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 3hju_1_A DATA FIRST_RESID 7 DATA SEQUENCE PRRTPQSIPY QDLPHLVNAD GQYLFCRYWK PTGTPKALIF VSHGAGEHSG DATA SEQUENCE RYEELARMLM GLDLLVFAHD HVGHGQSEGE RMVVSDFHVF VRDVLQHVDS DATA SEQUENCE MQKDYPGLPV FLLGHSMGGA IAILTAAERP GHFAGMVLIS PLVLANPESA DATA SEQUENCE TTFKVLAAKV LNLVLPNLSL GPIDSSVLSR NKTEVDIYNS DPLICRAGLK DATA SEQUENCE VCFGIQLLNA VSRVERALPK LTVPFLLLQG SADRLCDSKG AYLLMELAKS DATA SEQUENCE QDKTLKIYEG AYHVLHKELP EVTNSVFHEI NMWVSQRTAT A 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.161 177.300 -0.231 0.000 1.155 7 P CA 0.000 62.977 63.100 -0.205 0.000 0.800 7 P CB 0.000 31.644 31.700 -0.093 0.000 0.726 8 R N -0.694 119.780 120.500 -0.044 0.000 4.093 8 R HA 0.034 4.369 4.340 -0.009 0.000 0.398 8 R C -0.518 175.846 176.300 0.108 0.000 0.243 8 R CA 0.128 56.263 56.100 0.059 0.000 1.273 8 R CB -1.008 29.347 30.300 0.092 0.000 1.180 8 R HN 0.336 nan 8.270 nan 0.000 0.470 9 R N 0.601 121.138 120.500 0.062 0.000 2.589 9 R HA 0.332 4.666 4.340 -0.009 0.000 0.293 9 R C -0.007 176.188 176.300 -0.175 0.000 0.963 9 R CA -0.189 55.840 56.100 -0.119 0.000 0.905 9 R CB 1.840 32.084 30.300 -0.094 0.000 1.144 9 R HN 0.713 nan 8.270 nan 0.000 0.459 10 T N -0.140 114.059 114.554 -0.592 0.000 2.791 10 T HA 0.061 4.406 4.350 -0.009 0.000 0.323 10 T C -1.652 172.948 174.700 -0.167 0.000 1.082 10 T CA -1.191 60.649 62.100 -0.433 0.000 1.084 10 T CB 0.462 69.008 68.868 -0.538 0.000 0.992 10 T HN 0.323 nan 8.240 nan 0.000 0.547 11 P HA -0.037 nan 4.420 nan 0.000 0.223 11 P C 0.942 178.190 177.300 -0.087 0.000 1.144 11 P CA 0.902 63.963 63.100 -0.065 0.000 0.783 11 P CB -0.077 31.594 31.700 -0.048 0.000 0.771 12 Q N -1.397 118.330 119.800 -0.122 0.000 2.373 12 Q HA 0.166 4.500 4.340 -0.009 0.000 0.206 12 Q C 0.739 176.670 176.000 -0.115 0.000 0.942 12 Q CA 0.337 56.070 55.803 -0.116 0.000 0.953 12 Q CB -0.264 28.393 28.738 -0.135 0.000 1.022 12 Q HN -0.004 nan 8.270 nan 0.000 0.502 13 S N -1.455 114.174 115.700 -0.119 0.000 2.541 13 S HA -0.137 4.328 4.470 -0.009 0.000 0.262 13 S C 0.133 174.658 174.600 -0.125 0.000 1.321 13 S CA 0.214 58.354 58.200 -0.100 0.000 1.243 13 S CB -1.445 61.710 63.200 -0.075 0.000 1.531 13 S HN 0.426 nan 8.310 nan 0.000 0.656 14 I N 3.509 123.970 120.570 -0.183 0.000 2.359 14 I HA 0.342 4.506 4.170 -0.009 0.000 0.294 14 I C -2.214 173.737 176.117 -0.276 0.000 0.987 14 I CA -2.481 58.703 61.300 -0.194 0.000 1.225 14 I CB 1.243 39.137 38.000 -0.177 0.000 1.366 14 I HN -0.116 nan 8.210 nan 0.000 0.466 15 P HA -0.027 nan 4.420 nan 0.000 0.268 15 P C -0.139 177.012 177.300 -0.248 0.000 1.204 15 P CA 0.200 63.185 63.100 -0.192 0.000 0.768 15 P CB 0.408 32.043 31.700 -0.108 0.000 0.842 16 Y N 1.333 121.467 120.300 -0.278 0.000 2.352 16 Y HA -0.150 4.395 4.550 -0.009 0.000 0.292 16 Y C 2.585 178.243 175.900 -0.404 0.000 1.136 16 Y CA 1.551 59.444 58.100 -0.345 0.000 1.227 16 Y CB -0.475 37.598 38.460 -0.644 0.000 0.991 16 Y HN 0.433 nan 8.280 nan 0.000 0.545 17 Q N -0.391 119.233 119.800 -0.292 0.000 2.311 17 Q HA -0.135 4.199 4.340 -0.009 0.000 0.203 17 Q C 1.298 177.333 176.000 0.059 0.000 0.954 17 Q CA 0.905 56.580 55.803 -0.214 0.000 0.885 17 Q CB 0.041 28.711 28.738 -0.113 0.000 0.963 17 Q HN 0.441 nan 8.270 nan 0.000 0.471 18 D N -0.038 120.373 120.400 0.018 0.000 2.158 18 D HA -0.120 4.514 4.640 -0.009 0.000 0.197 18 D C 0.258 176.634 176.300 0.126 0.000 0.995 18 D CA 1.030 55.063 54.000 0.054 0.000 0.846 18 D CB 0.131 40.933 40.800 0.003 0.000 0.941 18 D HN 0.074 nan 8.370 nan 0.000 0.456 19 L N 0.335 121.670 121.223 0.187 0.000 2.352 19 L HA 0.382 4.716 4.340 -0.009 0.000 0.269 19 L C -2.159 174.923 176.870 0.352 0.000 1.034 19 L CA -2.571 52.435 54.840 0.276 0.000 0.806 19 L CB 0.240 42.547 42.059 0.412 0.000 1.244 19 L HN -0.265 nan 8.230 nan 0.000 0.447 20 P HA 0.184 nan 4.420 nan 0.000 0.264 20 P C -1.079 176.275 177.300 0.090 0.000 1.183 20 P CA 0.517 63.664 63.100 0.079 0.000 0.763 20 P CB 0.234 31.942 31.700 0.014 0.000 0.807 21 H N 0.844 119.960 119.070 0.077 0.000 2.887 21 H HA 0.796 5.346 4.556 -0.009 0.000 0.290 21 H C -1.751 173.617 175.328 0.066 0.000 1.429 21 H CA -1.233 54.882 56.048 0.111 0.000 1.137 21 H CB 0.730 30.659 29.762 0.279 0.000 1.824 21 H HN 0.438 nan 8.280 nan 0.000 0.520 22 L N 0.574 121.888 121.223 0.151 0.000 2.518 22 L HA 0.766 5.101 4.340 -0.009 0.000 0.257 22 L C -1.788 175.085 176.870 0.005 0.000 0.980 22 L CA -1.190 53.638 54.840 -0.020 0.000 0.837 22 L CB 2.360 44.295 42.059 -0.207 0.000 1.410 22 L HN 0.637 nan 8.230 nan 0.000 0.410 23 V N 3.639 123.495 119.914 -0.096 0.000 2.384 23 V HA 0.369 4.483 4.120 -0.009 0.000 0.287 23 V C -0.068 175.924 176.094 -0.170 0.000 1.020 23 V CA -0.684 61.479 62.300 -0.229 0.000 0.850 23 V CB 1.284 32.903 31.823 -0.341 0.000 0.987 23 V HN 0.903 nan 8.190 nan 0.000 0.436 24 N N 4.754 123.356 118.700 -0.163 0.000 2.364 24 N HA 0.340 5.075 4.740 -0.009 0.000 0.264 24 N C 1.135 176.589 175.510 -0.094 0.000 1.263 24 N CA 0.027 53.010 53.050 -0.113 0.000 0.959 24 N CB 1.073 39.505 38.487 -0.092 0.000 1.204 24 N HN 0.508 nan 8.380 nan 0.000 0.550 25 A N -0.683 122.099 122.820 -0.063 0.000 2.070 25 A HA -0.119 4.196 4.320 -0.009 0.000 0.220 25 A C 0.945 178.499 177.584 -0.050 0.000 1.159 25 A CA 1.350 53.358 52.037 -0.048 0.000 0.656 25 A CB -0.516 18.467 19.000 -0.027 0.000 0.800 25 A HN 0.709 nan 8.150 nan 0.000 0.453 26 D N -1.192 119.175 120.400 -0.055 0.000 2.328 26 D HA 0.267 4.902 4.640 -0.009 0.000 0.221 26 D C 1.319 177.581 176.300 -0.064 0.000 1.072 26 D CA 0.976 54.947 54.000 -0.049 0.000 0.850 26 D CB 0.046 40.821 40.800 -0.040 0.000 0.922 26 D HN 0.550 nan 8.370 nan 0.000 0.516 27 G N 1.215 109.958 108.800 -0.096 0.000 2.143 27 G HA2 -0.304 3.650 3.960 -0.009 0.000 0.248 27 G HA3 -0.304 3.650 3.960 -0.009 0.000 0.248 27 G C 0.178 174.965 174.900 -0.189 0.000 0.991 27 G CA -0.104 44.911 45.100 -0.140 0.000 0.689 27 G HN 0.364 nan 8.290 nan 0.000 0.522 28 Q N -0.827 118.880 119.800 -0.156 0.000 2.230 28 Q HA 0.585 4.919 4.340 -0.009 0.000 0.253 28 Q C -0.487 175.399 176.000 -0.191 0.000 0.919 28 Q CA -0.792 54.934 55.803 -0.128 0.000 0.908 28 Q CB 1.031 29.740 28.738 -0.049 0.000 1.245 28 Q HN 0.398 nan 8.270 nan 0.000 0.437 29 Y N 1.756 121.942 120.300 -0.190 0.000 2.393 29 Y HA 0.189 4.733 4.550 -0.010 0.000 0.338 29 Y C -0.156 175.718 175.900 -0.044 0.000 1.029 29 Y CA -0.287 57.726 58.100 -0.144 0.000 1.239 29 Y CB 0.421 38.693 38.460 -0.313 0.000 1.170 29 Y HN 0.319 nan 8.280 nan 0.000 0.515 30 L N 5.060 126.386 121.223 0.171 0.000 2.295 30 L HA 0.324 4.659 4.340 -0.009 0.000 0.285 30 L C -0.274 176.805 176.870 0.348 0.000 1.035 30 L CA -0.793 54.177 54.840 0.216 0.000 0.806 30 L CB 0.831 42.895 42.059 0.007 0.000 1.214 30 L HN 0.523 nan 8.230 nan 0.000 0.426 31 F N 3.005 123.121 119.950 0.275 0.000 2.484 31 F HA 0.323 4.844 4.527 -0.009 0.000 0.360 31 F C -0.019 175.920 175.800 0.232 0.000 1.101 31 F CA -0.173 57.986 58.000 0.265 0.000 1.251 31 F CB 0.626 39.760 39.000 0.222 0.000 1.132 31 F HN 0.419 nan 8.300 nan 0.000 0.570 32 C N 6.060 124.955 119.300 -0.674 0.000 2.614 32 C HA 0.712 5.167 4.460 -0.009 0.000 0.320 32 C C -0.314 174.089 174.990 -0.979 0.000 1.200 32 C CA -0.892 57.820 59.018 -0.509 0.000 1.700 32 C CB 1.891 29.517 27.740 -0.191 0.000 2.275 32 C HN 0.872 nan 8.230 nan 0.000 0.492 33 R N 0.579 120.596 120.500 -0.805 0.000 2.628 33 R HA 0.595 4.930 4.340 -0.009 0.000 0.288 33 R C -2.052 173.567 176.300 -1.136 0.000 0.980 33 R CA -0.465 55.114 56.100 -0.868 0.000 0.891 33 R CB 1.753 31.625 30.300 -0.713 0.000 1.188 33 R HN 0.726 nan 8.270 nan 0.000 0.450 34 Y N 1.431 121.391 120.300 -0.567 0.000 2.391 34 Y HA 0.422 4.967 4.550 -0.009 0.000 0.341 34 Y C -0.510 175.142 175.900 -0.412 0.000 0.965 34 Y CA -0.653 57.277 58.100 -0.282 0.000 1.067 34 Y CB 1.825 40.229 38.460 -0.093 0.000 1.199 34 Y HN 0.363 nan 8.280 nan 0.000 0.450 35 W N 4.588 125.998 121.300 0.184 0.000 2.413 35 W HA 0.425 5.079 4.660 -0.010 0.000 0.308 35 W C -0.883 175.701 176.519 0.109 0.000 0.997 35 W CA -1.109 56.308 57.345 0.121 0.000 1.447 35 W CB 1.648 31.151 29.460 0.072 0.000 1.263 35 W HN 0.442 nan 8.180 nan 0.000 0.416 36 K N 3.793 124.348 120.400 0.257 0.000 2.182 36 K HA 0.434 4.749 4.320 -0.009 0.000 0.262 36 K C -2.172 174.511 176.600 0.138 0.000 0.957 36 K CA -1.621 54.767 56.287 0.167 0.000 0.842 36 K CB 1.691 34.261 32.500 0.117 0.000 1.099 36 K HN 0.040 nan 8.250 nan 0.000 0.438 37 P HA 0.075 nan 4.420 nan 0.000 0.284 37 P C 0.215 177.561 177.300 0.077 0.000 1.253 37 P CA -0.360 62.793 63.100 0.088 0.000 0.800 37 P CB 1.079 32.820 31.700 0.069 0.000 0.961 38 T N 0.956 115.550 114.554 0.068 0.000 2.653 38 T HA -0.130 4.215 4.350 -0.009 0.000 0.268 38 T C 1.321 176.055 174.700 0.057 0.000 1.035 38 T CA 1.851 63.986 62.100 0.058 0.000 1.154 38 T CB -0.796 68.101 68.868 0.049 0.000 0.862 38 T HN 0.678 nan 8.240 nan 0.000 0.441 39 G N 0.176 109.008 108.800 0.055 0.000 2.535 39 G HA2 0.406 4.361 3.960 -0.009 0.000 0.282 39 G HA3 0.406 4.361 3.960 -0.009 0.000 0.282 39 G C -0.218 174.722 174.900 0.067 0.000 1.350 39 G CA -0.451 44.681 45.100 0.053 0.000 1.039 39 G HN 0.263 nan 8.290 nan 0.000 0.509 40 T N 1.461 116.055 114.554 0.066 0.000 2.884 40 T HA 0.443 4.787 4.350 -0.009 0.000 0.298 40 T C -2.041 172.705 174.700 0.075 0.000 0.998 40 T CA -1.102 61.050 62.100 0.086 0.000 1.124 40 T CB 0.757 69.671 68.868 0.075 0.000 0.931 40 T HN 0.260 nan 8.240 nan 0.000 0.531 41 P HA 0.358 nan 4.420 nan 0.000 0.282 41 P C 0.055 177.387 177.300 0.053 0.000 1.249 41 P CA -0.575 62.550 63.100 0.042 0.000 0.806 41 P CB 0.995 32.677 31.700 -0.030 0.000 0.984 42 K N 0.765 121.195 120.400 0.049 0.000 2.296 42 K HA 0.333 4.648 4.320 -0.009 0.000 0.200 42 K C 0.770 177.426 176.600 0.093 0.000 1.048 42 K CA 0.609 56.933 56.287 0.062 0.000 0.966 42 K CB 0.173 32.702 32.500 0.049 0.000 0.754 42 K HN 0.581 nan 8.250 nan 0.000 0.466 43 A N 0.494 123.373 122.820 0.099 0.000 2.586 43 A HA 0.514 4.829 4.320 -0.009 0.000 0.291 43 A C -1.763 175.917 177.584 0.161 0.000 1.062 43 A CA -0.942 51.200 52.037 0.175 0.000 0.666 43 A CB 0.752 19.966 19.000 0.356 0.000 1.281 43 A HN 0.056 nan 8.150 nan 0.000 0.421 44 L N 0.975 122.337 121.223 0.232 0.000 2.322 44 L HA 0.757 5.092 4.340 -0.009 0.000 0.279 44 L C -0.373 176.773 176.870 0.461 0.000 1.036 44 L CA -0.537 54.482 54.840 0.299 0.000 0.807 44 L CB 1.660 43.891 42.059 0.286 0.000 1.226 44 L HN 0.686 nan 8.230 nan 0.000 0.433 45 I N 2.113 122.940 120.570 0.428 0.000 2.500 45 I HA 0.361 4.526 4.170 -0.009 0.000 0.286 45 I C -1.248 174.849 176.117 -0.033 0.000 1.063 45 I CA -0.500 60.969 61.300 0.282 0.000 1.062 45 I CB 1.682 39.767 38.000 0.142 0.000 1.223 45 I HN 0.438 nan 8.210 nan 0.000 0.435 46 F N 8.072 127.785 119.950 -0.396 0.000 2.410 46 F HA 0.533 5.055 4.527 -0.010 0.000 0.348 46 F C -0.768 174.718 175.800 -0.524 0.000 1.106 46 F CA -0.168 57.288 58.000 -0.906 0.000 1.163 46 F CB 1.185 39.682 39.000 -0.838 0.000 1.129 46 F HN 0.131 nan 8.300 nan 0.000 0.516 47 V N 5.822 124.973 119.914 -1.272 0.000 2.347 47 V HA 0.315 4.429 4.120 -0.009 0.000 0.280 47 V C -0.536 174.861 176.094 -1.162 0.000 1.021 47 V CA -0.581 61.141 62.300 -0.963 0.000 0.847 47 V CB 1.228 32.575 31.823 -0.793 0.000 0.990 47 V HN 0.842 nan 8.190 nan 0.000 0.444 48 S N 3.579 118.902 115.700 -0.629 0.000 2.433 48 S HA 0.627 5.091 4.470 -0.009 0.000 0.310 48 S C -0.391 173.984 174.600 -0.374 0.000 1.097 48 S CA -0.834 57.133 58.200 -0.388 0.000 1.103 48 S CB 0.794 64.047 63.200 0.088 0.000 0.992 48 S HN 0.941 nan 8.310 nan 0.000 0.469 49 H N 1.881 120.761 119.070 -0.316 0.000 2.544 49 H HA 0.755 5.305 4.556 -0.010 0.000 0.365 49 H C 0.766 176.140 175.328 0.076 0.000 1.268 49 H CA -0.297 55.667 56.048 -0.141 0.000 1.400 49 H CB -0.175 29.571 29.762 -0.026 0.000 1.538 49 H HN 0.777 nan 8.280 nan 0.000 0.597 50 G N -0.867 108.166 108.800 0.390 0.000 2.557 50 G HA2 0.473 4.428 3.960 -0.009 0.000 0.292 50 G HA3 0.473 4.428 3.960 -0.009 0.000 0.292 50 G C -0.465 174.646 174.900 0.353 0.000 1.237 50 G CA -0.648 44.602 45.100 0.249 0.000 0.978 50 G HN 0.967 nan 8.290 nan 0.000 0.498 51 A N -1.498 121.496 122.820 0.291 0.000 2.498 51 A HA 0.512 4.827 4.320 -0.009 0.000 0.239 51 A C 1.686 179.552 177.584 0.470 0.000 1.068 51 A CA 1.198 53.503 52.037 0.447 0.000 0.766 51 A CB -0.338 18.937 19.000 0.458 0.000 1.003 51 A HN 2.537 nan 8.150 nan 0.000 0.497 52 G N 0.997 110.117 108.800 0.534 0.000 2.257 52 G HA2 -0.319 3.636 3.960 -0.009 0.000 0.267 52 G HA3 -0.319 3.636 3.960 -0.009 0.000 0.267 52 G C 0.273 175.370 174.900 0.328 0.000 0.984 52 G CA 1.292 46.572 45.100 0.301 0.000 0.626 52 G HN 1.326 nan 8.290 nan 0.000 0.540 53 E N -0.485 119.963 120.200 0.413 0.000 3.032 53 E HA 0.770 5.114 4.350 -0.009 0.000 0.229 53 E C 0.223 176.806 176.600 -0.029 0.000 0.857 53 E CA -0.425 56.115 56.400 0.234 0.000 1.257 53 E CB 0.683 30.527 29.700 0.240 0.000 1.676 53 E HN 1.020 nan 8.360 nan 0.000 0.480 54 H N -3.275 115.601 119.070 -0.324 0.000 2.932 54 H HA 0.290 4.840 4.556 -0.010 0.000 0.307 54 H C -0.011 175.202 175.328 -0.192 0.000 1.391 54 H CA -0.306 55.354 56.048 -0.647 0.000 1.130 54 H CB 1.010 30.636 29.762 -0.227 0.000 1.836 54 H HN 0.426 nan 8.280 nan 0.000 0.522 55 S N -0.576 115.154 115.700 0.051 0.000 2.447 55 S HA -0.073 4.392 4.470 -0.009 0.000 0.233 55 S C 2.011 176.824 174.600 0.354 0.000 1.006 55 S CA 0.775 59.130 58.200 0.259 0.000 0.957 55 S CB -0.916 62.454 63.200 0.283 0.000 0.773 55 S HN 0.850 nan 8.310 nan 0.000 0.507 56 G N 1.623 110.624 108.800 0.336 0.000 2.470 56 G HA2 -0.126 3.828 3.960 -0.009 0.000 0.220 56 G HA3 -0.126 3.828 3.960 -0.009 0.000 0.220 56 G C 1.628 176.586 174.900 0.095 0.000 1.121 56 G CA 0.209 45.500 45.100 0.319 0.000 0.766 56 G HN 0.560 nan 8.290 nan 0.000 0.553 57 R N -1.007 119.385 120.500 -0.180 0.000 2.307 57 R HA 0.079 4.414 4.340 -0.009 0.000 0.199 57 R C 0.689 176.765 176.300 -0.373 0.000 1.000 57 R CA 0.249 56.187 56.100 -0.271 0.000 1.023 57 R CB -0.033 30.024 30.300 -0.404 0.000 0.908 57 R HN 0.500 nan 8.270 nan 0.000 0.473 58 Y N -0.336 119.939 120.300 -0.043 0.000 2.532 58 Y HA 0.062 4.606 4.550 -0.010 0.000 0.283 58 Y C 1.751 177.515 175.900 -0.226 0.000 1.181 58 Y CA -0.282 57.727 58.100 -0.152 0.000 1.256 58 Y CB 0.271 38.577 38.460 -0.258 0.000 1.112 58 Y HN -0.006 nan 8.280 nan 0.000 0.521 59 E N 1.290 121.506 120.200 0.026 0.000 2.058 59 E HA -0.224 4.120 4.350 -0.009 0.000 0.194 59 E C 1.512 178.072 176.600 -0.067 0.000 0.997 59 E CA 1.936 58.377 56.400 0.067 0.000 0.801 59 E CB 0.239 30.062 29.700 0.205 0.000 0.746 59 E HN 0.388 nan 8.360 nan 0.000 0.450 60 E N -0.350 119.858 120.200 0.014 0.000 2.072 60 E HA -0.077 4.268 4.350 -0.009 0.000 0.190 60 E C 1.841 178.501 176.600 0.101 0.000 0.982 60 E CA 0.566 57.036 56.400 0.117 0.000 0.803 60 E CB -0.300 29.544 29.700 0.239 0.000 0.755 60 E HN 0.172 nan 8.360 nan 0.000 0.453 61 L N 0.600 121.755 121.223 -0.115 0.000 2.042 61 L HA -0.140 4.194 4.340 -0.009 0.000 0.210 61 L C 2.079 178.688 176.870 -0.435 0.000 1.076 61 L CA 2.055 56.603 54.840 -0.486 0.000 0.749 61 L CB -1.038 40.685 42.059 -0.560 0.000 0.893 61 L HN 0.152 nan 8.230 nan 0.000 0.432 62 A N -1.086 121.380 122.820 -0.590 0.000 1.972 62 A HA -0.207 4.108 4.320 -0.009 0.000 0.219 62 A C 2.427 179.677 177.584 -0.556 0.000 1.169 62 A CA 1.545 53.051 52.037 -0.886 0.000 0.635 62 A CB -0.459 17.215 19.000 -2.209 0.000 0.810 62 A HN 0.431 nan 8.150 nan 0.000 0.446 63 R N -1.388 118.898 120.500 -0.357 0.000 2.092 63 R HA -0.021 4.313 4.340 -0.009 0.000 0.231 63 R C 2.306 178.581 176.300 -0.043 0.000 1.119 63 R CA 1.374 57.412 56.100 -0.102 0.000 0.970 63 R CB -0.315 29.989 30.300 0.008 0.000 0.864 63 R HN 0.613 nan 8.270 nan 0.000 0.440 64 M N 0.709 120.289 119.600 -0.034 0.000 2.132 64 M HA -0.156 4.319 4.480 -0.009 0.000 0.263 64 M C 1.916 178.184 176.300 -0.054 0.000 1.065 64 M CA 1.703 57.009 55.300 0.011 0.000 1.122 64 M CB -0.023 32.634 32.600 0.095 0.000 1.365 64 M HN 0.163 nan 8.290 nan 0.000 0.411 65 L N -0.304 120.837 121.223 -0.136 0.000 2.083 65 L HA -0.233 4.102 4.340 -0.009 0.000 0.209 65 L C 2.691 179.521 176.870 -0.066 0.000 1.083 65 L CA 1.229 55.991 54.840 -0.130 0.000 0.752 65 L CB -0.583 41.361 42.059 -0.191 0.000 0.899 65 L HN 0.436 nan 8.230 nan 0.000 0.433 66 M N -0.198 119.375 119.600 -0.045 0.000 2.213 66 M HA -0.117 4.358 4.480 -0.009 0.000 0.263 66 M C 2.017 178.333 176.300 0.028 0.000 1.062 66 M CA 1.900 57.215 55.300 0.026 0.000 1.105 66 M CB -0.369 32.280 32.600 0.082 0.000 1.385 66 M HN 0.277 nan 8.290 nan 0.000 0.417 67 G N 0.445 109.255 108.800 0.017 0.000 2.498 67 G HA2 -0.108 3.847 3.960 -0.009 0.000 0.219 67 G HA3 -0.108 3.847 3.960 -0.009 0.000 0.219 67 G C 1.199 176.107 174.900 0.013 0.000 1.119 67 G CA 0.383 45.497 45.100 0.024 0.000 0.766 67 G HN 0.491 nan 8.290 nan 0.000 0.552 68 L N -0.100 121.121 121.223 -0.004 0.000 2.611 68 L HA 0.188 4.523 4.340 -0.009 0.000 0.229 68 L C 0.274 177.142 176.870 -0.004 0.000 1.137 68 L CA -0.111 54.721 54.840 -0.013 0.000 0.901 68 L CB -0.037 41.997 42.059 -0.042 0.000 1.098 68 L HN 0.023 nan 8.230 nan 0.000 0.456 69 D N 0.193 120.600 120.400 0.012 0.000 2.907 69 D HA -0.143 4.492 4.640 -0.009 0.000 0.226 69 D C -0.448 175.866 176.300 0.024 0.000 1.141 69 D CA 0.783 54.798 54.000 0.024 0.000 0.779 69 D CB -1.247 39.569 40.800 0.026 0.000 1.095 69 D HN 0.096 nan 8.370 nan 0.000 0.430 70 L N 0.237 121.470 121.223 0.017 0.000 2.325 70 L HA 0.460 4.795 4.340 -0.009 0.000 0.279 70 L C 0.281 177.185 176.870 0.057 0.000 1.054 70 L CA -0.814 54.044 54.840 0.030 0.000 0.804 70 L CB 1.114 43.176 42.059 0.004 0.000 1.200 70 L HN 0.062 nan 8.230 nan 0.000 0.436 71 L N 4.197 125.452 121.223 0.052 0.000 2.295 71 L HA 0.408 4.743 4.340 -0.009 0.000 0.288 71 L C -0.586 176.420 176.870 0.226 0.000 1.079 71 L CA 0.037 54.920 54.840 0.071 0.000 0.830 71 L CB 0.676 42.647 42.059 -0.147 0.000 1.200 71 L HN 0.284 nan 8.230 nan 0.000 0.438 72 V N 6.934 127.025 119.914 0.295 0.000 2.432 72 V HA 0.467 4.582 4.120 -0.009 0.000 0.275 72 V C 0.019 176.464 176.094 0.585 0.000 1.043 72 V CA -0.353 62.148 62.300 0.335 0.000 0.925 72 V CB 0.531 32.443 31.823 0.147 0.000 0.985 72 V HN 0.676 nan 8.190 nan 0.000 0.466 73 F N 2.474 122.503 119.950 0.133 0.000 2.629 73 F HA 1.032 5.553 4.527 -0.009 0.000 0.316 73 F C -0.301 175.335 175.800 -0.272 0.000 1.081 73 F CA -1.521 56.473 58.000 -0.009 0.000 0.954 73 F CB 1.656 40.653 39.000 -0.005 0.000 1.337 73 F HN 0.698 nan 8.300 nan 0.000 0.474 74 A N 0.793 123.391 122.820 -0.370 0.000 2.601 74 A HA 0.725 5.040 4.320 -0.009 0.000 0.291 74 A C -1.797 175.722 177.584 -0.109 0.000 1.075 74 A CA -0.534 51.116 52.037 -0.646 0.000 0.671 74 A CB 1.443 20.209 19.000 -0.391 0.000 1.277 74 A HN 1.452 nan 8.150 nan 0.000 0.417 75 H N -0.206 118.892 119.070 0.047 0.000 2.946 75 H HA 0.639 5.189 4.556 -0.010 0.000 0.365 75 H C -1.763 173.653 175.328 0.145 0.000 1.197 75 H CA -0.844 55.307 56.048 0.172 0.000 1.131 75 H CB 1.401 31.347 29.762 0.306 0.000 1.849 75 H HN 0.455 nan 8.280 nan 0.000 0.555 76 D N 1.814 122.511 120.400 0.496 0.000 2.312 76 D HA 0.113 4.747 4.640 -0.009 0.000 0.252 76 D C 0.375 177.009 176.300 0.557 0.000 1.150 76 D CA 0.003 54.311 54.000 0.513 0.000 0.870 76 D CB 0.408 41.491 40.800 0.472 0.000 1.153 76 D HN 0.347 nan 8.370 nan 0.000 0.457 77 H N 0.384 119.807 119.070 0.589 0.000 2.836 77 H HA 0.011 4.563 4.556 -0.008 0.000 0.368 77 H C 0.482 176.113 175.328 0.504 0.000 1.164 77 H CA -0.237 56.022 56.048 0.353 0.000 1.425 77 H CB 0.608 30.172 29.762 -0.330 0.000 1.414 77 H HN 0.102 nan 8.280 nan 0.000 0.614 78 V N 1.472 121.784 119.914 0.663 0.000 2.763 78 V HA 0.219 4.334 4.120 -0.009 0.000 0.306 78 V C 1.305 177.757 176.094 0.598 0.000 1.059 78 V CA 1.214 63.807 62.300 0.488 0.000 1.138 78 V CB 0.375 32.389 31.823 0.317 0.000 0.940 78 V HN 1.096 nan 8.190 nan 0.000 0.489 79 G N 4.265 113.279 108.800 0.356 0.000 2.162 79 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.260 79 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.260 79 G C -0.083 174.823 174.900 0.011 0.000 0.976 79 G CA 0.692 45.897 45.100 0.176 0.000 0.655 79 G HN 1.219 nan 8.290 nan 0.000 0.533 80 H N -1.334 117.871 119.070 0.225 0.000 2.821 80 H HA 0.597 5.147 4.556 -0.010 0.000 0.373 80 H C 1.071 176.483 175.328 0.140 0.000 1.165 80 H CA 0.621 56.788 56.048 0.199 0.000 1.154 80 H CB 1.348 31.327 29.762 0.361 0.000 1.765 80 H HN 1.091 nan 8.280 nan 0.000 0.549 81 G N 1.044 109.926 108.800 0.136 0.000 2.660 81 G HA2 -0.389 3.566 3.960 -0.009 0.000 0.321 81 G HA3 -0.389 3.566 3.960 -0.009 0.000 0.321 81 G C 0.633 175.490 174.900 -0.072 0.000 1.246 81 G CA 0.942 46.011 45.100 -0.051 0.000 1.000 81 G HN 0.677 nan 8.290 nan 0.000 0.550 82 Q N 0.511 120.252 119.800 -0.098 0.000 2.280 82 Q HA 0.403 4.738 4.340 -0.009 0.000 0.201 82 Q C 0.953 177.112 176.000 0.266 0.000 0.890 82 Q CA 0.192 55.941 55.803 -0.091 0.000 0.947 82 Q CB 0.583 29.013 28.738 -0.513 0.000 1.081 82 Q HN 0.361 nan 8.270 nan 0.000 0.502 83 S N 0.896 116.795 115.700 0.332 0.000 2.632 83 S HA 0.126 4.590 4.470 -0.009 0.000 0.267 83 S C 0.244 175.019 174.600 0.292 0.000 1.276 83 S CA -0.510 57.917 58.200 0.378 0.000 0.998 83 S CB 0.961 64.375 63.200 0.357 0.000 0.953 83 S HN 0.194 nan 8.310 nan 0.000 0.547 84 E N -0.013 120.248 120.200 0.102 0.000 2.397 84 E HA 0.482 4.826 4.350 -0.009 0.000 0.254 84 E C 0.383 177.034 176.600 0.085 0.000 1.231 84 E CA 0.147 56.550 56.400 0.004 0.000 0.954 84 E CB 0.362 29.959 29.700 -0.172 0.000 1.024 84 E HN 0.837 nan 8.360 nan 0.000 0.481 85 G N 1.003 109.839 108.800 0.060 0.000 2.576 85 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.686 85 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.686 85 G C -0.805 174.126 174.900 0.051 0.000 1.242 85 G CA -0.655 44.482 45.100 0.063 0.000 0.819 85 G HN 0.570 nan 8.290 nan 0.000 0.655 86 E N 0.583 120.803 120.200 0.033 0.000 2.442 86 E HA 0.171 4.515 4.350 -0.009 0.000 0.262 86 E C 0.601 177.185 176.600 -0.026 0.000 1.004 86 E CA -0.441 55.963 56.400 0.008 0.000 0.928 86 E CB 0.383 30.089 29.700 0.009 0.000 0.937 86 E HN 0.392 nan 8.360 nan 0.000 0.446 87 R N 4.552 125.014 120.500 -0.064 0.000 2.484 87 R HA 0.001 4.335 4.340 -0.009 0.000 0.293 87 R C 0.363 176.516 176.300 -0.244 0.000 1.023 87 R CA 0.360 56.372 56.100 -0.146 0.000 1.037 87 R CB -0.118 30.103 30.300 -0.132 0.000 0.951 87 R HN 0.786 nan 8.270 nan 0.000 0.418 88 M N 0.498 119.833 119.600 -0.441 0.000 2.212 88 M HA -0.248 4.226 4.480 -0.009 0.000 0.193 88 M C -0.923 174.973 176.300 -0.672 0.000 0.493 88 M CA 0.667 55.503 55.300 -0.773 0.000 0.427 88 M CB -1.495 30.650 32.600 -0.757 0.000 1.120 88 M HN 0.218 nan 8.290 nan 0.000 0.929 89 V N -0.068 119.726 119.914 -0.199 0.000 2.925 89 V HA 0.882 4.996 4.120 -0.009 0.000 0.311 89 V C -0.586 175.676 176.094 0.279 0.000 1.104 89 V CA -0.764 61.611 62.300 0.124 0.000 0.954 89 V CB 2.697 34.554 31.823 0.058 0.000 1.022 89 V HN 0.217 nan 8.190 nan 0.000 0.427 90 V N 3.006 123.121 119.914 0.335 0.000 3.000 90 V HA 0.367 4.482 4.120 -0.009 0.000 0.300 90 V C 0.953 177.067 176.094 0.033 0.000 1.251 90 V CA 0.502 62.862 62.300 0.100 0.000 0.972 90 V CB 2.759 34.501 31.823 -0.135 0.000 1.065 90 V HN 1.072 nan 8.190 nan 0.000 0.431 91 S N 3.508 119.191 115.700 -0.028 0.000 2.382 91 S HA -0.034 4.430 4.470 -0.009 0.000 0.228 91 S C 0.449 175.037 174.600 -0.020 0.000 1.027 91 S CA 1.507 59.699 58.200 -0.013 0.000 0.991 91 S CB -0.147 63.039 63.200 -0.023 0.000 0.823 91 S HN 0.997 nan 8.310 nan 0.000 0.469 92 D N -1.815 118.545 120.400 -0.066 0.000 2.803 92 D HA 0.356 4.990 4.640 -0.009 0.000 0.218 92 D C -0.053 176.190 176.300 -0.095 0.000 1.245 92 D CA -0.737 53.246 54.000 -0.028 0.000 0.821 92 D CB 0.461 41.265 40.800 0.006 0.000 1.626 92 D HN -0.097 nan 8.370 nan 0.000 0.487 93 F N 2.288 122.148 119.950 -0.150 0.000 2.192 93 F HA -0.180 4.341 4.527 -0.010 0.000 0.301 93 F C 1.940 177.648 175.800 -0.154 0.000 1.079 93 F CA 1.723 59.616 58.000 -0.177 0.000 1.303 93 F CB -0.063 38.902 39.000 -0.058 0.000 1.024 93 F HN 0.646 nan 8.300 nan 0.000 0.494 94 H N -0.497 118.544 119.070 -0.049 0.000 2.518 94 H HA -0.093 4.458 4.556 -0.010 0.000 0.289 94 H C 2.215 177.447 175.328 -0.160 0.000 1.051 94 H CA 1.298 57.312 56.048 -0.056 0.000 1.280 94 H CB -0.090 29.672 29.762 -0.001 0.000 1.380 94 H HN 0.218 nan 8.280 nan 0.000 0.566 95 V N 0.873 120.634 119.914 -0.254 0.000 2.324 95 V HA -0.297 3.818 4.120 -0.009 0.000 0.250 95 V C 2.227 178.145 176.094 -0.294 0.000 1.060 95 V CA 1.873 63.999 62.300 -0.291 0.000 1.042 95 V CB -0.877 30.738 31.823 -0.347 0.000 0.650 95 V HN 0.280 nan 8.190 nan 0.000 0.450 96 F N -0.322 119.420 119.950 -0.346 0.000 2.134 96 F HA -0.115 4.407 4.527 -0.009 0.000 0.299 96 F C 2.284 177.905 175.800 -0.298 0.000 1.097 96 F CA 1.168 58.951 58.000 -0.362 0.000 1.264 96 F CB -1.222 37.328 39.000 -0.749 0.000 1.001 96 F HN -0.020 nan 8.300 nan 0.000 0.479 97 V N -0.000 119.765 119.914 -0.248 0.000 2.323 97 V HA -0.212 3.902 4.120 -0.009 0.000 0.244 97 V C 2.569 178.495 176.094 -0.280 0.000 1.041 97 V CA 1.718 63.842 62.300 -0.294 0.000 1.025 97 V CB -0.674 30.894 31.823 -0.425 0.000 0.656 97 V HN 0.217 nan 8.190 nan 0.000 0.451 98 R N 0.333 120.602 120.500 -0.385 0.000 2.096 98 R HA -0.245 4.089 4.340 -0.009 0.000 0.240 98 R C 1.981 178.251 176.300 -0.051 0.000 1.139 98 R CA 2.465 58.472 56.100 -0.153 0.000 0.952 98 R CB -0.403 29.851 30.300 -0.077 0.000 0.854 98 R HN 0.512 nan 8.270 nan 0.000 0.436 99 D N -0.307 120.082 120.400 -0.019 0.000 2.149 99 D HA -0.096 4.538 4.640 -0.009 0.000 0.201 99 D C 1.986 178.375 176.300 0.149 0.000 0.972 99 D CA 0.945 54.966 54.000 0.036 0.000 0.835 99 D CB -0.179 40.653 40.800 0.053 0.000 0.966 99 D HN 0.082 nan 8.370 nan 0.000 0.476 100 V N 1.129 121.111 119.914 0.114 0.000 2.287 100 V HA -0.228 3.886 4.120 -0.009 0.000 0.248 100 V C 2.610 178.631 176.094 -0.123 0.000 1.053 100 V CA 1.210 63.418 62.300 -0.154 0.000 1.027 100 V CB -0.492 31.074 31.823 -0.428 0.000 0.646 100 V HN 0.223 nan 8.190 nan 0.000 0.447 101 L N -0.433 120.760 121.223 -0.051 0.000 2.046 101 L HA -0.264 4.071 4.340 -0.009 0.000 0.208 101 L C 2.663 179.571 176.870 0.062 0.000 1.077 101 L CA 2.020 56.864 54.840 0.006 0.000 0.747 101 L CB -0.651 41.404 42.059 -0.006 0.000 0.896 101 L HN 0.436 nan 8.230 nan 0.000 0.432 102 Q N -0.350 119.492 119.800 0.070 0.000 2.061 102 Q HA -0.304 4.031 4.340 -0.009 0.000 0.204 102 Q C 2.195 178.310 176.000 0.192 0.000 0.984 102 Q CA 2.151 58.007 55.803 0.089 0.000 0.846 102 Q CB -0.168 28.593 28.738 0.038 0.000 0.902 102 Q HN 0.600 nan 8.270 nan 0.000 0.421 103 H N -1.180 117.978 119.070 0.148 0.000 2.363 103 H HA -0.065 4.486 4.556 -0.009 0.000 0.301 103 H C 2.072 177.618 175.328 0.363 0.000 1.074 103 H CA 1.001 57.227 56.048 0.298 0.000 1.354 103 H CB 0.363 30.425 29.762 0.500 0.000 1.397 103 H HN 0.136 nan 8.280 nan 0.000 0.516 104 V N 1.144 121.309 119.914 0.418 0.000 2.287 104 V HA -0.275 3.839 4.120 -0.009 0.000 0.248 104 V C 1.824 178.064 176.094 0.243 0.000 1.053 104 V CA 2.149 64.681 62.300 0.387 0.000 1.027 104 V CB -0.375 31.631 31.823 0.305 0.000 0.646 104 V HN 0.534 nan 8.190 nan 0.000 0.447 105 D N -0.134 120.369 120.400 0.171 0.000 2.117 105 D HA -0.125 4.509 4.640 -0.009 0.000 0.197 105 D C 2.448 178.817 176.300 0.116 0.000 0.987 105 D CA 1.625 55.696 54.000 0.117 0.000 0.829 105 D CB -0.310 40.533 40.800 0.072 0.000 0.961 105 D HN 0.368 nan 8.370 nan 0.000 0.460 106 S N 0.045 115.831 115.700 0.144 0.000 2.359 106 S HA -0.116 4.348 4.470 -0.009 0.000 0.224 106 S C 1.962 176.622 174.600 0.099 0.000 1.035 106 S CA 0.824 59.095 58.200 0.118 0.000 1.018 106 S CB -0.058 63.236 63.200 0.156 0.000 0.876 106 S HN 0.241 nan 8.310 nan 0.000 0.448 107 M N 1.279 120.934 119.600 0.092 0.000 2.132 107 M HA -0.078 4.396 4.480 -0.009 0.000 0.263 107 M C 2.231 178.586 176.300 0.091 0.000 1.065 107 M CA 1.337 56.628 55.300 -0.015 0.000 1.122 107 M CB -1.213 31.080 32.600 -0.513 0.000 1.365 107 M HN 0.394 nan 8.290 nan 0.000 0.411 108 Q N -0.114 119.743 119.800 0.095 0.000 2.181 108 Q HA -0.181 4.154 4.340 -0.009 0.000 0.205 108 Q C 1.974 178.023 176.000 0.080 0.000 0.980 108 Q CA 1.049 56.917 55.803 0.109 0.000 0.862 108 Q CB -0.122 28.681 28.738 0.108 0.000 0.905 108 Q HN 0.306 nan 8.270 nan 0.000 0.429 109 K N 0.739 121.172 120.400 0.055 0.000 2.097 109 K HA -0.122 4.192 4.320 -0.009 0.000 0.206 109 K C 1.289 177.868 176.600 -0.035 0.000 1.049 109 K CA 1.119 57.413 56.287 0.012 0.000 0.933 109 K CB -0.134 32.370 32.500 0.007 0.000 0.717 109 K HN 0.223 nan 8.250 nan 0.000 0.442 110 D N -1.122 119.250 120.400 -0.047 0.000 2.323 110 D HA -0.048 4.587 4.640 -0.009 0.000 0.209 110 D C -0.036 175.975 176.300 -0.483 0.000 0.973 110 D CA 0.664 54.519 54.000 -0.241 0.000 0.874 110 D CB 0.162 40.807 40.800 -0.258 0.000 0.930 110 D HN 0.207 nan 8.370 nan 0.000 0.521 111 Y N 0.023 120.302 120.300 -0.035 0.000 2.501 111 Y HA 0.243 4.787 4.550 -0.009 0.000 0.331 111 Y C -2.233 173.657 175.900 -0.018 0.000 0.950 111 Y CA -2.107 55.979 58.100 -0.024 0.000 1.120 111 Y CB 0.858 39.304 38.460 -0.023 0.000 1.154 111 Y HN -0.154 nan 8.280 nan 0.000 0.630 112 P HA 0.052 nan 4.420 nan 0.000 0.266 112 P C 1.118 178.437 177.300 0.031 0.000 1.195 112 P CA 1.621 64.737 63.100 0.026 0.000 0.768 112 P CB 1.342 33.037 31.700 -0.007 0.000 0.838 113 G N 0.977 109.782 108.800 0.008 0.000 2.284 113 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.261 113 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.261 113 G C -0.005 174.901 174.900 0.010 0.000 0.997 113 G CA -0.019 45.079 45.100 -0.003 0.000 0.621 113 G HN 0.507 nan 8.290 nan 0.000 0.534 114 L N 2.924 124.177 121.223 0.049 0.000 2.453 114 L HA 0.431 4.766 4.340 -0.009 0.000 0.272 114 L C -1.331 175.552 176.870 0.023 0.000 1.182 114 L CA -1.522 53.354 54.840 0.060 0.000 0.858 114 L CB 0.225 42.346 42.059 0.102 0.000 1.120 114 L HN 0.001 nan 8.230 nan 0.000 0.474 115 P HA 0.091 nan 4.420 nan 0.000 0.268 115 P C -0.925 176.388 177.300 0.022 0.000 1.205 115 P CA -0.103 62.972 63.100 -0.041 0.000 0.771 115 P CB 0.908 32.592 31.700 -0.027 0.000 0.858 116 V N 4.219 124.101 119.914 -0.052 0.000 2.495 116 V HA 0.566 4.681 4.120 -0.009 0.000 0.298 116 V C -1.168 174.981 176.094 0.092 0.000 1.031 116 V CA -0.686 61.709 62.300 0.160 0.000 0.871 116 V CB 0.582 32.574 31.823 0.282 0.000 0.988 116 V HN 0.248 nan 8.190 nan 0.000 0.432 117 F N 5.538 125.671 119.950 0.305 0.000 2.483 117 F HA 0.705 5.227 4.527 -0.009 0.000 0.329 117 F C 0.071 175.983 175.800 0.187 0.000 1.064 117 F CA -0.720 57.438 58.000 0.263 0.000 0.986 117 F CB 1.860 40.977 39.000 0.195 0.000 1.218 117 F HN 0.291 nan 8.300 nan 0.000 0.484 118 L N 2.834 124.217 121.223 0.266 0.000 2.365 118 L HA 0.611 4.946 4.340 -0.009 0.000 0.273 118 L C -1.242 175.636 176.870 0.014 0.000 1.000 118 L CA -0.775 54.100 54.840 0.058 0.000 0.819 118 L CB 2.291 44.254 42.059 -0.160 0.000 1.284 118 L HN 0.473 nan 8.230 nan 0.000 0.418 119 L N 2.017 123.187 121.223 -0.089 0.000 2.406 119 L HA 0.867 5.201 4.340 -0.009 0.000 0.272 119 L C -0.585 176.145 176.870 -0.232 0.000 0.980 119 L CA -0.091 54.645 54.840 -0.174 0.000 0.831 119 L CB 1.773 43.689 42.059 -0.238 0.000 1.253 119 L HN 0.689 nan 8.230 nan 0.000 0.406 120 G N 1.342 110.029 108.800 -0.188 0.000 2.620 120 G HA2 0.483 4.438 3.960 -0.009 0.000 0.301 120 G HA3 0.483 4.438 3.960 -0.009 0.000 0.301 120 G C -2.286 172.569 174.900 -0.076 0.000 1.347 120 G CA -0.466 44.535 45.100 -0.165 0.000 0.971 120 G HN 0.728 nan 8.290 nan 0.000 0.488 121 H N 0.848 119.831 119.070 -0.145 0.000 2.529 121 H HA 0.680 5.231 4.556 -0.008 0.000 0.348 121 H C 0.799 176.138 175.328 0.019 0.000 1.079 121 H CA 0.784 56.802 56.048 -0.049 0.000 1.198 121 H CB 1.786 31.583 29.762 0.057 0.000 1.521 121 H HN 0.887 nan 8.280 nan 0.000 0.514 122 S N 3.024 118.457 115.700 -0.445 0.000 4.140 122 S HA -0.393 4.071 4.470 -0.009 0.000 0.618 122 S C 1.728 176.256 174.600 -0.120 0.000 1.896 122 S CA 1.816 59.821 58.200 -0.324 0.000 4.240 122 S CB -1.465 61.443 63.200 -0.486 0.000 0.208 122 S HN 0.917 nan 8.310 nan 0.000 0.487 123 M N 1.368 120.932 119.600 -0.061 0.000 2.213 123 M HA 0.004 4.478 4.480 -0.009 0.000 0.263 123 M C 1.911 178.174 176.300 -0.063 0.000 1.062 123 M CA 2.456 57.748 55.300 -0.013 0.000 1.105 123 M CB -0.939 31.691 32.600 0.050 0.000 1.385 123 M HN 0.647 nan 8.290 nan 0.000 0.417 124 G N -0.693 108.046 108.800 -0.103 0.000 2.432 124 G HA2 -0.139 3.816 3.960 -0.009 0.000 0.219 124 G HA3 -0.139 3.816 3.960 -0.009 0.000 0.219 124 G C 1.365 176.207 174.900 -0.096 0.000 1.135 124 G CA 0.783 45.814 45.100 -0.114 0.000 0.767 124 G HN 0.614 nan 8.290 nan 0.000 0.550 125 G N 1.000 109.746 108.800 -0.091 0.000 2.402 125 G HA2 0.096 4.050 3.960 -0.009 0.000 0.216 125 G HA3 0.096 4.050 3.960 -0.009 0.000 0.216 125 G C 2.032 176.876 174.900 -0.093 0.000 1.162 125 G CA 1.377 46.417 45.100 -0.101 0.000 0.777 125 G HN 0.584 nan 8.290 nan 0.000 0.539 126 A N 0.817 123.601 122.820 -0.060 0.000 1.933 126 A HA 0.037 4.352 4.320 -0.009 0.000 0.218 126 A C 2.380 179.988 177.584 0.039 0.000 1.175 126 A CA 1.233 53.252 52.037 -0.030 0.000 0.628 126 A CB -0.359 18.615 19.000 -0.044 0.000 0.814 126 A HN 0.378 nan 8.150 nan 0.000 0.444 127 I N -0.289 120.313 120.570 0.053 0.000 2.226 127 I HA -0.300 3.864 4.170 -0.009 0.000 0.245 127 I C 2.963 179.039 176.117 -0.068 0.000 1.100 127 I CA 1.097 62.401 61.300 0.007 0.000 1.374 127 I CB -0.319 37.589 38.000 -0.153 0.000 1.057 127 I HN 0.369 nan 8.210 nan 0.000 0.413 128 A N 0.881 123.640 122.820 -0.101 0.000 1.902 128 A HA -0.164 4.150 4.320 -0.009 0.000 0.217 128 A C 2.290 179.771 177.584 -0.172 0.000 1.181 128 A CA 1.418 53.357 52.037 -0.164 0.000 0.623 128 A CB -0.774 18.133 19.000 -0.155 0.000 0.818 128 A HN 0.356 nan 8.150 nan 0.000 0.443 129 I N -0.219 120.273 120.570 -0.130 0.000 2.163 129 I HA -0.280 3.884 4.170 -0.009 0.000 0.243 129 I C 2.374 178.450 176.117 -0.068 0.000 1.085 129 I CA 1.267 62.497 61.300 -0.117 0.000 1.347 129 I CB -0.262 37.665 38.000 -0.122 0.000 1.044 129 I HN 0.302 nan 8.210 nan 0.000 0.408 130 L N -0.310 120.894 121.223 -0.031 0.000 2.093 130 L HA -0.191 4.144 4.340 -0.009 0.000 0.208 130 L C 2.581 179.449 176.870 -0.004 0.000 1.085 130 L CA 1.405 56.255 54.840 0.017 0.000 0.755 130 L CB -0.972 41.140 42.059 0.088 0.000 0.904 130 L HN 0.283 nan 8.230 nan 0.000 0.435 131 T N 0.075 114.585 114.554 -0.073 0.000 2.708 131 T HA -0.172 4.173 4.350 -0.009 0.000 0.266 131 T C 2.042 176.702 174.700 -0.066 0.000 1.037 131 T CA 1.410 63.446 62.100 -0.107 0.000 1.146 131 T CB -0.230 68.493 68.868 -0.242 0.000 0.865 131 T HN 0.446 nan 8.240 nan 0.000 0.435 132 A N 1.395 124.113 122.820 -0.170 0.000 1.902 132 A HA 0.162 4.476 4.320 -0.009 0.000 0.217 132 A C 2.622 180.275 177.584 0.116 0.000 1.181 132 A CA 1.827 53.849 52.037 -0.025 0.000 0.623 132 A CB -1.049 17.906 19.000 -0.074 0.000 0.818 132 A HN 0.510 nan 8.150 nan 0.000 0.443 133 A N -0.528 122.326 122.820 0.057 0.000 1.930 133 A HA -0.137 4.178 4.320 -0.009 0.000 0.217 133 A C 1.955 179.591 177.584 0.086 0.000 1.175 133 A CA 1.690 53.769 52.037 0.071 0.000 0.627 133 A CB -0.474 18.553 19.000 0.044 0.000 0.815 133 A HN 0.640 nan 8.150 nan 0.000 0.443 134 E N -0.493 119.761 120.200 0.090 0.000 2.268 134 E HA -0.092 4.253 4.350 -0.009 0.000 0.195 134 E C 0.441 177.097 176.600 0.093 0.000 0.995 134 E CA 0.522 56.978 56.400 0.094 0.000 0.836 134 E CB 0.063 29.828 29.700 0.109 0.000 0.763 134 E HN 0.438 nan 8.360 nan 0.000 0.491 135 R N 1.219 121.801 120.500 0.137 0.000 2.629 135 R HA 0.246 4.581 4.340 -0.009 0.000 0.277 135 R C -2.593 173.817 176.300 0.183 0.000 1.637 135 R CA -1.708 54.462 56.100 0.116 0.000 1.663 135 R CB 1.371 31.659 30.300 -0.020 0.000 1.228 135 R HN 0.081 nan 8.270 nan 0.000 0.632 136 P HA -0.013 nan 4.420 nan 0.000 0.268 136 P C 0.874 178.248 177.300 0.124 0.000 1.204 136 P CA 0.943 64.126 63.100 0.138 0.000 0.768 136 P CB 1.032 32.790 31.700 0.096 0.000 0.842 137 G N 2.004 110.879 108.800 0.125 0.000 2.234 137 G HA2 -0.353 3.602 3.960 -0.009 0.000 0.260 137 G HA3 -0.353 3.602 3.960 -0.009 0.000 0.260 137 G C 1.013 175.937 174.900 0.040 0.000 0.987 137 G CA 0.788 45.932 45.100 0.072 0.000 0.625 137 G HN 0.676 nan 8.290 nan 0.000 0.532 138 H N -0.567 118.474 119.070 -0.048 0.000 2.372 138 H HA 0.412 4.963 4.556 -0.009 0.000 0.301 138 H C 0.891 175.988 175.328 -0.385 0.000 1.065 138 H CA 1.110 57.006 56.048 -0.253 0.000 1.364 138 H CB -0.011 29.513 29.762 -0.397 0.000 1.406 138 H HN 0.371 nan 8.280 nan 0.000 0.521 139 F N -0.894 119.124 119.950 0.113 0.000 2.397 139 F HA 0.390 4.911 4.527 -0.009 0.000 0.331 139 F C 1.269 176.998 175.800 -0.118 0.000 1.090 139 F CA -0.164 57.840 58.000 0.007 0.000 1.065 139 F CB 1.365 40.402 39.000 0.062 0.000 1.184 139 F HN 0.094 nan 8.300 nan 0.000 0.499 140 A N 1.990 124.713 122.820 -0.162 0.000 2.067 140 A HA 0.501 4.815 4.320 -0.009 0.000 0.217 140 A C 0.951 178.367 177.584 -0.280 0.000 1.156 140 A CA 1.069 52.867 52.037 -0.397 0.000 0.683 140 A CB -0.625 17.851 19.000 -0.872 0.000 0.808 140 A HN 0.996 nan 8.150 nan 0.000 0.455 141 G N -2.031 106.710 108.800 -0.099 0.000 2.355 141 G HA2 0.464 4.419 3.960 -0.009 0.000 0.296 141 G HA3 0.464 4.419 3.960 -0.009 0.000 0.296 141 G C -1.172 174.036 174.900 0.514 0.000 1.507 141 G CA -0.147 45.219 45.100 0.443 0.000 0.823 141 G HN 0.472 nan 8.290 nan 0.000 0.569 142 M N 1.249 121.131 119.600 0.470 0.000 2.393 142 M HA 0.711 5.186 4.480 -0.009 0.000 0.299 142 M C -1.600 174.689 176.300 -0.020 0.000 1.103 142 M CA -0.824 54.589 55.300 0.189 0.000 0.910 142 M CB 2.265 34.914 32.600 0.083 0.000 1.659 142 M HN 0.387 nan 8.290 nan 0.000 0.445 143 V N 6.117 125.965 119.914 -0.111 0.000 2.384 143 V HA 0.515 4.629 4.120 -0.009 0.000 0.287 143 V C -0.673 175.301 176.094 -0.200 0.000 1.020 143 V CA -0.560 61.573 62.300 -0.279 0.000 0.850 143 V CB 1.630 33.283 31.823 -0.284 0.000 0.987 143 V HN 0.788 nan 8.190 nan 0.000 0.436 144 L N 6.262 127.370 121.223 -0.193 0.000 2.333 144 L HA 0.625 4.960 4.340 -0.009 0.000 0.280 144 L C -0.662 176.143 176.870 -0.109 0.000 1.004 144 L CA -0.437 54.312 54.840 -0.151 0.000 0.820 144 L CB 2.002 43.952 42.059 -0.181 0.000 1.247 144 L HN 0.477 nan 8.230 nan 0.000 0.416 145 I N 2.546 123.080 120.570 -0.060 0.000 2.328 145 I HA 0.179 4.344 4.170 -0.009 0.000 0.287 145 I C 0.282 176.470 176.117 0.118 0.000 1.012 145 I CA -0.403 60.905 61.300 0.013 0.000 1.195 145 I CB 1.435 39.420 38.000 -0.025 0.000 1.350 145 I HN 0.730 nan 8.210 nan 0.000 0.464 146 S N 5.025 120.755 115.700 0.050 0.000 3.550 146 S HA -0.107 4.358 4.470 -0.009 0.000 0.372 146 S C -2.071 172.541 174.600 0.019 0.000 0.966 146 S CA -0.357 57.871 58.200 0.046 0.000 1.229 146 S CB -1.787 61.402 63.200 -0.019 0.000 0.917 146 S HN 0.561 nan 8.310 nan 0.000 0.496 147 P HA 0.239 nan 4.420 nan 0.000 0.268 147 P C 0.099 177.371 177.300 -0.046 0.000 1.205 147 P CA -0.565 62.496 63.100 -0.065 0.000 0.771 147 P CB 0.610 32.243 31.700 -0.111 0.000 0.858 148 L N 5.225 126.415 121.223 -0.056 0.000 2.385 148 L HA 0.109 4.443 4.340 -0.009 0.000 0.281 148 L C 0.832 177.650 176.870 -0.087 0.000 1.106 148 L CA 0.461 55.265 54.840 -0.060 0.000 0.856 148 L CB 0.037 42.056 42.059 -0.067 0.000 1.186 148 L HN 0.320 nan 8.230 nan 0.000 0.453 149 V N 2.870 122.736 119.914 -0.080 0.000 3.359 149 V HA 0.443 4.557 4.120 -0.009 0.000 0.270 149 V C -0.163 175.887 176.094 -0.073 0.000 1.583 149 V CA -0.127 62.121 62.300 -0.086 0.000 1.019 149 V CB 0.478 32.250 31.823 -0.084 0.000 0.831 149 V HN 0.463 nan 8.190 nan 0.000 0.426 150 L N 2.069 123.254 121.223 -0.063 0.000 2.381 150 L HA 0.946 5.281 4.340 -0.009 0.000 0.268 150 L C 0.390 177.226 176.870 -0.056 0.000 0.997 150 L CA -0.502 54.308 54.840 -0.050 0.000 0.818 150 L CB 1.719 43.760 42.059 -0.030 0.000 1.310 150 L HN 0.296 nan 8.230 nan 0.000 0.416 151 A N 2.345 125.133 122.820 -0.052 0.000 2.371 151 A HA 0.413 4.728 4.320 -0.009 0.000 0.257 151 A C 0.095 177.658 177.584 -0.035 0.000 1.089 151 A CA -0.431 51.575 52.037 -0.051 0.000 0.794 151 A CB -0.230 18.741 19.000 -0.047 0.000 1.029 151 A HN 0.762 nan 8.150 nan 0.000 0.488 152 N N 2.345 121.024 118.700 -0.035 0.000 2.232 152 N HA -0.024 4.711 4.740 -0.009 0.000 0.251 152 N C -1.651 173.851 175.510 -0.013 0.000 1.242 152 N CA -0.789 52.246 53.050 -0.024 0.000 0.837 152 N CB -0.058 38.415 38.487 -0.023 0.000 1.079 152 N HN 0.344 nan 8.380 nan 0.000 0.461 153 P HA -0.228 nan 4.420 nan 0.000 0.214 153 P C 1.165 178.470 177.300 0.010 0.000 1.169 153 P CA 1.713 64.814 63.100 0.002 0.000 0.908 153 P CB 0.101 31.803 31.700 0.003 0.000 0.791 154 E N -0.876 119.332 120.200 0.014 0.000 2.204 154 E HA -0.108 4.237 4.350 -0.009 0.000 0.194 154 E C 1.830 178.450 176.600 0.034 0.000 0.989 154 E CA 1.185 57.603 56.400 0.030 0.000 0.824 154 E CB -0.963 28.759 29.700 0.035 0.000 0.756 154 E HN 0.081 nan 8.360 nan 0.000 0.477 155 S N 0.295 116.004 115.700 0.015 0.000 2.423 155 S HA 0.033 4.498 4.470 -0.009 0.000 0.231 155 S C 1.646 176.246 174.600 -0.001 0.000 1.014 155 S CA 0.942 59.145 58.200 0.005 0.000 0.965 155 S CB 0.073 63.266 63.200 -0.012 0.000 0.785 155 S HN 0.511 nan 8.310 nan 0.000 0.495 156 A N 1.165 123.987 122.820 0.003 0.000 2.538 156 A HA 0.328 4.642 4.320 -0.009 0.000 0.269 156 A C 0.913 178.504 177.584 0.011 0.000 1.231 156 A CA -0.193 51.840 52.037 -0.006 0.000 0.948 156 A CB -0.326 18.663 19.000 -0.018 0.000 1.110 156 A HN 0.447 nan 8.150 nan 0.000 0.529 157 T N -2.137 112.441 114.554 0.040 0.000 2.855 157 T HA 0.180 4.525 4.350 -0.009 0.000 0.314 157 T C 1.493 176.230 174.700 0.063 0.000 1.077 157 T CA 0.723 62.863 62.100 0.067 0.000 1.095 157 T CB 0.561 69.501 68.868 0.120 0.000 0.987 157 T HN 0.551 nan 8.240 nan 0.000 0.546 158 T N -0.267 114.330 114.554 0.072 0.000 2.788 158 T HA -0.135 4.210 4.350 -0.009 0.000 0.268 158 T C 1.533 176.276 174.700 0.071 0.000 1.044 158 T CA 1.133 63.265 62.100 0.054 0.000 1.139 158 T CB -0.798 68.103 68.868 0.054 0.000 0.867 158 T HN 0.616 nan 8.240 nan 0.000 0.454 159 F N 2.826 122.772 119.950 -0.006 0.000 2.075 159 F HA 0.005 4.535 4.527 0.005 0.000 0.297 159 F C 2.235 178.033 175.800 -0.004 0.000 1.113 159 F CA 1.322 59.319 58.000 -0.004 0.000 1.218 159 F CB -0.266 38.732 39.000 -0.004 0.000 0.984 159 F HN -0.091 nan 8.300 nan 0.000 0.472 160 K N 0.392 120.696 120.400 -0.161 0.000 2.057 160 K HA -0.090 4.224 4.320 -0.009 0.000 0.207 160 K C 2.256 178.729 176.600 -0.212 0.000 1.049 160 K CA 1.503 57.644 56.287 -0.243 0.000 0.931 160 K CB -1.032 31.460 32.500 -0.013 0.000 0.714 160 K HN 0.291 nan 8.250 nan 0.000 0.440 161 V N 1.898 121.738 119.914 -0.122 0.000 2.343 161 V HA -0.228 3.886 4.120 -0.009 0.000 0.247 161 V C 2.400 178.420 176.094 -0.123 0.000 1.051 161 V CA 1.353 63.594 62.300 -0.098 0.000 1.036 161 V CB -0.474 31.315 31.823 -0.057 0.000 0.654 161 V HN 0.177 nan 8.190 nan 0.000 0.451 162 L N 1.037 122.170 121.223 -0.150 0.000 2.046 162 L HA -0.070 4.265 4.340 -0.009 0.000 0.208 162 L C 2.422 179.177 176.870 -0.192 0.000 1.077 162 L CA 2.421 57.176 54.840 -0.141 0.000 0.747 162 L CB -0.953 41.042 42.059 -0.107 0.000 0.896 162 L HN 0.200 nan 8.230 nan 0.000 0.432 163 A N -0.406 122.212 122.820 -0.337 0.000 1.933 163 A HA -0.067 4.248 4.320 -0.009 0.000 0.218 163 A C 2.445 179.921 177.584 -0.180 0.000 1.175 163 A CA 1.748 53.593 52.037 -0.320 0.000 0.628 163 A CB -1.148 17.526 19.000 -0.545 0.000 0.814 163 A HN 0.599 nan 8.150 nan 0.000 0.444 164 A N 0.182 122.910 122.820 -0.154 0.000 1.930 164 A HA -0.113 4.201 4.320 -0.009 0.000 0.217 164 A C 2.060 179.607 177.584 -0.061 0.000 1.175 164 A CA 1.572 53.557 52.037 -0.086 0.000 0.627 164 A CB -0.312 18.647 19.000 -0.068 0.000 0.815 164 A HN 0.481 nan 8.150 nan 0.000 0.443 165 K N -0.100 120.260 120.400 -0.067 0.000 2.148 165 K HA -0.024 4.290 4.320 -0.009 0.000 0.204 165 K C 1.892 178.468 176.600 -0.039 0.000 1.050 165 K CA 1.237 57.497 56.287 -0.045 0.000 0.942 165 K CB -0.767 31.708 32.500 -0.042 0.000 0.724 165 K HN 0.332 nan 8.250 nan 0.000 0.446 166 V N 2.025 121.907 119.914 -0.054 0.000 2.295 166 V HA -0.226 3.889 4.120 -0.009 0.000 0.246 166 V C 2.383 178.459 176.094 -0.030 0.000 1.049 166 V CA 1.337 63.613 62.300 -0.041 0.000 1.024 166 V CB -0.471 31.320 31.823 -0.053 0.000 0.648 166 V HN 0.125 nan 8.190 nan 0.000 0.447 167 L N 0.835 122.037 121.223 -0.036 0.000 2.046 167 L HA -0.165 4.169 4.340 -0.009 0.000 0.208 167 L C 2.229 179.094 176.870 -0.010 0.000 1.077 167 L CA 2.254 57.081 54.840 -0.022 0.000 0.747 167 L CB -0.946 41.097 42.059 -0.027 0.000 0.896 167 L HN 0.455 nan 8.230 nan 0.000 0.432 168 N N -0.916 117.779 118.700 -0.009 0.000 2.205 168 N HA -0.220 4.515 4.740 -0.009 0.000 0.186 168 N C 1.689 177.202 175.510 0.004 0.000 1.015 168 N CA 1.262 54.313 53.050 0.003 0.000 0.862 168 N CB -0.215 38.274 38.487 0.004 0.000 0.986 168 N HN 0.235 nan 8.380 nan 0.000 0.429 169 L N -0.208 121.013 121.223 -0.002 0.000 2.131 169 L HA -0.094 4.241 4.340 -0.009 0.000 0.210 169 L C 2.145 179.016 176.870 0.001 0.000 1.092 169 L CA 1.263 56.103 54.840 -0.001 0.000 0.759 169 L CB -0.563 41.493 42.059 -0.005 0.000 0.903 169 L HN 0.372 nan 8.230 nan 0.000 0.435 170 V N -5.684 114.230 119.914 0.001 0.000 3.048 170 V HA 0.215 4.330 4.120 -0.009 0.000 0.241 170 V C 0.817 176.914 176.094 0.006 0.000 1.129 170 V CA -0.000 62.301 62.300 0.003 0.000 1.128 170 V CB 0.370 32.193 31.823 0.001 0.000 0.849 170 V HN 0.021 nan 8.190 nan 0.000 0.475 171 L N 2.615 123.842 121.223 0.007 0.000 2.637 171 L HA 0.482 4.816 4.340 -0.009 0.000 0.241 171 L C -1.757 175.123 176.870 0.016 0.000 1.398 171 L CA -1.460 53.386 54.840 0.010 0.000 0.895 171 L CB 0.609 42.674 42.059 0.009 0.000 1.183 171 L HN 0.192 nan 8.230 nan 0.000 0.497 172 P HA -0.125 nan 4.420 nan 0.000 0.218 172 P C 0.570 177.894 177.300 0.040 0.000 1.148 172 P CA 1.293 64.411 63.100 0.031 0.000 0.822 172 P CB 0.383 32.102 31.700 0.031 0.000 0.784 173 N N -0.676 118.043 118.700 0.031 0.000 2.268 173 N HA 0.088 4.822 4.740 -0.009 0.000 0.204 173 N C 0.246 175.772 175.510 0.026 0.000 1.124 173 N CA -0.478 52.590 53.050 0.031 0.000 0.838 173 N CB -0.277 38.222 38.487 0.020 0.000 0.994 173 N HN 0.039 nan 8.380 nan 0.000 0.489 174 L N 1.410 122.648 121.223 0.025 0.000 2.513 174 L HA 0.074 4.408 4.340 -0.009 0.000 0.272 174 L C 0.386 177.273 176.870 0.029 0.000 1.187 174 L CA 0.197 55.051 54.840 0.022 0.000 0.895 174 L CB 0.471 42.541 42.059 0.018 0.000 1.147 174 L HN -0.100 nan 8.230 nan 0.000 0.483 175 S N 4.700 120.415 115.700 0.026 0.000 2.481 175 S HA 0.194 4.658 4.470 -0.009 0.000 0.276 175 S C 1.020 175.639 174.600 0.032 0.000 1.247 175 S CA -0.761 57.457 58.200 0.031 0.000 1.053 175 S CB 0.257 63.471 63.200 0.024 0.000 0.925 175 S HN 0.613 nan 8.310 nan 0.000 0.491 176 L N 4.983 126.230 121.223 0.040 0.000 2.700 176 L HA 0.278 4.612 4.340 -0.009 0.000 0.240 176 L C 1.478 178.367 176.870 0.030 0.000 1.162 176 L CA 1.051 55.911 54.840 0.035 0.000 0.874 176 L CB -2.009 40.075 42.059 0.040 0.000 1.001 176 L HN 1.008 nan 8.230 nan 0.000 0.447 177 G N -0.282 108.536 108.800 0.030 0.000 2.907 177 G HA2 -0.070 3.885 3.960 -0.009 0.000 0.686 177 G HA3 -0.070 3.885 3.960 -0.009 0.000 0.686 177 G C -2.690 172.228 174.900 0.030 0.000 1.115 177 G CA -0.983 44.133 45.100 0.026 0.000 0.760 177 G HN 0.014 nan 8.290 nan 0.000 0.620 178 P HA 0.568 nan 4.420 nan 0.000 0.274 178 P C 0.146 177.466 177.300 0.033 0.000 1.237 178 P CA -0.584 62.540 63.100 0.040 0.000 0.793 178 P CB 1.073 32.798 31.700 0.041 0.000 0.977 179 I N 1.094 121.688 120.570 0.040 0.000 2.834 179 I HA 0.160 4.325 4.170 -0.009 0.000 0.305 179 I C 0.247 176.372 176.117 0.013 0.000 1.008 179 I CA -0.409 60.900 61.300 0.015 0.000 1.273 179 I CB 0.463 38.464 38.000 0.001 0.000 1.432 179 I HN 0.233 nan 8.210 nan 0.000 0.557 180 D N 1.887 122.278 120.400 -0.015 0.000 2.339 180 D HA 0.129 4.763 4.640 -0.009 0.000 0.241 180 D C 0.743 177.021 176.300 -0.036 0.000 1.183 180 D CA 0.070 54.061 54.000 -0.016 0.000 0.859 180 D CB 0.843 41.624 40.800 -0.031 0.000 1.067 180 D HN 0.486 nan 8.370 nan 0.000 0.484 181 S N 1.602 117.298 115.700 -0.008 0.000 2.555 181 S HA -0.149 4.315 4.470 -0.009 0.000 0.230 181 S C 1.782 176.339 174.600 -0.072 0.000 0.978 181 S CA 0.587 58.752 58.200 -0.058 0.000 0.934 181 S CB -0.397 62.827 63.200 0.040 0.000 0.766 181 S HN 0.433 nan 8.310 nan 0.000 0.533 182 S N 1.998 117.676 115.700 -0.037 0.000 2.474 182 S HA -0.064 4.400 4.470 -0.009 0.000 0.235 182 S C 1.832 176.385 174.600 -0.079 0.000 0.997 182 S CA 0.645 58.837 58.200 -0.015 0.000 0.949 182 S CB -0.946 62.258 63.200 0.006 0.000 0.766 182 S HN 0.807 nan 8.310 nan 0.000 0.517 183 V N -0.379 119.426 119.914 -0.180 0.000 3.141 183 V HA 0.145 4.259 4.120 -0.009 0.000 0.265 183 V C 1.996 177.958 176.094 -0.220 0.000 1.126 183 V CA 0.870 62.951 62.300 -0.364 0.000 1.141 183 V CB -1.092 30.544 31.823 -0.311 0.000 0.743 183 V HN 0.492 nan 8.190 nan 0.000 0.492 184 L N 0.608 121.775 121.223 -0.093 0.000 2.017 184 L HA 0.058 4.392 4.340 -0.009 0.000 0.208 184 L C 1.378 178.316 176.870 0.113 0.000 1.073 184 L CA 1.846 56.669 54.840 -0.028 0.000 0.745 184 L CB -0.268 41.660 42.059 -0.219 0.000 0.894 184 L HN 0.573 nan 8.230 nan 0.000 0.432 185 S N -2.144 113.673 115.700 0.196 0.000 2.543 185 S HA 0.338 4.802 4.470 -0.009 0.000 0.274 185 S C 0.219 174.950 174.600 0.218 0.000 1.149 185 S CA -0.793 57.518 58.200 0.185 0.000 0.866 185 S CB 1.482 64.676 63.200 -0.010 0.000 1.111 185 S HN 0.083 nan 8.310 nan 0.000 0.457 186 R N 1.438 121.881 120.500 -0.096 0.000 2.276 186 R HA 0.120 4.455 4.340 -0.009 0.000 0.203 186 R C 0.427 176.673 176.300 -0.090 0.000 1.017 186 R CA 0.196 56.173 56.100 -0.204 0.000 1.010 186 R CB -0.095 29.919 30.300 -0.476 0.000 0.900 186 R HN 0.479 nan 8.270 nan 0.000 0.469 187 N N 1.982 120.637 118.700 -0.075 0.000 2.415 187 N HA -0.009 4.726 4.740 -0.009 0.000 0.250 187 N C 0.288 175.782 175.510 -0.026 0.000 1.127 187 N CA 0.356 53.370 53.050 -0.061 0.000 0.945 187 N CB 0.815 39.255 38.487 -0.079 0.000 1.196 187 N HN 0.035 nan 8.380 nan 0.000 0.499 188 K N 1.586 121.978 120.400 -0.014 0.000 2.147 188 K HA -0.072 4.243 4.320 -0.009 0.000 0.205 188 K C 1.188 177.791 176.600 0.005 0.000 1.049 188 K CA 1.228 57.518 56.287 0.005 0.000 0.936 188 K CB 0.223 32.727 32.500 0.006 0.000 0.722 188 K HN 0.504 nan 8.250 nan 0.000 0.446 189 T N 1.374 115.923 114.554 -0.008 0.000 2.777 189 T HA -0.098 4.247 4.350 -0.009 0.000 0.266 189 T C 1.540 176.239 174.700 -0.001 0.000 1.040 189 T CA 1.073 63.169 62.100 -0.006 0.000 1.141 189 T CB -0.017 68.841 68.868 -0.018 0.000 0.868 189 T HN 0.193 nan 8.240 nan 0.000 0.444 190 E N 0.814 121.004 120.200 -0.016 0.000 2.106 190 E HA -0.041 4.304 4.350 -0.009 0.000 0.192 190 E C 2.475 179.092 176.600 0.029 0.000 0.984 190 E CA 0.538 56.929 56.400 -0.014 0.000 0.806 190 E CB -0.528 29.135 29.700 -0.061 0.000 0.750 190 E HN 0.315 nan 8.360 nan 0.000 0.458 191 V N 2.176 122.105 119.914 0.026 0.000 2.343 191 V HA -0.240 3.875 4.120 -0.009 0.000 0.247 191 V C 1.829 177.993 176.094 0.117 0.000 1.051 191 V CA 1.960 64.297 62.300 0.061 0.000 1.036 191 V CB -0.434 31.412 31.823 0.038 0.000 0.654 191 V HN 0.119 nan 8.190 nan 0.000 0.451 192 D N -0.163 120.279 120.400 0.070 0.000 2.144 192 D HA -0.095 4.540 4.640 -0.009 0.000 0.199 192 D C 2.067 178.406 176.300 0.065 0.000 0.984 192 D CA 1.211 55.248 54.000 0.062 0.000 0.834 192 D CB -0.103 40.717 40.800 0.033 0.000 0.955 192 D HN 0.406 nan 8.370 nan 0.000 0.465 193 I N -0.053 120.555 120.570 0.064 0.000 2.202 193 I HA -0.284 3.881 4.170 -0.009 0.000 0.242 193 I C 2.338 178.501 176.117 0.075 0.000 1.091 193 I CA 0.790 62.122 61.300 0.053 0.000 1.368 193 I CB -0.280 37.741 38.000 0.036 0.000 1.058 193 I HN -0.014 nan 8.210 nan 0.000 0.410 194 Y N 2.246 122.544 120.300 -0.004 0.000 2.151 194 Y HA -0.309 4.235 4.550 -0.010 0.000 0.284 194 Y C 2.262 178.175 175.900 0.022 0.000 1.166 194 Y CA 1.824 59.931 58.100 0.011 0.000 1.163 194 Y CB -0.306 38.160 38.460 0.010 0.000 0.974 194 Y HN 0.189 nan 8.280 nan 0.000 0.511 195 N N -0.366 118.416 118.700 0.137 0.000 2.512 195 N HA -0.079 4.656 4.740 -0.009 0.000 0.183 195 N C 0.997 176.487 175.510 -0.032 0.000 1.073 195 N CA 1.259 54.338 53.050 0.047 0.000 0.911 195 N CB -0.178 38.375 38.487 0.109 0.000 0.964 195 N HN 0.492 nan 8.380 nan 0.000 0.447 196 S N -1.592 114.088 115.700 -0.034 0.000 2.749 196 S HA 0.117 4.582 4.470 -0.009 0.000 0.246 196 S C -0.164 174.405 174.600 -0.052 0.000 1.023 196 S CA -0.721 57.456 58.200 -0.037 0.000 1.012 196 S CB 0.633 63.825 63.200 -0.013 0.000 0.942 196 S HN -0.052 nan 8.310 nan 0.000 0.531 197 D N 3.508 123.860 120.400 -0.080 0.000 2.316 197 D HA 0.299 4.934 4.640 -0.009 0.000 0.245 197 D C -1.431 174.811 176.300 -0.097 0.000 1.171 197 D CA -2.106 51.858 54.000 -0.061 0.000 0.856 197 D CB 1.793 42.582 40.800 -0.019 0.000 1.090 197 D HN 0.045 nan 8.370 nan 0.000 0.476 198 P HA -0.055 nan 4.420 nan 0.000 0.226 198 P C 1.324 178.537 177.300 -0.146 0.000 1.153 198 P CA 0.543 63.576 63.100 -0.111 0.000 0.777 198 P CB 0.407 32.045 31.700 -0.103 0.000 0.794 199 L N -1.051 120.053 121.223 -0.199 0.000 2.591 199 L HA 0.161 4.495 4.340 -0.009 0.000 0.228 199 L C 1.199 177.982 176.870 -0.144 0.000 1.133 199 L CA -0.091 54.572 54.840 -0.294 0.000 0.880 199 L CB -0.127 41.494 42.059 -0.730 0.000 1.033 199 L HN -0.117 nan 8.230 nan 0.000 0.450 200 I N -0.060 120.458 120.570 -0.087 0.000 2.353 200 I HA 0.054 4.218 4.170 -0.009 0.000 0.293 200 I C -0.141 175.912 176.117 -0.107 0.000 0.992 200 I CA -0.227 61.029 61.300 -0.073 0.000 1.268 200 I CB 1.781 39.608 38.000 -0.288 0.000 1.387 200 I HN 0.023 nan 8.210 nan 0.000 0.478 201 C N 7.676 126.938 119.300 -0.063 0.000 2.246 201 C HA 0.359 4.813 4.460 -0.009 0.000 0.329 201 C C 1.419 176.396 174.990 -0.022 0.000 1.221 201 C CA -0.460 58.517 59.018 -0.067 0.000 1.697 201 C CB -0.545 27.133 27.740 -0.103 0.000 2.312 201 C HN 0.851 nan 8.230 nan 0.000 0.509 202 R N 3.552 124.037 120.500 -0.025 0.000 2.397 202 R HA 0.247 4.581 4.340 -0.009 0.000 0.241 202 R C 1.075 177.402 176.300 0.045 0.000 0.914 202 R CA -0.068 56.058 56.100 0.043 0.000 1.071 202 R CB 0.325 30.638 30.300 0.022 0.000 1.116 202 R HN 0.772 nan 8.270 nan 0.000 0.524 203 A N 1.094 123.921 122.820 0.011 0.000 2.492 203 A HA 0.351 4.665 4.320 -0.009 0.000 0.236 203 A C 0.779 178.381 177.584 0.030 0.000 1.078 203 A CA 0.321 52.365 52.037 0.012 0.000 0.773 203 A CB -0.049 18.945 19.000 -0.010 0.000 1.023 203 A HN 0.306 nan 8.150 nan 0.000 0.504 204 G N -0.583 108.236 108.800 0.032 0.000 2.699 204 G HA2 0.399 4.354 3.960 -0.009 0.000 0.246 204 G HA3 0.399 4.354 3.960 -0.009 0.000 0.246 204 G C 0.232 175.164 174.900 0.053 0.000 1.219 204 G CA -0.710 44.417 45.100 0.045 0.000 0.866 204 G HN 0.801 nan 8.290 nan 0.000 0.572 205 L N 0.303 121.576 121.223 0.082 0.000 2.455 205 L HA 0.183 4.518 4.340 -0.009 0.000 0.272 205 L C 0.482 177.420 176.870 0.113 0.000 1.174 205 L CA 0.258 55.176 54.840 0.129 0.000 0.869 205 L CB 0.304 42.460 42.059 0.162 0.000 1.130 205 L HN 0.515 nan 8.230 nan 0.000 0.474 206 K N 3.522 123.998 120.400 0.127 0.000 2.237 206 K HA 0.127 4.441 4.320 -0.009 0.000 0.270 206 K C 1.202 177.887 176.600 0.142 0.000 1.015 206 K CA -0.689 55.665 56.287 0.112 0.000 0.949 206 K CB 1.465 34.018 32.500 0.088 0.000 0.976 206 K HN 0.473 nan 8.250 nan 0.000 0.472 207 V N 1.607 121.576 119.914 0.090 0.000 2.324 207 V HA -0.355 3.760 4.120 -0.009 0.000 0.250 207 V C 2.417 178.566 176.094 0.091 0.000 1.060 207 V CA 2.216 64.559 62.300 0.072 0.000 1.042 207 V CB -0.923 30.924 31.823 0.039 0.000 0.650 207 V HN 1.085 nan 8.190 nan 0.000 0.450 208 C N -1.077 118.289 119.300 0.111 0.000 2.425 208 C HA -0.158 4.296 4.460 -0.009 0.000 0.277 208 C C 2.466 177.570 174.990 0.191 0.000 1.280 208 C CA 0.699 59.790 59.018 0.122 0.000 1.744 208 C CB -1.610 26.199 27.740 0.115 0.000 1.989 208 C HN 0.513 nan 8.230 nan 0.000 0.491 209 F N 2.782 122.775 119.950 0.073 0.000 2.335 209 F HA 0.255 4.775 4.527 -0.012 0.000 0.296 209 F C 2.391 178.254 175.800 0.104 0.000 1.091 209 F CA 1.069 59.141 58.000 0.119 0.000 1.399 209 F CB -0.733 38.353 39.000 0.143 0.000 1.067 209 F HN 0.259 nan 8.300 nan 0.000 0.520 210 G N 1.078 109.981 108.800 0.172 0.000 2.476 210 G HA2 -0.290 3.664 3.960 -0.009 0.000 0.218 210 G HA3 -0.290 3.664 3.960 -0.009 0.000 0.218 210 G C 1.827 176.707 174.900 -0.034 0.000 1.164 210 G CA 1.447 46.577 45.100 0.050 0.000 0.768 210 G HN 0.440 nan 8.290 nan 0.000 0.560 211 I N 0.299 120.860 120.570 -0.015 0.000 2.226 211 I HA -0.187 3.977 4.170 -0.009 0.000 0.245 211 I C 2.973 179.040 176.117 -0.083 0.000 1.100 211 I CA 0.988 62.262 61.300 -0.043 0.000 1.374 211 I CB -0.168 37.823 38.000 -0.016 0.000 1.057 211 I HN 0.135 nan 8.210 nan 0.000 0.413 212 Q N 0.447 120.189 119.800 -0.096 0.000 2.170 212 Q HA -0.113 4.222 4.340 -0.009 0.000 0.203 212 Q C 2.353 178.192 176.000 -0.269 0.000 0.976 212 Q CA 1.382 57.111 55.803 -0.123 0.000 0.858 212 Q CB -0.326 28.365 28.738 -0.078 0.000 0.907 212 Q HN 0.563 nan 8.270 nan 0.000 0.433 213 L N -0.324 120.691 121.223 -0.346 0.000 2.156 213 L HA -0.148 4.187 4.340 -0.009 0.000 0.208 213 L C 2.149 178.831 176.870 -0.314 0.000 1.095 213 L CA 0.271 54.878 54.840 -0.389 0.000 0.770 213 L CB -0.362 41.537 42.059 -0.266 0.000 0.914 213 L HN 0.176 nan 8.230 nan 0.000 0.439 214 L N 0.235 121.334 121.223 -0.207 0.000 2.056 214 L HA -0.174 4.161 4.340 -0.009 0.000 0.207 214 L C 2.284 179.043 176.870 -0.185 0.000 1.078 214 L CA 1.585 56.328 54.840 -0.161 0.000 0.749 214 L CB -0.917 41.079 42.059 -0.104 0.000 0.901 214 L HN 0.256 nan 8.230 nan 0.000 0.433 215 N N -0.332 118.252 118.700 -0.193 0.000 2.166 215 N HA -0.140 4.595 4.740 -0.009 0.000 0.186 215 N C 1.822 177.168 175.510 -0.274 0.000 1.019 215 N CA 1.462 54.410 53.050 -0.171 0.000 0.856 215 N CB -0.315 38.109 38.487 -0.105 0.000 0.993 215 N HN 0.410 nan 8.380 nan 0.000 0.426 216 A N 0.505 122.998 122.820 -0.545 0.000 1.902 216 A HA -0.061 4.253 4.320 -0.009 0.000 0.217 216 A C 2.513 179.853 177.584 -0.408 0.000 1.181 216 A CA 1.191 52.741 52.037 -0.812 0.000 0.623 216 A CB -0.773 17.146 19.000 -1.801 0.000 0.818 216 A HN 0.108 nan 8.150 nan 0.000 0.443 217 V N -0.315 119.409 119.914 -0.316 0.000 2.407 217 V HA -0.195 3.920 4.120 -0.009 0.000 0.248 217 V C 2.862 178.874 176.094 -0.136 0.000 1.055 217 V CA 2.316 64.499 62.300 -0.194 0.000 1.049 217 V CB -0.434 31.294 31.823 -0.158 0.000 0.662 217 V HN 0.698 nan 8.190 nan 0.000 0.455 218 S N -0.398 115.224 115.700 -0.130 0.000 2.383 218 S HA -0.173 4.292 4.470 -0.009 0.000 0.227 218 S C 2.152 176.711 174.600 -0.069 0.000 1.026 218 S CA 1.325 59.474 58.200 -0.085 0.000 0.981 218 S CB -0.205 62.949 63.200 -0.076 0.000 0.818 218 S HN 0.577 nan 8.310 nan 0.000 0.472 219 R N 0.168 120.621 120.500 -0.079 0.000 2.092 219 R HA 0.006 4.340 4.340 -0.009 0.000 0.231 219 R C 2.260 178.537 176.300 -0.040 0.000 1.119 219 R CA 1.369 57.443 56.100 -0.042 0.000 0.970 219 R CB -0.578 29.710 30.300 -0.019 0.000 0.864 219 R HN 0.305 nan 8.270 nan 0.000 0.440 220 V N 1.316 121.188 119.914 -0.071 0.000 2.295 220 V HA -0.287 3.827 4.120 -0.009 0.000 0.246 220 V C 2.362 178.428 176.094 -0.048 0.000 1.049 220 V CA 2.159 64.420 62.300 -0.064 0.000 1.024 220 V CB -0.483 31.283 31.823 -0.094 0.000 0.648 220 V HN 0.420 nan 8.190 nan 0.000 0.447 221 E N 0.039 120.210 120.200 -0.048 0.000 2.085 221 E HA -0.270 4.074 4.350 -0.009 0.000 0.194 221 E C 2.398 178.988 176.600 -0.017 0.000 0.994 221 E CA 1.523 57.905 56.400 -0.031 0.000 0.801 221 E CB -0.101 29.580 29.700 -0.031 0.000 0.743 221 E HN 0.501 nan 8.360 nan 0.000 0.453 222 R N -0.403 120.087 120.500 -0.017 0.000 2.115 222 R HA 0.005 4.340 4.340 -0.009 0.000 0.226 222 R C 2.298 178.600 176.300 0.003 0.000 1.100 222 R CA 0.859 56.956 56.100 -0.005 0.000 0.980 222 R CB -0.093 30.203 30.300 -0.006 0.000 0.875 222 R HN 0.185 nan 8.270 nan 0.000 0.445 223 A N 1.033 123.853 122.820 0.000 0.000 2.014 223 A HA -0.057 4.257 4.320 -0.009 0.000 0.218 223 A C 2.054 179.646 177.584 0.014 0.000 1.163 223 A CA 0.711 52.754 52.037 0.010 0.000 0.652 223 A CB -0.344 18.661 19.000 0.008 0.000 0.808 223 A HN 0.160 nan 8.150 nan 0.000 0.449 224 L N -0.482 120.744 121.223 0.004 0.000 2.021 224 L HA -0.177 4.158 4.340 -0.009 0.000 0.215 224 L C -0.494 176.400 176.870 0.040 0.000 1.074 224 L CA 1.814 56.663 54.840 0.015 0.000 0.760 224 L CB -1.703 40.361 42.059 0.008 0.000 0.889 224 L HN 0.217 nan 8.230 nan 0.000 0.433 225 P HA -0.180 nan 4.420 nan 0.000 0.223 225 P C 0.830 178.158 177.300 0.047 0.000 1.144 225 P CA 1.421 64.546 63.100 0.041 0.000 0.783 225 P CB -0.063 31.655 31.700 0.030 0.000 0.771 226 K N -1.658 118.770 120.400 0.047 0.000 2.373 226 K HA 0.164 4.478 4.320 -0.009 0.000 0.202 226 K C 0.176 176.817 176.600 0.069 0.000 1.025 226 K CA -0.286 56.033 56.287 0.052 0.000 1.115 226 K CB -0.167 32.360 32.500 0.045 0.000 0.858 226 K HN -0.032 nan 8.250 nan 0.000 0.525 227 L N 2.661 123.931 121.223 0.078 0.000 2.278 227 L HA 0.210 4.544 4.340 -0.009 0.000 0.287 227 L C 0.493 177.447 176.870 0.140 0.000 1.072 227 L CA 0.472 55.372 54.840 0.100 0.000 0.819 227 L CB 1.403 43.510 42.059 0.080 0.000 1.176 227 L HN 0.377 nan 8.230 nan 0.000 0.435 228 T N 1.200 115.838 114.554 0.141 0.000 3.040 228 T HA 0.160 4.505 4.350 -0.009 0.000 0.266 228 T C 0.542 175.341 174.700 0.164 0.000 1.005 228 T CA 0.128 62.311 62.100 0.139 0.000 0.906 228 T CB -0.108 68.820 68.868 0.100 0.000 1.082 228 T HN 0.304 nan 8.240 nan 0.000 0.531 229 V N 3.702 123.740 119.914 0.208 0.000 2.740 229 V HA 0.313 4.427 4.120 -0.009 0.000 0.303 229 V C -2.401 173.868 176.094 0.293 0.000 1.054 229 V CA -1.947 60.493 62.300 0.233 0.000 1.106 229 V CB 0.920 32.889 31.823 0.244 0.000 0.957 229 V HN 0.200 nan 8.190 nan 0.000 0.486 230 P HA 0.257 nan 4.420 nan 0.000 0.268 230 P C -1.220 176.406 177.300 0.543 0.000 1.204 230 P CA 0.436 63.714 63.100 0.297 0.000 0.768 230 P CB 0.113 31.965 31.700 0.254 0.000 0.842 231 F N 1.768 121.956 119.950 0.396 0.000 2.608 231 F HA 0.665 5.187 4.527 -0.008 0.000 0.309 231 F C -1.959 173.776 175.800 -0.109 0.000 1.103 231 F CA -1.677 56.394 58.000 0.118 0.000 0.954 231 F CB 1.066 40.069 39.000 0.004 0.000 1.267 231 F HN 0.058 nan 8.300 nan 0.000 0.444 232 L N 4.588 125.514 121.223 -0.496 0.000 2.307 232 L HA 0.761 5.096 4.340 -0.009 0.000 0.284 232 L C -1.635 175.136 176.870 -0.166 0.000 1.023 232 L CA -0.808 53.681 54.840 -0.586 0.000 0.810 232 L CB 1.517 42.713 42.059 -1.439 0.000 1.231 232 L HN 0.834 nan 8.230 nan 0.000 0.423 233 L N 6.247 127.479 121.223 0.015 0.000 2.356 233 L HA 0.670 5.004 4.340 -0.009 0.000 0.277 233 L C -1.682 175.190 176.870 0.005 0.000 0.996 233 L CA -0.231 54.624 54.840 0.025 0.000 0.822 233 L CB 1.507 43.642 42.059 0.128 0.000 1.256 233 L HN 0.600 nan 8.230 nan 0.000 0.413 234 L N 4.876 126.101 121.223 0.004 0.000 2.356 234 L HA 0.739 5.073 4.340 -0.009 0.000 0.277 234 L C -0.872 176.054 176.870 0.094 0.000 0.996 234 L CA -0.591 54.307 54.840 0.097 0.000 0.822 234 L CB 1.893 44.016 42.059 0.107 0.000 1.256 234 L HN 0.652 nan 8.230 nan 0.000 0.413 235 Q N 1.659 121.551 119.800 0.154 0.000 2.309 235 Q HA 0.647 4.982 4.340 -0.009 0.000 0.273 235 Q C -0.849 175.254 176.000 0.171 0.000 1.040 235 Q CA -0.359 55.502 55.803 0.097 0.000 0.834 235 Q CB 2.458 31.184 28.738 -0.019 0.000 1.345 235 Q HN 0.689 nan 8.270 nan 0.000 0.414 236 G N 0.838 109.728 108.800 0.149 0.000 2.400 236 G HA2 0.413 4.368 3.960 -0.009 0.000 0.301 236 G HA3 0.413 4.368 3.960 -0.009 0.000 0.301 236 G C 0.511 175.495 174.900 0.139 0.000 1.154 236 G CA -0.043 45.161 45.100 0.174 0.000 0.852 236 G HN 0.801 nan 8.290 nan 0.000 0.511 237 S N 0.603 116.387 115.700 0.140 0.000 2.470 237 S HA 0.163 4.628 4.470 -0.009 0.000 0.225 237 S C 1.628 176.307 174.600 0.133 0.000 1.006 237 S CA 0.838 59.110 58.200 0.121 0.000 0.934 237 S CB 0.318 63.588 63.200 0.118 0.000 0.778 237 S HN 0.986 nan 8.310 nan 0.000 0.517 238 A N 1.360 124.286 122.820 0.177 0.000 2.842 238 A HA 0.357 4.672 4.320 -0.009 0.000 0.298 238 A C 0.038 177.742 177.584 0.199 0.000 1.293 238 A CA -0.426 51.734 52.037 0.206 0.000 0.959 238 A CB -0.255 18.925 19.000 0.299 0.000 1.119 238 A HN 0.368 nan 8.150 nan 0.000 0.564 239 D N 0.492 120.981 120.400 0.148 0.000 2.325 239 D HA 0.182 4.816 4.640 -0.009 0.000 0.251 239 D C 0.932 177.235 176.300 0.006 0.000 1.196 239 D CA -0.077 53.992 54.000 0.114 0.000 0.866 239 D CB 0.647 41.550 40.800 0.172 0.000 1.101 239 D HN 0.336 nan 8.370 nan 0.000 0.476 240 R N 2.860 123.308 120.500 -0.086 0.000 2.297 240 R HA 0.159 4.494 4.340 -0.009 0.000 0.197 240 R C 1.393 177.607 176.300 -0.143 0.000 0.943 240 R CA 0.266 56.295 56.100 -0.118 0.000 1.038 240 R CB 0.540 30.740 30.300 -0.166 0.000 0.957 240 R HN 0.451 nan 8.270 nan 0.000 0.484 241 L N -1.157 119.936 121.223 -0.216 0.000 2.362 241 L HA 0.152 4.487 4.340 -0.009 0.000 0.204 241 L C 0.443 177.178 176.870 -0.224 0.000 1.060 241 L CA 0.256 54.902 54.840 -0.323 0.000 0.827 241 L CB 0.532 42.144 42.059 -0.746 0.000 1.027 241 L HN 0.033 nan 8.230 nan 0.000 0.474 242 C N 0.964 120.188 119.300 -0.127 0.000 2.386 242 C HA 0.296 4.750 4.460 -0.009 0.000 0.318 242 C C -0.046 174.954 174.990 0.016 0.000 1.128 242 C CA -1.354 57.657 59.018 -0.012 0.000 1.438 242 C CB 0.116 27.912 27.740 0.094 0.000 1.987 242 C HN 0.234 nan 8.230 nan 0.000 0.426 243 D N 1.799 122.195 120.400 -0.006 0.000 2.455 243 D HA 0.006 4.641 4.640 -0.009 0.000 0.241 243 D C 1.481 177.783 176.300 0.004 0.000 1.138 243 D CA 0.536 54.541 54.000 0.009 0.000 0.877 243 D CB 1.170 41.976 40.800 0.009 0.000 1.187 243 D HN 0.628 nan 8.370 nan 0.000 0.451 244 S N 3.829 119.535 115.700 0.010 0.000 2.419 244 S HA -0.292 4.173 4.470 -0.009 0.000 0.235 244 S C 1.680 176.212 174.600 -0.115 0.000 1.019 244 S CA 1.421 59.575 58.200 -0.076 0.000 0.982 244 S CB -0.478 62.691 63.200 -0.052 0.000 0.789 244 S HN 0.729 nan 8.310 nan 0.000 0.490 245 K N 1.320 121.764 120.400 0.072 0.000 2.211 245 K HA -0.040 4.274 4.320 -0.009 0.000 0.204 245 K C 2.167 178.817 176.600 0.084 0.000 1.047 245 K CA 1.529 57.928 56.287 0.187 0.000 0.935 245 K CB -1.204 31.392 32.500 0.160 0.000 0.728 245 K HN 0.413 nan 8.250 nan 0.000 0.452 246 G N 1.219 110.021 108.800 0.003 0.000 2.422 246 G HA2 -0.209 3.745 3.960 -0.009 0.000 0.218 246 G HA3 -0.209 3.745 3.960 -0.009 0.000 0.218 246 G C 1.717 176.583 174.900 -0.057 0.000 1.146 246 G CA 0.817 45.905 45.100 -0.019 0.000 0.769 246 G HN 0.473 nan 8.290 nan 0.000 0.547 247 A N 0.182 122.917 122.820 -0.141 0.000 1.933 247 A HA 0.016 4.331 4.320 -0.009 0.000 0.218 247 A C 2.177 179.683 177.584 -0.131 0.000 1.175 247 A CA 1.410 53.336 52.037 -0.186 0.000 0.628 247 A CB -0.599 18.219 19.000 -0.303 0.000 0.814 247 A HN 0.488 nan 8.150 nan 0.000 0.444 248 Y N -0.403 119.921 120.300 0.040 0.000 2.200 248 Y HA -0.091 4.454 4.550 -0.009 0.000 0.290 248 Y C 2.227 178.154 175.900 0.045 0.000 1.137 248 Y CA 0.954 59.081 58.100 0.045 0.000 1.163 248 Y CB -0.335 38.146 38.460 0.035 0.000 0.988 248 Y HN 0.166 nan 8.280 nan 0.000 0.518 249 L N -0.711 120.616 121.223 0.172 0.000 2.079 249 L HA -0.244 4.091 4.340 -0.009 0.000 0.210 249 L C 2.354 179.271 176.870 0.079 0.000 1.081 249 L CA 0.784 55.687 54.840 0.105 0.000 0.752 249 L CB -0.465 41.634 42.059 0.066 0.000 0.896 249 L HN 0.287 nan 8.230 nan 0.000 0.433 250 L N -1.113 120.140 121.223 0.049 0.000 2.093 250 L HA -0.178 4.156 4.340 -0.009 0.000 0.208 250 L C 2.376 179.335 176.870 0.149 0.000 1.085 250 L CA 1.767 56.622 54.840 0.024 0.000 0.755 250 L CB -0.432 41.575 42.059 -0.087 0.000 0.904 250 L HN 0.173 nan 8.230 nan 0.000 0.435 251 M N -0.734 118.984 119.600 0.197 0.000 2.175 251 M HA -0.177 4.297 4.480 -0.009 0.000 0.264 251 M C 2.212 178.630 176.300 0.197 0.000 1.063 251 M CA 1.434 56.894 55.300 0.267 0.000 1.119 251 M CB -0.952 31.783 32.600 0.224 0.000 1.377 251 M HN 0.430 nan 8.290 nan 0.000 0.415 252 E N -0.092 120.200 120.200 0.154 0.000 2.112 252 E HA -0.069 4.275 4.350 -0.009 0.000 0.190 252 E C 1.952 178.612 176.600 0.099 0.000 0.979 252 E CA 0.678 57.146 56.400 0.113 0.000 0.814 252 E CB 0.272 30.029 29.700 0.095 0.000 0.762 252 E HN 0.428 nan 8.360 nan 0.000 0.460 253 L N 0.311 121.593 121.223 0.098 0.000 2.463 253 L HA 0.235 4.569 4.340 -0.009 0.000 0.219 253 L C 1.059 177.985 176.870 0.093 0.000 1.088 253 L CA -0.252 54.634 54.840 0.076 0.000 0.849 253 L CB 0.176 42.267 42.059 0.053 0.000 1.012 253 L HN -0.019 nan 8.230 nan 0.000 0.468 254 A N 0.270 123.174 122.820 0.141 0.000 2.445 254 A HA 0.120 4.435 4.320 -0.009 0.000 0.242 254 A C 0.858 178.540 177.584 0.162 0.000 1.075 254 A CA 0.023 52.172 52.037 0.186 0.000 0.777 254 A CB 0.311 19.535 19.000 0.373 0.000 1.013 254 A HN 0.070 nan 8.150 nan 0.000 0.493 255 K N 1.175 121.660 120.400 0.141 0.000 2.358 255 K HA 0.126 4.441 4.320 -0.009 0.000 0.197 255 K C 0.219 176.876 176.600 0.095 0.000 1.025 255 K CA 0.164 56.510 56.287 0.099 0.000 1.104 255 K CB 0.058 32.604 32.500 0.076 0.000 0.855 255 K HN 0.609 nan 8.250 nan 0.000 0.531 256 S N 2.375 118.156 115.700 0.135 0.000 2.552 256 S HA 0.008 4.473 4.470 -0.009 0.000 0.289 256 S C 1.244 175.848 174.600 0.007 0.000 1.304 256 S CA -0.054 58.196 58.200 0.083 0.000 1.063 256 S CB 0.825 64.076 63.200 0.085 0.000 0.848 256 S HN 0.176 nan 8.310 nan 0.000 0.499 257 Q N 1.032 120.835 119.800 0.006 0.000 2.435 257 Q HA 0.002 4.337 4.340 -0.009 0.000 0.207 257 Q C -0.062 175.914 176.000 -0.039 0.000 0.956 257 Q CA 0.741 56.537 55.803 -0.011 0.000 0.917 257 Q CB -0.012 28.727 28.738 0.002 0.000 0.997 257 Q HN 0.631 nan 8.270 nan 0.000 0.497 258 D N 0.948 121.309 120.400 -0.066 0.000 2.378 258 D HA 0.157 4.792 4.640 -0.009 0.000 0.265 258 D C -1.219 174.974 176.300 -0.177 0.000 1.229 258 D CA -0.317 53.647 54.000 -0.059 0.000 0.914 258 D CB 0.126 40.924 40.800 -0.003 0.000 1.140 258 D HN -0.053 nan 8.370 nan 0.000 0.516 259 K N 0.780 121.016 120.400 -0.273 0.000 2.482 259 K HA 0.700 5.015 4.320 -0.009 0.000 0.251 259 K C -1.016 175.445 176.600 -0.233 0.000 0.936 259 K CA -0.861 55.057 56.287 -0.616 0.000 0.791 259 K CB 2.073 33.991 32.500 -0.971 0.000 1.213 259 K HN -0.015 nan 8.250 nan 0.000 0.428 260 T N 2.759 117.234 114.554 -0.131 0.000 2.886 260 T HA 0.446 4.791 4.350 -0.009 0.000 0.292 260 T C -1.502 173.223 174.700 0.042 0.000 1.012 260 T CA -0.764 61.346 62.100 0.017 0.000 0.982 260 T CB 1.272 70.205 68.868 0.107 0.000 1.018 260 T HN 0.556 nan 8.240 nan 0.000 0.451 261 L N 2.782 124.039 121.223 0.056 0.000 2.362 261 L HA 0.793 5.127 4.340 -0.009 0.000 0.275 261 L C -0.823 176.060 176.870 0.022 0.000 0.998 261 L CA -0.498 54.378 54.840 0.059 0.000 0.820 261 L CB 1.575 43.687 42.059 0.088 0.000 1.270 261 L HN 0.551 nan 8.230 nan 0.000 0.415 262 K N 5.383 125.782 120.400 -0.002 0.000 2.426 262 K HA 0.603 4.917 4.320 -0.009 0.000 0.254 262 K C -1.513 175.022 176.600 -0.108 0.000 0.936 262 K CA -0.624 55.614 56.287 -0.082 0.000 0.801 262 K CB 1.195 33.635 32.500 -0.100 0.000 1.139 262 K HN 0.598 nan 8.250 nan 0.000 0.424 263 I N 4.848 125.321 120.570 -0.163 0.000 2.377 263 I HA 0.223 4.387 4.170 -0.009 0.000 0.293 263 I C -0.812 175.163 176.117 -0.237 0.000 0.987 263 I CA -0.702 60.544 61.300 -0.090 0.000 1.185 263 I CB 1.093 39.096 38.000 0.005 0.000 1.341 263 I HN 0.641 nan 8.210 nan 0.000 0.455 264 Y N 3.340 123.654 120.300 0.024 0.000 2.369 264 Y HA 0.256 4.801 4.550 -0.009 0.000 0.337 264 Y C 0.600 176.514 175.900 0.022 0.000 0.961 264 Y CA -0.881 57.231 58.100 0.020 0.000 1.186 264 Y CB 0.865 39.331 38.460 0.010 0.000 1.139 264 Y HN 0.461 nan 8.280 nan 0.000 0.494 265 E N 2.088 122.355 120.200 0.112 0.000 2.328 265 E HA 0.347 4.691 4.350 -0.009 0.000 0.265 265 E C 1.077 177.721 176.600 0.073 0.000 1.057 265 E CA 0.975 57.422 56.400 0.078 0.000 0.916 265 E CB 0.157 29.883 29.700 0.043 0.000 0.993 265 E HN 0.835 nan 8.360 nan 0.000 0.446 266 G N 2.814 111.660 108.800 0.077 0.000 2.199 266 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.254 266 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.254 266 G C 0.442 175.344 174.900 0.002 0.000 0.982 266 G CA 0.116 45.245 45.100 0.048 0.000 0.632 266 G HN 0.910 nan 8.290 nan 0.000 0.529 267 A N -0.285 122.562 122.820 0.046 0.000 2.351 267 A HA 0.734 5.049 4.320 -0.009 0.000 0.257 267 A C 0.572 178.256 177.584 0.167 0.000 1.087 267 A CA -0.061 51.972 52.037 -0.006 0.000 0.798 267 A CB 0.499 19.519 19.000 0.033 0.000 1.033 267 A HN 0.459 nan 8.150 nan 0.000 0.488 268 Y N -0.579 119.734 120.300 0.022 0.000 2.803 268 Y HA 0.208 4.754 4.550 -0.008 0.000 0.427 268 Y C 1.958 177.909 175.900 0.086 0.000 1.339 268 Y CA 0.271 58.398 58.100 0.044 0.000 1.702 268 Y CB -0.743 37.730 38.460 0.021 0.000 1.659 268 Y HN 0.909 nan 8.280 nan 0.000 0.721 269 H N -0.698 118.480 119.070 0.179 0.000 2.343 269 H HA 0.124 4.675 4.556 -0.008 0.000 0.303 269 H C -0.041 175.371 175.328 0.141 0.000 1.068 269 H CA 1.176 57.299 56.048 0.125 0.000 1.359 269 H CB -0.263 29.544 29.762 0.077 0.000 1.402 269 H HN 0.077 nan 8.280 nan 0.000 0.515 270 V N 3.448 123.353 119.914 -0.015 0.000 2.222 270 V HA 0.045 4.159 4.120 -0.009 0.000 0.253 270 V C 1.310 177.193 176.094 -0.351 0.000 1.210 270 V CA 0.063 62.186 62.300 -0.295 0.000 1.079 270 V CB 0.031 31.660 31.823 -0.323 0.000 1.265 270 V HN 0.414 nan 8.190 nan 0.000 0.494 271 L N 2.412 123.495 121.223 -0.233 0.000 2.131 271 L HA -0.139 4.196 4.340 -0.009 0.000 0.210 271 L C 2.308 179.071 176.870 -0.179 0.000 1.092 271 L CA 1.660 56.379 54.840 -0.202 0.000 0.759 271 L CB -0.478 41.464 42.059 -0.194 0.000 0.903 271 L HN 0.873 nan 8.230 nan 0.000 0.435 272 H N -1.651 117.272 119.070 -0.245 0.000 2.547 272 H HA 0.100 4.650 4.556 -0.009 0.000 0.266 272 H C 0.737 176.021 175.328 -0.074 0.000 0.988 272 H CA 0.142 56.119 56.048 -0.118 0.000 1.147 272 H CB -0.092 29.547 29.762 -0.204 0.000 1.365 272 H HN 0.148 nan 8.280 nan 0.000 0.589 273 K N 0.450 120.596 120.400 -0.424 0.000 3.165 273 K HA 0.107 4.422 4.320 -0.009 0.000 0.206 273 K C -0.472 175.997 176.600 -0.218 0.000 1.123 273 K CA -0.178 55.927 56.287 -0.305 0.000 0.978 273 K CB 1.037 33.295 32.500 -0.403 0.000 0.749 273 K HN 0.220 nan 8.250 nan 0.000 0.454 274 E N 0.438 120.525 120.200 -0.189 0.000 3.029 274 E HA 0.355 4.700 4.350 -0.009 0.000 0.249 274 E C -0.414 176.102 176.600 -0.140 0.000 1.089 274 E CA -0.606 55.697 56.400 -0.162 0.000 1.089 274 E CB 0.568 30.161 29.700 -0.179 0.000 1.428 274 E HN 0.046 nan 8.360 nan 0.000 0.555 275 L N 1.565 122.705 121.223 -0.139 0.000 2.499 275 L HA 0.083 4.418 4.340 -0.009 0.000 0.281 275 L C -1.578 175.227 176.870 -0.108 0.000 1.234 275 L CA -1.020 53.751 54.840 -0.114 0.000 0.839 275 L CB 0.007 42.001 42.059 -0.108 0.000 1.104 275 L HN 0.586 nan 8.230 nan 0.000 0.500 276 P HA -0.176 nan 4.420 nan 0.000 0.218 276 P C 1.127 178.375 177.300 -0.088 0.000 1.149 276 P CA 1.200 64.238 63.100 -0.105 0.000 0.817 276 P CB 0.110 31.753 31.700 -0.095 0.000 0.785 277 E N -0.661 119.502 120.200 -0.062 0.000 2.077 277 E HA -0.118 4.227 4.350 -0.009 0.000 0.193 277 E C 1.806 178.398 176.600 -0.012 0.000 0.989 277 E CA 1.118 57.499 56.400 -0.032 0.000 0.800 277 E CB -1.326 28.364 29.700 -0.016 0.000 0.746 277 E HN 0.006 nan 8.360 nan 0.000 0.452 278 V N 1.628 121.516 119.914 -0.043 0.000 2.270 278 V HA -0.237 3.877 4.120 -0.009 0.000 0.245 278 V C 2.413 178.412 176.094 -0.157 0.000 1.043 278 V CA 2.280 64.520 62.300 -0.099 0.000 1.014 278 V CB -0.766 30.950 31.823 -0.178 0.000 0.645 278 V HN 0.403 nan 8.190 nan 0.000 0.447 279 T N 0.264 114.744 114.554 -0.124 0.000 2.708 279 T HA -0.211 4.134 4.350 -0.009 0.000 0.266 279 T C 1.682 176.371 174.700 -0.018 0.000 1.037 279 T CA 2.108 64.170 62.100 -0.064 0.000 1.146 279 T CB -0.532 68.270 68.868 -0.110 0.000 0.865 279 T HN 0.600 nan 8.240 nan 0.000 0.435 280 N N 0.715 119.362 118.700 -0.089 0.000 2.120 280 N HA -0.102 4.633 4.740 -0.009 0.000 0.188 280 N C 2.109 177.668 175.510 0.081 0.000 1.024 280 N CA 1.197 54.205 53.050 -0.070 0.000 0.852 280 N CB -0.166 38.268 38.487 -0.089 0.000 1.003 280 N HN 0.244 nan 8.380 nan 0.000 0.424 281 S N 0.453 116.213 115.700 0.099 0.000 2.368 281 S HA -0.089 4.376 4.470 -0.009 0.000 0.225 281 S C 2.010 176.770 174.600 0.268 0.000 1.030 281 S CA 0.815 59.140 58.200 0.209 0.000 0.999 281 S CB -0.358 63.014 63.200 0.288 0.000 0.844 281 S HN 0.102 nan 8.310 nan 0.000 0.459 282 V N 0.995 121.006 119.914 0.162 0.000 2.287 282 V HA -0.154 3.960 4.120 -0.009 0.000 0.248 282 V C 2.114 178.322 176.094 0.190 0.000 1.053 282 V CA 2.239 64.615 62.300 0.126 0.000 1.027 282 V CB -0.904 30.908 31.823 -0.018 0.000 0.646 282 V HN 0.567 nan 8.190 nan 0.000 0.447 283 F N -0.848 119.105 119.950 0.005 0.000 2.146 283 F HA -0.180 4.342 4.527 -0.009 0.000 0.298 283 F C 2.559 178.384 175.800 0.043 0.000 1.096 283 F CA 1.942 59.942 58.000 0.000 0.000 1.275 283 F CB -0.431 38.566 39.000 -0.005 0.000 1.008 283 F HN 0.245 nan 8.300 nan 0.000 0.480 284 H N 0.716 119.910 119.070 0.207 0.000 2.319 284 H HA -0.149 4.402 4.556 -0.009 0.000 0.299 284 H C 1.933 177.326 175.328 0.107 0.000 1.092 284 H CA 1.841 57.965 56.048 0.127 0.000 1.302 284 H CB 0.091 29.914 29.762 0.101 0.000 1.373 284 H HN 0.213 nan 8.280 nan 0.000 0.497 285 E N 0.636 120.902 120.200 0.110 0.000 2.110 285 E HA -0.122 4.222 4.350 -0.009 0.000 0.193 285 E C 2.608 179.221 176.600 0.021 0.000 0.988 285 E CA 0.725 57.160 56.400 0.060 0.000 0.804 285 E CB -0.173 29.617 29.700 0.150 0.000 0.745 285 E HN 0.601 nan 8.360 nan 0.000 0.458 286 I N 1.830 122.394 120.570 -0.010 0.000 2.252 286 I HA -0.240 3.925 4.170 -0.009 0.000 0.245 286 I C 2.491 178.595 176.117 -0.023 0.000 1.102 286 I CA 0.727 61.999 61.300 -0.046 0.000 1.385 286 I CB -0.374 37.535 38.000 -0.152 0.000 1.064 286 I HN 0.078 nan 8.210 nan 0.000 0.414 287 N N 1.574 120.237 118.700 -0.063 0.000 2.018 287 N HA -0.226 4.509 4.740 -0.009 0.000 0.196 287 N C 1.910 177.366 175.510 -0.090 0.000 1.043 287 N CA 1.994 54.996 53.050 -0.081 0.000 0.856 287 N CB -0.124 38.321 38.487 -0.070 0.000 1.042 287 N HN 0.144 nan 8.380 nan 0.000 0.423 288 M N -1.285 118.222 119.600 -0.154 0.000 2.108 288 M HA -0.175 4.299 4.480 -0.009 0.000 0.261 288 M C 2.217 178.522 176.300 0.008 0.000 1.066 288 M CA 1.105 56.340 55.300 -0.108 0.000 1.107 288 M CB -1.500 31.014 32.600 -0.144 0.000 1.356 288 M HN 0.346 nan 8.290 nan 0.000 0.406 289 W N 0.867 122.094 121.300 -0.121 0.000 2.409 289 W HA -0.105 4.550 4.660 -0.009 0.000 0.299 289 W C 2.147 178.604 176.519 -0.103 0.000 1.203 289 W CA 1.128 58.427 57.345 -0.077 0.000 1.298 289 W CB -0.071 29.359 29.460 -0.050 0.000 1.127 289 W HN -0.121 nan 8.180 nan 0.000 0.528 290 V N -0.351 119.655 119.914 0.154 0.000 2.323 290 V HA -0.273 3.841 4.120 -0.009 0.000 0.244 290 V C 2.400 178.347 176.094 -0.245 0.000 1.041 290 V CA 2.077 64.279 62.300 -0.163 0.000 1.025 290 V CB -1.134 30.540 31.823 -0.248 0.000 0.656 290 V HN 0.251 nan 8.190 nan 0.000 0.451 291 S N -0.635 114.977 115.700 -0.147 0.000 2.387 291 S HA -0.277 4.188 4.470 -0.009 0.000 0.230 291 S C 2.005 176.538 174.600 -0.111 0.000 1.035 291 S CA 1.707 59.839 58.200 -0.113 0.000 1.014 291 S CB -0.215 62.935 63.200 -0.082 0.000 0.836 291 S HN 0.636 nan 8.310 nan 0.000 0.466 292 Q N 0.053 119.764 119.800 -0.149 0.000 2.230 292 Q HA 0.079 4.414 4.340 -0.009 0.000 0.202 292 Q C 1.787 177.690 176.000 -0.163 0.000 0.963 292 Q CA 0.836 56.548 55.803 -0.152 0.000 0.866 292 Q CB -0.184 28.435 28.738 -0.198 0.000 0.931 292 Q HN 0.540 nan 8.270 nan 0.000 0.452 293 R N -0.384 119.991 120.500 -0.208 0.000 2.359 293 R HA 0.126 4.460 4.340 -0.009 0.000 0.231 293 R C 1.256 177.611 176.300 0.092 0.000 0.913 293 R CA 0.301 56.341 56.100 -0.101 0.000 1.075 293 R CB 0.505 30.696 30.300 -0.182 0.000 1.087 293 R HN 0.040 nan 8.270 nan 0.000 0.515 294 T N -0.343 114.219 114.554 0.013 0.000 3.000 294 T HA 0.140 4.485 4.350 -0.009 0.000 0.248 294 T C 1.831 176.548 174.700 0.028 0.000 1.034 294 T CA 0.592 62.728 62.100 0.059 0.000 1.060 294 T CB 0.407 69.271 68.868 -0.006 0.000 0.983 294 T HN 0.259 nan 8.240 nan 0.000 0.482 295 A N 1.673 124.489 122.820 -0.007 0.000 1.908 295 A HA -0.146 4.169 4.320 -0.009 0.000 0.218 295 A C 2.413 179.995 177.584 -0.003 0.000 1.181 295 A CA 2.203 54.234 52.037 -0.009 0.000 0.627 295 A CB -1.326 17.660 19.000 -0.024 0.000 0.818 295 A HN 0.447 nan 8.150 nan 0.000 0.445 296 T N 0.628 115.177 114.554 -0.008 0.000 2.720 296 T HA 0.114 4.458 4.350 -0.009 0.000 0.268 296 T C 1.435 176.137 174.700 0.003 0.000 1.037 296 T CA 1.001 63.095 62.100 -0.009 0.000 1.144 296 T CB -0.972 67.884 68.868 -0.021 0.000 0.864 296 T HN 1.062 nan 8.240 nan 0.000 0.444 297 A N 0.000 122.836 122.820 0.027 0.000 2.254 297 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 297 A CA 0.000 52.053 52.037 0.027 0.000 0.836 297 A CB 0.000 19.027 19.000 0.045 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486