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 2yzr_1_C DATA FIRST_RESID 15 DATA SEQUENCE MVKHGVVMDV TNVEQAQIAE EAGAVAVMAL ERVPADIRXA GGVARMSDPA DATA SEQUENCE LIEEIMDAVS IPVMAKCRIG HTTEALVLEA IGVDMIDESE VLTQADPFFH DATA SEQUENCE IYKKKFNVPF VCGARNLGEA VRRIWEGAAM IRTKGEAGTG NIVEAVRHMR DATA SEQUENCE LMNEAIAQLQ RMTDEEVYGV AKFYANRYAE LAKTVREGMG LPATVLENEP DATA SEQUENCE IYEGFTLAEI IDGLYEVLLE VKKLGRLPVV NFAAGGVATP ADAALMMQLG DATA SEQUENCE SDGVFVGSGI FKSENPLERA RAIVEATYNY DKPDIVAEVS KNLGEAMKG 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.254 176.300 -0.077 0.000 1.140 15 M CA 0.000 55.264 55.300 -0.059 0.000 0.988 15 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 16 V N 0.252 120.102 119.914 -0.106 0.000 2.686 16 V HA 0.785 4.905 4.120 -0.000 0.000 0.295 16 V C 0.441 176.475 176.094 -0.100 0.000 1.055 16 V CA 0.025 62.265 62.300 -0.099 0.000 1.050 16 V CB 1.155 32.919 31.823 -0.099 0.000 0.984 16 V HN 1.105 nan 8.190 nan 0.000 0.482 17 K N 1.607 121.952 120.400 -0.091 0.000 2.380 17 K HA 0.291 4.611 4.320 -0.000 0.000 0.198 17 K C -0.043 176.676 176.600 0.198 0.000 1.070 17 K CA 0.551 56.824 56.287 -0.024 0.000 1.040 17 K CB 0.227 32.620 32.500 -0.178 0.000 0.903 17 K HN 1.144 nan 8.250 nan 0.000 0.549 18 H N -3.739 115.539 119.070 0.348 0.000 2.902 18 H HA 0.693 5.249 4.556 -0.000 0.000 0.297 18 H C 0.358 175.782 175.328 0.159 0.000 1.406 18 H CA -1.328 54.837 56.048 0.196 0.000 1.134 18 H CB 0.257 30.078 29.762 0.098 0.000 1.833 18 H HN 0.115 nan 8.280 nan 0.000 0.527 19 G N -1.229 107.658 108.800 0.146 0.000 2.548 19 G HA2 0.143 4.103 3.960 -0.000 0.000 0.208 19 G HA3 0.143 4.103 3.960 -0.000 0.000 0.208 19 G C -1.510 173.373 174.900 -0.029 0.000 1.308 19 G CA -0.352 44.782 45.100 0.056 0.000 0.924 19 G HN 1.021 nan 8.290 nan 0.000 0.540 20 V N 0.039 119.953 119.914 0.000 0.000 2.448 20 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 20 V C 0.442 176.518 176.094 -0.030 0.000 1.025 20 V CA -0.700 61.580 62.300 -0.034 0.000 0.859 20 V CB 1.523 33.325 31.823 -0.034 0.000 0.988 20 V HN 0.929 nan 8.190 nan 0.000 0.431 21 V N 6.421 126.261 119.914 -0.124 0.000 2.370 21 V HA 0.493 4.613 4.120 -0.000 0.000 0.279 21 V C 0.066 176.150 176.094 -0.016 0.000 1.029 21 V CA -0.260 61.936 62.300 -0.173 0.000 0.870 21 V CB 1.397 32.843 31.823 -0.629 0.000 0.984 21 V HN 0.820 nan 8.190 nan 0.000 0.451 22 M N 3.394 123.031 119.600 0.063 0.000 2.436 22 M HA 0.502 4.982 4.480 -0.000 0.000 0.331 22 M C -1.051 175.365 176.300 0.194 0.000 1.135 22 M CA -0.770 54.612 55.300 0.137 0.000 0.987 22 M CB 1.789 34.470 32.600 0.136 0.000 1.687 22 M HN 0.441 nan 8.290 nan 0.000 0.445 23 D N 2.478 123.017 120.400 0.233 0.000 2.277 23 D HA 0.431 5.071 4.640 -0.000 0.000 0.249 23 D C -0.666 175.765 176.300 0.217 0.000 1.134 23 D CA -0.045 54.075 54.000 0.201 0.000 0.863 23 D CB 1.208 42.115 40.800 0.178 0.000 1.143 23 D HN 0.382 nan 8.370 nan 0.000 0.458 24 V N -0.408 119.552 119.914 0.078 0.000 2.823 24 V HA 0.714 4.834 4.120 -0.000 0.000 0.312 24 V C 0.699 176.725 176.094 -0.113 0.000 1.072 24 V CA -0.830 61.416 62.300 -0.089 0.000 0.937 24 V CB 1.731 33.512 31.823 -0.069 0.000 1.013 24 V HN 0.595 nan 8.190 nan 0.000 0.430 25 T N -1.076 113.356 114.554 -0.202 0.000 3.040 25 T HA 0.390 4.740 4.350 -0.000 0.000 0.266 25 T C 0.231 174.855 174.700 -0.127 0.000 1.005 25 T CA 0.462 62.483 62.100 -0.132 0.000 0.906 25 T CB -0.864 67.933 68.868 -0.118 0.000 1.082 25 T HN 1.248 nan 8.240 nan 0.000 0.531 26 N N -1.503 117.104 118.700 -0.155 0.000 3.227 26 N HA 0.301 5.041 4.740 -0.000 0.000 0.241 26 N C 0.287 175.733 175.510 -0.106 0.000 1.480 26 N CA -0.666 52.315 53.050 -0.115 0.000 0.886 26 N CB 0.826 39.246 38.487 -0.112 0.000 1.406 26 N HN -0.202 nan 8.380 nan 0.000 0.514 27 V N -0.212 119.659 119.914 -0.071 0.000 2.392 27 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 27 V C 2.265 178.330 176.094 -0.049 0.000 1.059 27 V CA 2.334 64.604 62.300 -0.050 0.000 1.051 27 V CB -0.840 30.963 31.823 -0.033 0.000 0.658 27 V HN 0.840 nan 8.190 nan 0.000 0.455 28 E N -0.216 119.947 120.200 -0.062 0.000 2.072 28 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 28 E C 2.295 178.863 176.600 -0.053 0.000 0.985 28 E CA 1.348 57.721 56.400 -0.045 0.000 0.801 28 E CB -0.045 29.629 29.700 -0.044 0.000 0.750 28 E HN 0.693 nan 8.360 nan 0.000 0.452 29 Q N -0.153 119.543 119.800 -0.174 0.000 2.119 29 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 29 Q C 2.192 178.169 176.000 -0.039 0.000 0.972 29 Q CA 1.123 56.738 55.803 -0.313 0.000 0.847 29 Q CB -0.092 28.048 28.738 -0.995 0.000 0.903 29 Q HN 0.293 nan 8.270 nan 0.000 0.433 30 A N 1.243 124.032 122.820 -0.052 0.000 1.902 30 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 30 A C 1.996 179.609 177.584 0.049 0.000 1.181 30 A CA 1.440 53.487 52.037 0.018 0.000 0.623 30 A CB -0.451 18.544 19.000 -0.009 0.000 0.818 30 A HN 0.324 nan 8.150 nan 0.000 0.443 31 Q N -0.632 119.187 119.800 0.031 0.000 2.124 31 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 31 Q C 2.011 178.048 176.000 0.062 0.000 0.977 31 Q CA 1.381 57.205 55.803 0.035 0.000 0.850 31 Q CB -0.277 28.473 28.738 0.020 0.000 0.901 31 Q HN 0.739 nan 8.270 nan 0.000 0.429 32 I N 0.405 121.036 120.570 0.102 0.000 2.202 32 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 32 I C 2.398 178.596 176.117 0.135 0.000 1.091 32 I CA 0.879 62.262 61.300 0.138 0.000 1.368 32 I CB -0.392 37.758 38.000 0.250 0.000 1.058 32 I HN 0.179 nan 8.210 nan 0.000 0.410 33 A N 0.367 123.303 122.820 0.194 0.000 1.883 33 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 33 A C 2.303 179.929 177.584 0.069 0.000 1.186 33 A CA 2.161 54.285 52.037 0.144 0.000 0.624 33 A CB -0.717 18.395 19.000 0.187 0.000 0.822 33 A HN 0.521 nan 8.150 nan 0.000 0.444 34 E N -0.623 119.612 120.200 0.059 0.000 2.106 34 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 34 E C 1.945 178.557 176.600 0.019 0.000 0.984 34 E CA 1.388 57.807 56.400 0.031 0.000 0.806 34 E CB -0.095 29.620 29.700 0.026 0.000 0.750 34 E HN 0.604 nan 8.360 nan 0.000 0.458 35 E N 0.488 120.703 120.200 0.026 0.000 2.106 35 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 35 E C 1.670 178.272 176.600 0.002 0.000 0.984 35 E CA 1.414 57.822 56.400 0.014 0.000 0.806 35 E CB -0.291 29.422 29.700 0.022 0.000 0.750 35 E HN 0.315 nan 8.360 nan 0.000 0.458 36 A N -0.595 122.228 122.820 0.006 0.000 2.121 36 A HA 0.231 4.551 4.320 -0.000 0.000 0.218 36 A C 1.806 179.375 177.584 -0.025 0.000 1.154 36 A CA 1.238 53.267 52.037 -0.013 0.000 0.679 36 A CB -0.601 18.386 19.000 -0.020 0.000 0.795 36 A HN 0.591 nan 8.150 nan 0.000 0.458 37 G N -2.522 106.266 108.800 -0.020 0.000 2.154 37 G HA2 0.200 4.160 3.960 -0.000 0.000 0.186 37 G HA3 0.200 4.160 3.960 -0.000 0.000 0.186 37 G C 0.361 175.247 174.900 -0.024 0.000 1.000 37 G CA 0.142 45.221 45.100 -0.035 0.000 0.664 37 G HN 1.500 nan 8.290 nan 0.000 0.513 38 A N -0.497 122.321 122.820 -0.004 0.000 2.507 38 A HA 0.607 4.927 4.320 -0.000 0.000 0.235 38 A C 1.652 179.245 177.584 0.016 0.000 1.070 38 A CA 0.863 52.904 52.037 0.007 0.000 0.768 38 A CB 1.005 20.020 19.000 0.025 0.000 1.011 38 A HN 1.363 nan 8.150 nan 0.000 0.502 39 V N 0.833 120.766 119.914 0.032 0.000 3.052 39 V HA 0.445 4.565 4.120 -0.000 0.000 0.254 39 V C 0.883 176.997 176.094 0.034 0.000 1.100 39 V CA 2.077 64.413 62.300 0.060 0.000 1.112 39 V CB -0.625 31.280 31.823 0.137 0.000 0.738 39 V HN 1.594 nan 8.190 nan 0.000 0.469 40 A N -0.968 121.861 122.820 0.015 0.000 2.566 40 A HA 0.658 4.978 4.320 -0.000 0.000 0.290 40 A C -1.135 176.459 177.584 0.017 0.000 1.071 40 A CA 0.149 52.189 52.037 0.005 0.000 0.658 40 A CB 1.446 20.433 19.000 -0.021 0.000 1.285 40 A HN 0.996 nan 8.150 nan 0.000 0.427 41 V N -1.946 117.987 119.914 0.030 0.000 3.001 41 V HA 0.929 5.048 4.120 -0.000 0.000 0.314 41 V C -0.447 175.687 176.094 0.067 0.000 1.099 41 V CA -0.794 61.541 62.300 0.058 0.000 0.989 41 V CB 1.810 33.667 31.823 0.057 0.000 1.040 41 V HN 1.370 nan 8.190 nan 0.000 0.434 42 M N 3.926 123.585 119.600 0.098 0.000 2.072 42 M HA 0.819 5.299 4.480 -0.000 0.000 0.331 42 M C -0.136 176.197 176.300 0.055 0.000 1.004 42 M CA -0.393 54.965 55.300 0.097 0.000 0.952 42 M CB 0.664 33.361 32.600 0.162 0.000 1.511 42 M HN 1.204 nan 8.290 nan 0.000 0.422 43 A N 7.268 130.101 122.820 0.022 0.000 2.309 43 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 43 A C -0.928 176.652 177.584 -0.008 0.000 1.206 43 A CA -0.531 51.505 52.037 -0.001 0.000 0.850 43 A CB -0.203 18.788 19.000 -0.014 0.000 1.118 43 A HN 1.070 nan 8.150 nan 0.000 0.523 44 L N -0.715 120.500 121.223 -0.013 0.000 2.540 44 L HA 0.563 4.903 4.340 -0.000 0.000 0.256 44 L C 0.097 176.952 176.870 -0.025 0.000 1.001 44 L CA -0.881 53.950 54.840 -0.016 0.000 0.843 44 L CB 1.495 43.551 42.059 -0.004 0.000 1.436 44 L HN 0.609 nan 8.230 nan 0.000 0.410 45 E N 0.283 120.468 120.200 -0.025 0.000 2.216 45 E HA 0.116 4.466 4.350 -0.000 0.000 0.192 45 E C -0.356 176.230 176.600 -0.024 0.000 0.988 45 E CA 0.725 57.108 56.400 -0.028 0.000 0.834 45 E CB 0.276 29.962 29.700 -0.025 0.000 0.772 45 E HN 0.442 nan 8.360 nan 0.000 0.479 46 R N 0.801 121.292 120.500 -0.014 0.000 2.522 46 R HA 0.216 4.556 4.340 -0.000 0.000 0.283 46 R C -0.632 175.673 176.300 0.008 0.000 1.074 46 R CA -0.527 55.570 56.100 -0.005 0.000 0.925 46 R CB 2.191 32.489 30.300 -0.004 0.000 1.205 46 R HN -0.069 nan 8.270 nan 0.000 0.436 47 V N 0.892 120.820 119.914 0.023 0.000 3.139 47 V HA 0.118 4.238 4.120 -0.000 0.000 0.307 47 V C -1.742 174.373 176.094 0.035 0.000 1.095 47 V CA -1.006 61.321 62.300 0.046 0.000 1.160 47 V CB 0.513 32.384 31.823 0.080 0.000 1.003 47 V HN 0.597 nan 8.190 nan 0.000 0.489 48 P HA -0.243 nan 4.420 nan 0.000 0.217 48 P C 1.766 179.080 177.300 0.023 0.000 1.158 48 P CA 2.867 65.982 63.100 0.024 0.000 0.887 48 P CB -0.100 31.616 31.700 0.027 0.000 0.792 49 A N -0.298 122.541 122.820 0.032 0.000 1.917 49 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 49 A C 2.040 179.637 177.584 0.022 0.000 1.182 49 A CA 2.339 54.393 52.037 0.028 0.000 0.633 49 A CB -1.413 17.609 19.000 0.036 0.000 0.819 49 A HN 0.157 nan 8.150 nan 0.000 0.448 50 D N -0.370 120.044 120.400 0.023 0.000 2.194 50 D HA -0.013 4.627 4.640 -0.000 0.000 0.204 50 D C 1.907 178.213 176.300 0.010 0.000 0.964 50 D CA 0.795 54.804 54.000 0.016 0.000 0.846 50 D CB -0.263 40.547 40.800 0.016 0.000 0.962 50 D HN 0.529 nan 8.370 nan 0.000 0.490 51 I N 1.516 122.091 120.570 0.009 0.000 2.264 51 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 51 I C 1.666 177.784 176.117 0.002 0.000 1.111 51 I CA 0.958 62.260 61.300 0.003 0.000 1.382 51 I CB -0.148 37.852 38.000 0.001 0.000 1.060 51 I HN 0.025 nan 8.210 nan 0.000 0.418 55 G N 0.353 109.152 108.800 -0.001 0.000 2.220 55 G HA2 0.557 4.516 3.960 -0.000 0.000 0.232 55 G HA3 0.557 4.516 3.960 -0.000 0.000 0.232 55 G C 0.279 175.177 174.900 -0.004 0.000 1.680 55 G CA 0.389 45.487 45.100 -0.003 0.000 0.922 55 G HN 1.785 nan 8.290 nan 0.000 0.723 56 G N -0.309 108.489 108.800 -0.004 0.000 2.620 56 G HA2 0.446 4.406 3.960 -0.000 0.000 0.200 56 G HA3 0.446 4.406 3.960 -0.000 0.000 0.200 56 G C 0.305 175.202 174.900 -0.006 0.000 1.710 56 G CA 0.688 45.786 45.100 -0.005 0.000 0.919 56 G HN 1.343 nan 8.290 nan 0.000 0.455 57 V N 1.695 121.607 119.914 -0.004 0.000 2.385 57 V HA 0.594 4.714 4.120 -0.000 0.000 0.269 57 V C 0.391 176.483 176.094 -0.004 0.000 1.043 57 V CA -0.642 61.656 62.300 -0.003 0.000 0.906 57 V CB 0.649 32.473 31.823 0.002 0.000 0.995 57 V HN 0.662 nan 8.190 nan 0.000 0.467 58 A N 7.047 129.863 122.820 -0.007 0.000 2.260 58 A HA 0.765 5.085 4.320 -0.000 0.000 0.308 58 A C 0.243 177.820 177.584 -0.013 0.000 1.254 58 A CA -0.555 51.476 52.037 -0.011 0.000 0.874 58 A CB 0.416 19.409 19.000 -0.012 0.000 1.153 58 A HN 0.891 nan 8.150 nan 0.000 0.527 59 R N 1.789 122.277 120.500 -0.020 0.000 3.029 59 R HA 0.575 4.915 4.340 -0.000 0.000 0.239 59 R C 0.086 176.356 176.300 -0.051 0.000 1.351 59 R CA -1.096 54.983 56.100 -0.035 0.000 1.052 59 R CB 0.931 31.210 30.300 -0.036 0.000 1.354 59 R HN 0.833 nan 8.270 nan 0.000 0.499 60 M N 1.147 120.697 119.600 -0.083 0.000 2.252 60 M HA 0.049 4.529 4.480 -0.000 0.000 0.329 60 M C -0.515 175.749 176.300 -0.061 0.000 1.101 60 M CA 0.781 56.032 55.300 -0.083 0.000 1.117 60 M CB 0.720 33.247 32.600 -0.122 0.000 1.563 60 M HN 0.493 nan 8.290 nan 0.000 0.445 61 S N 2.364 118.034 115.700 -0.050 0.000 2.614 61 S HA 0.066 4.536 4.470 -0.000 0.000 0.265 61 S C -0.450 174.127 174.600 -0.039 0.000 1.303 61 S CA -0.632 57.544 58.200 -0.039 0.000 1.000 61 S CB 0.710 63.890 63.200 -0.034 0.000 0.935 61 S HN 0.783 nan 8.310 nan 0.000 0.551 62 D N 1.344 121.725 120.400 -0.032 0.000 2.450 62 D HA 0.093 4.733 4.640 -0.000 0.000 0.247 62 D C -1.679 174.605 176.300 -0.027 0.000 1.162 62 D CA -1.683 52.300 54.000 -0.028 0.000 0.879 62 D CB 0.910 41.696 40.800 -0.023 0.000 1.163 62 D HN 0.046 nan 8.370 nan 0.000 0.472 63 P HA -0.144 nan 4.420 nan 0.000 0.217 63 P C 0.869 178.157 177.300 -0.020 0.000 1.148 63 P CA 1.745 64.831 63.100 -0.023 0.000 0.828 63 P CB 0.167 31.856 31.700 -0.018 0.000 0.783 64 A N -0.609 122.200 122.820 -0.018 0.000 1.902 64 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 64 A C 2.188 179.760 177.584 -0.020 0.000 1.181 64 A CA 1.331 53.358 52.037 -0.017 0.000 0.623 64 A CB -1.612 17.378 19.000 -0.015 0.000 0.818 64 A HN 0.215 nan 8.150 nan 0.000 0.443 65 L N -0.444 120.766 121.223 -0.023 0.000 2.056 65 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 65 L C 2.280 179.134 176.870 -0.027 0.000 1.078 65 L CA 1.483 56.307 54.840 -0.026 0.000 0.749 65 L CB -0.244 41.797 42.059 -0.029 0.000 0.901 65 L HN 0.429 nan 8.230 nan 0.000 0.433 66 I N -0.156 120.398 120.570 -0.026 0.000 2.252 66 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 66 I C 2.335 178.438 176.117 -0.022 0.000 1.102 66 I CA 1.332 62.616 61.300 -0.026 0.000 1.385 66 I CB -0.388 37.595 38.000 -0.029 0.000 1.064 66 I HN 0.316 nan 8.210 nan 0.000 0.414 67 E N 0.820 121.008 120.200 -0.020 0.000 2.150 67 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 67 E C 2.016 178.607 176.600 -0.016 0.000 0.985 67 E CA 1.009 57.399 56.400 -0.017 0.000 0.814 67 E CB -0.062 29.629 29.700 -0.015 0.000 0.752 67 E HN 0.558 nan 8.360 nan 0.000 0.466 68 E N 0.682 120.871 120.200 -0.018 0.000 2.072 68 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 68 E C 2.159 178.748 176.600 -0.019 0.000 0.985 68 E CA 0.749 57.138 56.400 -0.018 0.000 0.801 68 E CB -0.062 29.625 29.700 -0.021 0.000 0.750 68 E HN 0.294 nan 8.360 nan 0.000 0.452 69 I N 0.773 121.331 120.570 -0.021 0.000 2.315 69 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 69 I C 2.479 178.588 176.117 -0.013 0.000 1.117 69 I CA 0.993 62.281 61.300 -0.020 0.000 1.404 69 I CB -0.183 37.803 38.000 -0.022 0.000 1.071 69 I HN 0.148 nan 8.210 nan 0.000 0.419 70 M N 0.108 119.700 119.600 -0.014 0.000 2.117 70 M HA -0.231 4.249 4.480 -0.000 0.000 0.262 70 M C 1.689 177.984 176.300 -0.009 0.000 1.065 70 M CA 1.711 57.004 55.300 -0.011 0.000 1.114 70 M CB -0.444 32.148 32.600 -0.014 0.000 1.361 70 M HN 0.191 nan 8.290 nan 0.000 0.408 71 D N 0.297 120.691 120.400 -0.010 0.000 2.183 71 D HA -0.028 4.612 4.640 -0.000 0.000 0.203 71 D C 1.947 178.243 176.300 -0.007 0.000 0.969 71 D CA 1.323 55.319 54.000 -0.008 0.000 0.842 71 D CB -0.056 40.739 40.800 -0.009 0.000 0.957 71 D HN 0.334 nan 8.370 nan 0.000 0.484 72 A N 0.775 123.590 122.820 -0.008 0.000 2.067 72 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 72 A C 1.284 178.867 177.584 -0.002 0.000 1.158 72 A CA 0.843 52.876 52.037 -0.006 0.000 0.661 72 A CB -0.086 18.908 19.000 -0.010 0.000 0.801 72 A HN 0.176 nan 8.150 nan 0.000 0.452 73 V N -4.986 114.928 119.914 -0.001 0.000 3.074 73 V HA 0.688 4.808 4.120 -0.000 0.000 0.314 73 V C 0.497 176.592 176.094 0.002 0.000 1.117 73 V CA 0.057 62.359 62.300 0.003 0.000 1.014 73 V CB 1.581 33.409 31.823 0.008 0.000 1.057 73 V HN 0.005 nan 8.190 nan 0.000 0.438 74 S N 1.419 117.121 115.700 0.004 0.000 2.503 74 S HA 0.344 4.814 4.470 -0.000 0.000 0.215 74 S C 0.790 175.392 174.600 0.004 0.000 1.003 74 S CA 0.460 58.662 58.200 0.003 0.000 0.910 74 S CB -0.393 62.808 63.200 0.003 0.000 0.790 74 S HN 0.817 nan 8.310 nan 0.000 0.514 75 I N 0.148 120.722 120.570 0.006 0.000 3.021 75 I HA 0.438 4.608 4.170 -0.000 0.000 0.303 75 I C -2.905 173.214 176.117 0.003 0.000 1.044 75 I CA -2.656 58.649 61.300 0.008 0.000 1.266 75 I CB -0.253 37.755 38.000 0.014 0.000 1.447 75 I HN -0.218 nan 8.210 nan 0.000 0.593 76 P HA 0.143 nan 4.420 nan 0.000 0.267 76 P C -0.949 176.347 177.300 -0.006 0.000 1.200 76 P CA -0.076 63.019 63.100 -0.008 0.000 0.772 76 P CB 0.766 32.456 31.700 -0.016 0.000 0.855 77 V N 4.099 124.007 119.914 -0.011 0.000 2.540 77 V HA 0.428 4.548 4.120 -0.000 0.000 0.302 77 V C 0.148 176.231 176.094 -0.017 0.000 1.035 77 V CA -0.363 61.932 62.300 -0.008 0.000 0.873 77 V CB 1.473 33.289 31.823 -0.011 0.000 0.992 77 V HN 0.509 nan 8.190 nan 0.000 0.428 78 M N 3.297 122.895 119.600 -0.003 0.000 2.705 78 M HA 0.894 5.374 4.480 -0.000 0.000 0.311 78 M C -0.300 175.989 176.300 -0.020 0.000 1.214 78 M CA -0.606 54.685 55.300 -0.014 0.000 0.920 78 M CB 2.315 34.935 32.600 0.034 0.000 1.687 78 M HN 0.721 nan 8.290 nan 0.000 0.481 79 A N 1.331 124.120 122.820 -0.052 0.000 2.549 79 A HA 0.687 5.007 4.320 -0.000 0.000 0.297 79 A C -1.395 176.146 177.584 -0.072 0.000 1.061 79 A CA -0.922 51.083 52.037 -0.053 0.000 0.690 79 A CB 1.617 20.580 19.000 -0.063 0.000 1.287 79 A HN 0.792 nan 8.150 nan 0.000 0.402 80 K N 0.073 120.440 120.400 -0.055 0.000 2.118 80 K HA 0.589 4.909 4.320 -0.000 0.000 0.267 80 K C -0.433 176.131 176.600 -0.059 0.000 0.991 80 K CA -0.319 55.934 56.287 -0.056 0.000 0.916 80 K CB 1.321 33.796 32.500 -0.042 0.000 1.041 80 K HN 0.925 nan 8.250 nan 0.000 0.455 81 C N 0.178 119.451 119.300 -0.045 0.000 2.898 81 C HA 0.545 5.005 4.460 -0.000 0.000 0.304 81 C C -0.286 174.705 174.990 0.001 0.000 1.237 81 C CA -1.304 57.694 59.018 -0.034 0.000 1.529 81 C CB 1.234 28.965 27.740 -0.014 0.000 2.021 81 C HN 0.862 nan 8.230 nan 0.000 0.474 82 R N 1.640 122.150 120.500 0.017 0.000 2.694 82 R HA 0.353 4.693 4.340 -0.000 0.000 0.268 82 R C 0.291 176.621 176.300 0.049 0.000 1.061 82 R CA -0.390 55.736 56.100 0.042 0.000 1.133 82 R CB 0.338 30.695 30.300 0.094 0.000 1.020 82 R HN 0.643 nan 8.270 nan 0.000 0.475 83 I N 2.313 122.864 120.570 -0.032 0.000 2.741 83 I HA -0.098 4.072 4.170 -0.000 0.000 0.288 83 I C 1.600 177.668 176.117 -0.080 0.000 1.192 83 I CA 1.277 62.493 61.300 -0.140 0.000 1.426 83 I CB -0.125 37.691 38.000 -0.307 0.000 1.367 83 I HN 1.040 nan 8.210 nan 0.000 0.563 84 G N 5.336 114.116 108.800 -0.033 0.000 2.184 84 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 84 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 84 G C 0.602 175.569 174.900 0.111 0.000 0.975 84 G CA 0.111 45.252 45.100 0.069 0.000 0.642 84 G HN 0.772 nan 8.290 nan 0.000 0.536 85 H N 1.924 121.031 119.070 0.062 0.000 2.982 85 H HA 0.395 4.951 4.556 -0.000 0.000 0.261 85 H C 1.868 177.274 175.328 0.131 0.000 1.603 85 H CA 0.861 56.958 56.048 0.082 0.000 1.398 85 H CB -0.028 29.765 29.762 0.051 0.000 1.693 85 H HN 0.219 nan 8.280 nan 0.000 0.535 86 T N 1.518 116.256 114.554 0.306 0.000 2.720 86 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 86 T C 2.099 177.045 174.700 0.411 0.000 1.037 86 T CA 2.159 64.485 62.100 0.377 0.000 1.144 86 T CB -0.045 69.004 68.868 0.302 0.000 0.864 86 T HN 0.680 nan 8.240 nan 0.000 0.444 87 T N 0.576 115.362 114.554 0.387 0.000 2.904 87 T HA 0.020 4.370 4.350 -0.000 0.000 0.267 87 T C 1.770 176.601 174.700 0.219 0.000 1.059 87 T CA 0.896 63.173 62.100 0.294 0.000 1.137 87 T CB -0.264 68.759 68.868 0.257 0.000 0.879 87 T HN 0.419 nan 8.240 nan 0.000 0.467 88 E N 1.321 121.622 120.200 0.168 0.000 2.106 88 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 88 E C 2.600 179.225 176.600 0.042 0.000 0.984 88 E CA 0.958 57.306 56.400 -0.087 0.000 0.806 88 E CB -0.292 29.177 29.700 -0.386 0.000 0.750 88 E HN 0.678 nan 8.360 nan 0.000 0.458 89 A N 1.046 123.958 122.820 0.154 0.000 1.898 89 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 89 A C 2.153 179.916 177.584 0.298 0.000 1.181 89 A CA 0.928 53.058 52.037 0.155 0.000 0.620 89 A CB -0.600 18.504 19.000 0.173 0.000 0.819 89 A HN 0.146 nan 8.150 nan 0.000 0.442 90 L N -0.524 120.956 121.223 0.429 0.000 2.131 90 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 90 L C 2.476 179.442 176.870 0.160 0.000 1.092 90 L CA 0.810 55.849 54.840 0.331 0.000 0.759 90 L CB -0.419 41.761 42.059 0.200 0.000 0.903 90 L HN 0.255 nan 8.230 nan 0.000 0.435 91 V N -0.020 119.960 119.914 0.109 0.000 2.307 91 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 91 V C 2.332 178.442 176.094 0.027 0.000 1.045 91 V CA 1.558 63.888 62.300 0.049 0.000 1.024 91 V CB -0.277 31.557 31.823 0.019 0.000 0.651 91 V HN 0.338 nan 8.190 nan 0.000 0.449 92 L N -0.103 121.126 121.223 0.011 0.000 2.083 92 L HA -0.213 4.126 4.340 -0.000 0.000 0.209 92 L C 2.558 179.417 176.870 -0.018 0.000 1.083 92 L CA 1.974 56.797 54.840 -0.028 0.000 0.752 92 L CB -0.564 41.446 42.059 -0.081 0.000 0.899 92 L HN 0.452 nan 8.230 nan 0.000 0.433 93 E N 0.453 120.671 120.200 0.030 0.000 2.106 93 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 93 E C 2.232 178.855 176.600 0.039 0.000 0.984 93 E CA 1.031 57.463 56.400 0.054 0.000 0.806 93 E CB 0.059 29.867 29.700 0.180 0.000 0.750 93 E HN 0.451 nan 8.360 nan 0.000 0.458 94 A N 1.652 124.496 122.820 0.040 0.000 1.930 94 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 94 A C 2.202 179.791 177.584 0.009 0.000 1.175 94 A CA 1.305 53.355 52.037 0.023 0.000 0.627 94 A CB -0.764 18.250 19.000 0.023 0.000 0.815 94 A HN 0.535 nan 8.150 nan 0.000 0.443 95 I N -3.934 116.637 120.570 0.003 0.000 3.291 95 I HA 0.340 4.510 4.170 -0.000 0.000 0.279 95 I C 1.180 177.292 176.117 -0.009 0.000 1.294 95 I CA 0.747 62.043 61.300 -0.005 0.000 1.428 95 I CB -0.470 37.524 38.000 -0.011 0.000 1.070 95 I HN 0.400 nan 8.210 nan 0.000 0.478 96 G N 2.290 111.084 108.800 -0.009 0.000 2.165 96 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 96 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 96 G C 0.168 175.053 174.900 -0.025 0.000 1.035 96 G CA 0.054 45.146 45.100 -0.014 0.000 0.744 96 G HN 0.713 nan 8.290 nan 0.000 0.501 97 V N -2.633 117.257 119.914 -0.040 0.000 2.963 97 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 97 V C 1.255 177.313 176.094 -0.060 0.000 1.077 97 V CA 0.563 62.831 62.300 -0.053 0.000 1.124 97 V CB 1.082 32.859 31.823 -0.077 0.000 0.987 97 V HN 0.141 nan 8.190 nan 0.000 0.487 98 D N 1.596 121.963 120.400 -0.055 0.000 2.194 98 D HA 0.103 4.743 4.640 -0.000 0.000 0.204 98 D C 0.492 176.744 176.300 -0.080 0.000 0.964 98 D CA 1.590 55.558 54.000 -0.054 0.000 0.846 98 D CB 0.471 41.248 40.800 -0.038 0.000 0.962 98 D HN 0.685 nan 8.370 nan 0.000 0.490 99 M N 0.465 120.001 119.600 -0.106 0.000 2.365 99 M HA 0.324 4.804 4.480 -0.000 0.000 0.287 99 M C -2.064 174.104 176.300 -0.220 0.000 1.154 99 M CA -0.426 54.783 55.300 -0.152 0.000 0.941 99 M CB 2.696 35.241 32.600 -0.091 0.000 1.704 99 M HN -0.313 nan 8.290 nan 0.000 0.479 100 I N 2.768 123.091 120.570 -0.412 0.000 2.377 100 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 100 I C -0.889 175.041 176.117 -0.311 0.000 0.987 100 I CA -0.497 60.506 61.300 -0.495 0.000 1.185 100 I CB 1.608 38.987 38.000 -1.034 0.000 1.341 100 I HN 0.587 nan 8.210 nan 0.000 0.455 101 D N 6.253 126.560 120.400 -0.156 0.000 2.454 101 D HA 0.068 4.708 4.640 -0.000 0.000 0.225 101 D C -0.179 176.111 176.300 -0.016 0.000 1.081 101 D CA -0.348 53.611 54.000 -0.068 0.000 0.864 101 D CB 0.831 41.579 40.800 -0.087 0.000 1.040 101 D HN 0.452 nan 8.370 nan 0.000 0.517 102 E N 2.990 123.241 120.200 0.085 0.000 1.944 102 E HA 0.152 4.502 4.350 -0.000 0.000 0.272 102 E C -0.877 175.741 176.600 0.029 0.000 1.195 102 E CA -0.170 56.288 56.400 0.097 0.000 0.926 102 E CB 0.254 30.061 29.700 0.180 0.000 1.051 102 E HN 0.203 nan 8.360 nan 0.000 0.404 103 S N 3.129 118.821 115.700 -0.014 0.000 2.549 103 S HA 0.118 4.588 4.470 -0.000 0.000 0.297 103 S C 0.781 175.357 174.600 -0.041 0.000 1.115 103 S CA -0.816 57.359 58.200 -0.041 0.000 1.059 103 S CB 1.101 64.262 63.200 -0.066 0.000 1.046 103 S HN 0.607 nan 8.310 nan 0.000 0.506 104 E N 3.431 123.605 120.200 -0.044 0.000 2.502 104 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 104 E C 1.513 178.088 176.600 -0.041 0.000 1.062 104 E CA 0.351 56.724 56.400 -0.045 0.000 0.867 104 E CB -0.481 29.195 29.700 -0.041 0.000 0.888 104 E HN 0.414 nan 8.360 nan 0.000 0.510 105 V N 1.254 121.143 119.914 -0.042 0.000 2.548 105 V HA -0.096 4.024 4.120 -0.000 0.000 0.249 105 V C 1.623 177.701 176.094 -0.026 0.000 1.055 105 V CA 1.012 63.292 62.300 -0.032 0.000 1.065 105 V CB -0.382 31.421 31.823 -0.033 0.000 0.681 105 V HN 0.197 nan 8.190 nan 0.000 0.462 106 L N -0.489 120.717 121.223 -0.029 0.000 2.454 106 L HA 0.295 4.635 4.340 -0.000 0.000 0.256 106 L C 0.570 177.426 176.870 -0.024 0.000 1.136 106 L CA -0.353 54.474 54.840 -0.023 0.000 0.804 106 L CB 0.521 42.567 42.059 -0.022 0.000 1.181 106 L HN 0.013 nan 8.230 nan 0.000 0.469 107 T N 1.158 115.702 114.554 -0.017 0.000 2.769 107 T HA 0.027 4.377 4.350 -0.000 0.000 0.293 107 T C 0.114 174.802 174.700 -0.020 0.000 0.931 107 T CA -0.091 61.997 62.100 -0.019 0.000 1.139 107 T CB 0.395 69.257 68.868 -0.011 0.000 0.881 107 T HN 0.436 nan 8.240 nan 0.000 0.532 108 Q N 1.915 121.688 119.800 -0.045 0.000 2.304 108 Q HA 0.178 4.518 4.340 -0.000 0.000 0.301 108 Q C 0.884 176.855 176.000 -0.048 0.000 1.063 108 Q CA -0.011 55.752 55.803 -0.067 0.000 0.947 108 Q CB 0.353 29.027 28.738 -0.107 0.000 1.201 108 Q HN 0.862 nan 8.270 nan 0.000 0.389 109 A N 3.824 126.625 122.820 -0.031 0.000 2.014 109 A HA 0.054 4.374 4.320 -0.000 0.000 0.210 109 A C 0.172 177.713 177.584 -0.072 0.000 1.188 109 A CA 0.462 52.484 52.037 -0.024 0.000 0.731 109 A CB 0.518 19.535 19.000 0.029 0.000 0.858 109 A HN 0.768 nan 8.150 nan 0.000 0.464 110 D N -0.500 119.854 120.400 -0.076 0.000 2.471 110 D HA 0.296 4.936 4.640 -0.000 0.000 0.245 110 D C -2.207 173.994 176.300 -0.166 0.000 1.116 110 D CA -1.690 52.271 54.000 -0.065 0.000 0.853 110 D CB 2.073 42.905 40.800 0.054 0.000 1.123 110 D HN 0.020 nan 8.370 nan 0.000 0.540 111 P HA -0.003 nan 4.420 nan 0.000 0.233 111 P C 0.881 177.799 177.300 -0.636 0.000 1.167 111 P CA 0.423 63.208 63.100 -0.525 0.000 0.770 111 P CB 0.201 31.468 31.700 -0.722 0.000 0.837 112 F N -1.233 118.564 119.950 -0.256 0.000 2.500 112 F HA 0.288 4.815 4.527 -0.000 0.000 0.285 112 F C 1.096 176.486 175.800 -0.683 0.000 1.088 112 F CA 0.292 57.944 58.000 -0.579 0.000 1.432 112 F CB -0.223 38.250 39.000 -0.878 0.000 1.131 112 F HN -0.293 nan 8.300 nan 0.000 0.582 113 F N -1.799 118.317 119.950 0.277 0.000 2.613 113 F HA 0.486 5.013 4.527 -0.000 0.000 0.314 113 F C -0.162 175.789 175.800 0.251 0.000 1.075 113 F CA -1.626 56.552 58.000 0.297 0.000 0.945 113 F CB 0.670 39.959 39.000 0.480 0.000 1.310 113 F HN -0.310 nan 8.300 nan 0.000 0.467 114 H N 0.500 119.786 119.070 0.361 0.000 2.499 114 H HA 0.531 5.087 4.556 -0.000 0.000 0.352 114 H C -0.044 175.467 175.328 0.305 0.000 1.237 114 H CA -0.503 55.682 56.048 0.227 0.000 1.343 114 H CB 0.776 30.612 29.762 0.123 0.000 1.578 114 H HN 0.401 nan 8.280 nan 0.000 0.577 115 I N 1.290 122.017 120.570 0.261 0.000 2.813 115 I HA -0.173 3.997 4.170 -0.000 0.000 0.287 115 I C -0.026 176.208 176.117 0.196 0.000 1.196 115 I CA 0.348 61.758 61.300 0.182 0.000 1.421 115 I CB 0.212 38.188 38.000 -0.040 0.000 1.365 115 I HN 0.490 nan 8.210 nan 0.000 0.591 116 Y N 6.457 126.818 120.300 0.102 0.000 2.627 116 Y HA 0.126 4.676 4.550 -0.000 0.000 0.347 116 Y C 1.029 176.910 175.900 -0.032 0.000 1.099 116 Y CA -0.620 57.497 58.100 0.028 0.000 1.408 116 Y CB 0.048 38.458 38.460 -0.084 0.000 1.247 116 Y HN 0.465 nan 8.280 nan 0.000 0.506 117 K N 2.712 122.819 120.400 -0.488 0.000 2.280 117 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 117 K C 1.684 178.038 176.600 -0.410 0.000 1.047 117 K CA 1.167 57.032 56.287 -0.704 0.000 0.942 117 K CB 0.188 32.109 32.500 -0.965 0.000 0.739 117 K HN 0.552 nan 8.250 nan 0.000 0.457 118 K N 0.940 120.920 120.400 -0.699 0.000 2.209 118 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 118 K C 1.740 178.199 176.600 -0.237 0.000 1.048 118 K CA 1.092 57.077 56.287 -0.503 0.000 0.940 118 K CB 0.029 32.109 32.500 -0.701 0.000 0.729 118 K HN 0.092 nan 8.250 nan 0.000 0.451 119 K N -0.041 120.247 120.400 -0.187 0.000 2.288 119 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 119 K C 0.363 176.956 176.600 -0.012 0.000 1.048 119 K CA 0.507 56.775 56.287 -0.032 0.000 0.956 119 K CB 0.062 32.565 32.500 0.004 0.000 0.746 119 K HN -0.020 nan 8.250 nan 0.000 0.461 120 F N 0.659 120.599 119.950 -0.016 0.000 2.378 120 F HA 0.061 4.588 4.527 -0.000 0.000 0.319 120 F C 1.638 177.478 175.800 0.067 0.000 1.155 120 F CA -0.626 57.429 58.000 0.092 0.000 1.157 120 F CB 0.537 39.724 39.000 0.310 0.000 1.252 120 F HN -0.109 nan 8.300 nan 0.000 0.550 121 N N 0.064 118.915 118.700 0.251 0.000 2.368 121 N HA -0.027 4.713 4.740 -0.000 0.000 0.178 121 N C 0.093 175.688 175.510 0.141 0.000 1.021 121 N CA 0.365 53.498 53.050 0.139 0.000 0.875 121 N CB 0.195 38.728 38.487 0.076 0.000 1.020 121 N HN 0.266 nan 8.380 nan 0.000 0.433 122 V N 4.605 124.618 119.914 0.165 0.000 2.715 122 V HA 0.156 4.276 4.120 -0.000 0.000 0.299 122 V C -2.047 174.086 176.094 0.065 0.000 1.054 122 V CA -1.403 60.928 62.300 0.053 0.000 1.077 122 V CB 1.159 32.956 31.823 -0.042 0.000 0.972 122 V HN 0.116 nan 8.190 nan 0.000 0.484 123 P HA 0.306 nan 4.420 nan 0.000 0.277 123 P C -1.317 175.980 177.300 -0.006 0.000 1.240 123 P CA -0.158 62.984 63.100 0.069 0.000 0.798 123 P CB 0.828 32.540 31.700 0.020 0.000 0.979 124 F N 0.189 120.084 119.950 -0.091 0.000 2.538 124 F HA 0.465 4.992 4.527 -0.000 0.000 0.325 124 F C 0.305 176.057 175.800 -0.080 0.000 1.066 124 F CA -0.910 57.026 58.000 -0.106 0.000 0.946 124 F CB 1.953 40.866 39.000 -0.145 0.000 1.199 124 F HN 0.018 nan 8.300 nan 0.000 0.473 125 V N 2.670 122.649 119.914 0.109 0.000 2.540 125 V HA 0.685 4.805 4.120 -0.000 0.000 0.302 125 V C -1.228 174.888 176.094 0.035 0.000 1.035 125 V CA -0.458 61.865 62.300 0.038 0.000 0.873 125 V CB 1.158 32.979 31.823 -0.002 0.000 0.992 125 V HN 0.894 nan 8.190 nan 0.000 0.428 126 C N 4.503 123.810 119.300 0.012 0.000 2.707 126 C HA 0.863 5.323 4.460 -0.000 0.000 0.313 126 C C 0.810 175.776 174.990 -0.041 0.000 1.209 126 C CA -0.459 58.563 59.018 0.005 0.000 1.635 126 C CB 1.425 29.177 27.740 0.021 0.000 2.206 126 C HN 1.141 nan 8.230 nan 0.000 0.485 127 G N 0.632 109.403 108.800 -0.047 0.000 2.537 127 G HA2 0.652 4.612 3.960 -0.000 0.000 0.273 127 G HA3 0.652 4.612 3.960 -0.000 0.000 0.273 127 G C -0.802 174.053 174.900 -0.075 0.000 1.189 127 G CA 0.060 45.114 45.100 -0.076 0.000 0.881 127 G HN 1.397 nan 8.290 nan 0.000 0.535 128 A N 1.066 123.828 122.820 -0.097 0.000 2.513 128 A HA 0.624 4.943 4.320 -0.000 0.000 0.296 128 A C 0.393 177.879 177.584 -0.164 0.000 1.052 128 A CA -0.672 51.297 52.037 -0.113 0.000 0.714 128 A CB 1.471 20.425 19.000 -0.076 0.000 1.279 128 A HN 0.632 nan 8.150 nan 0.000 0.397 129 R N 0.557 120.926 120.500 -0.219 0.000 2.265 129 R HA 0.152 4.492 4.340 -0.000 0.000 0.194 129 R C 0.152 176.431 176.300 -0.034 0.000 0.931 129 R CA 1.300 57.175 56.100 -0.375 0.000 1.032 129 R CB 0.172 30.225 30.300 -0.412 0.000 0.980 129 R HN 0.905 nan 8.270 nan 0.000 0.497 130 N N -2.437 116.242 118.700 -0.035 0.000 3.106 130 N HA 0.016 4.756 4.740 -0.000 0.000 0.253 130 N C -0.091 175.391 175.510 -0.046 0.000 1.506 130 N CA -0.756 52.303 53.050 0.016 0.000 0.876 130 N CB 0.260 38.772 38.487 0.042 0.000 1.452 130 N HN -0.196 nan 8.380 nan 0.000 0.542 131 L N 0.199 121.412 121.223 -0.017 0.000 2.046 131 L HA 0.229 4.569 4.340 -0.000 0.000 0.208 131 L C 1.988 178.681 176.870 -0.295 0.000 1.077 131 L CA 2.550 57.363 54.840 -0.046 0.000 0.747 131 L CB -1.117 41.001 42.059 0.098 0.000 0.896 131 L HN 0.883 nan 8.230 nan 0.000 0.432 132 G N -1.185 107.258 108.800 -0.595 0.000 2.446 132 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 132 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 132 G C 1.471 176.000 174.900 -0.619 0.000 1.168 132 G CA 0.867 45.176 45.100 -1.318 0.000 0.771 132 G HN 0.526 nan 8.290 nan 0.000 0.551 133 E N 0.426 120.413 120.200 -0.355 0.000 2.077 133 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 133 E C 2.974 179.457 176.600 -0.195 0.000 0.989 133 E CA 0.705 56.952 56.400 -0.254 0.000 0.800 133 E CB -0.186 29.399 29.700 -0.192 0.000 0.746 133 E HN 0.406 nan 8.360 nan 0.000 0.452 134 A N 0.923 123.651 122.820 -0.152 0.000 1.877 134 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 134 A C 2.500 180.051 177.584 -0.055 0.000 1.186 134 A CA 1.294 53.282 52.037 -0.082 0.000 0.620 134 A CB -0.732 18.242 19.000 -0.043 0.000 0.822 134 A HN 0.124 nan 8.150 nan 0.000 0.443 135 V N -0.047 119.820 119.914 -0.079 0.000 2.343 135 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 135 V C 2.672 178.804 176.094 0.063 0.000 1.051 135 V CA 2.245 64.545 62.300 0.000 0.000 1.036 135 V CB -0.789 31.040 31.823 0.011 0.000 0.654 135 V HN 0.518 nan 8.190 nan 0.000 0.451 136 R N -0.518 119.981 120.500 -0.002 0.000 2.075 136 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 136 R C 2.531 178.919 176.300 0.147 0.000 1.126 136 R CA 1.337 57.518 56.100 0.134 0.000 0.963 136 R CB -0.308 29.977 30.300 -0.026 0.000 0.858 136 R HN 0.286 nan 8.270 nan 0.000 0.435 137 R N 0.791 121.280 120.500 -0.017 0.000 2.081 137 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 137 R C 2.068 178.371 176.300 0.004 0.000 1.131 137 R CA 1.252 57.324 56.100 -0.048 0.000 0.960 137 R CB -0.313 29.931 30.300 -0.094 0.000 0.856 137 R HN 0.198 nan 8.270 nan 0.000 0.436 138 I N -1.448 119.144 120.570 0.037 0.000 2.315 138 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 138 I C 1.895 178.049 176.117 0.062 0.000 1.117 138 I CA 1.036 62.359 61.300 0.039 0.000 1.404 138 I CB -0.304 37.729 38.000 0.054 0.000 1.071 138 I HN 0.326 nan 8.210 nan 0.000 0.419 139 W N 2.319 123.607 121.300 -0.021 0.000 2.363 139 W HA -0.184 4.476 4.660 -0.000 0.000 0.296 139 W C 2.168 178.690 176.519 0.006 0.000 1.212 139 W CA 1.345 58.678 57.345 -0.019 0.000 1.260 139 W CB -0.148 29.296 29.460 -0.026 0.000 1.131 139 W HN 0.077 nan 8.180 nan 0.000 0.530 140 E N -1.028 119.102 120.200 -0.117 0.000 2.347 140 E HA 0.072 4.422 4.350 -0.000 0.000 0.196 140 E C 1.686 178.051 176.600 -0.391 0.000 1.008 140 E CA 0.982 57.246 56.400 -0.225 0.000 0.852 140 E CB -0.283 29.453 29.700 0.061 0.000 0.783 140 E HN 0.393 nan 8.360 nan 0.000 0.505 141 G N 0.168 108.790 108.800 -0.296 0.000 2.273 141 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.162 141 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.162 141 G C 0.310 175.109 174.900 -0.168 0.000 1.006 141 G CA -0.308 44.618 45.100 -0.289 0.000 0.704 141 G HN 0.410 nan 8.290 nan 0.000 0.487 142 A N 0.497 123.246 122.820 -0.118 0.000 2.565 142 A HA 0.627 4.947 4.320 -0.000 0.000 0.237 142 A C 1.512 179.093 177.584 -0.005 0.000 1.053 142 A CA 1.481 53.498 52.037 -0.034 0.000 0.755 142 A CB 0.587 19.577 19.000 -0.017 0.000 0.980 142 A HN 1.760 nan 8.150 nan 0.000 0.506 143 A N 2.403 125.240 122.820 0.028 0.000 2.303 143 A HA 0.527 4.847 4.320 -0.000 0.000 0.217 143 A C 0.562 178.150 177.584 0.006 0.000 1.205 143 A CA 0.822 52.868 52.037 0.016 0.000 0.875 143 A CB -0.076 18.939 19.000 0.024 0.000 0.910 143 A HN 1.103 nan 8.150 nan 0.000 0.501 144 M N 0.242 119.848 119.600 0.010 0.000 2.414 144 M HA 0.495 4.975 4.480 -0.000 0.000 0.287 144 M C -2.548 173.760 176.300 0.014 0.000 1.181 144 M CA -0.604 54.694 55.300 -0.003 0.000 0.933 144 M CB 1.538 34.107 32.600 -0.051 0.000 1.732 144 M HN -0.063 nan 8.290 nan 0.000 0.486 145 I N 3.978 124.568 120.570 0.035 0.000 2.530 145 I HA 0.528 4.697 4.170 -0.000 0.000 0.297 145 I C -0.566 175.597 176.117 0.077 0.000 1.011 145 I CA -0.502 60.819 61.300 0.035 0.000 1.107 145 I CB 2.065 40.086 38.000 0.035 0.000 1.285 145 I HN 0.776 nan 8.210 nan 0.000 0.436 146 R N 2.727 123.243 120.500 0.026 0.000 2.337 146 R HA 0.518 4.858 4.340 -0.000 0.000 0.319 146 R C -0.975 175.337 176.300 0.020 0.000 0.954 146 R CA -0.490 55.644 56.100 0.056 0.000 0.840 146 R CB 0.690 30.904 30.300 -0.143 0.000 1.164 146 R HN 0.466 nan 8.270 nan 0.000 0.472 147 T N 5.032 119.630 114.554 0.073 0.000 2.775 147 T HA 0.080 4.430 4.350 -0.000 0.000 0.281 147 T C -0.177 174.550 174.700 0.045 0.000 0.908 147 T CA -0.023 62.105 62.100 0.047 0.000 1.123 147 T CB -0.015 68.903 68.868 0.083 0.000 0.879 147 T HN 0.633 nan 8.240 nan 0.000 0.547 148 K N 1.488 121.869 120.400 -0.032 0.000 2.295 148 K HA 0.814 5.134 4.320 -0.000 0.000 0.239 148 K C 0.933 177.507 176.600 -0.043 0.000 0.991 148 K CA -1.116 55.158 56.287 -0.020 0.000 0.845 148 K CB 1.642 34.103 32.500 -0.065 0.000 1.197 148 K HN 0.296 nan 8.250 nan 0.000 0.441 149 G N -0.092 108.769 108.800 0.101 0.000 2.907 149 G HA2 0.106 4.066 3.960 -0.000 0.000 0.200 149 G HA3 0.106 4.066 3.960 -0.000 0.000 0.200 149 G C -0.657 174.301 174.900 0.098 0.000 1.101 149 G CA 0.028 45.282 45.100 0.256 0.000 0.806 149 G HN 0.652 nan 8.290 nan 0.000 0.640 150 E N -0.398 119.838 120.200 0.061 0.000 3.311 150 E HA 0.437 4.787 4.350 -0.000 0.000 0.384 150 E C -0.626 175.991 176.600 0.028 0.000 0.981 150 E CA -0.491 55.929 56.400 0.032 0.000 0.754 150 E CB 0.623 30.348 29.700 0.042 0.000 1.369 150 E HN 0.425 nan 8.360 nan 0.000 0.448 151 A N 1.733 124.561 122.820 0.014 0.000 2.366 151 A HA 0.669 4.989 4.320 -0.000 0.000 0.249 151 A C 1.360 178.958 177.584 0.023 0.000 1.084 151 A CA 0.920 52.970 52.037 0.021 0.000 0.794 151 A CB 0.268 19.274 19.000 0.011 0.000 1.034 151 A HN 1.381 nan 8.150 nan 0.000 0.491 152 G N -0.526 108.293 108.800 0.031 0.000 2.253 152 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 152 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 152 G C 1.120 176.036 174.900 0.026 0.000 0.998 152 G CA 1.422 46.539 45.100 0.029 0.000 0.621 152 G HN 1.990 nan 8.290 nan 0.000 0.524 153 T N -1.869 112.700 114.554 0.026 0.000 3.014 153 T HA 0.388 4.738 4.350 -0.000 0.000 0.263 153 T C 2.658 177.372 174.700 0.023 0.000 1.078 153 T CA 1.855 63.968 62.100 0.023 0.000 1.135 153 T CB -0.102 68.780 68.868 0.023 0.000 0.895 153 T HN 2.258 nan 8.240 nan 0.000 0.480 154 G N 1.683 110.499 108.800 0.026 0.000 2.168 154 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.263 154 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.263 154 G C -0.002 174.910 174.900 0.020 0.000 0.977 154 G CA 0.182 45.296 45.100 0.023 0.000 0.659 154 G HN 0.804 nan 8.290 nan 0.000 0.533 155 N N 0.193 118.906 118.700 0.021 0.000 2.469 155 N HA 0.429 5.168 4.740 -0.000 0.000 0.253 155 N C 1.162 176.684 175.510 0.021 0.000 0.970 155 N CA -0.726 52.334 53.050 0.018 0.000 0.940 155 N CB 0.950 39.447 38.487 0.016 0.000 1.128 155 N HN 0.041 nan 8.380 nan 0.000 0.503 156 I N 4.415 124.995 120.570 0.017 0.000 2.700 156 I HA -0.120 4.050 4.170 -0.000 0.000 0.261 156 I C 1.874 178.000 176.117 0.014 0.000 1.219 156 I CA 0.707 62.018 61.300 0.019 0.000 1.463 156 I CB -0.008 38.000 38.000 0.013 0.000 1.092 156 I HN 0.467 nan 8.210 nan 0.000 0.452 157 V N 0.575 120.493 119.914 0.006 0.000 2.546 157 V HA -0.274 3.846 4.120 -0.000 0.000 0.254 157 V C 2.398 178.483 176.094 -0.016 0.000 1.076 157 V CA 1.983 64.278 62.300 -0.009 0.000 1.087 157 V CB -0.444 31.371 31.823 -0.012 0.000 0.674 157 V HN 0.456 nan 8.190 nan 0.000 0.470 158 E N 0.573 120.782 120.200 0.016 0.000 2.017 158 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 158 E C 2.339 178.997 176.600 0.098 0.000 0.997 158 E CA 1.678 58.111 56.400 0.055 0.000 0.804 158 E CB -0.846 28.908 29.700 0.090 0.000 0.757 158 E HN 0.655 nan 8.360 nan 0.000 0.448 159 A N 1.185 124.060 122.820 0.092 0.000 1.933 159 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 159 A C 2.650 180.269 177.584 0.059 0.000 1.175 159 A CA 1.564 53.662 52.037 0.102 0.000 0.628 159 A CB -0.685 18.360 19.000 0.075 0.000 0.814 159 A HN 0.130 nan 8.150 nan 0.000 0.444 160 V N 0.119 120.042 119.914 0.014 0.000 2.295 160 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 160 V C 2.628 178.695 176.094 -0.046 0.000 1.049 160 V CA 2.234 64.528 62.300 -0.010 0.000 1.024 160 V CB -0.852 30.961 31.823 -0.017 0.000 0.648 160 V HN 0.691 nan 8.190 nan 0.000 0.447 161 R N -0.598 119.832 120.500 -0.116 0.000 2.094 161 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 161 R C 2.395 178.547 176.300 -0.247 0.000 1.137 161 R CA 2.097 58.062 56.100 -0.225 0.000 0.943 161 R CB -0.389 29.683 30.300 -0.380 0.000 0.850 161 R HN 0.601 nan 8.270 nan 0.000 0.433 162 H N -0.660 118.416 119.070 0.010 0.000 2.428 162 H HA -0.053 4.503 4.556 -0.000 0.000 0.296 162 H C 2.073 177.409 175.328 0.013 0.000 1.062 162 H CA 1.106 57.160 56.048 0.010 0.000 1.350 162 H CB 0.016 29.783 29.762 0.008 0.000 1.403 162 H HN 0.223 nan 8.280 nan 0.000 0.533 163 M N 0.434 120.091 119.600 0.095 0.000 2.200 163 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 163 M C 2.109 178.431 176.300 0.037 0.000 1.066 163 M CA 0.939 56.276 55.300 0.062 0.000 1.127 163 M CB -0.305 32.319 32.600 0.039 0.000 1.379 163 M HN 0.109 nan 8.290 nan 0.000 0.420 164 R N 0.115 120.624 120.500 0.015 0.000 2.073 164 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 164 R C 2.253 178.563 176.300 0.018 0.000 1.134 164 R CA 1.202 57.305 56.100 0.006 0.000 0.952 164 R CB -1.241 29.050 30.300 -0.015 0.000 0.850 164 R HN 0.402 nan 8.270 nan 0.000 0.433 165 L N 0.195 121.432 121.223 0.023 0.000 2.042 165 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 165 L C 2.573 179.480 176.870 0.061 0.000 1.076 165 L CA 1.152 56.020 54.840 0.045 0.000 0.749 165 L CB -0.346 41.755 42.059 0.070 0.000 0.893 165 L HN 0.137 nan 8.230 nan 0.000 0.432 166 M N 0.123 119.764 119.600 0.067 0.000 2.099 166 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 166 M C 1.975 178.307 176.300 0.052 0.000 1.067 166 M CA 1.779 57.117 55.300 0.062 0.000 1.124 166 M CB -0.435 32.202 32.600 0.063 0.000 1.353 166 M HN 0.140 nan 8.290 nan 0.000 0.410 167 N N 0.033 118.758 118.700 0.042 0.000 2.084 167 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 167 N C 1.734 177.264 175.510 0.034 0.000 1.030 167 N CA 1.612 54.682 53.050 0.034 0.000 0.849 167 N CB -0.625 37.876 38.487 0.024 0.000 1.012 167 N HN 0.427 nan 8.380 nan 0.000 0.423 168 E N 1.086 121.305 120.200 0.032 0.000 2.110 168 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 168 E C 1.711 178.334 176.600 0.039 0.000 0.988 168 E CA 1.242 57.660 56.400 0.030 0.000 0.804 168 E CB -0.336 29.379 29.700 0.024 0.000 0.745 168 E HN 0.318 nan 8.360 nan 0.000 0.458 169 A N 0.356 123.208 122.820 0.053 0.000 1.898 169 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 169 A C 2.328 179.953 177.584 0.069 0.000 1.181 169 A CA 1.346 53.425 52.037 0.071 0.000 0.620 169 A CB -0.571 18.490 19.000 0.102 0.000 0.819 169 A HN 0.347 nan 8.150 nan 0.000 0.442 170 I N -0.363 120.244 120.570 0.061 0.000 2.439 170 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 170 I C 2.873 179.015 176.117 0.043 0.000 1.139 170 I CA 0.839 62.173 61.300 0.056 0.000 1.438 170 I CB -0.258 37.772 38.000 0.050 0.000 1.085 170 I HN 0.356 nan 8.210 nan 0.000 0.427 171 A N 0.281 123.123 122.820 0.036 0.000 1.898 171 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 171 A C 2.261 179.861 177.584 0.026 0.000 1.181 171 A CA 1.346 53.400 52.037 0.028 0.000 0.620 171 A CB -0.470 18.544 19.000 0.023 0.000 0.819 171 A HN 0.431 nan 8.150 nan 0.000 0.442 172 Q N -1.202 118.614 119.800 0.028 0.000 2.123 172 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 172 Q C 2.016 178.031 176.000 0.025 0.000 0.966 172 Q CA 1.187 57.004 55.803 0.022 0.000 0.845 172 Q CB -0.242 28.508 28.738 0.019 0.000 0.907 172 Q HN 0.570 nan 8.270 nan 0.000 0.439 173 L N 1.038 122.283 121.223 0.036 0.000 2.131 173 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 173 L C 1.914 178.805 176.870 0.035 0.000 1.092 173 L CA 1.713 56.577 54.840 0.040 0.000 0.759 173 L CB -0.138 41.957 42.059 0.059 0.000 0.903 173 L HN 0.167 nan 8.230 nan 0.000 0.435 174 Q N -0.902 118.917 119.800 0.031 0.000 2.369 174 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 174 Q C 1.730 177.744 176.000 0.023 0.000 0.963 174 Q CA 0.848 56.667 55.803 0.027 0.000 0.894 174 Q CB 0.020 28.773 28.738 0.024 0.000 0.965 174 Q HN 0.528 nan 8.270 nan 0.000 0.475 175 R N -0.599 119.913 120.500 0.021 0.000 2.317 175 R HA 0.202 4.542 4.340 -0.000 0.000 0.208 175 R C 0.342 176.653 176.300 0.018 0.000 0.914 175 R CA 0.029 56.139 56.100 0.017 0.000 1.060 175 R CB 0.313 30.620 30.300 0.012 0.000 1.015 175 R HN 0.171 nan 8.270 nan 0.000 0.498 176 M N 0.734 120.348 119.600 0.023 0.000 2.342 176 M HA 0.173 4.653 4.480 -0.000 0.000 0.332 176 M C 0.565 176.888 176.300 0.039 0.000 1.166 176 M CA -0.497 54.820 55.300 0.028 0.000 1.086 176 M CB 1.645 34.264 32.600 0.031 0.000 1.541 176 M HN -0.001 nan 8.290 nan 0.000 0.462 177 T N -2.775 111.804 114.554 0.041 0.000 2.828 177 T HA 0.142 4.492 4.350 -0.000 0.000 0.290 177 T C 0.528 175.281 174.700 0.088 0.000 1.019 177 T CA -0.782 61.349 62.100 0.052 0.000 1.031 177 T CB 0.694 69.585 68.868 0.039 0.000 1.001 177 T HN 0.561 nan 8.240 nan 0.000 0.531 178 D N 0.604 121.071 120.400 0.112 0.000 2.149 178 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 178 D C 1.969 178.413 176.300 0.239 0.000 0.990 178 D CA 1.257 55.383 54.000 0.211 0.000 0.839 178 D CB -0.216 40.716 40.800 0.219 0.000 0.948 178 D HN 0.725 nan 8.370 nan 0.000 0.460 179 E N 0.777 121.047 120.200 0.117 0.000 2.110 179 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 179 E C 1.966 178.618 176.600 0.087 0.000 0.988 179 E CA 0.880 57.315 56.400 0.058 0.000 0.804 179 E CB -0.129 29.576 29.700 0.007 0.000 0.745 179 E HN 0.441 nan 8.360 nan 0.000 0.458 180 E N -0.000 120.245 120.200 0.076 0.000 2.152 180 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 180 E C 2.018 178.659 176.600 0.068 0.000 0.983 180 E CA 0.895 57.326 56.400 0.051 0.000 0.818 180 E CB 0.081 29.797 29.700 0.027 0.000 0.758 180 E HN 0.075 nan 8.360 nan 0.000 0.467 181 V N 0.808 120.803 119.914 0.135 0.000 2.427 181 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 181 V C 1.997 178.213 176.094 0.202 0.000 1.051 181 V CA 1.644 64.046 62.300 0.170 0.000 1.048 181 V CB -0.546 31.422 31.823 0.242 0.000 0.666 181 V HN 0.307 nan 8.190 nan 0.000 0.456 182 Y N 1.944 122.277 120.300 0.055 0.000 2.181 182 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 182 Y C 2.350 178.177 175.900 -0.121 0.000 1.146 182 Y CA 1.706 59.672 58.100 -0.222 0.000 1.164 182 Y CB -0.724 37.429 38.460 -0.510 0.000 0.982 182 Y HN 0.218 nan 8.280 nan 0.000 0.515 183 G N -0.705 108.114 108.800 0.032 0.000 2.442 183 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 183 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 183 G C 1.669 176.496 174.900 -0.122 0.000 1.141 183 G CA 1.382 46.463 45.100 -0.032 0.000 0.763 183 G HN 0.370 nan 8.290 nan 0.000 0.554 184 V N 1.364 121.188 119.914 -0.151 0.000 2.358 184 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 184 V C 3.295 179.166 176.094 -0.371 0.000 1.047 184 V CA 1.857 63.978 62.300 -0.298 0.000 1.035 184 V CB -0.743 30.902 31.823 -0.296 0.000 0.658 184 V HN 0.468 nan 8.190 nan 0.000 0.452 185 A N -0.197 122.484 122.820 -0.231 0.000 1.933 185 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 185 A C 2.351 179.796 177.584 -0.231 0.000 1.175 185 A CA 2.189 54.121 52.037 -0.174 0.000 0.628 185 A CB -0.478 18.420 19.000 -0.171 0.000 0.814 185 A HN 0.516 nan 8.150 nan 0.000 0.444 186 K N -1.672 118.528 120.400 -0.334 0.000 2.097 186 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 186 K C 1.793 178.355 176.600 -0.063 0.000 1.049 186 K CA 1.555 57.700 56.287 -0.238 0.000 0.933 186 K CB -0.302 32.071 32.500 -0.211 0.000 0.717 186 K HN 0.404 nan 8.250 nan 0.000 0.442 187 F N 0.671 120.509 119.950 -0.187 0.000 2.113 187 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 187 F C 1.656 177.460 175.800 0.007 0.000 1.103 187 F CA 1.343 59.272 58.000 -0.117 0.000 1.248 187 F CB -0.342 38.546 39.000 -0.187 0.000 0.999 187 F HN 0.040 nan 8.300 nan 0.000 0.475 188 Y N 0.289 120.543 120.300 -0.077 0.000 2.333 188 Y HA -0.016 4.534 4.550 0.000 0.000 0.290 188 Y C 2.542 178.344 175.900 -0.162 0.000 1.144 188 Y CA 0.429 58.436 58.100 -0.156 0.000 1.228 188 Y CB -1.626 36.810 38.460 -0.041 0.000 0.985 188 Y HN 0.174 nan 8.280 nan 0.000 0.542 189 A N 0.009 122.847 122.820 0.029 0.000 2.014 189 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 189 A C 2.111 179.727 177.584 0.052 0.000 1.163 189 A CA 0.983 53.051 52.037 0.051 0.000 0.652 189 A CB -0.519 18.442 19.000 -0.065 0.000 0.808 189 A HN 0.380 nan 8.150 nan 0.000 0.449 190 N N 0.357 119.015 118.700 -0.070 0.000 2.192 190 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 190 N C 1.587 177.054 175.510 -0.073 0.000 1.013 190 N CA 1.055 54.056 53.050 -0.081 0.000 0.863 190 N CB -0.358 38.026 38.487 -0.172 0.000 0.990 190 N HN 0.377 nan 8.380 nan 0.000 0.430 191 R N 0.324 120.734 120.500 -0.150 0.000 2.127 191 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 191 R C 1.645 177.855 176.300 -0.150 0.000 1.134 191 R CA 0.803 56.782 56.100 -0.202 0.000 0.975 191 R CB -0.831 29.271 30.300 -0.331 0.000 0.865 191 R HN 0.465 nan 8.270 nan 0.000 0.447 192 Y N 0.195 120.503 120.300 0.013 0.000 2.497 192 Y HA -0.018 4.532 4.550 -0.000 0.000 0.292 192 Y C 2.091 178.103 175.900 0.187 0.000 1.137 192 Y CA 0.925 59.111 58.100 0.143 0.000 1.285 192 Y CB -0.132 38.380 38.460 0.086 0.000 0.991 192 Y HN 0.048 nan 8.280 nan 0.000 0.556 193 A N -0.865 122.077 122.820 0.204 0.000 2.307 193 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 193 A C 1.782 179.402 177.584 0.061 0.000 1.228 193 A CA 0.329 52.449 52.037 0.137 0.000 0.857 193 A CB -0.337 18.715 19.000 0.087 0.000 0.897 193 A HN 0.260 nan 8.150 nan 0.000 0.495 194 E N 0.047 120.268 120.200 0.034 0.000 2.085 194 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 194 E C 1.711 178.274 176.600 -0.061 0.000 0.994 194 E CA 1.406 57.805 56.400 -0.001 0.000 0.801 194 E CB -0.286 29.423 29.700 0.015 0.000 0.743 194 E HN 0.495 nan 8.360 nan 0.000 0.453 195 L N 0.227 121.341 121.223 -0.181 0.000 1.994 195 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 195 L C 2.196 178.940 176.870 -0.211 0.000 1.071 195 L CA 2.393 56.959 54.840 -0.456 0.000 0.745 195 L CB -1.130 40.522 42.059 -0.679 0.000 0.892 195 L HN 0.155 nan 8.230 nan 0.000 0.431 196 A N -0.546 122.234 122.820 -0.066 0.000 1.908 196 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 196 A C 2.331 179.899 177.584 -0.026 0.000 1.181 196 A CA 2.180 54.204 52.037 -0.022 0.000 0.627 196 A CB -0.570 18.449 19.000 0.033 0.000 0.818 196 A HN 0.561 nan 8.150 nan 0.000 0.445 197 K N -1.103 119.286 120.400 -0.019 0.000 2.057 197 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 197 K C 2.099 178.689 176.600 -0.017 0.000 1.050 197 K CA 1.652 57.933 56.287 -0.010 0.000 0.935 197 K CB -0.376 32.123 32.500 -0.001 0.000 0.715 197 K HN 0.461 nan 8.250 nan 0.000 0.439 198 T N 1.077 115.612 114.554 -0.032 0.000 2.746 198 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 198 T C 2.017 176.700 174.700 -0.028 0.000 1.039 198 T CA 1.054 63.141 62.100 -0.021 0.000 1.142 198 T CB -0.144 68.715 68.868 -0.015 0.000 0.866 198 T HN -0.059 nan 8.240 nan 0.000 0.444 199 V N 1.093 120.973 119.914 -0.056 0.000 2.307 199 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 199 V C 2.656 178.738 176.094 -0.021 0.000 1.045 199 V CA 1.613 63.887 62.300 -0.043 0.000 1.024 199 V CB -0.502 31.285 31.823 -0.059 0.000 0.651 199 V HN 0.320 nan 8.190 nan 0.000 0.449 200 R N -0.401 120.089 120.500 -0.017 0.000 2.096 200 R HA -0.212 4.127 4.340 -0.000 0.000 0.235 200 R C 2.408 178.706 176.300 -0.004 0.000 1.127 200 R CA 1.869 57.965 56.100 -0.007 0.000 0.968 200 R CB -0.205 30.093 30.300 -0.004 0.000 0.861 200 R HN 0.666 nan 8.270 nan 0.000 0.440 201 E N -0.848 119.350 120.200 -0.003 0.000 2.106 201 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 201 E C 1.742 178.343 176.600 0.002 0.000 0.984 201 E CA 1.229 57.630 56.400 0.001 0.000 0.806 201 E CB -0.147 29.555 29.700 0.004 0.000 0.750 201 E HN 0.465 nan 8.360 nan 0.000 0.458 202 G N 0.442 109.242 108.800 0.001 0.000 2.471 202 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 202 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 202 G C 1.322 176.223 174.900 0.002 0.000 1.125 202 G CA 0.369 45.471 45.100 0.003 0.000 0.775 202 G HN 0.218 nan 8.290 nan 0.000 0.548 203 M N 0.370 119.970 119.600 0.000 0.000 2.505 203 M HA 0.270 4.750 4.480 -0.000 0.000 0.230 203 M C 1.630 177.931 176.300 0.001 0.000 1.153 203 M CA 0.528 55.828 55.300 0.000 0.000 0.997 203 M CB 0.681 33.280 32.600 -0.001 0.000 1.606 203 M HN 0.278 nan 8.290 nan 0.000 0.481 204 G N 1.190 109.991 108.800 0.002 0.000 2.143 204 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.249 204 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.249 204 G C -0.127 174.774 174.900 0.003 0.000 0.981 204 G CA -0.112 44.989 45.100 0.003 0.000 0.665 204 G HN 0.418 nan 8.290 nan 0.000 0.528 205 L N -0.234 120.991 121.223 0.002 0.000 2.304 205 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 205 L C -2.027 174.845 176.870 0.003 0.000 1.010 205 L CA -2.762 52.079 54.840 0.003 0.000 0.813 205 L CB 1.445 43.505 42.059 0.002 0.000 1.315 205 L HN -0.189 nan 8.230 nan 0.000 0.445 206 P HA -0.000 nan 4.420 nan 0.000 0.266 206 P C -0.781 176.522 177.300 0.005 0.000 1.195 206 P CA -0.148 62.955 63.100 0.005 0.000 0.768 206 P CB 0.534 32.237 31.700 0.006 0.000 0.838 207 A N 2.588 125.411 122.820 0.006 0.000 3.048 207 A HA 0.375 4.695 4.320 -0.000 0.000 0.264 207 A C 0.563 178.151 177.584 0.007 0.000 1.796 207 A CA 0.237 52.278 52.037 0.005 0.000 1.445 207 A CB -1.285 17.719 19.000 0.006 0.000 1.074 207 A HN 0.563 nan 8.150 nan 0.000 0.621 208 T N -2.086 112.473 114.554 0.008 0.000 2.901 208 T HA 0.756 5.106 4.350 -0.000 0.000 0.293 208 T C -0.360 174.347 174.700 0.012 0.000 1.084 208 T CA -0.156 61.950 62.100 0.010 0.000 1.008 208 T CB 1.525 70.400 68.868 0.011 0.000 1.170 208 T HN 1.235 nan 8.240 nan 0.000 0.509 209 V N -0.884 119.040 119.914 0.016 0.000 3.007 209 V HA 0.760 4.880 4.120 -0.000 0.000 0.311 209 V C -1.057 175.048 176.094 0.019 0.000 1.120 209 V CA -1.417 60.895 62.300 0.019 0.000 0.980 209 V CB 1.549 33.389 31.823 0.028 0.000 1.033 209 V HN 1.028 nan 8.190 nan 0.000 0.429 210 L N 2.681 123.915 121.223 0.019 0.000 2.312 210 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 210 L C 1.638 178.521 176.870 0.022 0.000 1.070 210 L CA -0.323 54.527 54.840 0.018 0.000 0.805 210 L CB 1.648 43.716 42.059 0.014 0.000 1.174 210 L HN 1.026 nan 8.230 nan 0.000 0.434 211 E N 1.097 121.310 120.200 0.022 0.000 2.409 211 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 211 E C 0.301 176.917 176.600 0.027 0.000 1.024 211 E CA 0.817 57.231 56.400 0.024 0.000 0.861 211 E CB 0.024 29.738 29.700 0.023 0.000 0.788 211 E HN 0.577 nan 8.360 nan 0.000 0.521 212 N N 1.031 119.746 118.700 0.024 0.000 2.279 212 N HA 0.078 4.818 4.740 -0.000 0.000 0.226 212 N C -0.591 174.931 175.510 0.021 0.000 1.126 212 N CA 0.164 53.228 53.050 0.024 0.000 0.846 212 N CB 0.580 39.079 38.487 0.019 0.000 1.050 212 N HN 0.167 nan 8.380 nan 0.000 0.502 213 E N 1.152 121.366 120.200 0.023 0.000 2.191 213 E HA 0.389 4.739 4.350 -0.000 0.000 0.274 213 E C -2.431 174.185 176.600 0.026 0.000 0.948 213 E CA -2.117 54.294 56.400 0.018 0.000 0.802 213 E CB 1.562 31.273 29.700 0.018 0.000 1.137 213 E HN -0.043 nan 8.360 nan 0.000 0.397 214 P HA 0.093 nan 4.420 nan 0.000 0.267 214 P C 0.471 177.790 177.300 0.031 0.000 1.205 214 P CA 0.402 63.505 63.100 0.005 0.000 0.765 214 P CB 0.342 32.019 31.700 -0.039 0.000 0.828 215 I N -0.852 119.757 120.570 0.065 0.000 4.770 215 I HA 0.360 4.530 4.170 -0.000 0.000 0.327 215 I C -0.522 175.658 176.117 0.106 0.000 1.271 215 I CA 0.051 61.424 61.300 0.121 0.000 1.320 215 I CB 0.525 38.634 38.000 0.182 0.000 1.319 215 I HN 0.073 nan 8.210 nan 0.000 0.462 216 Y N 3.314 123.548 120.300 -0.111 0.000 2.332 216 Y HA 0.386 4.936 4.550 -0.000 0.000 0.325 216 Y C -0.213 175.582 175.900 -0.176 0.000 1.054 216 Y CA -1.029 56.892 58.100 -0.298 0.000 1.119 216 Y CB 0.949 39.265 38.460 -0.239 0.000 1.168 216 Y HN 0.191 nan 8.280 nan 0.000 0.439 217 E N 4.208 123.942 120.200 -0.776 0.000 2.440 217 E HA -0.265 4.085 4.350 -0.000 0.000 0.246 217 E C 1.156 177.373 176.600 -0.638 0.000 1.165 217 E CA 1.564 57.489 56.400 -0.791 0.000 0.726 217 E CB -1.411 27.539 29.700 -1.251 0.000 1.271 217 E HN 1.372 nan 8.360 nan 0.000 0.397 218 G N -1.212 107.340 108.800 -0.414 0.000 2.234 218 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 218 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 218 G C 0.127 174.827 174.900 -0.332 0.000 0.987 218 G CA 0.299 45.171 45.100 -0.381 0.000 0.625 218 G HN 0.225 nan 8.290 nan 0.000 0.532 219 F N 2.590 122.482 119.950 -0.096 0.000 2.412 219 F HA 0.542 5.069 4.527 -0.000 0.000 0.348 219 F C 1.480 177.276 175.800 -0.008 0.000 1.102 219 F CA 0.190 58.189 58.000 -0.001 0.000 1.196 219 F CB 1.115 40.194 39.000 0.132 0.000 1.144 219 F HN 0.207 nan 8.300 nan 0.000 0.541 220 T N 0.671 115.340 114.554 0.191 0.000 2.847 220 T HA 0.239 4.589 4.350 -0.000 0.000 0.279 220 T C 1.019 175.758 174.700 0.064 0.000 0.984 220 T CA -0.799 61.359 62.100 0.097 0.000 0.988 220 T CB 0.958 69.866 68.868 0.067 0.000 1.040 220 T HN 0.548 nan 8.240 nan 0.000 0.528 221 L N 1.434 122.678 121.223 0.035 0.000 2.042 221 L HA 0.081 4.421 4.340 -0.000 0.000 0.210 221 L C 2.767 179.614 176.870 -0.040 0.000 1.076 221 L CA 2.416 57.253 54.840 -0.005 0.000 0.749 221 L CB -1.534 40.535 42.059 0.016 0.000 0.893 221 L HN 0.931 nan 8.230 nan 0.000 0.432 222 A N -0.874 121.946 122.820 -0.000 0.000 1.933 222 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 222 A C 2.152 179.734 177.584 -0.002 0.000 1.175 222 A CA 1.903 53.946 52.037 0.009 0.000 0.628 222 A CB -0.594 18.429 19.000 0.038 0.000 0.814 222 A HN 0.644 nan 8.150 nan 0.000 0.444 223 E N -0.468 119.743 120.200 0.019 0.000 2.152 223 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 223 E C 1.797 178.297 176.600 -0.166 0.000 0.983 223 E CA 0.871 57.293 56.400 0.037 0.000 0.818 223 E CB -0.209 29.625 29.700 0.224 0.000 0.758 223 E HN 0.699 nan 8.360 nan 0.000 0.467 224 I N 1.003 121.388 120.570 -0.308 0.000 2.315 224 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 224 I C 2.267 177.997 176.117 -0.646 0.000 1.117 224 I CA 0.927 61.754 61.300 -0.788 0.000 1.404 224 I CB -0.163 37.370 38.000 -0.779 0.000 1.071 224 I HN 0.107 nan 8.210 nan 0.000 0.419 225 I N 0.742 121.103 120.570 -0.347 0.000 2.179 225 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 225 I C 2.040 178.022 176.117 -0.226 0.000 1.088 225 I CA 1.415 62.536 61.300 -0.299 0.000 1.357 225 I CB -0.497 37.342 38.000 -0.269 0.000 1.051 225 I HN 0.238 nan 8.210 nan 0.000 0.409 226 D N 0.889 121.230 120.400 -0.099 0.000 2.144 226 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 226 D C 2.173 178.492 176.300 0.032 0.000 0.984 226 D CA 1.519 55.567 54.000 0.079 0.000 0.834 226 D CB -0.467 40.403 40.800 0.117 0.000 0.955 226 D HN 0.415 nan 8.370 nan 0.000 0.465 227 G N 0.831 109.511 108.800 -0.199 0.000 2.404 227 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.215 227 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.215 227 G C 1.779 176.540 174.900 -0.232 0.000 1.174 227 G CA 0.188 45.147 45.100 -0.235 0.000 0.780 227 G HN 0.242 nan 8.290 nan 0.000 0.537 228 L N -0.825 120.163 121.223 -0.392 0.000 2.093 228 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 228 L C 2.610 179.502 176.870 0.036 0.000 1.085 228 L CA 1.154 55.910 54.840 -0.140 0.000 0.755 228 L CB -0.612 41.373 42.059 -0.125 0.000 0.904 228 L HN 0.265 nan 8.230 nan 0.000 0.435 229 Y N 1.503 121.741 120.300 -0.104 0.000 2.128 229 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 229 Y C 2.618 178.537 175.900 0.032 0.000 1.154 229 Y CA 1.567 59.650 58.100 -0.028 0.000 1.149 229 Y CB -0.173 38.292 38.460 0.009 0.000 0.976 229 Y HN 0.126 nan 8.280 nan 0.000 0.505 230 E N -0.254 119.915 120.200 -0.051 0.000 2.077 230 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 230 E C 2.497 179.057 176.600 -0.066 0.000 0.989 230 E CA 1.455 57.781 56.400 -0.123 0.000 0.800 230 E CB -0.693 29.014 29.700 0.012 0.000 0.746 230 E HN 0.430 nan 8.360 nan 0.000 0.452 231 V N 1.491 121.417 119.914 0.020 0.000 2.295 231 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 231 V C 2.564 178.671 176.094 0.023 0.000 1.049 231 V CA 1.345 63.674 62.300 0.048 0.000 1.024 231 V CB -0.512 31.376 31.823 0.107 0.000 0.648 231 V HN 0.195 nan 8.190 nan 0.000 0.447 232 L N -0.791 120.448 121.223 0.027 0.000 2.131 232 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 232 L C 2.360 179.215 176.870 -0.026 0.000 1.092 232 L CA 1.351 56.215 54.840 0.040 0.000 0.759 232 L CB -0.440 41.678 42.059 0.098 0.000 0.903 232 L HN 0.316 nan 8.230 nan 0.000 0.435 233 L N -0.840 120.300 121.223 -0.139 0.000 2.141 233 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 233 L C 2.648 179.475 176.870 -0.071 0.000 1.094 233 L CA 0.871 55.615 54.840 -0.159 0.000 0.763 233 L CB -0.441 41.434 42.059 -0.307 0.000 0.908 233 L HN 0.281 nan 8.230 nan 0.000 0.437 234 E N -0.170 120.001 120.200 -0.048 0.000 2.072 234 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 234 E C 2.379 178.982 176.600 0.005 0.000 0.982 234 E CA 0.864 57.256 56.400 -0.014 0.000 0.803 234 E CB -0.259 29.441 29.700 -0.001 0.000 0.755 234 E HN 0.255 nan 8.360 nan 0.000 0.453 235 V N 1.876 121.799 119.914 0.015 0.000 2.332 235 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 235 V C 2.565 178.676 176.094 0.027 0.000 1.055 235 V CA 2.005 64.324 62.300 0.031 0.000 1.038 235 V CB -0.446 31.407 31.823 0.050 0.000 0.651 235 V HN 0.243 nan 8.190 nan 0.000 0.450 236 K N 0.402 120.813 120.400 0.019 0.000 2.057 236 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 236 K C 2.309 178.917 176.600 0.014 0.000 1.049 236 K CA 2.015 58.314 56.287 0.019 0.000 0.931 236 K CB -0.188 32.321 32.500 0.014 0.000 0.714 236 K HN 0.402 nan 8.250 nan 0.000 0.440 237 K N 0.605 121.008 120.400 0.005 0.000 2.057 237 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 237 K C 2.058 178.666 176.600 0.013 0.000 1.049 237 K CA 1.298 57.588 56.287 0.006 0.000 0.931 237 K CB -0.010 32.490 32.500 -0.001 0.000 0.714 237 K HN 0.182 nan 8.250 nan 0.000 0.440 238 L N -0.767 120.465 121.223 0.016 0.000 2.270 238 L HA 0.106 4.446 4.340 -0.000 0.000 0.210 238 L C 1.347 178.231 176.870 0.024 0.000 1.104 238 L CA 0.662 55.515 54.840 0.021 0.000 0.804 238 L CB -0.102 41.971 42.059 0.023 0.000 0.937 238 L HN 0.594 nan 8.230 nan 0.000 0.450 239 G N 1.300 110.116 108.800 0.025 0.000 2.136 239 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 239 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 239 G C 0.252 175.170 174.900 0.031 0.000 0.989 239 G CA 0.560 45.676 45.100 0.027 0.000 0.682 239 G HN 0.578 nan 8.290 nan 0.000 0.522 240 R N -2.056 118.464 120.500 0.034 0.000 2.764 240 R HA 0.673 5.013 4.340 -0.000 0.000 0.276 240 R C -0.490 175.835 176.300 0.041 0.000 1.021 240 R CA -1.336 54.788 56.100 0.039 0.000 0.870 240 R CB 0.440 30.763 30.300 0.038 0.000 1.293 240 R HN 0.175 nan 8.270 nan 0.000 0.469 241 L N 1.610 122.860 121.223 0.046 0.000 2.461 241 L HA 0.261 4.601 4.340 -0.000 0.000 0.272 241 L C -1.287 175.609 176.870 0.043 0.000 1.197 241 L CA -1.734 53.133 54.840 0.045 0.000 0.836 241 L CB 0.692 42.780 42.059 0.049 0.000 1.105 241 L HN 0.620 nan 8.230 nan 0.000 0.477 242 P HA -0.011 nan 4.420 nan 0.000 0.245 242 P C -0.179 177.141 177.300 0.033 0.000 1.212 242 P CA 0.498 63.618 63.100 0.033 0.000 0.774 242 P CB 0.076 31.794 31.700 0.030 0.000 0.999 243 V N -4.440 115.497 119.914 0.038 0.000 3.126 243 V HA 0.496 4.616 4.120 -0.000 0.000 0.314 243 V C 0.124 176.250 176.094 0.054 0.000 1.138 243 V CA -1.356 60.965 62.300 0.035 0.000 1.034 243 V CB 1.642 33.480 31.823 0.026 0.000 1.075 243 V HN -0.334 nan 8.190 nan 0.000 0.442 244 V N 2.250 122.196 119.914 0.052 0.000 2.763 244 V HA 0.144 4.264 4.120 -0.000 0.000 0.306 244 V C 0.417 176.593 176.094 0.137 0.000 1.059 244 V CA 0.525 62.883 62.300 0.098 0.000 1.138 244 V CB 0.428 32.281 31.823 0.050 0.000 0.940 244 V HN 1.047 nan 8.190 nan 0.000 0.489 245 N N 3.155 122.000 118.700 0.242 0.000 2.504 245 N HA 0.443 5.183 4.740 -0.000 0.000 0.280 245 N C -1.595 174.190 175.510 0.459 0.000 1.052 245 N CA -0.536 52.671 53.050 0.262 0.000 0.887 245 N CB 0.750 39.328 38.487 0.152 0.000 1.323 245 N HN 0.406 nan 8.380 nan 0.000 0.509 246 F N 1.694 121.726 119.950 0.137 0.000 2.458 246 F HA 0.610 5.137 4.527 -0.000 0.000 0.330 246 F C 0.753 176.660 175.800 0.179 0.000 1.082 246 F CA -0.983 57.122 58.000 0.174 0.000 0.995 246 F CB 1.660 40.847 39.000 0.310 0.000 1.170 246 F HN 0.370 nan 8.300 nan 0.000 0.478 247 A N 1.547 124.521 122.820 0.257 0.000 2.304 247 A HA 0.882 5.201 4.320 -0.000 0.000 0.301 247 A C -0.763 176.974 177.584 0.256 0.000 1.132 247 A CA 0.037 52.182 52.037 0.180 0.000 0.819 247 A CB 0.469 19.511 19.000 0.071 0.000 1.094 247 A HN 1.077 nan 8.150 nan 0.000 0.492 248 A N 0.185 123.112 122.820 0.179 0.000 2.594 248 A HA 0.846 5.166 4.320 -0.000 0.000 0.295 248 A C 0.065 177.705 177.584 0.094 0.000 1.071 248 A CA 0.055 52.193 52.037 0.168 0.000 0.685 248 A CB 0.882 19.936 19.000 0.090 0.000 1.285 248 A HN 2.825 nan 8.150 nan 0.000 0.405 249 G N -0.460 108.394 108.800 0.089 0.000 3.439 249 G HA2 0.516 4.476 3.960 -0.000 0.000 0.684 249 G HA3 0.516 4.476 3.960 -0.000 0.000 0.684 249 G C 1.269 176.207 174.900 0.062 0.000 1.005 249 G CA 0.988 46.126 45.100 0.063 0.000 0.837 249 G HN 2.946 nan 8.290 nan 0.000 0.470 250 G N -0.515 108.317 108.800 0.053 0.000 2.213 250 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.236 250 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.236 250 G C 0.722 175.643 174.900 0.036 0.000 0.991 250 G CA 0.434 45.559 45.100 0.041 0.000 0.629 250 G HN 2.037 nan 8.290 nan 0.000 0.517 251 V N 1.508 121.448 119.914 0.044 0.000 2.409 251 V HA 0.457 4.577 4.120 -0.000 0.000 0.270 251 V C 1.327 177.434 176.094 0.021 0.000 1.019 251 V CA 1.398 63.717 62.300 0.032 0.000 1.066 251 V CB 0.693 32.540 31.823 0.041 0.000 1.021 251 V HN 1.038 nan 8.190 nan 0.000 0.476 252 A N 4.148 126.974 122.820 0.010 0.000 2.312 252 A HA 0.389 4.709 4.320 -0.000 0.000 0.215 252 A C 0.985 178.564 177.584 -0.008 0.000 1.256 252 A CA 0.673 52.711 52.037 0.001 0.000 0.966 252 A CB 0.486 19.489 19.000 0.005 0.000 1.053 252 A HN 0.745 nan 8.150 nan 0.000 0.510 253 T N -4.802 109.749 114.554 -0.005 0.000 2.916 253 T HA 0.562 4.912 4.350 -0.000 0.000 0.292 253 T C -2.619 172.077 174.700 -0.007 0.000 1.064 253 T CA -1.648 60.447 62.100 -0.008 0.000 1.011 253 T CB 1.841 70.707 68.868 -0.004 0.000 1.152 253 T HN -0.176 nan 8.240 nan 0.000 0.510 254 P HA 0.044 nan 4.420 nan 0.000 0.217 254 P C 1.606 178.909 177.300 0.006 0.000 1.150 254 P CA 1.348 64.447 63.100 -0.001 0.000 0.832 254 P CB -0.217 31.483 31.700 -0.001 0.000 0.787 255 A N -0.191 122.632 122.820 0.005 0.000 1.930 255 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 255 A C 1.966 179.555 177.584 0.007 0.000 1.175 255 A CA 1.870 53.913 52.037 0.009 0.000 0.627 255 A CB -1.302 17.702 19.000 0.007 0.000 0.815 255 A HN 0.085 nan 8.150 nan 0.000 0.443 256 D N 0.228 120.629 120.400 0.003 0.000 2.117 256 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 256 D C 2.271 178.567 176.300 -0.006 0.000 0.987 256 D CA 1.562 55.563 54.000 0.001 0.000 0.829 256 D CB -0.453 40.349 40.800 0.004 0.000 0.961 256 D HN 0.415 nan 8.370 nan 0.000 0.460 257 A N 1.150 123.965 122.820 -0.008 0.000 1.877 257 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 257 A C 2.331 179.895 177.584 -0.033 0.000 1.186 257 A CA 2.328 54.350 52.037 -0.024 0.000 0.620 257 A CB -0.753 18.235 19.000 -0.019 0.000 0.822 257 A HN 0.239 nan 8.150 nan 0.000 0.443 258 A N -0.646 122.177 122.820 0.004 0.000 1.933 258 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 258 A C 2.113 179.699 177.584 0.004 0.000 1.175 258 A CA 1.708 53.771 52.037 0.043 0.000 0.628 258 A CB -0.571 18.476 19.000 0.079 0.000 0.814 258 A HN 0.681 nan 8.150 nan 0.000 0.444 259 L N -0.877 120.342 121.223 -0.006 0.000 2.017 259 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 259 L C 2.284 179.123 176.870 -0.052 0.000 1.073 259 L CA 2.099 56.931 54.840 -0.014 0.000 0.745 259 L CB -0.540 41.515 42.059 -0.007 0.000 0.894 259 L HN 0.289 nan 8.230 nan 0.000 0.432 260 M N -1.294 118.266 119.600 -0.066 0.000 2.159 260 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 260 M C 2.159 178.354 176.300 -0.175 0.000 1.063 260 M CA 1.496 56.744 55.300 -0.087 0.000 1.110 260 M CB -1.213 31.348 32.600 -0.065 0.000 1.374 260 M HN 0.291 nan 8.290 nan 0.000 0.411 261 M N -0.045 119.385 119.600 -0.284 0.000 2.175 261 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 261 M C 1.985 177.929 176.300 -0.595 0.000 1.063 261 M CA 1.436 56.380 55.300 -0.593 0.000 1.119 261 M CB -1.308 30.700 32.600 -0.986 0.000 1.377 261 M HN 0.391 nan 8.290 nan 0.000 0.415 262 Q N -0.249 119.373 119.800 -0.297 0.000 2.297 262 Q HA -0.005 4.335 4.340 -0.000 0.000 0.204 262 Q C 1.860 177.821 176.000 -0.065 0.000 0.962 262 Q CA 0.785 56.540 55.803 -0.079 0.000 0.879 262 Q CB -0.036 28.729 28.738 0.045 0.000 0.947 262 Q HN 0.502 nan 8.270 nan 0.000 0.462 263 L N -0.859 120.312 121.223 -0.087 0.000 2.599 263 L HA 0.095 4.435 4.340 -0.000 0.000 0.230 263 L C 1.151 177.990 176.870 -0.052 0.000 1.141 263 L CA 0.563 55.374 54.840 -0.049 0.000 0.877 263 L CB 0.156 42.194 42.059 -0.035 0.000 1.009 263 L HN 0.403 nan 8.230 nan 0.000 0.447 264 G N -1.374 107.369 108.800 -0.096 0.000 2.211 264 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.201 264 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.201 264 G C 0.326 175.176 174.900 -0.083 0.000 0.997 264 G CA 0.005 45.061 45.100 -0.073 0.000 0.652 264 G HN 0.246 nan 8.290 nan 0.000 0.500 265 S N 0.931 116.560 115.700 -0.118 0.000 2.573 265 S HA 0.335 4.805 4.470 -0.000 0.000 0.277 265 S C 0.806 175.304 174.600 -0.169 0.000 1.346 265 S CA 0.252 58.387 58.200 -0.109 0.000 1.034 265 S CB 0.993 64.111 63.200 -0.136 0.000 0.879 265 S HN 0.273 nan 8.310 nan 0.000 0.528 266 D N 0.623 120.949 120.400 -0.124 0.000 2.354 266 D HA 0.262 4.902 4.640 -0.000 0.000 0.209 266 D C 0.949 176.936 176.300 -0.523 0.000 1.015 266 D CA 0.564 54.489 54.000 -0.126 0.000 0.867 266 D CB 0.335 41.227 40.800 0.155 0.000 0.933 266 D HN 0.657 nan 8.370 nan 0.000 0.520 267 G N -0.434 107.739 108.800 -1.044 0.000 2.428 267 G HA2 0.453 4.413 3.960 -0.000 0.000 0.304 267 G HA3 0.453 4.413 3.960 -0.000 0.000 0.304 267 G C -1.650 172.609 174.900 -1.068 0.000 1.303 267 G CA -0.173 43.997 45.100 -1.550 0.000 0.825 267 G HN 0.140 nan 8.290 nan 0.000 0.484 268 V N -2.908 116.626 119.914 -0.634 0.000 3.049 268 V HA 0.896 5.016 4.120 -0.000 0.000 0.309 268 V C -1.310 174.808 176.094 0.039 0.000 1.148 268 V CA -1.299 60.937 62.300 -0.107 0.000 0.990 268 V CB 1.817 33.599 31.823 -0.069 0.000 1.039 268 V HN 0.722 nan 8.190 nan 0.000 0.430 269 F N 1.526 121.573 119.950 0.162 0.000 2.443 269 F HA 0.831 5.358 4.527 -0.000 0.000 0.335 269 F C 0.014 175.864 175.800 0.083 0.000 1.104 269 F CA -0.575 57.516 58.000 0.151 0.000 1.013 269 F CB 2.272 41.355 39.000 0.140 0.000 1.136 269 F HN 0.441 nan 8.300 nan 0.000 0.470 270 V N 2.922 122.973 119.914 0.227 0.000 2.577 270 V HA 0.578 4.698 4.120 -0.000 0.000 0.303 270 V C 0.159 176.345 176.094 0.153 0.000 1.042 270 V CA -0.372 62.011 62.300 0.138 0.000 0.872 270 V CB 1.143 32.997 31.823 0.052 0.000 0.998 270 V HN 0.954 nan 8.190 nan 0.000 0.423 271 G N 2.144 111.025 108.800 0.135 0.000 2.613 271 G HA2 0.067 4.027 3.960 -0.000 0.000 0.218 271 G HA3 0.067 4.027 3.960 -0.000 0.000 0.218 271 G C 1.261 176.244 174.900 0.138 0.000 1.508 271 G CA 0.973 46.161 45.100 0.147 0.000 0.788 271 G HN 0.576 nan 8.290 nan 0.000 0.603 272 S N 1.141 116.901 115.700 0.100 0.000 2.395 272 S HA 0.026 4.496 4.470 -0.000 0.000 0.225 272 S C 2.444 177.075 174.600 0.052 0.000 1.027 272 S CA 1.073 59.326 58.200 0.089 0.000 0.965 272 S CB -0.521 62.718 63.200 0.065 0.000 0.812 272 S HN 0.547 nan 8.310 nan 0.000 0.482 273 G N 1.835 110.653 108.800 0.029 0.000 2.550 273 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.222 273 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.222 273 G C 1.239 176.104 174.900 -0.059 0.000 1.113 273 G CA 1.009 46.106 45.100 -0.006 0.000 0.748 273 G HN 0.496 nan 8.290 nan 0.000 0.585 274 I N -1.262 119.233 120.570 -0.125 0.000 2.522 274 I HA 0.151 4.321 4.170 -0.000 0.000 0.240 274 I C 1.820 177.727 176.117 -0.349 0.000 1.078 274 I CA 0.262 61.372 61.300 -0.317 0.000 1.422 274 I CB -0.066 37.587 38.000 -0.578 0.000 1.188 274 I HN 0.013 nan 8.210 nan 0.000 0.442 275 F N 1.045 121.006 119.950 0.019 0.000 2.802 275 F HA 0.029 4.556 4.527 -0.000 0.000 0.300 275 F C 1.738 177.546 175.800 0.014 0.000 1.168 275 F CA 0.642 58.651 58.000 0.015 0.000 1.433 275 F CB -0.277 38.733 39.000 0.016 0.000 1.115 275 F HN -0.110 nan 8.300 nan 0.000 0.582 276 K N 0.128 120.595 120.400 0.112 0.000 2.399 276 K HA 0.211 4.531 4.320 -0.000 0.000 0.204 276 K C 0.601 177.224 176.600 0.039 0.000 1.023 276 K CA 0.162 56.496 56.287 0.078 0.000 1.127 276 K CB 0.139 32.679 32.500 0.066 0.000 0.856 276 K HN 0.259 nan 8.250 nan 0.000 0.514 277 S N -1.019 114.692 115.700 0.017 0.000 2.747 277 S HA 0.276 4.746 4.470 -0.000 0.000 0.300 277 S C 1.204 175.809 174.600 0.009 0.000 1.121 277 S CA -0.693 57.506 58.200 -0.001 0.000 0.995 277 S CB 2.263 65.444 63.200 -0.031 0.000 1.113 277 S HN 0.174 nan 8.310 nan 0.000 0.547 278 E N 0.658 120.860 120.200 0.004 0.000 2.072 278 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 278 E C -0.285 176.320 176.600 0.009 0.000 0.985 278 E CA 0.869 57.275 56.400 0.010 0.000 0.801 278 E CB -0.029 29.675 29.700 0.006 0.000 0.750 278 E HN 0.641 nan 8.360 nan 0.000 0.452 279 N N 0.827 119.523 118.700 -0.006 0.000 2.904 279 N HA 0.151 4.891 4.740 -0.000 0.000 0.257 279 N C -2.312 173.176 175.510 -0.037 0.000 1.363 279 N CA -1.230 51.815 53.050 -0.009 0.000 0.856 279 N CB 1.482 39.963 38.487 -0.010 0.000 1.166 279 N HN 0.058 nan 8.380 nan 0.000 0.499 280 P HA -0.201 nan 4.420 nan 0.000 0.216 280 P C 1.793 179.003 177.300 -0.151 0.000 1.167 280 P CA 0.751 63.763 63.100 -0.147 0.000 0.914 280 P CB 0.423 32.098 31.700 -0.042 0.000 0.793 281 L N -0.234 120.961 121.223 -0.048 0.000 2.042 281 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 281 L C 1.872 178.716 176.870 -0.044 0.000 1.076 281 L CA 2.089 56.911 54.840 -0.030 0.000 0.749 281 L CB -1.475 40.593 42.059 0.015 0.000 0.893 281 L HN -0.138 nan 8.230 nan 0.000 0.432 282 E N -0.286 119.892 120.200 -0.037 0.000 2.028 282 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 282 E C 2.390 178.962 176.600 -0.047 0.000 0.988 282 E CA 1.515 57.895 56.400 -0.033 0.000 0.799 282 E CB -0.421 29.265 29.700 -0.022 0.000 0.755 282 E HN 0.460 nan 8.360 nan 0.000 0.447 283 R N 0.312 120.773 120.500 -0.065 0.000 2.120 283 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 283 R C 2.060 178.307 176.300 -0.090 0.000 1.123 283 R CA 1.247 57.303 56.100 -0.073 0.000 0.975 283 R CB -0.185 30.063 30.300 -0.086 0.000 0.866 283 R HN 0.219 nan 8.270 nan 0.000 0.446 284 A N 1.006 123.752 122.820 -0.122 0.000 1.898 284 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 284 A C 2.139 179.681 177.584 -0.070 0.000 1.181 284 A CA 1.245 53.208 52.037 -0.124 0.000 0.620 284 A CB -0.395 18.508 19.000 -0.162 0.000 0.819 284 A HN 0.332 nan 8.150 nan 0.000 0.442 285 R N -0.553 119.915 120.500 -0.055 0.000 2.081 285 R HA -0.100 4.239 4.340 -0.000 0.000 0.235 285 R C 2.490 178.772 176.300 -0.030 0.000 1.131 285 R CA 1.242 57.319 56.100 -0.038 0.000 0.960 285 R CB -0.472 29.810 30.300 -0.031 0.000 0.856 285 R HN 0.518 nan 8.270 nan 0.000 0.436 286 A N 1.172 123.974 122.820 -0.030 0.000 1.902 286 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 286 A C 2.137 179.713 177.584 -0.013 0.000 1.181 286 A CA 1.233 53.259 52.037 -0.019 0.000 0.623 286 A CB -0.462 18.526 19.000 -0.021 0.000 0.818 286 A HN 0.192 nan 8.150 nan 0.000 0.443 287 I N -0.585 119.970 120.570 -0.025 0.000 2.315 287 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 287 I C 2.300 178.411 176.117 -0.010 0.000 1.117 287 I CA 0.846 62.134 61.300 -0.020 0.000 1.404 287 I CB -0.259 37.720 38.000 -0.035 0.000 1.071 287 I HN 0.145 nan 8.210 nan 0.000 0.419 288 V N 0.679 120.582 119.914 -0.018 0.000 2.343 288 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 288 V C 2.514 178.620 176.094 0.020 0.000 1.051 288 V CA 1.713 64.005 62.300 -0.013 0.000 1.036 288 V CB -0.539 31.263 31.823 -0.034 0.000 0.654 288 V HN 0.390 nan 8.190 nan 0.000 0.451 289 E N 0.296 120.508 120.200 0.021 0.000 2.072 289 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 289 E C 2.355 179.009 176.600 0.089 0.000 0.985 289 E CA 1.490 57.925 56.400 0.058 0.000 0.801 289 E CB -0.571 29.147 29.700 0.030 0.000 0.750 289 E HN 0.562 nan 8.360 nan 0.000 0.452 290 A N 0.734 123.587 122.820 0.056 0.000 1.972 290 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 290 A C 2.406 180.049 177.584 0.098 0.000 1.169 290 A CA 1.934 54.007 52.037 0.060 0.000 0.635 290 A CB -0.745 18.277 19.000 0.035 0.000 0.810 290 A HN 0.233 nan 8.150 nan 0.000 0.446 291 T N -1.823 112.782 114.554 0.084 0.000 2.821 291 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 291 T C 1.803 176.612 174.700 0.182 0.000 1.046 291 T CA 1.577 63.727 62.100 0.083 0.000 1.139 291 T CB -0.354 68.517 68.868 0.005 0.000 0.871 291 T HN 0.574 nan 8.240 nan 0.000 0.454 292 Y N 2.246 122.560 120.300 0.024 0.000 2.263 292 Y HA 0.108 4.658 4.550 -0.000 0.000 0.292 292 Y C 1.118 177.020 175.900 0.003 0.000 1.130 292 Y CA 0.751 58.855 58.100 0.005 0.000 1.179 292 Y CB 0.023 38.453 38.460 -0.049 0.000 0.998 292 Y HN 0.087 nan 8.280 nan 0.000 0.532 293 N N 0.488 119.191 118.700 0.005 0.000 2.671 293 N HA 0.011 4.751 4.740 -0.000 0.000 0.303 293 N C 0.406 175.850 175.510 -0.110 0.000 1.351 293 N CA -0.003 52.960 53.050 -0.144 0.000 0.991 293 N CB -0.361 38.104 38.487 -0.037 0.000 1.307 293 N HN 0.585 nan 8.380 nan 0.000 0.512 294 Y N -0.679 119.568 120.300 -0.090 0.000 2.483 294 Y HA 0.022 4.572 4.550 -0.000 0.000 0.291 294 Y C 1.048 176.912 175.900 -0.060 0.000 1.143 294 Y CA 0.620 58.681 58.100 -0.065 0.000 1.289 294 Y CB -0.104 38.316 38.460 -0.067 0.000 0.983 294 Y HN -0.088 nan 8.280 nan 0.000 0.556 295 D N -0.025 120.075 120.400 -0.501 0.000 2.424 295 D HA 0.127 4.767 4.640 -0.000 0.000 0.220 295 D C -0.588 175.597 176.300 -0.191 0.000 1.150 295 D CA -0.026 53.781 54.000 -0.321 0.000 0.831 295 D CB 0.024 40.536 40.800 -0.481 0.000 0.981 295 D HN 0.018 nan 8.370 nan 0.000 0.500 296 K N 0.236 120.547 120.400 -0.149 0.000 2.484 296 K HA 0.306 4.626 4.320 -0.000 0.000 0.226 296 K C -1.937 174.634 176.600 -0.049 0.000 1.031 296 K CA -2.153 54.076 56.287 -0.096 0.000 1.026 296 K CB 1.650 34.090 32.500 -0.099 0.000 1.412 296 K HN -0.105 nan 8.250 nan 0.000 0.492 297 P HA -0.219 nan 4.420 nan 0.000 0.216 297 P C 0.362 177.654 177.300 -0.014 0.000 1.154 297 P CA 1.281 64.371 63.100 -0.017 0.000 0.865 297 P CB 0.376 32.067 31.700 -0.015 0.000 0.789 298 D N -1.062 119.327 120.400 -0.019 0.000 2.144 298 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 298 D C 1.988 178.281 176.300 -0.011 0.000 0.984 298 D CA 1.002 54.993 54.000 -0.014 0.000 0.834 298 D CB -0.550 40.240 40.800 -0.016 0.000 0.955 298 D HN 0.233 nan 8.370 nan 0.000 0.465 299 I N 0.317 120.880 120.570 -0.013 0.000 2.286 299 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 299 I C 2.350 178.467 176.117 0.001 0.000 1.104 299 I CA 0.460 61.757 61.300 -0.005 0.000 1.397 299 I CB -0.075 37.923 38.000 -0.004 0.000 1.072 299 I HN -0.125 nan 8.210 nan 0.000 0.417 300 V N 1.226 121.140 119.914 0.001 0.000 2.407 300 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 300 V C 2.732 178.828 176.094 0.003 0.000 1.055 300 V CA 1.967 64.271 62.300 0.007 0.000 1.049 300 V CB -1.065 30.765 31.823 0.012 0.000 0.662 300 V HN 0.476 nan 8.190 nan 0.000 0.455 301 A N 0.116 122.935 122.820 -0.001 0.000 1.877 301 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 301 A C 2.223 179.806 177.584 -0.002 0.000 1.186 301 A CA 2.016 54.052 52.037 -0.002 0.000 0.620 301 A CB -0.527 18.471 19.000 -0.004 0.000 0.822 301 A HN 0.532 nan 8.150 nan 0.000 0.443 302 E N 0.287 120.485 120.200 -0.003 0.000 2.077 302 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 302 E C 1.878 178.476 176.600 -0.003 0.000 0.989 302 E CA 1.945 58.343 56.400 -0.003 0.000 0.800 302 E CB -0.551 29.148 29.700 -0.003 0.000 0.746 302 E HN 0.571 nan 8.360 nan 0.000 0.452 303 V N -1.548 118.365 119.914 -0.001 0.000 3.141 303 V HA -0.007 4.113 4.120 -0.000 0.000 0.265 303 V C 1.800 177.890 176.094 -0.005 0.000 1.126 303 V CA 1.692 63.990 62.300 -0.003 0.000 1.141 303 V CB -0.205 31.618 31.823 -0.000 0.000 0.743 303 V HN 0.115 nan 8.190 nan 0.000 0.492 304 S N -0.592 115.105 115.700 -0.004 0.000 2.501 304 S HA 0.173 4.643 4.470 -0.000 0.000 0.220 304 S C 0.865 175.462 174.600 -0.005 0.000 0.997 304 S CA 0.064 58.261 58.200 -0.005 0.000 0.919 304 S CB -0.204 62.995 63.200 -0.003 0.000 0.778 304 S HN 0.654 nan 8.310 nan 0.000 0.523 305 K N 2.393 122.790 120.400 -0.005 0.000 2.416 305 K HA 0.129 4.449 4.320 -0.000 0.000 0.283 305 K C -0.192 176.405 176.600 -0.005 0.000 1.037 305 K CA 0.081 56.366 56.287 -0.005 0.000 0.995 305 K CB -0.012 32.485 32.500 -0.004 0.000 0.938 305 K HN 0.202 nan 8.250 nan 0.000 0.475 306 N N 1.725 120.423 118.700 -0.005 0.000 2.735 306 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 306 N C 0.234 175.740 175.510 -0.007 0.000 1.083 306 N CA 0.097 53.144 53.050 -0.005 0.000 0.703 306 N CB -1.010 37.474 38.487 -0.004 0.000 1.005 306 N HN 0.533 nan 8.380 nan 0.000 0.550 307 L N -0.682 120.536 121.223 -0.008 0.000 2.313 307 L HA 0.107 4.447 4.340 -0.000 0.000 0.214 307 L C 1.614 178.477 176.870 -0.011 0.000 1.119 307 L CA 1.009 55.842 54.840 -0.012 0.000 0.809 307 L CB -0.547 41.503 42.059 -0.015 0.000 0.933 307 L HN 0.629 nan 8.230 nan 0.000 0.449 308 G N 0.007 108.803 108.800 -0.007 0.000 2.582 308 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.222 308 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.222 308 G C -0.658 174.239 174.900 -0.005 0.000 1.311 308 G CA -0.863 44.234 45.100 -0.005 0.000 0.915 308 G HN 0.069 nan 8.290 nan 0.000 0.528 309 E N 0.474 120.673 120.200 -0.002 0.000 2.376 309 E HA 0.499 4.849 4.350 -0.000 0.000 0.266 309 E C 0.914 177.513 176.600 -0.003 0.000 1.009 309 E CA 0.605 57.005 56.400 -0.000 0.000 0.902 309 E CB 1.193 30.895 29.700 0.003 0.000 0.972 309 E HN 1.096 nan 8.360 nan 0.000 0.439 310 A N 3.311 126.129 122.820 -0.003 0.000 2.239 310 A HA 0.543 4.863 4.320 -0.000 0.000 0.303 310 A C 0.485 178.070 177.584 0.002 0.000 1.114 310 A CA -0.738 51.297 52.037 -0.005 0.000 0.871 310 A CB 0.335 19.332 19.000 -0.005 0.000 1.201 310 A HN 0.754 nan 8.150 nan 0.000 0.506 311 M N -0.069 119.534 119.600 0.004 0.000 2.248 311 M HA 0.227 4.707 4.480 -0.000 0.000 0.337 311 M C 0.701 177.008 176.300 0.012 0.000 1.121 311 M CA 0.130 55.437 55.300 0.012 0.000 1.155 311 M CB 0.367 32.977 32.600 0.017 0.000 1.514 311 M HN 0.811 nan 8.290 nan 0.000 0.452 312 K N 3.007 123.415 120.400 0.014 0.000 1.973 312 K HA 0.093 4.413 4.320 -0.000 0.000 0.212 312 K C 0.816 177.423 176.600 0.012 0.000 1.047 312 K CA 1.768 58.062 56.287 0.012 0.000 0.937 312 K CB -0.493 32.014 32.500 0.012 0.000 0.721 312 K HN 1.115 nan 8.250 nan 0.000 0.440 313 G N 0.000 108.809 108.800 0.015 0.000 5.446 313 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 313 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 313 G CA 0.000 45.109 45.100 0.015 0.000 0.502 313 G HN 0.000 nan 8.290 nan 0.000 0.925