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 3jq9_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.549 176.600 -0.086 0.000 1.382 2 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 2 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 3 A N 3.819 126.574 122.820 -0.108 0.000 2.366 3 A HA 0.595 4.915 4.320 -0.000 0.000 0.249 3 A C -2.277 175.186 177.584 -0.202 0.000 1.084 3 A CA -0.738 51.193 52.037 -0.178 0.000 0.794 3 A CB 0.047 18.931 19.000 -0.194 0.000 1.034 3 A HN 0.332 nan 8.150 nan 0.000 0.491 4 P HA 0.557 nan 4.420 nan 0.000 0.281 4 P C -0.794 176.398 177.300 -0.179 0.000 1.264 4 P CA -0.236 62.711 63.100 -0.256 0.000 0.824 4 P CB 1.589 33.045 31.700 -0.407 0.000 1.092 5 A N 0.327 123.128 122.820 -0.031 0.000 2.384 5 A HA 0.826 5.146 4.320 -0.000 0.000 0.312 5 A C -1.108 176.568 177.584 0.154 0.000 1.113 5 A CA -0.696 51.325 52.037 -0.028 0.000 0.779 5 A CB 1.344 20.283 19.000 -0.102 0.000 1.307 5 A HN 0.598 nan 8.150 nan 0.000 0.436 6 A N 0.723 123.597 122.820 0.090 0.000 2.437 6 A HA 0.603 4.923 4.320 -0.000 0.000 0.293 6 A C -1.062 176.561 177.584 0.064 0.000 1.038 6 A CA -0.366 51.694 52.037 0.039 0.000 0.708 6 A CB 1.085 19.984 19.000 -0.169 0.000 1.251 6 A HN 1.196 nan 8.150 nan 0.000 0.409 7 V N 2.578 122.542 119.914 0.084 0.000 2.461 7 V HA 0.428 4.548 4.120 -0.000 0.000 0.275 7 V C -0.166 175.946 176.094 0.030 0.000 1.047 7 V CA -0.275 62.082 62.300 0.095 0.000 0.955 7 V CB 1.205 33.101 31.823 0.123 0.000 0.988 7 V HN 0.616 nan 8.190 nan 0.000 0.471 8 V N 4.561 124.505 119.914 0.050 0.000 2.407 8 V HA 0.374 4.494 4.120 -0.000 0.000 0.291 8 V C 0.394 176.525 176.094 0.061 0.000 1.018 8 V CA -0.597 61.716 62.300 0.021 0.000 0.842 8 V CB 2.068 33.899 31.823 0.014 0.000 0.996 8 V HN 1.011 nan 8.190 nan 0.000 0.426 9 T N 0.895 115.445 114.554 -0.008 0.000 2.913 9 T HA 0.505 4.855 4.350 -0.000 0.000 0.297 9 T C 1.003 175.745 174.700 0.070 0.000 1.029 9 T CA 0.322 62.382 62.100 -0.066 0.000 1.104 9 T CB 1.295 69.979 68.868 -0.307 0.000 0.964 9 T HN 1.897 nan 8.240 nan 0.000 0.532 10 G N 1.089 110.059 108.800 0.284 0.000 2.372 10 G HA2 0.034 3.994 3.960 -0.000 0.000 0.290 10 G HA3 0.034 3.994 3.960 -0.000 0.000 0.290 10 G C 0.579 175.583 174.900 0.174 0.000 0.965 10 G CA -0.052 45.212 45.100 0.274 0.000 1.263 10 G HN 1.557 nan 8.290 nan 0.000 0.498 11 A N -0.509 122.423 122.820 0.187 0.000 2.387 11 A HA 0.744 5.064 4.320 -0.000 0.000 0.234 11 A C 2.186 179.819 177.584 0.082 0.000 1.253 11 A CA 1.163 53.266 52.037 0.111 0.000 0.894 11 A CB 0.064 19.127 19.000 0.104 0.000 0.963 11 A HN 1.740 nan 8.150 nan 0.000 0.508 12 A N -0.012 122.866 122.820 0.097 0.000 1.970 12 A HA 0.208 4.528 4.320 -0.000 0.000 0.216 12 A C 1.041 178.638 177.584 0.021 0.000 1.170 12 A CA 0.984 53.044 52.037 0.038 0.000 0.645 12 A CB 0.092 19.111 19.000 0.032 0.000 0.816 12 A HN 0.397 nan 8.150 nan 0.000 0.447 13 K N -2.240 118.182 120.400 0.038 0.000 2.512 13 K HA 0.577 4.897 4.320 -0.000 0.000 0.263 13 K C -0.017 176.594 176.600 0.018 0.000 0.966 13 K CA -0.927 55.374 56.287 0.022 0.000 0.851 13 K CB 2.221 34.738 32.500 0.027 0.000 1.395 13 K HN 0.290 nan 8.250 nan 0.000 0.440 14 R N -0.268 120.235 120.500 0.004 0.000 3.923 14 R HA -0.329 4.011 4.340 -0.000 0.000 0.400 14 R C 1.478 177.773 176.300 -0.009 0.000 0.241 14 R CA 1.636 57.732 56.100 -0.007 0.000 1.284 14 R CB -1.567 28.725 30.300 -0.012 0.000 1.006 14 R HN 0.612 nan 8.270 nan 0.000 0.559 15 I N 0.497 121.057 120.570 -0.017 0.000 2.179 15 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 15 I C 2.564 178.675 176.117 -0.009 0.000 1.088 15 I CA 1.916 63.204 61.300 -0.020 0.000 1.357 15 I CB -0.692 37.288 38.000 -0.034 0.000 1.051 15 I HN 0.763 nan 8.210 nan 0.000 0.409 16 G N 0.406 109.207 108.800 0.002 0.000 2.469 16 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 16 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 16 G C 1.793 176.702 174.900 0.016 0.000 1.150 16 G CA 0.731 45.840 45.100 0.015 0.000 0.763 16 G HN 0.269 nan 8.290 nan 0.000 0.561 17 R N 0.348 120.857 120.500 0.015 0.000 2.080 17 R HA -0.035 4.305 4.340 -0.000 0.000 0.236 17 R C 3.009 179.310 176.300 0.002 0.000 1.137 17 R CA 1.493 57.598 56.100 0.008 0.000 0.943 17 R CB -0.444 29.857 30.300 0.002 0.000 0.846 17 R HN 0.307 nan 8.270 nan 0.000 0.431 18 A N 1.342 124.161 122.820 -0.001 0.000 1.940 18 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 18 A C 2.067 179.650 177.584 -0.001 0.000 1.176 18 A CA 1.421 53.457 52.037 -0.002 0.000 0.631 18 A CB -0.516 18.481 19.000 -0.005 0.000 0.814 18 A HN 0.306 nan 8.150 nan 0.000 0.446 19 I N -0.156 120.410 120.570 -0.008 0.000 2.179 19 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 19 I C 2.895 179.000 176.117 -0.020 0.000 1.088 19 I CA 1.596 62.883 61.300 -0.021 0.000 1.357 19 I CB -1.758 36.222 38.000 -0.032 0.000 1.051 19 I HN 0.358 nan 8.210 nan 0.000 0.409 20 A N 1.101 123.919 122.820 -0.004 0.000 1.873 20 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 20 A C 2.541 180.150 177.584 0.042 0.000 1.186 20 A CA 1.641 53.685 52.037 0.012 0.000 0.616 20 A CB -1.005 18.006 19.000 0.018 0.000 0.823 20 A HN 0.230 nan 8.150 nan 0.000 0.442 21 V N 0.512 120.442 119.914 0.026 0.000 2.324 21 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 21 V C 2.465 178.610 176.094 0.084 0.000 1.060 21 V CA 2.404 64.730 62.300 0.043 0.000 1.042 21 V CB -0.680 31.152 31.823 0.017 0.000 0.650 21 V HN 0.516 nan 8.190 nan 0.000 0.450 22 K N -0.487 119.945 120.400 0.053 0.000 2.116 22 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 22 K C 2.153 178.793 176.600 0.066 0.000 1.052 22 K CA 0.987 57.305 56.287 0.052 0.000 0.952 22 K CB -0.233 32.283 32.500 0.026 0.000 0.729 22 K HN 0.359 nan 8.250 nan 0.000 0.446 23 L N 0.433 121.678 121.223 0.036 0.000 2.083 23 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 23 L C 2.718 179.694 176.870 0.176 0.000 1.083 23 L CA 1.160 56.011 54.840 0.017 0.000 0.752 23 L CB -0.517 41.433 42.059 -0.182 0.000 0.899 23 L HN 0.362 nan 8.230 nan 0.000 0.433 24 H N 0.218 119.322 119.070 0.057 0.000 2.321 24 H HA -0.182 4.374 4.556 -0.000 0.000 0.300 24 H C 2.140 177.499 175.328 0.052 0.000 1.087 24 H CA 1.807 57.888 56.048 0.055 0.000 1.319 24 H CB 0.267 30.044 29.762 0.026 0.000 1.379 24 H HN 0.432 nan 8.280 nan 0.000 0.501 25 Q N -0.548 119.324 119.800 0.120 0.000 2.226 25 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 25 Q C 1.978 177.990 176.000 0.020 0.000 0.975 25 Q CA 1.685 57.522 55.803 0.056 0.000 0.866 25 Q CB 0.225 29.007 28.738 0.074 0.000 0.915 25 Q HN 0.412 nan 8.270 nan 0.000 0.440 26 T N -1.445 113.146 114.554 0.062 0.000 3.023 26 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 26 T C 1.125 175.820 174.700 -0.008 0.000 1.093 26 T CA 1.006 63.150 62.100 0.072 0.000 1.129 26 T CB 0.271 69.252 68.868 0.187 0.000 0.899 26 T HN 0.562 nan 8.240 nan 0.000 0.491 27 G N -0.059 108.704 108.800 -0.061 0.000 2.183 27 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.168 27 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.168 27 G C -0.172 174.580 174.900 -0.247 0.000 1.008 27 G CA -0.805 44.182 45.100 -0.188 0.000 0.677 27 G HN 0.458 nan 8.290 nan 0.000 0.498 28 Y N 1.196 121.386 120.300 -0.185 0.000 2.346 28 Y HA 0.572 5.122 4.550 -0.000 0.000 0.330 28 Y C 1.426 177.181 175.900 -0.242 0.000 1.178 28 Y CA -0.110 57.881 58.100 -0.181 0.000 1.331 28 Y CB 0.641 39.036 38.460 -0.108 0.000 1.253 28 Y HN 0.061 nan 8.280 nan 0.000 0.529 29 R N 2.432 122.803 120.500 -0.216 0.000 2.221 29 R HA 0.443 4.783 4.340 -0.000 0.000 0.327 29 R C -0.934 175.101 176.300 -0.442 0.000 1.033 29 R CA -0.746 55.049 56.100 -0.507 0.000 0.887 29 R CB 0.675 30.253 30.300 -1.203 0.000 1.057 29 R HN 0.506 nan 8.270 nan 0.000 0.455 30 V N 0.344 120.193 119.914 -0.108 0.000 2.612 30 V HA 0.567 4.687 4.120 -0.000 0.000 0.301 30 V C -0.026 176.234 176.094 0.277 0.000 1.046 30 V CA -0.872 61.472 62.300 0.074 0.000 0.946 30 V CB 1.986 33.872 31.823 0.104 0.000 1.003 30 V HN 0.363 nan 8.190 nan 0.000 0.459 31 V N 5.239 125.320 119.914 0.278 0.000 2.370 31 V HA 0.449 4.569 4.120 -0.000 0.000 0.283 31 V C 0.050 176.264 176.094 0.201 0.000 1.023 31 V CA -0.266 62.203 62.300 0.282 0.000 0.857 31 V CB 1.190 33.174 31.823 0.268 0.000 0.985 31 V HN 0.796 nan 8.190 nan 0.000 0.443 32 I N 5.543 126.227 120.570 0.190 0.000 2.287 32 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 32 I C 0.419 176.688 176.117 0.253 0.000 1.069 32 I CA -0.215 61.194 61.300 0.182 0.000 1.237 32 I CB 0.193 38.267 38.000 0.124 0.000 1.418 32 I HN 0.645 nan 8.210 nan 0.000 0.481 33 H N 8.011 127.176 119.070 0.157 0.000 2.582 33 H HA 0.286 4.842 4.556 -0.000 0.000 0.345 33 H C -1.340 174.130 175.328 0.237 0.000 1.104 33 H CA 0.083 56.223 56.048 0.153 0.000 1.390 33 H CB 0.986 30.796 29.762 0.080 0.000 1.461 33 H HN 0.585 nan 8.280 nan 0.000 0.551 34 Y N 2.159 122.214 120.300 -0.408 0.000 2.689 34 Y HA 0.291 4.841 4.550 -0.000 0.000 0.333 34 Y C 0.132 175.884 175.900 -0.247 0.000 1.190 34 Y CA -0.865 57.143 58.100 -0.154 0.000 1.063 34 Y CB 1.312 39.740 38.460 -0.054 0.000 1.294 34 Y HN 0.661 nan 8.280 nan 0.000 0.466 35 H N -0.377 118.653 119.070 -0.066 0.000 2.074 35 H HA 0.274 4.830 4.556 -0.000 0.000 0.198 35 H C 0.029 175.379 175.328 0.038 0.000 0.938 35 H CA 0.425 56.404 56.048 -0.114 0.000 1.125 35 H CB 0.687 30.477 29.762 0.047 0.000 1.195 35 H HN 0.709 nan 8.280 nan 0.000 0.430 36 N N 0.497 119.198 118.700 0.000 0.000 2.454 36 N HA 0.031 4.770 4.740 -0.000 0.000 0.177 36 N C 0.197 175.775 175.510 0.112 0.000 1.049 36 N CA 0.311 53.340 53.050 -0.036 0.000 0.887 36 N CB 0.501 38.956 38.487 -0.054 0.000 1.095 36 N HN 0.034 nan 8.380 nan 0.000 0.446 37 S N 1.464 117.265 115.700 0.167 0.000 4.120 37 S HA 0.277 4.747 4.470 -0.000 0.000 0.215 37 S C 1.286 175.804 174.600 -0.137 0.000 1.347 37 S CA -0.279 57.949 58.200 0.047 0.000 0.889 37 S CB 0.217 63.444 63.200 0.044 0.000 1.585 37 S HN 0.316 nan 8.310 nan 0.000 0.447 38 A N 1.791 124.516 122.820 -0.157 0.000 1.930 38 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 38 A C 2.069 179.424 177.584 -0.381 0.000 1.175 38 A CA 1.088 52.846 52.037 -0.466 0.000 0.627 38 A CB -0.276 18.678 19.000 -0.078 0.000 0.815 38 A HN 0.632 nan 8.150 nan 0.000 0.443 39 E N -0.236 119.848 120.200 -0.194 0.000 2.047 39 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 39 E C 2.207 178.721 176.600 -0.143 0.000 0.987 39 E CA 0.936 57.253 56.400 -0.138 0.000 0.799 39 E CB -0.225 29.427 29.700 -0.080 0.000 0.752 39 E HN 0.530 nan 8.360 nan 0.000 0.449 40 A N 1.128 123.869 122.820 -0.132 0.000 1.902 40 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 40 A C 2.367 179.869 177.584 -0.137 0.000 1.181 40 A CA 1.783 53.757 52.037 -0.104 0.000 0.623 40 A CB -0.783 18.178 19.000 -0.065 0.000 0.818 40 A HN 0.397 nan 8.150 nan 0.000 0.443 41 A N -0.616 122.062 122.820 -0.236 0.000 1.883 41 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 41 A C 2.255 179.712 177.584 -0.213 0.000 1.186 41 A CA 1.942 53.819 52.037 -0.267 0.000 0.624 41 A CB -0.942 17.698 19.000 -0.599 0.000 0.822 41 A HN 0.395 nan 8.150 nan 0.000 0.444 42 V N 0.712 120.478 119.914 -0.247 0.000 2.379 42 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 42 V C 2.974 179.012 176.094 -0.094 0.000 1.044 42 V CA 2.292 64.502 62.300 -0.151 0.000 1.036 42 V CB -0.705 31.032 31.823 -0.144 0.000 0.664 42 V HN 0.821 nan 8.190 nan 0.000 0.453 43 S N 0.015 115.660 115.700 -0.092 0.000 2.447 43 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 43 S C 1.899 176.463 174.600 -0.059 0.000 1.006 43 S CA 1.504 59.666 58.200 -0.064 0.000 0.957 43 S CB -0.393 62.773 63.200 -0.057 0.000 0.773 43 S HN 0.420 nan 8.310 nan 0.000 0.507 44 L N 2.011 123.193 121.223 -0.068 0.000 2.023 44 L HA 0.297 4.637 4.340 -0.000 0.000 0.205 44 L C 2.706 179.532 176.870 -0.074 0.000 1.073 44 L CA 1.753 56.553 54.840 -0.065 0.000 0.745 44 L CB -1.248 40.776 42.059 -0.058 0.000 0.900 44 L HN 0.307 nan 8.230 nan 0.000 0.435 45 A N -0.801 121.984 122.820 -0.060 0.000 1.978 45 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 45 A C 2.028 179.590 177.584 -0.038 0.000 1.170 45 A CA 1.955 53.967 52.037 -0.042 0.000 0.636 45 A CB -1.017 17.979 19.000 -0.007 0.000 0.810 45 A HN 0.623 nan 8.150 nan 0.000 0.448 46 D N -0.666 119.711 120.400 -0.038 0.000 2.097 46 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 46 D C 1.959 178.241 176.300 -0.030 0.000 0.984 46 D CA 1.561 55.546 54.000 -0.026 0.000 0.826 46 D CB -0.191 40.592 40.800 -0.028 0.000 0.973 46 D HN 0.598 nan 8.370 nan 0.000 0.460 47 E N -0.500 119.673 120.200 -0.046 0.000 2.106 47 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 47 E C 2.221 178.780 176.600 -0.069 0.000 0.984 47 E CA 0.593 56.965 56.400 -0.046 0.000 0.806 47 E CB -0.012 29.658 29.700 -0.049 0.000 0.750 47 E HN 0.362 nan 8.360 nan 0.000 0.458 48 L N 0.729 121.868 121.223 -0.139 0.000 2.109 48 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 48 L C 2.186 178.996 176.870 -0.100 0.000 1.086 48 L CA 0.579 55.236 54.840 -0.304 0.000 0.760 48 L CB -0.481 41.202 42.059 -0.627 0.000 0.910 48 L HN 0.146 nan 8.230 nan 0.000 0.437 49 N N 0.588 119.274 118.700 -0.024 0.000 2.244 49 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 49 N C 1.732 177.274 175.510 0.053 0.000 1.016 49 N CA 0.959 54.041 53.050 0.053 0.000 0.866 49 N CB 0.006 38.521 38.487 0.048 0.000 0.980 49 N HN 0.320 nan 8.380 nan 0.000 0.430 50 K N 0.902 121.318 120.400 0.028 0.000 2.103 50 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 50 K C 1.625 178.249 176.600 0.041 0.000 1.048 50 K CA 1.334 57.638 56.287 0.027 0.000 0.930 50 K CB 0.075 32.583 32.500 0.012 0.000 0.716 50 K HN 0.489 nan 8.250 nan 0.000 0.444 51 E N -0.498 119.740 120.200 0.063 0.000 2.489 51 E HA 0.058 4.408 4.350 -0.000 0.000 0.204 51 E C 0.136 176.789 176.600 0.089 0.000 1.006 51 E CA -0.102 56.341 56.400 0.071 0.000 0.936 51 E CB 0.577 30.318 29.700 0.069 0.000 1.002 51 E HN -0.051 nan 8.360 nan 0.000 0.488 52 R N 1.160 121.736 120.500 0.126 0.000 2.518 52 R HA 0.285 4.625 4.340 -0.000 0.000 0.296 52 R C -1.246 175.120 176.300 0.111 0.000 1.080 52 R CA -0.420 55.742 56.100 0.102 0.000 0.922 52 R CB 2.192 32.540 30.300 0.080 0.000 1.184 52 R HN -0.056 nan 8.270 nan 0.000 0.445 53 S N 2.920 118.665 115.700 0.075 0.000 2.537 53 S HA 0.021 4.491 4.470 -0.000 0.000 0.286 53 S C 0.346 175.006 174.600 0.100 0.000 1.299 53 S CA 0.054 58.299 58.200 0.076 0.000 1.067 53 S CB 0.169 63.401 63.200 0.052 0.000 0.864 53 S HN 0.631 nan 8.310 nan 0.000 0.494 54 N N 1.515 120.287 118.700 0.118 0.000 2.696 54 N HA -0.140 4.600 4.740 -0.000 0.000 0.256 54 N C 0.647 176.320 175.510 0.273 0.000 1.031 54 N CA 1.200 54.350 53.050 0.167 0.000 0.730 54 N CB -1.349 37.215 38.487 0.129 0.000 0.894 54 N HN 0.873 nan 8.380 nan 0.000 0.544 55 T N -4.480 110.238 114.554 0.274 0.000 3.004 55 T HA 0.562 4.912 4.350 -0.000 0.000 0.266 55 T C 0.465 175.348 174.700 0.305 0.000 0.986 55 T CA 0.465 62.719 62.100 0.257 0.000 0.902 55 T CB 0.837 69.846 68.868 0.235 0.000 1.118 55 T HN 0.479 nan 8.240 nan 0.000 0.522 56 A N 1.433 124.453 122.820 0.333 0.000 2.414 56 A HA 0.849 5.169 4.320 -0.000 0.000 0.306 56 A C -0.672 177.078 177.584 0.277 0.000 1.054 56 A CA -0.785 51.426 52.037 0.291 0.000 0.724 56 A CB 1.905 20.956 19.000 0.085 0.000 1.267 56 A HN 0.937 nan 8.150 nan 0.000 0.418 57 V N -0.023 120.052 119.914 0.269 0.000 3.007 57 V HA 0.894 5.014 4.120 -0.000 0.000 0.311 57 V C -0.043 176.130 176.094 0.132 0.000 1.120 57 V CA -0.632 61.747 62.300 0.131 0.000 0.980 57 V CB 0.929 32.757 31.823 0.008 0.000 1.033 57 V HN 1.589 nan 8.190 nan 0.000 0.429 58 V N -0.416 119.563 119.914 0.108 0.000 2.966 58 V HA 0.912 5.032 4.120 -0.000 0.000 0.317 58 V C -0.077 176.118 176.094 0.168 0.000 1.070 58 V CA -0.485 61.912 62.300 0.162 0.000 1.008 58 V CB 1.367 33.282 31.823 0.154 0.000 1.070 58 V HN 1.594 nan 8.190 nan 0.000 0.457 59 C N 3.475 122.893 119.300 0.195 0.000 2.817 59 C HA 0.419 4.878 4.460 -0.000 0.000 0.385 59 C C -0.803 174.032 174.990 -0.257 0.000 1.050 59 C CA -0.291 58.751 59.018 0.039 0.000 1.245 59 C CB 0.974 28.758 27.740 0.073 0.000 1.706 59 C HN 1.116 nan 8.230 nan 0.000 0.488 60 Q N 3.342 122.875 119.800 -0.445 0.000 2.257 60 Q HA 0.763 5.103 4.340 -0.000 0.000 0.255 60 Q C -0.601 175.141 176.000 -0.430 0.000 0.920 60 Q CA 0.176 55.451 55.803 -0.880 0.000 0.927 60 Q CB 1.824 30.000 28.738 -0.936 0.000 1.229 60 Q HN 1.047 nan 8.270 nan 0.000 0.433 61 A N 3.666 126.246 122.820 -0.401 0.000 2.547 61 A HA 0.365 4.685 4.320 -0.000 0.000 0.297 61 A C -1.448 176.218 177.584 0.136 0.000 1.056 61 A CA -0.771 51.248 52.037 -0.030 0.000 0.688 61 A CB 1.468 20.541 19.000 0.121 0.000 1.282 61 A HN 0.681 nan 8.150 nan 0.000 0.400 62 D N 1.300 121.792 120.400 0.153 0.000 2.308 62 D HA 0.434 5.074 4.640 -0.000 0.000 0.251 62 D C 0.400 176.706 176.300 0.009 0.000 1.127 62 D CA -0.057 53.972 54.000 0.048 0.000 0.876 62 D CB 1.012 41.880 40.800 0.113 0.000 1.176 62 D HN 0.388 nan 8.370 nan 0.000 0.446 63 L N 2.476 123.662 121.223 -0.063 0.000 2.667 63 L HA 0.126 4.466 4.340 -0.000 0.000 0.232 63 L C 0.782 177.637 176.870 -0.025 0.000 1.138 63 L CA -0.086 54.739 54.840 -0.026 0.000 0.921 63 L CB 0.165 42.195 42.059 -0.048 0.000 1.180 63 L HN 0.274 nan 8.230 nan 0.000 0.487 64 T N 0.723 115.255 114.554 -0.037 0.000 2.946 64 T HA -0.051 4.299 4.350 -0.000 0.000 0.311 64 T C 0.412 175.121 174.700 0.016 0.000 1.063 64 T CA 0.010 62.108 62.100 -0.003 0.000 1.139 64 T CB 0.425 69.296 68.868 0.005 0.000 0.994 64 T HN 0.095 nan 8.240 nan 0.000 0.547 65 N N 1.861 120.575 118.700 0.023 0.000 2.483 65 N HA 0.261 5.001 4.740 -0.000 0.000 0.264 65 N C -0.463 175.064 175.510 0.027 0.000 1.197 65 N CA 0.196 53.262 53.050 0.027 0.000 0.927 65 N CB 0.274 38.776 38.487 0.025 0.000 1.065 65 N HN 0.779 nan 8.380 nan 0.000 0.461 66 S N 1.537 117.254 115.700 0.028 0.000 2.636 66 S HA 0.231 4.701 4.470 -0.000 0.000 0.266 66 S C 0.312 174.928 174.600 0.027 0.000 1.147 66 S CA -0.960 57.256 58.200 0.026 0.000 0.815 66 S CB 0.374 63.590 63.200 0.026 0.000 1.119 66 S HN 0.595 nan 8.310 nan 0.000 0.470 67 N N 0.462 119.176 118.700 0.023 0.000 2.550 67 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 67 N C 1.364 176.887 175.510 0.022 0.000 1.110 67 N CA 1.206 54.269 53.050 0.022 0.000 0.912 67 N CB -0.534 37.964 38.487 0.018 0.000 0.968 67 N HN 0.922 nan 8.380 nan 0.000 0.448 68 V N -3.418 116.509 119.914 0.023 0.000 3.578 68 V HA 0.217 4.337 4.120 -0.000 0.000 0.290 68 V C 1.981 178.090 176.094 0.024 0.000 1.376 68 V CA -0.242 62.070 62.300 0.021 0.000 1.083 68 V CB -0.552 31.283 31.823 0.020 0.000 0.911 68 V HN 0.043 nan 8.190 nan 0.000 0.433 69 L N 1.673 122.913 121.223 0.029 0.000 2.046 69 L HA 0.118 4.458 4.340 -0.000 0.000 0.208 69 L C -0.076 176.811 176.870 0.029 0.000 1.077 69 L CA 2.422 57.281 54.840 0.031 0.000 0.747 69 L CB -1.543 40.538 42.059 0.037 0.000 0.896 69 L HN 0.254 nan 8.230 nan 0.000 0.432 70 P HA -0.187 nan 4.420 nan 0.000 0.216 70 P C 1.550 178.854 177.300 0.007 0.000 1.153 70 P CA 2.155 65.266 63.100 0.017 0.000 0.858 70 P CB -0.209 31.505 31.700 0.023 0.000 0.789 71 A N -0.774 122.053 122.820 0.011 0.000 1.898 71 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 71 A C 2.358 179.950 177.584 0.014 0.000 1.181 71 A CA 2.081 54.123 52.037 0.008 0.000 0.620 71 A CB -1.528 17.477 19.000 0.008 0.000 0.819 71 A HN 0.115 nan 8.150 nan 0.000 0.442 72 S N -0.679 115.034 115.700 0.022 0.000 2.365 72 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 72 S C 1.926 176.550 174.600 0.039 0.000 1.039 72 S CA 1.602 59.822 58.200 0.032 0.000 1.033 72 S CB -0.753 62.470 63.200 0.039 0.000 0.887 72 S HN 0.718 nan 8.310 nan 0.000 0.447 73 C N 1.218 120.534 119.300 0.028 0.000 2.435 73 C HA 0.015 4.475 4.460 -0.000 0.000 0.279 73 C C 2.665 177.671 174.990 0.027 0.000 1.321 73 C CA 0.349 59.380 59.018 0.023 0.000 1.752 73 C CB -1.121 26.619 27.740 0.000 0.000 1.959 73 C HN 0.664 nan 8.230 nan 0.000 0.500 74 E N 0.971 121.180 120.200 0.015 0.000 2.150 74 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 74 E C 2.044 178.661 176.600 0.028 0.000 0.985 74 E CA 1.127 57.533 56.400 0.010 0.000 0.814 74 E CB -0.038 29.654 29.700 -0.013 0.000 0.752 74 E HN 0.620 nan 8.360 nan 0.000 0.466 75 E N 0.834 121.053 120.200 0.032 0.000 2.110 75 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 75 E C 1.858 178.499 176.600 0.069 0.000 0.988 75 E CA 1.330 57.754 56.400 0.040 0.000 0.804 75 E CB -0.227 29.491 29.700 0.030 0.000 0.745 75 E HN 0.375 nan 8.360 nan 0.000 0.458 76 I N 0.468 121.090 120.570 0.086 0.000 2.226 76 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 76 I C 1.938 178.140 176.117 0.142 0.000 1.100 76 I CA 0.618 61.990 61.300 0.120 0.000 1.374 76 I CB -0.346 37.737 38.000 0.138 0.000 1.057 76 I HN 0.201 nan 8.210 nan 0.000 0.413 77 I N 0.798 121.454 120.570 0.145 0.000 2.315 77 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 77 I C 2.167 178.442 176.117 0.264 0.000 1.117 77 I CA 1.604 63.033 61.300 0.214 0.000 1.404 77 I CB -1.540 36.575 38.000 0.191 0.000 1.071 77 I HN 0.299 nan 8.210 nan 0.000 0.419 78 N N 0.724 119.519 118.700 0.158 0.000 2.120 78 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 78 N C 1.995 177.592 175.510 0.146 0.000 1.024 78 N CA 1.437 54.566 53.050 0.132 0.000 0.852 78 N CB 0.050 38.566 38.487 0.047 0.000 1.003 78 N HN 0.088 nan 8.380 nan 0.000 0.424 79 S N -0.747 115.016 115.700 0.106 0.000 2.387 79 S HA -0.201 4.268 4.470 -0.000 0.000 0.230 79 S C 2.181 176.806 174.600 0.041 0.000 1.035 79 S CA 1.018 59.254 58.200 0.059 0.000 1.014 79 S CB -0.594 62.642 63.200 0.060 0.000 0.836 79 S HN 0.581 nan 8.310 nan 0.000 0.466 80 C N 0.415 119.791 119.300 0.127 0.000 2.466 80 C HA 0.023 4.483 4.460 -0.000 0.000 0.278 80 C C 2.203 177.224 174.990 0.052 0.000 1.288 80 C CA 0.337 59.435 59.018 0.133 0.000 1.722 80 C CB -1.602 26.241 27.740 0.171 0.000 2.017 80 C HN 0.596 nan 8.230 nan 0.000 0.488 81 F N 0.861 120.839 119.950 0.046 0.000 2.234 81 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 81 F C 2.580 178.367 175.800 -0.021 0.000 1.087 81 F CA 1.718 59.731 58.000 0.022 0.000 1.340 81 F CB -0.449 38.550 39.000 -0.003 0.000 1.031 81 F HN 0.199 nan 8.300 nan 0.000 0.500 82 R N 0.388 120.956 120.500 0.114 0.000 2.062 82 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 82 R C 2.344 178.578 176.300 -0.111 0.000 1.128 82 R CA 1.316 57.421 56.100 0.009 0.000 0.960 82 R CB -0.461 29.835 30.300 -0.007 0.000 0.855 82 R HN 0.186 nan 8.270 nan 0.000 0.432 83 A N -0.287 122.361 122.820 -0.286 0.000 1.898 83 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 83 A C 1.537 178.724 177.584 -0.662 0.000 1.181 83 A CA 1.171 52.809 52.037 -0.665 0.000 0.620 83 A CB -0.281 17.978 19.000 -1.235 0.000 0.819 83 A HN 0.459 nan 8.150 nan 0.000 0.442 84 F N -2.541 117.408 119.950 -0.001 0.000 2.784 84 F HA 0.399 4.926 4.527 -0.000 0.000 0.323 84 F C 1.701 177.467 175.800 -0.056 0.000 1.085 84 F CA 0.361 58.343 58.000 -0.031 0.000 1.196 84 F CB 0.679 39.651 39.000 -0.046 0.000 1.053 84 F HN 0.364 nan 8.300 nan 0.000 0.578 85 G N 2.008 110.853 108.800 0.074 0.000 2.159 85 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.256 85 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.256 85 G C 0.141 175.020 174.900 -0.035 0.000 0.977 85 G CA 0.284 45.429 45.100 0.077 0.000 0.652 85 G HN 0.532 nan 8.290 nan 0.000 0.531 86 R N -2.228 118.066 120.500 -0.342 0.000 2.690 86 R HA 0.634 4.974 4.340 -0.000 0.000 0.269 86 R C -1.577 174.216 176.300 -0.844 0.000 1.037 86 R CA -0.460 55.253 56.100 -0.644 0.000 0.877 86 R CB 0.808 30.976 30.300 -0.219 0.000 1.255 86 R HN 0.621 nan 8.270 nan 0.000 0.467 87 C N 2.061 120.819 119.300 -0.903 0.000 2.478 87 C HA 0.426 4.886 4.460 -0.000 0.000 0.334 87 C C 0.134 175.069 174.990 -0.092 0.000 1.106 87 C CA -0.365 58.420 59.018 -0.388 0.000 1.363 87 C CB 0.664 28.215 27.740 -0.315 0.000 1.941 87 C HN 0.952 nan 8.230 nan 0.000 0.436 88 D N 2.148 122.609 120.400 0.103 0.000 2.394 88 D HA 0.138 4.778 4.640 -0.000 0.000 0.226 88 D C 0.107 176.631 176.300 0.374 0.000 0.990 88 D CA 0.985 55.111 54.000 0.211 0.000 0.902 88 D CB 0.906 41.805 40.800 0.164 0.000 1.038 88 D HN 0.375 nan 8.370 nan 0.000 0.499 89 V N 1.802 121.892 119.914 0.293 0.000 2.709 89 V HA 0.330 4.450 4.120 -0.000 0.000 0.308 89 V C -0.999 175.092 176.094 -0.006 0.000 1.062 89 V CA -0.894 61.455 62.300 0.082 0.000 0.901 89 V CB 2.797 34.571 31.823 -0.082 0.000 1.003 89 V HN -0.014 nan 8.190 nan 0.000 0.425 90 L N 6.103 127.166 121.223 -0.267 0.000 2.356 90 L HA 0.780 5.120 4.340 -0.000 0.000 0.277 90 L C -0.884 175.851 176.870 -0.225 0.000 0.996 90 L CA -0.085 54.602 54.840 -0.257 0.000 0.822 90 L CB 1.939 43.717 42.059 -0.468 0.000 1.256 90 L HN 0.404 nan 8.230 nan 0.000 0.413 91 V N 5.376 125.204 119.914 -0.143 0.000 2.304 91 V HA 0.411 4.531 4.120 -0.000 0.000 0.278 91 V C -0.156 175.877 176.094 -0.101 0.000 1.018 91 V CA -0.680 61.546 62.300 -0.123 0.000 0.814 91 V CB 0.955 32.716 31.823 -0.103 0.000 1.021 91 V HN 0.742 nan 8.190 nan 0.000 0.440 92 N N 3.954 122.590 118.700 -0.107 0.000 2.402 92 N HA 0.097 4.837 4.740 -0.000 0.000 0.259 92 N C 0.632 176.101 175.510 -0.069 0.000 1.167 92 N CA 0.235 53.230 53.050 -0.091 0.000 0.949 92 N CB 1.058 39.494 38.487 -0.086 0.000 1.212 92 N HN 0.754 nan 8.380 nan 0.000 0.493 93 N N 1.418 120.082 118.700 -0.061 0.000 2.380 93 N HA 0.078 4.818 4.740 -0.000 0.000 0.227 93 N C -0.073 175.429 175.510 -0.013 0.000 1.139 93 N CA -0.221 52.808 53.050 -0.034 0.000 0.843 93 N CB 0.330 38.803 38.487 -0.023 0.000 1.327 93 N HN 0.434 nan 8.380 nan 0.000 0.470 94 A N 0.318 123.122 122.820 -0.025 0.000 2.540 94 A HA 0.437 4.757 4.320 -0.000 0.000 0.239 94 A C -0.016 177.584 177.584 0.028 0.000 1.061 94 A CA 0.464 52.505 52.037 0.007 0.000 0.758 94 A CB -0.038 18.935 19.000 -0.046 0.000 0.991 94 A HN 0.236 nan 8.150 nan 0.000 0.502 95 S N 0.688 116.434 115.700 0.077 0.000 2.584 95 S HA 0.557 5.027 4.470 -0.000 0.000 0.280 95 S C -0.503 174.210 174.600 0.189 0.000 1.162 95 S CA 0.062 58.337 58.200 0.126 0.000 0.951 95 S CB 0.794 64.080 63.200 0.143 0.000 1.108 95 S HN 1.940 nan 8.310 nan 0.000 0.464 96 A N 3.735 126.681 122.820 0.210 0.000 2.363 96 A HA 0.741 5.061 4.320 -0.000 0.000 0.270 96 A C -0.763 177.023 177.584 0.337 0.000 1.121 96 A CA -0.191 52.011 52.037 0.275 0.000 0.800 96 A CB -0.059 19.090 19.000 0.250 0.000 1.052 96 A HN 1.090 nan 8.150 nan 0.000 0.493 97 F N 4.431 124.476 119.950 0.158 0.000 2.949 97 F HA 0.556 5.083 4.527 -0.000 0.000 0.376 97 F C -1.206 174.701 175.800 0.178 0.000 1.205 97 F CA -0.549 57.465 58.000 0.023 0.000 1.155 97 F CB 0.848 39.804 39.000 -0.075 0.000 1.495 97 F HN 0.677 nan 8.300 nan 0.000 0.551 98 Y N 3.068 123.172 120.300 -0.327 0.000 2.609 98 Y HA 0.788 5.338 4.550 -0.000 0.000 0.336 98 Y C -3.198 172.179 175.900 -0.871 0.000 1.129 98 Y CA -3.394 54.441 58.100 -0.442 0.000 1.040 98 Y CB 0.581 38.917 38.460 -0.207 0.000 1.310 98 Y HN 0.158 nan 8.280 nan 0.000 0.460 99 P HA 0.163 nan 4.420 nan 0.000 0.267 99 P C -0.346 176.670 177.300 -0.475 0.000 1.205 99 P CA -0.011 62.385 63.100 -1.174 0.000 0.765 99 P CB 0.752 32.000 31.700 -0.754 0.000 0.828 100 T N 0.483 114.788 114.554 -0.415 0.000 3.241 100 T HA 0.451 4.801 4.350 -0.000 0.000 0.387 100 T C -2.730 171.895 174.700 -0.125 0.000 1.451 100 T CA -2.535 59.457 62.100 -0.180 0.000 1.363 100 T CB -0.078 68.708 68.868 -0.137 0.000 1.074 100 T HN 0.044 nan 8.240 nan 0.000 0.598 101 P HA 0.258 nan 4.420 nan 0.000 0.269 101 P C 0.817 178.099 177.300 -0.031 0.000 1.209 101 P CA -0.546 62.520 63.100 -0.056 0.000 0.776 101 P CB 0.834 32.507 31.700 -0.045 0.000 0.876 102 L N 1.422 122.636 121.223 -0.015 0.000 2.179 102 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 102 L C 0.987 177.853 176.870 -0.007 0.000 1.096 102 L CA 0.990 55.825 54.840 -0.009 0.000 0.779 102 L CB -0.193 41.865 42.059 -0.002 0.000 0.922 102 L HN 0.183 nan 8.230 nan 0.000 0.443 114 K N 2.459 122.823 120.400 -0.060 0.000 2.326 114 K HA 0.454 4.774 4.320 -0.000 0.000 0.275 114 K C 0.726 177.323 176.600 -0.006 0.000 1.018 114 K CA 0.353 56.617 56.287 -0.037 0.000 0.962 114 K CB 0.927 33.392 32.500 -0.060 0.000 0.953 114 K HN 0.362 nan 8.250 nan 0.000 0.475 115 T N -1.571 112.986 114.554 0.005 0.000 2.788 115 T HA 0.016 4.366 4.350 -0.000 0.000 0.287 115 T C 1.242 175.958 174.700 0.027 0.000 1.007 115 T CA -0.908 61.199 62.100 0.012 0.000 1.005 115 T CB 1.160 70.034 68.868 0.010 0.000 1.012 115 T HN 0.283 nan 8.240 nan 0.000 0.530 116 V N 1.402 121.328 119.914 0.021 0.000 2.427 116 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 116 V C 2.769 178.879 176.094 0.028 0.000 1.051 116 V CA 2.227 64.542 62.300 0.024 0.000 1.048 116 V CB -0.939 30.891 31.823 0.012 0.000 0.666 116 V HN 1.004 nan 8.190 nan 0.000 0.456 117 E N -1.022 119.192 120.200 0.023 0.000 2.204 117 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 117 E C 1.919 178.539 176.600 0.034 0.000 0.989 117 E CA 1.663 58.077 56.400 0.023 0.000 0.824 117 E CB -0.790 28.920 29.700 0.016 0.000 0.756 117 E HN 0.595 nan 8.360 nan 0.000 0.477 118 T N 1.646 116.225 114.554 0.042 0.000 2.770 118 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 118 T C 1.971 176.732 174.700 0.101 0.000 1.039 118 T CA 1.406 63.541 62.100 0.059 0.000 1.142 118 T CB -0.190 68.706 68.868 0.046 0.000 0.868 118 T HN 0.203 nan 8.240 nan 0.000 0.435 119 Q N 0.448 120.322 119.800 0.123 0.000 2.045 119 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 119 Q C 2.547 178.591 176.000 0.074 0.000 0.991 119 Q CA 1.495 57.400 55.803 0.171 0.000 0.851 119 Q CB -0.634 28.187 28.738 0.139 0.000 0.911 119 Q HN 0.301 nan 8.270 nan 0.000 0.418 120 V N 0.913 120.852 119.914 0.042 0.000 2.233 120 V HA -0.349 3.771 4.120 -0.000 0.000 0.247 120 V C 2.283 178.392 176.094 0.025 0.000 1.050 120 V CA 2.005 64.316 62.300 0.018 0.000 1.010 120 V CB -1.170 30.660 31.823 0.012 0.000 0.637 120 V HN 0.491 nan 8.190 nan 0.000 0.444 121 A N -0.726 122.116 122.820 0.037 0.000 1.892 121 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 121 A C 2.188 179.801 177.584 0.047 0.000 1.188 121 A CA 2.304 54.363 52.037 0.037 0.000 0.631 121 A CB -0.576 18.448 19.000 0.039 0.000 0.822 121 A HN 0.652 nan 8.150 nan 0.000 0.447 122 E N -0.651 119.597 120.200 0.080 0.000 2.072 122 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 122 E C 2.015 178.662 176.600 0.077 0.000 0.985 122 E CA 1.146 57.610 56.400 0.107 0.000 0.801 122 E CB -0.183 29.651 29.700 0.224 0.000 0.750 122 E HN 0.637 nan 8.360 nan 0.000 0.452 123 L N 0.511 121.753 121.223 0.032 0.000 2.068 123 L HA -0.107 4.233 4.340 -0.000 0.000 0.204 123 L C 2.252 179.125 176.870 0.005 0.000 1.076 123 L CA 0.421 55.257 54.840 -0.007 0.000 0.753 123 L CB -0.209 41.791 42.059 -0.097 0.000 0.910 123 L HN 0.167 nan 8.230 nan 0.000 0.439 124 I N 0.153 120.721 120.570 -0.002 0.000 2.353 124 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 124 I C 2.625 178.744 176.117 0.003 0.000 1.119 124 I CA 1.446 62.740 61.300 -0.008 0.000 1.417 124 I CB -2.002 35.991 38.000 -0.012 0.000 1.078 124 I HN 0.231 nan 8.210 nan 0.000 0.421 125 G N 1.595 110.404 108.800 0.014 0.000 2.480 125 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 125 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 125 G C 1.740 176.649 174.900 0.014 0.000 1.200 125 G CA 2.009 47.120 45.100 0.019 0.000 0.782 125 G HN 0.469 nan 8.290 nan 0.000 0.554 126 T N -1.161 113.402 114.554 0.015 0.000 2.821 126 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 126 T C 2.034 176.738 174.700 0.006 0.000 1.046 126 T CA 1.374 63.480 62.100 0.009 0.000 1.139 126 T CB -0.195 68.693 68.868 0.032 0.000 0.871 126 T HN 0.194 nan 8.240 nan 0.000 0.454 127 N N 0.975 119.681 118.700 0.009 0.000 2.424 127 N HA 0.338 5.078 4.740 -0.000 0.000 0.178 127 N C 1.527 177.022 175.510 -0.025 0.000 1.060 127 N CA 0.984 54.026 53.050 -0.014 0.000 0.901 127 N CB 0.432 38.893 38.487 -0.043 0.000 0.979 127 N HN 0.648 nan 8.380 nan 0.000 0.451 128 A N -0.072 122.745 122.820 -0.007 0.000 1.786 128 A HA 0.296 4.616 4.320 -0.000 0.000 0.208 128 A C 1.833 179.449 177.584 0.053 0.000 1.787 128 A CA -0.204 51.837 52.037 0.005 0.000 1.125 128 A CB -0.204 18.785 19.000 -0.019 0.000 1.082 128 A HN -0.010 nan 8.150 nan 0.000 0.534 129 I N 1.007 121.606 120.570 0.049 0.000 2.142 129 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 129 I C 2.960 179.168 176.117 0.153 0.000 1.078 129 I CA 1.392 62.756 61.300 0.107 0.000 1.343 129 I CB -0.401 37.638 38.000 0.065 0.000 1.046 129 I HN 0.372 nan 8.210 nan 0.000 0.405 130 A N 1.378 124.241 122.820 0.072 0.000 1.865 130 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 130 A C 0.132 177.732 177.584 0.026 0.000 1.191 130 A CA 1.966 54.025 52.037 0.037 0.000 0.623 130 A CB -2.091 16.904 19.000 -0.009 0.000 0.826 130 A HN 0.259 nan 8.150 nan 0.000 0.444 131 P HA -0.208 nan 4.420 nan 0.000 0.217 131 P C 1.415 178.743 177.300 0.047 0.000 1.148 131 P CA 1.447 64.551 63.100 0.008 0.000 0.834 131 P CB -0.167 31.537 31.700 0.008 0.000 0.783 132 F N 0.030 119.964 119.950 -0.027 0.000 2.113 132 F HA -0.113 4.414 4.527 0.000 0.000 0.297 132 F C 1.895 177.694 175.800 -0.002 0.000 1.103 132 F CA 1.427 59.418 58.000 -0.015 0.000 1.248 132 F CB -0.985 38.008 39.000 -0.011 0.000 0.999 132 F HN -0.260 nan 8.300 nan 0.000 0.475 133 L N -0.103 120.979 121.223 -0.236 0.000 2.093 133 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 133 L C 2.474 179.226 176.870 -0.197 0.000 1.085 133 L CA 0.945 55.601 54.840 -0.307 0.000 0.755 133 L CB -0.801 41.217 42.059 -0.067 0.000 0.904 133 L HN 0.212 nan 8.230 nan 0.000 0.435 134 L N -0.734 120.428 121.223 -0.102 0.000 2.131 134 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 134 L C 2.572 179.428 176.870 -0.023 0.000 1.092 134 L CA 1.318 56.133 54.840 -0.043 0.000 0.759 134 L CB -0.602 41.434 42.059 -0.039 0.000 0.903 134 L HN 0.253 nan 8.230 nan 0.000 0.435 135 T N -0.935 113.563 114.554 -0.095 0.000 2.770 135 T HA -0.172 4.178 4.350 -0.000 0.000 0.263 135 T C 1.946 176.617 174.700 -0.048 0.000 1.039 135 T CA 1.063 63.124 62.100 -0.064 0.000 1.142 135 T CB -0.094 68.720 68.868 -0.090 0.000 0.868 135 T HN 0.186 nan 8.240 nan 0.000 0.435 136 M N 1.153 120.613 119.600 -0.233 0.000 2.082 136 M HA -0.165 4.314 4.480 -0.000 0.000 0.258 136 M C 2.623 178.858 176.300 -0.109 0.000 1.071 136 M CA 1.663 56.822 55.300 -0.234 0.000 1.103 136 M CB -0.497 31.862 32.600 -0.401 0.000 1.307 136 M HN 0.222 nan 8.290 nan 0.000 0.409 137 S N 0.266 115.918 115.700 -0.078 0.000 2.359 137 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 137 S C 1.564 176.181 174.600 0.028 0.000 1.035 137 S CA 1.514 59.694 58.200 -0.033 0.000 1.018 137 S CB -0.669 62.528 63.200 -0.007 0.000 0.876 137 S HN 0.474 nan 8.310 nan 0.000 0.448 138 F N 2.541 122.467 119.950 -0.039 0.000 2.091 138 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 138 F C 2.345 178.143 175.800 -0.004 0.000 1.103 138 F CA 1.386 59.398 58.000 0.020 0.000 1.228 138 F CB -0.606 38.399 39.000 0.009 0.000 0.984 138 F HN 0.187 nan 8.300 nan 0.000 0.477 139 A N -0.634 122.262 122.820 0.125 0.000 1.969 139 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 139 A C 2.128 179.600 177.584 -0.187 0.000 1.169 139 A CA 1.593 53.611 52.037 -0.032 0.000 0.635 139 A CB -0.789 18.209 19.000 -0.004 0.000 0.810 139 A HN 0.599 nan 8.150 nan 0.000 0.445 140 Q N -1.122 118.583 119.800 -0.159 0.000 2.245 140 Q HA -0.019 4.321 4.340 -0.000 0.000 0.201 140 Q C 1.905 177.778 176.000 -0.212 0.000 0.955 140 Q CA 0.533 56.227 55.803 -0.182 0.000 0.870 140 Q CB 0.120 28.773 28.738 -0.143 0.000 0.945 140 Q HN 0.354 nan 8.270 nan 0.000 0.461 141 R N 0.126 120.480 120.500 -0.243 0.000 2.276 141 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 141 R C 0.545 176.681 176.300 -0.274 0.000 1.017 141 R CA 0.453 56.334 56.100 -0.365 0.000 1.010 141 R CB -0.003 29.986 30.300 -0.517 0.000 0.900 141 R HN 0.321 nan 8.270 nan 0.000 0.469 153 N N 1.540 120.267 118.700 0.044 0.000 2.687 153 N HA 0.401 5.141 4.740 -0.000 0.000 0.275 153 N C -1.736 173.831 175.510 0.095 0.000 1.789 153 N CA -0.056 53.028 53.050 0.057 0.000 0.806 153 N CB -0.119 38.395 38.487 0.045 0.000 1.256 153 N HN 0.482 nan 8.380 nan 0.000 0.500 154 L N 1.162 122.454 121.223 0.115 0.000 2.290 154 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 154 L C 0.245 177.213 176.870 0.164 0.000 1.078 154 L CA -0.400 54.559 54.840 0.198 0.000 0.815 154 L CB 1.159 43.354 42.059 0.227 0.000 1.162 154 L HN 0.393 nan 8.230 nan 0.000 0.435 155 S N 3.296 119.077 115.700 0.136 0.000 2.535 155 S HA 0.684 5.154 4.470 -0.000 0.000 0.272 155 S C -1.016 173.482 174.600 -0.170 0.000 1.149 155 S CA -0.896 57.298 58.200 -0.010 0.000 0.888 155 S CB 1.281 64.464 63.200 -0.029 0.000 1.110 155 S HN 0.399 nan 8.310 nan 0.000 0.463 156 I N 1.928 122.357 120.570 -0.234 0.000 2.525 156 I HA 0.701 4.871 4.170 -0.000 0.000 0.301 156 I C -0.896 175.107 176.117 -0.188 0.000 0.992 156 I CA -1.213 59.895 61.300 -0.319 0.000 1.162 156 I CB 2.096 39.863 38.000 -0.388 0.000 1.332 156 I HN 0.519 nan 8.210 nan 0.000 0.458 157 V N 4.761 124.570 119.914 -0.175 0.000 2.525 157 V HA 0.384 4.504 4.120 -0.000 0.000 0.299 157 V C -0.683 175.347 176.094 -0.107 0.000 1.034 157 V CA -0.794 61.434 62.300 -0.121 0.000 0.863 157 V CB 1.819 33.576 31.823 -0.109 0.000 0.999 157 V HN 0.645 nan 8.190 nan 0.000 0.423 158 N N 4.354 123.004 118.700 -0.084 0.000 2.400 158 N HA 0.456 5.196 4.740 -0.000 0.000 0.288 158 N C -0.932 174.542 175.510 -0.059 0.000 1.024 158 N CA -0.579 52.428 53.050 -0.071 0.000 0.894 158 N CB 2.433 40.883 38.487 -0.062 0.000 1.173 158 N HN 0.419 nan 8.380 nan 0.000 0.487 159 L N 2.513 123.703 121.223 -0.055 0.000 2.295 159 L HA 0.270 4.610 4.340 -0.000 0.000 0.288 159 L C 0.507 177.347 176.870 -0.050 0.000 1.079 159 L CA -0.067 54.745 54.840 -0.048 0.000 0.830 159 L CB -0.202 41.832 42.059 -0.042 0.000 1.200 159 L HN 0.556 nan 8.230 nan 0.000 0.438 160 C N 2.427 121.694 119.300 -0.055 0.000 2.269 160 C HA 0.512 4.972 4.460 -0.000 0.000 0.358 160 C C 0.382 175.333 174.990 -0.065 0.000 2.879 160 C CA -0.537 58.439 59.018 -0.071 0.000 1.858 160 C CB 1.608 29.301 27.740 -0.077 0.000 2.419 160 C HN 0.703 nan 8.230 nan 0.000 0.366 161 D N -1.096 119.255 120.400 -0.082 0.000 2.863 161 D HA 0.486 5.126 4.640 -0.000 0.000 0.245 161 D C 0.265 176.528 176.300 -0.061 0.000 1.211 161 D CA -0.231 53.734 54.000 -0.058 0.000 0.888 161 D CB 1.839 42.615 40.800 -0.041 0.000 1.483 161 D HN 0.532 nan 8.370 nan 0.000 0.533 162 A N 3.974 126.770 122.820 -0.040 0.000 2.015 162 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 162 A C 1.519 179.095 177.584 -0.013 0.000 1.163 162 A CA 0.961 52.983 52.037 -0.027 0.000 0.646 162 A CB -0.151 18.839 19.000 -0.017 0.000 0.806 162 A HN 0.603 nan 8.150 nan 0.000 0.448 163 M N 0.737 120.337 119.600 0.000 0.000 2.549 163 M HA 0.081 4.561 4.480 -0.000 0.000 0.273 163 M C 1.488 177.812 176.300 0.039 0.000 1.213 163 M CA 0.228 55.549 55.300 0.035 0.000 0.976 163 M CB -0.237 32.400 32.600 0.061 0.000 1.457 163 M HN 0.342 nan 8.290 nan 0.000 0.485 164 V N -1.680 118.215 119.914 -0.032 0.000 2.688 164 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 164 V C 1.103 177.249 176.094 0.087 0.000 1.084 164 V CA 1.790 64.028 62.300 -0.103 0.000 1.103 164 V CB -0.685 30.863 31.823 -0.458 0.000 0.688 164 V HN 0.307 nan 8.190 nan 0.000 0.480 165 D N -0.416 120.038 120.400 0.090 0.000 2.407 165 D HA 0.150 4.790 4.640 -0.000 0.000 0.208 165 D C 0.637 177.005 176.300 0.112 0.000 1.083 165 D CA 0.298 54.383 54.000 0.142 0.000 0.844 165 D CB 0.382 41.247 40.800 0.108 0.000 0.967 165 D HN 0.630 nan 8.370 nan 0.000 0.506 166 Q N 1.242 121.103 119.800 0.102 0.000 2.907 166 Q HA 0.306 4.646 4.340 -0.000 0.000 0.262 166 Q C -2.421 173.653 176.000 0.124 0.000 0.997 166 Q CA -1.377 54.489 55.803 0.104 0.000 0.797 166 Q CB 2.017 30.811 28.738 0.093 0.000 1.228 166 Q HN 0.040 nan 8.270 nan 0.000 0.466 170 A N 2.993 125.925 122.820 0.187 0.000 2.887 170 A HA -0.190 4.130 4.320 -0.000 0.000 0.257 170 A C -0.374 177.194 177.584 -0.027 0.000 1.372 170 A CA 1.667 53.745 52.037 0.069 0.000 0.879 170 A CB -2.569 16.433 19.000 0.004 0.000 1.082 170 A HN 0.999 nan 8.150 nan 0.000 0.703 171 F N 0.849 120.791 119.950 -0.014 0.000 2.963 171 F HA 0.241 4.768 4.527 -0.000 0.000 0.321 171 F C 1.827 177.659 175.800 0.054 0.000 1.234 171 F CA 0.567 58.543 58.000 -0.041 0.000 1.296 171 F CB 0.242 39.195 39.000 -0.078 0.000 0.981 171 F HN 0.396 nan 8.300 nan 0.000 0.507 172 S N -0.517 115.259 115.700 0.128 0.000 2.348 172 S HA -0.211 4.259 4.470 -0.000 0.000 0.221 172 S C 2.030 176.677 174.600 0.079 0.000 1.033 172 S CA 1.075 59.335 58.200 0.101 0.000 1.010 172 S CB -0.606 62.622 63.200 0.046 0.000 0.891 172 S HN 0.479 nan 8.310 nan 0.000 0.442 173 L N -0.027 121.213 121.223 0.027 0.000 2.042 173 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 173 L C 2.677 179.566 176.870 0.032 0.000 1.076 173 L CA 1.951 56.792 54.840 0.002 0.000 0.749 173 L CB -0.641 41.389 42.059 -0.048 0.000 0.893 173 L HN 0.410 nan 8.230 nan 0.000 0.432 174 Y N 0.897 121.167 120.300 -0.051 0.000 2.128 174 Y HA -0.339 4.210 4.550 -0.000 0.000 0.284 174 Y C 2.414 178.364 175.900 0.082 0.000 1.154 174 Y CA 2.196 60.306 58.100 0.016 0.000 1.149 174 Y CB -0.349 38.160 38.460 0.082 0.000 0.976 174 Y HN 0.221 nan 8.280 nan 0.000 0.505 175 N N -0.105 118.640 118.700 0.075 0.000 2.120 175 N HA -0.209 4.530 4.740 -0.000 0.000 0.188 175 N C 1.769 177.306 175.510 0.046 0.000 1.024 175 N CA 2.168 55.239 53.050 0.033 0.000 0.852 175 N CB -0.294 38.319 38.487 0.211 0.000 1.003 175 N HN 0.471 nan 8.380 nan 0.000 0.424 176 M N -0.811 118.808 119.600 0.031 0.000 2.149 176 M HA -0.075 4.405 4.480 -0.000 0.000 0.261 176 M C 2.174 178.470 176.300 -0.007 0.000 1.064 176 M CA 1.734 57.042 55.300 0.014 0.000 1.102 176 M CB -0.604 31.988 32.600 -0.014 0.000 1.369 176 M HN 0.309 nan 8.290 nan 0.000 0.408 177 G N 0.349 109.105 108.800 -0.074 0.000 2.404 177 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 177 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 177 G C 1.678 176.497 174.900 -0.135 0.000 1.174 177 G CA 0.517 45.559 45.100 -0.097 0.000 0.780 177 G HN 0.227 nan 8.290 nan 0.000 0.537 178 K N 0.218 120.462 120.400 -0.261 0.000 2.147 178 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 178 K C 2.048 178.540 176.600 -0.181 0.000 1.049 178 K CA 0.734 56.860 56.287 -0.269 0.000 0.936 178 K CB -0.471 31.770 32.500 -0.431 0.000 0.722 178 K HN 0.406 nan 8.250 nan 0.000 0.446 179 H N 0.110 119.105 119.070 -0.125 0.000 2.389 179 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 179 H C 1.853 177.142 175.328 -0.064 0.000 1.081 179 H CA 1.365 57.367 56.048 -0.076 0.000 1.345 179 H CB 0.265 29.992 29.762 -0.059 0.000 1.393 179 H HN 0.184 nan 8.280 nan 0.000 0.520 180 A N 0.866 123.712 122.820 0.044 0.000 1.968 180 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 180 A C 2.434 180.008 177.584 -0.017 0.000 1.169 180 A CA 0.781 52.818 52.037 0.001 0.000 0.638 180 A CB -0.578 18.408 19.000 -0.023 0.000 0.812 180 A HN 0.275 nan 8.150 nan 0.000 0.446 181 L N 0.092 121.292 121.223 -0.038 0.000 2.083 181 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 181 L C 2.372 179.219 176.870 -0.038 0.000 1.083 181 L CA 1.809 56.625 54.840 -0.041 0.000 0.752 181 L CB -0.513 41.507 42.059 -0.066 0.000 0.899 181 L HN 0.172 nan 8.230 nan 0.000 0.433 182 V N -0.191 119.692 119.914 -0.051 0.000 2.343 182 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 182 V C 2.579 178.665 176.094 -0.014 0.000 1.051 182 V CA 1.797 64.072 62.300 -0.042 0.000 1.036 182 V CB -1.641 30.143 31.823 -0.064 0.000 0.654 182 V HN 0.615 nan 8.190 nan 0.000 0.451 183 G N -0.265 108.535 108.800 -0.001 0.000 2.422 183 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 183 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 183 G C 1.562 176.467 174.900 0.007 0.000 1.140 183 G CA 0.990 46.093 45.100 0.005 0.000 0.775 183 G HN 0.452 nan 8.290 nan 0.000 0.545 184 L N 0.996 122.226 121.223 0.011 0.000 2.027 184 L HA 0.037 4.377 4.340 -0.000 0.000 0.206 184 L C 2.797 179.687 176.870 0.032 0.000 1.074 184 L CA 2.587 57.452 54.840 0.042 0.000 0.745 184 L CB -1.109 40.988 42.059 0.064 0.000 0.898 184 L HN 0.143 nan 8.230 nan 0.000 0.433 185 T N -0.306 114.252 114.554 0.006 0.000 2.699 185 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 185 T C 1.822 176.521 174.700 -0.002 0.000 1.036 185 T CA 2.104 64.199 62.100 -0.008 0.000 1.147 185 T CB -0.231 68.624 68.868 -0.023 0.000 0.862 185 T HN 0.530 nan 8.240 nan 0.000 0.446 186 Q N 0.289 120.090 119.800 0.002 0.000 2.083 186 Q HA 0.012 4.352 4.340 -0.000 0.000 0.198 186 Q C 2.817 178.824 176.000 0.012 0.000 0.969 186 Q CA 1.145 56.950 55.803 0.003 0.000 0.838 186 Q CB -0.156 28.584 28.738 0.003 0.000 0.900 186 Q HN 0.362 nan 8.270 nan 0.000 0.436 187 S N 0.967 116.681 115.700 0.023 0.000 2.343 187 S HA -0.187 4.283 4.470 -0.000 0.000 0.219 187 S C 2.107 176.737 174.600 0.051 0.000 1.033 187 S CA 1.206 59.428 58.200 0.037 0.000 1.014 187 S CB -0.377 62.850 63.200 0.046 0.000 0.915 187 S HN 0.508 nan 8.310 nan 0.000 0.435 188 A N 1.557 124.413 122.820 0.060 0.000 1.908 188 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 188 A C 2.357 179.971 177.584 0.050 0.000 1.181 188 A CA 1.882 53.959 52.037 0.067 0.000 0.627 188 A CB -1.214 17.820 19.000 0.057 0.000 0.818 188 A HN 0.535 nan 8.150 nan 0.000 0.445 189 A N -0.357 122.477 122.820 0.023 0.000 1.892 189 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 189 A C 2.251 179.840 177.584 0.008 0.000 1.188 189 A CA 1.717 53.758 52.037 0.006 0.000 0.631 189 A CB -0.677 18.316 19.000 -0.013 0.000 0.822 189 A HN 0.554 nan 8.150 nan 0.000 0.447 190 L N -1.148 120.082 121.223 0.012 0.000 2.017 190 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 190 L C 2.697 179.579 176.870 0.021 0.000 1.073 190 L CA 2.191 57.036 54.840 0.007 0.000 0.745 190 L CB -0.292 41.774 42.059 0.011 0.000 0.894 190 L HN 0.635 nan 8.230 nan 0.000 0.432 191 E N -0.273 119.959 120.200 0.054 0.000 2.107 191 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 191 E C 2.003 178.691 176.600 0.148 0.000 0.982 191 E CA 0.686 57.140 56.400 0.090 0.000 0.809 191 E CB 0.101 29.871 29.700 0.117 0.000 0.756 191 E HN 0.512 nan 8.360 nan 0.000 0.459 192 L N 0.030 121.351 121.223 0.163 0.000 2.592 192 L HA 0.225 4.565 4.340 -0.000 0.000 0.227 192 L C 2.145 179.124 176.870 0.182 0.000 1.127 192 L CA 0.126 55.133 54.840 0.277 0.000 0.884 192 L CB 0.082 42.268 42.059 0.212 0.000 1.065 192 L HN 0.122 nan 8.230 nan 0.000 0.457 193 A N 1.314 124.167 122.820 0.055 0.000 1.898 193 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 193 A C -0.044 177.503 177.584 -0.062 0.000 1.181 193 A CA 1.181 53.212 52.037 -0.010 0.000 0.620 193 A CB -1.451 17.520 19.000 -0.047 0.000 0.819 193 A HN 0.281 nan 8.150 nan 0.000 0.442 194 P HA -0.092 nan 4.420 nan 0.000 0.225 194 P C 0.326 177.430 177.300 -0.326 0.000 1.148 194 P CA 0.912 63.834 63.100 -0.296 0.000 0.779 194 P CB -0.167 31.257 31.700 -0.461 0.000 0.780 195 Y N -1.899 118.409 120.300 0.014 0.000 2.462 195 Y HA 0.354 4.904 4.550 -0.000 0.000 0.261 195 Y C 1.769 177.684 175.900 0.025 0.000 1.146 195 Y CA 0.266 58.377 58.100 0.019 0.000 1.283 195 Y CB -0.171 38.304 38.460 0.026 0.000 1.090 195 Y HN -0.041 nan 8.280 nan 0.000 0.526 196 G N 1.201 110.078 108.800 0.128 0.000 2.130 196 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 196 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 196 G C -0.244 174.720 174.900 0.107 0.000 0.999 196 G CA -0.196 44.957 45.100 0.088 0.000 0.686 196 G HN 0.296 nan 8.290 nan 0.000 0.515 197 I N 0.886 121.539 120.570 0.138 0.000 2.330 197 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 197 I C 0.683 176.845 176.117 0.075 0.000 1.001 197 I CA -0.769 60.620 61.300 0.149 0.000 1.193 197 I CB 1.151 39.291 38.000 0.232 0.000 1.345 197 I HN -0.011 nan 8.210 nan 0.000 0.461 198 R N 5.373 125.894 120.500 0.035 0.000 2.265 198 R HA 0.627 4.967 4.340 -0.000 0.000 0.319 198 R C -1.053 175.223 176.300 -0.039 0.000 1.006 198 R CA -0.724 55.367 56.100 -0.016 0.000 0.880 198 R CB 1.969 32.246 30.300 -0.039 0.000 1.077 198 R HN 0.350 nan 8.270 nan 0.000 0.454 199 V N 4.005 123.893 119.914 -0.042 0.000 2.409 199 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 199 V C -0.171 175.890 176.094 -0.055 0.000 1.020 199 V CA -0.788 61.477 62.300 -0.057 0.000 0.848 199 V CB 1.392 33.191 31.823 -0.039 0.000 0.990 199 V HN 0.795 nan 8.190 nan 0.000 0.430 200 N N 2.123 120.785 118.700 -0.064 0.000 2.831 200 N HA 0.752 5.492 4.740 -0.000 0.000 0.276 200 N C -0.400 175.080 175.510 -0.050 0.000 1.416 200 N CA -0.376 52.643 53.050 -0.051 0.000 0.799 200 N CB 2.790 41.243 38.487 -0.057 0.000 1.554 200 N HN 0.801 nan 8.380 nan 0.000 0.541 201 G N -0.589 108.190 108.800 -0.035 0.000 2.619 201 G HA2 0.605 4.565 3.960 -0.000 0.000 0.296 201 G HA3 0.605 4.565 3.960 -0.000 0.000 0.296 201 G C -1.551 173.337 174.900 -0.021 0.000 1.334 201 G CA -0.312 44.766 45.100 -0.036 0.000 0.934 201 G HN 0.247 nan 8.290 nan 0.000 0.476 202 V N 0.444 120.342 119.914 -0.026 0.000 2.483 202 V HA 0.688 4.808 4.120 -0.000 0.000 0.297 202 V C 0.021 176.098 176.094 -0.028 0.000 1.027 202 V CA -0.679 61.612 62.300 -0.015 0.000 0.855 202 V CB 1.535 33.353 31.823 -0.010 0.000 0.995 202 V HN 1.207 nan 8.190 nan 0.000 0.424 203 A N 7.380 130.185 122.820 -0.026 0.000 2.508 203 A HA 0.824 5.144 4.320 -0.000 0.000 0.336 203 A C -2.775 174.788 177.584 -0.036 0.000 1.360 203 A CA -1.636 50.379 52.037 -0.036 0.000 0.841 203 A CB 0.544 19.520 19.000 -0.039 0.000 1.136 203 A HN 0.574 nan 8.150 nan 0.000 0.489 204 P HA 0.235 nan 4.420 nan 0.000 0.271 204 P C 1.021 178.285 177.300 -0.060 0.000 1.218 204 P CA 0.288 63.355 63.100 -0.054 0.000 0.780 204 P CB 1.319 32.975 31.700 -0.074 0.000 0.901 205 G N 1.130 109.897 108.800 -0.054 0.000 2.682 205 G HA2 0.132 4.092 3.960 -0.000 0.000 0.221 205 G HA3 0.132 4.092 3.960 -0.000 0.000 0.221 205 G C -0.469 174.369 174.900 -0.103 0.000 1.386 205 G CA 0.236 45.306 45.100 -0.049 0.000 0.909 205 G HN 0.450 nan 8.290 nan 0.000 0.558 206 V N 1.260 121.121 119.914 -0.089 0.000 2.407 206 V HA 0.571 4.691 4.120 -0.000 0.000 0.291 206 V C -0.373 175.655 176.094 -0.109 0.000 1.018 206 V CA -0.409 61.803 62.300 -0.148 0.000 0.842 206 V CB 1.383 33.136 31.823 -0.116 0.000 0.996 206 V HN 0.456 nan 8.190 nan 0.000 0.426 207 S N 4.225 119.841 115.700 -0.141 0.000 2.816 207 S HA 0.609 5.079 4.470 -0.000 0.000 0.253 207 S C -0.099 174.434 174.600 -0.111 0.000 1.055 207 S CA -0.835 57.303 58.200 -0.104 0.000 1.032 207 S CB 0.486 63.628 63.200 -0.096 0.000 1.270 207 S HN 0.538 nan 8.310 nan 0.000 0.587 208 L N 2.973 124.141 121.223 -0.092 0.000 2.737 208 L HA -0.030 4.310 4.340 -0.000 0.000 0.279 208 L C -0.439 176.359 176.870 -0.119 0.000 1.200 208 L CA -0.227 54.563 54.840 -0.082 0.000 0.952 208 L CB -0.510 41.511 42.059 -0.063 0.000 1.240 208 L HN 0.337 nan 8.230 nan 0.000 0.486 209 L N 6.486 127.645 121.223 -0.105 0.000 2.452 209 L HA 0.258 4.598 4.340 -0.000 0.000 0.267 209 L C -1.504 175.311 176.870 -0.092 0.000 1.188 209 L CA -1.502 53.259 54.840 -0.131 0.000 0.821 209 L CB -0.118 41.885 42.059 -0.093 0.000 1.102 209 L HN 0.405 nan 8.230 nan 0.000 0.470 210 P HA -0.025 nan 4.420 nan 0.000 0.262 210 P C 1.180 178.482 177.300 0.005 0.000 1.182 210 P CA -0.097 62.988 63.100 -0.023 0.000 0.761 210 P CB 0.374 32.098 31.700 0.040 0.000 0.795 211 V N 1.396 121.318 119.914 0.013 0.000 2.453 211 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 211 V C 2.025 178.135 176.094 0.027 0.000 1.068 211 V CA 2.100 64.410 62.300 0.017 0.000 1.070 211 V CB -2.097 29.738 31.823 0.020 0.000 0.664 211 V HN 0.552 nan 8.190 nan 0.000 0.461 212 A N -0.997 121.847 122.820 0.040 0.000 2.238 212 A HA 0.332 4.652 4.320 -0.000 0.000 0.208 212 A C 1.347 178.961 177.584 0.050 0.000 1.177 212 A CA 0.235 52.299 52.037 0.046 0.000 0.804 212 A CB -0.394 18.640 19.000 0.055 0.000 0.823 212 A HN 0.575 nan 8.150 nan 0.000 0.482 213 M N 1.278 120.906 119.600 0.048 0.000 2.188 213 M HA 0.329 4.809 4.480 -0.000 0.000 0.354 213 M C 0.739 177.070 176.300 0.052 0.000 1.342 213 M CA -0.164 55.170 55.300 0.057 0.000 1.117 213 M CB 0.621 33.248 32.600 0.045 0.000 1.670 213 M HN 0.328 nan 8.290 nan 0.000 0.466 214 G N 2.757 111.593 108.800 0.060 0.000 2.527 214 G HA2 0.046 4.006 3.960 -0.000 0.000 0.248 214 G HA3 0.046 4.006 3.960 -0.000 0.000 0.248 214 G C 0.564 175.497 174.900 0.055 0.000 1.231 214 G CA -0.433 44.698 45.100 0.051 0.000 0.838 214 G HN 0.829 nan 8.290 nan 0.000 0.570 215 E N 0.317 120.543 120.200 0.043 0.000 2.209 215 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 215 E C 2.422 179.051 176.600 0.049 0.000 0.993 215 E CA 1.527 57.952 56.400 0.042 0.000 0.819 215 E CB 0.114 29.831 29.700 0.030 0.000 0.745 215 E HN 0.900 nan 8.360 nan 0.000 0.477 216 E N 0.348 120.577 120.200 0.048 0.000 2.107 216 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 216 E C 1.834 178.473 176.600 0.065 0.000 0.982 216 E CA 1.181 57.608 56.400 0.046 0.000 0.809 216 E CB -0.127 29.594 29.700 0.036 0.000 0.756 216 E HN -0.057 nan 8.360 nan 0.000 0.459 217 E N 0.642 120.898 120.200 0.093 0.000 2.385 217 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 217 E C 1.621 178.365 176.600 0.239 0.000 1.013 217 E CA 0.549 57.040 56.400 0.151 0.000 0.866 217 E CB 0.119 29.919 29.700 0.166 0.000 0.832 217 E HN 0.286 nan 8.360 nan 0.000 0.500 218 K N 0.097 120.595 120.400 0.162 0.000 2.062 218 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 218 K C 1.371 178.067 176.600 0.160 0.000 1.051 218 K CA 1.576 57.956 56.287 0.154 0.000 0.941 218 K CB -0.015 32.532 32.500 0.079 0.000 0.719 218 K HN 0.004 nan 8.250 nan 0.000 0.440 219 D N 0.341 120.805 120.400 0.107 0.000 2.234 219 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 219 D C 1.788 178.127 176.300 0.065 0.000 0.962 219 D CA 0.860 54.905 54.000 0.075 0.000 0.855 219 D CB 0.232 41.058 40.800 0.044 0.000 0.951 219 D HN 0.116 nan 8.370 nan 0.000 0.500 220 K N -0.797 119.635 120.400 0.053 0.000 2.063 220 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 220 K C 1.690 178.241 176.600 -0.083 0.000 1.048 220 K CA 1.230 57.491 56.287 -0.043 0.000 0.928 220 K CB -0.208 32.232 32.500 -0.100 0.000 0.713 220 K HN 0.251 nan 8.250 nan 0.000 0.442 221 W N 0.851 122.145 121.300 -0.010 0.000 2.436 221 W HA 0.011 4.671 4.660 -0.000 0.000 0.284 221 W C 2.258 178.764 176.519 -0.021 0.000 1.225 221 W CA 0.709 58.044 57.345 -0.017 0.000 1.271 221 W CB 0.051 29.499 29.460 -0.020 0.000 1.114 221 W HN 0.045 nan 8.180 nan 0.000 0.559 222 R N 0.222 120.838 120.500 0.193 0.000 2.081 222 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 222 R C 2.009 178.343 176.300 0.056 0.000 1.131 222 R CA 1.291 57.454 56.100 0.104 0.000 0.960 222 R CB -0.457 29.886 30.300 0.072 0.000 0.856 222 R HN 0.139 nan 8.270 nan 0.000 0.436 223 R N 0.652 121.169 120.500 0.028 0.000 2.328 223 R HA -0.077 4.263 4.340 -0.000 0.000 0.207 223 R C 1.438 177.726 176.300 -0.020 0.000 1.056 223 R CA 0.883 56.980 56.100 -0.004 0.000 1.016 223 R CB 0.046 30.332 30.300 -0.023 0.000 0.872 223 R HN 0.232 nan 8.270 nan 0.000 0.471 224 K N 0.095 120.489 120.400 -0.009 0.000 2.352 224 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 224 K C 0.152 176.753 176.600 0.002 0.000 1.038 224 K CA 0.135 56.407 56.287 -0.026 0.000 1.023 224 K CB 0.812 33.283 32.500 -0.048 0.000 0.840 224 K HN -0.101 nan 8.250 nan 0.000 0.519 225 V N 3.673 123.603 119.914 0.027 0.000 2.405 225 V HA 0.044 4.164 4.120 -0.000 0.000 0.264 225 V C -1.710 174.386 176.094 0.004 0.000 1.048 225 V CA -1.229 61.086 62.300 0.025 0.000 0.966 225 V CB 0.872 32.717 31.823 0.036 0.000 1.015 225 V HN 0.009 nan 8.190 nan 0.000 0.477 226 P HA -0.144 nan 4.420 nan 0.000 0.214 226 P C 0.655 177.951 177.300 -0.007 0.000 1.163 226 P CA 0.756 63.849 63.100 -0.012 0.000 0.889 226 P CB 0.149 31.841 31.700 -0.014 0.000 0.790 227 L N -0.376 120.844 121.223 -0.004 0.000 2.401 227 L HA 0.399 4.739 4.340 -0.000 0.000 0.283 227 L C 1.199 178.068 176.870 -0.003 0.000 1.151 227 L CA 0.656 55.493 54.840 -0.005 0.000 0.942 227 L CB -1.230 40.825 42.059 -0.007 0.000 1.283 227 L HN 0.355 nan 8.230 nan 0.000 0.442 228 G N 3.182 111.980 108.800 -0.003 0.000 2.217 228 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.246 228 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.246 228 G C 0.738 175.639 174.900 0.002 0.000 0.990 228 G CA 0.085 45.185 45.100 -0.001 0.000 0.627 228 G HN 0.599 nan 8.290 nan 0.000 0.522 229 R N -0.783 119.720 120.500 0.005 0.000 3.531 229 R HA -0.175 4.165 4.340 -0.000 0.000 0.280 229 R C 0.762 177.073 176.300 0.018 0.000 1.130 229 R CA 2.013 58.120 56.100 0.011 0.000 0.757 229 R CB -1.638 28.665 30.300 0.005 0.000 1.218 229 R HN 1.203 nan 8.270 nan 0.000 0.454 230 R N -0.882 119.630 120.500 0.019 0.000 2.817 230 R HA 0.459 4.799 4.340 -0.000 0.000 0.268 230 R C -0.575 175.736 176.300 0.018 0.000 1.027 230 R CA -1.180 54.931 56.100 0.020 0.000 0.928 230 R CB 1.092 31.398 30.300 0.010 0.000 1.228 230 R HN 0.080 nan 8.270 nan 0.000 0.469 231 E N 1.288 121.495 120.200 0.012 0.000 2.345 231 E HA 0.394 4.744 4.350 -0.000 0.000 0.259 231 E C -0.602 175.989 176.600 -0.015 0.000 1.117 231 E CA -0.592 55.804 56.400 -0.006 0.000 0.913 231 E CB 1.091 30.777 29.700 -0.023 0.000 1.057 231 E HN 0.636 nan 8.360 nan 0.000 0.432 232 A N 1.664 124.468 122.820 -0.027 0.000 2.440 232 A HA 0.270 4.590 4.320 -0.000 0.000 0.251 232 A C 0.560 178.126 177.584 -0.029 0.000 1.089 232 A CA 0.053 52.073 52.037 -0.027 0.000 0.779 232 A CB 0.002 18.983 19.000 -0.033 0.000 1.022 232 A HN 0.721 nan 8.150 nan 0.000 0.492 233 S N 1.748 117.435 115.700 -0.022 0.000 2.589 233 S HA 0.376 4.846 4.470 -0.000 0.000 0.265 233 S C 1.252 175.838 174.600 -0.024 0.000 1.342 233 S CA -0.035 58.152 58.200 -0.020 0.000 1.005 233 S CB 0.959 64.150 63.200 -0.014 0.000 0.909 233 S HN 1.630 nan 8.310 nan 0.000 0.555 234 A N 1.256 124.062 122.820 -0.023 0.000 1.969 234 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 234 A C 1.970 179.545 177.584 -0.016 0.000 1.169 234 A CA 1.481 53.504 52.037 -0.023 0.000 0.635 234 A CB -0.983 18.005 19.000 -0.020 0.000 0.810 234 A HN 0.902 nan 8.150 nan 0.000 0.445 235 E N -0.140 120.054 120.200 -0.011 0.000 2.150 235 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 235 E C 2.145 178.742 176.600 -0.005 0.000 0.985 235 E CA 1.270 57.667 56.400 -0.005 0.000 0.814 235 E CB -0.244 29.455 29.700 -0.002 0.000 0.752 235 E HN 0.739 nan 8.360 nan 0.000 0.466 236 Q N -0.095 119.699 119.800 -0.010 0.000 2.050 236 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 236 Q C 1.947 177.941 176.000 -0.010 0.000 0.980 236 Q CA 1.147 56.944 55.803 -0.011 0.000 0.840 236 Q CB -0.055 28.674 28.738 -0.015 0.000 0.898 236 Q HN 0.271 nan 8.270 nan 0.000 0.424 237 I N 0.495 121.056 120.570 -0.015 0.000 2.226 237 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 237 I C 2.292 178.405 176.117 -0.007 0.000 1.100 237 I CA 1.356 62.646 61.300 -0.015 0.000 1.374 237 I CB -1.658 36.326 38.000 -0.027 0.000 1.057 237 I HN 0.143 nan 8.210 nan 0.000 0.413 238 A N 0.523 123.338 122.820 -0.007 0.000 1.972 238 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 238 A C 1.998 179.589 177.584 0.011 0.000 1.169 238 A CA 1.715 53.750 52.037 -0.004 0.000 0.635 238 A CB -0.573 18.425 19.000 -0.004 0.000 0.810 238 A HN 0.373 nan 8.150 nan 0.000 0.446 239 D N 0.027 120.438 120.400 0.018 0.000 2.178 239 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 239 D C 2.206 178.551 176.300 0.075 0.000 0.980 239 D CA 1.346 55.367 54.000 0.037 0.000 0.842 239 D CB -0.206 40.605 40.800 0.018 0.000 0.948 239 D HN 0.452 nan 8.370 nan 0.000 0.472 240 A N 0.651 123.510 122.820 0.066 0.000 1.930 240 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 240 A C 2.538 180.199 177.584 0.129 0.000 1.175 240 A CA 0.985 53.094 52.037 0.120 0.000 0.627 240 A CB -0.598 18.445 19.000 0.072 0.000 0.815 240 A HN 0.133 nan 8.150 nan 0.000 0.443 241 V N 0.815 120.758 119.914 0.049 0.000 2.295 241 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 241 V C 2.435 178.526 176.094 -0.005 0.000 1.049 241 V CA 1.773 64.072 62.300 -0.002 0.000 1.024 241 V CB -0.814 30.986 31.823 -0.038 0.000 0.648 241 V HN 0.503 nan 8.190 nan 0.000 0.447 242 I N -0.114 120.473 120.570 0.028 0.000 2.163 242 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 242 I C 2.425 178.598 176.117 0.092 0.000 1.085 242 I CA 1.999 63.326 61.300 0.045 0.000 1.347 242 I CB -1.261 36.780 38.000 0.068 0.000 1.044 242 I HN 0.404 nan 8.210 nan 0.000 0.408 243 F N 1.959 121.909 119.950 0.000 0.000 2.095 243 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 243 F C 2.359 178.165 175.800 0.010 0.000 1.104 243 F CA 1.674 59.679 58.000 0.008 0.000 1.232 243 F CB -0.638 38.365 39.000 0.004 0.000 0.987 243 F HN -0.072 nan 8.300 nan 0.000 0.475 244 L N 0.163 121.215 121.223 -0.284 0.000 2.201 244 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 244 L C 2.320 179.043 176.870 -0.245 0.000 1.105 244 L CA 1.170 55.785 54.840 -0.375 0.000 0.775 244 L CB -0.631 41.334 42.059 -0.157 0.000 0.913 244 L HN 0.308 nan 8.230 nan 0.000 0.440 245 V N -4.137 115.692 119.914 -0.141 0.000 3.608 245 V HA 0.103 4.223 4.120 -0.000 0.000 0.269 245 V C 1.356 177.445 176.094 -0.009 0.000 1.245 245 V CA 0.161 62.420 62.300 -0.067 0.000 1.138 245 V CB -0.486 31.294 31.823 -0.071 0.000 0.841 245 V HN 0.371 nan 8.190 nan 0.000 0.451 246 S N 0.768 116.437 115.700 -0.051 0.000 2.634 246 S HA 0.532 5.002 4.470 -0.000 0.000 0.261 246 S C 1.368 175.947 174.600 -0.036 0.000 1.271 246 S CA 0.213 58.411 58.200 -0.004 0.000 0.985 246 S CB 0.969 64.188 63.200 0.032 0.000 0.968 246 S HN 0.602 nan 8.310 nan 0.000 0.568 247 G N -0.085 108.717 108.800 0.002 0.000 2.776 247 G HA2 0.034 3.994 3.960 -0.000 0.000 0.209 247 G HA3 0.034 3.994 3.960 -0.000 0.000 0.209 247 G C 0.973 175.878 174.900 0.008 0.000 1.145 247 G CA 0.172 45.275 45.100 0.004 0.000 0.791 247 G HN 0.667 nan 8.290 nan 0.000 0.530 248 S N 0.094 115.800 115.700 0.010 0.000 2.562 248 S HA 0.282 4.752 4.470 -0.000 0.000 0.221 248 S C 1.796 176.377 174.600 -0.032 0.000 0.975 248 S CA 0.494 58.733 58.200 0.065 0.000 0.918 248 S CB 0.336 63.669 63.200 0.222 0.000 0.772 248 S HN 0.496 nan 8.310 nan 0.000 0.531 249 A N 0.425 123.129 122.820 -0.194 0.000 2.594 249 A HA 0.297 4.617 4.320 -0.000 0.000 0.287 249 A C 1.446 178.974 177.584 -0.094 0.000 1.227 249 A CA -0.357 51.518 52.037 -0.271 0.000 0.952 249 A CB 0.081 18.725 19.000 -0.593 0.000 1.161 249 A HN 0.151 nan 8.150 nan 0.000 0.524 250 Q N -1.252 118.541 119.800 -0.011 0.000 2.297 250 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 250 Q C 0.639 176.694 176.000 0.092 0.000 0.981 250 Q CA 1.445 57.270 55.803 0.036 0.000 0.876 250 Q CB -0.194 28.580 28.738 0.059 0.000 0.921 250 Q HN 0.869 nan 8.270 nan 0.000 0.446 251 Y N -0.514 119.769 120.300 -0.029 0.000 2.481 251 Y HA 0.278 4.828 4.550 -0.000 0.000 0.247 251 Y C 0.187 176.078 175.900 -0.016 0.000 1.151 251 Y CA -0.332 57.760 58.100 -0.013 0.000 1.238 251 Y CB 0.755 39.215 38.460 0.001 0.000 1.179 251 Y HN -0.127 nan 8.280 nan 0.000 0.524 252 I N 1.056 121.630 120.570 0.007 0.000 2.307 252 I HA 0.269 4.438 4.170 -0.000 0.000 0.289 252 I C 0.045 176.114 176.117 -0.080 0.000 1.021 252 I CA -0.171 61.111 61.300 -0.029 0.000 1.224 252 I CB 1.256 39.240 38.000 -0.025 0.000 1.376 252 I HN -0.063 nan 8.210 nan 0.000 0.470 253 T N 3.472 117.971 114.554 -0.092 0.000 2.916 253 T HA 0.559 4.909 4.350 -0.000 0.000 0.305 253 T C 0.581 175.248 174.700 -0.055 0.000 1.119 253 T CA 0.322 62.376 62.100 -0.077 0.000 1.008 253 T CB 1.564 70.378 68.868 -0.090 0.000 1.129 253 T HN 0.927 nan 8.240 nan 0.000 0.480 254 G N 2.270 111.046 108.800 -0.040 0.000 2.168 254 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.263 254 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.263 254 G C 0.323 175.214 174.900 -0.016 0.000 0.977 254 G CA 0.528 45.613 45.100 -0.025 0.000 0.659 254 G HN 0.940 nan 8.290 nan 0.000 0.533 255 S N -0.543 115.149 115.700 -0.013 0.000 2.610 255 S HA 0.741 5.210 4.470 -0.000 0.000 0.273 255 S C 0.174 174.776 174.600 0.002 0.000 1.274 255 S CA -0.271 57.932 58.200 0.005 0.000 1.023 255 S CB 0.948 64.162 63.200 0.024 0.000 0.962 255 S HN 0.389 nan 8.310 nan 0.000 0.523 256 I N 3.286 123.861 120.570 0.008 0.000 2.468 256 I HA 0.382 4.552 4.170 -0.000 0.000 0.284 256 I C -0.848 175.278 176.117 0.014 0.000 1.038 256 I CA -0.180 61.121 61.300 0.001 0.000 1.083 256 I CB 1.381 39.371 38.000 -0.017 0.000 1.223 256 I HN 0.462 nan 8.210 nan 0.000 0.443 257 I N 6.438 127.023 120.570 0.025 0.000 2.312 257 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 257 I C 0.215 176.340 176.117 0.012 0.000 1.031 257 I CA -0.659 60.662 61.300 0.035 0.000 1.293 257 I CB 0.641 38.686 38.000 0.075 0.000 1.403 257 I HN 0.442 nan 8.210 nan 0.000 0.484 258 K N 4.927 125.330 120.400 0.004 0.000 2.350 258 K HA 0.327 4.647 4.320 -0.000 0.000 0.279 258 K C -0.497 176.099 176.600 -0.007 0.000 1.027 258 K CA -0.127 56.157 56.287 -0.005 0.000 0.969 258 K CB 1.174 33.671 32.500 -0.005 0.000 0.954 258 K HN 0.381 nan 8.250 nan 0.000 0.474 259 V N 4.052 123.958 119.914 -0.013 0.000 2.405 259 V HA 0.056 4.176 4.120 -0.000 0.000 0.253 259 V C -0.368 175.714 176.094 -0.019 0.000 0.963 259 V CA -0.512 61.778 62.300 -0.016 0.000 1.003 259 V CB 0.375 32.188 31.823 -0.016 0.000 1.251 259 V HN 0.918 nan 8.190 nan 0.000 0.520 260 D N 0.988 121.380 120.400 -0.014 0.000 2.520 260 D HA 0.147 4.787 4.640 -0.000 0.000 0.223 260 D C 1.349 177.648 176.300 -0.002 0.000 1.186 260 D CA 0.417 54.411 54.000 -0.010 0.000 0.821 260 D CB 0.880 41.677 40.800 -0.005 0.000 1.072 260 D HN 0.608 nan 8.370 nan 0.000 0.518 261 G N 0.759 109.556 108.800 -0.005 0.000 2.283 261 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.280 261 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.280 261 G C 1.253 176.153 174.900 0.000 0.000 1.029 261 G CA 0.692 45.790 45.100 -0.003 0.000 0.840 261 G HN 1.379 nan 8.290 nan 0.000 0.505 262 G N -1.759 107.041 108.800 0.000 0.000 2.162 262 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 262 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 262 G C 1.213 176.117 174.900 0.006 0.000 0.976 262 G CA 1.059 46.160 45.100 0.001 0.000 0.655 262 G HN 1.635 nan 8.290 nan 0.000 0.533 263 L N 2.014 123.247 121.223 0.016 0.000 2.079 263 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 263 L C 2.841 179.732 176.870 0.036 0.000 1.081 263 L CA 3.269 58.128 54.840 0.033 0.000 0.752 263 L CB -0.536 41.559 42.059 0.061 0.000 0.896 263 L HN 0.818 nan 8.230 nan 0.000 0.433 264 S N -1.735 113.983 115.700 0.031 0.000 2.515 264 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 264 S C 1.722 176.340 174.600 0.030 0.000 0.987 264 S CA 0.780 59.001 58.200 0.035 0.000 0.936 264 S CB -0.674 62.542 63.200 0.026 0.000 0.766 264 S HN 0.532 nan 8.310 nan 0.000 0.528 265 L N 1.293 122.527 121.223 0.018 0.000 2.558 265 L HA 0.267 4.607 4.340 -0.000 0.000 0.225 265 L C 0.052 176.925 176.870 0.004 0.000 1.128 265 L CA -0.172 54.678 54.840 0.017 0.000 0.868 265 L CB -0.185 41.881 42.059 0.011 0.000 1.006 265 L HN 0.154 nan 8.230 nan 0.000 0.454 266 V N 0.874 120.776 119.914 -0.021 0.000 2.455 266 V HA 0.041 4.161 4.120 -0.000 0.000 0.273 266 V C 0.296 176.347 176.094 -0.072 0.000 1.045 266 V CA -0.783 61.456 62.300 -0.101 0.000 0.976 266 V CB -0.027 31.729 31.823 -0.111 0.000 0.993 266 V HN 0.369 nan 8.190 nan 0.000 0.475 267 H N 3.570 122.644 119.070 0.006 0.000 2.660 267 H HA 0.667 5.223 4.556 0.000 0.000 0.374 267 H C 0.571 175.897 175.328 -0.003 0.000 1.291 267 H CA -0.016 56.035 56.048 0.005 0.000 1.437 267 H CB 0.204 29.968 29.762 0.003 0.000 1.509 267 H HN 0.776 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.958 122.820 0.230 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.118 52.037 0.136 0.000 0.836 268 A CB 0.000 19.055 19.000 0.091 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486