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 3h6i_1_Q DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAGXXXXX XXXXXTLGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.115 176.117 -0.003 0.000 1.063 7 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 7 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 8 S N -0.868 114.831 115.700 -0.000 0.000 2.632 8 S HA 0.715 5.185 4.470 -0.000 0.000 0.289 8 S C -2.550 172.052 174.600 0.003 0.000 1.115 8 S CA -1.287 56.914 58.200 0.002 0.000 0.889 8 S CB 2.014 65.217 63.200 0.005 0.000 1.116 8 S HN 0.574 nan 8.310 nan 0.000 0.486 9 P HA -0.077 nan 4.420 nan 0.000 0.216 9 P C 1.331 178.643 177.300 0.020 0.000 1.150 9 P CA 1.313 64.418 63.100 0.009 0.000 0.837 9 P CB 0.082 31.789 31.700 0.012 0.000 0.786 10 E N -0.419 119.795 120.200 0.023 0.000 2.077 10 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 10 E C 2.214 178.834 176.600 0.033 0.000 0.989 10 E CA 1.251 57.670 56.400 0.032 0.000 0.800 10 E CB -0.666 29.050 29.700 0.026 0.000 0.746 10 E HN 0.059 nan 8.360 nan 0.000 0.452 11 Q N -0.246 119.567 119.800 0.021 0.000 2.050 11 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 11 Q C 2.173 178.181 176.000 0.012 0.000 0.980 11 Q CA 1.558 57.371 55.803 0.017 0.000 0.840 11 Q CB -0.415 28.328 28.738 0.008 0.000 0.898 11 Q HN 0.412 nan 8.270 nan 0.000 0.424 12 A N 0.376 123.196 122.820 0.000 0.000 1.902 12 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 12 A C 2.105 179.678 177.584 -0.018 0.000 1.181 12 A CA 1.789 53.811 52.037 -0.024 0.000 0.623 12 A CB -0.464 18.512 19.000 -0.041 0.000 0.818 12 A HN 0.367 nan 8.150 nan 0.000 0.443 13 M N -0.981 118.638 119.600 0.032 0.000 2.099 13 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 13 M C 2.197 178.598 176.300 0.168 0.000 1.067 13 M CA 1.622 56.992 55.300 0.118 0.000 1.124 13 M CB -0.227 32.465 32.600 0.153 0.000 1.353 13 M HN 0.381 nan 8.290 nan 0.000 0.410 14 R N -0.603 119.962 120.500 0.109 0.000 2.062 14 R HA -0.162 4.178 4.340 -0.000 0.000 0.229 14 R C 2.206 178.553 176.300 0.078 0.000 1.128 14 R CA 1.874 58.035 56.100 0.103 0.000 0.960 14 R CB -0.320 30.021 30.300 0.068 0.000 0.855 14 R HN 0.506 nan 8.270 nan 0.000 0.432 15 E N 0.251 120.476 120.200 0.042 0.000 2.085 15 E HA -0.219 4.130 4.350 -0.000 0.000 0.194 15 E C 2.001 178.607 176.600 0.009 0.000 0.994 15 E CA 1.487 57.897 56.400 0.016 0.000 0.801 15 E CB 0.144 29.844 29.700 -0.001 0.000 0.743 15 E HN 0.240 nan 8.360 nan 0.000 0.453 16 R N -0.486 120.016 120.500 0.003 0.000 2.090 16 R HA -0.004 4.335 4.340 -0.000 0.000 0.228 16 R C 2.599 178.961 176.300 0.103 0.000 1.110 16 R CA 1.142 57.227 56.100 -0.026 0.000 0.973 16 R CB -0.303 29.849 30.300 -0.246 0.000 0.869 16 R HN 0.035 nan 8.270 nan 0.000 0.440 17 S N 0.426 116.267 115.700 0.235 0.000 2.423 17 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 17 S C 1.550 176.136 174.600 -0.023 0.000 1.014 17 S CA 1.026 59.364 58.200 0.230 0.000 0.965 17 S CB 0.059 63.479 63.200 0.366 0.000 0.785 17 S HN 0.211 nan 8.310 nan 0.000 0.495 18 E N 0.988 121.194 120.200 0.009 0.000 2.190 18 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 18 E C 2.021 178.590 176.600 -0.053 0.000 0.978 18 E CA 0.285 56.675 56.400 -0.018 0.000 0.839 18 E CB -0.547 29.159 29.700 0.011 0.000 0.787 18 E HN 0.524 nan 8.360 nan 0.000 0.473 19 L N 0.453 121.646 121.223 -0.049 0.000 2.131 19 L HA -0.118 4.221 4.340 -0.000 0.000 0.210 19 L C 2.121 178.941 176.870 -0.082 0.000 1.092 19 L CA 1.435 56.246 54.840 -0.048 0.000 0.759 19 L CB -0.145 41.894 42.059 -0.033 0.000 0.903 19 L HN 0.036 nan 8.230 nan 0.000 0.435 20 A N 0.206 122.923 122.820 -0.171 0.000 1.832 20 A HA -0.216 4.104 4.320 -0.000 0.000 0.214 20 A C 2.421 179.852 177.584 -0.255 0.000 1.204 20 A CA 1.403 53.271 52.037 -0.282 0.000 0.606 20 A CB -0.792 17.794 19.000 -0.691 0.000 0.849 20 A HN 0.461 nan 8.150 nan 0.000 0.445 21 R N 0.072 120.380 120.500 -0.320 0.000 2.133 21 R HA -0.224 4.116 4.340 -0.000 0.000 0.247 21 R C 2.065 178.343 176.300 -0.037 0.000 1.151 21 R CA 2.119 58.152 56.100 -0.110 0.000 0.971 21 R CB -0.276 30.007 30.300 -0.028 0.000 0.866 21 R HN 0.551 nan 8.270 nan 0.000 0.447 22 K N -1.114 119.260 120.400 -0.043 0.000 2.057 22 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 22 K C 2.038 178.635 176.600 -0.004 0.000 1.049 22 K CA 1.317 57.596 56.287 -0.014 0.000 0.931 22 K CB -0.238 32.254 32.500 -0.013 0.000 0.714 22 K HN 0.379 nan 8.250 nan 0.000 0.440 23 G N 1.103 109.896 108.800 -0.012 0.000 2.408 23 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 23 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 23 G C 1.468 176.387 174.900 0.031 0.000 1.150 23 G CA 0.522 45.627 45.100 0.008 0.000 0.776 23 G HN 0.133 nan 8.290 nan 0.000 0.542 24 I N 1.189 121.778 120.570 0.031 0.000 2.353 24 I HA -0.053 4.117 4.170 -0.000 0.000 0.248 24 I C 3.181 179.327 176.117 0.049 0.000 1.119 24 I CA 0.827 62.161 61.300 0.057 0.000 1.417 24 I CB -0.086 37.958 38.000 0.074 0.000 1.078 24 I HN 0.212 nan 8.210 nan 0.000 0.421 25 A N 0.557 123.398 122.820 0.036 0.000 2.015 25 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 25 A C 2.414 180.016 177.584 0.031 0.000 1.163 25 A CA 1.275 53.331 52.037 0.032 0.000 0.646 25 A CB -0.549 18.466 19.000 0.026 0.000 0.806 25 A HN 0.323 nan 8.150 nan 0.000 0.448 26 R N -0.618 119.900 120.500 0.030 0.000 2.193 26 R HA 0.166 4.506 4.340 -0.000 0.000 0.213 26 R C 0.927 177.252 176.300 0.041 0.000 1.055 26 R CA 0.655 56.773 56.100 0.030 0.000 0.995 26 R CB -0.198 30.117 30.300 0.025 0.000 0.893 26 R HN 0.497 nan 8.270 nan 0.000 0.459 27 A N 1.120 123.972 122.820 0.054 0.000 2.257 27 A HA 0.315 4.635 4.320 -0.000 0.000 0.289 27 A C -0.427 177.195 177.584 0.062 0.000 1.095 27 A CA -0.606 51.474 52.037 0.073 0.000 0.836 27 A CB 0.529 19.595 19.000 0.110 0.000 1.111 27 A HN 0.053 nan 8.150 nan 0.000 0.497 28 K N 0.569 121.012 120.400 0.070 0.000 2.230 28 K HA 0.265 4.585 4.320 -0.000 0.000 0.253 28 K C 0.093 176.719 176.600 0.044 0.000 1.008 28 K CA 0.207 56.527 56.287 0.055 0.000 0.910 28 K CB 0.452 32.990 32.500 0.062 0.000 0.994 28 K HN 0.629 nan 8.250 nan 0.000 0.495 29 S N 0.185 115.904 115.700 0.031 0.000 2.617 29 S HA 0.514 4.984 4.470 -0.000 0.000 0.283 29 S C -0.343 174.267 174.600 0.017 0.000 1.189 29 S CA -0.895 57.318 58.200 0.021 0.000 1.036 29 S CB 1.437 64.648 63.200 0.019 0.000 1.014 29 S HN 0.281 nan 8.310 nan 0.000 0.522 30 V N 1.918 121.837 119.914 0.009 0.000 2.876 30 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 30 V C -0.753 175.364 176.094 0.039 0.000 1.085 30 V CA -0.685 61.626 62.300 0.018 0.000 0.945 30 V CB 2.005 33.813 31.823 -0.024 0.000 1.017 30 V HN 0.630 nan 8.190 nan 0.000 0.428 31 V N 2.178 122.132 119.914 0.067 0.000 2.709 31 V HA 0.912 5.032 4.120 -0.000 0.000 0.308 31 V C -0.208 175.953 176.094 0.111 0.000 1.062 31 V CA -0.328 62.016 62.300 0.073 0.000 0.901 31 V CB 2.077 33.920 31.823 0.032 0.000 1.003 31 V HN 1.132 nan 8.190 nan 0.000 0.425 32 A N 5.604 128.480 122.820 0.093 0.000 2.359 32 A HA 0.976 5.296 4.320 -0.000 0.000 0.303 32 A C -1.339 176.243 177.584 -0.003 0.000 1.066 32 A CA -0.447 51.590 52.037 0.000 0.000 0.730 32 A CB 1.334 20.361 19.000 0.045 0.000 1.211 32 A HN 1.172 nan 8.150 nan 0.000 0.439 33 L N -0.193 121.007 121.223 -0.038 0.000 2.434 33 L HA 0.965 5.305 4.340 -0.000 0.000 0.260 33 L C -0.083 176.869 176.870 0.137 0.000 0.983 33 L CA -0.904 53.991 54.840 0.092 0.000 0.820 33 L CB 1.358 43.543 42.059 0.211 0.000 1.361 33 L HN 0.879 nan 8.230 nan 0.000 0.410 34 A N 1.568 124.517 122.820 0.215 0.000 2.363 34 A HA 0.689 5.009 4.320 -0.000 0.000 0.270 34 A C -0.710 177.096 177.584 0.370 0.000 1.121 34 A CA 0.037 52.214 52.037 0.233 0.000 0.800 34 A CB -0.107 19.008 19.000 0.191 0.000 1.052 34 A HN 1.077 nan 8.150 nan 0.000 0.493 35 Y N -0.822 119.526 120.300 0.081 0.000 2.965 35 Y HA 0.691 5.241 4.550 -0.000 0.000 0.310 35 Y C 1.139 177.051 175.900 0.020 0.000 1.480 35 Y CA -0.303 57.820 58.100 0.039 0.000 1.094 35 Y CB 0.697 39.162 38.460 0.008 0.000 1.377 35 Y HN 0.605 nan 8.280 nan 0.000 0.514 36 A N 0.630 123.378 122.820 -0.119 0.000 1.873 36 A HA 0.072 4.392 4.320 -0.000 0.000 0.215 36 A C 1.881 179.208 177.584 -0.429 0.000 1.186 36 A CA 1.725 53.646 52.037 -0.193 0.000 0.616 36 A CB -1.675 17.315 19.000 -0.016 0.000 0.823 36 A HN 1.150 nan 8.150 nan 0.000 0.442 37 G N -2.186 106.095 108.800 -0.864 0.000 3.088 37 G HA2 0.451 4.411 3.960 -0.000 0.000 0.212 37 G HA3 0.451 4.411 3.960 -0.000 0.000 0.212 37 G C 0.710 175.177 174.900 -0.722 0.000 1.173 37 G CA 0.795 45.506 45.100 -0.649 0.000 0.779 37 G HN 1.436 nan 8.290 nan 0.000 0.540 38 G N -1.334 106.894 108.800 -0.952 0.000 2.249 38 G HA2 0.156 4.115 3.960 -0.000 0.000 0.089 38 G HA3 0.156 4.115 3.960 -0.000 0.000 0.089 38 G C -1.301 173.466 174.900 -0.222 0.000 1.206 38 G CA 0.023 44.870 45.100 -0.422 0.000 1.190 38 G HN 0.615 nan 8.290 nan 0.000 0.454 39 V N 0.799 120.728 119.914 0.024 0.000 2.823 39 V HA 0.811 4.931 4.120 -0.000 0.000 0.312 39 V C -0.792 175.335 176.094 0.055 0.000 1.072 39 V CA -0.566 61.746 62.300 0.019 0.000 0.937 39 V CB 1.727 33.423 31.823 -0.211 0.000 1.013 39 V HN 1.085 nan 8.190 nan 0.000 0.430 40 L N 3.654 124.821 121.223 -0.093 0.000 2.385 40 L HA 0.761 5.101 4.340 -0.000 0.000 0.273 40 L C -1.583 175.129 176.870 -0.263 0.000 0.990 40 L CA 0.101 54.856 54.840 -0.143 0.000 0.821 40 L CB 1.585 43.537 42.059 -0.179 0.000 1.279 40 L HN 0.460 nan 8.230 nan 0.000 0.412 41 F N 4.525 124.503 119.950 0.046 0.000 2.482 41 F HA 0.746 5.273 4.527 -0.000 0.000 0.331 41 F C -0.385 175.425 175.800 0.018 0.000 1.115 41 F CA -0.757 57.272 58.000 0.049 0.000 0.955 41 F CB 2.192 41.247 39.000 0.091 0.000 1.136 41 F HN 0.144 nan 8.300 nan 0.000 0.452 42 V N 2.577 122.611 119.914 0.200 0.000 2.623 42 V HA 0.877 4.997 4.120 -0.000 0.000 0.304 42 V C -0.699 175.450 176.094 0.092 0.000 1.054 42 V CA -0.836 61.528 62.300 0.107 0.000 0.882 42 V CB 1.552 33.402 31.823 0.045 0.000 1.002 42 V HN 0.931 nan 8.190 nan 0.000 0.424 43 A N 3.207 126.072 122.820 0.076 0.000 2.498 43 A HA 0.804 5.124 4.320 -0.000 0.000 0.298 43 A C -0.614 176.999 177.584 0.048 0.000 1.075 43 A CA -0.710 51.361 52.037 0.057 0.000 0.714 43 A CB 1.404 20.437 19.000 0.054 0.000 1.299 43 A HN 0.793 nan 8.150 nan 0.000 0.407 44 E N 1.460 121.685 120.200 0.041 0.000 2.070 44 E HA 0.240 4.590 4.350 -0.000 0.000 0.282 44 E C -0.982 175.648 176.600 0.050 0.000 1.104 44 E CA -0.089 56.334 56.400 0.038 0.000 0.876 44 E CB 0.474 30.193 29.700 0.032 0.000 1.055 44 E HN 0.425 nan 8.360 nan 0.000 0.401 45 N N 4.358 123.087 118.700 0.048 0.000 2.594 45 N HA 0.145 4.885 4.740 -0.000 0.000 0.280 45 N C -2.208 173.323 175.510 0.036 0.000 1.156 45 N CA -1.871 51.212 53.050 0.055 0.000 0.831 45 N CB 1.310 39.843 38.487 0.076 0.000 1.379 45 N HN 0.140 nan 8.380 nan 0.000 0.536 46 P HA -0.050 nan 4.420 nan 0.000 0.221 46 P C 0.410 177.713 177.300 0.005 0.000 1.150 46 P CA 0.441 63.548 63.100 0.012 0.000 0.800 46 P CB 0.374 32.078 31.700 0.007 0.000 0.787 47 S N 0.464 116.164 115.700 0.000 0.000 2.562 47 S HA 0.081 4.551 4.470 -0.000 0.000 0.281 47 S C 1.514 176.113 174.600 -0.002 0.000 1.333 47 S CA -0.544 57.645 58.200 -0.018 0.000 1.052 47 S CB 0.444 63.613 63.200 -0.052 0.000 0.884 47 S HN 0.148 nan 8.310 nan 0.000 0.506 48 R N 1.972 122.467 120.500 -0.009 0.000 2.254 48 R HA 0.134 4.473 4.340 -0.000 0.000 0.195 48 R C 1.431 177.736 176.300 0.008 0.000 0.957 48 R CA 0.888 56.991 56.100 0.005 0.000 1.024 48 R CB -0.237 30.063 30.300 0.001 0.000 0.952 48 R HN 0.619 nan 8.270 nan 0.000 0.484 49 S N 0.469 116.159 115.700 -0.016 0.000 2.619 49 S HA 0.248 4.717 4.470 -0.000 0.000 0.238 49 S C 0.746 175.327 174.600 -0.031 0.000 1.068 49 S CA -0.586 57.606 58.200 -0.014 0.000 0.926 49 S CB 0.139 63.320 63.200 -0.031 0.000 0.864 49 S HN 0.079 nan 8.310 nan 0.000 0.493 50 L N 3.001 124.152 121.223 -0.119 0.000 2.356 50 L HA 0.386 4.726 4.340 -0.000 0.000 0.282 50 L C -0.131 176.787 176.870 0.080 0.000 1.132 50 L CA -0.256 54.424 54.840 -0.266 0.000 0.923 50 L CB 0.159 41.803 42.059 -0.693 0.000 1.278 50 L HN 0.232 nan 8.230 nan 0.000 0.436 51 Q N 1.949 121.924 119.800 0.293 0.000 2.340 51 Q HA 0.158 4.498 4.340 -0.000 0.000 0.249 51 Q C 0.504 176.829 176.000 0.541 0.000 0.957 51 Q CA 0.111 56.121 55.803 0.347 0.000 0.882 51 Q CB 1.517 30.410 28.738 0.258 0.000 1.235 51 Q HN 0.414 nan 8.270 nan 0.000 0.439 52 K N 1.141 121.756 120.400 0.359 0.000 2.391 52 K HA 0.287 4.607 4.320 -0.000 0.000 0.197 52 K C -0.103 176.536 176.600 0.065 0.000 1.087 52 K CA 0.231 56.649 56.287 0.219 0.000 1.012 52 K CB 0.847 33.385 32.500 0.063 0.000 0.925 52 K HN 0.451 nan 8.250 nan 0.000 0.547 53 I N 0.467 121.109 120.570 0.121 0.000 2.530 53 I HA 0.242 4.412 4.170 -0.000 0.000 0.297 53 I C -0.483 175.718 176.117 0.141 0.000 1.011 53 I CA -0.712 60.613 61.300 0.042 0.000 1.107 53 I CB 2.130 40.147 38.000 0.027 0.000 1.285 53 I HN -0.142 nan 8.210 nan 0.000 0.436 54 S N 3.515 119.209 115.700 -0.010 0.000 2.567 54 S HA 0.261 4.731 4.470 -0.000 0.000 0.270 54 S C -1.245 172.833 174.600 -0.869 0.000 1.152 54 S CA -0.741 57.236 58.200 -0.372 0.000 0.835 54 S CB 1.621 64.715 63.200 -0.177 0.000 1.115 54 S HN 0.676 nan 8.310 nan 0.000 0.459 55 E N 2.077 121.442 120.200 -1.392 0.000 2.373 55 E HA 0.325 4.675 4.350 -0.000 0.000 0.267 55 E C 0.148 176.561 176.600 -0.311 0.000 1.032 55 E CA -0.161 55.694 56.400 -0.909 0.000 0.889 55 E CB 0.562 29.875 29.700 -0.645 0.000 0.984 55 E HN 0.636 nan 8.360 nan 0.000 0.425 56 L N 3.236 124.416 121.223 -0.071 0.000 2.541 56 L HA 0.262 4.602 4.340 -0.000 0.000 0.187 56 L C 0.062 177.043 176.870 0.186 0.000 1.098 56 L CA -0.033 54.847 54.840 0.066 0.000 0.846 56 L CB 0.366 42.531 42.059 0.177 0.000 1.151 56 L HN 0.595 nan 8.230 nan 0.000 0.492 57 Y N -0.808 119.515 120.300 0.038 0.000 2.896 57 Y HA 0.155 4.704 4.550 -0.000 0.000 0.317 57 Y C 0.402 176.346 175.900 0.073 0.000 1.444 57 Y CA -0.912 57.222 58.100 0.056 0.000 1.084 57 Y CB 0.768 39.273 38.460 0.075 0.000 1.382 57 Y HN -0.082 nan 8.280 nan 0.000 0.471 58 D N 0.084 120.445 120.400 -0.064 0.000 2.104 58 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 58 D C 1.156 177.501 176.300 0.075 0.000 0.994 58 D CA 1.625 55.607 54.000 -0.030 0.000 0.830 58 D CB 0.159 40.956 40.800 -0.004 0.000 0.959 58 D HN 0.289 nan 8.370 nan 0.000 0.452 59 R N -0.017 120.544 120.500 0.101 0.000 2.472 59 R HA 0.259 4.599 4.340 -0.000 0.000 0.279 59 R C -0.247 176.151 176.300 0.163 0.000 0.953 59 R CA -0.157 55.980 56.100 0.062 0.000 1.088 59 R CB 0.644 30.864 30.300 -0.134 0.000 1.197 59 R HN 0.039 nan 8.270 nan 0.000 0.536 60 V N 0.268 120.318 119.914 0.227 0.000 2.459 60 V HA 0.724 4.843 4.120 -0.000 0.000 0.295 60 V C 0.502 176.772 176.094 0.294 0.000 1.029 60 V CA -0.921 61.540 62.300 0.269 0.000 0.874 60 V CB 1.854 33.833 31.823 0.260 0.000 0.985 60 V HN 0.271 nan 8.190 nan 0.000 0.438 61 G N 2.416 111.446 108.800 0.384 0.000 2.568 61 G HA2 0.768 4.727 3.960 -0.000 0.000 0.313 61 G HA3 0.768 4.727 3.960 -0.000 0.000 0.313 61 G C -1.802 173.287 174.900 0.315 0.000 1.227 61 G CA -0.545 44.782 45.100 0.378 0.000 0.979 61 G HN 0.524 nan 8.290 nan 0.000 0.486 62 F N 0.181 120.034 119.950 -0.161 0.000 2.588 62 F HA 0.771 5.298 4.527 -0.000 0.000 0.310 62 F C -0.389 175.140 175.800 -0.451 0.000 1.082 62 F CA -0.681 57.211 58.000 -0.181 0.000 0.929 62 F CB 2.331 41.262 39.000 -0.114 0.000 1.254 62 F HN 0.818 nan 8.300 nan 0.000 0.455 63 A N 3.436 125.718 122.820 -0.897 0.000 2.517 63 A HA 0.934 5.254 4.320 -0.000 0.000 0.297 63 A C -1.893 175.124 177.584 -0.944 0.000 1.050 63 A CA -0.059 51.553 52.037 -0.708 0.000 0.694 63 A CB 1.159 19.958 19.000 -0.334 0.000 1.277 63 A HN 1.706 nan 8.150 nan 0.000 0.400 64 A N 0.363 122.677 122.820 -0.843 0.000 2.594 64 A HA 1.042 5.361 4.320 -0.000 0.000 0.291 64 A C -0.469 176.620 177.584 -0.824 0.000 1.105 64 A CA -0.074 51.422 52.037 -0.902 0.000 0.694 64 A CB 1.424 19.757 19.000 -1.112 0.000 1.291 64 A HN 2.623 nan 8.150 nan 0.000 0.410 65 A N -0.386 122.117 122.820 -0.528 0.000 2.449 65 A HA 1.006 5.326 4.320 -0.000 0.000 0.302 65 A C 0.265 177.864 177.584 0.026 0.000 1.048 65 A CA 0.281 52.185 52.037 -0.222 0.000 0.708 65 A CB 1.233 20.179 19.000 -0.091 0.000 1.274 65 A HN 2.859 nan 8.150 nan 0.000 0.410 66 G N 0.605 109.560 108.800 0.257 0.000 2.236 66 G HA2 0.136 4.096 3.960 -0.000 0.000 0.231 66 G HA3 0.136 4.096 3.960 -0.000 0.000 0.231 66 G C -0.667 174.453 174.900 0.366 0.000 1.334 66 G CA -0.383 44.895 45.100 0.297 0.000 1.137 66 G HN 0.810 nan 8.290 nan 0.000 0.482 67 K N 0.578 121.091 120.400 0.189 0.000 2.349 67 K HA 0.430 4.749 4.320 -0.000 0.000 0.289 67 K C 1.210 177.624 176.600 -0.311 0.000 1.064 67 K CA -0.311 55.974 56.287 -0.004 0.000 0.947 67 K CB 0.278 32.733 32.500 -0.075 0.000 1.007 67 K HN 0.415 nan 8.250 nan 0.000 0.478 68 F N 5.069 124.663 119.950 -0.593 0.000 2.043 68 F HA -0.369 4.158 4.527 -0.000 0.000 0.297 68 F C 1.637 176.916 175.800 -0.868 0.000 1.118 68 F CA 2.676 59.983 58.000 -1.154 0.000 1.202 68 F CB -0.325 38.336 39.000 -0.564 0.000 0.965 68 F HN 0.814 nan 8.300 nan 0.000 0.482 69 N N -0.612 117.836 118.700 -0.420 0.000 2.192 69 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 69 N C 1.477 176.708 175.510 -0.464 0.000 1.013 69 N CA 1.770 54.599 53.050 -0.368 0.000 0.863 69 N CB -0.629 37.768 38.487 -0.150 0.000 0.990 69 N HN 0.534 nan 8.380 nan 0.000 0.430 70 E N -0.135 119.746 120.200 -0.532 0.000 2.076 70 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 70 E C 1.538 177.979 176.600 -0.265 0.000 0.979 70 E CA 1.084 57.106 56.400 -0.630 0.000 0.807 70 E CB -0.180 28.957 29.700 -0.938 0.000 0.761 70 E HN 0.674 nan 8.360 nan 0.000 0.454 71 F N 0.780 120.608 119.950 -0.202 0.000 2.456 71 F HA 0.113 4.640 4.527 -0.000 0.000 0.298 71 F C 1.596 177.323 175.800 -0.121 0.000 1.104 71 F CA 0.738 58.707 58.000 -0.050 0.000 1.435 71 F CB -0.491 38.531 39.000 0.035 0.000 1.078 71 F HN -0.144 nan 8.300 nan 0.000 0.546 72 D N 0.835 120.994 120.400 -0.403 0.000 2.149 72 D HA -0.200 4.439 4.640 -0.000 0.000 0.201 72 D C 1.988 178.159 176.300 -0.214 0.000 0.972 72 D CA 1.364 55.104 54.000 -0.434 0.000 0.835 72 D CB -0.317 39.894 40.800 -0.980 0.000 0.966 72 D HN 0.250 nan 8.370 nan 0.000 0.476 73 N N -0.589 118.011 118.700 -0.165 0.000 2.149 73 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 73 N C 1.684 177.238 175.510 0.074 0.000 1.019 73 N CA 0.985 54.022 53.050 -0.021 0.000 0.857 73 N CB -0.107 38.403 38.487 0.038 0.000 0.997 73 N HN 0.247 nan 8.380 nan 0.000 0.426 74 L N -0.425 120.884 121.223 0.143 0.000 2.179 74 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 74 L C 2.591 179.544 176.870 0.139 0.000 1.096 74 L CA 0.504 55.496 54.840 0.253 0.000 0.779 74 L CB -0.362 41.887 42.059 0.316 0.000 0.922 74 L HN 0.209 nan 8.230 nan 0.000 0.443 75 R N 0.726 121.108 120.500 -0.197 0.000 2.073 75 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 75 R C 2.478 178.618 176.300 -0.266 0.000 1.134 75 R CA 1.460 57.160 56.100 -0.668 0.000 0.952 75 R CB -0.041 29.794 30.300 -0.777 0.000 0.850 75 R HN 0.279 nan 8.270 nan 0.000 0.433 76 R N -0.648 119.767 120.500 -0.141 0.000 2.073 76 R HA -0.064 4.275 4.340 -0.000 0.000 0.234 76 R C 2.430 178.723 176.300 -0.010 0.000 1.134 76 R CA 1.316 57.377 56.100 -0.066 0.000 0.952 76 R CB -0.623 29.650 30.300 -0.045 0.000 0.850 76 R HN 0.378 nan 8.270 nan 0.000 0.433 77 G N 0.368 109.185 108.800 0.029 0.000 2.450 77 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 77 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 77 G C 1.457 176.381 174.900 0.040 0.000 1.130 77 G CA 0.895 46.027 45.100 0.053 0.000 0.760 77 G HN 0.469 nan 8.290 nan 0.000 0.557 78 G N 0.699 109.518 108.800 0.031 0.000 2.403 78 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.216 78 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.216 78 G C 1.732 176.665 174.900 0.054 0.000 1.154 78 G CA 0.545 45.618 45.100 -0.044 0.000 0.784 78 G HN 0.439 nan 8.290 nan 0.000 0.538 79 I N 0.024 120.612 120.570 0.030 0.000 2.252 79 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 79 I C 2.804 178.958 176.117 0.062 0.000 1.102 79 I CA 1.100 62.428 61.300 0.046 0.000 1.385 79 I CB -0.055 37.939 38.000 -0.009 0.000 1.064 79 I HN 0.160 nan 8.210 nan 0.000 0.414 80 Q N 0.898 120.728 119.800 0.050 0.000 2.084 80 Q HA -0.251 4.088 4.340 -0.000 0.000 0.202 80 Q C 2.039 178.072 176.000 0.054 0.000 0.978 80 Q CA 2.014 57.844 55.803 0.045 0.000 0.844 80 Q CB -0.503 28.261 28.738 0.043 0.000 0.898 80 Q HN 0.488 nan 8.270 nan 0.000 0.426 81 F N 0.096 120.012 119.950 -0.056 0.000 2.084 81 F HA -0.058 4.468 4.527 -0.000 0.000 0.296 81 F C 1.944 177.700 175.800 -0.074 0.000 1.111 81 F CA 1.635 59.591 58.000 -0.074 0.000 1.224 81 F CB -0.738 38.178 39.000 -0.139 0.000 0.991 81 F HN 0.129 nan 8.300 nan 0.000 0.471 82 A N 0.126 122.923 122.820 -0.038 0.000 1.908 82 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 82 A C 1.940 179.403 177.584 -0.201 0.000 1.181 82 A CA 2.171 54.090 52.037 -0.197 0.000 0.627 82 A CB -1.110 17.884 19.000 -0.011 0.000 0.818 82 A HN 0.478 nan 8.150 nan 0.000 0.445 83 D N -0.902 119.520 120.400 0.035 0.000 2.144 83 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 83 D C 2.001 178.327 176.300 0.044 0.000 0.978 83 D CA 1.709 55.790 54.000 0.135 0.000 0.833 83 D CB -0.541 40.322 40.800 0.106 0.000 0.961 83 D HN 0.406 nan 8.370 nan 0.000 0.470 84 T N 0.789 115.303 114.554 -0.066 0.000 2.812 84 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 84 T C 1.934 176.583 174.700 -0.085 0.000 1.042 84 T CA 0.630 62.692 62.100 -0.062 0.000 1.140 84 T CB 0.216 69.022 68.868 -0.104 0.000 0.870 84 T HN 0.012 nan 8.240 nan 0.000 0.445 85 R N 0.825 121.162 120.500 -0.271 0.000 2.066 85 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 85 R C 2.824 179.112 176.300 -0.019 0.000 1.131 85 R CA 1.449 57.428 56.100 -0.201 0.000 0.955 85 R CB -1.285 28.718 30.300 -0.496 0.000 0.851 85 R HN 0.482 nan 8.270 nan 0.000 0.432 86 G N -0.450 108.302 108.800 -0.080 0.000 2.432 86 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 86 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 86 G C 1.401 176.384 174.900 0.138 0.000 1.135 86 G CA 0.507 45.642 45.100 0.058 0.000 0.767 86 G HN 0.343 nan 8.290 nan 0.000 0.550 87 Y N 1.689 121.993 120.300 0.007 0.000 2.286 87 Y HA 0.243 4.793 4.550 -0.000 0.000 0.293 87 Y C 2.798 178.646 175.900 -0.087 0.000 1.124 87 Y CA 0.932 59.020 58.100 -0.019 0.000 1.178 87 Y CB -0.199 38.245 38.460 -0.027 0.000 1.010 87 Y HN 0.217 nan 8.280 nan 0.000 0.536 88 A N -1.472 121.240 122.820 -0.180 0.000 2.016 88 A HA 0.006 4.325 4.320 -0.000 0.000 0.217 88 A C 1.019 178.183 177.584 -0.700 0.000 1.162 88 A CA 1.229 52.995 52.037 -0.453 0.000 0.662 88 A CB -0.558 18.180 19.000 -0.436 0.000 0.812 88 A HN 0.546 nan 8.150 nan 0.000 0.450 89 Y N -0.209 120.016 120.300 -0.125 0.000 2.954 89 Y HA 0.393 4.943 4.550 -0.000 0.000 0.144 89 Y C -0.120 175.730 175.900 -0.083 0.000 0.882 89 Y CA -0.058 57.982 58.100 -0.099 0.000 1.796 89 Y CB 0.098 38.506 38.460 -0.086 0.000 1.228 89 Y HN 0.371 nan 8.280 nan 0.000 0.369 90 D N -2.022 118.460 120.400 0.136 0.000 2.599 90 D HA 0.325 4.964 4.640 -0.000 0.000 0.252 90 D C -0.087 176.283 176.300 0.116 0.000 1.232 90 D CA -0.828 53.220 54.000 0.081 0.000 0.819 90 D CB 0.982 41.819 40.800 0.061 0.000 1.401 90 D HN 0.018 nan 8.370 nan 0.000 0.429 91 R N -0.480 120.117 120.500 0.162 0.000 2.152 91 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 91 R C 1.782 178.245 176.300 0.271 0.000 1.117 91 R CA 0.806 57.086 56.100 0.301 0.000 0.981 91 R CB -0.093 30.396 30.300 0.316 0.000 0.870 91 R HN 0.393 nan 8.270 nan 0.000 0.451 92 R N 0.864 121.456 120.500 0.152 0.000 2.276 92 R HA -0.113 4.227 4.340 -0.000 0.000 0.203 92 R C 1.322 177.667 176.300 0.074 0.000 1.017 92 R CA 1.142 57.308 56.100 0.109 0.000 1.010 92 R CB -0.003 30.281 30.300 -0.027 0.000 0.900 92 R HN 0.166 nan 8.270 nan 0.000 0.469 93 D N -0.529 119.889 120.400 0.030 0.000 2.219 93 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 93 D C -0.095 176.171 176.300 -0.056 0.000 0.970 93 D CA 0.492 54.471 54.000 -0.036 0.000 0.851 93 D CB 0.317 41.076 40.800 -0.069 0.000 0.943 93 D HN -0.092 nan 8.370 nan 0.000 0.488 94 V N 1.569 121.428 119.914 -0.092 0.000 2.439 94 V HA 0.296 4.415 4.120 -0.000 0.000 0.271 94 V C 0.618 176.722 176.094 0.017 0.000 1.040 94 V CA 0.334 62.540 62.300 -0.157 0.000 1.002 94 V CB 0.402 31.862 31.823 -0.605 0.000 1.000 94 V HN 0.351 nan 8.190 nan 0.000 0.477 95 T N 1.375 115.948 114.554 0.032 0.000 2.887 95 T HA 0.591 4.941 4.350 -0.000 0.000 0.292 95 T C 1.160 175.898 174.700 0.064 0.000 1.087 95 T CA -0.011 62.136 62.100 0.080 0.000 1.009 95 T CB 1.875 70.783 68.868 0.065 0.000 1.203 95 T HN 0.534 nan 8.240 nan 0.000 0.518 96 G N 0.186 109.053 108.800 0.111 0.000 2.408 96 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 96 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 96 G C 1.439 176.197 174.900 -0.237 0.000 1.150 96 G CA 0.826 45.987 45.100 0.103 0.000 0.776 96 G HN 0.923 nan 8.290 nan 0.000 0.542 97 R N 0.180 120.516 120.500 -0.273 0.000 2.081 97 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 97 R C 2.451 178.562 176.300 -0.316 0.000 1.131 97 R CA 1.881 57.677 56.100 -0.508 0.000 0.960 97 R CB -0.473 29.734 30.300 -0.154 0.000 0.856 97 R HN 0.477 nan 8.270 nan 0.000 0.436 98 Q N 0.466 120.173 119.800 -0.155 0.000 2.050 98 Q HA -0.162 4.177 4.340 -0.000 0.000 0.202 98 Q C 2.252 178.149 176.000 -0.171 0.000 0.980 98 Q CA 1.782 57.522 55.803 -0.106 0.000 0.840 98 Q CB -0.061 28.678 28.738 0.000 0.000 0.898 98 Q HN 0.457 nan 8.270 nan 0.000 0.424 99 L N 0.075 121.220 121.223 -0.131 0.000 2.093 99 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 99 L C 2.480 179.240 176.870 -0.184 0.000 1.085 99 L CA 1.068 55.790 54.840 -0.198 0.000 0.755 99 L CB -0.428 41.623 42.059 -0.013 0.000 0.904 99 L HN 0.291 nan 8.230 nan 0.000 0.435 100 A N -0.206 122.529 122.820 -0.143 0.000 1.898 100 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 100 A C 2.133 179.648 177.584 -0.116 0.000 1.181 100 A CA 1.907 53.889 52.037 -0.092 0.000 0.620 100 A CB -0.649 18.114 19.000 -0.396 0.000 0.819 100 A HN 0.444 nan 8.150 nan 0.000 0.442 101 N N 0.403 118.975 118.700 -0.213 0.000 2.104 101 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 101 N C 1.630 177.016 175.510 -0.208 0.000 1.024 101 N CA 1.837 54.778 53.050 -0.182 0.000 0.853 101 N CB -0.432 37.946 38.487 -0.183 0.000 1.008 101 N HN 0.193 nan 8.380 nan 0.000 0.424 102 V N 0.333 120.036 119.914 -0.351 0.000 2.407 102 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 102 V C 1.809 177.714 176.094 -0.315 0.000 1.055 102 V CA 1.344 63.340 62.300 -0.506 0.000 1.049 102 V CB -0.779 30.412 31.823 -1.053 0.000 0.662 102 V HN 0.259 nan 8.190 nan 0.000 0.455 103 Y N 0.627 120.818 120.300 -0.182 0.000 2.242 103 Y HA -0.065 4.485 4.550 -0.000 0.000 0.291 103 Y C 2.509 178.358 175.900 -0.084 0.000 1.137 103 Y CA 0.795 58.841 58.100 -0.089 0.000 1.181 103 Y CB -1.084 37.365 38.460 -0.019 0.000 0.989 103 Y HN 0.185 nan 8.280 nan 0.000 0.527 104 A N -0.048 122.805 122.820 0.056 0.000 1.902 104 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 104 A C 2.183 179.746 177.584 -0.034 0.000 1.181 104 A CA 1.620 53.650 52.037 -0.013 0.000 0.623 104 A CB -0.501 18.472 19.000 -0.045 0.000 0.818 104 A HN 0.383 nan 8.150 nan 0.000 0.443 105 Q N -0.516 119.248 119.800 -0.060 0.000 2.079 105 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 105 Q C 2.222 178.194 176.000 -0.047 0.000 0.974 105 Q CA 2.031 57.796 55.803 -0.064 0.000 0.840 105 Q CB -0.993 27.686 28.738 -0.097 0.000 0.898 105 Q HN 0.691 nan 8.270 nan 0.000 0.430 106 T N 2.120 116.647 114.554 -0.045 0.000 2.737 106 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 106 T C 2.143 176.818 174.700 -0.043 0.000 1.038 106 T CA 0.823 62.900 62.100 -0.037 0.000 1.144 106 T CB -0.270 68.597 68.868 -0.002 0.000 0.866 106 T HN 0.123 nan 8.240 nan 0.000 0.434 107 L N 0.725 121.947 121.223 -0.003 0.000 2.093 107 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 107 L C 2.987 179.876 176.870 0.032 0.000 1.085 107 L CA 1.189 56.028 54.840 -0.001 0.000 0.755 107 L CB -0.857 41.223 42.059 0.034 0.000 0.904 107 L HN 0.379 nan 8.230 nan 0.000 0.435 108 G N -0.984 107.824 108.800 0.012 0.000 2.418 108 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 108 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 108 G C 1.576 176.531 174.900 0.091 0.000 1.158 108 G CA 1.258 46.384 45.100 0.042 0.000 0.771 108 G HN 0.269 nan 8.290 nan 0.000 0.545 109 T N 1.158 115.729 114.554 0.029 0.000 2.821 109 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 109 T C 2.389 177.094 174.700 0.008 0.000 1.046 109 T CA 0.744 62.852 62.100 0.014 0.000 1.139 109 T CB -0.098 68.758 68.868 -0.019 0.000 0.871 109 T HN 0.236 nan 8.240 nan 0.000 0.454 110 I N 0.297 120.850 120.570 -0.027 0.000 2.179 110 I HA -0.116 4.053 4.170 -0.000 0.000 0.242 110 I C 2.077 178.221 176.117 0.045 0.000 1.088 110 I CA 1.257 62.511 61.300 -0.077 0.000 1.357 110 I CB -0.336 37.474 38.000 -0.317 0.000 1.051 110 I HN 0.151 nan 8.210 nan 0.000 0.409 111 F N 1.272 121.212 119.950 -0.018 0.000 2.171 111 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 111 F C 2.383 178.201 175.800 0.030 0.000 1.090 111 F CA 1.900 59.926 58.000 0.043 0.000 1.293 111 F CB -0.264 38.785 39.000 0.081 0.000 1.013 111 F HN -0.050 nan 8.300 nan 0.000 0.486 112 T N -1.019 113.586 114.554 0.086 0.000 2.925 112 T HA -0.041 4.309 4.350 -0.000 0.000 0.245 112 T C 1.617 176.293 174.700 -0.041 0.000 1.025 112 T CA 1.144 63.247 62.100 0.005 0.000 1.149 112 T CB -0.067 68.857 68.868 0.093 0.000 0.866 112 T HN 0.081 nan 8.240 nan 0.000 0.437 113 E N 1.157 121.346 120.200 -0.017 0.000 2.033 113 E HA 0.077 4.427 4.350 -0.000 0.000 0.189 113 E C 1.167 177.747 176.600 -0.033 0.000 0.979 113 E CA 0.753 57.140 56.400 -0.023 0.000 0.802 113 E CB 0.063 29.755 29.700 -0.013 0.000 0.763 113 E HN 0.465 nan 8.360 nan 0.000 0.449 114 Q N -0.921 118.860 119.800 -0.032 0.000 2.584 114 Q HA 0.243 4.583 4.340 -0.000 0.000 0.218 114 Q C 0.978 176.959 176.000 -0.032 0.000 1.079 114 Q CA 0.084 55.874 55.803 -0.022 0.000 1.008 114 Q CB 0.767 29.503 28.738 -0.004 0.000 1.267 114 Q HN 0.283 nan 8.270 nan 0.000 0.586 115 A N 1.146 123.959 122.820 -0.010 0.000 1.897 115 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 115 A C 0.632 178.204 177.584 -0.019 0.000 1.181 115 A CA 1.252 53.279 52.037 -0.017 0.000 0.620 115 A CB 0.134 19.133 19.000 -0.002 0.000 0.821 115 A HN 0.505 nan 8.150 nan 0.000 0.443 116 K N 0.566 120.978 120.400 0.019 0.000 2.426 116 K HA 0.397 4.717 4.320 -0.000 0.000 0.254 116 K C -3.009 173.650 176.600 0.099 0.000 0.936 116 K CA -2.426 53.883 56.287 0.036 0.000 0.801 116 K CB 1.895 34.428 32.500 0.055 0.000 1.139 116 K HN 0.061 nan 8.250 nan 0.000 0.424 117 P HA -0.009 nan 4.420 nan 0.000 0.272 117 P C -0.879 176.627 177.300 0.345 0.000 1.230 117 P CA -0.226 63.006 63.100 0.220 0.000 0.788 117 P CB 0.388 32.253 31.700 0.276 0.000 0.949 118 Y N 0.447 120.851 120.300 0.172 0.000 2.377 118 Y HA 0.067 4.617 4.550 -0.000 0.000 0.330 118 Y C 1.326 177.306 175.900 0.134 0.000 1.108 118 Y CA -0.236 57.945 58.100 0.135 0.000 1.308 118 Y CB 0.045 38.590 38.460 0.141 0.000 1.216 118 Y HN 0.381 nan 8.280 nan 0.000 0.518 119 E N 3.312 123.608 120.200 0.160 0.000 2.110 119 E HA 0.301 4.650 4.350 -0.000 0.000 0.300 119 E C -0.772 175.917 176.600 0.149 0.000 1.278 119 E CA -0.275 56.186 56.400 0.101 0.000 1.365 119 E CB -0.070 29.653 29.700 0.038 0.000 1.283 119 E HN 0.385 nan 8.360 nan 0.000 0.490 120 V N -2.062 117.985 119.914 0.221 0.000 3.114 120 V HA 0.572 4.692 4.120 -0.000 0.000 0.308 120 V C -0.772 175.421 176.094 0.165 0.000 1.168 120 V CA -1.015 61.411 62.300 0.209 0.000 1.015 120 V CB 2.502 34.480 31.823 0.259 0.000 1.050 120 V HN 0.192 nan 8.190 nan 0.000 0.433 121 E N 1.512 121.744 120.200 0.053 0.000 2.275 121 E HA 0.683 5.033 4.350 -0.000 0.000 0.270 121 E C -2.118 174.391 176.600 -0.151 0.000 0.882 121 E CA -0.725 55.669 56.400 -0.011 0.000 0.758 121 E CB 2.245 31.948 29.700 0.006 0.000 1.195 121 E HN 0.670 nan 8.360 nan 0.000 0.419 122 L N 2.270 123.377 121.223 -0.192 0.000 2.354 122 L HA 0.521 4.861 4.340 -0.000 0.000 0.269 122 L C -0.866 175.843 176.870 -0.268 0.000 1.005 122 L CA -0.851 53.770 54.840 -0.365 0.000 0.819 122 L CB 1.729 43.531 42.059 -0.428 0.000 1.311 122 L HN 0.650 nan 8.230 nan 0.000 0.423 123 C N 2.803 121.897 119.300 -0.342 0.000 2.396 123 C HA 0.855 5.314 4.460 -0.000 0.000 0.321 123 C C -0.801 174.161 174.990 -0.048 0.000 1.233 123 C CA -0.487 58.466 59.018 -0.108 0.000 1.440 123 C CB 0.874 28.617 27.740 0.005 0.000 2.110 123 C HN 0.520 nan 8.230 nan 0.000 0.473 124 V N 5.873 125.877 119.914 0.149 0.000 2.409 124 V HA 0.802 4.921 4.120 -0.000 0.000 0.291 124 V C 0.498 176.818 176.094 0.377 0.000 1.020 124 V CA 0.014 62.486 62.300 0.288 0.000 0.848 124 V CB 1.263 33.275 31.823 0.315 0.000 0.990 124 V HN 1.168 nan 8.190 nan 0.000 0.430 125 A N 4.302 127.370 122.820 0.414 0.000 2.380 125 A HA 0.921 5.241 4.320 -0.000 0.000 0.315 125 A C -0.640 177.136 177.584 0.319 0.000 1.101 125 A CA -0.608 51.631 52.037 0.338 0.000 0.771 125 A CB 1.754 20.918 19.000 0.274 0.000 1.287 125 A HN 0.809 nan 8.150 nan 0.000 0.436 126 E N 0.756 121.094 120.200 0.230 0.000 2.331 126 E HA 0.600 4.950 4.350 -0.000 0.000 0.275 126 E C -1.266 175.402 176.600 0.113 0.000 0.895 126 E CA -0.687 55.827 56.400 0.191 0.000 0.753 126 E CB 2.133 31.957 29.700 0.207 0.000 1.216 126 E HN 0.800 nan 8.360 nan 0.000 0.434 127 V N 0.040 120.002 119.914 0.081 0.000 3.166 127 V HA 0.913 5.033 4.120 -0.000 0.000 0.317 127 V C 0.289 176.388 176.094 0.008 0.000 1.136 127 V CA -0.615 61.706 62.300 0.035 0.000 1.035 127 V CB 1.033 32.871 31.823 0.024 0.000 1.110 127 V HN 0.849 nan 8.190 nan 0.000 0.450 128 A N -0.334 122.493 122.820 0.013 0.000 2.406 128 A HA 0.470 4.790 4.320 -0.000 0.000 0.243 128 A C 0.069 177.658 177.584 0.009 0.000 1.082 128 A CA 0.074 52.134 52.037 0.039 0.000 0.786 128 A CB -0.637 18.390 19.000 0.046 0.000 1.029 128 A HN 1.045 nan 8.150 nan 0.000 0.495 129 H N -1.191 117.932 119.070 0.088 0.000 2.603 129 H HA 0.285 4.841 4.556 -0.000 0.000 0.370 129 H C -0.305 175.105 175.328 0.137 0.000 1.225 129 H CA 0.782 56.902 56.048 0.121 0.000 1.410 129 H CB 0.208 30.035 29.762 0.108 0.000 1.495 129 H HN 0.633 nan 8.280 nan 0.000 0.602 130 Y N 0.793 121.177 120.300 0.141 0.000 2.717 130 Y HA 0.120 4.670 4.550 -0.000 0.000 0.330 130 Y C 1.393 177.340 175.900 0.078 0.000 1.217 130 Y CA 1.252 59.403 58.100 0.084 0.000 1.506 130 Y CB -0.133 38.370 38.460 0.073 0.000 1.268 130 Y HN 0.896 nan 8.280 nan 0.000 0.561 131 G N 3.677 112.168 108.800 -0.514 0.000 2.155 131 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 131 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 131 G C -0.011 174.798 174.900 -0.151 0.000 0.983 131 G CA 0.327 45.175 45.100 -0.420 0.000 0.676 131 G HN 0.633 nan 8.290 nan 0.000 0.528 132 E N -0.316 119.847 120.200 -0.062 0.000 2.263 132 E HA 0.602 4.951 4.350 -0.000 0.000 0.264 132 E C -0.581 176.014 176.600 -0.009 0.000 0.923 132 E CA -0.557 55.841 56.400 -0.005 0.000 0.802 132 E CB 1.366 31.106 29.700 0.067 0.000 1.228 132 E HN 0.106 nan 8.360 nan 0.000 0.417 133 T N 2.244 116.796 114.554 -0.002 0.000 2.756 133 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 133 T C -0.520 174.187 174.700 0.011 0.000 0.985 133 T CA -0.592 61.505 62.100 -0.006 0.000 0.955 133 T CB 0.682 69.542 68.868 -0.013 0.000 0.930 133 T HN 0.268 nan 8.240 nan 0.000 0.451 134 K N 2.425 122.832 120.400 0.011 0.000 2.546 134 K HA 0.468 4.787 4.320 -0.000 0.000 0.264 134 K C -0.804 175.799 176.600 0.005 0.000 0.937 134 K CA -0.937 55.361 56.287 0.019 0.000 0.833 134 K CB 2.000 34.527 32.500 0.044 0.000 1.378 134 K HN 0.419 nan 8.250 nan 0.000 0.432 135 R N 2.539 123.041 120.500 0.003 0.000 2.594 135 R HA 0.218 4.558 4.340 -0.000 0.000 0.272 135 R C -2.275 174.019 176.300 -0.009 0.000 1.074 135 R CA -1.447 54.649 56.100 -0.005 0.000 1.105 135 R CB 0.140 30.434 30.300 -0.011 0.000 1.008 135 R HN 0.361 nan 8.270 nan 0.000 0.472 136 P HA 0.004 nan 4.420 nan 0.000 0.272 136 P C -0.962 176.311 177.300 -0.046 0.000 1.223 136 P CA 0.119 63.209 63.100 -0.017 0.000 0.784 136 P CB 0.665 32.352 31.700 -0.023 0.000 0.923 137 E N 1.395 121.571 120.200 -0.039 0.000 2.199 137 E HA 0.498 4.848 4.350 -0.000 0.000 0.269 137 E C -1.082 175.404 176.600 -0.191 0.000 0.899 137 E CA -0.713 55.598 56.400 -0.147 0.000 0.772 137 E CB 1.347 31.009 29.700 -0.064 0.000 1.155 137 E HN 0.181 nan 8.360 nan 0.000 0.408 138 L N 2.869 123.862 121.223 -0.383 0.000 2.362 138 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 138 L C -1.293 175.299 176.870 -0.462 0.000 0.998 138 L CA -0.539 54.138 54.840 -0.272 0.000 0.820 138 L CB 0.856 42.804 42.059 -0.184 0.000 1.270 138 L HN 0.483 nan 8.230 nan 0.000 0.415 139 Y N 2.037 122.337 120.300 -0.001 0.000 2.376 139 Y HA 0.613 5.163 4.550 -0.000 0.000 0.340 139 Y C 0.037 175.919 175.900 -0.030 0.000 0.965 139 Y CA -0.709 57.382 58.100 -0.015 0.000 1.078 139 Y CB 2.003 40.473 38.460 0.016 0.000 1.193 139 Y HN 0.433 nan 8.280 nan 0.000 0.452 140 R N 3.798 124.346 120.500 0.079 0.000 2.338 140 R HA 0.694 5.034 4.340 -0.000 0.000 0.317 140 R C -1.907 174.394 176.300 0.001 0.000 0.968 140 R CA -0.653 55.450 56.100 0.006 0.000 0.849 140 R CB 0.621 30.899 30.300 -0.038 0.000 1.128 140 R HN 0.736 nan 8.270 nan 0.000 0.448 141 I N 3.523 124.073 120.570 -0.033 0.000 2.436 141 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 141 I C 0.372 176.435 176.117 -0.089 0.000 1.010 141 I CA -0.388 60.881 61.300 -0.051 0.000 1.098 141 I CB 2.121 40.109 38.000 -0.020 0.000 1.266 141 I HN 0.654 nan 8.210 nan 0.000 0.434 142 T N 1.277 115.742 114.554 -0.148 0.000 2.936 142 T HA 0.334 4.684 4.350 -0.000 0.000 0.282 142 T C 1.243 175.794 174.700 -0.248 0.000 1.003 142 T CA -0.440 61.527 62.100 -0.222 0.000 1.005 142 T CB 0.657 69.285 68.868 -0.401 0.000 1.097 142 T HN 0.609 nan 8.240 nan 0.000 0.532 143 Y N 0.637 120.912 120.300 -0.042 0.000 2.283 143 Y HA -0.156 4.394 4.550 -0.000 0.000 0.285 143 Y C 1.697 177.518 175.900 -0.132 0.000 1.176 143 Y CA 1.579 59.678 58.100 -0.003 0.000 1.229 143 Y CB -0.987 37.517 38.460 0.074 0.000 0.975 143 Y HN 0.677 nan 8.280 nan 0.000 0.537 144 D N -0.698 119.275 120.400 -0.712 0.000 2.350 144 D HA 0.147 4.787 4.640 -0.000 0.000 0.213 144 D C 1.730 177.775 176.300 -0.424 0.000 1.031 144 D CA 0.649 54.130 54.000 -0.865 0.000 0.861 144 D CB 0.054 40.092 40.800 -1.270 0.000 0.926 144 D HN 0.566 nan 8.370 nan 0.000 0.520 145 G N -0.131 108.499 108.800 -0.284 0.000 2.144 145 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 145 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 145 G C 0.058 174.862 174.900 -0.161 0.000 0.988 145 G CA 0.077 45.082 45.100 -0.159 0.000 0.659 145 G HN 0.362 nan 8.290 nan 0.000 0.522 146 S N 0.005 115.570 115.700 -0.226 0.000 2.545 146 S HA 0.639 5.109 4.470 -0.000 0.000 0.275 146 S C 0.195 174.722 174.600 -0.122 0.000 1.299 146 S CA -0.104 57.991 58.200 -0.175 0.000 1.048 146 S CB 1.758 64.828 63.200 -0.216 0.000 0.938 146 S HN 0.747 nan 8.310 nan 0.000 0.496 147 I N 2.303 122.829 120.570 -0.074 0.000 2.465 147 I HA 0.722 4.891 4.170 -0.000 0.000 0.291 147 I C -0.759 175.354 176.117 -0.007 0.000 1.014 147 I CA -0.754 60.532 61.300 -0.023 0.000 1.093 147 I CB 1.207 39.203 38.000 -0.006 0.000 1.267 147 I HN 0.667 nan 8.210 nan 0.000 0.431 148 A N 5.441 128.268 122.820 0.011 0.000 2.356 148 A HA 0.445 4.765 4.320 -0.000 0.000 0.310 148 A C -1.290 176.286 177.584 -0.014 0.000 1.075 148 A CA -0.587 51.439 52.037 -0.019 0.000 0.746 148 A CB 1.225 20.187 19.000 -0.063 0.000 1.221 148 A HN 0.699 nan 8.150 nan 0.000 0.443 149 D N 2.289 122.654 120.400 -0.057 0.000 2.380 149 D HA 0.252 4.892 4.640 -0.000 0.000 0.230 149 D C -0.527 175.625 176.300 -0.247 0.000 1.154 149 D CA 0.155 54.045 54.000 -0.184 0.000 0.859 149 D CB 0.660 41.383 40.800 -0.128 0.000 1.045 149 D HN 0.392 nan 8.370 nan 0.000 0.495 150 E N 4.499 124.514 120.200 -0.308 0.000 2.156 150 E HA 0.212 4.562 4.350 -0.000 0.000 0.279 150 E C -1.601 174.760 176.600 -0.397 0.000 0.965 150 E CA -1.761 54.432 56.400 -0.344 0.000 0.789 150 E CB 1.959 31.461 29.700 -0.330 0.000 1.098 150 E HN 0.377 nan 8.360 nan 0.000 0.397 151 P HA 0.037 nan 4.420 nan 0.000 0.239 151 P C 0.444 177.433 177.300 -0.519 0.000 1.188 151 P CA 0.972 63.758 63.100 -0.524 0.000 0.794 151 P CB 0.576 31.892 31.700 -0.640 0.000 0.937 152 H N -1.390 117.438 119.070 -0.403 0.000 2.408 152 H HA 0.281 4.837 4.556 -0.000 0.000 0.271 152 H C 0.379 175.434 175.328 -0.455 0.000 0.957 152 H CA -0.102 55.645 56.048 -0.502 0.000 1.170 152 H CB 0.378 29.705 29.762 -0.724 0.000 1.458 152 H HN 0.086 nan 8.280 nan 0.000 0.491 153 F N -1.077 118.711 119.950 -0.270 0.000 2.686 153 F HA 0.667 5.193 4.527 -0.000 0.000 0.311 153 F C -1.839 173.877 175.800 -0.140 0.000 1.128 153 F CA -1.464 56.409 58.000 -0.213 0.000 0.946 153 F CB 1.218 40.072 39.000 -0.243 0.000 1.336 153 F HN -0.311 nan 8.300 nan 0.000 0.457 154 V N 1.851 121.845 119.914 0.134 0.000 2.760 154 V HA 0.744 4.864 4.120 -0.000 0.000 0.309 154 V C -1.144 175.035 176.094 0.142 0.000 1.077 154 V CA -0.827 61.516 62.300 0.072 0.000 0.910 154 V CB 1.980 33.808 31.823 0.007 0.000 1.008 154 V HN 0.812 nan 8.190 nan 0.000 0.424 155 V N 5.489 125.477 119.914 0.122 0.000 2.531 155 V HA 0.642 4.762 4.120 -0.000 0.000 0.301 155 V C -0.392 175.729 176.094 0.045 0.000 1.034 155 V CA -0.350 62.004 62.300 0.091 0.000 0.865 155 V CB 1.801 33.688 31.823 0.106 0.000 0.995 155 V HN 0.892 nan 8.190 nan 0.000 0.424 156 M N 2.877 122.490 119.600 0.021 0.000 2.501 156 M HA 0.810 5.290 4.480 -0.000 0.000 0.293 156 M C 0.210 176.513 176.300 0.004 0.000 1.192 156 M CA -0.316 54.985 55.300 0.001 0.000 0.886 156 M CB 2.446 35.020 32.600 -0.042 0.000 1.710 156 M HN 0.943 nan 8.290 nan 0.000 0.457 157 G N 0.865 109.675 108.800 0.017 0.000 2.731 157 G HA2 0.324 4.284 3.960 -0.000 0.000 0.686 157 G HA3 0.324 4.284 3.960 -0.000 0.000 0.686 157 G C 0.105 175.024 174.900 0.031 0.000 1.395 157 G CA -0.141 44.976 45.100 0.027 0.000 0.870 157 G HN 1.673 nan 8.290 nan 0.000 0.591 158 G N -0.123 108.699 108.800 0.036 0.000 2.547 158 G HA2 0.273 4.232 3.960 -0.000 0.000 0.271 158 G HA3 0.273 4.232 3.960 -0.000 0.000 0.271 158 G C 0.704 175.622 174.900 0.029 0.000 1.209 158 G CA 1.311 46.430 45.100 0.031 0.000 0.959 158 G HN 2.852 nan 8.290 nan 0.000 0.563 159 T N -1.858 112.711 114.554 0.024 0.000 2.910 159 T HA 0.556 4.906 4.350 -0.000 0.000 0.323 159 T C 1.543 176.256 174.700 0.023 0.000 1.091 159 T CA 0.815 62.929 62.100 0.023 0.000 0.960 159 T CB 0.864 69.743 68.868 0.018 0.000 1.024 159 T HN 1.575 nan 8.240 nan 0.000 0.509 160 T N 0.391 114.962 114.554 0.029 0.000 2.857 160 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 160 T C 1.499 176.218 174.700 0.032 0.000 1.048 160 T CA 0.634 62.754 62.100 0.032 0.000 1.139 160 T CB -0.316 68.577 68.868 0.041 0.000 0.874 160 T HN 0.596 nan 8.240 nan 0.000 0.455 161 E N 1.826 122.044 120.200 0.030 0.000 2.058 161 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 161 E C -0.279 176.332 176.600 0.019 0.000 0.997 161 E CA 1.589 58.006 56.400 0.029 0.000 0.801 161 E CB -0.922 28.794 29.700 0.026 0.000 0.746 161 E HN 0.525 nan 8.360 nan 0.000 0.450 162 P HA -0.112 nan 4.420 nan 0.000 0.220 162 P C 1.493 178.785 177.300 -0.013 0.000 1.148 162 P CA 1.172 64.272 63.100 0.001 0.000 0.803 162 P CB -0.087 31.614 31.700 0.001 0.000 0.782 163 I N -0.185 120.377 120.570 -0.012 0.000 2.406 163 I HA -0.107 4.062 4.170 -0.000 0.000 0.249 163 I C 2.627 178.704 176.117 -0.067 0.000 1.122 163 I CA 1.091 62.370 61.300 -0.036 0.000 1.431 163 I CB -0.820 37.169 38.000 -0.018 0.000 1.087 163 I HN -0.113 nan 8.210 nan 0.000 0.424 164 A N 1.269 124.081 122.820 -0.013 0.000 1.898 164 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 164 A C 2.017 179.598 177.584 -0.005 0.000 1.181 164 A CA 2.059 54.115 52.037 0.032 0.000 0.620 164 A CB -0.993 18.084 19.000 0.128 0.000 0.819 164 A HN 0.470 nan 8.150 nan 0.000 0.442 165 N N 0.003 118.705 118.700 0.003 0.000 2.188 165 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 165 N C 1.853 177.341 175.510 -0.036 0.000 1.018 165 N CA 0.914 53.967 53.050 0.005 0.000 0.858 165 N CB -0.214 38.280 38.487 0.012 0.000 0.989 165 N HN 0.488 nan 8.380 nan 0.000 0.426 166 A N 0.757 123.537 122.820 -0.066 0.000 1.969 166 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 166 A C 2.056 179.558 177.584 -0.136 0.000 1.169 166 A CA 0.894 52.883 52.037 -0.081 0.000 0.635 166 A CB -0.397 18.559 19.000 -0.072 0.000 0.810 166 A HN 0.187 nan 8.150 nan 0.000 0.445 167 L N -1.205 119.861 121.223 -0.262 0.000 2.162 167 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 167 L C 2.428 179.093 176.870 -0.343 0.000 1.086 167 L CA 1.040 55.599 54.840 -0.468 0.000 0.778 167 L CB -0.307 41.102 42.059 -1.084 0.000 0.928 167 L HN 0.296 nan 8.230 nan 0.000 0.446 168 K N -0.263 120.032 120.400 -0.175 0.000 2.160 168 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 168 K C 1.902 178.553 176.600 0.085 0.000 1.047 168 K CA 1.248 57.603 56.287 0.114 0.000 0.930 168 K CB 0.108 32.702 32.500 0.157 0.000 0.720 168 K HN 0.276 nan 8.250 nan 0.000 0.450 169 E N -0.530 119.681 120.200 0.018 0.000 2.132 169 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 169 E C 2.028 178.630 176.600 0.003 0.000 0.951 169 E CA 1.117 57.526 56.400 0.015 0.000 0.843 169 E CB 0.072 29.772 29.700 -0.001 0.000 0.807 169 E HN 0.262 nan 8.360 nan 0.000 0.467 170 S N 0.052 115.739 115.700 -0.022 0.000 2.489 170 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 170 S C 0.950 175.533 174.600 -0.029 0.000 0.995 170 S CA -0.247 57.933 58.200 -0.034 0.000 0.934 170 S CB -0.622 62.546 63.200 -0.053 0.000 0.771 170 S HN 0.193 nan 8.310 nan 0.000 0.522 171 Y N 3.210 123.444 120.300 -0.109 0.000 2.650 171 Y HA 0.369 4.918 4.550 -0.000 0.000 0.331 171 Y C 0.175 176.038 175.900 -0.062 0.000 1.165 171 Y CA -0.500 57.549 58.100 -0.084 0.000 1.473 171 Y CB -0.106 38.326 38.460 -0.046 0.000 1.224 171 Y HN 0.334 nan 8.280 nan 0.000 0.533 172 A N 6.353 128.686 122.820 -0.812 0.000 2.318 172 A HA 0.376 4.696 4.320 -0.000 0.000 0.317 172 A C -0.631 176.381 177.584 -0.955 0.000 1.159 172 A CA -0.871 50.783 52.037 -0.638 0.000 0.799 172 A CB 0.536 19.339 19.000 -0.328 0.000 1.194 172 A HN 0.824 nan 8.150 nan 0.000 0.479 173 E N 2.288 122.128 120.200 -0.599 0.000 2.290 173 E HA 0.222 4.572 4.350 -0.000 0.000 0.277 173 E C -0.208 176.296 176.600 -0.159 0.000 1.035 173 E CA -0.046 56.174 56.400 -0.300 0.000 0.873 173 E CB 0.152 29.819 29.700 -0.055 0.000 1.029 173 E HN 0.664 nan 8.360 nan 0.000 0.419 174 N N 1.100 119.757 118.700 -0.072 0.000 2.818 174 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 174 N C -0.840 174.659 175.510 -0.019 0.000 1.108 174 N CA 0.771 53.806 53.050 -0.026 0.000 0.745 174 N CB -1.627 36.846 38.487 -0.024 0.000 1.104 174 N HN 0.472 nan 8.380 nan 0.000 0.557 175 A N 0.599 123.394 122.820 -0.041 0.000 2.425 175 A HA 0.489 4.808 4.320 -0.000 0.000 0.242 175 A C 1.163 178.800 177.584 0.088 0.000 1.077 175 A CA 0.446 52.466 52.037 -0.029 0.000 0.781 175 A CB 0.368 19.309 19.000 -0.100 0.000 1.020 175 A HN 0.496 nan 8.150 nan 0.000 0.494 176 S N 1.001 116.733 115.700 0.053 0.000 2.626 176 S HA 0.237 4.707 4.470 -0.000 0.000 0.257 176 S C 1.148 175.775 174.600 0.044 0.000 1.288 176 S CA 0.092 58.354 58.200 0.103 0.000 0.980 176 S CB 0.191 63.417 63.200 0.043 0.000 0.975 176 S HN 1.081 nan 8.310 nan 0.000 0.577 177 L N 1.157 122.383 121.223 0.006 0.000 1.994 177 L HA -0.045 4.294 4.340 -0.000 0.000 0.208 177 L C 2.563 179.304 176.870 -0.215 0.000 1.071 177 L CA 2.511 57.186 54.840 -0.276 0.000 0.745 177 L CB -1.893 40.079 42.059 -0.144 0.000 0.892 177 L HN 0.954 nan 8.230 nan 0.000 0.431 178 T N -0.647 113.844 114.554 -0.105 0.000 2.720 178 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 178 T C 1.632 176.282 174.700 -0.084 0.000 1.037 178 T CA 1.656 63.707 62.100 -0.082 0.000 1.144 178 T CB -0.446 68.393 68.868 -0.047 0.000 0.864 178 T HN 0.461 nan 8.240 nan 0.000 0.444 179 D N 1.127 121.482 120.400 -0.076 0.000 2.097 179 D HA -0.009 4.631 4.640 -0.000 0.000 0.197 179 D C 2.505 178.751 176.300 -0.090 0.000 0.984 179 D CA 1.231 55.188 54.000 -0.073 0.000 0.826 179 D CB -0.156 40.608 40.800 -0.061 0.000 0.973 179 D HN 0.400 nan 8.370 nan 0.000 0.460 180 A N 1.214 123.964 122.820 -0.116 0.000 1.902 180 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 180 A C 2.171 179.683 177.584 -0.120 0.000 1.181 180 A CA 0.921 52.887 52.037 -0.119 0.000 0.623 180 A CB -0.662 18.233 19.000 -0.176 0.000 0.818 180 A HN 0.208 nan 8.150 nan 0.000 0.443 181 L N -0.129 121.003 121.223 -0.152 0.000 2.017 181 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 181 L C 2.458 179.283 176.870 -0.074 0.000 1.073 181 L CA 2.010 56.781 54.840 -0.115 0.000 0.745 181 L CB -0.570 41.417 42.059 -0.120 0.000 0.894 181 L HN 0.351 nan 8.230 nan 0.000 0.432 182 R N -0.600 119.858 120.500 -0.069 0.000 2.081 182 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 182 R C 2.304 178.573 176.300 -0.051 0.000 1.131 182 R CA 1.810 57.878 56.100 -0.053 0.000 0.960 182 R CB -0.489 29.781 30.300 -0.050 0.000 0.856 182 R HN 0.405 nan 8.270 nan 0.000 0.436 183 I N 0.469 121.005 120.570 -0.057 0.000 2.361 183 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 183 I C 2.474 178.559 176.117 -0.053 0.000 1.133 183 I CA 1.180 62.447 61.300 -0.055 0.000 1.413 183 I CB -0.260 37.706 38.000 -0.056 0.000 1.073 183 I HN 0.214 nan 8.210 nan 0.000 0.424 184 A N 0.147 122.939 122.820 -0.047 0.000 1.898 184 A HA -0.060 4.259 4.320 -0.000 0.000 0.214 184 A C 2.369 179.931 177.584 -0.036 0.000 1.183 184 A CA 1.004 53.016 52.037 -0.041 0.000 0.622 184 A CB -0.719 18.263 19.000 -0.030 0.000 0.824 184 A HN 0.185 nan 8.150 nan 0.000 0.444 185 V N 0.161 120.054 119.914 -0.034 0.000 2.358 185 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 185 V C 3.031 179.109 176.094 -0.027 0.000 1.047 185 V CA 1.839 64.124 62.300 -0.025 0.000 1.035 185 V CB -1.226 30.582 31.823 -0.025 0.000 0.658 185 V HN 0.579 nan 8.190 nan 0.000 0.452 186 A N 0.079 122.878 122.820 -0.034 0.000 1.933 186 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 186 A C 2.358 179.920 177.584 -0.037 0.000 1.175 186 A CA 2.005 54.021 52.037 -0.034 0.000 0.628 186 A CB -0.644 18.333 19.000 -0.038 0.000 0.814 186 A HN 0.576 nan 8.150 nan 0.000 0.444 187 A N -0.836 121.955 122.820 -0.048 0.000 2.066 187 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 187 A C 2.052 179.611 177.584 -0.040 0.000 1.157 187 A CA 1.049 53.052 52.037 -0.058 0.000 0.670 187 A CB -0.397 18.547 19.000 -0.094 0.000 0.804 187 A HN 0.453 nan 8.150 nan 0.000 0.453 188 L N -1.046 120.160 121.223 -0.028 0.000 2.179 188 L HA -0.065 4.274 4.340 -0.000 0.000 0.208 188 L C 2.610 179.475 176.870 -0.009 0.000 1.096 188 L CA 0.669 55.501 54.840 -0.014 0.000 0.779 188 L CB -0.273 41.783 42.059 -0.006 0.000 0.922 188 L HN 0.327 nan 8.230 nan 0.000 0.443 189 R N 0.092 120.584 120.500 -0.012 0.000 2.193 189 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 189 R C 1.890 178.185 176.300 -0.008 0.000 1.110 189 R CA 0.979 57.073 56.100 -0.009 0.000 0.988 189 R CB -0.378 29.915 30.300 -0.012 0.000 0.871 189 R HN 0.264 nan 8.270 nan 0.000 0.458 190 A N 1.076 123.889 122.820 -0.012 0.000 2.258 190 A HA 0.140 4.460 4.320 -0.000 0.000 0.206 190 A C 0.877 178.459 177.584 -0.004 0.000 1.222 190 A CA 0.559 52.590 52.037 -0.010 0.000 0.822 190 A CB -0.264 18.726 19.000 -0.017 0.000 0.804 190 A HN 0.338 nan 8.150 nan 0.000 0.483 203 L N 2.561 123.783 121.223 -0.001 0.000 2.481 203 L HA 0.774 5.114 4.340 -0.000 0.000 0.255 203 L C 0.403 177.272 176.870 -0.001 0.000 1.192 203 L CA -0.073 54.767 54.840 0.000 0.000 0.924 203 L CB 0.790 42.849 42.059 0.000 0.000 1.179 203 L HN 0.303 nan 8.230 nan 0.000 0.491 204 G N 0.360 109.160 108.800 0.000 0.000 2.702 204 G HA2 0.451 4.411 3.960 -0.000 0.000 0.254 204 G HA3 0.451 4.411 3.960 -0.000 0.000 0.254 204 G C 0.873 175.774 174.900 0.002 0.000 1.380 204 G CA -0.238 44.861 45.100 -0.001 0.000 1.042 204 G HN 0.047 nan 8.290 nan 0.000 0.557 205 V N 0.987 120.902 119.914 0.002 0.000 2.332 205 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 205 V C 3.287 179.386 176.094 0.008 0.000 1.055 205 V CA 2.588 64.891 62.300 0.004 0.000 1.038 205 V CB -1.027 30.798 31.823 0.003 0.000 0.651 205 V HN 0.762 nan 8.190 nan 0.000 0.450 206 A N 0.310 123.134 122.820 0.007 0.000 2.067 206 A HA -0.108 4.211 4.320 -0.000 0.000 0.219 206 A C 2.140 179.730 177.584 0.010 0.000 1.158 206 A CA 1.775 53.817 52.037 0.008 0.000 0.661 206 A CB -0.362 18.641 19.000 0.005 0.000 0.801 206 A HN 0.724 nan 8.150 nan 0.000 0.452 207 S N -1.657 114.050 115.700 0.011 0.000 2.664 207 S HA 0.628 5.098 4.470 -0.000 0.000 0.245 207 S C -0.178 174.434 174.600 0.021 0.000 1.019 207 S CA -0.532 57.677 58.200 0.015 0.000 0.996 207 S CB -0.314 62.893 63.200 0.012 0.000 0.878 207 S HN 0.230 nan 8.310 nan 0.000 0.493 208 L N 1.214 122.451 121.223 0.022 0.000 2.401 208 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 208 L C -0.626 176.267 176.870 0.038 0.000 0.991 208 L CA -0.422 54.435 54.840 0.028 0.000 0.818 208 L CB 2.478 44.548 42.059 0.019 0.000 1.321 208 L HN 0.244 nan 8.230 nan 0.000 0.413 209 E N 2.371 122.602 120.200 0.052 0.000 2.155 209 E HA 0.579 4.929 4.350 -0.000 0.000 0.264 209 E C -1.755 174.888 176.600 0.071 0.000 0.886 209 E CA -0.494 55.946 56.400 0.067 0.000 0.752 209 E CB 2.068 31.821 29.700 0.088 0.000 1.133 209 E HN 0.283 nan 8.360 nan 0.000 0.414 210 V N 2.456 122.404 119.914 0.057 0.000 2.789 210 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 210 V C -0.634 175.477 176.094 0.027 0.000 1.073 210 V CA -0.515 61.816 62.300 0.052 0.000 0.921 210 V CB 1.667 33.498 31.823 0.014 0.000 1.009 210 V HN 0.810 nan 8.190 nan 0.000 0.426 211 A N 3.316 126.167 122.820 0.052 0.000 2.612 211 A HA 0.943 5.263 4.320 -0.000 0.000 0.293 211 A C -1.157 176.459 177.584 0.053 0.000 1.075 211 A CA -0.325 51.664 52.037 -0.079 0.000 0.680 211 A CB 2.042 20.855 19.000 -0.311 0.000 1.279 211 A HN 1.683 nan 8.150 nan 0.000 0.411 212 V N -1.384 118.485 119.914 -0.075 0.000 3.001 212 V HA 0.816 4.935 4.120 -0.000 0.000 0.314 212 V C -0.708 175.445 176.094 0.099 0.000 1.099 212 V CA -0.893 61.455 62.300 0.080 0.000 0.989 212 V CB 1.826 33.725 31.823 0.127 0.000 1.040 212 V HN 0.808 nan 8.190 nan 0.000 0.434 213 L N 2.384 123.733 121.223 0.211 0.000 2.335 213 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 213 L C -0.581 176.373 176.870 0.140 0.000 1.037 213 L CA -0.206 54.775 54.840 0.235 0.000 0.895 213 L CB 0.937 43.165 42.059 0.282 0.000 1.266 213 L HN 0.814 nan 8.230 nan 0.000 0.439 214 D N 2.618 123.090 120.400 0.120 0.000 2.352 214 D HA 0.188 4.828 4.640 -0.000 0.000 0.245 214 D C 1.006 177.348 176.300 0.070 0.000 1.224 214 D CA -0.094 53.960 54.000 0.089 0.000 0.879 214 D CB 1.832 42.689 40.800 0.095 0.000 1.057 214 D HN 0.531 nan 8.370 nan 0.000 0.491 215 A N 4.155 126.989 122.820 0.025 0.000 2.225 215 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 215 A C 1.814 179.471 177.584 0.121 0.000 1.164 215 A CA 0.855 52.919 52.037 0.045 0.000 0.710 215 A CB -0.392 18.599 19.000 -0.015 0.000 0.780 215 A HN 0.598 nan 8.150 nan 0.000 0.473 216 N N -0.590 118.185 118.700 0.126 0.000 2.336 216 N HA 0.005 4.745 4.740 -0.000 0.000 0.189 216 N C 0.329 175.974 175.510 0.225 0.000 1.113 216 N CA -0.023 53.159 53.050 0.221 0.000 0.858 216 N CB 0.089 38.663 38.487 0.144 0.000 0.970 216 N HN 0.125 nan 8.380 nan 0.000 0.471 217 R N 0.698 121.272 120.500 0.124 0.000 2.390 217 R HA 0.161 4.501 4.340 -0.000 0.000 0.291 217 R C -1.602 174.653 176.300 -0.075 0.000 1.070 217 R CA -1.660 54.449 56.100 0.015 0.000 1.014 217 R CB 0.362 30.683 30.300 0.036 0.000 1.007 217 R HN 0.140 nan 8.270 nan 0.000 0.466 218 P HA -0.100 nan 4.420 nan 0.000 0.215 218 P C 0.874 178.112 177.300 -0.104 0.000 1.157 218 P CA 1.476 64.318 63.100 -0.429 0.000 0.868 218 P CB 0.376 31.833 31.700 -0.405 0.000 0.788 219 R N -2.119 118.353 120.500 -0.046 0.000 2.493 219 R HA 0.214 4.554 4.340 -0.000 0.000 0.177 219 R C 0.337 176.647 176.300 0.017 0.000 0.861 219 R CA -0.087 56.021 56.100 0.012 0.000 1.083 219 R CB 0.584 30.885 30.300 0.001 0.000 1.328 219 R HN -0.106 nan 8.270 nan 0.000 0.615 220 R N 0.991 121.498 120.500 0.011 0.000 2.205 220 R HA 0.302 4.642 4.340 -0.000 0.000 0.342 220 R C 0.286 176.638 176.300 0.086 0.000 1.058 220 R CA 0.190 56.316 56.100 0.043 0.000 0.904 220 R CB 1.609 31.932 30.300 0.037 0.000 1.089 220 R HN 0.317 nan 8.270 nan 0.000 0.471 221 A N 4.307 127.199 122.820 0.120 0.000 2.016 221 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 221 A C 0.556 178.265 177.584 0.207 0.000 1.162 221 A CA 0.342 52.466 52.037 0.145 0.000 0.662 221 A CB -0.010 19.074 19.000 0.140 0.000 0.812 221 A HN 0.622 nan 8.150 nan 0.000 0.450 222 F N 1.253 121.265 119.950 0.102 0.000 2.543 222 F HA 0.416 4.943 4.527 -0.000 0.000 0.375 222 F C 0.714 176.575 175.800 0.102 0.000 1.075 222 F CA 0.209 58.285 58.000 0.128 0.000 1.225 222 F CB 0.310 39.379 39.000 0.116 0.000 1.099 222 F HN 0.056 nan 8.300 nan 0.000 0.561 223 R N 5.942 126.217 120.500 -0.375 0.000 2.564 223 R HA 0.363 4.703 4.340 -0.000 0.000 0.284 223 R C -1.006 175.056 176.300 -0.397 0.000 1.031 223 R CA -0.951 55.014 56.100 -0.225 0.000 0.904 223 R CB 1.742 31.996 30.300 -0.077 0.000 1.199 223 R HN 0.727 nan 8.270 nan 0.000 0.443 224 R N 3.468 123.837 120.500 -0.218 0.000 2.349 224 R HA 0.428 4.768 4.340 -0.000 0.000 0.299 224 R C -0.220 176.040 176.300 -0.067 0.000 1.027 224 R CA -0.362 55.652 56.100 -0.144 0.000 0.958 224 R CB 1.080 31.378 30.300 -0.003 0.000 1.047 224 R HN 0.444 nan 8.270 nan 0.000 0.468 225 I N 3.336 123.874 120.570 -0.054 0.000 2.371 225 I HA 0.186 4.356 4.170 -0.000 0.000 0.282 225 I C 0.269 176.380 176.117 -0.010 0.000 1.031 225 I CA -0.304 60.978 61.300 -0.029 0.000 1.180 225 I CB 1.323 39.300 38.000 -0.038 0.000 1.336 225 I HN 0.671 nan 8.210 nan 0.000 0.467 226 T N 1.312 115.866 114.554 -0.000 0.000 2.910 226 T HA 0.813 5.163 4.350 -0.000 0.000 0.287 226 T C 0.757 175.461 174.700 0.006 0.000 1.050 226 T CA -0.092 62.013 62.100 0.009 0.000 1.011 226 T CB 1.741 70.620 68.868 0.019 0.000 1.195 226 T HN 0.784 nan 8.240 nan 0.000 0.540 227 G N 1.537 110.342 108.800 0.008 0.000 2.652 227 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.318 227 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.318 227 G C 1.395 176.296 174.900 0.002 0.000 1.295 227 G CA 2.324 47.427 45.100 0.006 0.000 0.999 227 G HN 2.026 nan 8.290 nan 0.000 0.548 228 S N 0.523 116.224 115.700 0.002 0.000 2.370 228 S HA 0.062 4.531 4.470 -0.000 0.000 0.226 228 S C 2.754 177.353 174.600 -0.002 0.000 1.033 228 S CA 2.800 61.000 58.200 -0.000 0.000 1.011 228 S CB -0.757 62.443 63.200 0.001 0.000 0.852 228 S HN 2.102 nan 8.310 nan 0.000 0.457 229 A N 1.638 124.457 122.820 -0.002 0.000 1.902 229 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 229 A C 2.272 179.850 177.584 -0.010 0.000 1.181 229 A CA 1.666 53.700 52.037 -0.005 0.000 0.623 229 A CB -0.953 18.045 19.000 -0.004 0.000 0.818 229 A HN 0.619 nan 8.150 nan 0.000 0.443 230 L N -0.898 120.320 121.223 -0.009 0.000 2.093 230 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 230 L C 2.313 179.175 176.870 -0.014 0.000 1.085 230 L CA 2.202 57.034 54.840 -0.013 0.000 0.755 230 L CB -0.686 41.368 42.059 -0.008 0.000 0.904 230 L HN 0.337 nan 8.230 nan 0.000 0.435 231 Q N 0.023 119.817 119.800 -0.009 0.000 2.096 231 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 231 Q C 2.275 178.268 176.000 -0.012 0.000 0.982 231 Q CA 2.031 57.829 55.803 -0.009 0.000 0.850 231 Q CB -0.604 28.131 28.738 -0.006 0.000 0.901 231 Q HN 0.640 nan 8.270 nan 0.000 0.422 232 A N -0.187 122.626 122.820 -0.012 0.000 1.902 232 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 232 A C 2.097 179.670 177.584 -0.019 0.000 1.181 232 A CA 1.346 53.375 52.037 -0.013 0.000 0.623 232 A CB -0.613 18.381 19.000 -0.010 0.000 0.818 232 A HN 0.361 nan 8.150 nan 0.000 0.443 233 L N -0.399 120.810 121.223 -0.024 0.000 2.083 233 L HA -0.028 4.311 4.340 -0.000 0.000 0.209 233 L C 1.254 178.102 176.870 -0.037 0.000 1.083 233 L CA 0.813 55.632 54.840 -0.035 0.000 0.752 233 L CB -0.985 41.046 42.059 -0.047 0.000 0.899 233 L HN 0.313 nan 8.230 nan 0.000 0.433 234 L N 0.000 121.205 121.223 -0.031 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 234 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502