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 3rla_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDNSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.655 176.600 0.091 0.000 0.988 6 K CA 0.000 56.320 56.287 0.055 0.000 0.838 6 K CB 0.000 32.577 32.500 0.128 0.000 1.064 7 P HA 0.532 nan 4.420 nan 0.000 0.297 7 P C -0.802 176.550 177.300 0.087 0.000 1.307 7 P CA -0.526 62.624 63.100 0.083 0.000 0.773 7 P CB 0.771 32.494 31.700 0.038 0.000 1.265 8 I N -1.017 119.555 120.570 0.002 0.000 2.647 8 I HA 0.434 4.604 4.170 -0.000 0.000 0.295 8 I C -0.117 175.960 176.117 -0.066 0.000 1.078 8 I CA -0.736 60.504 61.300 -0.099 0.000 1.048 8 I CB 2.461 40.241 38.000 -0.367 0.000 1.239 8 I HN 0.326 nan 8.210 nan 0.000 0.421 9 E N 4.883 125.055 120.200 -0.046 0.000 2.244 9 E HA 0.513 4.862 4.350 -0.000 0.000 0.260 9 E C -1.548 175.039 176.600 -0.022 0.000 0.884 9 E CA -0.682 55.709 56.400 -0.015 0.000 0.777 9 E CB 1.554 31.263 29.700 0.014 0.000 1.197 9 E HN 0.414 nan 8.360 nan 0.000 0.416 10 I N 5.429 125.994 120.570 -0.009 0.000 2.416 10 I HA 0.251 4.420 4.170 -0.000 0.000 0.288 10 I C -0.268 175.862 176.117 0.022 0.000 1.051 10 I CA 0.088 61.389 61.300 0.000 0.000 1.375 10 I CB 0.886 38.887 38.000 0.000 0.000 1.407 10 I HN 0.511 nan 8.210 nan 0.000 0.516 11 I N 5.564 126.136 120.570 0.002 0.000 2.436 11 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 11 I C 0.542 176.681 176.117 0.038 0.000 1.010 11 I CA -0.619 60.675 61.300 -0.010 0.000 1.098 11 I CB 1.723 39.672 38.000 -0.086 0.000 1.266 11 I HN 0.639 nan 8.210 nan 0.000 0.434 12 G N 4.086 112.924 108.800 0.062 0.000 2.372 12 G HA2 0.602 4.562 3.960 -0.000 0.000 0.283 12 G HA3 0.602 4.562 3.960 -0.000 0.000 0.283 12 G C -0.329 174.652 174.900 0.135 0.000 1.177 12 G CA -0.397 44.754 45.100 0.086 0.000 0.842 12 G HN 0.767 nan 8.290 nan 0.000 0.503 13 A N 4.100 127.041 122.820 0.201 0.000 3.159 13 A HA 0.606 4.926 4.320 -0.000 0.000 0.330 13 A C -2.036 175.795 177.584 0.412 0.000 1.032 13 A CA -1.210 51.046 52.037 0.366 0.000 0.841 13 A CB 1.116 20.279 19.000 0.273 0.000 1.093 13 A HN 0.467 nan 8.150 nan 0.000 0.478 14 P HA 0.086 nan 4.420 nan 0.000 0.237 14 P C -0.758 176.800 177.300 0.431 0.000 1.701 14 P CA 0.390 63.703 63.100 0.356 0.000 0.955 14 P CB -0.644 31.215 31.700 0.266 0.000 1.937 15 F N 1.640 121.640 119.950 0.084 0.000 2.492 15 F HA 0.436 4.963 4.527 -0.000 0.000 0.327 15 F C 0.839 176.594 175.800 -0.076 0.000 1.079 15 F CA -0.575 57.339 58.000 -0.144 0.000 0.967 15 F CB 2.105 40.779 39.000 -0.543 0.000 1.169 15 F HN -0.008 nan 8.300 nan 0.000 0.472 16 S N 2.245 117.477 115.700 -0.781 0.000 2.998 16 S HA 0.184 4.653 4.470 -0.000 0.000 0.256 16 S C 0.603 174.810 174.600 -0.655 0.000 0.970 16 S CA -0.510 57.371 58.200 -0.531 0.000 1.238 16 S CB -0.045 62.996 63.200 -0.264 0.000 1.170 16 S HN 0.533 nan 8.310 nan 0.000 0.663 17 K N 1.822 121.486 120.400 -1.227 0.000 2.555 17 K HA 0.194 4.514 4.320 -0.000 0.000 0.193 17 K C 1.616 178.052 176.600 -0.274 0.000 1.032 17 K CA 0.830 56.717 56.287 -0.666 0.000 1.004 17 K CB -0.658 31.489 32.500 -0.589 0.000 0.804 17 K HN 0.574 nan 8.250 nan 0.000 0.496 18 G N 1.549 110.216 108.800 -0.222 0.000 2.848 18 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.208 18 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.208 18 G C 0.325 175.175 174.900 -0.083 0.000 1.152 18 G CA 0.106 45.213 45.100 0.011 0.000 0.789 18 G HN 0.430 nan 8.290 nan 0.000 0.531 19 Q N -1.890 117.779 119.800 -0.218 0.000 2.702 19 Q HA 0.275 4.614 4.340 -0.000 0.000 0.289 19 Q C -2.708 173.174 176.000 -0.196 0.000 0.923 19 Q CA -1.427 54.193 55.803 -0.305 0.000 0.787 19 Q CB 1.334 29.642 28.738 -0.718 0.000 1.476 19 Q HN -0.026 nan 8.270 nan 0.000 0.402 20 P HA -0.116 nan 4.420 nan 0.000 0.217 20 P C -0.330 176.912 177.300 -0.098 0.000 1.151 20 P CA 0.946 63.989 63.100 -0.094 0.000 0.828 20 P CB 0.185 31.850 31.700 -0.058 0.000 0.788 21 R N 1.221 121.654 120.500 -0.111 0.000 2.402 21 R HA 0.355 4.695 4.340 -0.000 0.000 0.331 21 R C 1.197 177.440 176.300 -0.095 0.000 1.040 21 R CA -0.146 55.902 56.100 -0.087 0.000 0.980 21 R CB -0.147 30.107 30.300 -0.076 0.000 0.967 21 R HN 0.132 nan 8.270 nan 0.000 0.440 22 G N 0.584 109.339 108.800 -0.075 0.000 2.651 22 G HA2 0.397 4.357 3.960 -0.000 0.000 0.260 22 G HA3 0.397 4.357 3.960 -0.000 0.000 0.260 22 G C 0.869 175.738 174.900 -0.051 0.000 1.216 22 G CA 0.084 45.140 45.100 -0.073 0.000 0.913 22 G HN 0.654 nan 8.290 nan 0.000 0.535 23 G N -2.278 106.499 108.800 -0.038 0.000 2.436 23 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.204 23 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.204 23 G C 1.481 176.375 174.900 -0.010 0.000 1.026 23 G CA 0.876 45.965 45.100 -0.018 0.000 0.658 23 G HN 1.716 nan 8.290 nan 0.000 0.499 24 V N 0.987 120.888 119.914 -0.023 0.000 2.594 24 V HA -0.006 4.113 4.120 -0.000 0.000 0.253 24 V C 2.523 178.628 176.094 0.018 0.000 1.069 24 V CA 2.523 64.820 62.300 -0.005 0.000 1.082 24 V CB -0.572 31.239 31.823 -0.019 0.000 0.680 24 V HN 0.700 nan 8.190 nan 0.000 0.469 25 E N 1.928 122.134 120.200 0.011 0.000 2.401 25 E HA -0.237 4.112 4.350 -0.000 0.000 0.199 25 E C 1.620 178.260 176.600 0.066 0.000 1.023 25 E CA 1.224 57.658 56.400 0.058 0.000 0.859 25 E CB -0.383 29.351 29.700 0.056 0.000 0.780 25 E HN 0.694 nan 8.360 nan 0.000 0.523 26 K N 0.542 120.966 120.400 0.041 0.000 2.404 26 K HA 0.139 4.458 4.320 -0.000 0.000 0.194 26 K C 1.837 178.460 176.600 0.038 0.000 1.023 26 K CA 0.352 56.661 56.287 0.037 0.000 1.094 26 K CB 0.349 32.864 32.500 0.024 0.000 0.841 26 K HN 0.229 nan 8.250 nan 0.000 0.523 27 G N 3.126 111.953 108.800 0.045 0.000 2.453 27 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 27 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 27 G C -0.734 174.191 174.900 0.042 0.000 1.201 27 G CA 0.519 45.644 45.100 0.042 0.000 0.784 27 G HN 0.204 nan 8.290 nan 0.000 0.545 28 P HA -0.063 nan 4.420 nan 0.000 0.218 28 P C 1.978 179.300 177.300 0.037 0.000 1.148 28 P CA 1.943 65.073 63.100 0.049 0.000 0.822 28 P CB -0.099 31.642 31.700 0.068 0.000 0.784 29 A N 0.967 123.810 122.820 0.037 0.000 1.841 29 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 29 A C 2.569 180.166 177.584 0.022 0.000 1.195 29 A CA 2.317 54.370 52.037 0.028 0.000 0.611 29 A CB -1.651 17.365 19.000 0.028 0.000 0.835 29 A HN 0.208 nan 8.150 nan 0.000 0.443 30 A N -0.068 122.766 122.820 0.022 0.000 1.869 30 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 30 A C 2.208 179.802 177.584 0.016 0.000 1.203 30 A CA 1.885 53.933 52.037 0.018 0.000 0.638 30 A CB -0.923 18.089 19.000 0.020 0.000 0.831 30 A HN 0.511 nan 8.150 nan 0.000 0.450 31 L N -1.349 119.884 121.223 0.016 0.000 2.042 31 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 31 L C 2.905 179.781 176.870 0.010 0.000 1.076 31 L CA 1.692 56.539 54.840 0.011 0.000 0.749 31 L CB -0.555 41.510 42.059 0.009 0.000 0.893 31 L HN 0.358 nan 8.230 nan 0.000 0.432 32 R N 0.193 120.700 120.500 0.013 0.000 2.073 32 R HA -0.180 4.159 4.340 -0.000 0.000 0.234 32 R C 2.356 178.661 176.300 0.007 0.000 1.134 32 R CA 1.368 57.474 56.100 0.010 0.000 0.952 32 R CB -0.267 30.040 30.300 0.012 0.000 0.850 32 R HN 0.255 nan 8.270 nan 0.000 0.433 33 K N 0.335 120.741 120.400 0.009 0.000 2.209 33 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 33 K C 1.589 178.194 176.600 0.007 0.000 1.048 33 K CA 1.100 57.391 56.287 0.008 0.000 0.940 33 K CB 0.069 32.575 32.500 0.009 0.000 0.729 33 K HN 0.140 nan 8.250 nan 0.000 0.451 34 A N -0.046 122.779 122.820 0.008 0.000 2.238 34 A HA 0.176 4.496 4.320 -0.000 0.000 0.208 34 A C 1.099 178.687 177.584 0.007 0.000 1.177 34 A CA 0.762 52.804 52.037 0.008 0.000 0.804 34 A CB -0.295 18.711 19.000 0.010 0.000 0.823 34 A HN 0.449 nan 8.150 nan 0.000 0.482 35 G N -1.317 107.486 108.800 0.005 0.000 2.132 35 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.228 35 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.228 35 G C 0.672 175.572 174.900 0.001 0.000 1.000 35 G CA 0.477 45.578 45.100 0.003 0.000 0.693 35 G HN 0.801 nan 8.290 nan 0.000 0.515 36 L N 0.580 121.803 121.223 -0.000 0.000 1.971 36 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 36 L C 2.834 179.697 176.870 -0.011 0.000 1.072 36 L CA 3.092 57.929 54.840 -0.004 0.000 0.758 36 L CB -0.913 41.144 42.059 -0.003 0.000 0.889 36 L HN 0.360 nan 8.230 nan 0.000 0.433 37 V N -0.458 119.449 119.914 -0.013 0.000 2.343 37 V HA -0.251 3.868 4.120 -0.000 0.000 0.247 37 V C 2.565 178.648 176.094 -0.018 0.000 1.051 37 V CA 1.768 64.055 62.300 -0.022 0.000 1.036 37 V CB -0.758 31.054 31.823 -0.017 0.000 0.654 37 V HN 0.427 nan 8.190 nan 0.000 0.451 38 E N 0.402 120.596 120.200 -0.010 0.000 2.097 38 E HA -0.201 4.148 4.350 -0.000 0.000 0.196 38 E C 2.257 178.855 176.600 -0.004 0.000 1.000 38 E CA 1.285 57.682 56.400 -0.005 0.000 0.804 38 E CB -0.251 29.448 29.700 -0.001 0.000 0.740 38 E HN 0.536 nan 8.360 nan 0.000 0.454 39 K N -0.059 120.338 120.400 -0.004 0.000 2.155 39 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 39 K C 2.153 178.750 176.600 -0.005 0.000 1.052 39 K CA 0.626 56.913 56.287 -0.001 0.000 0.948 39 K CB -0.078 32.423 32.500 0.002 0.000 0.728 39 K HN 0.187 nan 8.250 nan 0.000 0.448 40 L N 1.164 122.374 121.223 -0.021 0.000 2.156 40 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 40 L C 2.184 179.035 176.870 -0.031 0.000 1.095 40 L CA 1.133 55.945 54.840 -0.047 0.000 0.770 40 L CB -0.183 41.813 42.059 -0.105 0.000 0.914 40 L HN 0.141 nan 8.230 nan 0.000 0.439 41 K N 0.227 120.615 120.400 -0.019 0.000 2.097 41 K HA -0.185 4.134 4.320 -0.000 0.000 0.206 41 K C 1.593 178.201 176.600 0.014 0.000 1.049 41 K CA 1.260 57.544 56.287 -0.004 0.000 0.933 41 K CB -0.089 32.408 32.500 -0.005 0.000 0.717 41 K HN 0.353 nan 8.250 nan 0.000 0.442 42 E N 0.908 121.117 120.200 0.015 0.000 2.515 42 E HA -0.074 4.276 4.350 -0.000 0.000 0.201 42 E C 0.592 177.216 176.600 0.039 0.000 1.071 42 E CA 0.563 56.978 56.400 0.025 0.000 0.880 42 E CB -0.087 29.626 29.700 0.022 0.000 0.828 42 E HN 0.389 nan 8.360 nan 0.000 0.540 43 T N -1.838 112.750 114.554 0.057 0.000 2.880 43 T HA 0.117 4.467 4.350 -0.000 0.000 0.279 43 T C 1.000 175.770 174.700 0.116 0.000 0.990 43 T CA -0.759 61.401 62.100 0.100 0.000 0.938 43 T CB 1.171 70.134 68.868 0.159 0.000 1.206 43 T HN 0.104 nan 8.240 nan 0.000 0.573 44 E N -1.040 119.244 120.200 0.141 0.000 2.526 44 E HA 0.053 4.403 4.350 -0.000 0.000 0.198 44 E C -0.707 175.850 176.600 -0.072 0.000 1.091 44 E CA 0.073 56.487 56.400 0.023 0.000 0.880 44 E CB -0.495 29.191 29.700 -0.023 0.000 0.873 44 E HN 0.586 nan 8.360 nan 0.000 0.527 45 Y N 0.958 121.250 120.300 -0.013 0.000 2.376 45 Y HA 0.315 4.865 4.550 -0.000 0.000 0.325 45 Y C 0.344 176.202 175.900 -0.071 0.000 1.199 45 Y CA -1.426 56.644 58.100 -0.051 0.000 1.206 45 Y CB 0.897 39.276 38.460 -0.136 0.000 1.229 45 Y HN -0.099 nan 8.280 nan 0.000 0.480 46 N N 0.883 119.625 118.700 0.070 0.000 2.455 46 N HA 0.406 5.146 4.740 -0.000 0.000 0.280 46 N C -1.376 174.139 175.510 0.009 0.000 1.055 46 N CA -0.240 52.824 53.050 0.023 0.000 0.961 46 N CB 1.448 39.938 38.487 0.006 0.000 1.121 46 N HN 0.263 nan 8.380 nan 0.000 0.476 47 V N 2.775 122.679 119.914 -0.016 0.000 2.487 47 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 47 V C 0.120 176.197 176.094 -0.028 0.000 1.028 47 V CA -0.774 61.497 62.300 -0.048 0.000 0.860 47 V CB 1.754 33.535 31.823 -0.069 0.000 0.991 47 V HN 0.506 nan 8.190 nan 0.000 0.427 48 R N 2.344 122.830 120.500 -0.023 0.000 2.561 48 R HA 0.429 4.768 4.340 -0.000 0.000 0.297 48 R C -1.459 174.846 176.300 0.010 0.000 0.969 48 R CA -0.648 55.451 56.100 -0.002 0.000 0.879 48 R CB 1.642 31.950 30.300 0.013 0.000 1.178 48 R HN 0.732 nan 8.270 nan 0.000 0.445 49 D N 2.069 122.476 120.400 0.012 0.000 2.396 49 D HA 0.042 4.682 4.640 -0.000 0.000 0.225 49 D C 0.553 176.884 176.300 0.052 0.000 1.121 49 D CA -0.004 54.012 54.000 0.026 0.000 0.853 49 D CB 0.802 41.606 40.800 0.006 0.000 1.043 49 D HN 0.616 nan 8.370 nan 0.000 0.500 50 H N 3.617 122.674 119.070 -0.022 0.000 2.524 50 H HA 0.090 4.646 4.556 -0.000 0.000 0.282 50 H C 0.890 176.202 175.328 -0.028 0.000 1.016 50 H CA 1.378 57.412 56.048 -0.023 0.000 1.270 50 H CB 0.420 30.170 29.762 -0.020 0.000 1.394 50 H HN 0.689 nan 8.280 nan 0.000 0.568 51 G N 0.769 109.623 108.800 0.090 0.000 2.660 51 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.247 51 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.247 51 G C -1.411 173.536 174.900 0.078 0.000 1.328 51 G CA -0.150 44.973 45.100 0.038 0.000 0.884 51 G HN 0.382 nan 8.290 nan 0.000 0.531 52 D N 0.181 120.597 120.400 0.026 0.000 2.168 52 D HA 0.596 5.236 4.640 -0.000 0.000 0.246 52 D C 0.779 177.039 176.300 -0.067 0.000 1.050 52 D CA -0.345 53.660 54.000 0.007 0.000 0.857 52 D CB 1.263 42.068 40.800 0.008 0.000 1.169 52 D HN 0.532 nan 8.370 nan 0.000 0.453 53 L N 1.468 122.595 121.223 -0.160 0.000 2.380 53 L HA 0.417 4.757 4.340 -0.000 0.000 0.273 53 L C 0.504 177.013 176.870 -0.601 0.000 1.138 53 L CA -0.711 53.888 54.840 -0.402 0.000 0.832 53 L CB 0.786 42.469 42.059 -0.628 0.000 1.124 53 L HN 0.374 nan 8.230 nan 0.000 0.454 54 A N 4.384 126.923 122.820 -0.468 0.000 2.316 54 A HA 0.568 4.888 4.320 -0.000 0.000 0.311 54 A C -0.648 176.710 177.584 -0.377 0.000 1.339 54 A CA -0.346 51.496 52.037 -0.325 0.000 0.960 54 A CB -0.306 18.602 19.000 -0.153 0.000 1.152 54 A HN 0.447 nan 8.150 nan 0.000 0.547 55 F N 1.375 121.351 119.950 0.043 0.000 2.378 55 F HA 0.597 5.124 4.527 -0.000 0.000 0.325 55 F C 0.458 176.293 175.800 0.057 0.000 1.097 55 F CA -0.687 57.342 58.000 0.048 0.000 1.079 55 F CB 1.766 40.847 39.000 0.134 0.000 1.240 55 F HN 0.306 nan 8.300 nan 0.000 0.519 56 V N 1.779 121.840 119.914 0.245 0.000 2.760 56 V HA 0.375 4.495 4.120 -0.000 0.000 0.309 56 V C -1.189 174.992 176.094 0.145 0.000 1.077 56 V CA -0.789 61.600 62.300 0.148 0.000 0.910 56 V CB 1.936 33.806 31.823 0.078 0.000 1.008 56 V HN 0.703 nan 8.190 nan 0.000 0.424 57 D N 3.721 124.192 120.400 0.119 0.000 2.443 57 D HA 0.272 4.912 4.640 -0.000 0.000 0.239 57 D C -0.280 176.065 176.300 0.075 0.000 1.136 57 D CA 0.407 54.468 54.000 0.101 0.000 0.879 57 D CB 1.324 42.169 40.800 0.075 0.000 1.195 57 D HN 0.344 nan 8.370 nan 0.000 0.443 58 V N 5.001 124.957 119.914 0.070 0.000 2.364 58 V HA 0.243 4.363 4.120 -0.000 0.000 0.272 58 V C -1.810 174.311 176.094 0.045 0.000 1.036 58 V CA -1.537 60.792 62.300 0.049 0.000 0.880 58 V CB 0.995 32.842 31.823 0.040 0.000 0.991 58 V HN 0.553 nan 8.190 nan 0.000 0.460 59 P HA -0.035 nan 4.420 nan 0.000 0.262 59 P C 0.212 177.533 177.300 0.035 0.000 1.182 59 P CA 0.341 63.461 63.100 0.034 0.000 0.761 59 P CB 0.132 31.849 31.700 0.028 0.000 0.795 60 N N 1.014 119.736 118.700 0.036 0.000 2.714 60 N HA -0.205 4.534 4.740 -0.000 0.000 0.253 60 N C -0.359 175.180 175.510 0.048 0.000 1.024 60 N CA 0.615 53.688 53.050 0.039 0.000 0.726 60 N CB -1.355 37.153 38.487 0.035 0.000 0.908 60 N HN 0.402 nan 8.380 nan 0.000 0.542 61 D N 0.320 120.751 120.400 0.052 0.000 2.662 61 D HA 0.063 4.702 4.640 -0.000 0.000 0.228 61 D C -0.538 175.809 176.300 0.078 0.000 1.093 61 D CA 0.192 54.231 54.000 0.064 0.000 1.075 61 D CB -0.437 40.404 40.800 0.067 0.000 1.122 61 D HN 0.301 nan 8.370 nan 0.000 0.475 62 S N 2.766 118.514 115.700 0.081 0.000 2.546 62 S HA 0.093 4.563 4.470 -0.000 0.000 0.290 62 S C -2.141 172.537 174.600 0.129 0.000 1.290 62 S CA -0.899 57.357 58.200 0.093 0.000 1.069 62 S CB 0.612 63.868 63.200 0.092 0.000 0.846 62 S HN 0.370 nan 8.310 nan 0.000 0.495 63 P HA 0.094 nan 4.420 nan 0.000 0.267 63 P C -0.644 176.777 177.300 0.201 0.000 1.205 63 P CA -0.235 62.951 63.100 0.143 0.000 0.765 63 P CB 0.156 31.909 31.700 0.088 0.000 0.828 64 F N 4.900 124.905 119.950 0.092 0.000 2.405 64 F HA 0.138 4.665 4.527 -0.000 0.000 0.358 64 F C 1.377 177.230 175.800 0.087 0.000 1.151 64 F CA 0.281 58.340 58.000 0.098 0.000 1.161 64 F CB -0.400 38.681 39.000 0.135 0.000 1.245 64 F HN 0.538 nan 8.300 nan 0.000 0.545 65 Q N 3.218 122.851 119.800 -0.280 0.000 2.070 65 Q HA -0.366 3.974 4.340 -0.000 0.000 0.177 65 Q C 1.022 176.946 176.000 -0.127 0.000 2.921 65 Q CA 2.469 58.094 55.803 -0.296 0.000 0.206 65 Q CB -1.452 26.955 28.738 -0.552 0.000 0.258 65 Q HN 0.778 nan 8.270 nan 0.000 0.373 66 I N -0.560 119.954 120.570 -0.093 0.000 4.916 66 I HA 0.131 4.301 4.170 -0.000 0.000 0.335 66 I C -0.167 175.970 176.117 0.034 0.000 1.274 66 I CA 0.090 61.376 61.300 -0.023 0.000 1.365 66 I CB 1.511 39.492 38.000 -0.032 0.000 1.395 66 I HN 0.040 nan 8.210 nan 0.000 0.485 67 V N 4.004 123.961 119.914 0.071 0.000 2.485 67 V HA 0.078 4.197 4.120 -0.000 0.000 0.287 67 V C 0.062 176.258 176.094 0.169 0.000 1.022 67 V CA 0.206 62.598 62.300 0.154 0.000 1.067 67 V CB 0.099 32.083 31.823 0.268 0.000 0.967 67 V HN 0.188 nan 8.190 nan 0.000 0.479 68 K N 4.253 124.735 120.400 0.137 0.000 2.118 68 K HA 0.370 4.690 4.320 -0.000 0.000 0.267 68 K C 0.521 177.203 176.600 0.138 0.000 0.991 68 K CA -0.648 55.710 56.287 0.118 0.000 0.916 68 K CB 0.437 32.981 32.500 0.074 0.000 1.041 68 K HN 0.681 nan 8.250 nan 0.000 0.455 69 N N 0.804 119.579 118.700 0.124 0.000 2.714 69 N HA -0.144 4.596 4.740 -0.000 0.000 0.252 69 N C -2.305 173.309 175.510 0.174 0.000 1.014 69 N CA 0.238 53.364 53.050 0.128 0.000 0.735 69 N CB -1.293 37.253 38.487 0.098 0.000 0.924 69 N HN 0.479 nan 8.380 nan 0.000 0.540 70 P HA -0.176 nan 4.420 nan 0.000 0.213 70 P C 1.466 178.815 177.300 0.082 0.000 1.170 70 P CA 1.566 64.821 63.100 0.258 0.000 0.902 70 P CB 0.119 31.980 31.700 0.269 0.000 0.789 71 R N -0.701 119.818 120.500 0.030 0.000 2.096 71 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 71 R C 2.440 178.712 176.300 -0.048 0.000 1.127 71 R CA 1.500 57.570 56.100 -0.051 0.000 0.968 71 R CB -0.985 29.311 30.300 -0.007 0.000 0.861 71 R HN 0.186 nan 8.270 nan 0.000 0.440 72 S N 0.414 116.141 115.700 0.045 0.000 2.356 72 S HA -0.094 4.376 4.470 -0.000 0.000 0.223 72 S C 2.145 176.790 174.600 0.075 0.000 1.032 72 S CA 1.324 59.588 58.200 0.107 0.000 1.005 72 S CB -0.113 63.209 63.200 0.204 0.000 0.867 72 S HN 0.074 nan 8.310 nan 0.000 0.449 73 V N 1.642 121.650 119.914 0.157 0.000 2.307 73 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 73 V C 2.654 178.651 176.094 -0.162 0.000 1.045 73 V CA 1.893 64.259 62.300 0.111 0.000 1.024 73 V CB -1.549 30.490 31.823 0.361 0.000 0.651 73 V HN 0.575 nan 8.190 nan 0.000 0.449 74 G N -0.334 108.193 108.800 -0.455 0.000 2.422 74 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.218 74 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.218 74 G C 1.649 176.433 174.900 -0.194 0.000 1.146 74 G CA 1.129 45.772 45.100 -0.761 0.000 0.769 74 G HN 0.505 nan 8.290 nan 0.000 0.547 75 K N 0.512 120.785 120.400 -0.211 0.000 2.025 75 K HA 0.093 4.412 4.320 -0.000 0.000 0.207 75 K C 2.842 179.314 176.600 -0.212 0.000 1.049 75 K CA 1.187 57.367 56.287 -0.178 0.000 0.933 75 K CB -0.357 32.082 32.500 -0.101 0.000 0.714 75 K HN 0.169 nan 8.250 nan 0.000 0.438 76 A N 2.000 124.636 122.820 -0.306 0.000 1.873 76 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 76 A C 1.894 179.310 177.584 -0.280 0.000 1.193 76 A CA 1.992 53.758 52.037 -0.450 0.000 0.629 76 A CB -0.871 17.179 19.000 -1.583 0.000 0.826 76 A HN 0.453 nan 8.150 nan 0.000 0.447 77 N N -0.712 117.837 118.700 -0.252 0.000 2.289 77 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 77 N C 1.788 177.137 175.510 -0.269 0.000 1.016 77 N CA 1.379 54.408 53.050 -0.034 0.000 0.872 77 N CB -0.207 38.467 38.487 0.312 0.000 0.973 77 N HN 0.769 nan 8.380 nan 0.000 0.433 78 E N 1.157 120.950 120.200 -0.679 0.000 2.046 78 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 78 E C 1.941 178.156 176.600 -0.641 0.000 0.982 78 E CA 0.721 56.287 56.400 -1.389 0.000 0.800 78 E CB 0.066 28.909 29.700 -1.428 0.000 0.756 78 E HN 0.304 nan 8.360 nan 0.000 0.449 79 Q N 0.327 119.910 119.800 -0.362 0.000 2.061 79 Q HA -0.212 4.127 4.340 -0.000 0.000 0.204 79 Q C 2.352 178.277 176.000 -0.125 0.000 0.984 79 Q CA 1.507 57.198 55.803 -0.187 0.000 0.846 79 Q CB -0.117 28.576 28.738 -0.074 0.000 0.902 79 Q HN 0.297 nan 8.270 nan 0.000 0.421 80 L N 0.582 121.765 121.223 -0.066 0.000 2.017 80 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 80 L C 2.256 179.101 176.870 -0.041 0.000 1.073 80 L CA 2.305 57.142 54.840 -0.006 0.000 0.745 80 L CB -0.990 41.108 42.059 0.064 0.000 0.894 80 L HN 0.256 nan 8.230 nan 0.000 0.432 81 A N -0.521 122.249 122.820 -0.082 0.000 1.940 81 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 81 A C 2.427 179.981 177.584 -0.050 0.000 1.176 81 A CA 1.973 53.991 52.037 -0.032 0.000 0.631 81 A CB -1.150 17.822 19.000 -0.048 0.000 0.814 81 A HN 0.615 nan 8.150 nan 0.000 0.446 82 A N -0.696 122.052 122.820 -0.119 0.000 1.897 82 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 82 A C 2.215 179.766 177.584 -0.054 0.000 1.181 82 A CA 1.619 53.605 52.037 -0.085 0.000 0.620 82 A CB -0.808 18.121 19.000 -0.117 0.000 0.821 82 A HN 0.381 nan 8.150 nan 0.000 0.443 83 V N -0.214 119.658 119.914 -0.070 0.000 2.307 83 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 83 V C 2.575 178.616 176.094 -0.087 0.000 1.045 83 V CA 1.921 64.165 62.300 -0.093 0.000 1.024 83 V CB -0.945 30.786 31.823 -0.154 0.000 0.651 83 V HN 0.359 nan 8.190 nan 0.000 0.449 84 V N 0.655 120.539 119.914 -0.049 0.000 2.233 84 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 84 V C 2.772 178.885 176.094 0.031 0.000 1.050 84 V CA 2.347 64.643 62.300 -0.007 0.000 1.010 84 V CB -1.357 30.494 31.823 0.048 0.000 0.637 84 V HN 0.560 nan 8.190 nan 0.000 0.444 85 A N -0.346 122.504 122.820 0.050 0.000 1.978 85 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 85 A C 2.186 179.794 177.584 0.040 0.000 1.170 85 A CA 2.100 54.176 52.037 0.065 0.000 0.636 85 A CB -0.526 18.510 19.000 0.061 0.000 0.810 85 A HN 0.571 nan 8.150 nan 0.000 0.448 86 E N -0.091 120.119 120.200 0.017 0.000 2.047 86 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 86 E C 2.030 178.645 176.600 0.025 0.000 0.987 86 E CA 2.058 58.469 56.400 0.017 0.000 0.799 86 E CB -0.704 29.003 29.700 0.011 0.000 0.752 86 E HN 0.500 nan 8.360 nan 0.000 0.449 87 T N 1.108 115.671 114.554 0.014 0.000 2.821 87 T HA -0.105 4.244 4.350 -0.000 0.000 0.267 87 T C 1.666 176.396 174.700 0.050 0.000 1.046 87 T CA 1.089 63.202 62.100 0.022 0.000 1.139 87 T CB -0.130 68.724 68.868 -0.023 0.000 0.871 87 T HN 0.130 nan 8.240 nan 0.000 0.454 88 Q N 1.067 120.908 119.800 0.070 0.000 2.084 88 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 88 Q C 2.357 178.414 176.000 0.096 0.000 0.978 88 Q CA 1.264 57.141 55.803 0.123 0.000 0.844 88 Q CB -0.303 28.548 28.738 0.188 0.000 0.898 88 Q HN 0.477 nan 8.270 nan 0.000 0.426 89 K N 0.689 121.122 120.400 0.056 0.000 2.113 89 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 89 K C 0.954 177.574 176.600 0.034 0.000 1.047 89 K CA 1.261 57.565 56.287 0.028 0.000 0.928 89 K CB 0.065 32.576 32.500 0.018 0.000 0.716 89 K HN 0.124 nan 8.250 nan 0.000 0.446 90 N N -0.085 118.641 118.700 0.043 0.000 2.485 90 N HA 0.034 4.774 4.740 -0.000 0.000 0.199 90 N C 0.223 175.766 175.510 0.054 0.000 1.236 90 N CA 0.918 53.993 53.050 0.042 0.000 0.852 90 N CB 0.538 39.049 38.487 0.039 0.000 1.018 90 N HN 0.373 nan 8.380 nan 0.000 0.457 91 G N 0.377 109.221 108.800 0.073 0.000 2.221 91 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.265 91 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.265 91 G C 0.151 175.114 174.900 0.106 0.000 1.041 91 G CA 0.805 45.964 45.100 0.097 0.000 0.807 91 G HN 0.521 nan 8.290 nan 0.000 0.502 92 T N -2.045 112.573 114.554 0.107 0.000 2.912 92 T HA 0.731 5.081 4.350 -0.000 0.000 0.288 92 T C 0.330 175.098 174.700 0.112 0.000 1.030 92 T CA -1.098 61.060 62.100 0.098 0.000 1.020 92 T CB 2.164 71.070 68.868 0.064 0.000 1.056 92 T HN 0.479 nan 8.240 nan 0.000 0.480 93 I N 3.557 124.193 120.570 0.111 0.000 2.363 93 I HA 0.188 4.357 4.170 -0.000 0.000 0.292 93 I C 0.888 177.037 176.117 0.054 0.000 1.075 93 I CA -0.517 60.853 61.300 0.116 0.000 1.333 93 I CB 0.639 38.759 38.000 0.201 0.000 1.415 93 I HN 0.802 nan 8.210 nan 0.000 0.502 94 S N 6.012 121.716 115.700 0.007 0.000 2.548 94 S HA 0.494 4.964 4.470 -0.000 0.000 0.277 94 S C -0.285 174.306 174.600 -0.016 0.000 1.315 94 S CA -0.788 57.398 58.200 -0.023 0.000 1.050 94 S CB 1.630 64.800 63.200 -0.050 0.000 0.918 94 S HN 0.343 nan 8.310 nan 0.000 0.497 95 V N 3.537 123.450 119.914 -0.002 0.000 2.380 95 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 95 V C -0.442 175.659 176.094 0.011 0.000 1.015 95 V CA -0.748 61.564 62.300 0.020 0.000 0.834 95 V CB 1.354 33.205 31.823 0.047 0.000 1.009 95 V HN 0.842 nan 8.190 nan 0.000 0.428 96 V N 6.459 126.383 119.914 0.016 0.000 2.427 96 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 96 V C -0.080 176.042 176.094 0.045 0.000 1.034 96 V CA -0.484 61.839 62.300 0.038 0.000 0.893 96 V CB 1.681 33.541 31.823 0.063 0.000 0.982 96 V HN 0.639 nan 8.190 nan 0.000 0.452 97 L N 4.837 126.095 121.223 0.058 0.000 2.280 97 L HA 0.678 5.018 4.340 -0.000 0.000 0.287 97 L C 0.853 177.777 176.870 0.089 0.000 1.023 97 L CA -0.222 54.654 54.840 0.059 0.000 0.819 97 L CB 1.304 43.393 42.059 0.050 0.000 1.212 97 L HN 0.762 nan 8.230 nan 0.000 0.420 98 G N 1.258 110.109 108.800 0.084 0.000 2.557 98 G HA2 0.661 4.620 3.960 -0.000 0.000 0.292 98 G HA3 0.661 4.620 3.960 -0.000 0.000 0.292 98 G C 0.028 174.984 174.900 0.094 0.000 1.237 98 G CA -0.055 45.109 45.100 0.106 0.000 0.978 98 G HN 0.930 nan 8.290 nan 0.000 0.498 99 G N -0.536 108.321 108.800 0.096 0.000 2.705 99 G HA2 0.113 4.073 3.960 -0.000 0.000 0.686 99 G HA3 0.113 4.073 3.960 -0.000 0.000 0.686 99 G C -0.267 174.691 174.900 0.097 0.000 1.285 99 G CA 0.062 45.233 45.100 0.117 0.000 0.800 99 G HN 1.115 nan 8.290 nan 0.000 0.611 100 D N -0.021 120.435 120.400 0.095 0.000 2.423 100 D HA 0.437 5.077 4.640 -0.000 0.000 0.255 100 D C 1.563 177.965 176.300 0.171 0.000 1.174 100 D CA 0.273 54.334 54.000 0.102 0.000 1.008 100 D CB 0.374 41.191 40.800 0.029 0.000 1.101 100 D HN 1.023 nan 8.370 nan 0.000 0.516 101 N N -0.231 118.597 118.700 0.213 0.000 2.334 101 N HA -0.224 4.516 4.740 -0.000 0.000 0.187 101 N C 1.957 177.616 175.510 0.249 0.000 1.016 101 N CA 2.176 55.365 53.050 0.230 0.000 0.879 101 N CB -0.952 nan 38.487 nan 0.000 0.965 101 N HN 0.563 nan 8.380 nan 0.000 0.438 102 S N -0.333 115.519 115.700 0.255 0.000 2.419 102 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 102 S C 1.671 176.396 174.600 0.208 0.000 1.019 102 S CA 1.584 59.924 58.200 0.233 0.000 0.982 102 S CB -0.349 63.010 63.200 0.265 0.000 0.789 102 S HN 0.547 nan 8.310 nan 0.000 0.490 103 M N 1.449 121.167 119.600 0.198 0.000 2.686 103 M HA 0.285 4.765 4.480 -0.000 0.000 0.246 103 M C 2.206 178.612 176.300 0.176 0.000 1.096 103 M CA 0.514 55.904 55.300 0.151 0.000 1.076 103 M CB -1.899 30.781 32.600 0.133 0.000 1.504 103 M HN 0.538 nan 8.290 nan 0.000 0.524 104 A N 0.950 123.895 122.820 0.209 0.000 1.969 104 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 104 A C 2.232 179.959 177.584 0.240 0.000 1.169 104 A CA 0.953 53.135 52.037 0.241 0.000 0.635 104 A CB -0.512 18.700 19.000 0.354 0.000 0.810 104 A HN 0.439 nan 8.150 nan 0.000 0.445 105 I N -0.178 120.533 120.570 0.234 0.000 2.052 105 I HA -0.256 3.914 4.170 -0.000 0.000 0.235 105 I C 2.716 179.012 176.117 0.298 0.000 1.046 105 I CA 1.508 62.950 61.300 0.238 0.000 1.308 105 I CB -0.940 37.186 38.000 0.210 0.000 1.031 105 I HN 0.373 nan 8.210 nan 0.000 0.395 106 G N -0.686 108.316 108.800 0.335 0.000 2.498 106 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 106 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 106 G C 1.739 176.768 174.900 0.215 0.000 1.119 106 G CA 1.082 46.377 45.100 0.325 0.000 0.766 106 G HN 0.385 nan 8.290 nan 0.000 0.552 107 S N -0.127 115.688 115.700 0.191 0.000 2.348 107 S HA 0.058 4.528 4.470 -0.000 0.000 0.219 107 S C 2.319 177.005 174.600 0.144 0.000 1.033 107 S CA 0.511 58.816 58.200 0.175 0.000 0.974 107 S CB -0.189 63.140 63.200 0.215 0.000 0.868 107 S HN 0.340 nan 8.310 nan 0.000 0.459 108 I N 1.101 121.706 120.570 0.060 0.000 2.546 108 I HA -0.085 4.085 4.170 -0.000 0.000 0.255 108 I C 2.370 178.555 176.117 0.115 0.000 1.163 108 I CA 0.623 61.901 61.300 -0.038 0.000 1.457 108 I CB -0.245 37.708 38.000 -0.078 0.000 1.092 108 I HN 0.273 nan 8.210 nan 0.000 0.434 109 S N 0.856 116.667 115.700 0.184 0.000 2.338 109 S HA -0.093 4.376 4.470 -0.000 0.000 0.218 109 S C 2.179 176.910 174.600 0.218 0.000 1.032 109 S CA 1.415 59.754 58.200 0.232 0.000 0.999 109 S CB -0.784 62.655 63.200 0.399 0.000 0.905 109 S HN 0.587 nan 8.310 nan 0.000 0.439 110 G N 0.422 109.349 108.800 0.212 0.000 2.450 110 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 110 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 110 G C 1.157 176.187 174.900 0.217 0.000 1.130 110 G CA 1.012 46.214 45.100 0.170 0.000 0.760 110 G HN 0.640 nan 8.290 nan 0.000 0.557 111 H N 0.296 119.441 119.070 0.125 0.000 2.307 111 H HA 0.105 4.660 4.556 -0.001 0.000 0.303 111 H C 2.855 178.278 175.328 0.158 0.000 1.073 111 H CA 0.746 56.892 56.048 0.164 0.000 1.338 111 H CB 0.150 30.022 29.762 0.182 0.000 1.389 111 H HN 0.342 nan 8.280 nan 0.000 0.503 112 A N 1.143 124.057 122.820 0.158 0.000 2.019 112 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 112 A C 2.337 179.958 177.584 0.063 0.000 1.164 112 A CA 1.065 53.138 52.037 0.061 0.000 0.644 112 A CB -0.438 18.596 19.000 0.056 0.000 0.805 112 A HN 0.436 nan 8.150 nan 0.000 0.449 113 R N -0.946 119.607 120.500 0.089 0.000 2.127 113 R HA -0.090 4.249 4.340 -0.000 0.000 0.238 113 R C 1.524 177.830 176.300 0.009 0.000 1.134 113 R CA 1.609 57.745 56.100 0.060 0.000 0.975 113 R CB -0.239 30.107 30.300 0.077 0.000 0.865 113 R HN 0.425 nan 8.270 nan 0.000 0.447 114 V N -1.309 118.597 119.914 -0.013 0.000 3.565 114 V HA 0.011 4.130 4.120 -0.000 0.000 0.260 114 V C -0.170 175.702 176.094 -0.370 0.000 1.231 114 V CA 0.644 62.845 62.300 -0.165 0.000 1.100 114 V CB -0.031 31.700 31.823 -0.153 0.000 0.807 114 V HN 0.273 nan 8.190 nan 0.000 0.454 115 H N 0.472 119.528 119.070 -0.024 0.000 2.488 115 H HA 0.239 4.794 4.556 -0.000 0.000 0.237 115 H C -1.931 173.347 175.328 -0.083 0.000 1.395 115 H CA -1.170 54.833 56.048 -0.076 0.000 1.491 115 H CB 1.320 30.981 29.762 -0.168 0.000 1.567 115 H HN 0.073 nan 8.280 nan 0.000 0.508 116 P HA -0.146 nan 4.420 nan 0.000 0.225 116 P C 0.409 177.721 177.300 0.020 0.000 1.148 116 P CA 1.016 64.130 63.100 0.023 0.000 0.779 116 P CB 0.437 32.147 31.700 0.016 0.000 0.780 117 D N -0.030 120.389 120.400 0.031 0.000 2.561 117 D HA 0.081 4.721 4.640 -0.000 0.000 0.232 117 D C 0.682 176.979 176.300 -0.005 0.000 1.198 117 D CA -0.550 53.459 54.000 0.014 0.000 0.826 117 D CB -0.799 40.012 40.800 0.018 0.000 0.992 117 D HN 0.129 nan 8.370 nan 0.000 0.490 118 L N -0.124 121.086 121.223 -0.022 0.000 2.439 118 L HA 0.588 4.927 4.340 -0.000 0.000 0.261 118 L C 0.007 176.882 176.870 0.008 0.000 1.153 118 L CA -1.410 53.401 54.840 -0.047 0.000 0.808 118 L CB 1.008 42.977 42.059 -0.150 0.000 1.126 118 L HN 0.191 nan 8.230 nan 0.000 0.460 119 C N 0.135 119.464 119.300 0.049 0.000 2.634 119 C HA 0.915 5.375 4.460 -0.000 0.000 0.313 119 C C -0.193 174.890 174.990 0.155 0.000 1.198 119 C CA -0.899 58.173 59.018 0.090 0.000 1.605 119 C CB 0.842 28.637 27.740 0.092 0.000 2.196 119 C HN 0.776 nan 8.230 nan 0.000 0.486 120 V N 3.234 123.244 119.914 0.159 0.000 2.417 120 V HA 0.480 4.600 4.120 -0.000 0.000 0.291 120 V C -0.081 176.133 176.094 0.200 0.000 1.024 120 V CA -0.271 62.162 62.300 0.221 0.000 0.861 120 V CB 1.417 33.367 31.823 0.212 0.000 0.985 120 V HN 0.832 nan 8.190 nan 0.000 0.436 121 I N 4.555 125.257 120.570 0.219 0.000 2.330 121 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 121 I C -0.694 175.538 176.117 0.192 0.000 1.001 121 I CA -0.244 61.161 61.300 0.175 0.000 1.193 121 I CB 1.257 39.344 38.000 0.145 0.000 1.345 121 I HN 0.659 nan 8.210 nan 0.000 0.461 122 W N 8.305 129.571 121.300 -0.056 0.000 2.298 122 W HA 0.442 5.102 4.660 -0.001 0.000 0.327 122 W C -1.392 175.108 176.519 -0.031 0.000 0.988 122 W CA -0.542 56.772 57.345 -0.051 0.000 1.448 122 W CB 1.392 30.744 29.460 -0.179 0.000 1.243 122 W HN 0.108 nan 8.180 nan 0.000 0.388 123 V N 7.057 126.839 119.914 -0.220 0.000 2.408 123 V HA 0.245 4.365 4.120 -0.000 0.000 0.267 123 V C -0.014 175.879 176.094 -0.336 0.000 1.047 123 V CA 0.449 62.511 62.300 -0.396 0.000 0.937 123 V CB 0.967 32.139 31.823 -1.086 0.000 0.999 123 V HN 0.455 nan 8.190 nan 0.000 0.472 124 D N 3.224 123.618 120.400 -0.010 0.000 2.728 124 D HA 0.418 5.058 4.640 -0.000 0.000 0.249 124 D C 0.287 176.653 176.300 0.110 0.000 1.225 124 D CA 0.038 54.105 54.000 0.111 0.000 0.748 124 D CB 2.242 43.282 40.800 0.398 0.000 1.326 124 D HN 0.390 nan 8.370 nan 0.000 0.426 125 A N 0.935 123.759 122.820 0.007 0.000 2.178 125 A HA 0.176 4.496 4.320 -0.000 0.000 0.211 125 A C 0.215 177.601 177.584 -0.331 0.000 1.157 125 A CA 0.940 52.852 52.037 -0.208 0.000 0.780 125 A CB -0.269 18.509 19.000 -0.369 0.000 0.828 125 A HN 0.513 nan 8.150 nan 0.000 0.476 126 H N -2.394 116.752 119.070 0.127 0.000 2.679 126 H HA 0.403 4.959 4.556 -0.000 0.000 0.367 126 H C 1.258 176.638 175.328 0.085 0.000 1.162 126 H CA 0.055 56.143 56.048 0.067 0.000 1.181 126 H CB 1.514 31.328 29.762 0.086 0.000 1.693 126 H HN 0.127 nan 8.280 nan 0.000 0.538 127 T N -2.390 112.144 114.554 -0.033 0.000 2.978 127 T HA -0.051 4.298 4.350 -0.000 0.000 0.262 127 T C 0.208 174.845 174.700 -0.106 0.000 1.063 127 T CA 0.514 62.414 62.100 -0.332 0.000 1.140 127 T CB -0.103 68.385 68.868 -0.635 0.000 0.886 127 T HN 0.715 nan 8.240 nan 0.000 0.470 128 D N 0.379 120.778 120.400 -0.002 0.000 2.723 128 D HA -0.139 4.501 4.640 -0.000 0.000 0.236 128 D C -0.051 176.197 176.300 -0.087 0.000 1.138 128 D CA 0.366 54.367 54.000 0.003 0.000 0.676 128 D CB -1.650 39.281 40.800 0.219 0.000 1.069 128 D HN 0.569 nan 8.370 nan 0.000 0.430 129 I N -0.455 120.042 120.570 -0.120 0.000 3.762 129 I HA 0.035 4.205 4.170 -0.000 0.000 0.333 129 I C 0.043 176.080 176.117 -0.135 0.000 1.566 129 I CA -0.271 60.950 61.300 -0.132 0.000 1.129 129 I CB 0.154 38.078 38.000 -0.127 0.000 1.218 129 I HN -0.147 nan 8.210 nan 0.000 0.456 130 N N 1.617 120.242 118.700 -0.125 0.000 2.499 130 N HA 0.217 4.956 4.740 -0.000 0.000 0.281 130 N C 0.020 175.411 175.510 -0.199 0.000 1.098 130 N CA 0.125 53.097 53.050 -0.130 0.000 0.979 130 N CB 1.256 39.683 38.487 -0.099 0.000 1.121 130 N HN 0.253 nan 8.380 nan 0.000 0.466 131 T N -0.365 114.038 114.554 -0.251 0.000 2.881 131 T HA 0.382 4.731 4.350 -0.000 0.000 0.278 131 T C -1.835 172.708 174.700 -0.262 0.000 0.982 131 T CA -1.655 60.173 62.100 -0.454 0.000 0.989 131 T CB 1.388 69.963 68.868 -0.488 0.000 1.058 131 T HN 0.158 nan 8.240 nan 0.000 0.529 132 P HA 0.052 nan 4.420 nan 0.000 0.226 132 P C 1.018 178.295 177.300 -0.040 0.000 1.146 132 P CA 0.859 63.931 63.100 -0.047 0.000 0.773 132 P CB -0.060 31.695 31.700 0.092 0.000 0.772 133 L N -2.322 118.870 121.223 -0.051 0.000 2.470 133 L HA 0.062 4.402 4.340 -0.000 0.000 0.219 133 L C 2.147 178.990 176.870 -0.045 0.000 1.071 133 L CA 1.253 56.073 54.840 -0.032 0.000 0.850 133 L CB -0.920 41.141 42.059 0.002 0.000 1.040 133 L HN 0.035 nan 8.230 nan 0.000 0.475 134 T N -3.872 110.645 114.554 -0.062 0.000 3.054 134 T HA 0.002 4.352 4.350 -0.000 0.000 0.259 134 T C 1.006 175.674 174.700 -0.054 0.000 1.092 134 T CA 0.200 62.266 62.100 -0.056 0.000 1.121 134 T CB -0.701 68.133 68.868 -0.057 0.000 0.912 134 T HN 0.229 nan 8.240 nan 0.000 0.489 135 T N 1.489 116.010 114.554 -0.056 0.000 2.916 135 T HA 0.300 4.649 4.350 -0.000 0.000 0.303 135 T C 0.896 175.578 174.700 -0.030 0.000 1.025 135 T CA -0.440 61.635 62.100 -0.042 0.000 1.142 135 T CB 1.187 70.037 68.868 -0.030 0.000 0.947 135 T HN 0.152 nan 8.240 nan 0.000 0.544 136 S N 1.318 117.003 115.700 -0.025 0.000 2.517 136 S HA 0.174 4.644 4.470 -0.000 0.000 0.214 136 S C 0.971 175.567 174.600 -0.006 0.000 0.991 136 S CA -0.375 57.814 58.200 -0.018 0.000 0.906 136 S CB 0.065 63.254 63.200 -0.018 0.000 0.789 136 S HN 0.949 nan 8.310 nan 0.000 0.513 137 S N 0.107 115.808 115.700 0.002 0.000 2.566 137 S HA 0.695 5.164 4.470 -0.000 0.000 0.298 137 S C 0.544 175.162 174.600 0.031 0.000 1.083 137 S CA -0.581 57.632 58.200 0.022 0.000 0.978 137 S CB 1.667 64.892 63.200 0.041 0.000 1.073 137 S HN 0.145 nan 8.310 nan 0.000 0.491 138 G N 0.876 109.703 108.800 0.044 0.000 3.314 138 G HA2 0.138 4.098 3.960 -0.000 0.000 0.238 138 G HA3 0.138 4.098 3.960 -0.000 0.000 0.238 138 G C -0.133 174.823 174.900 0.093 0.000 1.184 138 G CA -0.561 44.574 45.100 0.060 0.000 0.806 138 G HN 0.649 nan 8.290 nan 0.000 0.536 139 N N 1.081 119.848 118.700 0.112 0.000 2.420 139 N HA 0.147 4.886 4.740 -0.000 0.000 0.262 139 N C 1.162 176.799 175.510 0.211 0.000 1.144 139 N CA -0.183 52.981 53.050 0.189 0.000 0.952 139 N CB 1.978 40.642 38.487 0.294 0.000 1.081 139 N HN 0.034 nan 8.380 nan 0.000 0.480 140 L N 1.726 123.065 121.223 0.193 0.000 2.465 140 L HA -0.126 4.214 4.340 -0.000 0.000 0.224 140 L C 1.858 178.828 176.870 0.168 0.000 1.145 140 L CA 0.731 55.658 54.840 0.144 0.000 0.834 140 L CB -0.454 41.679 42.059 0.124 0.000 0.944 140 L HN 0.698 nan 8.230 nan 0.000 0.451 141 H N -2.494 116.615 119.070 0.065 0.000 2.545 141 H HA 0.019 4.574 4.556 -0.001 0.000 0.282 141 H C 1.744 177.129 175.328 0.095 0.000 1.020 141 H CA 0.714 56.814 56.048 0.087 0.000 1.243 141 H CB -0.081 29.718 29.762 0.061 0.000 1.377 141 H HN 0.147 nan 8.280 nan 0.000 0.581 142 G N -0.124 108.483 108.800 -0.322 0.000 3.393 142 G HA2 0.060 4.019 3.960 -0.000 0.000 0.255 142 G HA3 0.060 4.019 3.960 -0.000 0.000 0.255 142 G C 0.703 175.544 174.900 -0.098 0.000 1.097 142 G CA -0.279 44.639 45.100 -0.304 0.000 0.780 142 G HN 0.494 nan 8.290 nan 0.000 0.540 143 Q N -0.132 119.662 119.800 -0.010 0.000 2.140 143 Q HA 0.087 4.427 4.340 -0.000 0.000 0.227 143 Q C -1.129 174.948 176.000 0.128 0.000 0.798 143 Q CA -0.748 55.077 55.803 0.036 0.000 0.987 143 Q CB 0.946 29.747 28.738 0.106 0.000 1.161 143 Q HN 0.268 nan 8.270 nan 0.000 0.480 144 P HA -0.181 nan 4.420 nan 0.000 0.216 144 P C 1.332 178.714 177.300 0.138 0.000 1.154 144 P CA 1.328 64.535 63.100 0.179 0.000 0.865 144 P CB 0.093 31.977 31.700 0.307 0.000 0.789 145 V N -0.011 119.892 119.914 -0.018 0.000 2.970 145 V HA -0.104 4.016 4.120 -0.000 0.000 0.260 145 V C 2.740 178.793 176.094 -0.069 0.000 1.100 145 V CA 1.615 63.843 62.300 -0.121 0.000 1.122 145 V CB -1.644 29.973 31.823 -0.344 0.000 0.721 145 V HN 0.115 nan 8.190 nan 0.000 0.483 146 A N -0.619 122.153 122.820 -0.081 0.000 2.016 146 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 146 A C 1.818 179.256 177.584 -0.244 0.000 1.162 146 A CA 1.060 52.952 52.037 -0.241 0.000 0.662 146 A CB -0.486 18.207 19.000 -0.512 0.000 0.812 146 A HN 0.486 nan 8.150 nan 0.000 0.450 147 F N -0.505 119.366 119.950 -0.131 0.000 2.789 147 F HA 0.215 4.742 4.527 -0.001 0.000 0.300 147 F C 1.607 177.398 175.800 -0.015 0.000 1.132 147 F CA 0.543 58.517 58.000 -0.043 0.000 1.404 147 F CB 0.075 38.955 39.000 -0.199 0.000 1.114 147 F HN 0.093 nan 8.300 nan 0.000 0.584 148 L N -1.133 120.162 121.223 0.119 0.000 2.470 148 L HA 0.174 4.514 4.340 -0.000 0.000 0.219 148 L C 0.598 177.489 176.870 0.034 0.000 1.071 148 L CA 0.063 54.947 54.840 0.074 0.000 0.850 148 L CB 0.051 42.154 42.059 0.073 0.000 1.040 148 L HN -0.109 nan 8.230 nan 0.000 0.475 149 L N 1.016 122.248 121.223 0.016 0.000 2.410 149 L HA 0.049 4.389 4.340 -0.000 0.000 0.273 149 L C 1.237 178.110 176.870 0.005 0.000 1.152 149 L CA 0.158 55.000 54.840 0.003 0.000 0.855 149 L CB 1.068 43.120 42.059 -0.012 0.000 1.129 149 L HN 0.112 nan 8.230 nan 0.000 0.463 150 K N 1.643 122.042 120.400 -0.002 0.000 2.288 150 K HA -0.120 4.200 4.320 -0.000 0.000 0.201 150 K C 1.011 177.601 176.600 -0.017 0.000 1.048 150 K CA 1.094 57.375 56.287 -0.010 0.000 0.956 150 K CB 0.205 32.700 32.500 -0.008 0.000 0.746 150 K HN 0.538 nan 8.250 nan 0.000 0.461 151 E N -0.012 120.180 120.200 -0.013 0.000 2.489 151 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 151 E C 0.564 177.158 176.600 -0.010 0.000 1.057 151 E CA 0.253 56.643 56.400 -0.017 0.000 0.866 151 E CB 0.350 30.038 29.700 -0.020 0.000 0.916 151 E HN -0.002 nan 8.360 nan 0.000 0.500 152 L N 0.164 121.391 121.223 0.006 0.000 2.766 152 L HA 0.202 4.541 4.340 -0.000 0.000 0.242 152 L C 0.118 177.001 176.870 0.022 0.000 1.136 152 L CA -0.023 54.848 54.840 0.052 0.000 0.933 152 L CB 0.316 42.430 42.059 0.091 0.000 1.241 152 L HN -0.200 nan 8.230 nan 0.000 0.522 153 K N 0.827 121.190 120.400 -0.061 0.000 2.395 153 K HA 0.381 4.700 4.320 -0.000 0.000 0.283 153 K C 1.151 177.615 176.600 -0.225 0.000 1.068 153 K CA 1.004 57.184 56.287 -0.178 0.000 1.039 153 K CB -0.438 31.993 32.500 -0.115 0.000 0.924 153 K HN 0.267 nan 8.250 nan 0.000 0.468 154 G N 4.083 112.640 108.800 -0.405 0.000 2.132 154 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.234 154 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.234 154 G C 0.541 175.308 174.900 -0.223 0.000 0.989 154 G CA 0.240 45.155 45.100 -0.308 0.000 0.676 154 G HN 0.579 nan 8.290 nan 0.000 0.522 155 K N -0.717 119.556 120.400 -0.212 0.000 2.367 155 K HA 0.341 4.661 4.320 -0.000 0.000 0.194 155 K C 0.482 177.147 176.600 0.107 0.000 1.027 155 K CA 0.657 56.944 56.287 -0.001 0.000 1.075 155 K CB 0.214 32.773 32.500 0.099 0.000 0.845 155 K HN 0.800 nan 8.250 nan 0.000 0.529 156 F N -0.232 119.667 119.950 -0.084 0.000 2.619 156 F HA 0.538 5.065 4.527 -0.000 0.000 0.308 156 F C -2.624 173.152 175.800 -0.039 0.000 1.097 156 F CA -2.731 55.227 58.000 -0.071 0.000 0.953 156 F CB 0.157 39.077 39.000 -0.134 0.000 1.287 156 F HN -0.242 nan 8.300 nan 0.000 0.446 157 P HA 0.016 nan 4.420 nan 0.000 0.287 157 P C -0.970 176.356 177.300 0.044 0.000 1.282 157 P CA 0.047 63.204 63.100 0.095 0.000 0.804 157 P CB 0.494 32.369 31.700 0.291 0.000 1.323 158 D N -0.406 120.049 120.400 0.092 0.000 2.460 158 D HA 0.274 4.913 4.640 -0.000 0.000 0.232 158 D C -0.426 175.828 176.300 -0.077 0.000 1.079 158 D CA -0.383 53.627 54.000 0.017 0.000 0.864 158 D CB 0.914 41.693 40.800 -0.036 0.000 1.048 158 D HN -0.079 nan 8.370 nan 0.000 0.523 159 V N 4.150 124.137 119.914 0.121 0.000 2.572 159 V HA 0.098 4.218 4.120 -0.000 0.000 0.291 159 V C -1.922 174.165 176.094 -0.012 0.000 1.039 159 V CA -1.159 61.141 62.300 -0.001 0.000 1.055 159 V CB 0.712 32.871 31.823 0.561 0.000 0.969 159 V HN 0.314 nan 8.190 nan 0.000 0.482 160 P HA 0.269 nan 4.420 nan 0.000 0.264 160 P C 0.806 178.071 177.300 -0.059 0.000 1.236 160 P CA 1.031 64.046 63.100 -0.141 0.000 0.811 160 P CB 0.320 31.919 31.700 -0.170 0.000 0.840 161 G N 1.893 110.649 108.800 -0.074 0.000 2.624 161 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.190 161 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.190 161 G C 0.355 175.076 174.900 -0.298 0.000 1.008 161 G CA -0.482 44.484 45.100 -0.223 0.000 0.731 161 G HN 0.387 nan 8.290 nan 0.000 0.478 162 F N 2.683 122.649 119.950 0.027 0.000 2.647 162 F HA 0.274 4.801 4.527 -0.000 0.000 0.300 162 F C 2.301 177.914 175.800 -0.312 0.000 1.106 162 F CA 0.711 58.581 58.000 -0.217 0.000 1.313 162 F CB 0.817 39.769 39.000 -0.080 0.000 1.007 162 F HN 0.219 nan 8.300 nan 0.000 0.536 163 S N 0.832 116.540 115.700 0.014 0.000 2.419 163 S HA -0.223 4.247 4.470 -0.000 0.000 0.235 163 S C 1.889 176.509 174.600 0.033 0.000 1.019 163 S CA 1.188 59.405 58.200 0.029 0.000 0.982 163 S CB -0.955 62.287 63.200 0.070 0.000 0.789 163 S HN 0.706 nan 8.310 nan 0.000 0.490 164 W N 2.261 123.603 121.300 0.070 0.000 2.519 164 W HA 0.258 4.917 4.660 -0.000 0.000 0.266 164 W C -0.158 176.419 176.519 0.096 0.000 1.253 164 W CA -0.201 57.180 57.345 0.060 0.000 1.274 164 W CB -1.147 28.332 29.460 0.032 0.000 1.114 164 W HN 0.003 nan 8.180 nan 0.000 0.596 165 V N 3.340 122.848 119.914 -0.676 0.000 2.585 165 V HA 0.145 4.264 4.120 -0.000 0.000 0.296 165 V C 0.267 176.267 176.094 -0.157 0.000 1.035 165 V CA 0.637 62.590 62.300 -0.578 0.000 1.084 165 V CB 0.706 32.159 31.823 -0.617 0.000 0.953 165 V HN -0.011 nan 8.190 nan 0.000 0.483 166 T N 6.475 120.995 114.554 -0.057 0.000 2.864 166 T HA 0.349 4.699 4.350 -0.000 0.000 0.299 166 T C -2.574 172.131 174.700 0.009 0.000 1.011 166 T CA -1.134 60.963 62.100 -0.005 0.000 0.975 166 T CB 1.518 70.408 68.868 0.037 0.000 0.962 166 T HN 0.461 nan 8.240 nan 0.000 0.448 167 P HA 0.009 nan 4.420 nan 0.000 0.251 167 P C 0.777 178.088 177.300 0.019 0.000 1.154 167 P CA -0.020 63.086 63.100 0.011 0.000 0.805 167 P CB -0.309 31.388 31.700 -0.006 0.000 0.759 168 C N 3.378 122.698 119.300 0.032 0.000 2.696 168 C HA 0.375 4.835 4.460 -0.000 0.000 0.264 168 C C 0.988 175.992 174.990 0.024 0.000 1.288 168 C CA -0.589 58.450 59.018 0.035 0.000 1.717 168 C CB -1.630 26.142 27.740 0.054 0.000 1.893 168 C HN 0.494 nan 8.230 nan 0.000 0.577 169 I N -1.091 119.491 120.570 0.019 0.000 2.894 169 I HA 0.692 4.862 4.170 -0.000 0.000 0.302 169 I C -0.486 175.635 176.117 0.007 0.000 1.188 169 I CA -0.529 60.779 61.300 0.014 0.000 1.014 169 I CB 2.070 40.080 38.000 0.016 0.000 1.242 169 I HN 0.023 nan 8.210 nan 0.000 0.430 170 S N 2.570 118.274 115.700 0.006 0.000 2.593 170 S HA 0.705 5.175 4.470 -0.000 0.000 0.297 170 S C 1.072 175.679 174.600 0.010 0.000 1.112 170 S CA -0.209 57.993 58.200 0.003 0.000 1.043 170 S CB 1.816 65.016 63.200 -0.001 0.000 1.054 170 S HN 1.093 nan 8.310 nan 0.000 0.516 171 A N 1.301 124.126 122.820 0.008 0.000 2.054 171 A HA -0.192 4.128 4.320 -0.000 0.000 0.223 171 A C 1.906 179.529 177.584 0.064 0.000 1.169 171 A CA 2.150 54.199 52.037 0.021 0.000 0.655 171 A CB -0.897 18.109 19.000 0.009 0.000 0.812 171 A HN 0.773 nan 8.150 nan 0.000 0.462 172 K N -0.226 120.209 120.400 0.059 0.000 2.555 172 K HA -0.037 4.282 4.320 -0.000 0.000 0.193 172 K C 0.145 176.797 176.600 0.086 0.000 1.032 172 K CA 1.039 57.377 56.287 0.085 0.000 1.004 172 K CB -0.054 32.455 32.500 0.014 0.000 0.804 172 K HN 0.423 nan 8.250 nan 0.000 0.496 173 D N -0.625 119.825 120.400 0.084 0.000 2.433 173 D HA 0.133 4.772 4.640 -0.000 0.000 0.211 173 D C -0.354 176.017 176.300 0.118 0.000 1.114 173 D CA -0.000 54.050 54.000 0.083 0.000 0.837 173 D CB 0.631 41.454 40.800 0.038 0.000 0.984 173 D HN 0.209 nan 8.370 nan 0.000 0.505 174 I N 0.938 121.572 120.570 0.107 0.000 2.509 174 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 174 I C -1.365 174.762 176.117 0.017 0.000 1.020 174 I CA -0.720 60.593 61.300 0.022 0.000 1.088 174 I CB 2.036 39.959 38.000 -0.128 0.000 1.267 174 I HN -0.420 nan 8.210 nan 0.000 0.430 175 V N 7.459 127.386 119.914 0.022 0.000 2.604 175 V HA 0.423 4.543 4.120 -0.000 0.000 0.305 175 V C -1.209 174.929 176.094 0.074 0.000 1.043 175 V CA -0.469 61.875 62.300 0.073 0.000 0.888 175 V CB 1.874 33.796 31.823 0.165 0.000 0.995 175 V HN 0.526 nan 8.190 nan 0.000 0.429 176 Y N 4.683 125.103 120.300 0.200 0.000 2.341 176 Y HA 0.702 5.252 4.550 -0.000 0.000 0.337 176 Y C 0.038 176.104 175.900 0.276 0.000 1.014 176 Y CA -0.556 57.681 58.100 0.229 0.000 1.111 176 Y CB 1.674 40.220 38.460 0.143 0.000 1.194 176 Y HN 0.426 nan 8.280 nan 0.000 0.462 177 I N 1.880 122.683 120.570 0.389 0.000 2.466 177 I HA 0.557 4.727 4.170 -0.000 0.000 0.289 177 I C 0.491 176.704 176.117 0.160 0.000 1.026 177 I CA -0.546 60.903 61.300 0.248 0.000 1.078 177 I CB 2.128 40.178 38.000 0.084 0.000 1.249 177 I HN 0.790 nan 8.210 nan 0.000 0.429 178 G N 5.045 113.927 108.800 0.137 0.000 2.148 178 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.203 178 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.203 178 G C 0.009 174.934 174.900 0.042 0.000 0.993 178 G CA -0.730 44.412 45.100 0.069 0.000 0.661 178 G HN 0.460 nan 8.290 nan 0.000 0.518 179 L N 0.588 121.840 121.223 0.048 0.000 2.513 179 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 179 L C 1.699 178.533 176.870 -0.060 0.000 1.187 179 L CA 0.983 55.796 54.840 -0.046 0.000 0.895 179 L CB 0.531 42.517 42.059 -0.122 0.000 1.147 179 L HN 0.555 nan 8.230 nan 0.000 0.483 180 R N 0.717 121.153 120.500 -0.106 0.000 2.471 180 R HA 0.146 4.486 4.340 -0.000 0.000 0.326 180 R C -0.587 175.653 176.300 -0.100 0.000 0.875 180 R CA -0.315 55.732 56.100 -0.088 0.000 1.102 180 R CB 0.376 30.639 30.300 -0.063 0.000 1.749 180 R HN 0.491 nan 8.270 nan 0.000 0.487 181 D N 1.350 121.675 120.400 -0.126 0.000 2.846 181 D HA 0.198 4.838 4.640 -0.000 0.000 0.279 181 D C -1.234 175.084 176.300 0.030 0.000 1.222 181 D CA -0.210 53.769 54.000 -0.035 0.000 0.769 181 D CB 1.440 42.244 40.800 0.006 0.000 1.299 181 D HN 0.048 nan 8.370 nan 0.000 0.537 182 V N 1.425 121.315 119.914 -0.041 0.000 2.439 182 V HA 0.376 4.495 4.120 -0.000 0.000 0.282 182 V C 0.574 176.646 176.094 -0.037 0.000 1.039 182 V CA -0.796 61.474 62.300 -0.051 0.000 0.913 182 V CB 1.529 33.289 31.823 -0.104 0.000 0.983 182 V HN 0.249 nan 8.190 nan 0.000 0.460 183 D N 5.514 125.900 120.400 -0.024 0.000 2.339 183 D HA 0.233 4.873 4.640 -0.000 0.000 0.245 183 D C -1.444 174.849 176.300 -0.011 0.000 1.115 183 D CA -1.709 52.277 54.000 -0.023 0.000 0.917 183 D CB 1.435 42.219 40.800 -0.027 0.000 1.192 183 D HN 0.239 nan 8.370 nan 0.000 0.428 184 P HA -0.112 nan 4.420 nan 0.000 0.215 184 P C 1.333 178.663 177.300 0.050 0.000 1.157 184 P CA 1.532 64.635 63.100 0.004 0.000 0.874 184 P CB 0.199 31.881 31.700 -0.031 0.000 0.790 185 G N -0.080 108.727 108.800 0.012 0.000 2.418 185 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 185 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 185 G C 1.405 176.343 174.900 0.063 0.000 1.158 185 G CA 0.713 45.829 45.100 0.027 0.000 0.771 185 G HN 0.307 nan 8.290 nan 0.000 0.545 186 E N -0.612 119.595 120.200 0.012 0.000 2.106 186 E HA -0.116 4.233 4.350 -0.000 0.000 0.192 186 E C 2.162 178.737 176.600 -0.041 0.000 0.984 186 E CA 0.594 56.972 56.400 -0.038 0.000 0.806 186 E CB -0.273 29.377 29.700 -0.082 0.000 0.750 186 E HN 0.546 nan 8.360 nan 0.000 0.458 187 H N -0.259 118.759 119.070 -0.087 0.000 2.462 187 H HA -0.133 4.423 4.556 -0.000 0.000 0.292 187 H C 1.789 177.099 175.328 -0.029 0.000 1.049 187 H CA 1.078 57.058 56.048 -0.113 0.000 1.334 187 H CB 0.122 29.822 29.762 -0.104 0.000 1.404 187 H HN 0.206 nan 8.280 nan 0.000 0.544 188 Y N 1.395 121.671 120.300 -0.040 0.000 2.109 188 Y HA -0.154 4.395 4.550 -0.001 0.000 0.285 188 Y C 2.597 178.432 175.900 -0.108 0.000 1.131 188 Y CA 1.624 59.690 58.100 -0.057 0.000 1.121 188 Y CB -0.696 37.752 38.460 -0.021 0.000 0.987 188 Y HN 0.078 nan 8.280 nan 0.000 0.495 189 I N 0.771 121.298 120.570 -0.071 0.000 2.248 189 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 189 I C 2.369 178.361 176.117 -0.208 0.000 1.107 189 I CA 2.135 63.337 61.300 -0.162 0.000 1.373 189 I CB -0.599 37.361 38.000 -0.068 0.000 1.055 189 I HN 0.430 nan 8.210 nan 0.000 0.418 190 I N -2.375 118.061 120.570 -0.224 0.000 2.716 190 I HA -0.068 4.102 4.170 -0.000 0.000 0.259 190 I C 2.369 178.353 176.117 -0.222 0.000 1.172 190 I CA 0.983 62.161 61.300 -0.204 0.000 1.478 190 I CB -0.326 37.524 38.000 -0.250 0.000 1.104 190 I HN -0.022 nan 8.210 nan 0.000 0.439 191 K N 1.502 121.699 120.400 -0.338 0.000 2.044 191 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 191 K C 2.168 178.623 176.600 -0.241 0.000 1.049 191 K CA 1.816 57.939 56.287 -0.273 0.000 0.945 191 K CB -0.627 31.702 32.500 -0.285 0.000 0.724 191 K HN 0.331 nan 8.250 nan 0.000 0.440 192 T N 2.069 116.397 114.554 -0.376 0.000 2.622 192 T HA -0.134 4.215 4.350 -0.000 0.000 0.266 192 T C 1.665 176.240 174.700 -0.209 0.000 1.047 192 T CA 1.213 63.093 62.100 -0.368 0.000 1.159 192 T CB -0.167 68.333 68.868 -0.613 0.000 0.863 192 T HN -0.015 nan 8.240 nan 0.000 0.422 193 L N 0.695 121.810 121.223 -0.180 0.000 2.610 193 L HA 0.284 4.623 4.340 -0.000 0.000 0.232 193 L C 1.851 178.686 176.870 -0.059 0.000 1.149 193 L CA 0.694 55.475 54.840 -0.099 0.000 0.872 193 L CB -1.205 40.807 42.059 -0.078 0.000 0.992 193 L HN 0.514 nan 8.230 nan 0.000 0.447 194 G N 0.296 109.055 108.800 -0.069 0.000 2.305 194 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.287 194 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.287 194 G C 0.418 175.320 174.900 0.004 0.000 1.036 194 G CA 0.098 45.177 45.100 -0.035 0.000 0.887 194 G HN 0.338 nan 8.290 nan 0.000 0.505 195 I N -0.177 120.410 120.570 0.029 0.000 2.618 195 I HA 0.148 4.318 4.170 -0.000 0.000 0.284 195 I C 0.908 177.070 176.117 0.075 0.000 1.146 195 I CA -0.244 61.106 61.300 0.083 0.000 1.425 195 I CB 0.784 38.866 38.000 0.136 0.000 1.383 195 I HN 0.062 nan 8.210 nan 0.000 0.562 196 K N 7.607 127.968 120.400 -0.065 0.000 2.339 196 K HA 0.252 4.572 4.320 -0.000 0.000 0.286 196 K C -1.083 175.427 176.600 -0.149 0.000 1.050 196 K CA 0.097 56.171 56.287 -0.356 0.000 0.956 196 K CB 0.327 32.319 32.500 -0.846 0.000 0.990 196 K HN 0.411 nan 8.250 nan 0.000 0.475 197 Y N 1.165 121.251 120.300 -0.357 0.000 2.677 197 Y HA 0.705 5.254 4.550 -0.001 0.000 0.334 197 Y C -1.255 174.293 175.900 -0.586 0.000 1.154 197 Y CA -1.669 56.311 58.100 -0.200 0.000 1.070 197 Y CB 1.169 39.579 38.460 -0.084 0.000 1.294 197 Y HN 0.289 nan 8.280 nan 0.000 0.475 198 F N 1.535 121.648 119.950 0.272 0.000 3.094 198 F HA 0.431 4.957 4.527 -0.001 0.000 0.385 198 F C 0.077 175.980 175.800 0.172 0.000 1.231 198 F CA -0.736 57.349 58.000 0.142 0.000 1.207 198 F CB 1.364 40.381 39.000 0.029 0.000 1.703 198 F HN 0.737 nan 8.300 nan 0.000 0.610 199 S N 1.737 117.632 115.700 0.324 0.000 2.626 199 S HA 0.206 4.675 4.470 -0.000 0.000 0.257 199 S C 1.525 176.211 174.600 0.143 0.000 1.288 199 S CA -0.737 57.563 58.200 0.167 0.000 0.980 199 S CB 0.731 63.992 63.200 0.102 0.000 0.975 199 S HN 0.457 nan 8.310 nan 0.000 0.577 200 M N 1.185 120.833 119.600 0.080 0.000 2.202 200 M HA -0.087 4.393 4.480 -0.000 0.000 0.262 200 M C 2.523 178.864 176.300 0.067 0.000 1.063 200 M CA 2.128 57.467 55.300 0.065 0.000 1.097 200 M CB -2.446 30.177 32.600 0.037 0.000 1.382 200 M HN 1.038 nan 8.290 nan 0.000 0.413 201 T N -1.000 113.596 114.554 0.070 0.000 2.777 201 T HA -0.143 4.206 4.350 -0.000 0.000 0.266 201 T C 1.604 176.349 174.700 0.075 0.000 1.040 201 T CA 1.650 63.786 62.100 0.061 0.000 1.141 201 T CB -0.000 68.898 68.868 0.051 0.000 0.868 201 T HN 0.264 nan 8.240 nan 0.000 0.444 202 E N 0.684 120.953 120.200 0.114 0.000 2.150 202 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 202 E C 2.331 179.016 176.600 0.140 0.000 0.985 202 E CA 0.730 57.216 56.400 0.143 0.000 0.814 202 E CB -0.547 29.279 29.700 0.210 0.000 0.752 202 E HN 0.421 nan 8.360 nan 0.000 0.466 203 V N 1.558 121.544 119.914 0.120 0.000 2.358 203 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 203 V C 1.499 177.606 176.094 0.022 0.000 1.047 203 V CA 1.927 64.260 62.300 0.054 0.000 1.035 203 V CB -0.405 31.442 31.823 0.040 0.000 0.658 203 V HN 0.249 nan 8.190 nan 0.000 0.452 204 D N -0.145 120.274 120.400 0.031 0.000 2.117 204 D HA -0.175 4.464 4.640 -0.000 0.000 0.198 204 D C 2.145 178.453 176.300 0.014 0.000 0.982 204 D CA 1.308 55.319 54.000 0.017 0.000 0.828 204 D CB -0.118 40.695 40.800 0.022 0.000 0.967 204 D HN 0.406 nan 8.370 nan 0.000 0.464 205 K N 0.418 120.834 120.400 0.027 0.000 2.025 205 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 205 K C 2.119 178.729 176.600 0.016 0.000 1.049 205 K CA 0.812 57.113 56.287 0.023 0.000 0.933 205 K CB 0.067 32.588 32.500 0.034 0.000 0.714 205 K HN 0.105 nan 8.250 nan 0.000 0.438 206 L N -0.802 120.433 121.223 0.020 0.000 2.408 206 L HA 0.251 4.590 4.340 -0.000 0.000 0.215 206 L C 0.750 177.596 176.870 -0.039 0.000 1.081 206 L CA 0.179 55.019 54.840 -0.000 0.000 0.840 206 L CB 0.330 42.399 42.059 0.017 0.000 1.002 206 L HN 0.443 nan 8.230 nan 0.000 0.468 207 G N 0.391 109.159 108.800 -0.054 0.000 2.675 207 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 207 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 207 G C -0.018 174.794 174.900 -0.148 0.000 1.215 207 G CA -0.261 44.779 45.100 -0.099 0.000 0.777 207 G HN -0.037 nan 8.290 nan 0.000 0.638 208 I N 2.032 122.479 120.570 -0.206 0.000 2.361 208 I HA 0.075 4.245 4.170 -0.000 0.000 0.251 208 I C 2.590 178.572 176.117 -0.225 0.000 1.133 208 I CA 3.045 64.205 61.300 -0.233 0.000 1.413 208 I CB -0.688 37.150 38.000 -0.270 0.000 1.073 208 I HN 0.981 nan 8.210 nan 0.000 0.424 209 G N 0.004 108.628 108.800 -0.293 0.000 2.480 209 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.216 209 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.216 209 G C 1.762 176.624 174.900 -0.063 0.000 1.200 209 G CA 1.094 46.130 45.100 -0.107 0.000 0.782 209 G HN 0.312 nan 8.290 nan 0.000 0.554 210 K N 0.072 120.412 120.400 -0.099 0.000 2.152 210 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 210 K C 2.557 179.038 176.600 -0.199 0.000 1.048 210 K CA 1.063 57.292 56.287 -0.097 0.000 0.933 210 K CB -0.589 31.873 32.500 -0.063 0.000 0.721 210 K HN 0.203 nan 8.250 nan 0.000 0.447 211 V N 0.545 120.275 119.914 -0.306 0.000 2.237 211 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 211 V C 2.305 178.035 176.094 -0.607 0.000 1.046 211 V CA 1.895 63.812 62.300 -0.639 0.000 1.007 211 V CB -0.446 31.031 31.823 -0.577 0.000 0.638 211 V HN 0.333 nan 8.190 nan 0.000 0.445 212 M N -0.392 118.958 119.600 -0.418 0.000 2.086 212 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 212 M C 2.172 178.130 176.300 -0.569 0.000 1.067 212 M CA 1.728 56.676 55.300 -0.587 0.000 1.116 212 M CB -1.475 30.885 32.600 -0.400 0.000 1.348 212 M HN 0.492 nan 8.290 nan 0.000 0.407 213 E N 0.313 120.365 120.200 -0.247 0.000 2.130 213 E HA -0.237 4.112 4.350 -0.000 0.000 0.196 213 E C 1.879 178.450 176.600 -0.047 0.000 0.998 213 E CA 1.689 58.042 56.400 -0.079 0.000 0.806 213 E CB 0.104 29.791 29.700 -0.022 0.000 0.738 213 E HN 0.584 nan 8.360 nan 0.000 0.459 214 E N -1.125 119.006 120.200 -0.116 0.000 2.122 214 E HA -0.097 4.252 4.350 -0.000 0.000 0.190 214 E C 2.120 178.754 176.600 0.056 0.000 0.977 214 E CA 1.298 57.698 56.400 0.001 0.000 0.820 214 E CB 0.124 29.854 29.700 0.049 0.000 0.770 214 E HN 0.415 nan 8.360 nan 0.000 0.462 215 T N -0.849 113.630 114.554 -0.126 0.000 2.788 215 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 215 T C 1.641 176.482 174.700 0.236 0.000 1.044 215 T CA 0.762 62.884 62.100 0.037 0.000 1.139 215 T CB -0.350 68.439 68.868 -0.130 0.000 0.867 215 T HN -0.040 nan 8.240 nan 0.000 0.454 216 F N 3.097 123.094 119.950 0.077 0.000 2.051 216 F HA -0.010 4.518 4.527 0.000 0.000 0.296 216 F C 3.214 179.064 175.800 0.083 0.000 1.122 216 F CA 0.825 58.864 58.000 0.065 0.000 1.201 216 F CB -1.474 37.539 39.000 0.022 0.000 0.978 216 F HN 0.405 nan 8.300 nan 0.000 0.472 217 S N -0.504 115.368 115.700 0.286 0.000 2.383 217 S HA -0.322 4.147 4.470 -0.000 0.000 0.229 217 S C 2.003 176.712 174.600 0.182 0.000 1.030 217 S CA 1.278 59.588 58.200 0.183 0.000 1.002 217 S CB -1.756 61.530 63.200 0.144 0.000 0.829 217 S HN 0.482 nan 8.310 nan 0.000 0.467 218 Y N 1.933 122.299 120.300 0.111 0.000 2.333 218 Y HA 0.034 4.584 4.550 0.000 0.000 0.290 218 Y C 1.716 177.666 175.900 0.083 0.000 1.144 218 Y CA 1.387 59.542 58.100 0.092 0.000 1.228 218 Y CB -0.133 38.393 38.460 0.110 0.000 0.985 218 Y HN 0.258 nan 8.280 nan 0.000 0.542 219 L N -1.314 119.995 121.223 0.142 0.000 2.435 219 L HA 0.061 4.401 4.340 -0.000 0.000 0.195 219 L C 1.371 178.246 176.870 0.008 0.000 1.072 219 L CA 0.262 55.130 54.840 0.047 0.000 0.833 219 L CB -0.104 42.070 42.059 0.191 0.000 1.081 219 L HN 0.005 nan 8.230 nan 0.000 0.485 220 L N -0.172 121.082 121.223 0.050 0.000 2.685 220 L HA 0.275 4.615 4.340 -0.000 0.000 0.233 220 L C 2.091 178.962 176.870 0.002 0.000 1.173 220 L CA -0.013 54.828 54.840 0.001 0.000 0.961 220 L CB -0.692 41.345 42.059 -0.037 0.000 1.217 220 L HN 0.170 nan 8.230 nan 0.000 0.478 221 G N 2.193 110.998 108.800 0.008 0.000 2.545 221 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.217 221 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.217 221 G C 1.774 176.670 174.900 -0.008 0.000 1.218 221 G CA 1.257 46.361 45.100 0.008 0.000 0.787 221 G HN 0.569 nan 8.290 nan 0.000 0.571 222 R N -0.871 119.616 120.500 -0.023 0.000 2.257 222 R HA 0.324 4.664 4.340 -0.000 0.000 0.195 222 R C 0.872 177.157 176.300 -0.025 0.000 0.921 222 R CA 0.052 56.139 56.100 -0.022 0.000 1.069 222 R CB 0.200 30.486 30.300 -0.024 0.000 1.115 222 R HN 0.197 nan 8.270 nan 0.000 0.571 223 K N 2.238 122.619 120.400 -0.032 0.000 2.425 223 K HA 0.275 4.595 4.320 -0.000 0.000 0.259 223 K C -1.084 175.496 176.600 -0.034 0.000 0.978 223 K CA -0.486 55.782 56.287 -0.031 0.000 0.883 223 K CB 1.563 34.044 32.500 -0.032 0.000 1.110 223 K HN -0.038 nan 8.250 nan 0.000 0.436 224 K N 4.324 124.703 120.400 -0.036 0.000 2.218 224 K HA 0.263 4.582 4.320 -0.000 0.000 0.276 224 K C 0.037 176.611 176.600 -0.042 0.000 1.022 224 K CA -0.330 55.928 56.287 -0.047 0.000 0.946 224 K CB 0.972 33.438 32.500 -0.055 0.000 1.000 224 K HN 0.684 nan 8.250 nan 0.000 0.468 225 R N 1.129 121.599 120.500 -0.049 0.000 2.766 225 R HA 0.455 4.795 4.340 -0.000 0.000 0.270 225 R C -3.252 173.008 176.300 -0.067 0.000 1.035 225 R CA -2.222 53.851 56.100 -0.046 0.000 0.911 225 R CB 0.170 30.453 30.300 -0.029 0.000 1.243 225 R HN 0.246 nan 8.270 nan 0.000 0.460 226 P HA 0.223 nan 4.420 nan 0.000 0.271 226 P C -0.603 176.679 177.300 -0.031 0.000 1.218 226 P CA -0.093 62.927 63.100 -0.133 0.000 0.780 226 P CB 0.490 31.990 31.700 -0.334 0.000 0.901 227 I N 2.256 122.840 120.570 0.023 0.000 2.377 227 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 227 I C 0.159 176.398 176.117 0.202 0.000 0.987 227 I CA -0.539 60.818 61.300 0.094 0.000 1.185 227 I CB 1.113 39.141 38.000 0.047 0.000 1.341 227 I HN 0.426 nan 8.210 nan 0.000 0.455 228 H N 6.754 125.925 119.070 0.169 0.000 2.638 228 H HA 0.468 5.024 4.556 -0.000 0.000 0.317 228 H C -1.367 174.045 175.328 0.140 0.000 1.006 228 H CA -0.525 55.654 56.048 0.218 0.000 1.222 228 H CB 1.288 31.253 29.762 0.340 0.000 1.419 228 H HN 0.502 nan 8.280 nan 0.000 0.489 229 L N 4.795 125.960 121.223 -0.097 0.000 2.257 229 L HA 0.375 4.715 4.340 -0.000 0.000 0.290 229 L C -0.540 176.287 176.870 -0.071 0.000 1.044 229 L CA -0.349 54.482 54.840 -0.015 0.000 0.810 229 L CB 0.851 42.898 42.059 -0.020 0.000 1.193 229 L HN 0.526 nan 8.230 nan 0.000 0.425 230 S N 4.861 120.578 115.700 0.027 0.000 2.420 230 S HA 0.417 4.887 4.470 -0.000 0.000 0.313 230 S C -0.830 173.632 174.600 -0.230 0.000 1.079 230 S CA -0.427 57.718 58.200 -0.091 0.000 1.104 230 S CB 0.212 63.306 63.200 -0.177 0.000 0.969 230 S HN 0.433 nan 8.310 nan 0.000 0.471 231 F N 4.580 124.382 119.950 -0.246 0.000 2.361 231 F HA 0.381 4.907 4.527 -0.001 0.000 0.364 231 F C -0.022 175.665 175.800 -0.189 0.000 1.117 231 F CA -1.532 56.343 58.000 -0.208 0.000 1.071 231 F CB 0.930 39.852 39.000 -0.129 0.000 1.188 231 F HN 0.421 nan 8.300 nan 0.000 0.464 232 D N 4.737 125.189 120.400 0.087 0.000 2.280 232 D HA 0.101 4.741 4.640 -0.000 0.000 0.243 232 D C 1.063 177.587 176.300 0.374 0.000 1.129 232 D CA 0.075 54.158 54.000 0.139 0.000 0.848 232 D CB 1.832 42.646 40.800 0.023 0.000 1.107 232 D HN 0.422 nan 8.370 nan 0.000 0.471 233 V N 3.648 123.739 119.914 0.294 0.000 2.568 233 V HA -0.281 3.839 4.120 -0.000 0.000 0.253 233 V C 1.630 177.874 176.094 0.250 0.000 1.072 233 V CA 2.353 64.801 62.300 0.247 0.000 1.084 233 V CB -0.483 31.406 31.823 0.110 0.000 0.676 233 V HN 0.692 nan 8.190 nan 0.000 0.469 234 D N -0.393 120.139 120.400 0.220 0.000 2.378 234 D HA 0.003 4.643 4.640 -0.000 0.000 0.227 234 D C 1.901 178.298 176.300 0.161 0.000 1.012 234 D CA 0.980 55.099 54.000 0.198 0.000 0.905 234 D CB -0.433 40.506 40.800 0.231 0.000 0.895 234 D HN 0.342 nan 8.370 nan 0.000 0.532 235 G N 0.055 108.955 108.800 0.166 0.000 2.448 235 G HA2 0.009 3.969 3.960 -0.000 0.000 0.218 235 G HA3 0.009 3.969 3.960 -0.000 0.000 0.218 235 G C 0.773 175.743 174.900 0.117 0.000 1.135 235 G CA 0.070 45.218 45.100 0.081 0.000 0.784 235 G HN 0.276 nan 8.290 nan 0.000 0.543 236 L N 0.108 121.456 121.223 0.209 0.000 2.439 236 L HA 0.290 4.629 4.340 -0.000 0.000 0.259 236 L C 0.033 177.060 176.870 0.262 0.000 1.129 236 L CA -0.889 54.085 54.840 0.225 0.000 0.803 236 L CB 0.980 43.186 42.059 0.246 0.000 1.161 236 L HN 0.031 nan 8.230 nan 0.000 0.462 237 D N 0.885 121.511 120.400 0.378 0.000 2.443 237 D HA 0.038 4.678 4.640 -0.000 0.000 0.239 237 D C -1.713 174.726 176.300 0.232 0.000 1.136 237 D CA -0.920 53.263 54.000 0.305 0.000 0.879 237 D CB 1.209 42.215 40.800 0.342 0.000 1.195 237 D HN 0.194 nan 8.370 nan 0.000 0.443 238 P HA -0.161 nan 4.420 nan 0.000 0.220 238 P C 1.164 178.451 177.300 -0.021 0.000 1.144 238 P CA 0.396 63.531 63.100 0.058 0.000 0.800 238 P CB 0.202 31.924 31.700 0.037 0.000 0.772 239 V N -2.342 117.482 119.914 -0.150 0.000 3.141 239 V HA -0.131 3.989 4.120 -0.000 0.000 0.265 239 V C 1.313 177.149 176.094 -0.430 0.000 1.126 239 V CA 1.555 63.661 62.300 -0.323 0.000 1.141 239 V CB -0.914 30.630 31.823 -0.466 0.000 0.743 239 V HN -0.042 nan 8.190 nan 0.000 0.492 240 F N 0.344 120.326 119.950 0.053 0.000 2.419 240 F HA 0.187 4.714 4.527 -0.001 0.000 0.283 240 F C 1.601 177.443 175.800 0.070 0.000 1.044 240 F CA 0.949 58.990 58.000 0.069 0.000 1.376 240 F CB -0.301 38.785 39.000 0.143 0.000 1.131 240 F HN 0.180 nan 8.300 nan 0.000 0.585 241 T N -1.258 113.455 114.554 0.264 0.000 3.427 241 T HA 0.284 4.634 4.350 -0.000 0.000 0.306 241 T C -2.080 172.689 174.700 0.115 0.000 1.733 241 T CA -1.742 60.463 62.100 0.174 0.000 1.599 241 T CB 0.612 69.591 68.868 0.186 0.000 0.964 241 T HN -0.093 nan 8.240 nan 0.000 0.701 242 P HA 0.064 nan 4.420 nan 0.000 0.221 242 P C 0.759 178.090 177.300 0.052 0.000 1.150 242 P CA 0.410 63.541 63.100 0.051 0.000 0.800 242 P CB -0.074 31.639 31.700 0.020 0.000 0.787 243 A N 0.846 123.696 122.820 0.051 0.000 2.981 243 A HA 0.400 4.720 4.320 -0.000 0.000 0.280 243 A C 0.101 177.717 177.584 0.053 0.000 1.743 243 A CA 0.313 52.376 52.037 0.043 0.000 1.430 243 A CB -1.205 17.815 19.000 0.035 0.000 1.085 243 A HN 0.221 nan 8.150 nan 0.000 0.597 244 T N -1.469 113.121 114.554 0.060 0.000 2.843 244 T HA 0.536 4.886 4.350 -0.000 0.000 0.302 244 T C 1.261 175.999 174.700 0.064 0.000 1.232 244 T CA -0.097 62.046 62.100 0.072 0.000 1.009 244 T CB 1.441 70.372 68.868 0.106 0.000 1.254 244 T HN 0.384 nan 8.240 nan 0.000 0.504 245 G N 0.533 109.369 108.800 0.061 0.000 2.408 245 G HA2 0.122 4.082 3.960 -0.000 0.000 0.217 245 G HA3 0.122 4.082 3.960 -0.000 0.000 0.217 245 G C 0.435 175.377 174.900 0.070 0.000 1.150 245 G CA 0.570 45.696 45.100 0.043 0.000 0.776 245 G HN 0.763 nan 8.290 nan 0.000 0.542 246 T N 1.886 116.511 114.554 0.120 0.000 3.410 246 T HA 0.434 4.784 4.350 -0.000 0.000 0.328 246 T C -2.914 171.909 174.700 0.206 0.000 1.567 246 T CA -1.050 61.142 62.100 0.155 0.000 1.626 246 T CB 2.065 71.021 68.868 0.147 0.000 0.939 246 T HN -0.044 nan 8.240 nan 0.000 0.656 247 P HA 0.352 nan 4.420 nan 0.000 0.271 247 P C -0.767 176.596 177.300 0.105 0.000 1.216 247 P CA -0.352 62.819 63.100 0.117 0.000 0.771 247 P CB 0.800 32.548 31.700 0.080 0.000 0.864 248 V N 4.272 124.236 119.914 0.083 0.000 2.525 248 V HA 0.196 4.316 4.120 -0.000 0.000 0.299 248 V C 0.367 176.481 176.094 0.034 0.000 1.034 248 V CA -0.963 61.366 62.300 0.049 0.000 0.863 248 V CB 1.869 33.692 31.823 0.001 0.000 0.999 248 V HN 0.457 nan 8.190 nan 0.000 0.423 249 V N 1.957 121.888 119.914 0.028 0.000 2.999 249 V HA 0.683 4.803 4.120 -0.000 0.000 0.307 249 V C 1.094 177.203 176.094 0.025 0.000 1.084 249 V CA 0.665 62.980 62.300 0.025 0.000 1.155 249 V CB 0.417 32.249 31.823 0.015 0.000 0.975 249 V HN 1.989 nan 8.190 nan 0.000 0.490 250 G N 2.036 110.858 108.800 0.036 0.000 2.370 250 G HA2 0.107 4.067 3.960 -0.000 0.000 0.268 250 G HA3 0.107 4.067 3.960 -0.000 0.000 0.268 250 G C 0.276 175.210 174.900 0.057 0.000 1.122 250 G CA 0.115 45.241 45.100 0.043 0.000 0.963 250 G HN 1.814 nan 8.290 nan 0.000 0.500 251 G N -1.206 107.648 108.800 0.091 0.000 2.828 251 G HA2 0.761 4.720 3.960 -0.000 0.000 0.244 251 G HA3 0.761 4.720 3.960 -0.000 0.000 0.244 251 G C 0.463 175.435 174.900 0.120 0.000 1.365 251 G CA -1.192 43.966 45.100 0.097 0.000 1.041 251 G HN 0.701 nan 8.290 nan 0.000 0.560 252 L N 0.816 122.099 121.223 0.100 0.000 2.461 252 L HA 0.269 4.609 4.340 -0.000 0.000 0.272 252 L C 1.173 178.090 176.870 0.077 0.000 1.197 252 L CA -0.364 54.516 54.840 0.066 0.000 0.836 252 L CB 0.922 43.002 42.059 0.035 0.000 1.105 252 L HN 0.606 nan 8.230 nan 0.000 0.477 253 S N 0.732 116.425 115.700 -0.012 0.000 2.693 253 S HA 0.141 4.611 4.470 -0.000 0.000 0.276 253 S C 0.745 175.016 174.600 -0.547 0.000 1.192 253 S CA -0.617 57.460 58.200 -0.204 0.000 0.994 253 S CB 0.723 63.913 63.200 -0.016 0.000 1.012 253 S HN 0.568 nan 8.310 nan 0.000 0.550 254 Y N 1.674 121.144 120.300 -1.384 0.000 2.151 254 Y HA -0.179 4.370 4.550 -0.001 0.000 0.284 254 Y C 2.501 178.195 175.900 -0.343 0.000 1.166 254 Y CA 1.931 59.513 58.100 -0.864 0.000 1.163 254 Y CB -0.251 37.721 38.460 -0.814 0.000 0.974 254 Y HN 0.693 nan 8.280 nan 0.000 0.511 255 R N -0.002 120.393 120.500 -0.174 0.000 2.081 255 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 255 R C 2.211 178.456 176.300 -0.093 0.000 1.131 255 R CA 1.827 57.872 56.100 -0.092 0.000 0.960 255 R CB -0.326 29.968 30.300 -0.010 0.000 0.856 255 R HN 0.472 nan 8.270 nan 0.000 0.436 256 E N -0.351 119.789 120.200 -0.100 0.000 2.072 256 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 256 E C 2.116 178.710 176.600 -0.011 0.000 0.985 256 E CA 1.071 57.441 56.400 -0.050 0.000 0.801 256 E CB -0.161 29.505 29.700 -0.058 0.000 0.750 256 E HN 0.489 nan 8.360 nan 0.000 0.452 257 G N 1.209 109.970 108.800 -0.065 0.000 2.418 257 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 257 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 257 G C 1.557 176.431 174.900 -0.044 0.000 1.158 257 G CA 0.418 45.526 45.100 0.014 0.000 0.771 257 G HN 0.093 nan 8.290 nan 0.000 0.545 258 L N -1.146 119.967 121.223 -0.183 0.000 2.141 258 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 258 L C 2.562 179.409 176.870 -0.039 0.000 1.094 258 L CA 0.944 55.681 54.840 -0.172 0.000 0.763 258 L CB -0.408 41.499 42.059 -0.254 0.000 0.908 258 L HN 0.285 nan 8.230 nan 0.000 0.437 259 Y N 0.779 121.017 120.300 -0.104 0.000 2.200 259 Y HA -0.218 4.333 4.550 0.000 0.000 0.290 259 Y C 2.406 178.277 175.900 -0.049 0.000 1.137 259 Y CA 1.367 59.427 58.100 -0.066 0.000 1.163 259 Y CB -0.037 38.381 38.460 -0.070 0.000 0.988 259 Y HN -0.027 nan 8.280 nan 0.000 0.518 260 I N -0.248 120.379 120.570 0.095 0.000 2.069 260 I HA -0.428 3.742 4.170 -0.000 0.000 0.237 260 I C 2.595 178.704 176.117 -0.014 0.000 1.053 260 I CA 2.336 63.648 61.300 0.020 0.000 1.311 260 I CB -0.884 37.132 38.000 0.027 0.000 1.030 260 I HN 0.373 nan 8.210 nan 0.000 0.398 261 T N -1.799 112.760 114.554 0.007 0.000 2.720 261 T HA -0.229 4.120 4.350 -0.000 0.000 0.268 261 T C 1.682 176.354 174.700 -0.046 0.000 1.037 261 T CA 1.569 63.657 62.100 -0.021 0.000 1.144 261 T CB -0.598 68.234 68.868 -0.060 0.000 0.864 261 T HN 0.393 nan 8.240 nan 0.000 0.444 262 E N 0.685 120.831 120.200 -0.091 0.000 2.085 262 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 262 E C 2.550 179.115 176.600 -0.058 0.000 0.994 262 E CA 1.324 57.668 56.400 -0.093 0.000 0.801 262 E CB -0.039 29.565 29.700 -0.160 0.000 0.743 262 E HN 0.511 nan 8.360 nan 0.000 0.453 263 E N 0.337 120.450 120.200 -0.145 0.000 2.152 263 E HA -0.134 4.215 4.350 -0.000 0.000 0.192 263 E C 2.107 178.810 176.600 0.173 0.000 0.983 263 E CA 0.477 56.870 56.400 -0.011 0.000 0.818 263 E CB -0.062 29.604 29.700 -0.057 0.000 0.758 263 E HN 0.303 nan 8.360 nan 0.000 0.467 264 I N 0.559 121.231 120.570 0.171 0.000 2.208 264 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 264 I C 2.381 178.513 176.117 0.024 0.000 1.097 264 I CA 1.151 62.538 61.300 0.145 0.000 1.363 264 I CB -1.149 36.901 38.000 0.084 0.000 1.051 264 I HN 0.119 nan 8.210 nan 0.000 0.413 265 Y N 2.333 122.587 120.300 -0.077 0.000 2.097 265 Y HA -0.262 4.288 4.550 -0.001 0.000 0.282 265 Y C 2.618 178.489 175.900 -0.050 0.000 1.152 265 Y CA 1.822 59.878 58.100 -0.074 0.000 1.136 265 Y CB -0.423 37.995 38.460 -0.070 0.000 0.975 265 Y HN 0.032 nan 8.280 nan 0.000 0.498 266 K N -0.677 119.650 120.400 -0.121 0.000 2.173 266 K HA -0.230 4.089 4.320 -0.000 0.000 0.207 266 K C 2.037 178.486 176.600 -0.251 0.000 1.046 266 K CA 2.163 58.337 56.287 -0.188 0.000 0.929 266 K CB -0.453 32.015 32.500 -0.053 0.000 0.720 266 K HN 0.630 nan 8.250 nan 0.000 0.453 267 T N -3.296 111.094 114.554 -0.273 0.000 2.904 267 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 267 T C 1.603 176.146 174.700 -0.261 0.000 1.059 267 T CA 1.030 62.937 62.100 -0.322 0.000 1.137 267 T CB -0.172 68.400 68.868 -0.494 0.000 0.879 267 T HN 0.375 nan 8.240 nan 0.000 0.467 268 G N 0.821 109.460 108.800 -0.268 0.000 2.162 268 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.260 268 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.260 268 G C 0.435 175.267 174.900 -0.113 0.000 0.976 268 G CA 0.341 45.315 45.100 -0.211 0.000 0.655 268 G HN 0.528 nan 8.290 nan 0.000 0.533 269 L N -0.122 121.025 121.223 -0.126 0.000 2.628 269 L HA 0.480 4.819 4.340 -0.000 0.000 0.229 269 L C 1.240 178.086 176.870 -0.040 0.000 1.137 269 L CA -0.306 54.482 54.840 -0.087 0.000 0.909 269 L CB 0.112 42.099 42.059 -0.119 0.000 1.137 269 L HN 0.353 nan 8.230 nan 0.000 0.470 270 L N -0.585 120.623 121.223 -0.025 0.000 2.597 270 L HA 0.009 4.349 4.340 -0.000 0.000 0.271 270 L C 1.351 178.256 176.870 0.060 0.000 1.157 270 L CA 0.758 55.596 54.840 -0.004 0.000 0.928 270 L CB 0.553 42.568 42.059 -0.072 0.000 1.216 270 L HN 0.138 nan 8.230 nan 0.000 0.481 271 S N 2.468 118.223 115.700 0.091 0.000 2.539 271 S HA 0.476 4.946 4.470 -0.000 0.000 0.226 271 S C 0.473 175.113 174.600 0.067 0.000 1.054 271 S CA 0.314 58.615 58.200 0.168 0.000 0.910 271 S CB 0.128 63.466 63.200 0.230 0.000 0.818 271 S HN 0.832 nan 8.310 nan 0.000 0.490 272 G N 0.798 109.549 108.800 -0.082 0.000 2.690 272 G HA2 0.640 4.599 3.960 -0.000 0.000 0.291 272 G HA3 0.640 4.599 3.960 -0.000 0.000 0.291 272 G C -2.111 172.506 174.900 -0.472 0.000 1.403 272 G CA -0.402 44.455 45.100 -0.405 0.000 0.864 272 G HN 0.305 nan 8.290 nan 0.000 0.480 273 L N 0.872 121.837 121.223 -0.430 0.000 2.611 273 L HA 0.463 4.803 4.340 -0.000 0.000 0.260 273 L C -1.964 174.808 176.870 -0.164 0.000 0.924 273 L CA -0.641 54.012 54.840 -0.312 0.000 0.901 273 L CB 2.329 44.298 42.059 -0.151 0.000 1.369 273 L HN 0.524 nan 8.230 nan 0.000 0.415 274 D N 5.213 125.549 120.400 -0.106 0.000 2.362 274 D HA 0.514 5.154 4.640 -0.000 0.000 0.247 274 D C -0.289 176.014 176.300 0.005 0.000 1.050 274 D CA -0.217 53.780 54.000 -0.005 0.000 0.839 274 D CB 2.863 43.685 40.800 0.038 0.000 1.283 274 D HN 0.289 nan 8.370 nan 0.000 0.477 275 I N 3.326 123.901 120.570 0.008 0.000 2.595 275 I HA 0.188 4.358 4.170 -0.000 0.000 0.275 275 I C -0.169 175.962 176.117 0.024 0.000 1.092 275 I CA -0.350 60.945 61.300 -0.008 0.000 1.145 275 I CB 0.381 38.353 38.000 -0.046 0.000 1.276 275 I HN 0.158 nan 8.210 nan 0.000 0.497 276 M N 3.970 123.596 119.600 0.044 0.000 2.471 276 M HA 0.394 4.874 4.480 -0.000 0.000 0.309 276 M C 0.881 177.228 176.300 0.078 0.000 1.186 276 M CA -0.126 55.211 55.300 0.061 0.000 1.008 276 M CB 0.830 33.459 32.600 0.049 0.000 1.551 276 M HN 0.298 nan 8.290 nan 0.000 0.477 277 E N -1.116 119.134 120.200 0.084 0.000 3.070 277 E HA -0.124 4.226 4.350 -0.000 0.000 0.285 277 E C -0.874 175.768 176.600 0.070 0.000 0.972 277 E CA 0.275 56.727 56.400 0.086 0.000 0.915 277 E CB -2.265 27.508 29.700 0.121 0.000 1.466 277 E HN 0.504 nan 8.360 nan 0.000 0.432 278 V N 2.265 122.212 119.914 0.054 0.000 2.356 278 V HA 0.116 4.236 4.120 -0.000 0.000 0.258 278 V C 0.694 176.810 176.094 0.036 0.000 1.065 278 V CA -0.264 62.062 62.300 0.044 0.000 0.935 278 V CB 0.835 32.677 31.823 0.032 0.000 1.061 278 V HN 0.125 nan 8.190 nan 0.000 0.484 279 N N 7.695 126.415 118.700 0.033 0.000 2.678 279 N HA 0.321 5.061 4.740 -0.000 0.000 0.231 279 N C -1.815 173.707 175.510 0.020 0.000 1.038 279 N CA -2.123 50.939 53.050 0.021 0.000 0.932 279 N CB 1.947 40.441 38.487 0.013 0.000 1.176 279 N HN 0.220 nan 8.380 nan 0.000 0.511 280 P HA -0.104 nan 4.420 nan 0.000 0.221 280 P C 1.104 178.412 177.300 0.012 0.000 1.145 280 P CA 1.304 64.414 63.100 0.017 0.000 0.795 280 P CB 0.230 31.940 31.700 0.017 0.000 0.775 281 T N -3.940 110.619 114.554 0.009 0.000 3.113 281 T HA 0.057 4.406 4.350 -0.000 0.000 0.256 281 T C 1.210 175.913 174.700 0.005 0.000 1.131 281 T CA 0.402 62.505 62.100 0.005 0.000 1.074 281 T CB -0.894 67.974 68.868 0.000 0.000 0.944 281 T HN 0.046 nan 8.240 nan 0.000 0.516 282 L N 1.352 122.580 121.223 0.009 0.000 2.685 282 L HA 0.410 4.750 4.340 -0.000 0.000 0.233 282 L C 1.360 178.238 176.870 0.012 0.000 1.173 282 L CA -0.608 54.238 54.840 0.010 0.000 0.961 282 L CB -0.210 41.857 42.059 0.014 0.000 1.217 282 L HN 0.333 nan 8.230 nan 0.000 0.478 283 G N 0.393 109.200 108.800 0.011 0.000 2.360 283 G HA2 0.034 3.994 3.960 -0.000 0.000 0.279 283 G HA3 0.034 3.994 3.960 -0.000 0.000 0.279 283 G C 0.854 175.757 174.900 0.005 0.000 1.189 283 G CA -0.320 44.786 45.100 0.010 0.000 0.941 283 G HN 0.162 nan 8.290 nan 0.000 0.445 284 K N 1.265 121.667 120.400 0.004 0.000 2.211 284 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 284 K C 0.899 177.498 176.600 -0.001 0.000 1.047 284 K CA 1.538 57.826 56.287 0.001 0.000 0.935 284 K CB 0.004 32.503 32.500 -0.001 0.000 0.728 284 K HN 0.645 nan 8.250 nan 0.000 0.452 285 T N -4.594 109.960 114.554 -0.001 0.000 2.868 285 T HA 0.291 4.641 4.350 -0.000 0.000 0.306 285 T C -2.544 172.156 174.700 -0.000 0.000 1.224 285 T CA -1.658 60.441 62.100 -0.002 0.000 1.012 285 T CB 1.863 70.728 68.868 -0.005 0.000 1.221 285 T HN -0.288 nan 8.240 nan 0.000 0.499 286 P HA -0.063 nan 4.420 nan 0.000 0.219 286 P C 1.446 178.747 177.300 0.002 0.000 1.146 286 P CA 0.623 63.724 63.100 0.002 0.000 0.808 286 P CB 0.203 31.904 31.700 0.001 0.000 0.779 287 E N 0.371 120.570 120.200 -0.002 0.000 2.150 287 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 287 E C 1.651 178.249 176.600 -0.002 0.000 0.985 287 E CA 1.151 57.548 56.400 -0.004 0.000 0.814 287 E CB -0.181 29.514 29.700 -0.009 0.000 0.752 287 E HN 0.355 nan 8.360 nan 0.000 0.466 288 E N -0.161 120.039 120.200 -0.001 0.000 2.208 288 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 288 E C 2.129 178.737 176.600 0.014 0.000 0.988 288 E CA 0.712 57.114 56.400 0.004 0.000 0.828 288 E CB 0.293 29.995 29.700 0.002 0.000 0.763 288 E HN 0.109 nan 8.360 nan 0.000 0.478 289 V N 0.836 120.757 119.914 0.013 0.000 2.323 289 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 289 V C 2.266 178.372 176.094 0.019 0.000 1.041 289 V CA 1.928 64.239 62.300 0.017 0.000 1.025 289 V CB -0.552 31.279 31.823 0.014 0.000 0.656 289 V HN 0.272 nan 8.190 nan 0.000 0.451 290 T N -0.401 114.161 114.554 0.014 0.000 2.833 290 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 290 T C 2.028 176.739 174.700 0.019 0.000 1.054 290 T CA 1.546 63.654 62.100 0.013 0.000 1.135 290 T CB -0.224 68.648 68.868 0.007 0.000 0.869 290 T HN 0.336 nan 8.240 nan 0.000 0.466 291 R N 0.483 120.995 120.500 0.019 0.000 2.062 291 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 291 R C 2.517 178.854 176.300 0.062 0.000 1.136 291 R CA 1.794 57.911 56.100 0.028 0.000 0.948 291 R CB -0.591 29.721 30.300 0.019 0.000 0.845 291 R HN 0.306 nan 8.270 nan 0.000 0.430 292 T N 0.777 115.369 114.554 0.062 0.000 2.595 292 T HA -0.145 4.205 4.350 -0.000 0.000 0.264 292 T C 1.924 176.656 174.700 0.054 0.000 1.058 292 T CA 1.691 63.836 62.100 0.074 0.000 1.166 292 T CB -0.424 68.480 68.868 0.060 0.000 0.863 292 T HN 0.030 nan 8.240 nan 0.000 0.415 293 V N 2.562 122.498 119.914 0.037 0.000 2.278 293 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 293 V C 2.536 178.645 176.094 0.024 0.000 1.062 293 V CA 1.908 64.222 62.300 0.023 0.000 1.038 293 V CB -0.760 31.075 31.823 0.020 0.000 0.646 293 V HN 0.442 nan 8.190 nan 0.000 0.447 294 N N 0.089 118.812 118.700 0.038 0.000 2.104 294 N HA -0.167 4.572 4.740 -0.000 0.000 0.190 294 N C 2.099 177.663 175.510 0.090 0.000 1.024 294 N CA 2.196 55.276 53.050 0.050 0.000 0.853 294 N CB -0.679 37.834 38.487 0.044 0.000 1.008 294 N HN 0.728 nan 8.380 nan 0.000 0.424 295 T N -1.431 113.204 114.554 0.135 0.000 2.904 295 T HA 0.113 4.463 4.350 -0.000 0.000 0.267 295 T C 1.928 176.626 174.700 -0.004 0.000 1.059 295 T CA 1.203 63.431 62.100 0.212 0.000 1.137 295 T CB -0.216 68.880 68.868 0.381 0.000 0.879 295 T HN 0.147 nan 8.240 nan 0.000 0.467 296 A N 1.064 123.858 122.820 -0.042 0.000 1.877 296 A HA 0.074 4.393 4.320 -0.000 0.000 0.216 296 A C 2.644 180.159 177.584 -0.115 0.000 1.186 296 A CA 1.751 53.706 52.037 -0.136 0.000 0.620 296 A CB -1.160 17.788 19.000 -0.087 0.000 0.822 296 A HN 0.432 nan 8.150 nan 0.000 0.443 297 V N -0.132 119.753 119.914 -0.047 0.000 2.343 297 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 297 V C 3.044 179.113 176.094 -0.042 0.000 1.051 297 V CA 1.969 64.250 62.300 -0.032 0.000 1.036 297 V CB -1.147 30.674 31.823 -0.004 0.000 0.654 297 V HN 0.625 nan 8.190 nan 0.000 0.451 298 A N -0.554 122.249 122.820 -0.029 0.000 1.933 298 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 298 A C 2.201 179.704 177.584 -0.135 0.000 1.175 298 A CA 1.642 53.654 52.037 -0.041 0.000 0.628 298 A CB -0.468 18.558 19.000 0.043 0.000 0.814 298 A HN 0.507 nan 8.150 nan 0.000 0.444 299 L N -0.795 120.307 121.223 -0.200 0.000 2.056 299 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 299 L C 2.765 179.499 176.870 -0.226 0.000 1.078 299 L CA 1.748 56.420 54.840 -0.281 0.000 0.749 299 L CB -0.640 41.129 42.059 -0.482 0.000 0.901 299 L HN 0.344 nan 8.230 nan 0.000 0.433 300 T N -0.041 114.412 114.554 -0.169 0.000 2.821 300 T HA -0.102 4.247 4.350 -0.000 0.000 0.267 300 T C 1.923 176.608 174.700 -0.025 0.000 1.046 300 T CA 1.036 63.082 62.100 -0.091 0.000 1.139 300 T CB -0.152 68.704 68.868 -0.020 0.000 0.871 300 T HN 0.188 nan 8.240 nan 0.000 0.454 301 L N 0.774 121.977 121.223 -0.033 0.000 2.156 301 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 301 L C 2.862 179.671 176.870 -0.102 0.000 1.095 301 L CA 0.779 55.608 54.840 -0.018 0.000 0.770 301 L CB -0.604 41.440 42.059 -0.024 0.000 0.914 301 L HN 0.279 nan 8.230 nan 0.000 0.439 302 S N -0.496 115.114 115.700 -0.149 0.000 2.356 302 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 302 S C 2.142 176.589 174.600 -0.255 0.000 1.032 302 S CA 1.498 59.586 58.200 -0.187 0.000 1.005 302 S CB -0.269 62.830 63.200 -0.168 0.000 0.867 302 S HN 0.523 nan 8.310 nan 0.000 0.449 303 C N 0.661 119.773 119.300 -0.313 0.000 2.419 303 C HA 0.064 4.524 4.460 -0.000 0.000 0.281 303 C C 1.538 176.164 174.990 -0.606 0.000 1.336 303 C CA 0.266 59.013 59.018 -0.452 0.000 1.770 303 C CB -1.725 25.612 27.740 -0.671 0.000 1.929 303 C HN 0.607 nan 8.230 nan 0.000 0.509 304 F N 0.354 120.134 119.950 -0.282 0.000 2.730 304 F HA 0.407 4.934 4.527 -0.000 0.000 0.295 304 F C 1.627 177.167 175.800 -0.433 0.000 1.143 304 F CA 0.543 58.282 58.000 -0.435 0.000 1.367 304 F CB -0.439 38.199 39.000 -0.603 0.000 0.970 304 F HN 0.304 nan 8.300 nan 0.000 0.514 305 G N -0.692 107.631 108.800 -0.794 0.000 2.316 305 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.203 305 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.203 305 G C 0.433 175.045 174.900 -0.480 0.000 0.999 305 G CA -0.281 44.217 45.100 -1.003 0.000 0.649 305 G HN 0.165 nan 8.290 nan 0.000 0.489 306 T N 3.225 117.615 114.554 -0.272 0.000 2.784 306 T HA 0.453 4.803 4.350 -0.000 0.000 0.291 306 T C 0.265 174.885 174.700 -0.134 0.000 0.942 306 T CA 0.573 62.587 62.100 -0.143 0.000 1.161 306 T CB 0.790 69.606 68.868 -0.087 0.000 0.885 306 T HN 0.453 nan 8.240 nan 0.000 0.534 307 K N 2.684 123.037 120.400 -0.079 0.000 2.208 307 K HA 0.434 4.753 4.320 -0.000 0.000 0.247 307 K C 1.014 177.605 176.600 -0.015 0.000 0.953 307 K CA -1.030 55.232 56.287 -0.041 0.000 0.837 307 K CB 1.896 34.392 32.500 -0.007 0.000 1.131 307 K HN 0.351 nan 8.250 nan 0.000 0.431 308 R N 1.189 121.688 120.500 -0.002 0.000 2.193 308 R HA -0.114 4.226 4.340 -0.000 0.000 0.213 308 R C 1.619 177.929 176.300 0.018 0.000 1.055 308 R CA 1.261 57.369 56.100 0.014 0.000 0.995 308 R CB 0.077 30.392 30.300 0.026 0.000 0.893 308 R HN 0.742 nan 8.270 nan 0.000 0.459 309 E N 0.038 120.249 120.200 0.019 0.000 2.268 309 E HA 0.037 4.386 4.350 -0.000 0.000 0.195 309 E C 0.635 177.240 176.600 0.008 0.000 0.995 309 E CA 0.578 56.988 56.400 0.017 0.000 0.836 309 E CB 0.171 29.885 29.700 0.024 0.000 0.763 309 E HN 0.208 nan 8.360 nan 0.000 0.491 310 G N 0.005 108.812 108.800 0.012 0.000 2.440 310 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.684 310 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.684 310 G C -1.544 173.379 174.900 0.038 0.000 1.309 310 G CA -0.446 44.659 45.100 0.009 0.000 0.931 310 G HN 0.130 nan 8.290 nan 0.000 0.612 311 N N 0.121 118.852 118.700 0.051 0.000 2.525 311 N HA 0.768 5.507 4.740 -0.000 0.000 0.270 311 N C -1.047 174.557 175.510 0.157 0.000 1.321 311 N CA -0.245 52.865 53.050 0.101 0.000 0.797 311 N CB 2.013 40.526 38.487 0.044 0.000 1.529 311 N HN 1.096 nan 8.380 nan 0.000 0.491 312 H N -1.254 117.806 119.070 -0.017 0.000 3.121 312 H HA 0.293 4.849 4.556 -0.000 0.000 0.337 312 H C -1.323 174.080 175.328 0.124 0.000 1.198 312 H CA -0.637 55.408 56.048 -0.004 0.000 1.274 312 H CB 0.800 30.421 29.762 -0.234 0.000 1.954 312 H HN 0.145 nan 8.280 nan 0.000 0.531 313 K N 3.531 124.025 120.400 0.158 0.000 2.368 313 K HA 0.210 4.530 4.320 -0.000 0.000 0.282 313 K C -2.167 174.441 176.600 0.013 0.000 1.035 313 K CA -1.362 54.952 56.287 0.045 0.000 0.973 313 K CB 1.019 33.574 32.500 0.093 0.000 0.957 313 K HN 0.528 nan 8.250 nan 0.000 0.474 314 P HA 0.094 nan 4.420 nan 0.000 0.274 314 P C -0.810 176.497 177.300 0.011 0.000 1.256 314 P CA -0.019 63.059 63.100 -0.036 0.000 0.795 314 P CB 0.480 32.146 31.700 -0.056 0.000 1.038 315 E N -2.715 117.501 120.200 0.026 0.000 3.070 315 E HA -0.126 4.224 4.350 -0.000 0.000 0.285 315 E C -0.768 175.821 176.600 -0.017 0.000 0.972 315 E CA 0.813 57.217 56.400 0.006 0.000 0.915 315 E CB -2.475 27.220 29.700 -0.010 0.000 1.466 315 E HN 0.469 nan 8.360 nan 0.000 0.432 316 T N 0.670 115.219 114.554 -0.009 0.000 3.008 316 T HA 0.163 4.513 4.350 -0.000 0.000 0.328 316 T C -0.937 173.671 174.700 -0.152 0.000 1.020 316 T CA -0.836 61.172 62.100 -0.153 0.000 1.043 316 T CB 1.110 69.778 68.868 -0.333 0.000 1.010 316 T HN 0.064 nan 8.240 nan 0.000 0.466 317 D N 1.575 121.922 120.400 -0.087 0.000 2.358 317 D HA 0.093 4.733 4.640 -0.000 0.000 0.258 317 D C 0.206 176.474 176.300 -0.053 0.000 1.223 317 D CA -0.061 53.943 54.000 0.006 0.000 0.886 317 D CB 0.519 41.324 40.800 0.009 0.000 1.120 317 D HN 0.485 nan 8.370 nan 0.000 0.482 318 Y N 2.546 122.866 120.300 0.034 0.000 2.475 318 Y HA 0.140 4.690 4.550 -0.000 0.000 0.289 318 Y C 1.102 177.009 175.900 0.011 0.000 1.121 318 Y CA 0.067 58.181 58.100 0.024 0.000 1.257 318 Y CB 0.114 38.586 38.460 0.020 0.000 1.026 318 Y HN 0.294 nan 8.280 nan 0.000 0.555 319 L N 0.000 121.308 121.223 0.142 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 319 L CA 0.000 54.888 54.840 0.079 0.000 0.813 319 L CB 0.000 42.096 42.059 0.061 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502