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 1jxh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQRINALTIA GTDPSGGAGI QADLKTFSAL GAYGCSVITA LVAENTCGVQ DATA SEQUENCE SVYRIEPDFV AAQLDSVFSD VRIDTTKIGM LAETDIVEAV AERLQRHHVR DATA SEQUENCE NVVLDTVMLX XXXXXLLSPS AIETLRVRLL PQVSLITPNL PEAAALLDAP DATA SEQUENCE HARTEQEMLA QGRALLAMGC EAVLMKGXXX XXXXXXDWLF TREGEQRFXX DATA SEQUENCE XRVNTKNTHG TGCTLSAALA ALRPRHRSWG ETVNEAKAWL SAALAQADTL DATA SEQUENCE EVGKGIGPVH HFHAWW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 Q N 2.453 122.236 119.800 -0.028 0.000 2.432 2 Q HA 0.351 4.691 4.340 -0.000 0.000 0.264 2 Q C -0.735 175.250 176.000 -0.026 0.000 1.035 2 Q CA -0.235 55.551 55.803 -0.028 0.000 0.908 2 Q CB 0.854 29.571 28.738 -0.036 0.000 1.280 2 Q HN 0.394 nan 8.270 nan 0.000 0.455 3 R N 2.336 122.822 120.500 -0.024 0.000 2.347 3 R HA 0.356 4.695 4.340 -0.000 0.000 0.304 3 R C -0.260 176.025 176.300 -0.026 0.000 1.072 3 R CA -0.269 55.819 56.100 -0.020 0.000 0.980 3 R CB -0.032 30.250 30.300 -0.030 0.000 0.986 3 R HN 0.833 nan 8.270 nan 0.000 0.448 4 I N 2.420 122.978 120.570 -0.019 0.000 2.465 4 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 4 I C -1.042 175.064 176.117 -0.019 0.000 1.014 4 I CA -0.805 60.473 61.300 -0.037 0.000 1.093 4 I CB 1.768 39.730 38.000 -0.065 0.000 1.267 4 I HN 0.341 nan 8.210 nan 0.000 0.431 5 N N 6.685 125.368 118.700 -0.028 0.000 2.408 5 N HA 0.631 5.371 4.740 -0.000 0.000 0.280 5 N C -0.902 174.536 175.510 -0.121 0.000 1.002 5 N CA -0.398 52.657 53.050 0.009 0.000 0.907 5 N CB 2.055 40.562 38.487 0.033 0.000 1.161 5 N HN 0.704 nan 8.380 nan 0.000 0.488 6 A N 1.672 124.333 122.820 -0.265 0.000 2.350 6 A HA 0.695 5.014 4.320 -0.000 0.000 0.324 6 A C -0.907 176.418 177.584 -0.432 0.000 1.118 6 A CA -0.620 51.066 52.037 -0.586 0.000 0.783 6 A CB 0.942 19.097 19.000 -1.408 0.000 1.236 6 A HN 0.576 nan 8.150 nan 0.000 0.457 7 L N 1.494 122.576 121.223 -0.235 0.000 2.346 7 L HA 0.825 5.164 4.340 -0.000 0.000 0.274 7 L C -0.072 176.938 176.870 0.234 0.000 1.007 7 L CA 0.141 54.990 54.840 0.015 0.000 0.818 7 L CB 2.301 44.317 42.059 -0.071 0.000 1.284 7 L HN 0.694 nan 8.230 nan 0.000 0.424 8 T N 5.483 120.218 114.554 0.301 0.000 2.841 8 T HA 0.665 5.014 4.350 -0.000 0.000 0.283 8 T C -0.743 174.019 174.700 0.104 0.000 1.000 8 T CA -0.403 61.837 62.100 0.234 0.000 0.977 8 T CB 0.505 69.444 68.868 0.119 0.000 0.979 8 T HN 0.510 nan 8.240 nan 0.000 0.446 9 I N 4.508 125.133 120.570 0.090 0.000 2.437 9 I HA 0.697 4.867 4.170 -0.000 0.000 0.279 9 I C 0.151 176.299 176.117 0.053 0.000 1.028 9 I CA -0.486 60.854 61.300 0.066 0.000 1.142 9 I CB 0.865 38.916 38.000 0.085 0.000 1.266 9 I HN 0.865 nan 8.210 nan 0.000 0.461 10 A N 4.315 127.158 122.820 0.039 0.000 2.506 10 A HA 0.864 5.184 4.320 -0.000 0.000 0.305 10 A C -0.532 177.072 177.584 0.034 0.000 1.166 10 A CA -0.378 51.678 52.037 0.031 0.000 0.638 10 A CB 0.563 19.570 19.000 0.012 0.000 1.336 10 A HN 0.587 nan 8.150 nan 0.000 0.493 11 G N -0.837 107.983 108.800 0.032 0.000 2.535 11 G HA2 0.597 4.557 3.960 -0.000 0.000 0.303 11 G HA3 0.597 4.557 3.960 -0.000 0.000 0.303 11 G C 0.136 175.057 174.900 0.034 0.000 1.237 11 G CA 0.456 45.582 45.100 0.043 0.000 0.986 11 G HN 1.588 nan 8.290 nan 0.000 0.494 12 T N -2.307 112.274 114.554 0.044 0.000 2.952 12 T HA 0.570 4.920 4.350 -0.000 0.000 0.286 12 T C -1.294 173.436 174.700 0.050 0.000 1.024 12 T CA -0.749 61.374 62.100 0.039 0.000 1.029 12 T CB 2.233 71.125 68.868 0.039 0.000 1.094 12 T HN 0.414 nan 8.240 nan 0.000 0.515 13 D N 1.110 121.542 120.400 0.053 0.000 2.386 13 D HA 0.399 5.039 4.640 -0.000 0.000 0.247 13 D C -2.185 174.159 176.300 0.073 0.000 1.336 13 D CA -2.327 51.723 54.000 0.083 0.000 0.976 13 D CB 1.965 42.841 40.800 0.126 0.000 1.257 13 D HN 0.149 nan 8.370 nan 0.000 0.570 14 P HA -0.126 nan 4.420 nan 0.000 0.216 14 P C 1.193 178.527 177.300 0.058 0.000 1.150 14 P CA 1.064 64.191 63.100 0.045 0.000 0.837 14 P CB 0.156 31.873 31.700 0.029 0.000 0.786 15 S N -1.617 114.126 115.700 0.071 0.000 2.603 15 S HA 0.127 4.597 4.470 -0.000 0.000 0.229 15 S C 1.715 176.386 174.600 0.118 0.000 0.972 15 S CA 0.575 58.821 58.200 0.077 0.000 0.935 15 S CB -1.630 61.601 63.200 0.052 0.000 0.769 15 S HN 0.316 nan 8.310 nan 0.000 0.536 16 G N 0.225 109.098 108.800 0.122 0.000 2.166 16 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 16 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 16 G C 0.742 175.749 174.900 0.177 0.000 0.986 16 G CA 0.251 45.431 45.100 0.134 0.000 0.683 16 G HN 1.017 nan 8.290 nan 0.000 0.527 17 G N -1.034 107.903 108.800 0.229 0.000 2.719 17 G HA2 0.691 4.651 3.960 -0.000 0.000 0.211 17 G HA3 0.691 4.651 3.960 -0.000 0.000 0.211 17 G C 0.704 175.634 174.900 0.050 0.000 1.140 17 G CA 1.775 47.029 45.100 0.257 0.000 0.790 17 G HN 1.612 nan 8.290 nan 0.000 0.529 18 A N -1.284 121.529 122.820 -0.012 0.000 2.686 18 A HA 0.870 5.190 4.320 -0.000 0.000 0.263 18 A C 0.978 178.534 177.584 -0.045 0.000 1.264 18 A CA 0.362 52.327 52.037 -0.121 0.000 0.799 18 A CB 0.143 18.992 19.000 -0.252 0.000 1.363 18 A HN 1.797 nan 8.150 nan 0.000 0.507 19 G N -0.895 107.875 108.800 -0.050 0.000 2.598 19 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.269 19 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.269 19 G C 0.920 175.776 174.900 -0.074 0.000 1.289 19 G CA 1.069 46.148 45.100 -0.035 0.000 0.926 19 G HN 2.087 nan 8.290 nan 0.000 0.567 20 I N -2.110 118.425 120.570 -0.059 0.000 2.567 20 I HA -0.089 4.081 4.170 -0.000 0.000 0.257 20 I C 2.339 178.380 176.117 -0.127 0.000 1.184 20 I CA 2.418 63.660 61.300 -0.097 0.000 1.451 20 I CB -0.416 37.556 38.000 -0.045 0.000 1.089 20 I HN 0.448 nan 8.210 nan 0.000 0.441 21 Q N 1.920 121.673 119.800 -0.079 0.000 2.050 21 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 21 Q C 2.530 178.434 176.000 -0.161 0.000 0.980 21 Q CA 2.444 58.206 55.803 -0.067 0.000 0.840 21 Q CB -0.550 28.189 28.738 0.002 0.000 0.898 21 Q HN 0.708 nan 8.270 nan 0.000 0.424 22 A N 0.804 123.511 122.820 -0.188 0.000 1.898 22 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 22 A C 1.643 178.955 177.584 -0.454 0.000 1.181 22 A CA 1.641 53.470 52.037 -0.347 0.000 0.620 22 A CB -0.553 18.365 19.000 -0.136 0.000 0.819 22 A HN 0.276 nan 8.150 nan 0.000 0.442 23 D N -0.048 120.106 120.400 -0.410 0.000 2.092 23 D HA -0.147 4.492 4.640 -0.000 0.000 0.193 23 D C 1.796 177.474 176.300 -1.037 0.000 0.994 23 D CA 1.097 54.676 54.000 -0.702 0.000 0.828 23 D CB -0.438 39.991 40.800 -0.618 0.000 0.963 23 D HN 0.248 nan 8.370 nan 0.000 0.450 24 L N 1.147 121.996 121.223 -0.624 0.000 2.046 24 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 24 L C 2.199 178.958 176.870 -0.184 0.000 1.077 24 L CA 1.592 56.220 54.840 -0.354 0.000 0.747 24 L CB -0.552 41.421 42.059 -0.143 0.000 0.896 24 L HN -0.035 nan 8.230 nan 0.000 0.432 25 K N -1.574 118.694 120.400 -0.220 0.000 2.057 25 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 25 K C 1.927 178.373 176.600 -0.256 0.000 1.049 25 K CA 1.761 57.984 56.287 -0.105 0.000 0.931 25 K CB -0.328 31.963 32.500 -0.349 0.000 0.714 25 K HN 0.308 nan 8.250 nan 0.000 0.440 26 T N 1.159 115.484 114.554 -0.382 0.000 2.708 26 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 26 T C 1.626 176.235 174.700 -0.152 0.000 1.037 26 T CA 1.298 63.233 62.100 -0.274 0.000 1.146 26 T CB -0.404 68.314 68.868 -0.250 0.000 0.865 26 T HN 0.167 nan 8.240 nan 0.000 0.435 27 F N 1.634 121.493 119.950 -0.152 0.000 2.043 27 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 27 F C 3.042 178.825 175.800 -0.029 0.000 1.121 27 F CA 0.749 58.685 58.000 -0.105 0.000 1.199 27 F CB -0.531 38.425 39.000 -0.074 0.000 0.968 27 F HN 0.114 nan 8.300 nan 0.000 0.478 28 S N 0.374 116.238 115.700 0.273 0.000 2.365 28 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 28 S C 2.128 177.052 174.600 0.539 0.000 1.039 28 S CA 1.249 59.677 58.200 0.381 0.000 1.033 28 S CB -0.695 62.795 63.200 0.483 0.000 0.887 28 S HN 0.419 nan 8.310 nan 0.000 0.447 29 A N 0.388 123.389 122.820 0.302 0.000 2.121 29 A HA 0.140 4.459 4.320 -0.000 0.000 0.218 29 A C 1.622 179.043 177.584 -0.271 0.000 1.154 29 A CA 0.872 52.801 52.037 -0.180 0.000 0.679 29 A CB -0.364 18.382 19.000 -0.424 0.000 0.795 29 A HN 0.486 nan 8.150 nan 0.000 0.458 30 L N -1.134 119.993 121.223 -0.160 0.000 2.872 30 L HA 0.313 4.653 4.340 -0.000 0.000 0.245 30 L C 1.207 178.065 176.870 -0.021 0.000 1.211 30 L CA 0.301 55.013 54.840 -0.215 0.000 1.013 30 L CB 0.079 41.894 42.059 -0.408 0.000 1.326 30 L HN 0.478 nan 8.230 nan 0.000 0.525 31 G N 0.870 109.752 108.800 0.138 0.000 2.225 31 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.264 31 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.264 31 G C 0.036 174.983 174.900 0.079 0.000 1.060 31 G CA 0.207 45.389 45.100 0.138 0.000 0.833 31 G HN 0.531 nan 8.290 nan 0.000 0.498 32 A N -0.660 122.212 122.820 0.086 0.000 2.393 32 A HA 0.714 5.034 4.320 -0.000 0.000 0.306 32 A C -0.542 177.095 177.584 0.089 0.000 1.050 32 A CA -0.748 51.309 52.037 0.035 0.000 0.724 32 A CB 1.262 20.202 19.000 -0.101 0.000 1.248 32 A HN 1.384 nan 8.150 nan 0.000 0.424 33 Y N 1.927 122.218 120.300 -0.014 0.000 2.465 33 Y HA 0.443 4.993 4.550 -0.000 0.000 0.331 33 Y C 0.746 176.651 175.900 0.008 0.000 1.102 33 Y CA 0.645 58.753 58.100 0.014 0.000 1.358 33 Y CB 0.705 39.158 38.460 -0.012 0.000 1.213 33 Y HN 0.735 nan 8.280 nan 0.000 0.525 34 G N 5.016 113.535 108.800 -0.470 0.000 2.356 34 G HA2 0.510 4.469 3.960 -0.000 0.000 0.322 34 G HA3 0.510 4.469 3.960 -0.000 0.000 0.322 34 G C -1.440 173.310 174.900 -0.251 0.000 1.125 34 G CA -0.493 44.523 45.100 -0.140 0.000 0.885 34 G HN 0.833 nan 8.290 nan 0.000 0.467 35 C N 0.589 119.883 119.300 -0.010 0.000 2.667 35 C HA 0.924 5.384 4.460 -0.000 0.000 0.323 35 C C 0.119 175.137 174.990 0.046 0.000 1.214 35 C CA -0.622 58.395 59.018 -0.001 0.000 1.721 35 C CB 1.498 29.232 27.740 -0.010 0.000 2.275 35 C HN 0.997 nan 8.230 nan 0.000 0.491 36 S N 0.489 116.192 115.700 0.005 0.000 2.592 36 S HA 0.635 5.104 4.470 -0.000 0.000 0.275 36 S C -1.530 173.064 174.600 -0.010 0.000 1.169 36 S CA -0.531 57.678 58.200 0.015 0.000 0.958 36 S CB 0.753 63.960 63.200 0.013 0.000 1.095 36 S HN 0.529 nan 8.310 nan 0.000 0.471 37 V N 4.260 124.168 119.914 -0.009 0.000 2.398 37 V HA 0.461 4.581 4.120 -0.000 0.000 0.286 37 V C -0.145 175.959 176.094 0.016 0.000 1.026 37 V CA -0.696 61.593 62.300 -0.020 0.000 0.868 37 V CB 1.276 33.081 31.823 -0.030 0.000 0.982 37 V HN 0.914 nan 8.190 nan 0.000 0.443 38 I N 4.817 125.409 120.570 0.035 0.000 2.325 38 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 38 I C 1.499 177.668 176.117 0.088 0.000 1.019 38 I CA 0.007 61.349 61.300 0.070 0.000 1.302 38 I CB 1.761 39.822 38.000 0.102 0.000 1.401 38 I HN 0.817 nan 8.210 nan 0.000 0.485 39 T N 2.042 116.643 114.554 0.078 0.000 3.037 39 T HA 0.471 4.821 4.350 -0.000 0.000 0.252 39 T C 0.461 175.220 174.700 0.097 0.000 1.073 39 T CA 0.086 62.235 62.100 0.082 0.000 1.091 39 T CB 0.429 69.334 68.868 0.062 0.000 0.935 39 T HN 0.663 nan 8.240 nan 0.000 0.488 40 A N 0.409 123.289 122.820 0.101 0.000 2.594 40 A HA 0.651 4.971 4.320 -0.000 0.000 0.296 40 A C -1.592 176.062 177.584 0.118 0.000 1.056 40 A CA -0.962 51.143 52.037 0.114 0.000 0.693 40 A CB 0.751 19.802 19.000 0.086 0.000 1.278 40 A HN 0.317 nan 8.150 nan 0.000 0.408 41 L N 1.459 122.776 121.223 0.155 0.000 2.334 41 L HA 0.842 5.182 4.340 -0.000 0.000 0.275 41 L C -0.301 176.643 176.870 0.123 0.000 1.036 41 L CA -1.061 53.853 54.840 0.124 0.000 0.807 41 L CB 1.770 43.893 42.059 0.105 0.000 1.231 41 L HN 0.826 nan 8.230 nan 0.000 0.438 42 V N 1.138 121.101 119.914 0.082 0.000 2.851 42 V HA 0.733 4.853 4.120 -0.000 0.000 0.307 42 V C -0.593 175.534 176.094 0.054 0.000 1.129 42 V CA -0.494 61.852 62.300 0.078 0.000 0.932 42 V CB 1.955 33.822 31.823 0.074 0.000 1.024 42 V HN 0.815 nan 8.190 nan 0.000 0.426 43 A N 4.764 127.614 122.820 0.050 0.000 2.539 43 A HA 0.647 4.966 4.320 -0.000 0.000 0.306 43 A C 0.068 177.674 177.584 0.036 0.000 1.392 43 A CA -0.126 51.931 52.037 0.032 0.000 1.060 43 A CB -0.239 18.778 19.000 0.027 0.000 1.134 43 A HN 0.964 nan 8.150 nan 0.000 0.542 44 E N 1.549 121.772 120.200 0.039 0.000 2.249 44 E HA 0.461 4.811 4.350 -0.000 0.000 0.263 44 E C -0.823 175.787 176.600 0.018 0.000 0.950 44 E CA -0.786 55.639 56.400 0.041 0.000 0.827 44 E CB 1.393 31.139 29.700 0.077 0.000 1.220 44 E HN 0.740 nan 8.360 nan 0.000 0.411 45 N N -0.246 118.444 118.700 -0.016 0.000 2.732 45 N HA 0.102 4.841 4.740 -0.000 0.000 0.259 45 N C -0.223 175.178 175.510 -0.180 0.000 1.402 45 N CA -0.316 52.697 53.050 -0.061 0.000 0.829 45 N CB 2.015 40.479 38.487 -0.039 0.000 1.495 45 N HN 0.356 nan 8.380 nan 0.000 0.511 46 T N -0.008 114.434 114.554 -0.188 0.000 3.118 46 T HA 0.081 4.431 4.350 -0.000 0.000 0.260 46 T C 1.101 175.690 174.700 -0.185 0.000 1.139 46 T CA 0.666 62.599 62.100 -0.280 0.000 1.085 46 T CB -0.285 68.492 68.868 -0.152 0.000 0.934 46 T HN 0.556 nan 8.240 nan 0.000 0.518 47 C N 1.155 120.387 119.300 -0.114 0.000 3.038 47 C HA 0.660 5.119 4.460 -0.000 0.000 0.279 47 C C 1.358 176.318 174.990 -0.049 0.000 1.276 47 C CA -0.202 58.777 59.018 -0.066 0.000 1.697 47 C CB -1.128 26.588 27.740 -0.040 0.000 2.032 47 C HN 0.769 nan 8.230 nan 0.000 0.636 48 G N 0.046 108.809 108.800 -0.061 0.000 2.343 48 G HA2 0.134 4.094 3.960 -0.000 0.000 0.465 48 G HA3 0.134 4.094 3.960 -0.000 0.000 0.465 48 G C -1.228 173.670 174.900 -0.003 0.000 1.282 48 G CA -0.563 44.525 45.100 -0.020 0.000 0.996 48 G HN 0.031 nan 8.290 nan 0.000 0.521 49 V N 1.111 121.036 119.914 0.019 0.000 2.461 49 V HA 0.376 4.496 4.120 -0.000 0.000 0.275 49 V C 1.163 177.271 176.094 0.024 0.000 1.047 49 V CA 0.335 62.653 62.300 0.029 0.000 0.955 49 V CB 1.257 33.104 31.823 0.040 0.000 0.988 49 V HN 0.783 nan 8.190 nan 0.000 0.471 50 Q N 2.622 122.437 119.800 0.025 0.000 2.165 50 Q HA 0.155 4.495 4.340 -0.000 0.000 0.197 50 Q C 0.676 176.695 176.000 0.032 0.000 0.952 50 Q CA 0.883 56.700 55.803 0.023 0.000 0.848 50 Q CB 0.415 29.164 28.738 0.019 0.000 0.931 50 Q HN 0.975 nan 8.270 nan 0.000 0.470 51 S N -2.165 113.561 115.700 0.042 0.000 2.578 51 S HA 0.600 5.070 4.470 -0.000 0.000 0.272 51 S C -1.263 173.382 174.600 0.074 0.000 1.145 51 S CA -1.114 57.119 58.200 0.055 0.000 0.835 51 S CB 1.025 64.261 63.200 0.061 0.000 1.104 51 S HN -0.122 nan 8.310 nan 0.000 0.458 52 V N 2.166 122.128 119.914 0.081 0.000 2.555 52 V HA 0.588 4.708 4.120 -0.000 0.000 0.302 52 V C -1.378 174.801 176.094 0.142 0.000 1.038 52 V CA -0.631 61.729 62.300 0.100 0.000 0.887 52 V CB 1.525 33.388 31.823 0.066 0.000 0.991 52 V HN 0.920 nan 8.190 nan 0.000 0.434 53 Y N 5.301 125.614 120.300 0.021 0.000 2.328 53 Y HA 0.605 5.155 4.550 -0.000 0.000 0.333 53 Y C 0.507 176.421 175.900 0.024 0.000 0.958 53 Y CA -0.935 57.176 58.100 0.018 0.000 1.167 53 Y CB 1.031 39.501 38.460 0.015 0.000 1.151 53 Y HN 0.763 nan 8.280 nan 0.000 0.470 54 R N 5.171 125.578 120.500 -0.154 0.000 2.531 54 R HA 0.588 4.928 4.340 -0.000 0.000 0.273 54 R C -1.306 174.966 176.300 -0.047 0.000 1.070 54 R CA -0.580 55.483 56.100 -0.062 0.000 1.112 54 R CB 0.903 31.158 30.300 -0.075 0.000 1.049 54 R HN 0.442 nan 8.270 nan 0.000 0.508 55 I N 1.577 122.185 120.570 0.064 0.000 2.493 55 I HA 0.215 4.385 4.170 -0.000 0.000 0.298 55 I C 0.399 176.573 176.117 0.095 0.000 0.998 55 I CA -1.078 60.293 61.300 0.118 0.000 1.137 55 I CB 1.682 39.807 38.000 0.208 0.000 1.310 55 I HN 0.725 nan 8.210 nan 0.000 0.445 56 E N 6.371 126.633 120.200 0.104 0.000 2.417 56 E HA 0.053 4.403 4.350 -0.000 0.000 0.261 56 E C -1.580 175.096 176.600 0.126 0.000 1.000 56 E CA -1.285 55.171 56.400 0.094 0.000 0.919 56 E CB 0.765 30.520 29.700 0.092 0.000 0.955 56 E HN 0.277 nan 8.360 nan 0.000 0.455 57 P HA -0.183 nan 4.420 nan 0.000 0.217 57 P C 0.554 177.902 177.300 0.081 0.000 1.148 57 P CA 1.196 64.340 63.100 0.073 0.000 0.834 57 P CB 0.333 32.062 31.700 0.048 0.000 0.783 58 D N -2.141 118.316 120.400 0.095 0.000 2.144 58 D HA -0.149 4.490 4.640 -0.000 0.000 0.199 58 D C 1.472 177.852 176.300 0.133 0.000 0.984 58 D CA 0.894 54.953 54.000 0.098 0.000 0.834 58 D CB -0.801 40.058 40.800 0.098 0.000 0.955 58 D HN 0.129 nan 8.370 nan 0.000 0.465 59 F N 0.461 120.434 119.950 0.037 0.000 2.367 59 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 59 F C 1.930 177.758 175.800 0.047 0.000 1.094 59 F CA 0.529 58.554 58.000 0.042 0.000 1.409 59 F CB -0.051 38.976 39.000 0.044 0.000 1.064 59 F HN -0.200 nan 8.300 nan 0.000 0.528 60 V N 0.308 120.223 119.914 0.001 0.000 2.358 60 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 60 V C 2.745 178.782 176.094 -0.095 0.000 1.047 60 V CA 1.728 63.992 62.300 -0.060 0.000 1.035 60 V CB -1.554 30.289 31.823 0.034 0.000 0.658 60 V HN 0.403 nan 8.190 nan 0.000 0.452 61 A N 0.115 122.913 122.820 -0.037 0.000 1.902 61 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 61 A C 2.437 179.989 177.584 -0.053 0.000 1.181 61 A CA 2.101 54.132 52.037 -0.011 0.000 0.623 61 A CB -0.807 18.204 19.000 0.018 0.000 0.818 61 A HN 0.567 nan 8.150 nan 0.000 0.443 62 A N -0.757 121.989 122.820 -0.123 0.000 1.902 62 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 62 A C 2.134 179.566 177.584 -0.253 0.000 1.181 62 A CA 1.735 53.677 52.037 -0.159 0.000 0.623 62 A CB -0.590 18.316 19.000 -0.157 0.000 0.818 62 A HN 0.659 nan 8.150 nan 0.000 0.443 63 Q N -0.842 118.695 119.800 -0.439 0.000 2.050 63 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 63 Q C 1.990 177.892 176.000 -0.164 0.000 0.980 63 Q CA 1.168 56.757 55.803 -0.356 0.000 0.840 63 Q CB -0.270 28.234 28.738 -0.390 0.000 0.898 63 Q HN 0.479 nan 8.270 nan 0.000 0.424 64 L N 1.303 122.480 121.223 -0.078 0.000 2.042 64 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 64 L C 1.803 178.737 176.870 0.107 0.000 1.076 64 L CA 1.782 56.660 54.840 0.064 0.000 0.749 64 L CB -1.245 40.930 42.059 0.193 0.000 0.893 64 L HN 0.267 nan 8.230 nan 0.000 0.432 65 D N -0.795 119.647 120.400 0.070 0.000 2.117 65 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 65 D C 2.297 178.606 176.300 0.015 0.000 0.982 65 D CA 1.185 55.236 54.000 0.086 0.000 0.828 65 D CB 0.058 40.899 40.800 0.068 0.000 0.967 65 D HN 0.178 nan 8.370 nan 0.000 0.464 66 S N 0.035 115.711 115.700 -0.040 0.000 2.383 66 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 66 S C 2.241 176.791 174.600 -0.084 0.000 1.030 66 S CA 0.554 58.723 58.200 -0.051 0.000 1.002 66 S CB -0.048 63.114 63.200 -0.064 0.000 0.829 66 S HN 0.094 nan 8.310 nan 0.000 0.467 67 V N 0.453 120.273 119.914 -0.156 0.000 2.273 67 V HA -0.024 4.096 4.120 -0.000 0.000 0.242 67 V C 1.799 177.702 176.094 -0.319 0.000 1.035 67 V CA 1.409 63.545 62.300 -0.274 0.000 1.013 67 V CB -0.732 30.819 31.823 -0.453 0.000 0.652 67 V HN 0.394 nan 8.190 nan 0.000 0.452 68 F N 1.487 121.313 119.950 -0.207 0.000 2.333 68 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 68 F C 2.548 178.154 175.800 -0.324 0.000 1.083 68 F CA 1.359 59.116 58.000 -0.404 0.000 1.395 68 F CB -0.722 37.726 39.000 -0.920 0.000 1.056 68 F HN 0.289 nan 8.300 nan 0.000 0.529 69 S N -2.049 113.641 115.700 -0.016 0.000 2.593 69 S HA -0.009 4.461 4.470 -0.000 0.000 0.217 69 S C 1.210 175.816 174.600 0.010 0.000 0.966 69 S CA 0.910 59.129 58.200 0.032 0.000 0.914 69 S CB -0.025 63.207 63.200 0.054 0.000 0.776 69 S HN 0.393 nan 8.310 nan 0.000 0.523 70 D N -0.193 120.193 120.400 -0.024 0.000 2.212 70 D HA 0.188 4.828 4.640 -0.000 0.000 0.311 70 D C -0.468 175.807 176.300 -0.043 0.000 1.091 70 D CA 0.240 54.224 54.000 -0.027 0.000 0.910 70 D CB 0.958 41.740 40.800 -0.029 0.000 1.707 70 D HN 0.203 nan 8.370 nan 0.000 0.522 71 V N 2.312 122.184 119.914 -0.070 0.000 2.459 71 V HA 0.423 4.542 4.120 -0.000 0.000 0.295 71 V C 0.091 176.152 176.094 -0.056 0.000 1.029 71 V CA -0.946 61.309 62.300 -0.075 0.000 0.874 71 V CB 1.626 33.398 31.823 -0.086 0.000 0.985 71 V HN 0.057 nan 8.190 nan 0.000 0.438 72 R N 4.829 125.310 120.500 -0.032 0.000 2.351 72 R HA 0.267 4.606 4.340 -0.000 0.000 0.318 72 R C -0.960 175.341 176.300 0.001 0.000 1.055 72 R CA -0.353 55.751 56.100 0.006 0.000 0.968 72 R CB 0.264 30.563 30.300 -0.001 0.000 0.974 72 R HN 0.518 nan 8.270 nan 0.000 0.439 73 I N 5.310 125.907 120.570 0.046 0.000 2.321 73 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 73 I C 0.587 176.736 176.117 0.054 0.000 0.998 73 I CA -0.268 61.053 61.300 0.034 0.000 1.227 73 I CB 1.518 39.560 38.000 0.070 0.000 1.368 73 I HN 0.691 nan 8.210 nan 0.000 0.466 74 D N 3.671 124.070 120.400 -0.001 0.000 2.301 74 D HA 0.021 4.661 4.640 -0.000 0.000 0.206 74 D C 0.577 176.870 176.300 -0.012 0.000 0.979 74 D CA 1.031 55.027 54.000 -0.008 0.000 0.874 74 D CB 0.843 41.621 40.800 -0.038 0.000 0.968 74 D HN 0.596 nan 8.370 nan 0.000 0.510 75 T N -1.775 112.754 114.554 -0.043 0.000 2.894 75 T HA 0.599 4.949 4.350 -0.000 0.000 0.309 75 T C -0.557 174.124 174.700 -0.031 0.000 1.208 75 T CA -0.746 61.336 62.100 -0.030 0.000 1.016 75 T CB 2.559 71.378 68.868 -0.082 0.000 1.192 75 T HN -0.279 nan 8.240 nan 0.000 0.491 76 T N 1.923 116.510 114.554 0.055 0.000 2.952 76 T HA 0.652 5.001 4.350 -0.000 0.000 0.305 76 T C -1.289 173.499 174.700 0.146 0.000 1.064 76 T CA -0.921 61.239 62.100 0.099 0.000 1.008 76 T CB 1.964 70.924 68.868 0.154 0.000 1.078 76 T HN 0.766 nan 8.240 nan 0.000 0.459 77 K N 3.439 123.959 120.400 0.200 0.000 2.324 77 K HA 0.602 4.922 4.320 -0.000 0.000 0.253 77 K C -1.470 175.214 176.600 0.141 0.000 0.932 77 K CA -0.712 55.690 56.287 0.192 0.000 0.799 77 K CB 1.205 33.870 32.500 0.275 0.000 1.154 77 K HN 0.652 nan 8.250 nan 0.000 0.425 78 I N 3.165 123.792 120.570 0.094 0.000 2.465 78 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 78 I C 0.657 176.801 176.117 0.045 0.000 1.014 78 I CA -0.734 60.609 61.300 0.071 0.000 1.093 78 I CB 2.132 40.170 38.000 0.063 0.000 1.267 78 I HN 0.845 nan 8.210 nan 0.000 0.431 79 G N 5.077 113.899 108.800 0.036 0.000 3.414 79 G HA2 0.344 4.304 3.960 -0.000 0.000 0.189 79 G HA3 0.344 4.304 3.960 -0.000 0.000 0.189 79 G C -0.164 174.751 174.900 0.024 0.000 1.329 79 G CA -0.674 44.439 45.100 0.021 0.000 0.851 79 G HN 0.497 nan 8.290 nan 0.000 0.671 80 M N 1.258 120.872 119.600 0.023 0.000 2.290 80 M HA 0.138 4.618 4.480 -0.000 0.000 0.356 80 M C 0.153 176.473 176.300 0.033 0.000 1.448 80 M CA 0.369 55.685 55.300 0.028 0.000 0.993 80 M CB 0.273 32.892 32.600 0.032 0.000 1.934 80 M HN 0.362 nan 8.290 nan 0.000 0.461 81 L N 4.856 126.097 121.223 0.030 0.000 2.609 81 L HA 0.247 4.587 4.340 -0.000 0.000 0.230 81 L C 1.656 178.545 176.870 0.032 0.000 1.064 81 L CA 0.654 55.514 54.840 0.032 0.000 0.873 81 L CB -0.221 41.854 42.059 0.027 0.000 1.139 81 L HN 1.073 nan 8.230 nan 0.000 0.490 82 A N 0.762 123.599 122.820 0.028 0.000 1.467 82 A HA -0.327 3.992 4.320 -0.000 0.000 0.224 82 A C 0.639 178.236 177.584 0.020 0.000 0.387 82 A CA 2.090 54.143 52.037 0.026 0.000 1.098 82 A CB -1.247 17.773 19.000 0.033 0.000 1.464 82 A HN 0.569 nan 8.150 nan 0.000 0.719 83 E N -2.898 117.314 120.200 0.021 0.000 2.446 83 E HA 0.675 5.025 4.350 -0.000 0.000 0.276 83 E C 0.469 177.079 176.600 0.015 0.000 0.969 83 E CA -0.060 56.350 56.400 0.016 0.000 0.800 83 E CB 0.541 30.249 29.700 0.014 0.000 1.341 83 E HN 0.161 nan 8.360 nan 0.000 0.460 84 T N 0.330 114.891 114.554 0.011 0.000 2.665 84 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 84 T C 0.888 175.595 174.700 0.012 0.000 1.035 84 T CA 2.007 64.113 62.100 0.010 0.000 1.151 84 T CB -0.451 68.420 68.868 0.006 0.000 0.862 84 T HN 0.448 nan 8.240 nan 0.000 0.438 85 D N 0.694 121.102 120.400 0.015 0.000 2.218 85 D HA -0.039 4.600 4.640 -0.000 0.000 0.204 85 D C 2.057 178.371 176.300 0.023 0.000 0.976 85 D CA 0.605 54.615 54.000 0.018 0.000 0.853 85 D CB -0.169 40.643 40.800 0.020 0.000 0.939 85 D HN 0.302 nan 8.370 nan 0.000 0.481 86 I N 0.655 121.241 120.570 0.027 0.000 2.233 86 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 86 I C 2.593 178.728 176.117 0.029 0.000 1.093 86 I CA 0.548 61.868 61.300 0.033 0.000 1.380 86 I CB -1.169 36.853 38.000 0.038 0.000 1.067 86 I HN -0.095 nan 8.210 nan 0.000 0.413 87 V N 1.225 121.153 119.914 0.023 0.000 2.282 87 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 87 V C 2.664 178.767 176.094 0.015 0.000 1.057 87 V CA 2.242 64.554 62.300 0.019 0.000 1.032 87 V CB -0.771 31.059 31.823 0.013 0.000 0.645 87 V HN 0.361 nan 8.190 nan 0.000 0.447 88 E N 0.836 121.043 120.200 0.012 0.000 2.051 88 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 88 E C 2.129 178.733 176.600 0.007 0.000 0.991 88 E CA 1.845 58.248 56.400 0.006 0.000 0.799 88 E CB -0.616 29.087 29.700 0.005 0.000 0.748 88 E HN 0.497 nan 8.360 nan 0.000 0.449 89 A N 0.098 122.927 122.820 0.016 0.000 1.908 89 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 89 A C 2.544 180.144 177.584 0.027 0.000 1.181 89 A CA 1.811 53.861 52.037 0.021 0.000 0.627 89 A CB -0.835 18.182 19.000 0.029 0.000 0.818 89 A HN 0.213 nan 8.150 nan 0.000 0.445 90 V N -0.273 119.662 119.914 0.034 0.000 2.307 90 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 90 V C 3.079 179.186 176.094 0.021 0.000 1.045 90 V CA 1.895 64.224 62.300 0.048 0.000 1.024 90 V CB -1.277 30.579 31.823 0.055 0.000 0.651 90 V HN 0.623 nan 8.190 nan 0.000 0.449 91 A N -0.481 122.343 122.820 0.007 0.000 1.908 91 A HA -0.281 4.038 4.320 -0.000 0.000 0.218 91 A C 2.318 179.879 177.584 -0.038 0.000 1.181 91 A CA 2.039 54.069 52.037 -0.011 0.000 0.627 91 A CB -0.554 18.441 19.000 -0.009 0.000 0.818 91 A HN 0.514 nan 8.150 nan 0.000 0.445 92 E N -0.099 120.080 120.200 -0.036 0.000 2.077 92 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 92 E C 2.164 178.703 176.600 -0.102 0.000 0.989 92 E CA 1.046 57.409 56.400 -0.061 0.000 0.800 92 E CB -0.203 29.473 29.700 -0.040 0.000 0.746 92 E HN 0.409 nan 8.360 nan 0.000 0.452 93 R N 0.086 120.544 120.500 -0.070 0.000 2.090 93 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 93 R C 2.435 178.598 176.300 -0.228 0.000 1.110 93 R CA 0.297 56.341 56.100 -0.094 0.000 0.973 93 R CB -0.905 29.419 30.300 0.042 0.000 0.869 93 R HN 0.188 nan 8.270 nan 0.000 0.440 94 L N 1.427 122.546 121.223 -0.174 0.000 2.046 94 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 94 L C 2.637 179.387 176.870 -0.200 0.000 1.077 94 L CA 1.726 56.454 54.840 -0.186 0.000 0.747 94 L CB -0.810 41.211 42.059 -0.063 0.000 0.896 94 L HN 0.242 nan 8.230 nan 0.000 0.432 95 Q N -0.688 119.005 119.800 -0.177 0.000 2.046 95 Q HA -0.238 4.102 4.340 -0.000 0.000 0.200 95 Q C 2.454 178.235 176.000 -0.365 0.000 0.975 95 Q CA 1.508 57.198 55.803 -0.188 0.000 0.836 95 Q CB -0.106 28.556 28.738 -0.126 0.000 0.896 95 Q HN 0.367 nan 8.270 nan 0.000 0.428 96 R N -0.650 119.601 120.500 -0.415 0.000 2.091 96 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 96 R C 1.257 177.025 176.300 -0.887 0.000 1.136 96 R CA 1.730 57.467 56.100 -0.604 0.000 0.959 96 R CB -0.155 29.778 30.300 -0.611 0.000 0.856 96 R HN 0.467 nan 8.270 nan 0.000 0.437 97 H N -0.487 118.258 119.070 -0.542 0.000 2.524 97 H HA 0.056 4.612 4.556 -0.000 0.000 0.280 97 H C -0.421 174.706 175.328 -0.336 0.000 1.018 97 H CA 0.436 56.204 56.048 -0.466 0.000 1.165 97 H CB -0.095 29.331 29.762 -0.560 0.000 1.411 97 H HN 0.464 nan 8.280 nan 0.000 0.569 98 H N -1.036 117.990 119.070 -0.073 0.000 2.604 98 H HA -0.127 4.429 4.556 -0.000 0.000 0.321 98 H C -0.153 175.167 175.328 -0.013 0.000 1.132 98 H CA 0.083 56.109 56.048 -0.036 0.000 1.129 98 H CB -2.203 27.549 29.762 -0.016 0.000 1.526 98 H HN 0.032 nan 8.280 nan 0.000 0.415 99 V N 1.911 121.832 119.914 0.010 0.000 2.521 99 V HA 0.086 4.205 4.120 -0.000 0.000 0.286 99 V C 1.246 177.389 176.094 0.083 0.000 1.034 99 V CA 0.033 62.362 62.300 0.048 0.000 1.045 99 V CB 0.590 32.418 31.823 0.007 0.000 0.974 99 V HN 0.467 nan 8.190 nan 0.000 0.480 100 R N 3.982 124.542 120.500 0.099 0.000 2.797 100 R HA 0.421 4.761 4.340 -0.000 0.000 0.251 100 R C -0.039 176.329 176.300 0.113 0.000 1.107 100 R CA -0.851 55.308 56.100 0.098 0.000 1.084 100 R CB 0.158 30.505 30.300 0.078 0.000 1.205 100 R HN 0.673 nan 8.270 nan 0.000 0.515 101 N N -0.852 117.932 118.700 0.140 0.000 2.705 101 N HA -0.133 4.607 4.740 -0.000 0.000 0.255 101 N C -0.939 174.698 175.510 0.211 0.000 1.008 101 N CA 0.762 53.930 53.050 0.197 0.000 0.742 101 N CB -1.272 37.276 38.487 0.100 0.000 0.906 101 N HN 0.413 nan 8.380 nan 0.000 0.541 102 V N 0.960 120.987 119.914 0.189 0.000 2.385 102 V HA 0.233 4.353 4.120 -0.000 0.000 0.269 102 V C 0.801 176.970 176.094 0.125 0.000 1.043 102 V CA -0.581 61.805 62.300 0.144 0.000 0.906 102 V CB 1.764 33.649 31.823 0.104 0.000 0.995 102 V HN 0.036 nan 8.190 nan 0.000 0.467 103 V N 6.939 126.925 119.914 0.121 0.000 2.350 103 V HA 0.363 4.483 4.120 -0.000 0.000 0.276 103 V C -0.194 175.921 176.094 0.036 0.000 1.028 103 V CA -0.479 61.854 62.300 0.054 0.000 0.860 103 V CB 1.485 33.367 31.823 0.098 0.000 0.990 103 V HN 0.663 nan 8.190 nan 0.000 0.453 104 L N 5.232 126.450 121.223 -0.008 0.000 2.276 104 L HA 0.601 4.941 4.340 -0.000 0.000 0.286 104 L C -0.232 176.630 176.870 -0.015 0.000 1.024 104 L CA 0.108 54.948 54.840 -0.000 0.000 0.826 104 L CB 1.165 43.220 42.059 -0.006 0.000 1.211 104 L HN 0.636 nan 8.230 nan 0.000 0.422 105 D N 2.165 122.565 120.400 -0.000 0.000 2.329 105 D HA 0.293 4.933 4.640 -0.000 0.000 0.246 105 D C -0.380 175.916 176.300 -0.007 0.000 1.111 105 D CA -0.039 53.957 54.000 -0.007 0.000 0.941 105 D CB 1.471 42.271 40.800 0.001 0.000 1.169 105 D HN 0.607 nan 8.370 nan 0.000 0.441 106 T N -0.106 114.441 114.554 -0.011 0.000 3.262 106 T HA 0.361 4.711 4.350 -0.000 0.000 0.374 106 T C -0.063 174.636 174.700 -0.003 0.000 1.504 106 T CA -0.855 61.239 62.100 -0.010 0.000 1.158 106 T CB -0.105 68.751 68.868 -0.019 0.000 1.157 106 T HN 0.065 nan 8.240 nan 0.000 0.644 107 V N 6.042 125.958 119.914 0.003 0.000 2.313 107 V HA 0.319 4.439 4.120 -0.000 0.000 0.252 107 V C 0.942 177.042 176.094 0.010 0.000 1.112 107 V CA -0.162 62.143 62.300 0.008 0.000 0.984 107 V CB -0.512 31.318 31.823 0.012 0.000 1.157 107 V HN 1.033 nan 8.190 nan 0.000 0.493 108 M N 3.049 122.655 119.600 0.008 0.000 2.541 108 M HA 0.356 4.836 4.480 -0.000 0.000 0.429 108 M C 0.081 176.388 176.300 0.011 0.000 1.133 108 M CA -0.422 54.883 55.300 0.008 0.000 0.902 108 M CB 0.249 32.850 32.600 0.002 0.000 1.712 108 M HN 0.402 nan 8.290 nan 0.000 0.577 117 L N 1.733 122.962 121.223 0.010 0.000 2.401 117 L HA 0.706 5.046 4.340 -0.000 0.000 0.266 117 L C 0.008 176.882 176.870 0.006 0.000 0.991 117 L CA -0.773 54.072 54.840 0.008 0.000 0.818 117 L CB 2.310 44.373 42.059 0.007 0.000 1.321 117 L HN 0.801 nan 8.230 nan 0.000 0.413 118 S N 0.985 116.688 115.700 0.005 0.000 2.584 118 S HA 0.208 4.678 4.470 -0.000 0.000 0.270 118 S C -1.997 172.604 174.600 0.002 0.000 1.346 118 S CA -0.846 57.356 58.200 0.003 0.000 1.018 118 S CB 0.760 63.961 63.200 0.003 0.000 0.899 118 S HN 0.447 nan 8.310 nan 0.000 0.542 119 P HA -0.074 nan 4.420 nan 0.000 0.219 119 P C 1.674 178.973 177.300 -0.002 0.000 1.146 119 P CA 1.203 64.302 63.100 -0.001 0.000 0.808 119 P CB -0.037 31.662 31.700 -0.001 0.000 0.779 120 S N -0.961 114.739 115.700 -0.001 0.000 2.371 120 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 120 S C 1.955 176.555 174.600 -0.000 0.000 1.029 120 S CA 1.225 59.425 58.200 -0.001 0.000 0.978 120 S CB -0.921 62.279 63.200 0.000 0.000 0.833 120 S HN 0.059 nan 8.310 nan 0.000 0.466 121 A N 1.606 124.427 122.820 0.002 0.000 1.877 121 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 121 A C 2.121 179.706 177.584 0.001 0.000 1.186 121 A CA 1.504 53.542 52.037 0.003 0.000 0.620 121 A CB -0.840 18.163 19.000 0.006 0.000 0.822 121 A HN 0.616 nan 8.150 nan 0.000 0.443 122 I N -0.707 119.862 120.570 -0.001 0.000 2.226 122 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 122 I C 2.580 178.693 176.117 -0.007 0.000 1.100 122 I CA 1.829 63.126 61.300 -0.005 0.000 1.374 122 I CB -0.394 37.602 38.000 -0.006 0.000 1.057 122 I HN 0.524 nan 8.210 nan 0.000 0.413 123 E N 0.596 120.792 120.200 -0.006 0.000 2.058 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 123 E C 2.054 178.650 176.600 -0.007 0.000 0.997 123 E CA 2.009 58.404 56.400 -0.008 0.000 0.801 123 E CB 0.082 29.779 29.700 -0.006 0.000 0.746 123 E HN 0.414 nan 8.360 nan 0.000 0.450 124 T N 1.478 116.029 114.554 -0.004 0.000 2.821 124 T HA -0.135 4.214 4.350 -0.000 0.000 0.267 124 T C 1.855 176.552 174.700 -0.004 0.000 1.046 124 T CA 0.939 63.036 62.100 -0.004 0.000 1.139 124 T CB -0.200 68.668 68.868 -0.001 0.000 0.871 124 T HN 0.183 nan 8.240 nan 0.000 0.454 125 L N 1.891 123.112 121.223 -0.004 0.000 1.994 125 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 125 L C 2.936 179.801 176.870 -0.010 0.000 1.071 125 L CA 1.527 56.364 54.840 -0.005 0.000 0.745 125 L CB -0.276 41.780 42.059 -0.005 0.000 0.892 125 L HN 0.212 nan 8.230 nan 0.000 0.431 126 R N -0.822 119.670 120.500 -0.013 0.000 2.115 126 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 126 R C 1.747 178.038 176.300 -0.015 0.000 1.111 126 R CA 1.827 57.916 56.100 -0.018 0.000 0.976 126 R CB -1.055 29.233 30.300 -0.021 0.000 0.870 126 R HN 0.354 nan 8.270 nan 0.000 0.445 127 V N 1.138 121.045 119.914 -0.012 0.000 2.500 127 V HA 0.001 4.120 4.120 -0.000 0.000 0.243 127 V C 2.498 178.587 176.094 -0.010 0.000 1.039 127 V CA 1.327 63.621 62.300 -0.011 0.000 1.053 127 V CB -0.350 31.468 31.823 -0.010 0.000 0.695 127 V HN 0.288 nan 8.190 nan 0.000 0.463 128 R N -0.871 119.624 120.500 -0.008 0.000 2.146 128 R HA 0.184 4.524 4.340 -0.000 0.000 0.206 128 R C 1.992 178.287 176.300 -0.007 0.000 1.049 128 R CA 0.590 56.685 56.100 -0.009 0.000 1.029 128 R CB -0.200 30.095 30.300 -0.008 0.000 0.949 128 R HN 0.336 nan 8.270 nan 0.000 0.471 129 L N 0.574 121.794 121.223 -0.005 0.000 2.200 129 L HA 0.049 4.389 4.340 -0.000 0.000 0.200 129 L C 1.926 178.794 176.870 -0.002 0.000 1.072 129 L CA 1.127 55.966 54.840 -0.001 0.000 0.787 129 L CB -0.540 41.521 42.059 0.003 0.000 0.957 129 L HN -0.051 nan 8.230 nan 0.000 0.459 130 L N 0.638 121.856 121.223 -0.008 0.000 2.064 130 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 130 L C -0.612 176.254 176.870 -0.006 0.000 1.077 130 L CA 2.311 57.144 54.840 -0.012 0.000 0.766 130 L CB -2.091 39.956 42.059 -0.020 0.000 0.890 130 L HN 0.218 nan 8.230 nan 0.000 0.435 131 P HA -0.113 nan 4.420 nan 0.000 0.239 131 P C 0.966 178.272 177.300 0.011 0.000 1.184 131 P CA 0.966 64.067 63.100 0.002 0.000 0.760 131 P CB 0.021 31.721 31.700 0.000 0.000 0.884 132 Q N -1.417 118.390 119.800 0.011 0.000 2.246 132 Q HA 0.130 4.470 4.340 -0.000 0.000 0.222 132 Q C 0.623 176.644 176.000 0.034 0.000 0.851 132 Q CA 0.121 55.936 55.803 0.020 0.000 0.945 132 Q CB 0.749 29.492 28.738 0.010 0.000 1.122 132 Q HN 0.180 nan 8.270 nan 0.000 0.508 133 V N -0.763 119.165 119.914 0.025 0.000 2.509 133 V HA 0.295 4.415 4.120 -0.000 0.000 0.284 133 V C 0.849 176.964 176.094 0.035 0.000 1.047 133 V CA -0.034 62.282 62.300 0.028 0.000 0.952 133 V CB 1.923 33.745 31.823 -0.002 0.000 0.988 133 V HN 0.009 nan 8.190 nan 0.000 0.469 134 S N 4.340 120.084 115.700 0.074 0.000 2.388 134 S HA 0.236 4.706 4.470 -0.000 0.000 0.223 134 S C 0.282 174.835 174.600 -0.079 0.000 1.034 134 S CA 0.969 59.249 58.200 0.133 0.000 0.963 134 S CB -0.217 63.201 63.200 0.363 0.000 0.827 134 S HN 0.841 nan 8.310 nan 0.000 0.481 135 L N 0.538 121.630 121.223 -0.219 0.000 2.505 135 L HA 0.630 4.970 4.340 -0.000 0.000 0.266 135 L C -1.325 175.389 176.870 -0.261 0.000 0.954 135 L CA -0.453 54.104 54.840 -0.471 0.000 0.852 135 L CB 1.732 43.108 42.059 -1.140 0.000 1.282 135 L HN 0.143 nan 8.230 nan 0.000 0.403 136 I N 3.324 123.774 120.570 -0.201 0.000 2.562 136 I HA 0.608 4.778 4.170 -0.000 0.000 0.301 136 I C -0.298 175.749 176.117 -0.115 0.000 1.003 136 I CA -0.123 61.104 61.300 -0.121 0.000 1.127 136 I CB 2.076 40.023 38.000 -0.087 0.000 1.304 136 I HN 0.850 nan 8.210 nan 0.000 0.446 137 T N 4.171 118.677 114.554 -0.079 0.000 3.466 137 T HA 0.506 4.856 4.350 -0.000 0.000 0.297 137 T C -2.712 171.970 174.700 -0.031 0.000 1.640 137 T CA -1.474 60.592 62.100 -0.057 0.000 1.631 137 T CB 0.303 69.137 68.868 -0.058 0.000 0.928 137 T HN 0.337 nan 8.240 nan 0.000 0.688 138 P HA 0.390 nan 4.420 nan 0.000 0.283 138 P C -0.639 176.655 177.300 -0.010 0.000 1.271 138 P CA -0.552 62.533 63.100 -0.025 0.000 0.841 138 P CB 1.313 32.988 31.700 -0.043 0.000 1.122 139 N N 0.823 119.516 118.700 -0.012 0.000 2.538 139 N HA 0.132 4.872 4.740 -0.000 0.000 0.292 139 N C 1.081 176.563 175.510 -0.046 0.000 1.262 139 N CA -0.607 52.441 53.050 -0.002 0.000 0.976 139 N CB -0.828 37.667 38.487 0.012 0.000 1.161 139 N HN 0.042 nan 8.380 nan 0.000 0.598 140 L N -0.312 120.870 121.223 -0.068 0.000 1.989 140 L HA 0.009 4.349 4.340 -0.000 0.000 0.211 140 L C -0.774 175.899 176.870 -0.328 0.000 1.071 140 L CA 2.042 56.744 54.840 -0.230 0.000 0.749 140 L CB -1.899 39.973 42.059 -0.312 0.000 0.890 140 L HN 0.604 nan 8.230 nan 0.000 0.431 141 P HA -0.170 nan 4.420 nan 0.000 0.215 141 P C 1.392 178.649 177.300 -0.071 0.000 1.153 141 P CA 1.325 64.370 63.100 -0.093 0.000 0.853 141 P CB 0.079 31.803 31.700 0.040 0.000 0.788 142 E N -0.685 119.480 120.200 -0.058 0.000 2.106 142 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 142 E C 2.122 178.683 176.600 -0.064 0.000 0.984 142 E CA 1.095 57.468 56.400 -0.045 0.000 0.806 142 E CB -0.583 29.098 29.700 -0.031 0.000 0.750 142 E HN 0.119 nan 8.360 nan 0.000 0.458 143 A N 1.400 124.166 122.820 -0.090 0.000 1.877 143 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 143 A C 2.397 179.920 177.584 -0.102 0.000 1.186 143 A CA 1.751 53.727 52.037 -0.102 0.000 0.620 143 A CB -0.813 18.113 19.000 -0.124 0.000 0.822 143 A HN 0.301 nan 8.150 nan 0.000 0.443 144 A N -0.136 122.613 122.820 -0.119 0.000 1.908 144 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 144 A C 2.516 180.067 177.584 -0.055 0.000 1.181 144 A CA 2.267 54.250 52.037 -0.090 0.000 0.627 144 A CB -1.061 17.883 19.000 -0.095 0.000 0.818 144 A HN 1.103 nan 8.150 nan 0.000 0.445 145 A N -0.335 122.457 122.820 -0.047 0.000 1.902 145 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 145 A C 2.151 179.716 177.584 -0.032 0.000 1.181 145 A CA 1.508 53.528 52.037 -0.028 0.000 0.623 145 A CB -0.598 18.390 19.000 -0.019 0.000 0.818 145 A HN 0.480 nan 8.150 nan 0.000 0.443 146 L N -0.995 120.203 121.223 -0.042 0.000 2.141 146 L HA -0.086 4.253 4.340 -0.000 0.000 0.209 146 L C 2.025 178.868 176.870 -0.045 0.000 1.094 146 L CA 0.810 55.625 54.840 -0.042 0.000 0.763 146 L CB -0.291 41.738 42.059 -0.051 0.000 0.908 146 L HN 0.352 nan 8.230 nan 0.000 0.437 147 L N -1.112 120.080 121.223 -0.053 0.000 2.585 147 L HA 0.054 4.394 4.340 -0.000 0.000 0.226 147 L C 0.387 177.234 176.870 -0.039 0.000 1.113 147 L CA -0.133 54.676 54.840 -0.052 0.000 0.876 147 L CB -0.085 41.934 42.059 -0.068 0.000 1.072 147 L HN 0.193 nan 8.230 nan 0.000 0.468 148 D N 1.007 121.388 120.400 -0.032 0.000 2.689 148 D HA -0.178 4.462 4.640 -0.000 0.000 0.237 148 D C -0.173 176.115 176.300 -0.021 0.000 1.148 148 D CA 0.838 54.825 54.000 -0.022 0.000 0.656 148 D CB -0.504 40.285 40.800 -0.018 0.000 1.050 148 D HN 0.391 nan 8.370 nan 0.000 0.426 149 A N 0.014 122.819 122.820 -0.025 0.000 2.435 149 A HA 0.856 5.175 4.320 -0.000 0.000 0.296 149 A C -2.591 174.987 177.584 -0.009 0.000 1.147 149 A CA -1.277 50.747 52.037 -0.021 0.000 0.775 149 A CB 1.282 20.261 19.000 -0.035 0.000 1.340 149 A HN 0.114 nan 8.150 nan 0.000 0.427 150 P HA 0.145 nan 4.420 nan 0.000 0.272 150 P C -0.557 176.777 177.300 0.058 0.000 1.223 150 P CA -0.011 63.109 63.100 0.035 0.000 0.784 150 P CB 0.219 31.937 31.700 0.030 0.000 0.923 151 H N 2.208 121.271 119.070 -0.012 0.000 3.070 151 H HA 0.094 4.650 4.556 -0.000 0.000 0.313 151 H C -0.089 175.233 175.328 -0.011 0.000 0.997 151 H CA -0.172 55.870 56.048 -0.010 0.000 1.438 151 H CB 0.270 30.030 29.762 -0.004 0.000 1.455 151 H HN 0.426 nan 8.280 nan 0.000 0.575 152 A N 6.290 129.151 122.820 0.069 0.000 2.545 152 A HA 0.001 4.321 4.320 -0.000 0.000 0.253 152 A C 1.410 179.119 177.584 0.209 0.000 1.074 152 A CA 0.045 52.136 52.037 0.090 0.000 0.760 152 A CB -0.001 18.990 19.000 -0.014 0.000 1.005 152 A HN 0.948 nan 8.150 nan 0.000 0.506 153 R N 1.118 121.684 120.500 0.109 0.000 2.112 153 R HA 0.041 4.381 4.340 -0.000 0.000 0.216 153 R C 0.943 177.274 176.300 0.052 0.000 1.080 153 R CA 1.328 57.472 56.100 0.074 0.000 0.996 153 R CB 0.041 30.363 30.300 0.036 0.000 0.902 153 R HN 0.716 nan 8.270 nan 0.000 0.449 154 T N -1.139 113.434 114.554 0.032 0.000 2.883 154 T HA 0.087 4.437 4.350 -0.000 0.000 0.284 154 T C 0.683 175.381 174.700 -0.003 0.000 1.041 154 T CA -0.704 61.406 62.100 0.016 0.000 1.007 154 T CB 2.038 70.908 68.868 0.003 0.000 1.220 154 T HN 0.123 nan 8.240 nan 0.000 0.552 155 E N -0.050 120.139 120.200 -0.019 0.000 2.077 155 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 155 E C 1.740 178.267 176.600 -0.121 0.000 0.989 155 E CA 1.230 57.585 56.400 -0.076 0.000 0.800 155 E CB 0.061 29.717 29.700 -0.074 0.000 0.746 155 E HN 0.454 nan 8.360 nan 0.000 0.452 156 Q N 0.525 120.276 119.800 -0.082 0.000 2.050 156 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 156 Q C 2.004 177.963 176.000 -0.068 0.000 0.980 156 Q CA 1.536 57.292 55.803 -0.078 0.000 0.840 156 Q CB -0.195 28.513 28.738 -0.049 0.000 0.898 156 Q HN 0.486 nan 8.270 nan 0.000 0.424 157 E N 0.199 120.369 120.200 -0.049 0.000 2.110 157 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 157 E C 1.962 178.523 176.600 -0.066 0.000 0.988 157 E CA 0.693 57.066 56.400 -0.046 0.000 0.804 157 E CB -0.180 29.507 29.700 -0.021 0.000 0.745 157 E HN 0.233 nan 8.360 nan 0.000 0.458 158 M N 1.114 120.674 119.600 -0.066 0.000 2.117 158 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 158 M C 2.033 178.285 176.300 -0.080 0.000 1.065 158 M CA 1.493 56.750 55.300 -0.072 0.000 1.114 158 M CB -0.335 32.235 32.600 -0.049 0.000 1.361 158 M HN 0.125 nan 8.290 nan 0.000 0.408 159 L N 0.170 121.348 121.223 -0.074 0.000 2.093 159 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 159 L C 2.731 179.568 176.870 -0.055 0.000 1.085 159 L CA 1.027 55.894 54.840 0.045 0.000 0.755 159 L CB -1.064 40.955 42.059 -0.066 0.000 0.904 159 L HN 0.347 nan 8.230 nan 0.000 0.435 160 A N -0.326 122.441 122.820 -0.088 0.000 1.902 160 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 160 A C 2.239 179.723 177.584 -0.167 0.000 1.181 160 A CA 1.523 53.501 52.037 -0.099 0.000 0.623 160 A CB -0.435 18.522 19.000 -0.072 0.000 0.818 160 A HN 0.459 nan 8.150 nan 0.000 0.443 161 Q N -0.843 118.841 119.800 -0.194 0.000 2.079 161 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 161 Q C 2.239 178.009 176.000 -0.383 0.000 0.974 161 Q CA 1.113 56.780 55.803 -0.227 0.000 0.840 161 Q CB -0.433 28.194 28.738 -0.185 0.000 0.898 161 Q HN 0.693 nan 8.270 nan 0.000 0.430 162 G N 1.092 109.480 108.800 -0.687 0.000 2.446 162 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 162 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 162 G C 1.376 175.743 174.900 -0.890 0.000 1.168 162 G CA 0.688 44.968 45.100 -1.366 0.000 0.771 162 G HN 0.213 nan 8.290 nan 0.000 0.551 163 R N 0.485 120.651 120.500 -0.557 0.000 2.115 163 R HA 0.125 4.465 4.340 -0.000 0.000 0.230 163 R C 2.984 179.191 176.300 -0.155 0.000 1.111 163 R CA 1.010 56.991 56.100 -0.199 0.000 0.976 163 R CB -0.305 29.960 30.300 -0.058 0.000 0.870 163 R HN 0.350 nan 8.270 nan 0.000 0.445 164 A N 1.097 123.812 122.820 -0.175 0.000 1.902 164 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 164 A C 2.107 179.620 177.584 -0.118 0.000 1.181 164 A CA 1.137 53.101 52.037 -0.122 0.000 0.623 164 A CB -0.492 18.438 19.000 -0.116 0.000 0.818 164 A HN 0.188 nan 8.150 nan 0.000 0.443 165 L N -0.634 120.491 121.223 -0.163 0.000 2.131 165 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 165 L C 2.485 179.296 176.870 -0.098 0.000 1.092 165 L CA 0.706 55.466 54.840 -0.133 0.000 0.759 165 L CB -0.440 41.518 42.059 -0.167 0.000 0.903 165 L HN 0.384 nan 8.230 nan 0.000 0.435 166 L N -0.512 120.652 121.223 -0.098 0.000 2.027 166 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 166 L C 2.871 179.725 176.870 -0.027 0.000 1.074 166 L CA 1.148 55.962 54.840 -0.042 0.000 0.745 166 L CB -0.722 41.332 42.059 -0.009 0.000 0.898 166 L HN 0.227 nan 8.230 nan 0.000 0.433 167 A N -0.291 122.508 122.820 -0.035 0.000 2.024 167 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 167 A C 2.206 179.776 177.584 -0.024 0.000 1.164 167 A CA 1.653 53.676 52.037 -0.023 0.000 0.643 167 A CB -0.544 18.439 19.000 -0.028 0.000 0.806 167 A HN 0.418 nan 8.150 nan 0.000 0.451 168 M N -1.704 117.875 119.600 -0.035 0.000 2.630 168 M HA 0.097 4.577 4.480 -0.000 0.000 0.254 168 M C 1.515 177.803 176.300 -0.021 0.000 1.092 168 M CA 1.005 56.286 55.300 -0.030 0.000 1.087 168 M CB 0.099 32.674 32.600 -0.041 0.000 1.453 168 M HN 0.654 nan 8.290 nan 0.000 0.509 169 G N -0.783 108.008 108.800 -0.015 0.000 2.480 169 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.193 169 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.193 169 G C 0.064 174.964 174.900 -0.001 0.000 1.004 169 G CA -0.627 44.471 45.100 -0.004 0.000 0.696 169 G HN 0.396 nan 8.290 nan 0.000 0.478 170 C N 2.017 121.308 119.300 -0.015 0.000 2.634 170 C HA 0.386 4.845 4.460 -0.000 0.000 0.418 170 C C 1.980 176.970 174.990 0.000 0.000 1.373 170 C CA 0.805 59.811 59.018 -0.019 0.000 1.756 170 C CB 0.802 28.512 27.740 -0.050 0.000 2.589 170 C HN 0.629 nan 8.230 nan 0.000 0.602 171 E N 1.290 121.502 120.200 0.019 0.000 2.152 171 E HA 0.065 4.415 4.350 -0.000 0.000 0.192 171 E C 0.652 177.280 176.600 0.047 0.000 0.983 171 E CA 1.109 57.547 56.400 0.063 0.000 0.818 171 E CB 0.259 30.037 29.700 0.129 0.000 0.758 171 E HN 0.865 nan 8.360 nan 0.000 0.467 172 A N -0.287 122.504 122.820 -0.049 0.000 2.612 172 A HA 0.572 4.892 4.320 -0.000 0.000 0.293 172 A C -1.475 176.033 177.584 -0.128 0.000 1.075 172 A CA -0.670 51.313 52.037 -0.090 0.000 0.680 172 A CB 2.147 20.979 19.000 -0.279 0.000 1.279 172 A HN -0.005 nan 8.150 nan 0.000 0.411 173 V N 0.890 120.800 119.914 -0.006 0.000 2.760 173 V HA 0.582 4.702 4.120 -0.000 0.000 0.309 173 V C -1.241 174.941 176.094 0.147 0.000 1.077 173 V CA -0.373 61.935 62.300 0.015 0.000 0.910 173 V CB 1.712 33.522 31.823 -0.022 0.000 1.008 173 V HN 0.896 nan 8.190 nan 0.000 0.424 174 L N 5.560 126.813 121.223 0.050 0.000 2.356 174 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 174 L C -0.193 176.756 176.870 0.131 0.000 1.029 174 L CA -0.067 54.831 54.840 0.095 0.000 0.897 174 L CB 1.015 43.046 42.059 -0.046 0.000 1.256 174 L HN 0.568 nan 8.230 nan 0.000 0.444 175 M N 4.047 123.814 119.600 0.278 0.000 2.251 175 M HA 0.163 4.642 4.480 -0.000 0.000 0.346 175 M C -0.058 176.364 176.300 0.203 0.000 1.499 175 M CA 0.350 55.786 55.300 0.227 0.000 1.128 175 M CB 0.266 33.073 32.600 0.345 0.000 1.809 175 M HN 0.440 nan 8.290 nan 0.000 0.464 176 K N 2.465 122.933 120.400 0.113 0.000 2.262 176 K HA 0.402 4.722 4.320 -0.000 0.000 0.282 176 K C 0.734 177.398 176.600 0.106 0.000 1.066 176 K CA -0.326 56.019 56.287 0.096 0.000 0.901 176 K CB 0.953 33.482 32.500 0.049 0.000 1.089 176 K HN 0.801 nan 8.250 nan 0.000 0.476 188 W N 1.604 122.988 121.300 0.139 0.000 2.600 188 W HA 0.599 5.259 4.660 -0.000 0.000 0.325 188 W C -0.677 175.851 176.519 0.015 0.000 1.034 188 W CA -0.949 56.409 57.345 0.021 0.000 1.226 188 W CB 1.396 30.785 29.460 -0.119 0.000 1.379 188 W HN 0.221 nan 8.180 nan 0.000 0.466 189 L N 4.489 125.831 121.223 0.198 0.000 2.282 189 L HA 0.642 4.982 4.340 -0.000 0.000 0.288 189 L C -1.365 175.493 176.870 -0.020 0.000 1.033 189 L CA -0.555 54.394 54.840 0.182 0.000 0.807 189 L CB -0.024 42.229 42.059 0.323 0.000 1.209 189 L HN 0.256 nan 8.230 nan 0.000 0.423 190 F N 3.425 123.456 119.950 0.136 0.000 2.443 190 F HA 0.739 5.266 4.527 -0.000 0.000 0.335 190 F C 0.566 176.408 175.800 0.069 0.000 1.104 190 F CA -0.292 57.768 58.000 0.100 0.000 1.013 190 F CB 2.200 41.232 39.000 0.054 0.000 1.136 190 F HN 0.456 nan 8.300 nan 0.000 0.470 191 T N 1.344 116.040 114.554 0.237 0.000 2.816 191 T HA 0.291 4.641 4.350 -0.000 0.000 0.299 191 T C 0.918 175.708 174.700 0.150 0.000 1.230 191 T CA -0.908 61.298 62.100 0.178 0.000 1.007 191 T CB 2.141 71.112 68.868 0.172 0.000 1.289 191 T HN 0.498 nan 8.240 nan 0.000 0.508 192 R N 0.553 121.126 120.500 0.120 0.000 2.127 192 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 192 R C 1.895 178.247 176.300 0.086 0.000 1.134 192 R CA 1.344 57.500 56.100 0.094 0.000 0.975 192 R CB -0.026 30.320 30.300 0.077 0.000 0.865 192 R HN 0.565 nan 8.270 nan 0.000 0.447 193 E N -0.327 119.926 120.200 0.088 0.000 2.031 193 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 193 E C 1.314 177.955 176.600 0.068 0.000 0.994 193 E CA 1.459 57.902 56.400 0.072 0.000 0.800 193 E CB -0.147 29.596 29.700 0.072 0.000 0.752 193 E HN 0.459 nan 8.360 nan 0.000 0.447 194 G N -0.227 108.621 108.800 0.080 0.000 2.399 194 G HA2 0.248 4.208 3.960 -0.000 0.000 0.256 194 G HA3 0.248 4.208 3.960 -0.000 0.000 0.256 194 G C -1.551 173.377 174.900 0.046 0.000 1.236 194 G CA -0.708 44.432 45.100 0.068 0.000 0.914 194 G HN 0.032 nan 8.290 nan 0.000 0.482 195 E N -0.215 119.992 120.200 0.011 0.000 2.281 195 E HA 0.716 5.066 4.350 -0.000 0.000 0.262 195 E C -0.457 176.160 176.600 0.029 0.000 0.933 195 E CA -0.587 55.781 56.400 -0.052 0.000 0.809 195 E CB 2.210 31.857 29.700 -0.089 0.000 1.242 195 E HN 0.568 nan 8.360 nan 0.000 0.418 196 Q N 0.925 120.716 119.800 -0.014 0.000 2.268 196 Q HA 0.347 4.686 4.340 -0.000 0.000 0.266 196 Q C -1.348 174.310 176.000 -0.569 0.000 1.006 196 Q CA -0.684 54.970 55.803 -0.248 0.000 0.824 196 Q CB 1.840 30.460 28.738 -0.197 0.000 1.306 196 Q HN 0.453 nan 8.270 nan 0.000 0.424 197 R N 2.798 122.695 120.500 -1.005 0.000 2.457 197 R HA 0.594 4.934 4.340 -0.000 0.000 0.284 197 R C -1.266 174.417 176.300 -1.028 0.000 1.024 197 R CA 0.131 55.445 56.100 -1.310 0.000 1.025 197 R CB 0.644 30.061 30.300 -1.471 0.000 1.063 197 R HN 0.477 nan 8.270 nan 0.000 0.493 203 V N 3.865 123.759 119.914 -0.033 0.000 2.458 203 V HA 0.069 4.189 4.120 -0.000 0.000 0.287 203 V C 0.860 176.935 176.094 -0.032 0.000 1.009 203 V CA 0.222 62.500 62.300 -0.037 0.000 1.091 203 V CB -0.272 31.535 31.823 -0.028 0.000 0.960 203 V HN 0.710 nan 8.190 nan 0.000 0.476 204 N N 2.503 121.179 118.700 -0.040 0.000 2.497 204 N HA 0.140 4.880 4.740 -0.000 0.000 0.284 204 N C -0.220 175.269 175.510 -0.034 0.000 1.459 204 N CA -0.279 52.751 53.050 -0.034 0.000 0.899 204 N CB 1.557 40.023 38.487 -0.035 0.000 1.316 204 N HN 0.580 nan 8.380 nan 0.000 0.500 205 T N -0.752 113.781 114.554 -0.034 0.000 2.868 205 T HA 0.381 4.731 4.350 -0.000 0.000 0.306 205 T C -0.105 174.582 174.700 -0.022 0.000 1.224 205 T CA -0.510 61.572 62.100 -0.031 0.000 1.012 205 T CB 1.806 70.647 68.868 -0.044 0.000 1.221 205 T HN 0.068 nan 8.240 nan 0.000 0.499 206 K N 1.401 121.792 120.400 -0.015 0.000 2.352 206 K HA 0.214 4.533 4.320 -0.000 0.000 0.194 206 K C 0.357 176.958 176.600 0.001 0.000 1.038 206 K CA 0.111 56.395 56.287 -0.006 0.000 1.023 206 K CB 0.119 32.616 32.500 -0.004 0.000 0.840 206 K HN 0.484 nan 8.250 nan 0.000 0.519 207 N N 2.028 120.725 118.700 -0.004 0.000 2.739 207 N HA -0.008 4.732 4.740 -0.000 0.000 0.266 207 N C -0.084 175.430 175.510 0.006 0.000 1.168 207 N CA -0.076 52.978 53.050 0.008 0.000 1.055 207 N CB 0.616 39.101 38.487 -0.003 0.000 1.393 207 N HN 0.125 nan 8.380 nan 0.000 0.514 208 T N -3.058 111.512 114.554 0.028 0.000 3.129 208 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 208 T C 0.305 175.035 174.700 0.049 0.000 1.018 208 T CA -0.438 61.671 62.100 0.015 0.000 0.903 208 T CB -0.362 68.510 68.868 0.006 0.000 1.067 208 T HN 0.381 nan 8.240 nan 0.000 0.549 209 H N 1.655 120.721 119.070 -0.008 0.000 3.070 209 H HA 0.407 4.963 4.556 -0.000 0.000 0.313 209 H C 1.537 176.877 175.328 0.021 0.000 0.997 209 H CA 1.269 57.323 56.048 0.009 0.000 1.438 209 H CB -0.303 29.469 29.762 0.017 0.000 1.455 209 H HN 0.454 nan 8.280 nan 0.000 0.575 210 G N 3.250 111.777 108.800 -0.455 0.000 2.143 210 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.249 210 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.249 210 G C 1.316 176.150 174.900 -0.109 0.000 0.981 210 G CA 0.669 45.568 45.100 -0.335 0.000 0.665 210 G HN 0.698 nan 8.290 nan 0.000 0.528 211 T N 0.458 114.968 114.554 -0.073 0.000 2.652 211 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 211 T C 2.632 177.325 174.700 -0.011 0.000 1.039 211 T CA 2.418 64.499 62.100 -0.032 0.000 1.153 211 T CB -0.668 68.184 68.868 -0.027 0.000 0.863 211 T HN 1.006 nan 8.240 nan 0.000 0.428 212 G N 0.318 109.106 108.800 -0.020 0.000 2.446 212 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.217 212 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.217 212 G C 1.940 176.835 174.900 -0.009 0.000 1.168 212 G CA 1.184 46.278 45.100 -0.011 0.000 0.771 212 G HN 0.554 nan 8.290 nan 0.000 0.551 213 C N 0.489 119.773 119.300 -0.026 0.000 2.432 213 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 213 C C 3.272 178.255 174.990 -0.012 0.000 1.249 213 C CA 1.583 60.582 59.018 -0.032 0.000 1.725 213 C CB -1.096 26.606 27.740 -0.062 0.000 2.028 213 C HN 0.465 nan 8.230 nan 0.000 0.477 214 T N 1.281 115.855 114.554 0.035 0.000 2.746 214 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 214 T C 1.704 176.474 174.700 0.116 0.000 1.039 214 T CA 1.432 63.603 62.100 0.118 0.000 1.142 214 T CB -0.424 68.585 68.868 0.236 0.000 0.866 214 T HN 0.399 nan 8.240 nan 0.000 0.444 215 L N 2.072 123.347 121.223 0.087 0.000 2.017 215 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 215 L C 2.586 179.487 176.870 0.051 0.000 1.073 215 L CA 2.215 57.100 54.840 0.075 0.000 0.745 215 L CB -0.959 41.122 42.059 0.037 0.000 0.894 215 L HN 0.354 nan 8.230 nan 0.000 0.432 216 S N -0.732 114.989 115.700 0.034 0.000 2.402 216 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 216 S C 2.094 176.744 174.600 0.083 0.000 1.021 216 S CA 0.723 58.947 58.200 0.041 0.000 0.974 216 S CB -0.938 62.276 63.200 0.023 0.000 0.800 216 S HN 0.506 nan 8.310 nan 0.000 0.484 217 A N 2.120 124.974 122.820 0.057 0.000 1.898 217 A HA 0.377 4.697 4.320 -0.000 0.000 0.216 217 A C 2.532 180.208 177.584 0.152 0.000 1.181 217 A CA 1.550 53.648 52.037 0.101 0.000 0.620 217 A CB -1.434 17.462 19.000 -0.173 0.000 0.819 217 A HN 0.811 nan 8.150 nan 0.000 0.442 218 A N -0.108 122.725 122.820 0.022 0.000 1.877 218 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 218 A C 2.157 179.747 177.584 0.009 0.000 1.186 218 A CA 1.505 53.489 52.037 -0.088 0.000 0.620 218 A CB -0.657 18.282 19.000 -0.103 0.000 0.822 218 A HN 0.464 nan 8.150 nan 0.000 0.443 219 L N -0.781 120.493 121.223 0.086 0.000 2.079 219 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 219 L C 3.088 180.107 176.870 0.248 0.000 1.081 219 L CA 1.116 56.069 54.840 0.187 0.000 0.752 219 L CB -0.522 41.654 42.059 0.194 0.000 0.896 219 L HN 0.456 nan 8.230 nan 0.000 0.433 220 A N -0.108 122.838 122.820 0.210 0.000 1.873 220 A HA -0.127 4.192 4.320 -0.000 0.000 0.215 220 A C 2.524 180.133 177.584 0.042 0.000 1.186 220 A CA 1.616 53.762 52.037 0.181 0.000 0.616 220 A CB -0.759 18.363 19.000 0.203 0.000 0.823 220 A HN 0.379 nan 8.150 nan 0.000 0.442 221 A N -1.052 121.784 122.820 0.027 0.000 1.933 221 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 221 A C 1.917 179.454 177.584 -0.078 0.000 1.175 221 A CA 1.654 53.641 52.037 -0.082 0.000 0.628 221 A CB -0.375 18.619 19.000 -0.009 0.000 0.814 221 A HN 0.384 nan 8.150 nan 0.000 0.444 222 L N -1.029 120.173 121.223 -0.036 0.000 2.375 222 L HA 0.107 4.447 4.340 -0.000 0.000 0.215 222 L C 2.246 179.129 176.870 0.022 0.000 1.108 222 L CA 1.207 56.047 54.840 0.001 0.000 0.830 222 L CB -0.957 41.138 42.059 0.060 0.000 0.959 222 L HN 0.406 nan 8.230 nan 0.000 0.457 223 R N 1.208 121.676 120.500 -0.054 0.000 2.112 223 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 223 R C -0.749 175.421 176.300 -0.217 0.000 1.137 223 R CA 2.065 58.011 56.100 -0.256 0.000 0.944 223 R CB -1.777 28.270 30.300 -0.422 0.000 0.857 223 R HN 0.195 nan 8.270 nan 0.000 0.435 224 P HA -0.085 nan 4.420 nan 0.000 0.225 224 P C 0.024 177.232 177.300 -0.154 0.000 1.148 224 P CA 1.269 64.283 63.100 -0.142 0.000 0.779 224 P CB -0.006 31.628 31.700 -0.111 0.000 0.780 225 R N -2.121 118.262 120.500 -0.193 0.000 2.334 225 R HA 0.169 4.509 4.340 -0.000 0.000 0.216 225 R C 0.433 176.422 176.300 -0.518 0.000 0.905 225 R CA 0.299 56.210 56.100 -0.314 0.000 1.064 225 R CB -0.227 29.864 30.300 -0.348 0.000 1.046 225 R HN 0.385 nan 8.270 nan 0.000 0.508 226 H N 0.032 119.023 119.070 -0.131 0.000 2.855 226 H HA 0.382 4.938 4.556 -0.000 0.000 0.363 226 H C 0.805 176.050 175.328 -0.137 0.000 1.185 226 H CA -0.796 55.179 56.048 -0.121 0.000 1.174 226 H CB 1.944 31.629 29.762 -0.128 0.000 1.857 226 H HN -0.174 nan 8.280 nan 0.000 0.565 227 R N 0.327 120.862 120.500 0.058 0.000 2.075 227 R HA 0.042 4.382 4.340 -0.000 0.000 0.226 227 R C 0.489 176.758 176.300 -0.051 0.000 1.114 227 R CA 0.953 57.048 56.100 -0.008 0.000 0.972 227 R CB 0.221 30.530 30.300 0.016 0.000 0.869 227 R HN 0.535 nan 8.270 nan 0.000 0.437 228 S N -2.362 113.309 115.700 -0.049 0.000 2.685 228 S HA 0.189 4.659 4.470 -0.000 0.000 0.282 228 S C -0.147 174.385 174.600 -0.113 0.000 1.159 228 S CA -1.061 57.094 58.200 -0.075 0.000 0.833 228 S CB 0.563 63.781 63.200 0.030 0.000 1.151 228 S HN 0.288 nan 8.310 nan 0.000 0.485 229 W N 0.709 122.032 121.300 0.038 0.000 2.402 229 W HA 0.152 4.812 4.660 -0.000 0.000 0.286 229 W C 2.455 178.975 176.519 0.002 0.000 1.221 229 W CA 0.847 58.202 57.345 0.017 0.000 1.257 229 W CB -0.507 28.975 29.460 0.036 0.000 1.120 229 W HN 0.974 nan 8.180 nan 0.000 0.551 230 G N 0.399 109.360 108.800 0.269 0.000 2.446 230 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 230 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 230 G C 1.217 176.210 174.900 0.156 0.000 1.168 230 G CA 1.250 46.520 45.100 0.283 0.000 0.771 230 G HN 0.286 nan 8.290 nan 0.000 0.551 231 E N -0.559 119.647 120.200 0.011 0.000 2.047 231 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 231 E C 2.712 179.024 176.600 -0.480 0.000 0.987 231 E CA 1.372 57.668 56.400 -0.173 0.000 0.799 231 E CB -0.251 29.362 29.700 -0.146 0.000 0.752 231 E HN 0.440 nan 8.360 nan 0.000 0.449 232 T N -0.048 114.238 114.554 -0.447 0.000 2.833 232 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 232 T C 1.987 176.597 174.700 -0.149 0.000 1.054 232 T CA 1.032 62.900 62.100 -0.386 0.000 1.135 232 T CB -0.156 68.646 68.868 -0.111 0.000 0.869 232 T HN -0.043 nan 8.240 nan 0.000 0.466 233 V N 2.586 122.447 119.914 -0.087 0.000 2.427 233 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 233 V C 2.821 178.719 176.094 -0.328 0.000 1.051 233 V CA 1.966 64.120 62.300 -0.243 0.000 1.048 233 V CB -0.774 30.739 31.823 -0.515 0.000 0.666 233 V HN 0.643 nan 8.190 nan 0.000 0.456 234 N N 0.145 118.729 118.700 -0.192 0.000 2.106 234 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 234 N C 2.006 177.491 175.510 -0.041 0.000 1.029 234 N CA 1.779 54.810 53.050 -0.031 0.000 0.848 234 N CB 0.044 38.597 38.487 0.111 0.000 1.007 234 N HN 0.618 nan 8.380 nan 0.000 0.423 235 E N 0.103 120.248 120.200 -0.092 0.000 2.072 235 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 235 E C 1.849 178.480 176.600 0.052 0.000 0.985 235 E CA 0.787 57.185 56.400 -0.003 0.000 0.801 235 E CB -0.054 29.660 29.700 0.023 0.000 0.750 235 E HN 0.415 nan 8.360 nan 0.000 0.452 236 A N 1.447 124.270 122.820 0.006 0.000 1.908 236 A HA -0.221 4.098 4.320 -0.000 0.000 0.218 236 A C 2.028 179.677 177.584 0.109 0.000 1.181 236 A CA 1.683 53.754 52.037 0.056 0.000 0.627 236 A CB -0.330 18.678 19.000 0.013 0.000 0.818 236 A HN 0.118 nan 8.150 nan 0.000 0.445 237 K N -0.511 119.897 120.400 0.014 0.000 2.097 237 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 237 K C 2.336 178.956 176.600 0.033 0.000 1.050 237 K CA 0.944 57.234 56.287 0.006 0.000 0.938 237 K CB -0.294 32.171 32.500 -0.059 0.000 0.718 237 K HN 0.441 nan 8.250 nan 0.000 0.442 238 A N 0.795 123.645 122.820 0.049 0.000 1.877 238 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 238 A C 1.937 179.545 177.584 0.041 0.000 1.186 238 A CA 1.414 53.472 52.037 0.035 0.000 0.620 238 A CB -0.954 18.078 19.000 0.053 0.000 0.822 238 A HN 0.598 nan 8.150 nan 0.000 0.443 239 W N 0.476 121.740 121.300 -0.060 0.000 2.355 239 W HA -0.165 4.495 4.660 -0.000 0.000 0.309 239 W C 1.870 178.334 176.519 -0.091 0.000 1.206 239 W CA 1.779 59.095 57.345 -0.047 0.000 1.284 239 W CB -0.144 29.309 29.460 -0.012 0.000 1.145 239 W HN 0.271 nan 8.180 nan 0.000 0.502 240 L N 0.493 121.787 121.223 0.119 0.000 2.046 240 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 240 L C 2.151 178.860 176.870 -0.267 0.000 1.077 240 L CA 2.516 57.304 54.840 -0.087 0.000 0.747 240 L CB -1.354 40.751 42.059 0.076 0.000 0.896 240 L HN -0.042 nan 8.230 nan 0.000 0.432 241 S N 0.275 115.859 115.700 -0.193 0.000 2.370 241 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 241 S C 2.083 176.479 174.600 -0.339 0.000 1.033 241 S CA 1.316 59.391 58.200 -0.208 0.000 1.011 241 S CB -0.305 62.812 63.200 -0.138 0.000 0.852 241 S HN 0.677 nan 8.310 nan 0.000 0.457 242 A N 1.182 123.703 122.820 -0.498 0.000 1.969 242 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 242 A C 2.300 179.276 177.584 -1.014 0.000 1.169 242 A CA 1.612 53.188 52.037 -0.768 0.000 0.635 242 A CB -0.875 17.527 19.000 -0.997 0.000 0.810 242 A HN 0.516 nan 8.150 nan 0.000 0.445 243 A N -0.425 121.789 122.820 -1.010 0.000 1.898 243 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 243 A C 2.127 179.457 177.584 -0.423 0.000 1.181 243 A CA 1.318 52.925 52.037 -0.715 0.000 0.620 243 A CB -0.494 18.015 19.000 -0.818 0.000 0.819 243 A HN 0.447 nan 8.150 nan 0.000 0.442 244 L N -0.767 120.243 121.223 -0.356 0.000 2.141 244 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 244 L C 2.865 179.624 176.870 -0.186 0.000 1.094 244 L CA 0.868 55.575 54.840 -0.222 0.000 0.763 244 L CB -0.320 41.636 42.059 -0.172 0.000 0.908 244 L HN 0.414 nan 8.230 nan 0.000 0.437 245 A N -1.240 121.443 122.820 -0.227 0.000 2.216 245 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 245 A C 1.951 179.453 177.584 -0.138 0.000 1.160 245 A CA 1.028 52.961 52.037 -0.173 0.000 0.725 245 A CB -0.126 18.757 19.000 -0.194 0.000 0.784 245 A HN 0.468 nan 8.150 nan 0.000 0.472 246 Q N -1.782 117.933 119.800 -0.141 0.000 2.189 246 Q HA 0.278 4.618 4.340 -0.000 0.000 0.223 246 Q C 1.942 177.930 176.000 -0.019 0.000 0.828 246 Q CA 0.590 56.367 55.803 -0.043 0.000 0.967 246 Q CB 0.322 29.081 28.738 0.035 0.000 1.139 246 Q HN 0.598 nan 8.270 nan 0.000 0.497 247 A N 1.729 124.512 122.820 -0.062 0.000 1.948 247 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 247 A C 1.527 179.085 177.584 -0.042 0.000 1.177 247 A CA 1.879 53.882 52.037 -0.056 0.000 0.636 247 A CB -0.252 18.706 19.000 -0.071 0.000 0.815 247 A HN 0.189 nan 8.150 nan 0.000 0.449 248 D N -0.655 119.723 120.400 -0.037 0.000 2.312 248 D HA -0.079 4.561 4.640 -0.000 0.000 0.211 248 D C 2.018 178.305 176.300 -0.022 0.000 0.964 248 D CA 1.639 55.624 54.000 -0.026 0.000 0.877 248 D CB -0.480 40.306 40.800 -0.023 0.000 0.924 248 D HN 0.674 nan 8.370 nan 0.000 0.515 249 T N -1.821 112.717 114.554 -0.026 0.000 3.118 249 T HA 0.070 4.419 4.350 -0.000 0.000 0.260 249 T C 1.140 175.816 174.700 -0.040 0.000 1.139 249 T CA 0.000 62.089 62.100 -0.019 0.000 1.085 249 T CB -0.019 68.851 68.868 0.003 0.000 0.934 249 T HN -0.005 nan 8.240 nan 0.000 0.518 250 L N 0.994 122.178 121.223 -0.065 0.000 2.439 250 L HA 0.446 4.786 4.340 -0.000 0.000 0.259 250 L C 0.439 177.305 176.870 -0.007 0.000 1.129 250 L CA -0.604 54.205 54.840 -0.053 0.000 0.803 250 L CB 0.905 42.924 42.059 -0.067 0.000 1.161 250 L HN 0.177 nan 8.230 nan 0.000 0.462 251 E N 1.371 121.580 120.200 0.015 0.000 3.659 251 E HA 0.210 4.560 4.350 -0.000 0.000 0.217 251 E C -1.117 175.498 176.600 0.024 0.000 1.141 251 E CA -0.132 56.278 56.400 0.017 0.000 1.340 251 E CB 1.464 31.175 29.700 0.018 0.000 1.295 251 E HN 0.297 nan 8.360 nan 0.000 0.434 252 V N -1.145 118.785 119.914 0.026 0.000 2.531 252 V HA 0.908 5.027 4.120 -0.000 0.000 0.301 252 V C 0.048 176.151 176.094 0.015 0.000 1.034 252 V CA 0.497 62.816 62.300 0.031 0.000 0.865 252 V CB 0.930 32.789 31.823 0.060 0.000 0.995 252 V HN 0.518 nan 8.190 nan 0.000 0.424 253 G N 5.169 113.972 108.800 0.005 0.000 2.781 253 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.683 253 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.683 253 G C -0.199 174.693 174.900 -0.013 0.000 1.390 253 G CA 0.108 45.201 45.100 -0.012 0.000 0.850 253 G HN 1.091 nan 8.290 nan 0.000 0.557 254 K N 0.369 120.756 120.400 -0.020 0.000 2.374 254 K HA 0.333 4.653 4.320 -0.000 0.000 0.202 254 K C 1.709 178.297 176.600 -0.021 0.000 1.040 254 K CA 0.520 56.797 56.287 -0.016 0.000 1.085 254 K CB 1.114 33.606 32.500 -0.014 0.000 0.873 254 K HN 0.743 nan 8.250 nan 0.000 0.539 255 G N 1.108 109.888 108.800 -0.034 0.000 3.392 255 G HA2 0.348 4.308 3.960 -0.000 0.000 0.188 255 G HA3 0.348 4.308 3.960 -0.000 0.000 0.188 255 G C -0.396 174.483 174.900 -0.035 0.000 1.485 255 G CA -0.665 44.412 45.100 -0.038 0.000 0.943 255 G HN 0.005 nan 8.290 nan 0.000 0.627 256 I N 2.242 122.783 120.570 -0.048 0.000 2.301 256 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 256 I C 1.171 177.280 176.117 -0.013 0.000 1.046 256 I CA -0.482 60.807 61.300 -0.018 0.000 1.282 256 I CB 0.841 38.845 38.000 0.008 0.000 1.409 256 I HN 0.384 nan 8.210 nan 0.000 0.484 257 G N 8.064 116.872 108.800 0.012 0.000 2.667 257 G HA2 0.337 4.297 3.960 -0.000 0.000 0.250 257 G HA3 0.337 4.297 3.960 -0.000 0.000 0.250 257 G C -2.556 172.406 174.900 0.103 0.000 1.212 257 G CA -0.700 44.422 45.100 0.038 0.000 0.874 257 G HN 0.340 nan 8.290 nan 0.000 0.561 258 P HA 0.328 nan 4.420 nan 0.000 0.283 258 P C 0.434 177.719 177.300 -0.025 0.000 1.278 258 P CA -0.429 62.739 63.100 0.113 0.000 0.834 258 P CB 1.568 33.381 31.700 0.189 0.000 1.150 259 V N -1.620 118.205 119.914 -0.148 0.000 3.441 259 V HA 0.185 4.305 4.120 -0.000 0.000 0.300 259 V C 0.328 176.243 176.094 -0.298 0.000 1.091 259 V CA -0.258 61.893 62.300 -0.248 0.000 1.099 259 V CB -0.265 31.345 31.823 -0.356 0.000 1.138 259 V HN 0.657 nan 8.190 nan 0.000 0.471 260 H N 0.993 119.826 119.070 -0.395 0.000 2.746 260 H HA 0.360 4.916 4.556 -0.000 0.000 0.269 260 H C 0.867 175.910 175.328 -0.474 0.000 1.248 260 H CA -0.667 55.174 56.048 -0.344 0.000 1.258 260 H CB 0.173 29.801 29.762 -0.224 0.000 1.441 260 H HN 0.889 nan 8.280 nan 0.000 0.508 261 H N 4.163 123.058 119.070 -0.292 0.000 2.457 261 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 261 H C 0.308 174.995 175.328 -1.069 0.000 1.092 261 H CA 1.108 56.786 56.048 -0.616 0.000 1.309 261 H CB 0.239 29.592 29.762 -0.681 0.000 1.382 261 H HN 0.601 nan 8.280 nan 0.000 0.535 262 F N 0.691 120.222 119.950 -0.699 0.000 2.750 262 F HA 0.118 4.645 4.527 -0.000 0.000 0.297 262 F C 1.675 176.588 175.800 -1.478 0.000 1.138 262 F CA -0.460 56.938 58.000 -1.002 0.000 1.346 262 F CB -0.372 38.160 39.000 -0.781 0.000 0.965 262 F HN 0.219 nan 8.300 nan 0.000 0.514 263 H N -0.772 117.479 119.070 -1.366 0.000 2.460 263 H HA -0.122 4.434 4.556 -0.000 0.000 0.297 263 H C 1.938 176.980 175.328 -0.478 0.000 1.103 263 H CA 1.422 56.900 56.048 -0.950 0.000 1.292 263 H CB -0.464 28.879 29.762 -0.699 0.000 1.376 263 H HN 0.203 nan 8.280 nan 0.000 0.531 264 A N -0.276 122.025 122.820 -0.865 0.000 2.169 264 A HA 0.047 4.366 4.320 -0.000 0.000 0.212 264 A C 1.295 178.801 177.584 -0.131 0.000 1.153 264 A CA 0.622 52.412 52.037 -0.412 0.000 0.756 264 A CB -0.455 18.201 19.000 -0.574 0.000 0.813 264 A HN 0.555 nan 8.150 nan 0.000 0.471 265 W N -1.060 120.154 121.300 -0.144 0.000 2.866 265 W HA 0.284 4.944 4.660 -0.000 0.000 0.258 265 W C 0.699 177.334 176.519 0.194 0.000 1.183 265 W CA -0.117 57.250 57.345 0.038 0.000 1.451 265 W CB -0.255 29.279 29.460 0.123 0.000 0.959 265 W HN 0.564 nan 8.180 nan 0.000 0.622 266 W N 0.000 121.505 121.300 0.342 0.000 2.388 266 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 266 W CA 0.000 57.511 57.345 0.277 0.000 1.226 266 W CB 0.000 29.595 29.460 0.225 0.000 1.126 266 W HN 0.000 nan 8.180 nan 0.000 0.535