529 174.900 0.003 0.000 1.270 130 G CA 0.936 46.041 45.100 0.008 0.000 0.988 130 G HN 0.554 nan 8.290 nan 0.000 0.551 131 Q N 1.380 121.172 119.800 -0.013 0.000 2.436 131 Q HA 0.287 4.619 4.340 -0.013 0.000 0.209 131 Q C 1.934 178.006 176.000 0.120 0.000 0.965 131 Q CA 1.248 57.071 55.803 0.033 0.000 0.910 131 Q CB 0.059 28.692 28.738 -0.175 0.000 0.980 131 Q HN 2.082 nan 8.270 nan 0.000 0.491 132 G N 1.492 110.313 108.800 0.034 0.000 2.141 132 G HA2 -0.254 3.698 3.960 -0.013 0.000 0.164 132 G HA3 -0.254 3.698 3.960 -0.013 0.000 0.164 132 G C 0.678 175.541 174.900 -0.061 0.000 1.009 132 G CA 0.196 45.288 45.100 -0.014 0.000 0.677 132 G HN 0.416 nan 8.290 nan 0.000 0.508 133 R N 0.030 120.515 120.500 -0.025 0.000 2.091 133 R HA -0.115 4.217 4.340 -0.013 0.000 0.238 133 R C 1.862 178.156 176.300 -0.010 0.000 1.136 133 R CA 1.705 57.793 56.100 -0.021 0.000 0.959 133 R CB -0.531 29.770 30.300 0.002 0.000 0.856 133 R HN 0.330 nan 8.270 nan 0.000 0.437 134 N N 0.701 119.400 118.700 -0.002 0.000 2.171 134 N HA -0.058 4.674 4.740 -0.013 0.000 0.184 134 N C 1.809 177.310 175.510 -0.015 0.000 1.021 134 N CA 1.603 54.666 53.050 0.021 0.000 0.854 134 N CB -0.237 38.239 38.487 -0.019 0.000 0.994 134 N HN 0.247 nan 8.380 nan 0.000 0.426 135 S N 1.149 116.801 115.700 -0.081 0.000 2.368 135 S HA 0.078 4.540 4.470 -0.013 0.000 0.224 135 S C 2.148 176.658 174.600 -0.149 0.000 1.029 135 S CA 0.505 58.636 58.200 -0.114 0.000 0.988 135 S CB -0.167 62.964 63.200 -0.115 0.000 0.838 135 S HN 0.201 nan 8.310 nan 0.000 0.462 136 L N -0.080 120.979 121.223 -0.274 0.000 1.994 136 L HA -0.157 4.175 4.340 -0.013 0.000 0.208 136 L C 2.366 179.063 176.870 -0.289 0.000 1.071 136 L CA 1.754 56.241 54.840 -0.589 0.000 0.745 136 L CB -0.702 40.516 42.059 -1.401 0.000 0.892 136 L HN 0.320 nan 8.230 nan 0.000 0.431 137 Y N 0.802 121.004 120.300 -0.164 0.000 2.081 137 Y HA -0.285 4.257 4.550 -0.013 0.000 0.280 137 Y C 2.338 178.277 175.900 0.064 0.000 1.163 137 Y CA 1.689 59.871 58.100 0.138 0.000 1.135 137 Y CB -0.398 38.131 38.460 0.114 0.000 0.970 137 Y HN -0.008 nan 8.280 nan 0.000 0.498 138 L N -1.072 120.063 121.223 -0.148 0.000 2.141 138 L HA -0.193 4.139 4.340 -0.013 0.000 0.209 138 L C 2.798 179.642 176.870 -0.043 0.000 1.094 138 L CA 1.488 56.133 54.840 -0.326 0.000 0.763 138 L CB -0.781 41.035 42.059 -0.404 0.000 0.908 138 L HN 0.222 nan 8.230 nan 0.000 0.437 139 S N 0.250 115.944 115.700 -0.010 0.000 2.368 139 S HA -0.174 4.288 4.470 -0.013 0.000 0.224 139 S C 1.954 176.591 174.600 0.061 0.000 1.029 139 S CA 1.081 59.310 58.200 0.047 0.000 0.988 139 S CB -0.215 62.990 63.200 0.008 0.000 0.838 139 S HN 0.292 nan 8.310 nan 0.000 0.462 140 L N 1.146 122.416 121.223 0.080 0.000 2.081 140 L HA 0.007 4.340 4.340 -0.013 0.000 0.212 140 L C 1.556 178.423 176.870 -0.005 0.000 1.080 140 L CA 1.662 56.550 54.840 0.080 0.000 0.754 140 L CB -0.544 41.633 42.059 0.197 0.000 0.893 140 L HN 0.321 nan 8.230 nan 0.000 0.433 141 L N 0.046 121.247 121.223 -0.037 0.000 2.627 141 L HA 0.297 4.629 4.340 -0.013 0.000 0.233 141 L C 1.630 178.545 176.870 0.076 0.000 1.144 141 L CA 0.936 55.772 54.840 -0.007 0.000 0.892 141 L CB -0.661 41.352 42.059 -0.077 0.000 1.039 141 L HN 0.478 nan 8.230 nan 0.000 0.442 142 G N -2.602 106.241 108.800 0.070 0.000 2.175 142 G HA2 -0.325 3.628 3.960 -0.013 0.000 0.244 142 G HA3 -0.325 3.628 3.960 -0.013 0.000 0.244 142 G C 0.260 175.140 174.900 -0.032 0.000 0.982 142 G CA -0.303 44.796 45.100 -0.002 0.000 0.641 142 G HN 0.276 nan 8.290 nan 0.000 0.527 143 Y N 1.366 121.646 120.300 -0.034 0.000 2.357 143 Y HA 0.392 4.935 4.550 -0.013 0.000 0.340 143 Y C 0.577 176.478 175.900 0.002 0.000 1.260 143 Y CA 0.066 58.165 58.100 -0.002 0.000 1.425 143 Y CB 0.603 39.073 38.460 0.017 0.000 1.326 143 Y HN 0.058 nan 8.280 nan 0.000 0.580 144 D N 2.170 122.660 120.400 0.151 0.000 2.443 144 D HA 0.275 4.907 4.640 -0.013 0.000 0.221 144 D C -0.984 175.383 176.300 0.113 0.000 1.097 144 D CA -0.074 53.985 54.000 0.098 0.000 0.865 144 D CB 1.253 42.088 40.800 0.058 0.000 1.034 144 D HN 0.107 nan 8.370 nan 0.000 0.511 145 V N 2.123 122.080 119.914 0.072 0.000 2.483 145 V HA 0.421 4.533 4.120 -0.013 0.000 0.295 145 V C 0.566 176.649 176.094 -0.019 0.000 1.035 145 V CA -0.366 61.946 62.300 0.019 0.000 0.896 145 V CB 2.015 33.830 31.823 -0.014 0.000 0.986 145 V HN 0.408 nan 8.190 nan 0.000 0.447 146 T N 3.107 117.601 114.554 -0.099 0.000 2.829 146 T HA 0.545 4.887 4.350 -0.013 0.000 0.280 146 T C -0.399 174.076 174.700 -0.374 0.000 0.999 146 T CA -0.442 61.544 62.100 -0.189 0.000 0.983 146 T CB 1.442 70.182 68.868 -0.214 0.000 0.968 146 T HN 0.641 nan 8.240 nan 0.000 0.446 147 S N 2.599 118.141 115.700 -0.263 0.000 2.707 147 S HA 0.533 4.995 4.470 -0.013 0.000 0.303 147 S C -1.441 173.201 174.600 0.071 0.000 1.132 147 S CA -0.912 57.186 58.200 -0.171 0.000 1.046 147 S CB 0.714 63.877 63.200 -0.061 0.000 1.004 147 S HN 0.524 nan 8.310 nan 0.000 0.483 148 W N 1.658 122.946 121.300 -0.021 0.000 2.702 148 W HA 0.676 5.329 4.660 -0.013 0.000 0.331 148 W C -0.131 176.432 176.519 0.073 0.000 1.049 148 W CA -1.060 56.307 57.345 0.036 0.000 1.230 148 W CB 1.283 30.774 29.460 0.051 0.000 1.408 148 W HN 0.613 nan 8.180 nan 0.000 0.492 149 D N -1.131 119.444 120.400 0.292 0.000 2.599 149 D HA 0.173 4.805 4.640 -0.013 0.000 0.252 149 D C 0.693 177.054 176.300 0.101 0.000 1.232 149 D CA -0.405 53.689 54.000 0.157 0.000 0.819 149 D CB 1.285 42.109 40.800 0.040 0.000 1.401 149 D HN 0.477 nan 8.370 nan 0.000 0.429 150 H N 0.188 119.268 119.070 0.017 0.000 2.551 150 H HA 0.237 4.785 4.556 -0.013 0.000 0.266 150 H C 0.152 175.463 175.328 -0.028 0.000 0.964 150 H CA -0.095 55.936 56.048 -0.030 0.000 1.180 150 H CB 0.153 29.868 29.762 -0.079 0.000 1.408 150 H HN 0.021 nan 8.280 nan 0.000 0.563 151 N N 1.592 119.865 118.700 -0.712 0.000 2.414 151 N HA -0.032 4.700 4.740 -0.013 0.000 0.256 151 N C 0.654 176.040 175.510 -0.206 0.000 1.029 151 N CA 0.055 52.771 53.050 -0.556 0.000 0.948 151 N CB 1.122 39.253 38.487 -0.594 0.000 1.102 151 N HN 0.513 nan 8.380 nan 0.000 0.496 152 E N 3.263 123.391 120.200 -0.120 0.000 2.085 152 E HA -0.208 4.135 4.350 -0.013 0.000 0.194 152 E C 0.608 177.189 176.600 -0.032 0.000 0.994 152 E CA 1.431 57.800 56.400 -0.051 0.000 0.801 152 E CB 0.242 29.924 29.700 -0.030 0.000 0.743 152 E HN 0.695 nan 8.360 nan 0.000 0.453 153 N N -0.454 118.222 118.700 -0.040 0.000 2.270 153 N HA -0.068 4.665 4.740 -0.013 0.000 0.181 153 N C 1.893 177.415 175.510 0.020 0.000 1.016 153 N CA 0.946 53.993 53.050 -0.006 0.000 0.870 153 N CB 0.094 38.570 38.487 -0.018 0.000 0.979 153 N HN -0.049 nan 8.380 nan 0.000 0.431 154 S N 0.922 116.608 115.700 -0.025 0.000 2.356 154 S HA -0.045 4.417 4.470 -0.013 0.000 0.223 154 S C 1.829 176.469 174.600 0.067 0.000 1.032 154 S CA 0.729 58.934 58.200 0.008 0.000 1.005 154 S CB -0.137 63.027 63.200 -0.060 0.000 0.867 154 S HN 0.234 nan 8.310 nan 0.000 0.449 155 I N 2.079 122.663 120.570 0.022 0.000 2.315 155 I HA -0.113 4.049 4.170 -0.013 0.000 0.248 155 I C 2.693 178.830 176.117 0.034 0.000 1.117 155 I CA 1.034 62.354 61.300 0.033 0.000 1.404 155 I CB -1.765 36.250 38.000 0.025 0.000 1.071 155 I HN 0.225 nan 8.210 nan 0.000 0.419 156 A N 0.555 123.398 122.820 0.038 0.000 1.933 156 A HA -0.270 4.042 4.320 -0.013 0.000 0.218 156 A C 2.311 179.918 177.584 0.038 0.000 1.175 156 A CA 1.528 53.584 52.037 0.032 0.000 0.628 156 A CB -1.064 17.958 19.000 0.037 0.000 0.814 156 A HN 0.410 nan 8.150 nan 0.000 0.444 157 F N 0.108 120.033 119.950 -0.042 0.000 2.146 157 F HA -0.112 4.408 4.527 -0.013 0.000 0.298 157 F C 1.805 177.555 175.800 -0.082 0.000 1.096 157 F CA 1.684 59.652 58.000 -0.052 0.000 1.275 157 F CB -0.266 38.704 39.000 -0.050 0.000 1.008 157 F HN 0.199 nan 8.300 nan 0.000 0.480 158 L N 1.207 122.407 121.223 -0.037 0.000 2.046 158 L HA -0.227 4.105 4.340 -0.013 0.000 0.208 158 L C 1.857 178.604 176.870 -0.205 0.000 1.077 158 L CA 2.192 56.943 54.840 -0.148 0.000 0.747 158 L CB -1.422 40.628 42.059 -0.015 0.000 0.896 158 L HN 0.240 nan 8.230 nan 0.000 0.432 159 N N -0.916 117.711 118.700 -0.121 0.000 2.142 159 N HA -0.232 4.500 4.740 -0.013 0.000 0.186 159 N C 1.747 177.176 175.510 -0.134 0.000 1.023 159 N CA 1.156 54.148 53.050 -0.096 0.000 0.852 159 N CB -0.110 38.351 38.487 -0.044 0.000 0.998 159 N HN 0.518 nan 8.380 nan 0.000 0.424 160 E N 0.395 120.489 120.200 -0.176 0.000 2.077 160 E HA -0.154 4.188 4.350 -0.013 0.000 0.193 160 E C 1.361 177.809 176.600 -0.254 0.000 0.989 160 E CA 1.297 57.590 56.400 -0.178 0.000 0.800 160 E CB 0.137 29.737 29.700 -0.166 0.000 0.746 160 E HN 0.235 nan 8.360 nan 0.000 0.452 161 T N 1.342 115.615 114.554 -0.468 0.000 2.812 161 T HA -0.155 4.187 4.350 -0.013 0.000 0.264 161 T C 1.753 176.295 174.700 -0.263 0.000 1.042 161 T CA 1.576 63.347 62.100 -0.549 0.000 1.140 161 T CB -0.193 68.089 68.868 -0.977 0.000 0.870 161 T HN 0.343 nan 8.240 nan 0.000 0.445 162 K N 1.663 121.939 120.400 -0.205 0.000 2.147 162 K HA -0.113 4.199 4.320 -0.013 0.000 0.205 162 K C 2.129 178.710 176.600 -0.033 0.000 1.049 162 K CA 1.626 57.859 56.287 -0.091 0.000 0.936 162 K CB -0.156 32.294 32.500 -0.083 0.000 0.722 162 K HN 0.390 nan 8.250 nan 0.000 0.446 163 E N 1.501 121.673 120.200 -0.047 0.000 2.072 163 E HA -0.147 4.195 4.350 -0.013 0.000 0.191 163 E C 1.675 178.286 176.600 0.018 0.000 0.985 163 E CA 1.079 57.472 56.400 -0.012 0.000 0.801 163 E CB 0.148 29.836 29.700 -0.021 0.000 0.750 163 E HN 0.349 nan 8.360 nan 0.000 0.452 164 K N -0.002 120.411 120.400 0.023 0.000 2.209 164 K HA -0.101 4.211 4.320 -0.013 0.000 0.204 164 K C 1.405 178.083 176.600 0.130 0.000 1.048 164 K CA 1.013 57.351 56.287 0.085 0.000 0.940 164 K CB 0.152 32.734 32.500 0.138 0.000 0.729 164 K HN 0.093 nan 8.250 nan 0.000 0.451 165 E N 0.302 120.580 120.200 0.132 0.000 2.501 165 E HA 0.054 4.396 4.350 -0.013 0.000 0.201 165 E C -0.502 176.171 176.600 0.123 0.000 1.016 165 E CA -0.029 56.485 56.400 0.189 0.000 0.920 165 E CB 0.404 30.296 29.700 0.318 0.000 1.023 165 E HN 0.213 nan 8.360 nan 0.000 0.474 166 N N 0.735 119.481 118.700 0.076 0.000 2.758 166 N HA -0.191 4.541 4.740 -0.013 0.000 0.248 166 N C -0.592 174.946 175.510 0.047 0.000 1.076 166 N CA 0.661 53.741 53.050 0.051 0.000 0.696 166 N CB -1.824 36.691 38.487 0.047 0.000 0.979 166 N HN 0.237 nan 8.380 nan 0.000 0.550 167 L N 0.145 121.395 121.223 0.044 0.000 2.317 167 L HA 0.423 4.755 4.340 -0.013 0.000 0.281 167 L C 0.653 177.532 176.870 0.015 0.000 1.024 167 L CA -0.801 54.060 54.840 0.035 0.000 0.810 167 L CB 1.604 43.686 42.059 0.038 0.000 1.240 167 L HN -0.055 nan 8.230 nan 0.000 0.427 168 N N 3.916 122.626 118.700 0.016 0.000 2.546 168 N HA 0.528 5.260 4.740 -0.013 0.000 0.238 168 N C -1.299 174.218 175.510 0.013 0.000 0.984 168 N CA -0.131 52.927 53.050 0.014 0.000 0.935 168 N CB 0.502 38.999 38.487 0.017 0.000 1.122 168 N HN 0.482 nan 8.380 nan 0.000 0.510 169 I N 1.159 121.732 120.570 0.006 0.000 2.499 169 I HA 0.209 4.372 4.170 -0.013 0.000 0.288 169 I C -0.164 175.964 176.117 0.019 0.000 1.048 169 I CA -0.941 60.360 61.300 0.002 0.000 1.062 169 I CB 1.979 39.963 38.000 -0.026 0.000 1.238 169 I HN 0.367 nan 8.210 nan 0.000 0.426 170 S N 4.865 120.587 115.700 0.036 0.000 2.416 170 S HA 0.422 4.885 4.470 -0.013 0.000 0.287 170 S C -0.039 174.627 174.600 0.111 0.000 1.139 170 S CA -0.389 57.858 58.200 0.077 0.000 1.058 170 S CB 0.016 63.280 63.200 0.106 0.000 0.967 170 S HN 0.697 nan 8.310 nan 0.000 0.495 171 T N 2.010 116.636 114.554 0.120 0.000 2.912 171 T HA 0.889 5.231 4.350 -0.013 0.000 0.288 171 T C -0.449 174.368 174.700 0.194 0.000 1.030 171 T CA -0.740 61.457 62.100 0.162 0.000 1.020 171 T CB 1.651 70.569 68.868 0.083 0.000 1.056 171 T HN 1.001 nan 8.240 nan 0.000 0.480 172 A N 2.098 125.068 122.820 0.250 0.000 2.589 172 A HA 0.647 4.959 4.320 -0.013 0.000 0.296 172 A C -1.012 176.619 177.584 0.080 0.000 1.062 172 A CA -1.038 51.053 52.037 0.091 0.000 0.686 172 A CB 1.092 20.029 19.000 -0.105 0.000 1.282 172 A HN 0.945 nan 8.150 nan 0.000 0.404 173 L N 2.030 123.269 121.223 0.027 0.000 2.367 173 L HA 0.552 4.884 4.340 -0.013 0.000 0.275 173 L C -0.486 176.415 176.870 0.051 0.000 1.129 173 L CA -0.065 54.799 54.840 0.040 0.000 0.839 173 L CB 0.613 42.681 42.059 0.014 0.000 1.133 173 L HN 0.771 nan 8.230 nan 0.000 0.453 174 Y N 2.176 122.424 120.300 -0.086 0.000 2.521 174 Y HA 0.216 4.759 4.550 -0.013 0.000 0.328 174 Y C -1.300 174.573 175.900 -0.046 0.000 1.151 174 Y CA -1.548 56.461 58.100 -0.152 0.000 1.054 174 Y CB 1.505 39.754 38.460 -0.353 0.000 1.338 174 Y HN 0.549 nan 8.280 nan 0.000 0.453 175 D N 5.693 125.626 120.400 -0.778 0.000 2.393 175 D HA 0.212 4.844 4.640 -0.013 0.000 0.232 175 D C 0.987 176.615 176.300 -1.121 0.000 1.192 175 D CA -0.113 53.467 54.000 -0.700 0.000 0.882 175 D CB 0.587 41.124 40.800 -0.439 0.000 1.038 175 D HN 0.526 nan 8.370 nan 0.000 0.499 176 I N 3.253 123.444 120.570 -0.632 0.000 2.423 176 I HA -0.234 3.928 4.170 -0.013 0.000 0.254 176 I C 1.768 177.722 176.117 -0.272 0.000 1.151 176 I CA 0.668 61.778 61.300 -0.316 0.000 1.421 176 I CB -0.936 37.015 38.000 -0.081 0.000 1.079 176 I HN 0.499 nan 8.210 nan 0.000 0.431 177 N N 1.205 119.721 118.700 -0.308 0.000 2.364 177 N HA -0.097 4.635 4.740 -0.013 0.000 0.183 177 N C 1.836 177.234 175.510 -0.185 0.000 1.022 177 N CA 1.312 54.221 53.050 -0.234 0.000 0.883 177 N CB 0.024 38.381 38.487 -0.216 0.000 0.965 177 N HN 0.399 nan 8.380 nan 0.000 0.438 178 A N 0.793 123.475 122.820 -0.230 0.000 2.066 178 A HA 0.327 4.639 4.320 -0.013 0.000 0.218 178 A C 1.259 178.840 177.584 -0.004 0.000 1.157 178 A CA 1.012 52.979 52.037 -0.117 0.000 0.670 178 A CB -0.262 18.658 19.000 -0.133 0.000 0.804 178 A HN 0.299 nan 8.150 nan 0.000 0.453 179 A N -0.675 122.176 122.820 0.051 0.000 2.791 179 A HA -0.152 4.160 4.320 -0.013 0.000 0.292 179 A C 0.184 177.827 177.584 0.098 0.000 1.487 179 A CA 0.900 52.989 52.037 0.085 0.000 0.760 179 A CB -2.278 16.738 19.000 0.026 0.000 1.031 179 A HN 0.449 nan 8.150 nan 0.000 0.503 180 N N -0.024 118.781 118.700 0.175 0.000 2.535 180 N HA 0.333 5.065 4.740 -0.013 0.000 0.294 180 N C -0.015 175.477 175.510 -0.029 0.000 1.408 180 N CA -0.058 53.036 53.050 0.074 0.000 0.927 180 N CB 0.092 38.639 38.487 0.100 0.000 1.276 180 N HN 0.713 nan 8.380 nan 0.000 0.505 181 I N 0.800 121.339 120.570 -0.052 0.000 2.752 181 I HA -0.098 4.064 4.170 -0.013 0.000 0.287 181 I C 1.566 177.534 176.117 -0.249 0.000 1.188 181 I CA 0.307 61.582 61.300 -0.042 0.000 1.427 181 I CB 0.858 38.808 38.000 -0.083 0.000 1.365 181 I HN 0.052 nan 8.210 nan 0.000 0.585 182 Q N 4.104 123.953 119.800 0.080 0.000 2.514 182 Q HA 0.200 4.532 4.340 -0.013 0.000 0.208 182 Q C 0.375 176.561 176.000 0.310 0.000 0.938 182 Q CA 0.612 56.503 55.803 0.146 0.000 0.892 182 Q CB 0.107 28.921 28.738 0.127 0.000 1.050 182 Q HN 0.637 nan 8.270 nan 0.000 0.595 183 E N 1.509 121.883 120.200 0.289 0.000 2.385 183 E HA 0.167 4.510 4.350 -0.013 0.000 0.254 183 E C -0.307 176.390 176.600 0.161 0.000 1.228 183 E CA -0.435 56.033 56.400 0.114 0.000 0.956 183 E CB 0.454 30.069 29.700 -0.143 0.000 1.116 183 E HN 0.054 nan 8.360 nan 0.000 0.507 184 N N -0.130 118.497 118.700 -0.122 0.000 2.466 184 N HA 0.350 5.082 4.740 -0.013 0.000 0.294 184 N C -1.351 173.925 175.510 -0.390 0.000 1.129 184 N CA -0.215 52.798 53.050 -0.061 0.000 0.931 184 N CB 0.813 39.279 38.487 -0.035 0.000 1.193 184 N HN 0.303 nan 8.380 nan 0.000 0.500 185 Y N -0.749 119.622 120.300 0.119 0.000 2.545 185 Y HA 0.284 4.826 4.550 -0.013 0.000 0.348 185 Y C 0.772 176.761 175.900 0.149 0.000 1.002 185 Y CA -0.854 57.312 58.100 0.111 0.000 1.039 185 Y CB 1.719 40.228 38.460 0.082 0.000 1.271 185 Y HN 0.374 nan 8.280 nan 0.000 0.467 186 D N 0.714 121.305 120.400 0.319 0.000 2.305 186 D HA 0.002 4.634 4.640 -0.013 0.000 0.206 186 D C -0.695 175.884 176.300 0.464 0.000 0.974 186 D CA 1.351 55.531 54.000 0.300 0.000 0.871 186 D CB 0.533 41.476 40.800 0.239 0.000 0.947 186 D HN 0.177 nan 8.370 nan 0.000 0.516 187 F N 1.052 121.163 119.950 0.267 0.000 2.630 187 F HA 0.393 4.912 4.527 -0.013 0.000 0.325 187 F C -1.798 174.089 175.800 0.146 0.000 1.184 187 F CA -1.427 56.714 58.000 0.236 0.000 1.011 187 F CB 0.845 39.965 39.000 0.199 0.000 1.268 187 F HN -0.328 nan 8.300 nan 0.000 0.480 188 I N 6.813 127.456 120.570 0.121 0.000 2.406 188 I HA 0.558 4.720 4.170 -0.013 0.000 0.290 188 I C -1.043 174.876 176.117 -0.330 0.000 0.999 188 I CA -1.230 59.962 61.300 -0.180 0.000 1.124 188 I CB 1.906 39.896 38.000 -0.017 0.000 1.289 188 I HN 0.396 nan 8.210 nan 0.000 0.441 189 V N 5.224 124.854 119.914 -0.472 0.000 2.680 189 V HA 0.683 4.795 4.120 -0.013 0.000 0.309 189 V C -0.739 175.251 176.094 -0.173 0.000 1.052 189 V CA -0.016 62.057 62.300 -0.379 0.000 0.908 189 V CB 2.143 33.630 31.823 -0.560 0.000 1.001 189 V HN 0.759 nan 8.190 nan 0.000 0.431 190 S N 3.263 118.919 115.700 -0.075 0.000 2.609 190 S HA 0.461 4.924 4.470 -0.013 0.000 0.250 190 S C 0.059 174.677 174.600 0.031 0.000 1.112 190 S CA 0.182 58.411 58.200 0.047 0.000 1.102 190 S CB 0.963 64.287 63.200 0.207 0.000 1.124 190 S HN 1.253 nan 8.310 nan 0.000 0.460 191 T N 0.737 115.309 114.554 0.031 0.000 3.209 191 T HA 0.291 4.634 4.350 -0.013 0.000 0.295 191 T C 0.751 175.516 174.700 0.108 0.000 0.977 191 T CA 0.182 62.265 62.100 -0.029 0.000 0.922 191 T CB 0.243 69.007 68.868 -0.173 0.000 1.152 191 T HN 0.342 nan 8.240 nan 0.000 0.527 192 V N 0.834 120.848 119.914 0.165 0.000 3.250 192 V HA 0.287 4.399 4.120 -0.013 0.000 0.240 192 V C 1.764 177.996 176.094 0.229 0.000 1.275 192 V CA 0.581 62.999 62.300 0.197 0.000 1.206 192 V CB 1.151 33.067 31.823 0.156 0.000 0.976 192 V HN 0.538 nan 8.190 nan 0.000 0.467 193 V N -3.995 116.068 119.914 0.250 0.000 3.166 193 V HA 0.475 4.587 4.120 -0.013 0.000 0.332 193 V C 0.449 176.662 176.094 0.197 0.000 1.434 193 V CA -0.389 62.099 62.300 0.313 0.000 1.121 193 V CB -0.381 31.629 31.823 0.312 0.000 1.062 193 V HN 0.143 nan 8.190 nan 0.000 0.489 197 L N 0.985 122.173 121.223 -0.057 0.000 2.453 197 L HA 0.243 4.576 4.340 -0.013 0.000 0.261 197 L C 0.892 177.684 176.870 -0.130 0.000 1.179 197 L CA -0.398 54.323 54.840 -0.198 0.000 0.813 197 L CB 0.242 42.001 42.059 -0.500 0.000 1.110 197 L HN 0.033 nan 8.230 nan 0.000 0.466 198 N N 1.489 120.094 118.700 -0.159 0.000 2.416 198 N HA -0.024 4.708 4.740 -0.013 0.000 0.265 198 N C 0.957 176.382 175.510 -0.142 0.000 1.195 198 N CA 0.371 53.356 53.050 -0.109 0.000 0.943 198 N CB 0.685 39.103 38.487 -0.114 0.000 1.115 198 N HN 0.517 nan 8.380 nan 0.000 0.481 199 R N 3.054 123.546 120.500 -0.013 0.000 2.103 199 R HA -0.180 4.152 4.340 -0.013 0.000 0.242 199 R C 1.453 177.738 176.300 -0.026 0.000 1.142 199 R CA 1.519 57.660 56.100 0.069 0.000 0.960 199 R CB -0.070 30.368 30.300 0.230 0.000 0.858 199 R HN 0.692 nan 8.270 nan 0.000 0.439 200 E N 0.116 120.304 120.200 -0.020 0.000 2.265 200 E HA -0.184 4.159 4.350 -0.013 0.000 0.196 200 E C 1.106 177.674 176.600 -0.052 0.000 0.996 200 E CA 0.853 57.243 56.400 -0.016 0.000 0.832 200 E CB 0.193 29.886 29.700 -0.011 0.000 0.756 200 E HN 0.268 nan 8.360 nan 0.000 0.491 201 R N -0.023 120.408 120.500 -0.115 0.000 2.290 201 R HA 0.104 4.436 4.340 -0.013 0.000 0.197 201 R C 2.287 178.475 176.300 -0.187 0.000 0.913 201 R CA 0.150 56.170 56.100 -0.133 0.000 1.040 201 R CB -0.255 29.953 30.300 -0.154 0.000 0.992 201 R HN 0.075 nan 8.270 nan 0.000 0.500 202 V N 2.231 121.970 119.914 -0.292 0.000 2.332 202 V HA -0.179 3.933 4.120 -0.013 0.000 0.248 202 V C -0.811 175.155 176.094 -0.213 0.000 1.055 202 V CA 2.031 64.090 62.300 -0.402 0.000 1.038 202 V CB -1.122 30.239 31.823 -0.769 0.000 0.651 202 V HN 0.162 nan 8.190 nan 0.000 0.450 203 P HA -0.116 nan 4.420 nan 0.000 0.216 203 P C 1.967 179.281 177.300 0.023 0.000 1.153 203 P CA 1.849 65.010 63.100 0.102 0.000 0.858 203 P CB -0.087 31.712 31.700 0.165 0.000 0.789 204 S N -0.970 114.723 115.700 -0.012 0.000 2.371 204 S HA -0.060 4.403 4.470 -0.013 0.000 0.224 204 S C 1.909 176.499 174.600 -0.017 0.000 1.029 204 S CA 0.911 59.108 58.200 -0.005 0.000 0.978 204 S CB -1.005 62.189 63.200 -0.010 0.000 0.833 204 S HN 0.106 nan 8.310 nan 0.000 0.466 205 I N 1.483 122.014 120.570 -0.065 0.000 2.179 205 I HA -0.188 3.974 4.170 -0.013 0.000 0.242 205 I C 2.078 178.188 176.117 -0.010 0.000 1.088 205 I CA 1.293 62.563 61.300 -0.049 0.000 1.357 205 I CB -0.388 37.528 38.000 -0.140 0.000 1.051 205 I HN 0.238 nan 8.210 nan 0.000 0.409 206 I N 0.591 121.118 120.570 -0.071 0.000 2.252 206 I HA -0.300 3.862 4.170 -0.013 0.000 0.245 206 I C 2.639 178.705 176.117 -0.085 0.000 1.102 206 I CA 1.345 62.586 61.300 -0.099 0.000 1.385 206 I CB -0.384 37.402 38.000 -0.357 0.000 1.064 206 I HN 0.202 nan 8.210 nan 0.000 0.414 207 K N 1.184 121.559 120.400 -0.042 0.000 2.063 207 K HA -0.220 4.092 4.320 -0.013 0.000 0.208 207 K C 1.183 177.831 176.600 0.079 0.000 1.048 207 K CA 1.257 57.551 56.287 0.013 0.000 0.928 207 K CB -0.099 32.429 32.500 0.047 0.000 0.713 207 K HN 0.189 nan 8.250 nan 0.000 0.442 211 E N 0.915 121.274 120.200 0.265 0.000 2.204 211 E HA -0.082 4.260 4.350 -0.013 0.000 0.195 211 E C 0.716 177.366 176.600 0.083 0.000 0.990 211 E CA 0.899 57.405 56.400 0.178 0.000 0.821 211 E CB 0.109 29.907 29.700 0.164 0.000 0.750 211 E HN 0.305 nan 8.360 nan 0.000 0.477 212 H N -0.561 118.631 119.070 0.204 0.000 2.487 212 H HA 0.181 4.730 4.556 -0.013 0.000 0.290 212 H C -0.339 175.154 175.328 0.276 0.000 1.081 212 H CA 0.039 56.221 56.048 0.222 0.000 1.116 212 H CB 0.579 30.496 29.762 0.258 0.000 1.560 212 H HN -0.061 nan 8.280 nan 0.000 0.548 213 T N 1.932 116.692 114.554 0.344 0.000 2.767 213 T HA 0.121 4.463 4.350 -0.013 0.000 0.284 213 T C 0.669 175.455 174.700 0.142 0.000 0.973 213 T CA -0.863 61.424 62.100 0.311 0.000 0.996 213 T CB 1.258 70.404 68.868 0.464 0.000 0.927 213 T HN 0.255 nan 8.240 nan 0.000 0.456 214 N N 1.936 120.691 118.700 0.091 0.000 2.441 214 N HA 0.075 4.807 4.740 -0.013 0.000 0.251 214 N C 0.449 175.904 175.510 -0.092 0.000 1.242 214 N CA -0.281 52.769 53.050 -0.001 0.000 0.898 214 N CB 0.648 39.138 38.487 0.004 0.000 1.100 214 N HN 0.562 nan 8.380 nan 0.000 0.443 215 V N 0.276 120.113 119.914 -0.129 0.000 2.763 215 V HA 0.334 4.446 4.120 -0.013 0.000 0.306 215 V C 1.368 177.339 176.094 -0.204 0.000 1.059 215 V CA 0.895 63.066 62.300 -0.216 0.000 1.138 215 V CB 0.133 31.851 31.823 -0.176 0.000 0.940 215 V HN 0.990 nan 8.190 nan 0.000 0.489 216 G N 3.085 111.708 108.800 -0.295 0.000 2.205 216 G HA2 -0.135 3.817 3.960 -0.013 0.000 0.261 216 G HA3 -0.135 3.817 3.960 -0.013 0.000 0.261 216 G C 0.764 175.474 174.900 -0.318 0.000 0.980 216 G CA 0.289 45.226 45.100 -0.272 0.000 0.632 216 G HN 1.897 nan 8.290 nan 0.000 0.533 217 G N -1.137 107.498 108.800 -0.276 0.000 2.535 217 G HA2 0.635 4.587 3.960 -0.013 0.000 0.303 217 G HA3 0.635 4.587 3.960 -0.013 0.000 0.303 217 G C -0.735 174.014 174.900 -0.252 0.000 1.237 217 G CA -0.821 44.225 45.100 -0.091 0.000 0.986 217 G HN 0.353 nan 8.290 nan 0.000 0.494 218 Y N -0.853 119.551 120.300 0.173 0.000 2.536 218 Y HA 0.453 4.995 4.550 -0.013 0.000 0.347 218 Y C -0.087 176.127 175.900 0.524 0.000 1.000 218 Y CA -0.991 57.271 58.100 0.270 0.000 1.051 218 Y CB 2.608 41.102 38.460 0.057 0.000 1.259 218 Y HN 0.333 nan 8.280 nan 0.000 0.468 219 N N 1.819 120.908 118.700 0.647 0.000 2.296 219 N HA 0.485 5.218 4.740 -0.013 0.000 0.294 219 N C -2.041 173.612 175.510 0.237 0.000 1.033 219 N CA -0.630 52.655 53.050 0.392 0.000 0.839 219 N CB 2.187 40.778 38.487 0.174 0.000 1.395 219 N HN 0.477 nan 8.380 nan 0.000 0.479 220 L N 3.169 124.512 121.223 0.200 0.000 2.343 220 L HA 0.671 5.004 4.340 -0.013 0.000 0.278 220 L C -1.425 175.409 176.870 -0.061 0.000 0.996 220 L CA -0.337 54.565 54.840 0.103 0.000 0.831 220 L CB 0.634 42.842 42.059 0.249 0.000 1.232 220 L HN 0.509 nan 8.230 nan 0.000 0.413 221 I N 5.562 126.044 120.570 -0.146 0.000 2.498 221 I HA 0.550 4.712 4.170 -0.013 0.000 0.290 221 I C -1.005 174.982 176.117 -0.216 0.000 1.032 221 I CA -0.951 60.214 61.300 -0.224 0.000 1.073 221 I CB 2.230 40.014 38.000 -0.360 0.000 1.251 221 I HN 0.237 nan 8.210 nan 0.000 0.426 222 V N 4.913 124.703 119.914 -0.207 0.000 2.483 222 V HA 0.860 4.972 4.120 -0.013 0.000 0.297 222 V C -0.247 175.841 176.094 -0.011 0.000 1.027 222 V CA -0.405 61.791 62.300 -0.174 0.000 0.855 222 V CB 1.536 33.117 31.823 -0.404 0.000 0.995 222 V HN 0.860 nan 8.190 nan 0.000 0.424 223 A N 3.563 126.472 122.820 0.149 0.000 2.547 223 A HA 0.946 5.258 4.320 -0.013 0.000 0.297 223 A C -0.118 177.650 177.584 0.307 0.000 1.056 223 A CA -0.045 52.164 52.037 0.287 0.000 0.688 223 A CB 1.589 20.812 19.000 0.372 0.000 1.282 223 A HN 1.422 nan 8.150 nan 0.000 0.400 227 T N 1.397 115.923 114.554 -0.047 0.000 2.858 227 T HA 0.592 4.934 4.350 -0.013 0.000 0.285 227 T C 0.457 175.140 174.700 -0.028 0.000 1.052 227 T CA -0.474 61.610 62.100 -0.028 0.000 1.009 227 T CB 1.092 69.949 68.868 -0.019 0.000 1.241 227 T HN 0.263 nan 8.240 nan 0.000 0.542 228 D N 0.263 120.653 120.400 -0.018 0.000 2.097 228 D HA -0.013 4.619 4.640 -0.013 0.000 0.197 228 D C 1.475 177.764 176.300 -0.019 0.000 0.984 228 D CA 1.235 55.224 54.000 -0.018 0.000 0.826 228 D CB -0.162 40.631 40.800 -0.011 0.000 0.973 228 D HN 0.576 nan 8.370 nan 0.000 0.460 229 D N -0.742 119.649 120.400 -0.016 0.000 2.224 229 D HA -0.018 4.615 4.640 -0.013 0.000 0.205 229 D C 0.108 176.395 176.300 -0.022 0.000 0.965 229 D CA 0.512 54.503 54.000 -0.016 0.000 0.852 229 D CB 0.541 41.334 40.800 -0.011 0.000 0.947 229 D HN 0.042 nan 8.370 nan 0.000 0.494 230 V N 2.657 122.554 119.914 -0.029 0.000 2.384 230 V HA 0.218 4.331 4.120 -0.013 0.000 0.257 230 V C -2.480 173.582 176.094 -0.054 0.000 0.969 230 V CA -1.451 60.826 62.300 -0.039 0.000 0.910 230 V CB 1.242 33.041 31.823 -0.039 0.000 1.150 230 V HN -0.079 nan 8.190 nan 0.000 0.481 231 P HA 0.062 nan 4.420 nan 0.000 0.268 231 P C 0.347 177.595 177.300 -0.086 0.000 1.204 231 P CA 0.007 63.068 63.100 -0.065 0.000 0.768 231 P CB 0.707 32.373 31.700 -0.056 0.000 0.842 232 C N 6.668 125.905 119.300 -0.106 0.000 2.596 232 C HA 0.087 4.539 4.460 -0.013 0.000 0.414 232 C C -0.330 174.563 174.990 -0.161 0.000 1.396 232 C CA -0.984 57.951 59.018 -0.139 0.000 1.698 232 C CB -0.888 26.765 27.740 -0.146 0.000 2.572 232 C HN 0.534 nan 8.230 nan 0.000 0.604 233 P HA 0.101 nan 4.420 nan 0.000 0.245 233 P C -0.331 176.834 177.300 -0.224 0.000 1.212 233 P CA 0.910 63.918 63.100 -0.153 0.000 0.774 233 P CB 0.058 31.695 31.700 -0.106 0.000 0.999 234 L N 1.249 122.241 121.223 -0.386 0.000 2.388 234 L HA 0.437 4.770 4.340 -0.013 0.000 0.264 234 L C -2.389 174.136 176.870 -0.575 0.000 0.998 234 L CA -2.395 52.117 54.840 -0.547 0.000 0.817 234 L CB 2.929 44.423 42.059 -0.942 0.000 1.338 234 L HN -0.326 nan 8.230 nan 0.000 0.414 235 P HA 0.187 nan 4.420 nan 0.000 0.225 235 P C -0.669 176.556 177.300 -0.125 0.000 1.830 235 P CA -0.302 62.672 63.100 -0.210 0.000 1.051 235 P CB -0.321 31.315 31.700 -0.106 0.000 1.929 236 F N 1.337 121.239 119.950 -0.080 0.000 2.496 236 F HA 0.024 4.543 4.527 -0.013 0.000 0.344 236 F C 2.323 178.086 175.800 -0.063 0.000 1.155 236 F CA -0.290 57.648 58.000 -0.105 0.000 1.302 236 F CB 0.343 39.231 39.000 -0.187 0.000 1.159 236 F HN 0.178 nan 8.300 nan 0.000 0.595 237 S N 2.067 117.889 115.700 0.203 0.000 2.447 237 S HA -0.063 4.399 4.470 -0.013 0.000 0.233 237 S C 0.049 174.746 174.600 0.162 0.000 1.006 237 S CA 0.541 58.824 58.200 0.139 0.000 0.957 237 S CB -0.432 62.845 63.200 0.128 0.000 0.773 237 S HN 0.423 nan 8.310 nan 0.000 0.507 238 F N 1.795 121.718 119.950 -0.045 0.000 2.588 238 F HA 0.557 5.076 4.527 -0.013 0.000 0.314 238 F C -0.907 174.830 175.800 -0.105 0.000 1.134 238 F CA -0.282 57.656 58.000 -0.104 0.000 0.961 238 F CB 1.846 40.733 39.000 -0.188 0.000 1.239 238 F HN 0.139 nan 8.300 nan 0.000 0.448 239 T N 1.947 115.878 114.554 -1.039 0.000 2.909 239 T HA 0.621 4.963 4.350 -0.013 0.000 0.299 239 T C -0.921 173.130 174.700 -1.081 0.000 1.073 239 T CA -0.602 61.026 62.100 -0.787 0.000 0.999 239 T CB 1.354 70.042 68.868 -0.299 0.000 1.098 239 T HN 0.301 nan 8.240 nan 0.000 0.477 240 F N 1.584 121.250 119.950 -0.474 0.000 2.389 240 F HA 0.641 5.161 4.527 -0.013 0.000 0.337 240 F C 1.097 176.824 175.800 -0.123 0.000 1.112 240 F CA -0.403 57.479 58.000 -0.197 0.000 1.192 240 F CB 0.815 39.849 39.000 0.056 0.000 1.185 240 F HN 0.970 nan 8.300 nan 0.000 0.552 241 A N 1.806 124.745 122.820 0.199 0.000 2.252 241 A HA 0.306 4.619 4.320 -0.013 0.000 0.305 241 A C -0.093 177.568 177.584 0.128 0.000 1.097 241 A CA -0.706 51.397 52.037 0.110 0.000 0.849 241 A CB 0.136 19.188 19.000 0.086 0.000 1.142 241 A HN 0.764 nan 8.150 nan 0.000 0.499 242 E N 0.105 120.349 120.200 0.073 0.000 2.694 242 E HA -0.064 4.279 4.350 -0.013 0.000 0.250 242 E C 0.134 176.780 176.600 0.076 0.000 0.963 242 E CA 1.120 57.559 56.400 0.065 0.000 0.949 242 E CB -0.491 29.231 29.700 0.037 0.000 0.911 242 E HN 0.700 nan 8.360 nan 0.000 0.500 243 N N 2.299 121.059 118.700 0.101 0.000 2.900 243 N HA -0.298 4.434 4.740 -0.013 0.000 0.240 243 N C 0.773 176.314 175.510 0.052 0.000 0.953 243 N CA 1.088 54.176 53.050 0.062 0.000 0.950 243 N CB -0.603 37.885 38.487 0.001 0.000 1.102 243 N HN 0.712 nan 8.380 nan 0.000 0.593 244 E N 0.502 120.774 120.200 0.121 0.000 2.072 244 E HA -0.124 4.218 4.350 -0.013 0.000 0.191 244 E C 1.836 178.564 176.600 0.214 0.000 0.985 244 E CA 1.087 57.594 56.400 0.178 0.000 0.801 244 E CB 0.047 29.963 29.700 0.360 0.000 0.750 244 E HN 0.380 nan 8.360 nan 0.000 0.452 245 L N 1.751 122.993 121.223 0.031 0.000 2.046 245 L HA -0.151 4.181 4.340 -0.013 0.000 0.208 245 L C 2.298 179.284 176.870 0.194 0.000 1.077 245 L CA 1.954 56.763 54.840 -0.052 0.000 0.747 245 L CB -0.499 41.264 42.059 -0.493 0.000 0.896 245 L HN -0.014 nan 8.230 nan 0.000 0.432 246 K N -0.928 119.454 120.400 -0.030 0.000 2.057 246 K HA -0.198 4.114 4.320 -0.013 0.000 0.207 246 K C 2.031 178.663 176.600 0.054 0.000 1.049 246 K CA 1.407 57.522 56.287 -0.287 0.000 0.931 246 K CB -0.100 31.751 32.500 -1.083 0.000 0.714 246 K HN 0.276 nan 8.250 nan 0.000 0.440 247 E N -0.103 120.097 120.200 -0.000 0.000 2.153 247 E HA -0.172 4.171 4.350 -0.013 0.000 0.194 247 E C 1.838 178.429 176.600 -0.014 0.000 0.988 247 E CA 1.070 57.457 56.400 -0.023 0.000 0.811 247 E CB -0.179 29.463 29.700 -0.097 0.000 0.746 247 E HN 0.415 nan 8.360 nan 0.000 0.466 248 Y N -0.898 119.437 120.300 0.059 0.000 2.333 248 Y HA -0.199 4.343 4.550 -0.013 0.000 0.290 248 Y C 1.206 176.928 175.900 -0.297 0.000 1.144 248 Y CA 1.162 59.221 58.100 -0.068 0.000 1.228 248 Y CB -0.138 38.315 38.460 -0.012 0.000 0.985 248 Y HN 0.107 nan 8.280 nan 0.000 0.542 249 Y N -0.063 120.280 120.300 0.072 0.000 2.720 249 Y HA 0.138 4.680 4.550 -0.013 0.000 0.277 249 Y C 1.685 177.626 175.900 0.069 0.000 1.144 249 Y CA -0.724 57.294 58.100 -0.135 0.000 1.221 249 Y CB -0.132 38.147 38.460 -0.302 0.000 1.163 249 Y HN 0.071 nan 8.280 nan 0.000 0.537 250 K N -0.455 120.096 120.400 0.253 0.000 2.209 250 K HA -0.177 4.136 4.320 -0.013 0.000 0.204 250 K C 0.535 177.290 176.600 0.257 0.000 1.048 250 K CA 1.975 58.439 56.287 0.296 0.000 0.940 250 K CB -0.123 32.460 32.500 0.139 0.000 0.729 250 K HN 0.258 nan 8.250 nan 0.000 0.451 251 D N -0.801 119.730 120.400 0.219 0.000 2.339 251 D HA -0.026 4.607 4.640 -0.013 0.000 0.217 251 D C -0.145 176.353 176.300 0.329 0.000 1.050 251 D CA -0.084 54.055 54.000 0.233 0.000 0.856 251 D CB -0.131 40.793 40.800 0.207 0.000 0.922 251 D HN 0.164 nan 8.370 nan 0.000 0.518 252 W N 1.450 122.703 121.300 -0.079 0.000 2.390 252 W HA 0.417 5.069 4.660 -0.013 0.000 0.362 252 W C 0.698 177.059 176.519 -0.263 0.000 1.206 252 W CA -1.263 55.977 57.345 -0.176 0.000 1.355 252 W CB 0.378 29.730 29.460 -0.180 0.000 1.278 252 W HN -0.231 nan 8.180 nan 0.000 0.653 253 E N 1.149 121.316 120.200 -0.056 0.000 2.259 253 E HA 0.236 4.578 4.350 -0.013 0.000 0.281 253 E C -1.432 175.112 176.600 -0.094 0.000 1.027 253 E CA -0.372 56.004 56.400 -0.039 0.000 0.838 253 E CB 0.387 30.060 29.700 -0.044 0.000 1.066 253 E HN 0.169 nan 8.360 nan 0.000 0.401 254 F N 4.790 124.811 119.950 0.118 0.000 2.391 254 F HA 0.186 4.705 4.527 -0.013 0.000 0.359 254 F C 0.722 176.588 175.800 0.109 0.000 1.122 254 F CA -0.543 57.530 58.000 0.121 0.000 1.120 254 F CB 0.984 40.041 39.000 0.094 0.000 1.142 254 F HN 0.536 nan 8.300 nan 0.000 0.483 255 L N 1.297 122.677 121.223 0.261 0.000 2.298 255 L HA 0.140 4.473 4.340 -0.013 0.000 0.209 255 L C 0.142 177.128 176.870 0.193 0.000 1.084 255 L CA 0.807 55.766 54.840 0.199 0.000 0.816 255 L CB -0.062 42.108 42.059 0.185 0.000 0.967 255 L HN 0.546 nan 8.230 nan 0.000 0.460 256 E N -1.232 119.110 120.200 0.237 0.000 2.335 256 E HA 0.379 4.721 4.350 -0.013 0.000 0.280 256 E C -1.781 174.985 176.600 0.277 0.000 0.918 256 E CA -0.620 55.895 56.400 0.191 0.000 0.765 256 E CB 1.276 31.040 29.700 0.107 0.000 1.218 256 E HN -0.025 nan 8.360 nan 0.000 0.425 257 Y N 4.154 124.491 120.300 0.061 0.000 2.358 257 Y HA 0.534 5.076 4.550 -0.013 0.000 0.324 257 Y C -1.716 174.163 175.900 -0.035 0.000 1.123 257 Y CA -0.539 57.562 58.100 0.002 0.000 1.067 257 Y CB 1.134 39.525 38.460 -0.114 0.000 1.230 257 Y HN 0.756 nan 8.280 nan 0.000 0.429 258 N N 2.009 120.346 118.700 -0.604 0.000 2.494 258 N HA 0.379 5.111 4.740 -0.013 0.000 0.270 258 N C -1.701 173.529 175.510 -0.467 0.000 1.285 258 N CA -0.887 51.936 53.050 -0.379 0.000 0.812 258 N CB 1.884 40.279 38.487 -0.154 0.000 1.557 258 N HN 0.515 nan 8.380 nan 0.000 0.487 259 E N 0.002 120.058 120.200 -0.240 0.000 3.167 259 E HA 0.246 4.588 4.350 -0.013 0.000 0.210 259 E C -0.540 176.032 176.600 -0.047 0.000 1.004 259 E CA -0.696 55.615 56.400 -0.147 0.000 1.256 259 E CB -0.011 29.638 29.700 -0.085 0.000 1.193 259 E HN 0.453 nan 8.360 nan 0.000 0.448 263 E N -0.264 119.969 120.200 0.055 0.000 2.308 263 E HA 0.477 4.820 4.350 -0.013 0.000 0.275 263 E C -0.612 175.965 176.600 -0.038 0.000 0.890 263 E CA -0.763 55.674 56.400 0.061 0.000 0.754 263 E CB 2.793 32.475 29.700 -0.029 0.000 1.207 263 E HN 0.389 nan 8.360 nan 0.000 0.426 264 L N 2.457 123.738 121.223 0.098 0.000 2.476 264 L HA 0.141 4.474 4.340 -0.013 0.000 0.255 264 L C 1.589 178.389 176.870 -0.116 0.000 1.218 264 L CA -0.437 54.425 54.840 0.037 0.000 0.819 264 L CB 0.299 42.479 42.059 0.202 0.000 1.119 264 L HN 0.636 nan 8.230 nan 0.000 0.485 265 H N 0.288 119.389 119.070 0.052 0.000 2.436 265 H HA -0.016 4.532 4.556 -0.013 0.000 0.294 265 H C 0.717 176.071 175.328 0.043 0.000 1.048 265 H CA 0.435 56.496 56.048 0.022 0.000 1.353 265 H CB 0.112 29.871 29.762 -0.004 0.000 1.414 265 H HN 0.421 nan 8.280 nan 0.000 0.536 266 K N 2.464 122.968 120.400 0.174 0.000 2.469 266 K HA -0.024 4.288 4.320 -0.013 0.000 0.274 266 K C -0.173 176.481 176.600 0.090 0.000 0.983 266 K CA 0.366 56.731 56.287 0.129 0.000 0.974 266 K CB 0.545 33.136 32.500 0.151 0.000 0.913 266 K HN 0.168 nan 8.250 nan 0.000 0.493 267 T N 0.361 114.956 114.554 0.068 0.000 2.924 267 T HA 0.313 4.655 4.350 -0.013 0.000 0.291 267 T C -0.720 174.001 174.700 0.035 0.000 1.045 267 T CA -1.136 60.992 62.100 0.047 0.000 1.015 267 T CB 1.474 70.365 68.868 0.039 0.000 1.103 267 T HN 0.658 nan 8.240 nan 0.000 0.496 268 D N -0.550 119.864 120.400 0.025 0.000 2.326 268 D HA 0.419 5.051 4.640 -0.013 0.000 0.251 268 D C -0.658 175.650 176.300 0.013 0.000 1.023 268 D CA -0.888 53.121 54.000 0.015 0.000 0.966 268 D CB 0.834 41.638 40.800 0.007 0.000 1.156 268 D HN 0.677 nan 8.370 nan 0.000 0.494 269 E N 0.659 120.865 120.200 0.009 0.000 2.191 269 E HA 0.235 4.578 4.350 -0.013 0.000 0.263 269 E C 0.152 176.754 176.600 0.004 0.000 0.881 269 E CA -0.823 55.582 56.400 0.008 0.000 0.757 269 E CB 1.130 30.835 29.700 0.008 0.000 1.147 269 E HN 0.315 nan 8.360 nan 0.000 0.414 270 N N 1.906 120.608 118.700 0.004 0.000 0.971 270 N HA -0.281 4.451 4.740 -0.013 0.000 0.147 270 N C 0.816 176.332 175.510 0.009 0.000 0.423 270 N CA 2.085 55.139 53.050 0.006 0.000 0.855 270 N CB -0.538 37.953 38.487 0.006 0.000 1.589 270 N HN 0.790 nan 8.380 nan 0.000 0.598 271 G N -0.918 107.889 108.800 0.011 0.000 5.310 271 G HA2 0.080 4.033 3.960 -0.013 0.000 0.203 271 G HA3 0.080 4.033 3.960 -0.013 0.000 0.203 271 G C -0.787 174.124 174.900 0.017 0.000 0.800 271 G CA -0.328 44.781 45.100 0.014 0.000 0.754 271 G HN 0.359 nan 8.290 nan 0.000 0.308 272 N N 1.415 120.125 118.700 0.016 0.000 2.456 272 N HA 0.322 5.054 4.740 -0.013 0.000 0.288 272 N C 0.233 175.757 175.510 0.022 0.000 1.059 272 N CA -0.516 52.545 53.050 0.017 0.000 0.946 272 N CB 1.536 40.031 38.487 0.013 0.000 1.150 272 N HN 0.169 nan 8.380 nan 0.000 0.479 273 R N 1.206 121.720 120.500 0.023 0.000 2.678 273 R HA 0.064 4.397 4.340 -0.013 0.000 0.264 273 R C 0.267 176.588 176.300 0.034 0.000 0.995 273 R CA 0.342 56.459 56.100 0.028 0.000 1.098 273 R CB 0.401 30.707 30.300 0.010 0.000 0.949 273 R HN 0.489 nan 8.270 nan 0.000 0.422 274 I N 3.322 123.923 120.570 0.051 0.000 2.416 274 I HA 0.069 4.232 4.170 -0.013 0.000 0.288 274 I C 0.731 176.896 176.117 0.081 0.000 1.051 274 I CA 0.206 61.538 61.300 0.053 0.000 1.375 274 I CB 0.817 38.851 38.000 0.056 0.000 1.407 274 I HN 0.342 nan 8.210 nan 0.000 0.516 278 F N 1.027 120.968 119.950 -0.016 0.000 2.551 278 F HA 0.593 5.112 4.527 -0.012 0.000 0.316 278 F C 0.096 175.843 175.800 -0.089 0.000 1.089 278 F CA -0.835 57.151 58.000 -0.023 0.000 0.915 278 F CB 2.113 41.098 39.000 -0.026 0.000 1.186 278 F HN 0.541 nan 8.300 nan 0.000 0.456 279 A N 2.401 125.259 122.820 0.063 0.000 2.276 279 A HA 0.722 5.035 4.320 -0.013 0.000 0.300 279 A C -0.208 177.273 177.584 -0.170 0.000 1.235 279 A CA -0.127 51.822 52.037 -0.146 0.000 0.867 279 A CB 0.318 19.203 19.000 -0.193 0.000 1.137 279 A HN 0.749 nan 8.150 nan 0.000 0.527 283 A N 4.638 127.536 122.820 0.130 0.000 2.413 283 A HA 0.948 5.261 4.320 -0.013 0.000 0.307 283 A C -1.153 176.576 177.584 0.242 0.000 1.087 283 A CA -0.744 51.346 52.037 0.089 0.000 0.750 283 A CB 1.905 20.813 19.000 -0.152 0.000 1.296 283 A HN 0.707 nan 8.150 nan 0.000 0.423 284 R N 1.242 121.744 120.500 0.003 0.000 2.494 284 R HA 0.397 4.729 4.340 -0.013 0.000 0.305 284 R C -0.601 175.305 176.300 -0.658 0.000 0.959 284 R CA -0.589 55.259 56.100 -0.421 0.000 0.864 284 R CB 1.229 31.142 30.300 -0.646 0.000 1.159 284 R HN 0.763 nan 8.270 nan 0.000 0.446 285 K N 3.790 123.451 120.400 -1.231 0.000 2.383 285 K HA 0.070 4.382 4.320 -0.013 0.000 0.286 285 K C -0.540 175.580 176.600 -0.800 0.000 1.051 285 K CA 0.160 55.445 56.287 -1.670 0.000 0.974 285 K CB 0.671 32.213 32.500 -1.596 0.000 0.968 285 K HN 0.437 nan 8.250 nan 0.000 0.475 286 K N 0.000 120.032 120.400 -0.613 0.000 2.780 286 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 286 K CA 0.000 56.092 56.287 -0.326 0.000 0.838 286 K CB 0.000 32.378 32.500 -0.203 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543