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 1dnp_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTHLVWFRQD LRLHDNLALA AACRNSSARV LALYIATPRQ WATHNMSPRQ DATA SEQUENCE AELINAQLNG LQIALAEKGI PLLFREVDDF VASVEIVKQV CAENSVTHLF DATA SEQUENCE YNYQYEVNER ARDVEVERAL RNVVCEGFDD SVILPPGAVM TGNHEMYKVF DATA SEQUENCE TPFKNAWLKR LREGMPECVA APKVRSSGSI EPSPSITLNY PRQSFDTAHF DATA SEQUENCE PVEEKAAIAQ LRQFCQNGAG EYEQQRDFPA VEGTSRLSAS LATGGLSPRQ DATA SEQUENCE CLHRLLAEQP QALDGGAGSV WLNELIWREF YRHLITYHPS LCKHRPFIAW DATA SEQUENCE TDRVQWQSNP AHLQAWQEGK TGYPIVDAAM RQLNSTGWMH NRLRMITASF DATA SEQUENCE LVKDLLIDWR EGERYFMSQL IDGDLAANNG GWQWAASTGT DAAPYFRIFN DATA SEQUENCE PTTQGEKFDH EGEFIRQWLP ELRDVPGKVV HEPWKWAQKA GVTLDYPQPI DATA SEQUENCE VEHKEARVQT LAAYEAARK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.692 174.700 -0.013 0.000 1.109 1 T CA 0.000 62.127 62.100 0.045 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 2 T N 3.091 117.707 114.554 0.105 0.000 2.809 2 T HA 0.437 4.787 4.350 -0.001 0.000 0.284 2 T C -0.636 174.259 174.700 0.324 0.000 0.992 2 T CA -0.602 61.565 62.100 0.111 0.000 0.957 2 T CB 0.647 69.570 68.868 0.091 0.000 0.942 2 T HN 0.596 nan 8.240 nan 0.000 0.439 3 H N 2.198 121.390 119.070 0.203 0.000 2.556 3 H HA 0.479 5.034 4.556 -0.001 0.000 0.310 3 H C -0.634 174.839 175.328 0.242 0.000 1.057 3 H CA -1.004 55.219 56.048 0.293 0.000 1.264 3 H CB 1.320 31.211 29.762 0.215 0.000 1.404 3 H HN 0.237 nan 8.280 nan 0.000 0.462 4 L N 4.998 126.457 121.223 0.394 0.000 2.282 4 L HA 0.298 4.637 4.340 -0.001 0.000 0.288 4 L C -1.015 176.055 176.870 0.333 0.000 1.033 4 L CA -0.627 54.382 54.840 0.282 0.000 0.807 4 L CB 1.247 43.413 42.059 0.178 0.000 1.209 4 L HN 0.365 nan 8.230 nan 0.000 0.423 5 V N 5.125 125.202 119.914 0.272 0.000 2.328 5 V HA 0.198 4.317 4.120 -0.001 0.000 0.278 5 V C -0.866 175.399 176.094 0.284 0.000 1.021 5 V CA -0.479 61.943 62.300 0.203 0.000 0.838 5 V CB 0.935 32.767 31.823 0.016 0.000 0.999 5 V HN 0.818 nan 8.190 nan 0.000 0.447 6 W N 7.540 128.887 121.300 0.080 0.000 2.367 6 W HA 0.559 5.218 4.660 -0.001 0.000 0.329 6 W C -0.599 175.984 176.519 0.107 0.000 1.066 6 W CA -2.037 55.376 57.345 0.113 0.000 1.435 6 W CB 0.179 29.670 29.460 0.052 0.000 1.296 6 W HN 0.409 nan 8.180 nan 0.000 0.401 7 F N 5.476 125.673 119.950 0.411 0.000 2.406 7 F HA 0.351 4.877 4.527 -0.001 0.000 0.327 7 F C 1.132 177.043 175.800 0.186 0.000 1.153 7 F CA 0.420 58.585 58.000 0.274 0.000 1.218 7 F CB 0.842 40.065 39.000 0.372 0.000 1.215 7 F HN 0.303 nan 8.300 nan 0.000 0.570 8 R N -0.499 120.217 120.500 0.360 0.000 2.969 8 R HA 0.168 4.508 4.340 -0.001 0.000 0.094 8 R C -0.749 175.734 176.300 0.304 0.000 0.687 8 R CA -0.659 55.590 56.100 0.248 0.000 0.508 8 R CB -0.017 30.220 30.300 -0.105 0.000 0.445 8 R HN 0.304 nan 8.270 nan 0.000 0.332 9 Q N 2.457 122.347 119.800 0.149 0.000 3.122 9 Q HA 0.172 4.511 4.340 -0.001 0.000 0.360 9 Q C -1.037 175.035 176.000 0.121 0.000 1.300 9 Q CA 0.317 56.192 55.803 0.121 0.000 0.982 9 Q CB 0.551 29.328 28.738 0.066 0.000 1.534 9 Q HN 0.503 nan 8.270 nan 0.000 0.474 10 D N -1.581 118.933 120.400 0.191 0.000 3.484 10 D HA 0.040 4.679 4.640 -0.001 0.000 0.315 10 D C -0.242 176.250 176.300 0.320 0.000 1.516 10 D CA -0.292 53.831 54.000 0.206 0.000 0.755 10 D CB -0.776 40.120 40.800 0.160 0.000 1.306 10 D HN 0.121 nan 8.370 nan 0.000 0.615 11 L N 1.702 123.045 121.223 0.200 0.000 2.388 11 L HA 0.279 4.618 4.340 -0.001 0.000 0.252 11 L C 0.473 177.381 176.870 0.063 0.000 1.357 11 L CA 0.208 55.089 54.840 0.068 0.000 1.214 11 L CB -0.832 41.173 42.059 -0.089 0.000 1.392 11 L HN 0.213 nan 8.230 nan 0.000 0.432 12 R N 0.415 121.019 120.500 0.174 0.000 2.680 12 R HA 0.463 4.802 4.340 -0.001 0.000 0.269 12 R C -0.352 176.061 176.300 0.187 0.000 1.026 12 R CA -1.018 55.171 56.100 0.148 0.000 0.889 12 R CB 1.222 31.615 30.300 0.155 0.000 1.241 12 R HN 0.062 nan 8.270 nan 0.000 0.463 13 L N 0.058 121.337 121.223 0.093 0.000 2.202 13 L HA 0.184 4.524 4.340 -0.001 0.000 0.205 13 L C 0.530 177.353 176.870 -0.079 0.000 1.083 13 L CA 0.245 55.080 54.840 -0.008 0.000 0.790 13 L CB -0.085 41.880 42.059 -0.157 0.000 0.942 13 L HN 0.548 nan 8.230 nan 0.000 0.452 14 H N 1.243 120.341 119.070 0.046 0.000 2.803 14 H HA -0.029 4.527 4.556 -0.001 0.000 0.330 14 H C -0.208 175.132 175.328 0.020 0.000 1.057 14 H CA 0.135 56.198 56.048 0.026 0.000 1.458 14 H CB 0.788 30.567 29.762 0.029 0.000 1.470 14 H HN 0.064 nan 8.280 nan 0.000 0.560 15 D N 2.253 122.722 120.400 0.116 0.000 2.735 15 D HA -0.230 4.409 4.640 -0.001 0.000 0.235 15 D C -0.626 175.691 176.300 0.029 0.000 1.175 15 D CA 0.468 54.500 54.000 0.053 0.000 0.683 15 D CB -1.015 39.826 40.800 0.069 0.000 1.008 15 D HN 0.532 nan 8.370 nan 0.000 0.416 16 N N 1.421 120.108 118.700 -0.021 0.000 2.518 16 N HA 0.203 4.942 4.740 -0.001 0.000 0.254 16 N C 1.430 176.832 175.510 -0.180 0.000 0.979 16 N CA -0.649 52.366 53.050 -0.059 0.000 0.930 16 N CB 0.795 39.267 38.487 -0.024 0.000 1.152 16 N HN 0.214 nan 8.380 nan 0.000 0.505 17 L N 2.192 123.284 121.223 -0.219 0.000 1.989 17 L HA -0.178 4.162 4.340 -0.001 0.000 0.211 17 L C 2.279 178.632 176.870 -0.861 0.000 1.071 17 L CA 1.798 56.369 54.840 -0.449 0.000 0.749 17 L CB -0.591 41.265 42.059 -0.338 0.000 0.890 17 L HN 0.539 nan 8.230 nan 0.000 0.431 18 A N -0.168 122.213 122.820 -0.731 0.000 1.933 18 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 18 A C 2.210 179.515 177.584 -0.465 0.000 1.175 18 A CA 1.608 53.273 52.037 -0.620 0.000 0.628 18 A CB -0.579 18.348 19.000 -0.123 0.000 0.814 18 A HN 0.339 nan 8.150 nan 0.000 0.444 19 L N -0.287 120.698 121.223 -0.396 0.000 2.005 19 L HA 0.020 4.360 4.340 -0.001 0.000 0.207 19 L C 2.681 179.369 176.870 -0.304 0.000 1.072 19 L CA 2.232 56.888 54.840 -0.307 0.000 0.744 19 L CB -0.900 41.043 42.059 -0.193 0.000 0.895 19 L HN 0.309 nan 8.230 nan 0.000 0.433 20 A N -0.351 122.292 122.820 -0.296 0.000 1.908 20 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 20 A C 2.425 179.817 177.584 -0.320 0.000 1.181 20 A CA 1.943 53.827 52.037 -0.255 0.000 0.627 20 A CB -1.236 17.635 19.000 -0.215 0.000 0.818 20 A HN 0.603 nan 8.150 nan 0.000 0.445 21 A N -0.450 122.089 122.820 -0.469 0.000 1.969 21 A HA 0.223 4.542 4.320 -0.001 0.000 0.218 21 A C 2.408 179.524 177.584 -0.780 0.000 1.169 21 A CA 1.852 53.598 52.037 -0.485 0.000 0.635 21 A CB -0.757 17.955 19.000 -0.480 0.000 0.810 21 A HN 1.011 nan 8.150 nan 0.000 0.445 22 A N -1.318 120.904 122.820 -0.998 0.000 1.970 22 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 22 A C 1.971 179.356 177.584 -0.332 0.000 1.170 22 A CA 1.449 52.825 52.037 -1.102 0.000 0.645 22 A CB -0.887 17.677 19.000 -0.727 0.000 0.816 22 A HN 0.595 nan 8.150 nan 0.000 0.447 23 C N -0.959 118.193 119.300 -0.247 0.000 2.626 23 C HA 0.208 4.667 4.460 -0.001 0.000 0.266 23 C C 2.407 177.345 174.990 -0.087 0.000 1.317 23 C CA -0.019 58.933 59.018 -0.110 0.000 1.716 23 C CB -1.529 26.153 27.740 -0.097 0.000 1.819 23 C HN 0.627 nan 8.230 nan 0.000 0.578 24 R N 2.039 122.471 120.500 -0.113 0.000 2.081 24 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 24 R C 0.980 177.265 176.300 -0.024 0.000 1.131 24 R CA 1.002 57.062 56.100 -0.066 0.000 0.960 24 R CB -0.286 29.974 30.300 -0.065 0.000 0.856 24 R HN 0.604 nan 8.270 nan 0.000 0.436 25 N N 0.902 119.608 118.700 0.010 0.000 2.549 25 N HA -0.043 4.696 4.740 -0.001 0.000 0.267 25 N C 0.689 176.188 175.510 -0.019 0.000 1.182 25 N CA -0.104 52.959 53.050 0.022 0.000 1.019 25 N CB 0.645 39.191 38.487 0.098 0.000 1.380 25 N HN 0.179 nan 8.380 nan 0.000 0.505 26 S N 1.050 116.736 115.700 -0.022 0.000 2.528 26 S HA -0.160 4.309 4.470 -0.001 0.000 0.244 26 S C 1.506 176.084 174.600 -0.036 0.000 0.982 26 S CA 1.068 59.251 58.200 -0.029 0.000 0.953 26 S CB -0.201 62.986 63.200 -0.021 0.000 0.754 26 S HN 0.564 nan 8.310 nan 0.000 0.529 27 S N 0.137 115.810 115.700 -0.044 0.000 2.540 27 S HA 0.643 5.113 4.470 -0.001 0.000 0.218 27 S C 0.553 175.102 174.600 -0.085 0.000 0.977 27 S CA -0.147 58.024 58.200 -0.048 0.000 0.918 27 S CB -0.051 63.131 63.200 -0.030 0.000 0.806 27 S HN 0.715 nan 8.310 nan 0.000 0.496 28 A N 1.912 124.642 122.820 -0.150 0.000 2.316 28 A HA 0.640 4.959 4.320 -0.001 0.000 0.284 28 A C 0.224 177.692 177.584 -0.194 0.000 1.115 28 A CA -0.802 51.059 52.037 -0.293 0.000 0.812 28 A CB 0.426 18.965 19.000 -0.770 0.000 1.064 28 A HN 0.534 nan 8.150 nan 0.000 0.489 29 R N 1.825 122.237 120.500 -0.147 0.000 2.298 29 R HA 0.455 4.795 4.340 -0.001 0.000 0.310 29 R C -1.349 174.946 176.300 -0.009 0.000 1.068 29 R CA -0.135 55.936 56.100 -0.049 0.000 0.957 29 R CB 0.403 30.696 30.300 -0.011 0.000 1.003 29 R HN 0.453 nan 8.270 nan 0.000 0.454 30 V N 6.607 126.539 119.914 0.029 0.000 2.398 30 V HA 0.387 4.507 4.120 -0.001 0.000 0.286 30 V C -0.592 175.566 176.094 0.106 0.000 1.026 30 V CA -0.782 61.571 62.300 0.089 0.000 0.868 30 V CB 1.394 33.258 31.823 0.068 0.000 0.982 30 V HN 0.595 nan 8.190 nan 0.000 0.443 31 L N 3.934 125.244 121.223 0.146 0.000 2.370 31 L HA 0.917 5.257 4.340 -0.001 0.000 0.266 31 L C 0.085 177.077 176.870 0.203 0.000 1.002 31 L CA -0.358 54.572 54.840 0.150 0.000 0.818 31 L CB 2.026 44.162 42.059 0.128 0.000 1.325 31 L HN 0.764 nan 8.230 nan 0.000 0.418 32 A N 2.678 125.641 122.820 0.238 0.000 2.355 32 A HA 0.848 5.167 4.320 -0.001 0.000 0.317 32 A C -1.574 176.216 177.584 0.343 0.000 1.094 32 A CA -0.453 51.804 52.037 0.366 0.000 0.764 32 A CB 1.445 20.739 19.000 0.489 0.000 1.230 32 A HN 0.592 nan 8.150 nan 0.000 0.448 33 L N 1.513 122.985 121.223 0.414 0.000 2.362 33 L HA 0.801 5.140 4.340 -0.001 0.000 0.271 33 L C -1.602 175.595 176.870 0.544 0.000 1.002 33 L CA -0.530 54.510 54.840 0.333 0.000 0.818 33 L CB 1.845 43.968 42.059 0.107 0.000 1.298 33 L HN 0.668 nan 8.230 nan 0.000 0.420 34 Y N 5.172 125.668 120.300 0.326 0.000 2.332 34 Y HA 0.635 5.184 4.550 -0.001 0.000 0.325 34 Y C -1.337 174.697 175.900 0.223 0.000 1.054 34 Y CA -0.906 57.431 58.100 0.395 0.000 1.119 34 Y CB 1.291 39.993 38.460 0.403 0.000 1.168 34 Y HN 0.531 nan 8.280 nan 0.000 0.439 35 I N 6.137 126.475 120.570 -0.386 0.000 2.330 35 I HA 0.590 4.760 4.170 -0.001 0.000 0.289 35 I C -0.012 175.836 176.117 -0.449 0.000 1.001 35 I CA -0.905 60.169 61.300 -0.377 0.000 1.193 35 I CB 1.398 39.305 38.000 -0.155 0.000 1.345 35 I HN 0.771 nan 8.210 nan 0.000 0.461 36 A N 4.244 126.861 122.820 -0.338 0.000 2.328 36 A HA 0.576 4.895 4.320 -0.001 0.000 0.284 36 A C 0.441 177.690 177.584 -0.559 0.000 1.160 36 A CA -0.315 51.597 52.037 -0.207 0.000 0.818 36 A CB 0.114 19.283 19.000 0.282 0.000 1.087 36 A HN 0.763 nan 8.150 nan 0.000 0.504 37 T N 1.085 114.935 114.554 -1.173 0.000 3.401 37 T HA 0.446 4.795 4.350 -0.001 0.000 0.341 37 T C -2.374 171.543 174.700 -1.305 0.000 1.674 37 T CA -1.387 60.142 62.100 -0.953 0.000 1.600 37 T CB 0.859 69.374 68.868 -0.589 0.000 0.974 37 T HN 0.316 nan 8.240 nan 0.000 0.672 38 P HA -0.103 nan 4.420 nan 0.000 0.217 38 P C 1.487 178.834 177.300 0.078 0.000 1.148 38 P CA 0.805 63.845 63.100 -0.101 0.000 0.828 38 P CB 0.201 31.980 31.700 0.132 0.000 0.783 39 R N -0.762 119.664 120.500 -0.123 0.000 2.161 39 R HA -0.054 4.286 4.340 -0.001 0.000 0.213 39 R C 2.335 178.527 176.300 -0.180 0.000 1.055 39 R CA 0.864 56.916 56.100 -0.081 0.000 0.996 39 R CB -0.264 29.973 30.300 -0.104 0.000 0.901 39 R HN 0.032 nan 8.270 nan 0.000 0.456 40 Q N -0.773 118.792 119.800 -0.393 0.000 2.187 40 Q HA -0.101 4.239 4.340 -0.001 0.000 0.199 40 Q C 1.124 176.832 176.000 -0.486 0.000 0.957 40 Q CA 1.319 56.736 55.803 -0.643 0.000 0.857 40 Q CB -0.002 28.098 28.738 -1.063 0.000 0.929 40 Q HN 0.312 nan 8.270 nan 0.000 0.453 41 W N 0.152 121.268 121.300 -0.306 0.000 2.358 41 W HA 0.062 4.721 4.660 -0.001 0.000 0.303 41 W C 2.257 178.790 176.519 0.022 0.000 1.208 41 W CA 0.965 58.187 57.345 -0.205 0.000 1.274 41 W CB -1.246 27.951 29.460 -0.440 0.000 1.138 41 W HN 0.332 nan 8.180 nan 0.000 0.515 42 A N 0.128 123.214 122.820 0.444 0.000 1.902 42 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 42 A C 2.024 179.709 177.584 0.168 0.000 1.181 42 A CA 2.582 54.839 52.037 0.367 0.000 0.623 42 A CB -1.213 17.930 19.000 0.239 0.000 0.818 42 A HN 0.221 nan 8.150 nan 0.000 0.443 43 T N -0.638 113.943 114.554 0.044 0.000 2.788 43 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 43 T C 1.369 176.160 174.700 0.151 0.000 1.044 43 T CA 1.672 63.784 62.100 0.019 0.000 1.139 43 T CB -0.481 68.318 68.868 -0.115 0.000 0.867 43 T HN 0.764 nan 8.240 nan 0.000 0.454 44 H N 0.740 119.860 119.070 0.083 0.000 2.533 44 H HA 0.193 4.748 4.556 -0.001 0.000 0.271 44 H C 0.414 175.796 175.328 0.091 0.000 1.000 44 H CA -0.493 55.605 56.048 0.082 0.000 1.149 44 H CB -0.080 29.736 29.762 0.090 0.000 1.375 44 H HN 0.340 nan 8.280 nan 0.000 0.582 45 N N 0.580 119.412 118.700 0.220 0.000 2.747 45 N HA -0.203 4.537 4.740 -0.001 0.000 0.249 45 N C -0.177 175.424 175.510 0.152 0.000 1.107 45 N CA 0.233 53.382 53.050 0.164 0.000 0.707 45 N CB -0.888 37.665 38.487 0.109 0.000 1.054 45 N HN 0.429 nan 8.380 nan 0.000 0.555 46 M N 0.831 120.543 119.600 0.186 0.000 2.260 46 M HA 0.039 4.519 4.480 -0.001 0.000 0.348 46 M C 0.527 176.915 176.300 0.147 0.000 1.342 46 M CA 0.442 55.786 55.300 0.073 0.000 1.040 46 M CB 0.487 32.995 32.600 -0.153 0.000 1.810 46 M HN 0.223 nan 8.290 nan 0.000 0.453 47 S N 6.379 122.101 115.700 0.037 0.000 2.562 47 S HA 0.244 4.713 4.470 -0.001 0.000 0.281 47 S C -1.516 173.139 174.600 0.092 0.000 1.333 47 S CA -1.370 56.848 58.200 0.030 0.000 1.052 47 S CB 0.721 63.882 63.200 -0.065 0.000 0.884 47 S HN 0.649 nan 8.310 nan 0.000 0.506 48 P HA -0.099 nan 4.420 nan 0.000 0.218 48 P C 1.050 178.419 177.300 0.114 0.000 1.149 48 P CA 1.070 64.264 63.100 0.157 0.000 0.817 48 P CB 0.093 31.851 31.700 0.097 0.000 0.785 49 R N -0.099 120.435 120.500 0.058 0.000 2.115 49 R HA -0.095 4.244 4.340 -0.001 0.000 0.230 49 R C 2.651 178.903 176.300 -0.081 0.000 1.111 49 R CA 1.160 57.300 56.100 0.067 0.000 0.976 49 R CB -0.496 29.802 30.300 -0.004 0.000 0.870 49 R HN 0.293 nan 8.270 nan 0.000 0.445 50 Q N 0.390 120.102 119.800 -0.146 0.000 2.123 50 Q HA -0.066 4.274 4.340 -0.001 0.000 0.199 50 Q C 2.015 177.916 176.000 -0.165 0.000 0.966 50 Q CA 1.245 56.917 55.803 -0.218 0.000 0.845 50 Q CB 0.009 28.617 28.738 -0.217 0.000 0.907 50 Q HN 0.327 nan 8.270 nan 0.000 0.439 51 A N 0.732 123.482 122.820 -0.117 0.000 1.940 51 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 51 A C 1.853 179.441 177.584 0.007 0.000 1.176 51 A CA 1.861 53.822 52.037 -0.126 0.000 0.631 51 A CB -0.602 18.443 19.000 0.075 0.000 0.814 51 A HN 0.510 nan 8.150 nan 0.000 0.446 52 E N -0.322 119.939 120.200 0.101 0.000 2.072 52 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 52 E C 1.783 178.522 176.600 0.233 0.000 0.985 52 E CA 1.180 57.695 56.400 0.191 0.000 0.801 52 E CB -0.387 29.491 29.700 0.298 0.000 0.750 52 E HN 0.415 nan 8.360 nan 0.000 0.452 53 L N 0.529 121.869 121.223 0.194 0.000 2.017 53 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 53 L C 2.161 179.051 176.870 0.033 0.000 1.073 53 L CA 1.769 56.682 54.840 0.121 0.000 0.745 53 L CB -0.585 41.332 42.059 -0.236 0.000 0.894 53 L HN 0.288 nan 8.230 nan 0.000 0.432 54 I N -0.215 120.324 120.570 -0.052 0.000 2.163 54 I HA -0.354 3.815 4.170 -0.001 0.000 0.243 54 I C 2.374 178.451 176.117 -0.067 0.000 1.085 54 I CA 1.944 63.194 61.300 -0.084 0.000 1.347 54 I CB -0.547 37.360 38.000 -0.155 0.000 1.044 54 I HN 0.509 nan 8.210 nan 0.000 0.408 55 N N 0.622 119.311 118.700 -0.019 0.000 2.104 55 N HA -0.190 4.550 4.740 -0.001 0.000 0.190 55 N C 1.914 177.404 175.510 -0.034 0.000 1.024 55 N CA 1.216 54.258 53.050 -0.012 0.000 0.853 55 N CB 0.002 38.512 38.487 0.039 0.000 1.008 55 N HN 0.338 nan 8.380 nan 0.000 0.424 56 A N 0.344 123.170 122.820 0.011 0.000 1.930 56 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 56 A C 2.038 179.612 177.584 -0.017 0.000 1.175 56 A CA 1.078 53.121 52.037 0.011 0.000 0.627 56 A CB -0.401 18.642 19.000 0.071 0.000 0.815 56 A HN 0.436 nan 8.150 nan 0.000 0.443 57 Q N -1.149 118.636 119.800 -0.026 0.000 2.123 57 Q HA -0.050 4.290 4.340 -0.001 0.000 0.199 57 Q C 2.014 177.937 176.000 -0.128 0.000 0.966 57 Q CA 1.103 56.874 55.803 -0.053 0.000 0.845 57 Q CB -0.251 28.460 28.738 -0.044 0.000 0.907 57 Q HN 0.554 nan 8.270 nan 0.000 0.439 58 L N 1.356 122.469 121.223 -0.183 0.000 2.046 58 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 58 L C 1.547 178.289 176.870 -0.212 0.000 1.077 58 L CA 1.746 56.414 54.840 -0.286 0.000 0.747 58 L CB -0.449 41.400 42.059 -0.350 0.000 0.896 58 L HN 0.152 nan 8.230 nan 0.000 0.432 59 N N -0.078 118.533 118.700 -0.148 0.000 2.171 59 N HA -0.075 4.665 4.740 -0.001 0.000 0.184 59 N C 1.789 177.244 175.510 -0.092 0.000 1.021 59 N CA 1.349 54.331 53.050 -0.115 0.000 0.854 59 N CB -0.784 37.651 38.487 -0.086 0.000 0.994 59 N HN 0.509 nan 8.380 nan 0.000 0.426 60 G N 1.081 109.833 108.800 -0.080 0.000 2.422 60 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.218 60 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.218 60 G C 1.608 176.464 174.900 -0.073 0.000 1.140 60 G CA 0.386 45.451 45.100 -0.058 0.000 0.775 60 G HN 0.249 nan 8.290 nan 0.000 0.545 61 L N 0.174 121.324 121.223 -0.121 0.000 2.044 61 L HA 0.069 4.409 4.340 -0.001 0.000 0.205 61 L C 2.796 179.575 176.870 -0.152 0.000 1.075 61 L CA 2.357 57.098 54.840 -0.166 0.000 0.747 61 L CB -0.591 41.288 42.059 -0.300 0.000 0.903 61 L HN 0.363 nan 8.230 nan 0.000 0.435 62 Q N -0.682 119.030 119.800 -0.145 0.000 2.112 62 Q HA -0.261 4.078 4.340 -0.001 0.000 0.206 62 Q C 2.125 178.091 176.000 -0.056 0.000 0.987 62 Q CA 2.404 58.151 55.803 -0.094 0.000 0.858 62 Q CB -0.168 28.521 28.738 -0.081 0.000 0.905 62 Q HN 0.545 nan 8.270 nan 0.000 0.420 63 I N 0.546 121.083 120.570 -0.054 0.000 2.252 63 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 63 I C 2.235 178.335 176.117 -0.028 0.000 1.102 63 I CA 1.431 62.711 61.300 -0.034 0.000 1.385 63 I CB -0.774 37.207 38.000 -0.031 0.000 1.064 63 I HN 0.288 nan 8.210 nan 0.000 0.414 64 A N -0.169 122.630 122.820 -0.036 0.000 1.929 64 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 64 A C 2.313 179.883 177.584 -0.023 0.000 1.176 64 A CA 1.145 53.165 52.037 -0.027 0.000 0.628 64 A CB -0.810 18.173 19.000 -0.029 0.000 0.816 64 A HN 0.373 nan 8.150 nan 0.000 0.444 65 L N -0.727 120.480 121.223 -0.028 0.000 2.083 65 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 65 L C 3.102 179.977 176.870 0.009 0.000 1.083 65 L CA 0.968 55.808 54.840 -0.000 0.000 0.752 65 L CB -0.528 41.532 42.059 0.001 0.000 0.899 65 L HN 0.453 nan 8.230 nan 0.000 0.433 66 A N 0.127 122.948 122.820 0.001 0.000 1.908 66 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 66 A C 2.123 179.709 177.584 0.004 0.000 1.181 66 A CA 1.800 53.841 52.037 0.006 0.000 0.627 66 A CB -0.469 18.532 19.000 0.002 0.000 0.818 66 A HN 0.480 nan 8.150 nan 0.000 0.445 67 E N -0.720 119.479 120.200 -0.001 0.000 2.153 67 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 67 E C 1.535 178.134 176.600 -0.002 0.000 0.988 67 E CA 1.182 57.581 56.400 -0.002 0.000 0.811 67 E CB -0.082 29.615 29.700 -0.005 0.000 0.746 67 E HN 0.302 nan 8.360 nan 0.000 0.466 68 K N -0.506 119.893 120.400 -0.002 0.000 2.487 68 K HA 0.051 4.370 4.320 -0.001 0.000 0.192 68 K C 0.851 177.454 176.600 0.005 0.000 1.027 68 K CA 0.630 56.915 56.287 -0.002 0.000 1.054 68 K CB 0.304 32.802 32.500 -0.004 0.000 0.824 68 K HN 0.249 nan 8.250 nan 0.000 0.510 69 G N 0.696 109.502 108.800 0.010 0.000 2.136 69 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.242 69 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.242 69 G C -0.034 174.881 174.900 0.026 0.000 0.989 69 G CA 0.133 45.242 45.100 0.015 0.000 0.682 69 G HN 0.262 nan 8.290 nan 0.000 0.522 70 I N 2.395 122.986 120.570 0.036 0.000 2.354 70 I HA 0.394 4.563 4.170 -0.001 0.000 0.292 70 I C -1.914 174.243 176.117 0.066 0.000 0.989 70 I CA -2.495 58.841 61.300 0.060 0.000 1.188 70 I CB 2.184 40.234 38.000 0.083 0.000 1.342 70 I HN -0.077 nan 8.210 nan 0.000 0.457 71 P HA 0.271 nan 4.420 nan 0.000 0.292 71 P C -1.176 176.190 177.300 0.110 0.000 1.283 71 P CA -0.639 62.507 63.100 0.077 0.000 0.835 71 P CB 2.294 34.035 31.700 0.068 0.000 1.017 72 L N 4.185 125.472 121.223 0.107 0.000 2.272 72 L HA 0.346 4.685 4.340 -0.001 0.000 0.289 72 L C -0.536 176.437 176.870 0.172 0.000 1.032 72 L CA -0.528 54.402 54.840 0.151 0.000 0.810 72 L CB 0.445 42.572 42.059 0.112 0.000 1.205 72 L HN 0.223 nan 8.230 nan 0.000 0.422 73 L N 6.029 127.365 121.223 0.188 0.000 2.259 73 L HA 0.316 4.655 4.340 -0.001 0.000 0.288 73 L C -0.555 176.447 176.870 0.220 0.000 1.051 73 L CA -0.342 54.596 54.840 0.163 0.000 0.824 73 L CB 0.421 42.538 42.059 0.098 0.000 1.206 73 L HN 0.518 nan 8.230 nan 0.000 0.429 74 F N 5.027 125.048 119.950 0.118 0.000 2.394 74 F HA 0.555 5.081 4.527 -0.001 0.000 0.340 74 F C 0.016 175.874 175.800 0.097 0.000 1.105 74 F CA -0.264 57.827 58.000 0.153 0.000 1.124 74 F CB 0.576 39.673 39.000 0.161 0.000 1.145 74 F HN 0.373 nan 8.300 nan 0.000 0.505 75 R N 4.031 123.924 120.500 -1.011 0.000 2.771 75 R HA 0.338 4.677 4.340 -0.001 0.000 0.274 75 R C -1.526 174.152 176.300 -1.037 0.000 0.987 75 R CA -0.908 54.732 56.100 -0.767 0.000 0.908 75 R CB 1.917 31.986 30.300 -0.384 0.000 1.213 75 R HN 0.787 nan 8.270 nan 0.000 0.468 76 E N 2.103 121.967 120.200 -0.560 0.000 2.283 76 E HA 0.388 4.737 4.350 -0.001 0.000 0.258 76 E C -0.798 175.680 176.600 -0.202 0.000 0.893 76 E CA -0.557 55.644 56.400 -0.332 0.000 0.798 76 E CB 1.436 31.090 29.700 -0.077 0.000 1.242 76 E HN 0.424 nan 8.360 nan 0.000 0.414 77 V N 1.047 120.836 119.914 -0.208 0.000 3.184 77 V HA 0.493 4.612 4.120 -0.001 0.000 0.308 77 V C 0.486 176.481 176.094 -0.165 0.000 1.243 77 V CA -0.522 61.686 62.300 -0.155 0.000 1.058 77 V CB 1.434 33.176 31.823 -0.136 0.000 1.183 77 V HN 0.522 nan 8.190 nan 0.000 0.471 78 D N 0.759 121.079 120.400 -0.134 0.000 2.146 78 D HA 0.111 4.751 4.640 -0.001 0.000 0.209 78 D C 0.264 176.443 176.300 -0.202 0.000 0.973 78 D CA 1.976 55.889 54.000 -0.145 0.000 0.860 78 D CB 0.094 40.834 40.800 -0.099 0.000 1.015 78 D HN 0.956 nan 8.370 nan 0.000 0.465 79 D N -1.959 118.349 120.400 -0.153 0.000 2.837 79 D HA 0.107 4.746 4.640 -0.001 0.000 0.294 79 D C 0.383 176.712 176.300 0.049 0.000 1.158 79 D CA -0.615 53.282 54.000 -0.171 0.000 1.073 79 D CB -0.119 40.578 40.800 -0.172 0.000 1.419 79 D HN -0.181 nan 8.370 nan 0.000 0.584 80 F N -0.329 119.575 119.950 -0.076 0.000 2.325 80 F HA 0.031 4.557 4.527 -0.001 0.000 0.299 80 F C 2.299 178.091 175.800 -0.013 0.000 1.090 80 F CA 0.096 58.086 58.000 -0.016 0.000 1.392 80 F CB -0.711 38.308 39.000 0.032 0.000 1.053 80 F HN 0.137 nan 8.300 nan 0.000 0.521 81 V N -0.060 119.944 119.914 0.150 0.000 2.427 81 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 81 V C 2.588 178.697 176.094 0.025 0.000 1.051 81 V CA 1.604 63.946 62.300 0.071 0.000 1.048 81 V CB -1.207 30.637 31.823 0.035 0.000 0.666 81 V HN 0.295 nan 8.190 nan 0.000 0.456 82 A N -0.616 122.209 122.820 0.009 0.000 1.929 82 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 82 A C 2.471 180.025 177.584 -0.050 0.000 1.176 82 A CA 1.840 53.858 52.037 -0.031 0.000 0.628 82 A CB -0.610 18.360 19.000 -0.051 0.000 0.816 82 A HN 0.480 nan 8.150 nan 0.000 0.444 83 S N -0.134 115.554 115.700 -0.021 0.000 2.387 83 S HA -0.164 4.305 4.470 -0.001 0.000 0.230 83 S C 1.876 176.393 174.600 -0.139 0.000 1.035 83 S CA 1.487 59.648 58.200 -0.065 0.000 1.014 83 S CB -0.521 62.708 63.200 0.049 0.000 0.836 83 S HN 0.376 nan 8.310 nan 0.000 0.466 84 V N 2.216 122.083 119.914 -0.078 0.000 2.287 84 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 84 V C 2.501 178.511 176.094 -0.139 0.000 1.053 84 V CA 1.686 63.922 62.300 -0.106 0.000 1.027 84 V CB -0.645 31.152 31.823 -0.044 0.000 0.646 84 V HN 0.420 nan 8.190 nan 0.000 0.447 85 E N -0.132 120.003 120.200 -0.107 0.000 2.072 85 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 85 E C 2.250 178.767 176.600 -0.138 0.000 0.985 85 E CA 1.040 57.377 56.400 -0.105 0.000 0.801 85 E CB -0.361 29.293 29.700 -0.078 0.000 0.750 85 E HN 0.430 nan 8.360 nan 0.000 0.452 86 I N 0.884 121.354 120.570 -0.167 0.000 2.315 86 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 86 I C 2.444 178.405 176.117 -0.260 0.000 1.117 86 I CA 0.709 61.891 61.300 -0.197 0.000 1.404 86 I CB -0.967 36.904 38.000 -0.215 0.000 1.071 86 I HN -0.066 nan 8.210 nan 0.000 0.419 87 V N 0.988 120.684 119.914 -0.364 0.000 2.343 87 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 87 V C 2.494 178.423 176.094 -0.276 0.000 1.051 87 V CA 1.626 63.653 62.300 -0.456 0.000 1.036 87 V CB -0.644 30.751 31.823 -0.713 0.000 0.654 87 V HN 0.379 nan 8.190 nan 0.000 0.451 88 K N -0.495 119.778 120.400 -0.212 0.000 2.032 88 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 88 K C 2.330 178.861 176.600 -0.116 0.000 1.048 88 K CA 1.686 57.888 56.287 -0.142 0.000 0.927 88 K CB -0.216 32.217 32.500 -0.112 0.000 0.712 88 K HN 0.498 nan 8.250 nan 0.000 0.441 89 Q N 0.222 119.951 119.800 -0.118 0.000 2.050 89 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 89 Q C 2.189 178.137 176.000 -0.087 0.000 0.980 89 Q CA 1.388 57.135 55.803 -0.092 0.000 0.840 89 Q CB -0.011 28.673 28.738 -0.090 0.000 0.898 89 Q HN 0.110 nan 8.270 nan 0.000 0.424 90 V N 0.056 119.904 119.914 -0.111 0.000 2.407 90 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 90 V C 2.300 178.353 176.094 -0.067 0.000 1.055 90 V CA 1.382 63.629 62.300 -0.089 0.000 1.049 90 V CB -0.427 31.328 31.823 -0.114 0.000 0.662 90 V HN 0.529 nan 8.190 nan 0.000 0.455 91 C N -0.162 119.086 119.300 -0.087 0.000 2.436 91 C HA -0.098 4.362 4.460 -0.001 0.000 0.277 91 C C 3.072 178.038 174.990 -0.040 0.000 1.241 91 C CA 0.836 59.819 59.018 -0.058 0.000 1.721 91 C CB -1.315 26.379 27.740 -0.076 0.000 2.043 91 C HN 0.639 nan 8.230 nan 0.000 0.472 92 A N 0.658 123.448 122.820 -0.050 0.000 1.859 92 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 92 A C 1.961 179.529 177.584 -0.026 0.000 1.198 92 A CA 2.173 54.187 52.037 -0.038 0.000 0.629 92 A CB -0.858 18.116 19.000 -0.043 0.000 0.830 92 A HN 0.717 nan 8.150 nan 0.000 0.446 93 E N -0.205 119.977 120.200 -0.029 0.000 2.097 93 E HA -0.180 4.170 4.350 -0.001 0.000 0.196 93 E C 1.216 177.811 176.600 -0.008 0.000 1.000 93 E CA 1.375 57.764 56.400 -0.019 0.000 0.804 93 E CB -0.203 29.484 29.700 -0.021 0.000 0.740 93 E HN 0.633 nan 8.360 nan 0.000 0.454 94 N N -0.086 118.612 118.700 -0.004 0.000 2.336 94 N HA 0.034 4.774 4.740 -0.001 0.000 0.189 94 N C -0.410 175.110 175.510 0.016 0.000 1.113 94 N CA 0.225 53.281 53.050 0.011 0.000 0.858 94 N CB 0.951 39.451 38.487 0.022 0.000 0.970 94 N HN -0.114 nan 8.380 nan 0.000 0.471 95 S N 0.277 115.981 115.700 0.007 0.000 3.641 95 S HA -0.118 4.351 4.470 -0.001 0.000 0.346 95 S C 0.259 174.873 174.600 0.023 0.000 1.074 95 S CA 0.067 58.272 58.200 0.008 0.000 1.026 95 S CB -1.703 61.503 63.200 0.011 0.000 0.908 95 S HN 0.161 nan 8.310 nan 0.000 0.479 96 V N 2.121 122.051 119.914 0.027 0.000 2.599 96 V HA 0.094 4.213 4.120 -0.001 0.000 0.300 96 V C 1.891 178.004 176.094 0.032 0.000 1.034 96 V CA 1.289 63.626 62.300 0.060 0.000 1.115 96 V CB 1.112 32.969 31.823 0.058 0.000 0.934 96 V HN 0.811 nan 8.190 nan 0.000 0.485 97 T N 1.189 115.788 114.554 0.076 0.000 3.023 97 T HA 0.164 4.513 4.350 -0.001 0.000 0.249 97 T C 0.390 174.877 174.700 -0.354 0.000 1.050 97 T CA 0.257 62.306 62.100 -0.084 0.000 1.088 97 T CB 0.051 68.932 68.868 0.022 0.000 0.946 97 T HN 0.698 nan 8.240 nan 0.000 0.480 98 H N 0.003 119.165 119.070 0.154 0.000 2.759 98 H HA 0.691 5.247 4.556 -0.001 0.000 0.354 98 H C -1.604 173.736 175.328 0.019 0.000 1.074 98 H CA -0.907 55.153 56.048 0.019 0.000 1.226 98 H CB 1.942 31.712 29.762 0.013 0.000 1.648 98 H HN 0.135 nan 8.280 nan 0.000 0.529 99 L N 3.529 124.724 121.223 -0.047 0.000 2.313 99 L HA 0.559 4.898 4.340 -0.001 0.000 0.283 99 L C -1.764 175.047 176.870 -0.098 0.000 1.013 99 L CA -0.331 54.544 54.840 0.057 0.000 0.816 99 L CB 0.230 42.338 42.059 0.082 0.000 1.236 99 L HN 0.473 nan 8.230 nan 0.000 0.419 100 F N 6.215 126.297 119.950 0.220 0.000 2.467 100 F HA 0.627 5.153 4.527 -0.001 0.000 0.336 100 F C -0.632 175.333 175.800 0.275 0.000 1.123 100 F CA -0.412 57.721 58.000 0.221 0.000 0.964 100 F CB 1.440 40.511 39.000 0.118 0.000 1.136 100 F HN 0.509 nan 8.300 nan 0.000 0.447 101 Y N 0.447 120.876 120.300 0.214 0.000 2.581 101 Y HA 0.556 5.105 4.550 -0.001 0.000 0.337 101 Y C -1.564 174.304 175.900 -0.053 0.000 1.108 101 Y CA -1.624 56.499 58.100 0.039 0.000 1.033 101 Y CB 1.111 39.577 38.460 0.010 0.000 1.318 101 Y HN 0.403 nan 8.280 nan 0.000 0.459 102 N N 2.203 120.862 118.700 -0.069 0.000 2.422 102 N HA 0.176 4.916 4.740 -0.001 0.000 0.266 102 N C -1.132 174.298 175.510 -0.133 0.000 1.007 102 N CA -0.458 52.501 53.050 -0.151 0.000 0.941 102 N CB 0.743 39.193 38.487 -0.061 0.000 1.115 102 N HN 0.581 nan 8.380 nan 0.000 0.492 103 Y N 1.001 121.207 120.300 -0.157 0.000 2.788 103 Y HA -0.070 4.479 4.550 -0.001 0.000 0.341 103 Y C 1.168 176.772 175.900 -0.494 0.000 1.258 103 Y CA 0.565 58.519 58.100 -0.244 0.000 1.503 103 Y CB 0.340 38.653 38.460 -0.245 0.000 1.325 103 Y HN 0.246 nan 8.280 nan 0.000 0.614 104 Q N 1.461 121.099 119.800 -0.270 0.000 2.337 104 Q HA 0.233 4.572 4.340 -0.001 0.000 0.270 104 Q C -0.825 174.962 176.000 -0.356 0.000 1.043 104 Q CA -0.681 54.891 55.803 -0.384 0.000 0.794 104 Q CB 1.262 29.888 28.738 -0.186 0.000 1.281 104 Q HN 0.724 nan 8.270 nan 0.000 0.446 105 Y N -0.298 120.025 120.300 0.039 0.000 2.466 105 Y HA 0.099 4.648 4.550 -0.001 0.000 0.272 105 Y C 0.072 175.968 175.900 -0.007 0.000 1.169 105 Y CA -0.145 57.953 58.100 -0.004 0.000 1.285 105 Y CB 0.377 38.838 38.460 0.002 0.000 1.078 105 Y HN 0.514 nan 8.280 nan 0.000 0.523 106 E N -0.402 119.862 120.200 0.106 0.000 2.383 106 E HA 0.080 4.429 4.350 -0.001 0.000 0.264 106 E C 1.167 177.802 176.600 0.058 0.000 1.050 106 E CA -0.041 56.400 56.400 0.068 0.000 0.896 106 E CB 1.168 30.889 29.700 0.035 0.000 0.982 106 E HN -0.085 nan 8.360 nan 0.000 0.424 107 V N 2.735 122.674 119.914 0.042 0.000 2.250 107 V HA -0.398 3.721 4.120 -0.001 0.000 0.250 107 V C 1.414 177.559 176.094 0.086 0.000 1.060 107 V CA 2.512 64.840 62.300 0.046 0.000 1.030 107 V CB -0.723 31.117 31.823 0.028 0.000 0.643 107 V HN 0.663 nan 8.190 nan 0.000 0.445 108 N N -0.558 118.224 118.700 0.137 0.000 2.188 108 N HA -0.184 4.556 4.740 -0.001 0.000 0.184 108 N C 1.810 177.504 175.510 0.307 0.000 1.018 108 N CA 1.186 54.402 53.050 0.276 0.000 0.858 108 N CB -0.119 38.614 38.487 0.410 0.000 0.989 108 N HN 0.524 nan 8.380 nan 0.000 0.426 109 E N 0.837 121.160 120.200 0.204 0.000 2.106 109 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 109 E C 1.884 178.453 176.600 -0.052 0.000 0.984 109 E CA 0.832 57.210 56.400 -0.036 0.000 0.806 109 E CB 0.093 29.763 29.700 -0.050 0.000 0.750 109 E HN 0.258 nan 8.360 nan 0.000 0.458 110 R N 0.184 120.690 120.500 0.010 0.000 2.066 110 R HA 0.006 4.345 4.340 -0.001 0.000 0.232 110 R C 2.326 178.637 176.300 0.019 0.000 1.131 110 R CA 1.193 57.298 56.100 0.008 0.000 0.955 110 R CB -0.397 29.907 30.300 0.008 0.000 0.851 110 R HN 0.155 nan 8.270 nan 0.000 0.432 111 A N 1.393 124.238 122.820 0.043 0.000 1.940 111 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 111 A C 2.143 179.755 177.584 0.048 0.000 1.176 111 A CA 1.469 53.536 52.037 0.050 0.000 0.631 111 A CB -0.534 18.510 19.000 0.074 0.000 0.814 111 A HN 0.254 nan 8.150 nan 0.000 0.446 112 R N -0.295 120.230 120.500 0.042 0.000 2.070 112 R HA -0.178 4.161 4.340 -0.001 0.000 0.233 112 R C 1.386 177.694 176.300 0.012 0.000 1.137 112 R CA 1.976 58.089 56.100 0.021 0.000 0.945 112 R CB -0.467 29.776 30.300 -0.095 0.000 0.845 112 R HN 0.425 nan 8.270 nan 0.000 0.430 113 D N 0.074 120.460 120.400 -0.023 0.000 2.144 113 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 113 D C 1.933 178.257 176.300 0.040 0.000 0.984 113 D CA 1.004 54.995 54.000 -0.016 0.000 0.834 113 D CB -0.115 40.694 40.800 0.015 0.000 0.955 113 D HN 0.110 nan 8.370 nan 0.000 0.465 114 V N 1.160 121.100 119.914 0.044 0.000 2.515 114 V HA -0.150 3.969 4.120 -0.001 0.000 0.250 114 V C 2.338 178.448 176.094 0.027 0.000 1.058 114 V CA 1.340 63.666 62.300 0.043 0.000 1.064 114 V CB -0.190 31.649 31.823 0.027 0.000 0.675 114 V HN 0.096 nan 8.190 nan 0.000 0.461 115 E N -0.069 120.144 120.200 0.020 0.000 2.107 115 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 115 E C 2.304 178.900 176.600 -0.007 0.000 0.982 115 E CA 0.923 57.328 56.400 0.008 0.000 0.809 115 E CB -0.325 29.383 29.700 0.013 0.000 0.756 115 E HN 0.447 nan 8.360 nan 0.000 0.459 116 V N 1.874 121.783 119.914 -0.009 0.000 2.295 116 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 116 V C 2.219 178.293 176.094 -0.033 0.000 1.049 116 V CA 1.764 64.037 62.300 -0.044 0.000 1.024 116 V CB -0.412 31.387 31.823 -0.039 0.000 0.648 116 V HN 0.258 nan 8.190 nan 0.000 0.447 117 E N -0.154 120.049 120.200 0.006 0.000 2.110 117 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 117 E C 2.454 179.057 176.600 0.004 0.000 0.988 117 E CA 1.135 57.551 56.400 0.027 0.000 0.804 117 E CB -0.166 29.580 29.700 0.076 0.000 0.745 117 E HN 0.565 nan 8.360 nan 0.000 0.458 118 R N 0.278 120.778 120.500 0.000 0.000 2.090 118 R HA -0.009 4.330 4.340 -0.001 0.000 0.228 118 R C 2.369 178.658 176.300 -0.019 0.000 1.110 118 R CA 0.935 57.031 56.100 -0.007 0.000 0.973 118 R CB -0.178 30.119 30.300 -0.004 0.000 0.869 118 R HN 0.066 nan 8.270 nan 0.000 0.440 119 A N 1.477 124.281 122.820 -0.028 0.000 1.898 119 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 119 A C 1.316 178.872 177.584 -0.046 0.000 1.181 119 A CA 0.730 52.743 52.037 -0.040 0.000 0.620 119 A CB -0.366 18.602 19.000 -0.053 0.000 0.819 119 A HN 0.149 nan 8.150 nan 0.000 0.442 120 L N 0.919 122.111 121.223 -0.051 0.000 2.415 120 L HA 0.124 4.463 4.340 -0.001 0.000 0.269 120 L C 1.565 178.408 176.870 -0.046 0.000 1.244 120 L CA -0.323 54.484 54.840 -0.056 0.000 1.113 120 L CB -0.127 41.895 42.059 -0.063 0.000 1.352 120 L HN 0.392 nan 8.230 nan 0.000 0.433 121 R N 0.952 121.426 120.500 -0.042 0.000 2.073 121 R HA -0.074 4.265 4.340 -0.001 0.000 0.234 121 R C 1.038 177.312 176.300 -0.043 0.000 1.134 121 R CA 1.185 57.262 56.100 -0.037 0.000 0.952 121 R CB 0.132 30.414 30.300 -0.031 0.000 0.850 121 R HN 0.577 nan 8.270 nan 0.000 0.433 122 N N -0.088 118.582 118.700 -0.049 0.000 2.279 122 N HA 0.094 4.833 4.740 -0.001 0.000 0.226 122 N C -0.960 174.499 175.510 -0.084 0.000 1.126 122 N CA 0.176 53.191 53.050 -0.057 0.000 0.846 122 N CB 1.131 39.590 38.487 -0.047 0.000 1.050 122 N HN -0.080 nan 8.380 nan 0.000 0.502 123 V N 0.551 120.411 119.914 -0.091 0.000 2.815 123 V HA 0.398 4.517 4.120 -0.001 0.000 0.314 123 V C 0.230 176.240 176.094 -0.140 0.000 1.064 123 V CA -0.897 61.325 62.300 -0.130 0.000 0.952 123 V CB 2.773 34.537 31.823 -0.098 0.000 1.020 123 V HN -0.253 nan 8.190 nan 0.000 0.439 124 V N 2.420 122.201 119.914 -0.222 0.000 2.364 124 V HA 0.293 4.412 4.120 -0.001 0.000 0.272 124 V C -0.165 175.833 176.094 -0.160 0.000 1.036 124 V CA -0.259 61.942 62.300 -0.166 0.000 0.880 124 V CB 1.015 32.757 31.823 -0.135 0.000 0.991 124 V HN 1.017 nan 8.190 nan 0.000 0.460 125 C N 4.682 123.913 119.300 -0.116 0.000 2.355 125 C HA 0.583 5.042 4.460 -0.001 0.000 0.332 125 C C 0.179 175.048 174.990 -0.202 0.000 1.255 125 C CA -0.896 58.067 59.018 -0.093 0.000 1.792 125 C CB 0.509 28.299 27.740 0.084 0.000 2.300 125 C HN 0.795 nan 8.230 nan 0.000 0.515 126 E N 1.246 121.222 120.200 -0.373 0.000 2.255 126 E HA 0.437 4.786 4.350 -0.001 0.000 0.256 126 E C -0.169 175.908 176.600 -0.871 0.000 0.887 126 E CA 0.057 56.105 56.400 -0.587 0.000 0.782 126 E CB 2.100 31.442 29.700 -0.596 0.000 1.214 126 E HN 0.926 nan 8.360 nan 0.000 0.417 127 G N 2.236 110.310 108.800 -1.210 0.000 2.437 127 G HA2 0.609 4.569 3.960 -0.001 0.000 0.319 127 G HA3 0.609 4.569 3.960 -0.001 0.000 0.319 127 G C -0.848 172.982 174.900 -1.784 0.000 1.158 127 G CA -0.245 43.658 45.100 -1.995 0.000 0.899 127 G HN 0.285 nan 8.290 nan 0.000 0.502 128 F N -0.876 118.385 119.950 -1.149 0.000 2.588 128 F HA 0.296 4.823 4.527 -0.001 0.000 0.310 128 F C -0.217 175.476 175.800 -0.178 0.000 1.082 128 F CA -1.008 56.721 58.000 -0.451 0.000 0.929 128 F CB 2.533 41.385 39.000 -0.247 0.000 1.254 128 F HN 0.245 nan 8.300 nan 0.000 0.455 129 D N 1.913 122.492 120.400 0.298 0.000 2.517 129 D HA 0.033 4.673 4.640 -0.001 0.000 0.220 129 D C 0.331 176.802 176.300 0.285 0.000 1.158 129 D CA 0.488 54.722 54.000 0.391 0.000 0.992 129 D CB 0.785 41.821 40.800 0.392 0.000 1.058 129 D HN 0.667 nan 8.370 nan 0.000 0.516 130 D N -0.109 120.415 120.400 0.206 0.000 2.327 130 D HA -0.121 4.519 4.640 -0.001 0.000 0.205 130 D C 1.796 178.201 176.300 0.174 0.000 0.989 130 D CA 0.395 54.485 54.000 0.149 0.000 0.873 130 D CB 0.515 41.353 40.800 0.063 0.000 0.955 130 D HN 0.138 nan 8.370 nan 0.000 0.515 131 S N -0.404 115.421 115.700 0.208 0.000 2.562 131 S HA 0.068 4.537 4.470 -0.001 0.000 0.221 131 S C 0.732 175.517 174.600 0.308 0.000 0.975 131 S CA 0.150 58.488 58.200 0.230 0.000 0.918 131 S CB -0.451 62.865 63.200 0.193 0.000 0.772 131 S HN 0.166 nan 8.310 nan 0.000 0.531 132 V N -2.049 118.080 119.914 0.358 0.000 2.960 132 V HA 0.583 4.702 4.120 -0.001 0.000 0.315 132 V C 1.020 177.316 176.094 0.337 0.000 1.087 132 V CA -1.073 61.453 62.300 0.377 0.000 0.982 132 V CB 1.167 33.258 31.823 0.445 0.000 1.039 132 V HN 0.141 nan 8.190 nan 0.000 0.437 133 I N 0.767 121.565 120.570 0.380 0.000 2.400 133 I HA 0.131 4.300 4.170 -0.001 0.000 0.248 133 I C 0.506 176.775 176.117 0.253 0.000 1.109 133 I CA 1.207 62.703 61.300 0.326 0.000 1.425 133 I CB 0.223 38.475 38.000 0.420 0.000 1.094 133 I HN 0.438 nan 8.210 nan 0.000 0.425 134 L N 2.085 123.515 121.223 0.345 0.000 2.346 134 L HA 0.429 4.768 4.340 -0.001 0.000 0.276 134 L C -2.472 174.608 176.870 0.350 0.000 1.006 134 L CA -1.959 53.017 54.840 0.226 0.000 0.817 134 L CB 1.954 44.029 42.059 0.028 0.000 1.272 134 L HN -0.198 nan 8.230 nan 0.000 0.421 135 P HA 0.234 nan 4.420 nan 0.000 0.278 135 P C -2.701 174.477 177.300 -0.203 0.000 1.238 135 P CA -1.865 61.264 63.100 0.049 0.000 0.794 135 P CB 0.347 32.099 31.700 0.085 0.000 0.955 136 P HA 0.042 nan 4.420 nan 0.000 0.262 136 P C 1.066 178.343 177.300 -0.039 0.000 1.182 136 P CA 1.613 64.360 63.100 -0.587 0.000 0.761 136 P CB -0.232 31.127 31.700 -0.569 0.000 0.795 137 G N 2.639 111.557 108.800 0.197 0.000 2.194 137 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.236 137 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.236 137 G C 1.050 176.018 174.900 0.112 0.000 0.987 137 G CA 0.309 45.525 45.100 0.193 0.000 0.635 137 G HN 0.644 nan 8.290 nan 0.000 0.520 138 A N -0.546 122.348 122.820 0.123 0.000 1.975 138 A HA 0.589 4.908 4.320 -0.001 0.000 0.215 138 A C 1.226 178.877 177.584 0.112 0.000 1.170 138 A CA 1.765 53.860 52.037 0.097 0.000 0.656 138 A CB 0.249 19.303 19.000 0.091 0.000 0.821 138 A HN 1.061 nan 8.150 nan 0.000 0.449 139 V N 2.421 122.465 119.914 0.216 0.000 2.266 139 V HA 0.382 4.501 4.120 -0.001 0.000 0.271 139 V C -0.522 175.746 176.094 0.289 0.000 1.032 139 V CA -0.197 62.230 62.300 0.211 0.000 0.806 139 V CB 0.569 32.467 31.823 0.124 0.000 1.052 139 V HN 0.387 nan 8.190 nan 0.000 0.449 140 M N 1.629 121.323 119.600 0.156 0.000 2.724 140 M HA 0.491 4.970 4.480 -0.001 0.000 0.310 140 M C 0.258 176.450 176.300 -0.180 0.000 1.217 140 M CA -0.292 54.998 55.300 -0.016 0.000 0.894 140 M CB 2.088 34.700 32.600 0.021 0.000 1.719 140 M HN 0.432 nan 8.290 nan 0.000 0.479 141 T N 0.455 114.713 114.554 -0.492 0.000 2.816 141 T HA 0.355 4.705 4.350 -0.001 0.000 0.282 141 T C 1.403 175.929 174.700 -0.290 0.000 0.993 141 T CA 0.543 62.289 62.100 -0.589 0.000 0.994 141 T CB 1.063 69.527 68.868 -0.673 0.000 1.025 141 T HN 0.832 nan 8.240 nan 0.000 0.529 142 G N 1.641 110.315 108.800 -0.209 0.000 2.507 142 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.221 142 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.221 142 G C 0.875 175.606 174.900 -0.281 0.000 1.119 142 G CA 1.178 46.160 45.100 -0.196 0.000 0.751 142 G HN 0.819 nan 8.290 nan 0.000 0.574 143 N N -1.482 117.079 118.700 -0.232 0.000 2.320 143 N HA 0.207 4.946 4.740 -0.001 0.000 0.237 143 N C 0.167 175.591 175.510 -0.144 0.000 1.129 143 N CA -0.479 52.454 53.050 -0.195 0.000 0.854 143 N CB -0.427 38.005 38.487 -0.093 0.000 1.083 143 N HN 0.522 nan 8.380 nan 0.000 0.504 144 H N -1.446 117.562 119.070 -0.103 0.000 2.820 144 H HA -0.178 4.377 4.556 -0.001 0.000 0.295 144 H C -0.741 174.485 175.328 -0.170 0.000 1.187 144 H CA 0.859 56.836 56.048 -0.119 0.000 1.144 144 H CB -1.326 28.393 29.762 -0.072 0.000 1.354 144 H HN 0.545 nan 8.280 nan 0.000 0.395 145 E N -0.032 120.094 120.200 -0.122 0.000 2.232 145 E HA 0.386 4.735 4.350 -0.001 0.000 0.264 145 E C 0.244 176.678 176.600 -0.277 0.000 0.973 145 E CA -1.255 55.044 56.400 -0.168 0.000 0.849 145 E CB 1.246 30.892 29.700 -0.090 0.000 1.198 145 E HN 0.076 nan 8.360 nan 0.000 0.407 146 M N 1.515 120.943 119.600 -0.285 0.000 2.242 146 M HA 0.159 4.638 4.480 -0.001 0.000 0.344 146 M C -1.322 174.995 176.300 0.028 0.000 1.140 146 M CA -0.072 55.118 55.300 -0.182 0.000 1.160 146 M CB 0.233 32.746 32.600 -0.145 0.000 1.491 146 M HN 0.346 nan 8.290 nan 0.000 0.459 147 Y N 3.204 123.645 120.300 0.235 0.000 2.397 147 Y HA 0.150 4.699 4.550 -0.001 0.000 0.335 147 Y C 1.062 177.138 175.900 0.293 0.000 1.213 147 Y CA 0.681 58.947 58.100 0.277 0.000 1.391 147 Y CB 0.595 39.293 38.460 0.396 0.000 1.293 147 Y HN 0.681 nan 8.280 nan 0.000 0.557 148 K N 1.006 121.652 120.400 0.410 0.000 2.380 148 K HA 0.264 4.584 4.320 -0.001 0.000 0.198 148 K C -0.859 175.904 176.600 0.271 0.000 1.070 148 K CA 0.250 56.701 56.287 0.274 0.000 1.040 148 K CB 0.767 33.397 32.500 0.216 0.000 0.903 148 K HN 0.259 nan 8.250 nan 0.000 0.549 149 V N 1.413 121.471 119.914 0.240 0.000 2.604 149 V HA 0.133 4.252 4.120 -0.001 0.000 0.305 149 V C 0.302 176.295 176.094 -0.170 0.000 1.043 149 V CA -0.739 61.608 62.300 0.078 0.000 0.888 149 V CB 1.460 33.331 31.823 0.080 0.000 0.995 149 V HN 0.059 nan 8.190 nan 0.000 0.429 150 F N 3.373 122.944 119.950 -0.632 0.000 2.075 150 F HA -0.175 4.351 4.527 -0.001 0.000 0.297 150 F C 2.333 177.758 175.800 -0.624 0.000 1.113 150 F CA 2.724 60.054 58.000 -1.117 0.000 1.218 150 F CB -0.243 37.911 39.000 -1.410 0.000 0.984 150 F HN 0.624 nan 8.300 nan 0.000 0.472 151 T N 2.227 116.538 114.554 -0.405 0.000 2.620 151 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 151 T C -0.448 173.967 174.700 -0.476 0.000 1.044 151 T CA 2.420 64.280 62.100 -0.401 0.000 1.161 151 T CB -1.517 67.269 68.868 -0.137 0.000 0.862 151 T HN 0.307 nan 8.240 nan 0.000 0.438 152 P HA 0.002 nan 4.420 nan 0.000 0.220 152 P C 1.458 178.222 177.300 -0.893 0.000 1.152 152 P CA 0.795 63.601 63.100 -0.491 0.000 0.812 152 P CB -0.217 31.315 31.700 -0.280 0.000 0.792 153 F N 2.582 121.881 119.950 -1.084 0.000 2.075 153 F HA -0.150 4.377 4.527 -0.001 0.000 0.297 153 F C 2.470 177.818 175.800 -0.753 0.000 1.113 153 F CA 1.848 59.245 58.000 -1.006 0.000 1.218 153 F CB -0.545 38.077 39.000 -0.631 0.000 0.984 153 F HN -0.269 nan 8.300 nan 0.000 0.472 154 K N 0.607 120.455 120.400 -0.918 0.000 2.074 154 K HA -0.305 4.015 4.320 -0.001 0.000 0.209 154 K C 2.238 178.534 176.600 -0.508 0.000 1.048 154 K CA 1.851 57.614 56.287 -0.874 0.000 0.926 154 K CB -0.683 31.113 32.500 -1.174 0.000 0.713 154 K HN 0.479 nan 8.250 nan 0.000 0.444 155 N N 0.211 118.623 118.700 -0.480 0.000 2.069 155 N HA -0.186 4.554 4.740 -0.001 0.000 0.191 155 N C 1.713 177.065 175.510 -0.263 0.000 1.031 155 N CA 1.566 54.432 53.050 -0.307 0.000 0.852 155 N CB -0.137 38.184 38.487 -0.276 0.000 1.018 155 N HN 0.314 nan 8.380 nan 0.000 0.423 156 A N -0.096 122.512 122.820 -0.354 0.000 1.969 156 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 156 A C 2.006 179.445 177.584 -0.241 0.000 1.169 156 A CA 0.932 52.817 52.037 -0.254 0.000 0.635 156 A CB -1.178 17.686 19.000 -0.228 0.000 0.810 156 A HN 0.682 nan 8.150 nan 0.000 0.445 157 W N 0.500 121.445 121.300 -0.592 0.000 2.354 157 W HA -0.133 4.526 4.660 -0.001 0.000 0.315 157 W C 1.779 178.114 176.519 -0.308 0.000 1.206 157 W CA 1.851 58.874 57.345 -0.536 0.000 1.290 157 W CB -0.299 28.683 29.460 -0.796 0.000 1.152 157 W HN 0.230 nan 8.180 nan 0.000 0.489 158 L N 0.856 122.119 121.223 0.067 0.000 2.127 158 L HA -0.257 4.083 4.340 -0.001 0.000 0.211 158 L C 2.613 179.399 176.870 -0.140 0.000 1.089 158 L CA 1.822 56.659 54.840 -0.005 0.000 0.757 158 L CB -0.822 41.256 42.059 0.032 0.000 0.899 158 L HN 0.059 nan 8.230 nan 0.000 0.434 159 K N -0.068 120.245 120.400 -0.145 0.000 1.984 159 K HA -0.187 4.133 4.320 -0.001 0.000 0.209 159 K C 2.395 178.899 176.600 -0.161 0.000 1.046 159 K CA 1.063 57.272 56.287 -0.130 0.000 0.934 159 K CB -0.058 32.375 32.500 -0.111 0.000 0.717 159 K HN 0.055 nan 8.250 nan 0.000 0.438 160 R N 0.889 121.266 120.500 -0.205 0.000 2.120 160 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 160 R C 2.386 178.514 176.300 -0.287 0.000 1.123 160 R CA 0.903 56.873 56.100 -0.215 0.000 0.975 160 R CB -0.520 29.648 30.300 -0.219 0.000 0.866 160 R HN 0.276 nan 8.270 nan 0.000 0.446 161 L N 1.206 122.168 121.223 -0.435 0.000 2.012 161 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 161 L C 2.221 178.943 176.870 -0.247 0.000 1.073 161 L CA 1.787 56.350 54.840 -0.462 0.000 0.748 161 L CB -0.266 41.415 42.059 -0.630 0.000 0.891 161 L HN -0.005 nan 8.230 nan 0.000 0.431 162 R N -0.407 119.981 120.500 -0.187 0.000 2.193 162 R HA -0.107 4.233 4.340 -0.001 0.000 0.229 162 R C 1.784 178.031 176.300 -0.088 0.000 1.110 162 R CA 1.328 57.359 56.100 -0.114 0.000 0.988 162 R CB -0.238 30.009 30.300 -0.088 0.000 0.871 162 R HN 0.578 nan 8.270 nan 0.000 0.458 163 E N -0.385 119.756 120.200 -0.097 0.000 2.481 163 E HA 0.053 4.402 4.350 -0.001 0.000 0.195 163 E C 0.308 176.873 176.600 -0.059 0.000 1.047 163 E CA 0.308 56.667 56.400 -0.069 0.000 0.867 163 E CB 0.674 30.334 29.700 -0.068 0.000 0.858 163 E HN 0.309 nan 8.360 nan 0.000 0.513 164 G N 1.866 110.623 108.800 -0.072 0.000 3.163 164 G HA2 0.084 4.043 3.960 -0.001 0.000 0.266 164 G HA3 0.084 4.043 3.960 -0.001 0.000 0.266 164 G C -0.887 173.978 174.900 -0.058 0.000 3.692 164 G CA -0.834 44.237 45.100 -0.049 0.000 0.490 164 G HN -0.005 nan 8.290 nan 0.000 0.318 165 M N 4.414 123.990 119.600 -0.040 0.000 2.184 165 M HA 0.352 4.831 4.480 -0.001 0.000 0.351 165 M C -1.530 174.805 176.300 0.059 0.000 1.395 165 M CA -1.389 53.896 55.300 -0.025 0.000 1.117 165 M CB 0.726 33.314 32.600 -0.021 0.000 1.708 165 M HN 0.285 nan 8.290 nan 0.000 0.468 166 P HA 0.055 nan 4.420 nan 0.000 0.269 166 P C -1.473 175.942 177.300 0.192 0.000 1.209 166 P CA 0.148 63.313 63.100 0.109 0.000 0.776 166 P CB 0.356 32.120 31.700 0.107 0.000 0.876 167 E N 1.241 121.479 120.200 0.065 0.000 2.232 167 E HA 0.370 4.719 4.350 -0.001 0.000 0.264 167 E C -0.795 175.687 176.600 -0.195 0.000 0.973 167 E CA -0.982 55.352 56.400 -0.110 0.000 0.849 167 E CB 0.713 30.370 29.700 -0.071 0.000 1.198 167 E HN 0.297 nan 8.360 nan 0.000 0.407 168 C N 1.890 120.959 119.300 -0.386 0.000 2.576 168 C HA 0.269 4.729 4.460 -0.001 0.000 0.401 168 C C 0.657 175.582 174.990 -0.109 0.000 1.314 168 C CA -0.703 58.189 59.018 -0.210 0.000 1.855 168 C CB -0.657 26.949 27.740 -0.224 0.000 2.537 168 C HN 0.495 nan 8.230 nan 0.000 0.578 169 V N 2.817 122.694 119.914 -0.063 0.000 2.686 169 V HA 0.817 4.936 4.120 -0.001 0.000 0.295 169 V C 0.482 176.560 176.094 -0.027 0.000 1.057 169 V CA -0.549 61.718 62.300 -0.055 0.000 1.012 169 V CB 0.819 32.595 31.823 -0.079 0.000 1.006 169 V HN 1.010 nan 8.190 nan 0.000 0.477 170 A N 3.379 126.184 122.820 -0.026 0.000 2.272 170 A HA 0.843 5.163 4.320 -0.001 0.000 0.275 170 A C 0.712 178.269 177.584 -0.045 0.000 1.096 170 A CA -0.186 51.850 52.037 -0.002 0.000 0.822 170 A CB 0.331 19.329 19.000 -0.004 0.000 1.088 170 A HN 2.172 nan 8.150 nan 0.000 0.495 171 A N 1.573 124.342 122.820 -0.086 0.000 2.462 171 A HA 0.546 4.865 4.320 -0.001 0.000 0.243 171 A C -1.865 175.648 177.584 -0.118 0.000 1.076 171 A CA -1.026 50.892 52.037 -0.199 0.000 0.773 171 A CB -0.645 18.100 19.000 -0.424 0.000 1.010 171 A HN 0.685 nan 8.150 nan 0.000 0.493 172 P HA 0.162 nan 4.420 nan 0.000 0.270 172 P C -0.626 176.638 177.300 -0.061 0.000 1.223 172 P CA -0.147 62.908 63.100 -0.075 0.000 0.785 172 P CB 0.545 32.206 31.700 -0.066 0.000 0.923 173 K N 0.380 120.752 120.400 -0.045 0.000 2.098 173 K HA 0.379 4.699 4.320 -0.001 0.000 0.244 173 K C -0.263 176.321 176.600 -0.026 0.000 1.014 173 K CA -1.066 55.202 56.287 -0.033 0.000 0.917 173 K CB 0.091 32.576 32.500 -0.025 0.000 1.072 173 K HN 0.104 nan 8.250 nan 0.000 0.477 174 V N 2.401 122.304 119.914 -0.018 0.000 2.720 174 V HA -0.039 4.081 4.120 -0.001 0.000 0.307 174 V C 0.812 176.899 176.094 -0.011 0.000 1.071 174 V CA -0.172 62.121 62.300 -0.012 0.000 1.199 174 V CB -0.242 31.576 31.823 -0.008 0.000 0.900 174 V HN 0.644 nan 8.190 nan 0.000 0.494 175 R N 3.277 123.773 120.500 -0.007 0.000 2.738 175 R HA 0.097 4.437 4.340 -0.001 0.000 0.268 175 R C 1.860 178.156 176.300 -0.007 0.000 1.062 175 R CA 0.534 56.629 56.100 -0.008 0.000 1.158 175 R CB 0.055 30.354 30.300 -0.002 0.000 1.046 175 R HN 0.975 nan 8.270 nan 0.000 0.493 176 S N 0.306 116.000 115.700 -0.010 0.000 2.374 176 S HA -0.212 4.257 4.470 -0.001 0.000 0.227 176 S C 1.682 176.280 174.600 -0.005 0.000 1.037 176 S CA 1.618 59.813 58.200 -0.008 0.000 1.024 176 S CB -0.445 62.749 63.200 -0.011 0.000 0.861 176 S HN 0.675 nan 8.310 nan 0.000 0.456 177 S N 1.360 117.058 115.700 -0.004 0.000 2.537 177 S HA 0.356 4.825 4.470 -0.001 0.000 0.240 177 S C 1.337 175.938 174.600 0.002 0.000 0.981 177 S CA 0.280 58.480 58.200 -0.000 0.000 0.948 177 S CB -1.595 61.606 63.200 0.002 0.000 0.759 177 S HN 1.679 nan 8.310 nan 0.000 0.531 178 G N 0.575 109.375 108.800 0.001 0.000 2.795 178 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.664 178 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.664 178 G C -0.351 174.551 174.900 0.003 0.000 1.381 178 G CA -0.529 44.572 45.100 0.001 0.000 0.853 178 G HN 0.671 nan 8.290 nan 0.000 0.545 179 S N -0.465 115.237 115.700 0.003 0.000 2.576 179 S HA 0.557 5.027 4.470 -0.001 0.000 0.272 179 S C 1.007 175.611 174.600 0.007 0.000 1.352 179 S CA 0.647 58.850 58.200 0.004 0.000 1.021 179 S CB 0.560 63.761 63.200 0.002 0.000 0.887 179 S HN 1.344 nan 8.310 nan 0.000 0.542 180 I N -1.881 118.695 120.570 0.009 0.000 3.322 180 I HA 0.650 4.820 4.170 -0.001 0.000 0.313 180 I C -0.826 175.296 176.117 0.009 0.000 1.129 180 I CA -1.210 60.096 61.300 0.011 0.000 0.963 180 I CB 1.380 39.389 38.000 0.016 0.000 1.273 180 I HN 0.225 nan 8.210 nan 0.000 0.473 181 E N 3.230 123.436 120.200 0.010 0.000 2.200 181 E HA 0.393 4.742 4.350 -0.001 0.000 0.283 181 E C -2.331 174.276 176.600 0.010 0.000 1.015 181 E CA -1.683 54.722 56.400 0.008 0.000 0.819 181 E CB 0.838 30.543 29.700 0.009 0.000 1.081 181 E HN 0.427 nan 8.360 nan 0.000 0.397 182 P HA 0.053 nan 4.420 nan 0.000 0.268 182 P C -0.231 177.073 177.300 0.007 0.000 1.205 182 P CA -0.126 62.977 63.100 0.004 0.000 0.771 182 P CB 0.744 32.441 31.700 -0.006 0.000 0.858 183 S N 3.355 119.063 115.700 0.013 0.000 2.596 183 S HA 0.261 4.730 4.470 -0.001 0.000 0.260 183 S C -1.848 172.754 174.600 0.005 0.000 1.336 183 S CA -0.755 57.456 58.200 0.019 0.000 0.993 183 S CB -0.749 62.473 63.200 0.038 0.000 0.923 183 S HN 0.522 nan 8.310 nan 0.000 0.567 184 P HA 0.179 nan 4.420 nan 0.000 0.275 184 P C -0.693 176.590 177.300 -0.028 0.000 1.227 184 P CA -0.311 62.785 63.100 -0.007 0.000 0.781 184 P CB 0.341 32.042 31.700 0.002 0.000 0.906 185 S N 1.916 117.592 115.700 -0.039 0.000 2.643 185 S HA -0.043 4.426 4.470 -0.001 0.000 0.310 185 S C 0.863 175.404 174.600 -0.099 0.000 1.253 185 S CA 0.186 58.346 58.200 -0.066 0.000 1.047 185 S CB -0.516 62.653 63.200 -0.051 0.000 0.767 185 S HN 0.267 nan 8.310 nan 0.000 0.498 186 I N 2.212 122.681 120.570 -0.169 0.000 2.577 186 I HA 0.300 4.470 4.170 -0.001 0.000 0.300 186 I C 0.493 176.493 176.117 -0.195 0.000 0.990 186 I CA -0.244 60.882 61.300 -0.291 0.000 1.283 186 I CB 1.370 39.022 38.000 -0.581 0.000 1.411 186 I HN 0.398 nan 8.210 nan 0.000 0.515 187 T N 6.027 120.486 114.554 -0.158 0.000 2.840 187 T HA 0.473 4.823 4.350 -0.001 0.000 0.287 187 T C -0.311 174.407 174.700 0.030 0.000 0.991 187 T CA -0.527 61.551 62.100 -0.037 0.000 0.964 187 T CB 0.884 69.756 68.868 0.006 0.000 0.954 187 T HN 0.260 nan 8.240 nan 0.000 0.438 188 L N 3.621 124.910 121.223 0.111 0.000 2.331 188 L HA 0.389 4.728 4.340 -0.001 0.000 0.278 188 L C 0.853 177.890 176.870 0.279 0.000 1.106 188 L CA -0.698 54.306 54.840 0.274 0.000 0.824 188 L CB 0.368 42.650 42.059 0.372 0.000 1.142 188 L HN 0.554 nan 8.230 nan 0.000 0.443 189 N N 3.374 122.256 118.700 0.303 0.000 2.968 189 N HA 0.155 4.894 4.740 -0.001 0.000 0.271 189 N C -1.402 174.309 175.510 0.334 0.000 1.174 189 N CA 0.001 53.198 53.050 0.244 0.000 1.096 189 N CB -0.108 38.489 38.487 0.182 0.000 1.403 189 N HN 0.432 nan 8.380 nan 0.000 0.522 190 Y N 1.952 122.366 120.300 0.191 0.000 2.521 190 Y HA 0.411 4.960 4.550 -0.001 0.000 0.332 190 Y C -2.581 173.404 175.900 0.142 0.000 1.121 190 Y CA -1.935 56.287 58.100 0.204 0.000 1.037 190 Y CB 1.789 40.459 38.460 0.351 0.000 1.330 190 Y HN 0.305 nan 8.280 nan 0.000 0.452 191 P HA 0.176 nan 4.420 nan 0.000 0.264 191 P C -1.195 176.161 177.300 0.092 0.000 1.193 191 P CA 0.443 63.496 63.100 -0.079 0.000 0.763 191 P CB 0.656 32.242 31.700 -0.190 0.000 0.810 192 R N 2.074 122.639 120.500 0.109 0.000 2.795 192 R HA 0.537 4.876 4.340 -0.001 0.000 0.275 192 R C -0.131 176.230 176.300 0.101 0.000 0.981 192 R CA -0.762 55.422 56.100 0.140 0.000 0.917 192 R CB 2.319 32.711 30.300 0.153 0.000 1.202 192 R HN 0.498 nan 8.270 nan 0.000 0.469 193 Q N 0.243 120.115 119.800 0.120 0.000 2.456 193 Q HA 0.350 4.690 4.340 -0.001 0.000 0.284 193 Q C -0.802 175.288 176.000 0.149 0.000 1.061 193 Q CA -0.858 55.009 55.803 0.107 0.000 0.799 193 Q CB 2.768 31.565 28.738 0.098 0.000 1.445 193 Q HN 0.769 nan 8.270 nan 0.000 0.411 194 S N 0.433 116.185 115.700 0.087 0.000 2.634 194 S HA 0.738 5.208 4.470 -0.001 0.000 0.261 194 S C -0.348 174.339 174.600 0.146 0.000 1.271 194 S CA -0.413 57.789 58.200 0.003 0.000 0.985 194 S CB 0.278 63.433 63.200 -0.074 0.000 0.968 194 S HN 0.501 nan 8.310 nan 0.000 0.568 195 F N -2.510 117.484 119.950 0.072 0.000 2.741 195 F HA 0.564 5.090 4.527 -0.001 0.000 0.313 195 F C -1.135 174.748 175.800 0.139 0.000 1.153 195 F CA -1.420 56.656 58.000 0.127 0.000 0.931 195 F CB 0.387 39.463 39.000 0.127 0.000 1.335 195 F HN 0.434 nan 8.300 nan 0.000 0.460 196 D N 1.396 122.042 120.400 0.409 0.000 2.346 196 D HA 0.157 4.797 4.640 -0.001 0.000 0.260 196 D C 1.258 177.695 176.300 0.228 0.000 1.252 196 D CA 0.538 54.632 54.000 0.155 0.000 0.895 196 D CB 1.487 42.295 40.800 0.014 0.000 1.097 196 D HN 0.749 nan 8.370 nan 0.000 0.489 197 T N 1.025 115.590 114.554 0.018 0.000 3.072 197 T HA 0.032 4.381 4.350 -0.001 0.000 0.266 197 T C 1.698 176.411 174.700 0.021 0.000 1.127 197 T CA 0.584 62.730 62.100 0.076 0.000 1.107 197 T CB 0.161 68.998 68.868 -0.052 0.000 0.910 197 T HN 0.292 nan 8.240 nan 0.000 0.513 198 A N 1.650 124.408 122.820 -0.103 0.000 1.872 198 A HA -0.018 4.302 4.320 -0.001 0.000 0.214 198 A C 2.079 179.556 177.584 -0.179 0.000 1.187 198 A CA 1.298 53.236 52.037 -0.166 0.000 0.614 198 A CB -0.855 17.985 19.000 -0.266 0.000 0.826 198 A HN 0.737 nan 8.150 nan 0.000 0.442 199 H N -2.763 116.128 119.070 -0.299 0.000 2.415 199 H HA 0.129 4.684 4.556 -0.001 0.000 0.297 199 H C -0.414 174.400 175.328 -0.858 0.000 1.048 199 H CA 0.496 56.119 56.048 -0.708 0.000 1.365 199 H CB 0.151 29.211 29.762 -1.170 0.000 1.421 199 H HN 0.462 nan 8.280 nan 0.000 0.533 200 F N 2.387 122.415 119.950 0.129 0.000 2.363 200 F HA 0.277 4.803 4.527 -0.001 0.000 0.366 200 F C -2.369 173.533 175.800 0.170 0.000 1.083 200 F CA -3.580 54.463 58.000 0.073 0.000 1.176 200 F CB 0.791 39.779 39.000 -0.020 0.000 1.432 200 F HN -0.106 nan 8.300 nan 0.000 0.482 201 P HA 0.010 nan 4.420 nan 0.000 0.267 201 P C 0.779 178.188 177.300 0.181 0.000 1.205 201 P CA 0.154 63.344 63.100 0.150 0.000 0.765 201 P CB 2.041 33.785 31.700 0.073 0.000 0.828 202 V N 0.825 120.843 119.914 0.173 0.000 2.992 202 V HA 0.126 4.245 4.120 -0.001 0.000 0.250 202 V C 0.808 176.950 176.094 0.081 0.000 1.090 202 V CA 0.692 63.085 62.300 0.154 0.000 1.101 202 V CB -1.042 30.878 31.823 0.161 0.000 0.743 202 V HN 0.343 nan 8.190 nan 0.000 0.468 203 E N 0.965 121.201 120.200 0.060 0.000 2.331 203 E HA 0.149 4.498 4.350 -0.001 0.000 0.272 203 E C 0.818 177.446 176.600 0.047 0.000 1.036 203 E CA 0.249 56.674 56.400 0.042 0.000 0.864 203 E CB 1.743 31.461 29.700 0.029 0.000 1.035 203 E HN 0.495 nan 8.360 nan 0.000 0.408 204 E N 3.043 123.275 120.200 0.053 0.000 2.051 204 E HA -0.240 4.109 4.350 -0.001 0.000 0.192 204 E C 1.179 177.804 176.600 0.041 0.000 0.991 204 E CA 1.420 57.861 56.400 0.068 0.000 0.799 204 E CB 0.236 30.007 29.700 0.119 0.000 0.748 204 E HN 0.338 nan 8.360 nan 0.000 0.449 205 K N -0.177 120.244 120.400 0.036 0.000 2.147 205 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 205 K C 2.102 178.704 176.600 0.003 0.000 1.049 205 K CA 0.932 57.224 56.287 0.007 0.000 0.936 205 K CB -0.078 32.433 32.500 0.018 0.000 0.722 205 K HN 0.154 nan 8.250 nan 0.000 0.446 206 A N 1.419 124.248 122.820 0.016 0.000 1.930 206 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 206 A C 2.340 179.937 177.584 0.021 0.000 1.175 206 A CA 1.599 53.646 52.037 0.016 0.000 0.627 206 A CB -0.485 18.529 19.000 0.023 0.000 0.815 206 A HN 0.311 nan 8.150 nan 0.000 0.443 207 A N 0.222 123.060 122.820 0.031 0.000 1.877 207 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 207 A C 2.100 179.700 177.584 0.027 0.000 1.186 207 A CA 1.509 53.569 52.037 0.038 0.000 0.620 207 A CB -0.615 18.416 19.000 0.051 0.000 0.822 207 A HN 0.489 nan 8.150 nan 0.000 0.443 208 I N -0.182 120.391 120.570 0.005 0.000 2.226 208 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 208 I C 2.941 179.057 176.117 -0.003 0.000 1.100 208 I CA 1.067 62.359 61.300 -0.014 0.000 1.374 208 I CB -0.404 37.547 38.000 -0.082 0.000 1.057 208 I HN 0.356 nan 8.210 nan 0.000 0.413 209 A N 0.059 122.876 122.820 -0.004 0.000 1.972 209 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 209 A C 2.317 179.907 177.584 0.011 0.000 1.169 209 A CA 1.795 53.832 52.037 -0.001 0.000 0.635 209 A CB -0.633 18.366 19.000 -0.002 0.000 0.810 209 A HN 0.518 nan 8.150 nan 0.000 0.446 210 Q N -1.042 118.769 119.800 0.018 0.000 2.172 210 Q HA -0.091 4.248 4.340 -0.001 0.000 0.200 210 Q C 1.928 177.959 176.000 0.051 0.000 0.964 210 Q CA 1.325 57.144 55.803 0.025 0.000 0.855 210 Q CB -0.164 28.579 28.738 0.009 0.000 0.918 210 Q HN 0.583 nan 8.270 nan 0.000 0.444 211 L N 0.371 121.627 121.223 0.055 0.000 2.109 211 L HA -0.065 4.274 4.340 -0.001 0.000 0.207 211 L C 2.234 179.138 176.870 0.056 0.000 1.086 211 L CA 1.552 56.441 54.840 0.083 0.000 0.760 211 L CB -0.354 41.765 42.059 0.101 0.000 0.910 211 L HN 0.038 nan 8.230 nan 0.000 0.437 212 R N -0.302 120.215 120.500 0.029 0.000 2.075 212 R HA -0.151 4.188 4.340 -0.001 0.000 0.230 212 R C 2.372 178.661 176.300 -0.018 0.000 1.140 212 R CA 2.178 58.279 56.100 0.002 0.000 0.928 212 R CB -0.568 29.730 30.300 -0.003 0.000 0.834 212 R HN 0.545 nan 8.270 nan 0.000 0.429 213 Q N -1.093 118.705 119.800 -0.003 0.000 2.077 213 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 213 Q C 2.029 178.008 176.000 -0.036 0.000 0.989 213 Q CA 1.880 57.675 55.803 -0.014 0.000 0.853 213 Q CB -0.354 28.389 28.738 0.009 0.000 0.907 213 Q HN 0.317 nan 8.270 nan 0.000 0.418 214 F N 0.812 120.676 119.950 -0.143 0.000 2.102 214 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 214 F C 2.209 177.832 175.800 -0.296 0.000 1.105 214 F CA 1.181 59.047 58.000 -0.223 0.000 1.239 214 F CB -0.500 38.328 39.000 -0.288 0.000 0.991 214 F HN 0.071 nan 8.300 nan 0.000 0.474 215 C N 0.800 119.907 119.300 -0.322 0.000 2.411 215 C HA -0.196 4.264 4.460 -0.001 0.000 0.279 215 C C 2.725 177.524 174.990 -0.317 0.000 1.288 215 C CA 1.213 60.001 59.018 -0.384 0.000 1.764 215 C CB -1.292 26.342 27.740 -0.176 0.000 1.974 215 C HN 0.568 nan 8.230 nan 0.000 0.498 216 Q N 0.454 120.119 119.800 -0.226 0.000 2.020 216 Q HA -0.083 4.256 4.340 -0.001 0.000 0.198 216 Q C 1.723 177.604 176.000 -0.199 0.000 0.974 216 Q CA 1.081 56.784 55.803 -0.166 0.000 0.829 216 Q CB -0.197 28.478 28.738 -0.105 0.000 0.894 216 Q HN 0.749 nan 8.270 nan 0.000 0.433 217 N N -0.094 118.462 118.700 -0.240 0.000 2.426 217 N HA -0.013 4.726 4.740 -0.001 0.000 0.205 217 N C 1.968 177.269 175.510 -0.349 0.000 1.040 217 N CA 1.034 53.952 53.050 -0.220 0.000 0.990 217 N CB -0.755 37.649 38.487 -0.139 0.000 1.215 217 N HN 0.198 nan 8.380 nan 0.000 0.491 218 G N 1.267 109.753 108.800 -0.524 0.000 2.503 218 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.221 218 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.221 218 G C 1.539 175.854 174.900 -0.976 0.000 1.131 218 G CA 1.478 46.122 45.100 -0.760 0.000 0.756 218 G HN 0.451 nan 8.290 nan 0.000 0.572 219 A N 0.499 122.524 122.820 -1.325 0.000 2.070 219 A HA 0.219 4.539 4.320 -0.001 0.000 0.220 219 A C 2.595 180.021 177.584 -0.264 0.000 1.159 219 A CA 1.925 53.476 52.037 -0.809 0.000 0.656 219 A CB -0.648 17.907 19.000 -0.741 0.000 0.800 219 A HN 0.525 nan 8.150 nan 0.000 0.453 220 G N -0.407 108.256 108.800 -0.228 0.000 2.408 220 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.215 220 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.215 220 G C 1.337 176.233 174.900 -0.006 0.000 1.156 220 G CA 0.777 45.827 45.100 -0.083 0.000 0.793 220 G HN 0.652 nan 8.290 nan 0.000 0.535 221 E N -0.699 119.494 120.200 -0.012 0.000 2.385 221 E HA 0.043 4.392 4.350 -0.001 0.000 0.194 221 E C 1.720 178.403 176.600 0.137 0.000 1.013 221 E CA -0.335 56.096 56.400 0.051 0.000 0.866 221 E CB -0.117 29.601 29.700 0.031 0.000 0.832 221 E HN 0.443 nan 8.360 nan 0.000 0.500 222 Y N 2.747 123.065 120.300 0.031 0.000 2.038 222 Y HA -0.417 4.132 4.550 -0.001 0.000 0.266 222 Y C 2.308 178.304 175.900 0.159 0.000 1.220 222 Y CA 2.454 60.641 58.100 0.146 0.000 1.107 222 Y CB -0.195 38.397 38.460 0.219 0.000 0.932 222 Y HN 0.057 nan 8.280 nan 0.000 0.500 223 E N -0.660 119.630 120.200 0.151 0.000 2.130 223 E HA -0.321 4.028 4.350 -0.001 0.000 0.196 223 E C 1.794 178.399 176.600 0.007 0.000 0.998 223 E CA 1.806 58.228 56.400 0.038 0.000 0.806 223 E CB -0.095 29.673 29.700 0.113 0.000 0.738 223 E HN 0.655 nan 8.360 nan 0.000 0.459 224 Q N -0.425 119.415 119.800 0.067 0.000 2.398 224 Q HA 0.033 4.373 4.340 -0.001 0.000 0.204 224 Q C 1.432 177.559 176.000 0.212 0.000 0.932 224 Q CA 0.761 56.638 55.803 0.124 0.000 0.916 224 Q CB 0.445 29.247 28.738 0.106 0.000 1.024 224 Q HN 0.309 nan 8.270 nan 0.000 0.504 225 Q N -0.410 119.478 119.800 0.146 0.000 2.316 225 Q HA 0.106 4.445 4.340 -0.001 0.000 0.235 225 Q C 1.383 177.476 176.000 0.156 0.000 0.863 225 Q CA -0.007 55.948 55.803 0.253 0.000 0.939 225 Q CB 0.541 29.402 28.738 0.206 0.000 1.108 225 Q HN 0.321 nan 8.270 nan 0.000 0.522 226 R N 0.619 121.036 120.500 -0.138 0.000 2.293 226 R HA -0.087 4.253 4.340 -0.001 0.000 0.219 226 R C 0.699 176.908 176.300 -0.152 0.000 1.091 226 R CA 1.518 57.459 56.100 -0.266 0.000 1.004 226 R CB -0.039 29.729 30.300 -0.887 0.000 0.865 226 R HN 0.028 nan 8.270 nan 0.000 0.469 227 D N 0.047 120.230 120.400 -0.362 0.000 2.354 227 D HA 0.033 4.672 4.640 -0.001 0.000 0.209 227 D C -0.500 175.274 176.300 -0.876 0.000 1.015 227 D CA 0.486 54.055 54.000 -0.719 0.000 0.867 227 D CB 0.149 40.358 40.800 -0.984 0.000 0.933 227 D HN 0.170 nan 8.370 nan 0.000 0.520 228 F N 1.993 121.874 119.950 -0.115 0.000 2.335 228 F HA 0.241 4.767 4.527 -0.001 0.000 0.365 228 F C -1.231 174.321 175.800 -0.415 0.000 1.122 228 F CA -2.372 55.534 58.000 -0.156 0.000 1.151 228 F CB 1.158 40.162 39.000 0.007 0.000 1.282 228 F HN -0.188 nan 8.300 nan 0.000 0.513 229 P HA -0.226 nan 4.420 nan 0.000 0.219 229 P C 1.306 178.461 177.300 -0.242 0.000 1.146 229 P CA 1.443 64.002 63.100 -0.902 0.000 0.808 229 P CB 0.201 31.099 31.700 -1.337 0.000 0.779 230 A N -0.412 122.426 122.820 0.030 0.000 2.119 230 A HA 0.072 4.391 4.320 -0.001 0.000 0.217 230 A C 1.241 178.960 177.584 0.225 0.000 1.153 230 A CA 0.689 52.892 52.037 0.278 0.000 0.692 230 A CB -0.685 18.480 19.000 0.276 0.000 0.799 230 A HN 0.104 nan 8.150 nan 0.000 0.458 231 V N 0.755 120.787 119.914 0.196 0.000 2.612 231 V HA 0.231 4.350 4.120 -0.001 0.000 0.301 231 V C -0.113 176.121 176.094 0.234 0.000 1.046 231 V CA -0.793 61.628 62.300 0.201 0.000 0.946 231 V CB 1.701 33.656 31.823 0.220 0.000 1.003 231 V HN 0.281 nan 8.190 nan 0.000 0.459 232 E N 3.289 123.606 120.200 0.194 0.000 2.110 232 E HA 0.226 4.575 4.350 -0.001 0.000 0.300 232 E C 0.950 177.682 176.600 0.220 0.000 1.278 232 E CA 0.043 56.551 56.400 0.179 0.000 1.365 232 E CB 0.745 30.512 29.700 0.112 0.000 1.283 232 E HN 0.882 nan 8.360 nan 0.000 0.490 233 G N 1.048 110.022 108.800 0.290 0.000 3.277 233 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.243 233 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.243 233 G C 0.726 175.919 174.900 0.488 0.000 1.107 233 G CA 0.079 45.386 45.100 0.344 0.000 0.771 233 G HN 0.345 nan 8.290 nan 0.000 0.544 234 T N -2.929 111.844 114.554 0.366 0.000 2.949 234 T HA 0.500 4.849 4.350 -0.001 0.000 0.287 234 T C 1.627 176.246 174.700 -0.135 0.000 1.034 234 T CA 0.404 62.681 62.100 0.295 0.000 1.018 234 T CB 1.701 70.727 68.868 0.263 0.000 1.135 234 T HN 0.102 nan 8.240 nan 0.000 0.532 235 S N 0.190 115.565 115.700 -0.542 0.000 2.414 235 S HA 0.026 4.496 4.470 -0.001 0.000 0.227 235 S C 1.107 175.515 174.600 -0.321 0.000 1.022 235 S CA 0.218 57.961 58.200 -0.763 0.000 0.958 235 S CB -0.790 61.877 63.200 -0.888 0.000 0.797 235 S HN 0.867 nan 8.310 nan 0.000 0.493 236 R N -0.136 120.238 120.500 -0.209 0.000 3.656 236 R HA -0.087 4.252 4.340 -0.001 0.000 0.297 236 R C -0.080 176.171 176.300 -0.082 0.000 1.166 236 R CA 0.854 56.781 56.100 -0.289 0.000 0.799 236 R CB -2.393 27.515 30.300 -0.653 0.000 1.285 236 R HN 0.482 nan 8.270 nan 0.000 0.477 237 L N -0.352 120.873 121.223 0.003 0.000 2.640 237 L HA 0.044 4.383 4.340 -0.001 0.000 0.230 237 L C 2.070 178.994 176.870 0.090 0.000 1.123 237 L CA 0.709 55.586 54.840 0.060 0.000 0.900 237 L CB 0.374 42.484 42.059 0.085 0.000 1.146 237 L HN 0.287 nan 8.230 nan 0.000 0.484 238 S N 0.352 116.125 115.700 0.121 0.000 2.399 238 S HA -0.174 4.295 4.470 -0.001 0.000 0.231 238 S C 2.134 176.770 174.600 0.060 0.000 1.022 238 S CA 0.942 59.207 58.200 0.109 0.000 0.983 238 S CB -0.195 63.115 63.200 0.183 0.000 0.803 238 S HN 0.371 nan 8.310 nan 0.000 0.480 239 A N 1.943 124.790 122.820 0.045 0.000 1.873 239 A HA 0.042 4.361 4.320 -0.001 0.000 0.215 239 A C 2.468 180.034 177.584 -0.030 0.000 1.186 239 A CA 1.686 53.678 52.037 -0.075 0.000 0.616 239 A CB -1.179 17.688 19.000 -0.221 0.000 0.823 239 A HN 0.534 nan 8.150 nan 0.000 0.442 240 S N 0.058 115.776 115.700 0.031 0.000 2.368 240 S HA -0.086 4.383 4.470 -0.001 0.000 0.225 240 S C 1.803 176.432 174.600 0.047 0.000 1.030 240 S CA 1.243 59.469 58.200 0.043 0.000 0.999 240 S CB -0.303 62.938 63.200 0.068 0.000 0.844 240 S HN 0.384 nan 8.310 nan 0.000 0.459 241 L N 1.282 122.538 121.223 0.054 0.000 2.093 241 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 241 L C 2.684 179.585 176.870 0.051 0.000 1.085 241 L CA 1.728 56.604 54.840 0.061 0.000 0.755 241 L CB -1.779 40.314 42.059 0.057 0.000 0.904 241 L HN 0.333 nan 8.230 nan 0.000 0.435 242 A N -0.421 122.415 122.820 0.028 0.000 1.969 242 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 242 A C 2.187 179.775 177.584 0.006 0.000 1.169 242 A CA 1.948 53.995 52.037 0.015 0.000 0.635 242 A CB -0.608 18.384 19.000 -0.014 0.000 0.810 242 A HN 0.529 nan 8.150 nan 0.000 0.445 243 T N -5.016 109.534 114.554 -0.007 0.000 3.065 243 T HA 0.412 4.762 4.350 -0.001 0.000 0.252 243 T C 1.312 176.033 174.700 0.035 0.000 1.099 243 T CA 1.086 63.181 62.100 -0.009 0.000 1.063 243 T CB 0.266 69.105 68.868 -0.048 0.000 0.948 243 T HN 1.662 nan 8.240 nan 0.000 0.506 244 G N 0.433 109.264 108.800 0.052 0.000 2.131 244 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.223 244 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.223 244 G C 0.944 175.895 174.900 0.085 0.000 0.990 244 G CA -0.024 45.124 45.100 0.080 0.000 0.671 244 G HN 0.868 nan 8.290 nan 0.000 0.521 245 G N -0.724 108.116 108.800 0.066 0.000 2.534 245 G HA2 0.385 4.345 3.960 -0.001 0.000 0.217 245 G HA3 0.385 4.345 3.960 -0.001 0.000 0.217 245 G C 0.617 175.567 174.900 0.085 0.000 1.128 245 G CA 1.026 46.167 45.100 0.068 0.000 0.784 245 G HN 0.675 nan 8.290 nan 0.000 0.542 246 L N -0.259 121.017 121.223 0.089 0.000 2.465 246 L HA 0.464 4.803 4.340 -0.001 0.000 0.257 246 L C -0.344 176.590 176.870 0.107 0.000 0.988 246 L CA -0.944 53.955 54.840 0.098 0.000 0.827 246 L CB 2.577 44.694 42.059 0.097 0.000 1.397 246 L HN 0.076 nan 8.230 nan 0.000 0.410 247 S N 0.590 116.360 115.700 0.117 0.000 2.638 247 S HA 0.547 5.016 4.470 -0.001 0.000 0.298 247 S C -2.032 172.655 174.600 0.144 0.000 1.111 247 S CA -1.249 57.027 58.200 0.127 0.000 1.027 247 S CB 1.854 65.127 63.200 0.122 0.000 1.064 247 S HN 0.520 nan 8.310 nan 0.000 0.525 248 P HA -0.006 nan 4.420 nan 0.000 0.226 248 P C 0.919 178.342 177.300 0.206 0.000 1.153 248 P CA 0.681 63.879 63.100 0.164 0.000 0.777 248 P CB 0.123 31.927 31.700 0.174 0.000 0.794 249 R N -0.215 120.419 120.500 0.224 0.000 2.153 249 R HA 0.024 4.363 4.340 -0.001 0.000 0.218 249 R C 2.628 179.134 176.300 0.343 0.000 1.072 249 R CA 0.941 57.226 56.100 0.308 0.000 0.990 249 R CB -0.330 30.124 30.300 0.258 0.000 0.889 249 R HN 0.286 nan 8.270 nan 0.000 0.452 250 Q N -0.310 119.622 119.800 0.219 0.000 2.119 250 Q HA -0.153 4.186 4.340 -0.001 0.000 0.201 250 Q C 2.208 178.343 176.000 0.224 0.000 0.972 250 Q CA 1.406 57.320 55.803 0.185 0.000 0.847 250 Q CB -0.012 28.801 28.738 0.125 0.000 0.903 250 Q HN 0.384 nan 8.270 nan 0.000 0.433 251 C N 0.137 119.583 119.300 0.244 0.000 2.453 251 C HA -0.109 4.350 4.460 -0.001 0.000 0.277 251 C C 2.547 177.734 174.990 0.327 0.000 1.262 251 C CA 0.217 59.429 59.018 0.324 0.000 1.718 251 C CB -0.987 26.937 27.740 0.306 0.000 2.031 251 C HN 0.505 nan 8.230 nan 0.000 0.480 252 L N 0.803 122.177 121.223 0.252 0.000 1.970 252 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 252 L C 2.447 179.357 176.870 0.066 0.000 1.071 252 L CA 2.226 57.159 54.840 0.154 0.000 0.751 252 L CB -1.081 41.025 42.059 0.078 0.000 0.889 252 L HN 0.395 nan 8.230 nan 0.000 0.432 253 H N -1.389 117.758 119.070 0.129 0.000 2.387 253 H HA -0.096 4.460 4.556 -0.001 0.000 0.299 253 H C 2.216 177.595 175.328 0.084 0.000 1.090 253 H CA 1.570 57.674 56.048 0.093 0.000 1.332 253 H CB -0.134 29.671 29.762 0.071 0.000 1.386 253 H HN 0.212 nan 8.280 nan 0.000 0.516 254 R N 0.909 121.530 120.500 0.202 0.000 2.115 254 R HA -0.060 4.279 4.340 -0.001 0.000 0.230 254 R C 1.983 178.339 176.300 0.093 0.000 1.111 254 R CA 0.770 56.946 56.100 0.127 0.000 0.976 254 R CB -0.755 29.615 30.300 0.118 0.000 0.870 254 R HN 0.361 nan 8.270 nan 0.000 0.445 255 L N 0.145 121.450 121.223 0.137 0.000 1.988 255 L HA 0.007 4.346 4.340 -0.001 0.000 0.207 255 L C 1.938 178.847 176.870 0.066 0.000 1.071 255 L CA 1.774 56.681 54.840 0.112 0.000 0.744 255 L CB -0.616 41.599 42.059 0.261 0.000 0.893 255 L HN 0.272 nan 8.230 nan 0.000 0.433 256 L N -0.263 120.998 121.223 0.064 0.000 2.187 256 L HA -0.189 4.150 4.340 -0.001 0.000 0.213 256 L C 2.591 179.479 176.870 0.030 0.000 1.100 256 L CA 0.967 55.828 54.840 0.034 0.000 0.765 256 L CB -0.905 41.155 42.059 0.002 0.000 0.904 256 L HN 0.443 nan 8.230 nan 0.000 0.437 257 A N -0.490 122.355 122.820 0.041 0.000 1.969 257 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 257 A C 2.176 179.766 177.584 0.010 0.000 1.169 257 A CA 1.281 53.338 52.037 0.034 0.000 0.635 257 A CB -0.100 18.928 19.000 0.046 0.000 0.810 257 A HN 0.371 nan 8.150 nan 0.000 0.445 258 E N -0.722 119.476 120.200 -0.004 0.000 2.340 258 E HA 0.045 4.394 4.350 -0.001 0.000 0.198 258 E C -0.105 176.475 176.600 -0.033 0.000 0.961 258 E CA 0.343 56.725 56.400 -0.030 0.000 0.905 258 E CB 0.221 29.883 29.700 -0.063 0.000 0.884 258 E HN 0.529 nan 8.360 nan 0.000 0.491 259 Q N 0.621 120.409 119.800 -0.019 0.000 2.907 259 Q HA 0.252 4.591 4.340 -0.001 0.000 0.262 259 Q C -2.226 173.781 176.000 0.011 0.000 0.997 259 Q CA -1.740 54.057 55.803 -0.010 0.000 0.797 259 Q CB 1.442 30.173 28.738 -0.012 0.000 1.228 259 Q HN -0.041 nan 8.270 nan 0.000 0.466 260 P HA -0.189 nan 4.420 nan 0.000 0.216 260 P C 1.129 178.439 177.300 0.016 0.000 1.154 260 P CA 1.354 64.461 63.100 0.012 0.000 0.865 260 P CB 0.487 32.191 31.700 0.007 0.000 0.789 261 Q N -1.438 118.372 119.800 0.017 0.000 2.444 261 Q HA 0.153 4.493 4.340 -0.001 0.000 0.206 261 Q C 1.951 177.971 176.000 0.033 0.000 0.948 261 Q CA 0.486 56.302 55.803 0.021 0.000 0.946 261 Q CB -0.584 28.165 28.738 0.018 0.000 1.027 261 Q HN 0.164 nan 8.270 nan 0.000 0.513 262 A N 0.740 123.586 122.820 0.043 0.000 1.958 262 A HA -0.177 4.142 4.320 -0.001 0.000 0.221 262 A C 1.995 179.619 177.584 0.066 0.000 1.178 262 A CA 1.032 53.109 52.037 0.067 0.000 0.642 262 A CB -0.532 18.522 19.000 0.090 0.000 0.816 262 A HN 0.374 nan 8.150 nan 0.000 0.453 263 L N -0.720 120.534 121.223 0.051 0.000 2.291 263 L HA -0.077 4.263 4.340 -0.001 0.000 0.214 263 L C 0.470 177.359 176.870 0.031 0.000 1.120 263 L CA 1.215 56.083 54.840 0.046 0.000 0.799 263 L CB -0.274 41.801 42.059 0.026 0.000 0.925 263 L HN 0.388 nan 8.230 nan 0.000 0.446 264 D N -0.750 119.666 120.400 0.026 0.000 2.559 264 D HA 0.210 4.850 4.640 -0.001 0.000 0.234 264 D C 1.294 177.607 176.300 0.021 0.000 1.226 264 D CA 0.709 54.719 54.000 0.017 0.000 0.830 264 D CB 1.002 41.808 40.800 0.010 0.000 1.028 264 D HN 0.301 nan 8.370 nan 0.000 0.492 265 G N 0.546 109.365 108.800 0.032 0.000 2.175 265 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.244 265 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.244 265 G C 0.833 175.759 174.900 0.042 0.000 0.982 265 G CA -0.077 45.045 45.100 0.037 0.000 0.641 265 G HN 0.581 nan 8.290 nan 0.000 0.527 266 G N 0.298 109.121 108.800 0.039 0.000 2.516 266 G HA2 0.670 4.629 3.960 -0.001 0.000 0.276 266 G HA3 0.670 4.629 3.960 -0.001 0.000 0.276 266 G C 0.896 175.826 174.900 0.050 0.000 1.390 266 G CA 0.443 45.565 45.100 0.037 0.000 1.050 266 G HN 1.606 nan 8.290 nan 0.000 0.519 267 A N -2.093 120.752 122.820 0.041 0.000 2.520 267 A HA 0.490 4.809 4.320 -0.001 0.000 0.235 267 A C 1.662 179.279 177.584 0.054 0.000 1.065 267 A CA 1.432 53.496 52.037 0.045 0.000 0.764 267 A CB -0.476 18.534 19.000 0.016 0.000 1.002 267 A HN 2.559 nan 8.150 nan 0.000 0.502 268 G N 0.383 109.232 108.800 0.080 0.000 2.225 268 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.254 268 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.254 268 G C 1.330 176.337 174.900 0.178 0.000 0.988 268 G CA 1.232 46.397 45.100 0.107 0.000 0.625 268 G HN 2.079 nan 8.290 nan 0.000 0.527 269 S N -0.391 115.397 115.700 0.147 0.000 2.453 269 S HA 0.162 4.631 4.470 -0.001 0.000 0.231 269 S C 2.155 176.858 174.600 0.170 0.000 1.005 269 S CA 1.633 59.917 58.200 0.140 0.000 0.949 269 S CB 0.080 63.339 63.200 0.099 0.000 0.774 269 S HN 0.730 nan 8.310 nan 0.000 0.510 270 V N -0.198 119.858 119.914 0.236 0.000 2.488 270 V HA -0.003 4.116 4.120 -0.001 0.000 0.246 270 V C 2.080 178.386 176.094 0.352 0.000 1.046 270 V CA 1.364 63.846 62.300 0.302 0.000 1.053 270 V CB -0.860 31.181 31.823 0.363 0.000 0.679 270 V HN 0.701 nan 8.190 nan 0.000 0.458 271 W N 0.504 121.834 121.300 0.050 0.000 2.388 271 W HA -0.139 4.520 4.660 -0.001 0.000 0.294 271 W C 2.125 178.606 176.519 -0.065 0.000 1.212 271 W CA 1.579 58.778 57.345 -0.243 0.000 1.271 271 W CB -0.243 29.010 29.460 -0.345 0.000 1.126 271 W HN 0.239 nan 8.180 nan 0.000 0.535 272 L N 1.570 122.873 121.223 0.133 0.000 2.083 272 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 272 L C 2.064 178.875 176.870 -0.098 0.000 1.083 272 L CA 2.696 57.537 54.840 0.003 0.000 0.752 272 L CB -1.552 40.567 42.059 0.100 0.000 0.899 272 L HN 0.119 nan 8.230 nan 0.000 0.433 273 N N -0.495 118.203 118.700 -0.003 0.000 2.094 273 N HA -0.237 4.502 4.740 -0.001 0.000 0.191 273 N C 1.709 177.228 175.510 0.015 0.000 1.023 273 N CA 1.674 54.742 53.050 0.030 0.000 0.857 273 N CB -0.093 38.478 38.487 0.139 0.000 1.013 273 N HN 0.410 nan 8.380 nan 0.000 0.426 274 E N 0.189 120.373 120.200 -0.027 0.000 2.150 274 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 274 E C 1.998 178.500 176.600 -0.164 0.000 0.985 274 E CA 0.575 56.945 56.400 -0.051 0.000 0.814 274 E CB -0.313 29.279 29.700 -0.179 0.000 0.752 274 E HN 0.523 nan 8.360 nan 0.000 0.466 275 L N 0.328 121.357 121.223 -0.324 0.000 2.376 275 L HA -0.014 4.325 4.340 -0.001 0.000 0.219 275 L C 2.204 178.899 176.870 -0.291 0.000 1.133 275 L CA 0.453 55.109 54.840 -0.306 0.000 0.816 275 L CB -0.178 41.677 42.059 -0.340 0.000 0.933 275 L HN 0.072 nan 8.230 nan 0.000 0.449 276 I N -2.400 117.953 120.570 -0.361 0.000 2.852 276 I HA -0.164 4.005 4.170 -0.001 0.000 0.264 276 I C 2.001 177.968 176.117 -0.250 0.000 1.179 276 I CA 0.813 61.789 61.300 -0.541 0.000 1.480 276 I CB -0.127 37.464 38.000 -0.683 0.000 1.111 276 I HN 0.298 nan 8.210 nan 0.000 0.441 277 W N 1.579 122.762 121.300 -0.194 0.000 2.381 277 W HA -0.120 4.539 4.660 -0.001 0.000 0.301 277 W C 2.870 179.270 176.519 -0.199 0.000 1.205 277 W CA 1.003 58.122 57.345 -0.376 0.000 1.285 277 W CB -0.099 29.078 29.460 -0.471 0.000 1.133 277 W HN -0.010 nan 8.180 nan 0.000 0.521 278 R N 0.783 121.362 120.500 0.130 0.000 2.083 278 R HA -0.200 4.139 4.340 -0.001 0.000 0.237 278 R C 1.984 178.346 176.300 0.104 0.000 1.137 278 R CA 1.892 58.077 56.100 0.141 0.000 0.951 278 R CB -0.367 29.964 30.300 0.051 0.000 0.851 278 R HN 0.061 nan 8.270 nan 0.000 0.434 279 E N 0.091 120.287 120.200 -0.007 0.000 2.051 279 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 279 E C 1.756 178.246 176.600 -0.183 0.000 0.991 279 E CA 1.107 57.488 56.400 -0.032 0.000 0.799 279 E CB -0.469 29.143 29.700 -0.147 0.000 0.748 279 E HN 0.310 nan 8.360 nan 0.000 0.449 280 F N 1.349 120.982 119.950 -0.528 0.000 2.043 280 F HA -0.288 4.239 4.527 -0.001 0.000 0.297 280 F C 2.193 177.737 175.800 -0.426 0.000 1.121 280 F CA 1.479 58.909 58.000 -0.949 0.000 1.199 280 F CB -0.765 37.612 39.000 -1.037 0.000 0.968 280 F HN -0.017 nan 8.300 nan 0.000 0.478 281 Y N 0.572 120.755 120.300 -0.195 0.000 2.207 281 Y HA -0.161 4.388 4.550 -0.001 0.000 0.287 281 Y C 2.659 178.503 175.900 -0.093 0.000 1.156 281 Y CA 1.639 59.630 58.100 -0.182 0.000 1.182 281 Y CB -0.882 37.573 38.460 -0.009 0.000 0.979 281 Y HN 0.076 nan 8.280 nan 0.000 0.521 282 R N -1.139 119.453 120.500 0.153 0.000 2.090 282 R HA -0.090 4.249 4.340 -0.001 0.000 0.228 282 R C 1.925 178.281 176.300 0.092 0.000 1.110 282 R CA 1.269 57.466 56.100 0.161 0.000 0.973 282 R CB -0.460 29.982 30.300 0.235 0.000 0.869 282 R HN 0.565 nan 8.270 nan 0.000 0.440 283 H N -0.058 118.969 119.070 -0.071 0.000 2.395 283 H HA -0.082 4.474 4.556 -0.001 0.000 0.299 283 H C 2.021 177.388 175.328 0.065 0.000 1.070 283 H CA 0.622 56.672 56.048 0.002 0.000 1.356 283 H CB 0.202 30.077 29.762 0.187 0.000 1.401 283 H HN 0.024 nan 8.280 nan 0.000 0.524 284 L N 1.778 123.034 121.223 0.054 0.000 1.989 284 L HA -0.173 4.166 4.340 -0.001 0.000 0.211 284 L C 2.464 179.453 176.870 0.200 0.000 1.071 284 L CA 1.413 56.288 54.840 0.058 0.000 0.749 284 L CB -0.725 41.143 42.059 -0.318 0.000 0.890 284 L HN 0.336 nan 8.230 nan 0.000 0.431 285 I N -4.520 116.118 120.570 0.113 0.000 2.614 285 I HA -0.184 3.986 4.170 -0.001 0.000 0.258 285 I C 1.915 178.061 176.117 0.048 0.000 1.189 285 I CA 1.519 62.889 61.300 0.117 0.000 1.462 285 I CB -0.985 37.072 38.000 0.095 0.000 1.092 285 I HN 0.112 nan 8.210 nan 0.000 0.442 286 T N 0.512 115.039 114.554 -0.046 0.000 2.821 286 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 286 T C 1.461 175.895 174.700 -0.444 0.000 1.046 286 T CA 1.778 63.721 62.100 -0.262 0.000 1.139 286 T CB -0.340 68.244 68.868 -0.473 0.000 0.871 286 T HN 0.461 nan 8.240 nan 0.000 0.454 287 Y N 0.048 120.327 120.300 -0.034 0.000 2.503 287 Y HA 0.166 4.715 4.550 -0.001 0.000 0.278 287 Y C 1.058 176.744 175.900 -0.356 0.000 1.111 287 Y CA 0.137 58.139 58.100 -0.163 0.000 1.270 287 Y CB 0.405 38.774 38.460 -0.152 0.000 1.063 287 Y HN 0.274 nan 8.280 nan 0.000 0.548 288 H N -0.293 118.868 119.070 0.152 0.000 2.423 288 H HA 0.229 4.784 4.556 -0.001 0.000 0.237 288 H C -2.121 173.256 175.328 0.081 0.000 1.391 288 H CA -1.805 54.326 56.048 0.138 0.000 1.453 288 H CB 1.029 30.938 29.762 0.246 0.000 1.484 288 H HN 0.133 nan 8.280 nan 0.000 0.505 289 P HA -0.156 nan 4.420 nan 0.000 0.220 289 P C 1.812 179.150 177.300 0.063 0.000 1.148 289 P CA 1.099 64.231 63.100 0.054 0.000 0.803 289 P CB 0.307 32.016 31.700 0.014 0.000 0.782 290 S N -0.649 115.100 115.700 0.082 0.000 2.465 290 S HA -0.126 4.344 4.470 -0.001 0.000 0.241 290 S C 1.803 176.453 174.600 0.082 0.000 1.000 290 S CA 0.935 59.176 58.200 0.070 0.000 0.964 290 S CB -1.626 61.615 63.200 0.069 0.000 0.763 290 S HN 0.122 nan 8.310 nan 0.000 0.512 291 L N 0.236 121.531 121.223 0.120 0.000 2.275 291 L HA -0.013 4.326 4.340 -0.001 0.000 0.215 291 L C 2.180 179.082 176.870 0.053 0.000 1.119 291 L CA 0.561 55.477 54.840 0.126 0.000 0.790 291 L CB -0.643 41.512 42.059 0.159 0.000 0.919 291 L HN 0.466 nan 8.230 nan 0.000 0.443 292 C N -0.426 118.879 119.300 0.009 0.000 2.594 292 C HA -0.002 4.457 4.460 -0.001 0.000 0.265 292 C C 1.778 176.651 174.990 -0.195 0.000 1.351 292 C CA 0.067 59.042 59.018 -0.070 0.000 1.744 292 C CB -0.771 26.948 27.740 -0.034 0.000 1.890 292 C HN 0.347 nan 8.230 nan 0.000 0.551 293 K N 0.209 120.525 120.400 -0.139 0.000 2.681 293 K HA 0.164 4.484 4.320 -0.001 0.000 0.211 293 K C -0.097 176.432 176.600 -0.119 0.000 1.075 293 K CA -0.152 56.039 56.287 -0.160 0.000 1.141 293 K CB -0.185 32.301 32.500 -0.023 0.000 0.896 293 K HN 0.403 nan 8.250 nan 0.000 0.470 294 H N -0.111 118.994 119.070 0.059 0.000 2.958 294 H HA -0.168 4.387 4.556 -0.001 0.000 0.274 294 H C -0.412 174.983 175.328 0.112 0.000 1.184 294 H CA 0.632 56.701 56.048 0.036 0.000 1.143 294 H CB -1.137 28.576 29.762 -0.082 0.000 1.297 294 H HN 0.273 nan 8.280 nan 0.000 0.356 295 R N 1.048 121.679 120.500 0.218 0.000 2.486 295 R HA 0.379 4.719 4.340 -0.001 0.000 0.286 295 R C -2.003 174.472 176.300 0.292 0.000 0.999 295 R CA -1.646 54.583 56.100 0.214 0.000 0.993 295 R CB 1.086 31.458 30.300 0.120 0.000 1.084 295 R HN 0.128 nan 8.270 nan 0.000 0.487 296 P HA 0.156 nan 4.420 nan 0.000 0.280 296 P C 0.112 177.464 177.300 0.088 0.000 1.272 296 P CA -0.468 62.739 63.100 0.179 0.000 0.819 296 P CB 0.768 32.570 31.700 0.170 0.000 1.122 297 F N 0.713 120.610 119.950 -0.089 0.000 2.270 297 F HA 0.204 4.730 4.527 -0.001 0.000 0.295 297 F C 1.190 176.939 175.800 -0.086 0.000 1.087 297 F CA 0.645 58.595 58.000 -0.084 0.000 1.365 297 F CB 0.132 39.063 39.000 -0.114 0.000 1.056 297 F HN 0.060 nan 8.300 nan 0.000 0.506 298 I N 1.097 121.681 120.570 0.024 0.000 2.269 298 I HA 0.154 4.323 4.170 -0.001 0.000 0.293 298 I C 1.401 177.381 176.117 -0.230 0.000 1.106 298 I CA -0.225 60.997 61.300 -0.130 0.000 1.248 298 I CB 0.770 38.609 38.000 -0.269 0.000 1.444 298 I HN 0.173 nan 8.210 nan 0.000 0.497 299 A N 8.943 131.692 122.820 -0.118 0.000 1.915 299 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 299 A C 1.986 179.568 177.584 -0.004 0.000 1.198 299 A CA 2.058 54.073 52.037 -0.038 0.000 0.647 299 A CB -0.713 18.298 19.000 0.018 0.000 0.825 299 A HN 0.972 nan 8.150 nan 0.000 0.456 300 W N 1.009 122.330 121.300 0.035 0.000 2.468 300 W HA -0.130 4.530 4.660 -0.000 0.000 0.262 300 W C 1.505 178.028 176.519 0.005 0.000 1.241 300 W CA 1.631 58.982 57.345 0.010 0.000 1.232 300 W CB -1.502 27.952 29.460 -0.010 0.000 1.124 300 W HN 0.499 nan 8.180 nan 0.000 0.597 301 T N -1.742 112.492 114.554 -0.532 0.000 2.962 301 T HA -0.195 4.155 4.350 -0.001 0.000 0.270 301 T C 1.165 175.867 174.700 0.004 0.000 1.088 301 T CA 1.482 63.320 62.100 -0.437 0.000 1.127 301 T CB -0.607 67.989 68.868 -0.453 0.000 0.883 301 T HN -0.111 nan 8.240 nan 0.000 0.493 302 D N 1.400 121.848 120.400 0.080 0.000 2.378 302 D HA 0.045 4.684 4.640 -0.001 0.000 0.222 302 D C 2.074 178.434 176.300 0.099 0.000 0.980 302 D CA 0.381 54.488 54.000 0.179 0.000 0.907 302 D CB -0.084 40.800 40.800 0.140 0.000 0.899 302 D HN 0.491 nan 8.370 nan 0.000 0.527 303 R N -0.684 119.845 120.500 0.048 0.000 2.280 303 R HA 0.130 4.470 4.340 -0.001 0.000 0.195 303 R C 0.392 176.590 176.300 -0.170 0.000 0.935 303 R CA -0.106 55.989 56.100 -0.007 0.000 1.033 303 R CB 0.734 31.075 30.300 0.068 0.000 0.964 303 R HN -0.034 nan 8.270 nan 0.000 0.489 304 V N 2.835 122.533 119.914 -0.361 0.000 2.585 304 V HA -0.053 4.066 4.120 -0.001 0.000 0.296 304 V C 0.532 176.079 176.094 -0.911 0.000 1.035 304 V CA 0.322 62.155 62.300 -0.779 0.000 1.084 304 V CB 1.122 32.101 31.823 -1.408 0.000 0.953 304 V HN 0.183 nan 8.190 nan 0.000 0.483 305 Q N 4.442 123.865 119.800 -0.627 0.000 2.553 305 Q HA 0.152 4.491 4.340 -0.001 0.000 0.221 305 Q C -0.471 175.299 176.000 -0.384 0.000 1.219 305 Q CA 0.052 55.616 55.803 -0.400 0.000 0.955 305 Q CB 0.151 28.759 28.738 -0.216 0.000 1.399 305 Q HN 0.672 nan 8.270 nan 0.000 0.551 306 W N 1.283 122.541 121.300 -0.069 0.000 2.148 306 W HA 0.081 4.741 4.660 -0.001 0.000 0.347 306 W C 0.990 177.476 176.519 -0.055 0.000 1.288 306 W CA -0.508 56.797 57.345 -0.067 0.000 1.252 306 W CB 0.417 29.826 29.460 -0.085 0.000 1.156 306 W HN 0.314 nan 8.180 nan 0.000 0.580 307 Q N 1.369 121.295 119.800 0.211 0.000 2.295 307 Q HA 0.195 4.534 4.340 -0.001 0.000 0.259 307 Q C -0.474 175.572 176.000 0.078 0.000 0.976 307 Q CA 0.179 56.047 55.803 0.108 0.000 0.923 307 Q CB 0.804 29.606 28.738 0.107 0.000 1.185 307 Q HN 0.295 nan 8.270 nan 0.000 0.410 308 S N 4.436 120.159 115.700 0.037 0.000 2.473 308 S HA 0.324 4.793 4.470 -0.001 0.000 0.312 308 S C -0.482 174.110 174.600 -0.013 0.000 1.087 308 S CA -0.583 57.621 58.200 0.006 0.000 1.077 308 S CB -0.109 63.088 63.200 -0.005 0.000 1.065 308 S HN 0.492 nan 8.310 nan 0.000 0.510 309 N N 3.785 122.477 118.700 -0.014 0.000 2.621 309 N HA 0.281 5.021 4.740 -0.001 0.000 0.271 309 N C -2.626 172.872 175.510 -0.021 0.000 1.181 309 N CA -1.617 51.404 53.050 -0.048 0.000 0.805 309 N CB 1.815 40.245 38.487 -0.094 0.000 1.351 309 N HN 0.091 nan 8.380 nan 0.000 0.539 310 P HA -0.010 nan 4.420 nan 0.000 0.218 310 P C 1.025 178.338 177.300 0.023 0.000 1.149 310 P CA 0.961 64.059 63.100 -0.003 0.000 0.817 310 P CB 0.456 32.149 31.700 -0.012 0.000 0.785 311 A N -1.061 121.758 122.820 -0.002 0.000 1.898 311 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 311 A C 2.027 179.709 177.584 0.163 0.000 1.181 311 A CA 1.420 53.480 52.037 0.040 0.000 0.620 311 A CB -1.676 17.313 19.000 -0.018 0.000 0.819 311 A HN 0.265 nan 8.150 nan 0.000 0.442 312 H N -1.556 117.555 119.070 0.068 0.000 2.357 312 H HA -0.074 4.482 4.556 -0.001 0.000 0.301 312 H C 2.097 177.507 175.328 0.137 0.000 1.082 312 H CA 1.131 57.243 56.048 0.106 0.000 1.342 312 H CB 0.013 29.826 29.762 0.084 0.000 1.389 312 H HN 0.421 nan 8.280 nan 0.000 0.511 313 L N 1.266 122.616 121.223 0.211 0.000 2.046 313 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 313 L C 2.507 179.499 176.870 0.202 0.000 1.077 313 L CA 1.658 56.593 54.840 0.158 0.000 0.747 313 L CB -0.588 41.500 42.059 0.049 0.000 0.896 313 L HN 0.260 nan 8.230 nan 0.000 0.432 314 Q N -0.671 119.209 119.800 0.133 0.000 2.084 314 Q HA -0.215 4.124 4.340 -0.001 0.000 0.202 314 Q C 2.086 178.149 176.000 0.105 0.000 0.978 314 Q CA 1.850 57.705 55.803 0.087 0.000 0.844 314 Q CB -0.240 28.536 28.738 0.063 0.000 0.898 314 Q HN 0.638 nan 8.270 nan 0.000 0.426 315 A N 0.103 123.020 122.820 0.163 0.000 1.930 315 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 315 A C 1.692 179.389 177.584 0.189 0.000 1.175 315 A CA 1.206 53.338 52.037 0.158 0.000 0.627 315 A CB -1.162 17.953 19.000 0.191 0.000 0.815 315 A HN 0.784 nan 8.150 nan 0.000 0.443 316 W N 0.678 122.015 121.300 0.062 0.000 2.378 316 W HA -0.201 4.458 4.660 -0.001 0.000 0.313 316 W C 2.288 178.803 176.519 -0.006 0.000 1.197 316 W CA 2.090 59.476 57.345 0.068 0.000 1.304 316 W CB -0.456 29.078 29.460 0.122 0.000 1.148 316 W HN 0.427 nan 8.180 nan 0.000 0.494 317 Q N -0.091 119.677 119.800 -0.054 0.000 2.152 317 Q HA -0.255 4.085 4.340 -0.001 0.000 0.206 317 Q C 1.851 177.667 176.000 -0.308 0.000 0.985 317 Q CA 2.160 57.634 55.803 -0.549 0.000 0.863 317 Q CB -0.403 27.969 28.738 -0.611 0.000 0.904 317 Q HN 0.530 nan 8.270 nan 0.000 0.422 318 E N -0.808 119.318 120.200 -0.123 0.000 2.478 318 E HA 0.086 4.436 4.350 -0.001 0.000 0.194 318 E C 0.498 177.076 176.600 -0.036 0.000 1.045 318 E CA 0.302 56.675 56.400 -0.045 0.000 0.868 318 E CB 0.464 30.165 29.700 0.002 0.000 0.885 318 E HN 0.437 nan 8.360 nan 0.000 0.505 319 G N 2.630 111.387 108.800 -0.072 0.000 2.326 319 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.286 319 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.286 319 G C 0.152 175.060 174.900 0.013 0.000 1.096 319 G CA -0.014 45.062 45.100 -0.039 0.000 1.003 319 G HN 0.022 nan 8.290 nan 0.000 0.503 320 K N 0.262 120.668 120.400 0.010 0.000 2.972 320 K HA 0.204 4.524 4.320 -0.001 0.000 0.209 320 K C 1.703 178.297 176.600 -0.010 0.000 1.128 320 K CA 0.495 56.764 56.287 -0.029 0.000 1.024 320 K CB 0.330 32.824 32.500 -0.010 0.000 0.754 320 K HN 0.575 nan 8.250 nan 0.000 0.454 321 T N -3.149 111.430 114.554 0.042 0.000 3.067 321 T HA 0.068 4.417 4.350 -0.001 0.000 0.261 321 T C 1.436 176.215 174.700 0.131 0.000 1.110 321 T CA 1.026 63.210 62.100 0.140 0.000 1.113 321 T CB 0.118 69.051 68.868 0.109 0.000 0.917 321 T HN 0.392 nan 8.240 nan 0.000 0.499 322 G N 0.329 109.112 108.800 -0.027 0.000 2.175 322 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.244 322 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.244 322 G C -0.204 174.715 174.900 0.031 0.000 0.982 322 G CA -0.101 44.958 45.100 -0.069 0.000 0.641 322 G HN 0.609 nan 8.290 nan 0.000 0.527 323 Y N 0.465 120.859 120.300 0.157 0.000 2.491 323 Y HA 0.448 4.998 4.550 -0.001 0.000 0.334 323 Y C -0.954 175.049 175.900 0.171 0.000 0.969 323 Y CA -1.915 56.261 58.100 0.126 0.000 1.241 323 Y CB 1.748 40.138 38.460 -0.117 0.000 1.105 323 Y HN -0.021 nan 8.280 nan 0.000 0.503 324 P HA -0.293 nan 4.420 nan 0.000 0.217 324 P C 1.767 179.178 177.300 0.184 0.000 1.158 324 P CA 1.530 64.725 63.100 0.158 0.000 0.887 324 P CB 0.332 32.006 31.700 -0.043 0.000 0.792 325 I N -1.248 119.458 120.570 0.226 0.000 2.394 325 I HA -0.171 3.999 4.170 -0.001 0.000 0.251 325 I C 1.907 178.139 176.117 0.192 0.000 1.136 325 I CA 1.421 62.871 61.300 0.250 0.000 1.425 325 I CB -0.493 37.666 38.000 0.266 0.000 1.079 325 I HN -0.230 nan 8.210 nan 0.000 0.425 326 V N 0.363 120.350 119.914 0.122 0.000 2.323 326 V HA -0.211 3.908 4.120 -0.001 0.000 0.244 326 V C 2.116 178.230 176.094 0.033 0.000 1.041 326 V CA 1.925 64.241 62.300 0.025 0.000 1.025 326 V CB -0.831 30.858 31.823 -0.223 0.000 0.656 326 V HN 0.341 nan 8.190 nan 0.000 0.451 327 D N 0.739 121.190 120.400 0.085 0.000 2.117 327 D HA -0.095 4.544 4.640 -0.001 0.000 0.198 327 D C 2.222 178.573 176.300 0.085 0.000 0.982 327 D CA 1.646 55.704 54.000 0.097 0.000 0.828 327 D CB -0.394 40.544 40.800 0.229 0.000 0.967 327 D HN 0.406 nan 8.370 nan 0.000 0.464 328 A N 0.913 123.806 122.820 0.120 0.000 1.933 328 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 328 A C 2.282 179.842 177.584 -0.041 0.000 1.175 328 A CA 2.107 54.188 52.037 0.072 0.000 0.628 328 A CB -0.677 18.370 19.000 0.079 0.000 0.814 328 A HN 0.230 nan 8.150 nan 0.000 0.444 329 A N -0.874 122.002 122.820 0.094 0.000 1.902 329 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 329 A C 2.139 179.639 177.584 -0.140 0.000 1.181 329 A CA 1.957 54.011 52.037 0.027 0.000 0.623 329 A CB -0.435 18.599 19.000 0.057 0.000 0.818 329 A HN 0.422 nan 8.150 nan 0.000 0.443 330 M N -0.474 119.048 119.600 -0.129 0.000 2.200 330 M HA -0.031 4.448 4.480 -0.001 0.000 0.265 330 M C 2.078 178.279 176.300 -0.166 0.000 1.066 330 M CA 1.091 56.284 55.300 -0.178 0.000 1.127 330 M CB -1.187 31.276 32.600 -0.229 0.000 1.379 330 M HN 0.342 nan 8.290 nan 0.000 0.420 331 R N 0.138 120.552 120.500 -0.143 0.000 2.075 331 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 331 R C 2.066 178.130 176.300 -0.393 0.000 1.126 331 R CA 1.154 57.197 56.100 -0.094 0.000 0.963 331 R CB -0.940 29.435 30.300 0.126 0.000 0.858 331 R HN 0.579 nan 8.270 nan 0.000 0.435 332 Q N 0.808 120.085 119.800 -0.871 0.000 2.030 332 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 332 Q C 2.141 177.862 176.000 -0.465 0.000 0.986 332 Q CA 1.654 56.727 55.803 -1.216 0.000 0.843 332 Q CB -0.133 28.048 28.738 -0.928 0.000 0.904 332 Q HN 0.188 nan 8.270 nan 0.000 0.420 333 L N 1.459 122.485 121.223 -0.327 0.000 1.955 333 L HA -0.217 4.122 4.340 -0.001 0.000 0.213 333 L C 1.785 178.560 176.870 -0.158 0.000 1.072 333 L CA 2.083 56.773 54.840 -0.249 0.000 0.755 333 L CB -0.895 40.973 42.059 -0.320 0.000 0.888 333 L HN 0.245 nan 8.230 nan 0.000 0.432 334 N N -0.175 118.456 118.700 -0.114 0.000 2.192 334 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 334 N C 1.795 177.313 175.510 0.014 0.000 1.013 334 N CA 1.655 54.688 53.050 -0.028 0.000 0.863 334 N CB -0.478 38.024 38.487 0.025 0.000 0.990 334 N HN 0.678 nan 8.380 nan 0.000 0.430 335 S N -1.888 113.828 115.700 0.026 0.000 2.535 335 S HA 0.078 4.547 4.470 -0.001 0.000 0.214 335 S C 1.506 176.213 174.600 0.179 0.000 0.980 335 S CA 0.731 59.010 58.200 0.133 0.000 0.907 335 S CB 0.203 63.562 63.200 0.266 0.000 0.790 335 S HN 0.440 nan 8.310 nan 0.000 0.510 336 T N -3.968 110.670 114.554 0.141 0.000 3.009 336 T HA 0.518 4.867 4.350 -0.001 0.000 0.267 336 T C 1.517 176.321 174.700 0.173 0.000 0.942 336 T CA 0.697 62.946 62.100 0.248 0.000 0.883 336 T CB 0.096 69.193 68.868 0.381 0.000 1.192 336 T HN 1.106 nan 8.240 nan 0.000 0.524 337 G N 0.629 109.454 108.800 0.041 0.000 2.159 337 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.256 337 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.256 337 G C -0.234 174.632 174.900 -0.057 0.000 0.977 337 G CA 0.186 45.244 45.100 -0.070 0.000 0.652 337 G HN 0.750 nan 8.290 nan 0.000 0.531 338 W N -0.184 121.018 121.300 -0.163 0.000 3.032 338 W HA 0.805 5.464 4.660 -0.001 0.000 0.335 338 W C -0.673 175.772 176.519 -0.125 0.000 1.154 338 W CA -1.271 55.995 57.345 -0.130 0.000 1.204 338 W CB 1.316 30.841 29.460 0.108 0.000 1.416 338 W HN 0.150 nan 8.180 nan 0.000 0.521 339 M N 5.253 124.361 119.600 -0.819 0.000 2.386 339 M HA 0.223 4.703 4.480 -0.001 0.000 0.293 339 M C -0.900 174.641 176.300 -1.264 0.000 1.120 339 M CA -0.758 54.078 55.300 -0.773 0.000 0.909 339 M CB 1.571 33.842 32.600 -0.548 0.000 1.661 339 M HN 0.564 nan 8.290 nan 0.000 0.452 340 H N 2.894 121.358 119.070 -1.010 0.000 2.972 340 H HA -0.020 4.536 4.556 -0.001 0.000 0.343 340 H C 0.348 175.320 175.328 -0.594 0.000 1.054 340 H CA 1.515 57.070 56.048 -0.821 0.000 1.412 340 H CB 0.930 30.417 29.762 -0.457 0.000 1.385 340 H HN 0.920 nan 8.280 nan 0.000 0.600 341 N N 3.355 121.679 118.700 -0.627 0.000 2.061 341 N HA -0.236 4.503 4.740 -0.001 0.000 0.193 341 N C 1.992 177.327 175.510 -0.291 0.000 1.030 341 N CA 1.866 54.660 53.050 -0.426 0.000 0.856 341 N CB -0.069 38.165 38.487 -0.421 0.000 1.023 341 N HN 0.550 nan 8.380 nan 0.000 0.424 342 R N 0.589 121.012 120.500 -0.129 0.000 2.103 342 R HA -0.013 4.327 4.340 -0.001 0.000 0.242 342 R C 1.963 178.147 176.300 -0.193 0.000 1.142 342 R CA 1.517 57.479 56.100 -0.230 0.000 0.960 342 R CB -0.862 29.227 30.300 -0.352 0.000 0.858 342 R HN 0.443 nan 8.270 nan 0.000 0.439 343 L N -0.147 120.980 121.223 -0.159 0.000 2.217 343 L HA -0.003 4.337 4.340 -0.001 0.000 0.211 343 L C 2.510 179.323 176.870 -0.095 0.000 1.107 343 L CA 1.133 55.899 54.840 -0.123 0.000 0.783 343 L CB -0.390 41.583 42.059 -0.143 0.000 0.919 343 L HN 0.182 nan 8.230 nan 0.000 0.442 344 R N -0.183 120.224 120.500 -0.155 0.000 2.115 344 R HA -0.086 4.254 4.340 -0.001 0.000 0.230 344 R C 2.259 178.432 176.300 -0.210 0.000 1.111 344 R CA 1.199 57.258 56.100 -0.067 0.000 0.976 344 R CB -0.258 29.971 30.300 -0.118 0.000 0.870 344 R HN 0.379 nan 8.270 nan 0.000 0.445 345 M N 0.179 119.601 119.600 -0.297 0.000 2.099 345 M HA -0.121 4.359 4.480 -0.001 0.000 0.262 345 M C 2.284 178.333 176.300 -0.417 0.000 1.067 345 M CA 1.661 56.726 55.300 -0.391 0.000 1.124 345 M CB -0.266 32.077 32.600 -0.428 0.000 1.353 345 M HN 0.074 nan 8.290 nan 0.000 0.410 346 I N 0.216 120.629 120.570 -0.260 0.000 2.179 346 I HA -0.289 3.881 4.170 -0.001 0.000 0.242 346 I C 2.705 178.840 176.117 0.030 0.000 1.088 346 I CA 1.925 63.157 61.300 -0.113 0.000 1.357 346 I CB -0.691 37.333 38.000 0.040 0.000 1.051 346 I HN 0.457 nan 8.210 nan 0.000 0.409 347 T N -1.007 113.611 114.554 0.106 0.000 2.867 347 T HA -0.040 4.309 4.350 -0.001 0.000 0.268 347 T C 1.913 176.832 174.700 0.366 0.000 1.057 347 T CA 0.922 63.237 62.100 0.358 0.000 1.136 347 T CB -0.375 68.759 68.868 0.444 0.000 0.874 347 T HN 0.334 nan 8.240 nan 0.000 0.466 348 A N 0.975 123.742 122.820 -0.089 0.000 1.968 348 A HA 0.136 4.456 4.320 -0.001 0.000 0.217 348 A C 2.652 180.093 177.584 -0.238 0.000 1.169 348 A CA 1.579 53.290 52.037 -0.543 0.000 0.638 348 A CB -1.029 17.121 19.000 -1.417 0.000 0.812 348 A HN 0.509 nan 8.150 nan 0.000 0.446 349 S N -1.601 113.981 115.700 -0.196 0.000 2.371 349 S HA -0.092 4.377 4.470 -0.001 0.000 0.224 349 S C 1.688 176.289 174.600 0.001 0.000 1.029 349 S CA 1.232 59.349 58.200 -0.139 0.000 0.978 349 S CB -0.476 62.555 63.200 -0.282 0.000 0.833 349 S HN 0.541 nan 8.310 nan 0.000 0.466 350 F N 1.713 121.642 119.950 -0.034 0.000 2.134 350 F HA -0.061 4.465 4.527 -0.001 0.000 0.299 350 F C 1.857 177.625 175.800 -0.052 0.000 1.097 350 F CA 1.398 59.395 58.000 -0.005 0.000 1.264 350 F CB -0.361 38.673 39.000 0.056 0.000 1.001 350 F HN 0.268 nan 8.300 nan 0.000 0.479 351 L N -0.362 120.853 121.223 -0.013 0.000 2.027 351 L HA -0.143 4.196 4.340 -0.001 0.000 0.206 351 L C 2.077 178.840 176.870 -0.178 0.000 1.074 351 L CA 1.748 56.391 54.840 -0.327 0.000 0.745 351 L CB -0.766 40.799 42.059 -0.822 0.000 0.898 351 L HN 0.024 nan 8.230 nan 0.000 0.433 352 V N -0.968 118.923 119.914 -0.038 0.000 2.488 352 V HA -0.138 3.981 4.120 -0.001 0.000 0.246 352 V C 2.251 178.455 176.094 0.184 0.000 1.046 352 V CA 1.765 64.126 62.300 0.101 0.000 1.053 352 V CB -0.606 31.326 31.823 0.181 0.000 0.679 352 V HN 0.397 nan 8.190 nan 0.000 0.458 353 K N -0.659 119.780 120.400 0.065 0.000 2.360 353 K HA 0.126 4.445 4.320 -0.001 0.000 0.196 353 K C 1.097 177.669 176.600 -0.046 0.000 1.049 353 K CA 0.458 56.788 56.287 0.072 0.000 1.049 353 K CB 0.360 32.897 32.500 0.062 0.000 0.881 353 K HN 0.418 nan 8.250 nan 0.000 0.542 354 D N 0.015 120.268 120.400 -0.246 0.000 2.431 354 D HA 0.107 4.747 4.640 -0.001 0.000 0.227 354 D C 1.193 177.291 176.300 -0.338 0.000 1.030 354 D CA 0.489 54.238 54.000 -0.419 0.000 0.897 354 D CB 0.608 40.749 40.800 -1.098 0.000 1.058 354 D HN -0.045 nan 8.370 nan 0.000 0.500 355 L N -0.101 120.949 121.223 -0.288 0.000 2.590 355 L HA 0.269 4.609 4.340 -0.001 0.000 0.227 355 L C 0.172 177.057 176.870 0.025 0.000 1.099 355 L CA -0.148 54.617 54.840 -0.126 0.000 0.872 355 L CB 0.586 42.571 42.059 -0.123 0.000 1.088 355 L HN -0.011 nan 8.230 nan 0.000 0.479 356 L N 1.070 122.334 121.223 0.068 0.000 3.717 356 L HA -0.222 4.117 4.340 -0.001 0.000 0.414 356 L C -0.187 176.868 176.870 0.309 0.000 1.228 356 L CA 0.669 55.647 54.840 0.230 0.000 0.918 356 L CB -1.244 40.910 42.059 0.159 0.000 1.865 356 L HN 0.098 nan 8.230 nan 0.000 0.922 357 I N 0.351 120.998 120.570 0.128 0.000 2.396 357 I HA 0.191 4.360 4.170 -0.001 0.000 0.292 357 I C 0.904 176.874 176.117 -0.245 0.000 0.999 357 I CA -0.687 60.606 61.300 -0.012 0.000 1.310 357 I CB 0.861 38.779 38.000 -0.137 0.000 1.404 357 I HN 0.143 nan 8.210 nan 0.000 0.496 358 D N 6.989 127.099 120.400 -0.483 0.000 2.658 358 D HA -0.160 4.479 4.640 -0.001 0.000 0.230 358 D C 1.089 176.838 176.300 -0.919 0.000 1.118 358 D CA 0.185 53.477 54.000 -1.181 0.000 0.848 358 D CB 0.643 40.880 40.800 -0.938 0.000 1.160 358 D HN 0.513 nan 8.370 nan 0.000 0.497 359 W N 4.923 125.683 121.300 -0.900 0.000 2.392 359 W HA -0.149 4.510 4.660 -0.001 0.000 0.279 359 W C 1.279 177.422 176.519 -0.628 0.000 1.225 359 W CA 0.046 57.068 57.345 -0.538 0.000 1.233 359 W CB -0.838 28.474 29.460 -0.246 0.000 1.122 359 W HN 0.390 nan 8.180 nan 0.000 0.561 360 R N 0.802 120.497 120.500 -1.341 0.000 2.193 360 R HA -0.108 4.232 4.340 -0.001 0.000 0.229 360 R C 2.082 177.955 176.300 -0.712 0.000 1.110 360 R CA 1.392 56.862 56.100 -1.050 0.000 0.988 360 R CB -0.192 29.443 30.300 -1.109 0.000 0.871 360 R HN 0.149 nan 8.270 nan 0.000 0.458 361 E N 0.056 119.849 120.200 -0.678 0.000 2.046 361 E HA -0.072 4.277 4.350 -0.001 0.000 0.190 361 E C 2.206 178.513 176.600 -0.489 0.000 0.982 361 E CA 1.410 57.524 56.400 -0.476 0.000 0.800 361 E CB -0.317 29.137 29.700 -0.410 0.000 0.756 361 E HN 0.468 nan 8.360 nan 0.000 0.449 362 G N 1.401 109.681 108.800 -0.866 0.000 2.418 362 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.217 362 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.217 362 G C 1.494 175.626 174.900 -1.281 0.000 1.158 362 G CA 0.847 45.246 45.100 -1.169 0.000 0.771 362 G HN 0.293 nan 8.290 nan 0.000 0.545 363 E N 0.322 119.495 120.200 -1.711 0.000 2.023 363 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 363 E C 2.485 178.913 176.600 -0.287 0.000 1.003 363 E CA 1.173 56.908 56.400 -1.109 0.000 0.809 363 E CB -0.227 29.099 29.700 -0.624 0.000 0.755 363 E HN 0.407 nan 8.360 nan 0.000 0.449 364 R N -0.607 119.757 120.500 -0.227 0.000 2.103 364 R HA -0.232 4.108 4.340 -0.001 0.000 0.242 364 R C 2.424 178.766 176.300 0.070 0.000 1.142 364 R CA 1.867 57.937 56.100 -0.050 0.000 0.960 364 R CB -0.568 29.683 30.300 -0.082 0.000 0.858 364 R HN 0.316 nan 8.270 nan 0.000 0.439 365 Y N 0.277 120.602 120.300 0.041 0.000 2.181 365 Y HA -0.213 4.336 4.550 -0.001 0.000 0.288 365 Y C 1.807 177.893 175.900 0.311 0.000 1.146 365 Y CA 1.514 59.733 58.100 0.198 0.000 1.164 365 Y CB -0.401 38.278 38.460 0.364 0.000 0.982 365 Y HN 0.014 nan 8.280 nan 0.000 0.515 366 F N -0.682 119.313 119.950 0.075 0.000 2.102 366 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 366 F C 2.471 178.238 175.800 -0.055 0.000 1.105 366 F CA 1.711 59.753 58.000 0.069 0.000 1.239 366 F CB -1.191 38.043 39.000 0.391 0.000 0.991 366 F HN 0.166 nan 8.300 nan 0.000 0.474 367 M N 0.538 120.233 119.600 0.158 0.000 2.082 367 M HA -0.220 4.259 4.480 -0.001 0.000 0.258 367 M C 2.528 178.814 176.300 -0.023 0.000 1.069 367 M CA 2.155 57.490 55.300 0.059 0.000 1.102 367 M CB -1.023 31.619 32.600 0.070 0.000 1.336 367 M HN 0.160 nan 8.290 nan 0.000 0.404 368 S N -1.143 114.519 115.700 -0.062 0.000 2.469 368 S HA -0.142 4.328 4.470 -0.001 0.000 0.238 368 S C 1.670 176.165 174.600 -0.174 0.000 0.998 368 S CA 1.139 59.282 58.200 -0.096 0.000 0.957 368 S CB -0.306 62.834 63.200 -0.100 0.000 0.764 368 S HN 0.645 nan 8.310 nan 0.000 0.514 369 Q N 0.099 119.740 119.800 -0.266 0.000 2.431 369 Q HA 0.411 4.750 4.340 -0.001 0.000 0.244 369 Q C 0.398 176.267 176.000 -0.218 0.000 0.880 369 Q CA 0.006 55.646 55.803 -0.272 0.000 0.954 369 Q CB -0.033 28.454 28.738 -0.417 0.000 1.105 369 Q HN 0.502 nan 8.270 nan 0.000 0.558 370 L N 2.501 123.591 121.223 -0.221 0.000 2.534 370 L HA 0.045 4.384 4.340 -0.001 0.000 0.271 370 L C 1.696 178.449 176.870 -0.194 0.000 1.178 370 L CA 0.037 54.751 54.840 -0.210 0.000 0.907 370 L CB 0.380 42.334 42.059 -0.174 0.000 1.164 370 L HN 0.163 nan 8.230 nan 0.000 0.482 371 I N 2.239 122.654 120.570 -0.259 0.000 2.614 371 I HA -0.207 3.962 4.170 -0.001 0.000 0.258 371 I C 1.230 177.162 176.117 -0.308 0.000 1.189 371 I CA 1.248 62.327 61.300 -0.369 0.000 1.462 371 I CB 0.148 37.744 38.000 -0.673 0.000 1.092 371 I HN 0.825 nan 8.210 nan 0.000 0.442 372 D N -0.149 120.129 120.400 -0.203 0.000 2.424 372 D HA 0.123 4.762 4.640 -0.001 0.000 0.220 372 D C 0.868 177.125 176.300 -0.071 0.000 1.150 372 D CA -0.264 53.669 54.000 -0.112 0.000 0.831 372 D CB -0.457 40.332 40.800 -0.019 0.000 0.981 372 D HN 0.150 nan 8.370 nan 0.000 0.500 373 G N 0.446 109.196 108.800 -0.083 0.000 2.225 373 G HA2 0.272 4.231 3.960 -0.001 0.000 0.245 373 G HA3 0.272 4.231 3.960 -0.001 0.000 0.245 373 G C -0.658 174.232 174.900 -0.017 0.000 1.249 373 G CA -0.027 45.053 45.100 -0.034 0.000 0.919 373 G HN 0.344 nan 8.290 nan 0.000 0.486 374 D N 1.257 121.665 120.400 0.013 0.000 2.966 374 D HA 0.174 4.813 4.640 -0.001 0.000 0.222 374 D C 0.942 177.261 176.300 0.033 0.000 1.292 374 D CA -0.803 53.210 54.000 0.022 0.000 0.907 374 D CB 1.293 42.108 40.800 0.026 0.000 1.621 374 D HN 0.156 nan 8.370 nan 0.000 0.557 375 L N 4.553 125.794 121.223 0.030 0.000 1.990 375 L HA -0.006 4.333 4.340 -0.001 0.000 0.213 375 L C 2.094 178.976 176.870 0.021 0.000 1.072 375 L CA 2.802 57.658 54.840 0.026 0.000 0.755 375 L CB -0.744 41.315 42.059 0.001 0.000 0.889 375 L HN 0.656 nan 8.230 nan 0.000 0.432 376 A N -0.738 122.103 122.820 0.036 0.000 1.908 376 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 376 A C 2.405 179.926 177.584 -0.105 0.000 1.181 376 A CA 2.165 54.217 52.037 0.025 0.000 0.627 376 A CB -1.225 17.845 19.000 0.116 0.000 0.818 376 A HN 0.619 nan 8.150 nan 0.000 0.445 377 A N -0.449 122.329 122.820 -0.070 0.000 1.930 377 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 377 A C 1.974 179.444 177.584 -0.190 0.000 1.176 377 A CA 1.859 53.798 52.037 -0.163 0.000 0.632 377 A CB -0.591 18.386 19.000 -0.039 0.000 0.819 377 A HN 0.596 nan 8.150 nan 0.000 0.445 378 N N 0.333 119.016 118.700 -0.029 0.000 2.109 378 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 378 N C 1.775 177.384 175.510 0.164 0.000 1.034 378 N CA 1.617 54.747 53.050 0.132 0.000 0.846 378 N CB -0.405 38.210 38.487 0.212 0.000 1.010 378 N HN 0.532 nan 8.380 nan 0.000 0.425 379 N N -0.286 118.464 118.700 0.083 0.000 2.104 379 N HA -0.144 4.595 4.740 -0.001 0.000 0.190 379 N C 1.733 177.212 175.510 -0.051 0.000 1.024 379 N CA 1.498 54.613 53.050 0.107 0.000 0.853 379 N CB -0.413 38.119 38.487 0.075 0.000 1.008 379 N HN 0.371 nan 8.380 nan 0.000 0.424 380 G N -0.110 108.490 108.800 -0.332 0.000 2.418 380 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 380 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 380 G C 1.506 176.111 174.900 -0.491 0.000 1.158 380 G CA 1.066 45.733 45.100 -0.722 0.000 0.771 380 G HN 0.471 nan 8.290 nan 0.000 0.545 381 G N -0.385 108.161 108.800 -0.423 0.000 2.408 381 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.217 381 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.217 381 G C 1.575 176.322 174.900 -0.254 0.000 1.150 381 G CA 0.636 45.535 45.100 -0.334 0.000 0.776 381 G HN 0.482 nan 8.290 nan 0.000 0.542 382 W N 0.798 122.025 121.300 -0.122 0.000 2.409 382 W HA 0.076 4.735 4.660 -0.001 0.000 0.299 382 W C 2.995 179.369 176.519 -0.240 0.000 1.203 382 W CA 0.923 58.206 57.345 -0.103 0.000 1.298 382 W CB 0.039 29.519 29.460 0.035 0.000 1.127 382 W HN 0.175 nan 8.180 nan 0.000 0.528 383 Q N -1.384 118.314 119.800 -0.171 0.000 2.291 383 Q HA -0.212 4.127 4.340 -0.001 0.000 0.205 383 Q C 1.814 177.666 176.000 -0.247 0.000 0.970 383 Q CA 1.388 56.929 55.803 -0.438 0.000 0.876 383 Q CB -0.620 27.882 28.738 -0.393 0.000 0.935 383 Q HN 0.497 nan 8.270 nan 0.000 0.455 384 W N 1.106 122.235 121.300 -0.284 0.000 2.444 384 W HA -0.049 4.610 4.660 -0.001 0.000 0.308 384 W C 2.280 178.646 176.519 -0.255 0.000 1.183 384 W CA 1.679 58.877 57.345 -0.244 0.000 1.340 384 W CB -0.271 29.025 29.460 -0.273 0.000 1.138 384 W HN 0.040 nan 8.180 nan 0.000 0.510 385 A N 0.558 123.310 122.820 -0.114 0.000 1.972 385 A HA -0.011 4.309 4.320 -0.001 0.000 0.219 385 A C 1.980 179.378 177.584 -0.309 0.000 1.169 385 A CA 2.095 53.952 52.037 -0.301 0.000 0.635 385 A CB -1.353 17.496 19.000 -0.252 0.000 0.810 385 A HN 0.418 nan 8.150 nan 0.000 0.446 386 A N -1.744 120.945 122.820 -0.219 0.000 2.178 386 A HA 0.370 4.689 4.320 -0.001 0.000 0.211 386 A C 1.203 178.727 177.584 -0.101 0.000 1.157 386 A CA 1.078 53.060 52.037 -0.092 0.000 0.780 386 A CB -0.448 18.444 19.000 -0.181 0.000 0.828 386 A HN 1.032 nan 8.150 nan 0.000 0.476 387 S N -1.614 113.915 115.700 -0.284 0.000 3.586 387 S HA -0.181 4.288 4.470 -0.001 0.000 0.309 387 S C 0.967 175.452 174.600 -0.191 0.000 1.195 387 S CA 1.331 59.377 58.200 -0.257 0.000 0.895 387 S CB -2.411 60.660 63.200 -0.214 0.000 0.983 387 S HN 1.260 nan 8.310 nan 0.000 0.563 388 T N -2.365 112.024 114.554 -0.276 0.000 2.971 388 T HA 0.470 4.819 4.350 -0.001 0.000 0.252 388 T C 1.141 175.720 174.700 -0.202 0.000 1.022 388 T CA 0.504 62.426 62.100 -0.297 0.000 0.980 388 T CB 0.386 68.959 68.868 -0.493 0.000 1.044 388 T HN 0.680 nan 8.240 nan 0.000 0.501 389 G N 1.404 110.084 108.800 -0.199 0.000 2.510 389 G HA2 0.487 4.446 3.960 -0.001 0.000 0.280 389 G HA3 0.487 4.446 3.960 -0.001 0.000 0.280 389 G C -0.625 174.205 174.900 -0.116 0.000 1.386 389 G CA -0.598 44.438 45.100 -0.108 0.000 1.047 389 G HN 0.301 nan 8.290 nan 0.000 0.527 390 T N 0.431 114.833 114.554 -0.254 0.000 2.749 390 T HA 0.347 4.696 4.350 -0.001 0.000 0.295 390 T C -0.180 174.548 174.700 0.047 0.000 0.936 390 T CA 0.306 62.172 62.100 -0.391 0.000 1.060 390 T CB 1.016 69.487 68.868 -0.662 0.000 0.904 390 T HN 0.597 nan 8.240 nan 0.000 0.500 391 D N 1.142 121.584 120.400 0.070 0.000 2.699 391 D HA -0.143 4.497 4.640 -0.001 0.000 0.239 391 D C 0.320 176.734 176.300 0.189 0.000 1.136 391 D CA 0.841 54.944 54.000 0.171 0.000 0.668 391 D CB -0.923 40.043 40.800 0.277 0.000 1.060 391 D HN 0.866 nan 8.370 nan 0.000 0.429 392 A N -0.101 122.725 122.820 0.009 0.000 2.239 392 A HA 0.826 5.145 4.320 -0.001 0.000 0.303 392 A C 0.707 177.984 177.584 -0.512 0.000 1.114 392 A CA 0.061 51.949 52.037 -0.248 0.000 0.871 392 A CB 0.700 19.531 19.000 -0.282 0.000 1.201 392 A HN 0.747 nan 8.150 nan 0.000 0.506 393 A N 1.045 123.187 122.820 -1.130 0.000 2.462 393 A HA 0.535 4.854 4.320 -0.001 0.000 0.243 393 A C -2.179 175.039 177.584 -0.609 0.000 1.076 393 A CA -1.050 50.421 52.037 -0.945 0.000 0.773 393 A CB -0.639 17.560 19.000 -1.336 0.000 1.010 393 A HN 0.591 nan 8.150 nan 0.000 0.493 394 P HA -0.004 nan 4.420 nan 0.000 0.268 394 P C 0.211 176.995 177.300 -0.860 0.000 1.205 394 P CA 0.136 62.777 63.100 -0.766 0.000 0.771 394 P CB 0.224 31.181 31.700 -1.238 0.000 0.858 395 Y N 2.273 122.212 120.300 -0.601 0.000 2.241 395 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 395 Y C 1.729 177.309 175.900 -0.532 0.000 1.166 395 Y CA 1.121 58.874 58.100 -0.578 0.000 1.203 395 Y CB -1.805 36.467 38.460 -0.313 0.000 0.977 395 Y HN 0.207 nan 8.280 nan 0.000 0.529 396 F N 0.195 119.537 119.950 -1.013 0.000 2.811 396 F HA 0.313 4.840 4.527 0.000 0.000 0.301 396 F C 0.953 176.553 175.800 -0.334 0.000 1.151 396 F CA -0.864 56.748 58.000 -0.647 0.000 1.412 396 F CB -0.562 38.027 39.000 -0.686 0.000 1.113 396 F HN -0.148 nan 8.300 nan 0.000 0.579 397 R N 2.571 122.805 120.500 -0.443 0.000 2.272 397 R HA 0.372 4.711 4.340 -0.001 0.000 0.334 397 R C -1.114 175.147 176.300 -0.066 0.000 1.117 397 R CA -0.211 55.764 56.100 -0.209 0.000 0.966 397 R CB -0.743 29.372 30.300 -0.308 0.000 1.049 397 R HN 0.458 nan 8.270 nan 0.000 0.477 398 I N 6.475 127.066 120.570 0.036 0.000 2.460 398 I HA 0.218 4.388 4.170 -0.001 0.000 0.277 398 I C -0.356 175.913 176.117 0.254 0.000 1.057 398 I CA -0.982 60.410 61.300 0.153 0.000 1.179 398 I CB 0.383 38.454 38.000 0.119 0.000 1.329 398 I HN 0.357 nan 8.210 nan 0.000 0.478 399 F N 3.900 123.872 119.950 0.038 0.000 2.635 399 F HA -0.086 4.441 4.527 -0.001 0.000 0.379 399 F C 1.224 177.022 175.800 -0.004 0.000 1.094 399 F CA 0.598 58.626 58.000 0.046 0.000 1.300 399 F CB -0.003 39.031 39.000 0.057 0.000 1.035 399 F HN 0.479 nan 8.300 nan 0.000 0.581 400 N N 5.798 124.536 118.700 0.063 0.000 2.457 400 N HA 0.202 4.942 4.740 -0.001 0.000 0.250 400 N C -1.795 173.689 175.510 -0.044 0.000 0.982 400 N CA -2.135 50.773 53.050 -0.237 0.000 0.941 400 N CB 1.598 40.019 38.487 -0.111 0.000 1.120 400 N HN 0.128 nan 8.380 nan 0.000 0.505 401 P HA -0.118 nan 4.420 nan 0.000 0.218 401 P C 0.913 178.322 177.300 0.182 0.000 1.148 401 P CA 1.427 64.607 63.100 0.133 0.000 0.822 401 P CB 0.304 32.074 31.700 0.118 0.000 0.784 402 T N -0.609 114.048 114.554 0.172 0.000 2.770 402 T HA -0.079 4.271 4.350 -0.001 0.000 0.263 402 T C 1.937 176.660 174.700 0.040 0.000 1.039 402 T CA 2.003 64.201 62.100 0.164 0.000 1.142 402 T CB -1.260 67.719 68.868 0.186 0.000 0.868 402 T HN 0.175 nan 8.240 nan 0.000 0.435 403 T N 2.381 116.947 114.554 0.020 0.000 2.652 403 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 403 T C 2.208 176.876 174.700 -0.053 0.000 1.039 403 T CA 0.994 63.075 62.100 -0.031 0.000 1.153 403 T CB -0.340 68.516 68.868 -0.021 0.000 0.863 403 T HN 0.223 nan 8.240 nan 0.000 0.428 404 Q N 0.570 120.399 119.800 0.048 0.000 2.045 404 Q HA -0.083 4.256 4.340 -0.001 0.000 0.206 404 Q C 2.762 178.829 176.000 0.110 0.000 0.991 404 Q CA 2.039 57.935 55.803 0.155 0.000 0.851 404 Q CB -1.193 27.735 28.738 0.317 0.000 0.911 404 Q HN 0.628 nan 8.270 nan 0.000 0.418 405 G N 0.668 109.537 108.800 0.115 0.000 2.422 405 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 405 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 405 G C 1.266 176.079 174.900 -0.144 0.000 1.146 405 G CA 0.737 45.918 45.100 0.135 0.000 0.769 405 G HN 0.405 nan 8.290 nan 0.000 0.547 406 E N -0.193 119.774 120.200 -0.388 0.000 2.208 406 E HA -0.018 4.332 4.350 -0.001 0.000 0.193 406 E C 2.321 178.821 176.600 -0.167 0.000 0.988 406 E CA 0.561 56.664 56.400 -0.495 0.000 0.828 406 E CB 0.045 29.539 29.700 -0.344 0.000 0.763 406 E HN 0.379 nan 8.360 nan 0.000 0.478 407 K N 0.095 120.329 120.400 -0.277 0.000 1.995 407 K HA -0.047 4.272 4.320 -0.001 0.000 0.207 407 K C 1.600 177.959 176.600 -0.401 0.000 1.041 407 K CA 0.997 56.990 56.287 -0.491 0.000 0.942 407 K CB 0.015 31.911 32.500 -1.008 0.000 0.731 407 K HN 0.016 nan 8.250 nan 0.000 0.439 408 F N 0.334 120.337 119.950 0.089 0.000 2.558 408 F HA 0.021 4.547 4.527 -0.001 0.000 0.298 408 F C 0.768 176.711 175.800 0.239 0.000 1.119 408 F CA 0.470 58.520 58.000 0.085 0.000 1.451 408 F CB 0.118 39.029 39.000 -0.148 0.000 1.091 408 F HN 0.050 nan 8.300 nan 0.000 0.563 409 D N -2.095 118.497 120.400 0.321 0.000 2.997 409 D HA 0.065 4.704 4.640 -0.001 0.000 0.362 409 D C 1.220 177.718 176.300 0.330 0.000 1.298 409 D CA -0.056 54.149 54.000 0.341 0.000 0.756 409 D CB -0.405 40.610 40.800 0.358 0.000 1.216 409 D HN 0.075 nan 8.370 nan 0.000 0.496 410 H N 0.828 119.995 119.070 0.161 0.000 2.325 410 H HA -0.145 4.410 4.556 -0.001 0.000 0.293 410 H C 1.206 176.652 175.328 0.197 0.000 1.106 410 H CA 2.216 58.322 56.048 0.097 0.000 1.247 410 H CB 0.582 30.360 29.762 0.026 0.000 1.359 410 H HN 0.166 nan 8.280 nan 0.000 0.488 411 E N -0.509 119.754 120.200 0.105 0.000 2.481 411 E HA 0.058 4.407 4.350 -0.001 0.000 0.195 411 E C 1.341 177.941 176.600 -0.000 0.000 1.047 411 E CA 0.706 57.117 56.400 0.019 0.000 0.867 411 E CB -0.052 29.687 29.700 0.065 0.000 0.858 411 E HN 0.723 nan 8.360 nan 0.000 0.513 412 G N 2.116 110.954 108.800 0.062 0.000 2.198 412 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.260 412 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.260 412 G C 0.734 175.638 174.900 0.007 0.000 1.025 412 G CA 0.831 45.906 45.100 -0.042 0.000 0.769 412 G HN 0.368 nan 8.290 nan 0.000 0.507 413 E N -1.139 119.114 120.200 0.089 0.000 2.028 413 E HA -0.011 4.339 4.350 -0.001 0.000 0.191 413 E C 2.029 178.707 176.600 0.129 0.000 0.988 413 E CA 1.184 57.634 56.400 0.084 0.000 0.799 413 E CB -0.094 29.674 29.700 0.113 0.000 0.755 413 E HN 0.565 nan 8.360 nan 0.000 0.447 414 F N 1.734 121.740 119.950 0.094 0.000 2.075 414 F HA -0.194 4.332 4.527 -0.001 0.000 0.297 414 F C 2.060 177.973 175.800 0.188 0.000 1.113 414 F CA 1.322 59.425 58.000 0.171 0.000 1.218 414 F CB -0.264 38.849 39.000 0.189 0.000 0.984 414 F HN -0.086 nan 8.300 nan 0.000 0.472 415 I N 0.402 121.055 120.570 0.140 0.000 2.113 415 I HA -0.386 3.784 4.170 -0.001 0.000 0.242 415 I C 2.530 178.577 176.117 -0.117 0.000 1.064 415 I CA 1.803 63.098 61.300 -0.009 0.000 1.320 415 I CB -0.447 37.535 38.000 -0.031 0.000 1.028 415 I HN 0.127 nan 8.210 nan 0.000 0.406 416 R N -0.147 120.278 120.500 -0.124 0.000 2.237 416 R HA -0.165 4.174 4.340 -0.001 0.000 0.219 416 R C 2.189 178.371 176.300 -0.196 0.000 1.080 416 R CA 0.732 56.738 56.100 -0.156 0.000 0.995 416 R CB -0.205 30.010 30.300 -0.143 0.000 0.875 416 R HN 0.517 nan 8.270 nan 0.000 0.462 417 Q N -0.527 119.121 119.800 -0.254 0.000 2.046 417 Q HA -0.163 4.176 4.340 -0.001 0.000 0.200 417 Q C 1.008 176.614 176.000 -0.658 0.000 0.975 417 Q CA 1.477 57.011 55.803 -0.447 0.000 0.836 417 Q CB 0.082 28.526 28.738 -0.490 0.000 0.896 417 Q HN 0.402 nan 8.270 nan 0.000 0.428 418 W N -0.185 120.932 121.300 -0.305 0.000 3.077 418 W HA 0.240 4.900 4.660 -0.001 0.000 0.266 418 W C -0.054 176.383 176.519 -0.137 0.000 1.300 418 W CA -0.087 57.118 57.345 -0.233 0.000 1.586 418 W CB 0.676 29.932 29.460 -0.339 0.000 1.103 418 W HN -0.032 nan 8.180 nan 0.000 0.652 419 L N 1.483 122.706 121.223 -0.000 0.000 2.495 419 L HA 0.270 4.610 4.340 -0.001 0.000 0.248 419 L C -1.791 175.035 176.870 -0.074 0.000 1.229 419 L CA -1.591 53.246 54.840 -0.004 0.000 0.942 419 L CB 1.329 43.356 42.059 -0.053 0.000 1.242 419 L HN -0.285 nan 8.230 nan 0.000 0.484 420 P HA -0.197 nan 4.420 nan 0.000 0.219 420 P C 1.302 178.564 177.300 -0.064 0.000 1.146 420 P CA 0.980 64.033 63.100 -0.077 0.000 0.808 420 P CB 0.198 31.863 31.700 -0.059 0.000 0.779 421 E N 0.154 120.335 120.200 -0.030 0.000 2.409 421 E HA -0.109 4.240 4.350 -0.001 0.000 0.198 421 E C 1.256 177.799 176.600 -0.095 0.000 1.024 421 E CA 0.896 57.285 56.400 -0.019 0.000 0.861 421 E CB -0.823 28.919 29.700 0.070 0.000 0.788 421 E HN 0.343 nan 8.360 nan 0.000 0.521 422 L N 0.562 121.684 121.223 -0.169 0.000 2.769 422 L HA 0.263 4.602 4.340 -0.001 0.000 0.240 422 L C 1.435 178.172 176.870 -0.221 0.000 1.163 422 L CA -0.260 54.428 54.840 -0.253 0.000 0.962 422 L CB 0.166 41.998 42.059 -0.378 0.000 1.258 422 L HN -0.135 nan 8.230 nan 0.000 0.513 423 R N 0.441 120.844 120.500 -0.163 0.000 2.849 423 R HA -0.002 4.337 4.340 -0.001 0.000 0.238 423 R C -0.133 176.081 176.300 -0.143 0.000 1.403 423 R CA 0.213 56.223 56.100 -0.150 0.000 1.303 423 R CB -0.075 30.154 30.300 -0.119 0.000 1.191 423 R HN 0.225 nan 8.270 nan 0.000 0.533 424 D N -0.978 119.317 120.400 -0.175 0.000 2.460 424 D HA 0.044 4.683 4.640 -0.001 0.000 0.263 424 D C -0.329 175.789 176.300 -0.304 0.000 1.209 424 D CA 0.166 54.068 54.000 -0.163 0.000 0.818 424 D CB 1.015 41.772 40.800 -0.072 0.000 1.239 424 D HN -0.141 nan 8.370 nan 0.000 0.530 425 V N 3.053 122.702 119.914 -0.442 0.000 2.488 425 V HA 0.263 4.382 4.120 -0.001 0.000 0.277 425 V C -2.145 173.563 176.094 -0.644 0.000 1.046 425 V CA -1.155 60.646 62.300 -0.831 0.000 0.986 425 V CB 1.082 32.495 31.823 -0.682 0.000 0.989 425 V HN -0.098 nan 8.190 nan 0.000 0.475 426 P HA 0.174 nan 4.420 nan 0.000 0.271 426 P C 1.204 178.300 177.300 -0.340 0.000 1.233 426 P CA 0.909 63.753 63.100 -0.428 0.000 0.764 426 P CB 0.969 32.453 31.700 -0.360 0.000 0.825 427 G N 4.527 113.180 108.800 -0.246 0.000 3.344 427 G HA2 -0.463 3.497 3.960 -0.001 0.000 0.377 427 G HA3 -0.463 3.497 3.960 -0.001 0.000 0.377 427 G C 1.522 176.311 174.900 -0.186 0.000 1.996 427 G CA 1.552 46.536 45.100 -0.193 0.000 2.245 427 G HN 0.564 nan 8.290 nan 0.000 0.971 428 K N 0.393 120.704 120.400 -0.150 0.000 2.021 428 K HA 0.072 4.391 4.320 -0.001 0.000 0.205 428 K C 2.886 179.468 176.600 -0.030 0.000 1.047 428 K CA 1.915 58.159 56.287 -0.072 0.000 0.943 428 K CB -0.322 32.145 32.500 -0.056 0.000 0.725 428 K HN 0.637 nan 8.250 nan 0.000 0.439 429 V N -0.127 119.713 119.914 -0.124 0.000 2.982 429 V HA -0.140 3.979 4.120 -0.001 0.000 0.265 429 V C 1.982 177.978 176.094 -0.162 0.000 1.122 429 V CA 1.391 63.627 62.300 -0.106 0.000 1.143 429 V CB -0.878 30.848 31.823 -0.162 0.000 0.726 429 V HN 0.073 nan 8.190 nan 0.000 0.507 430 V N 0.530 120.275 119.914 -0.282 0.000 2.660 430 V HA -0.251 3.868 4.120 -0.001 0.000 0.257 430 V C 2.542 178.408 176.094 -0.381 0.000 1.088 430 V CA 2.329 64.399 62.300 -0.383 0.000 1.106 430 V CB -1.561 29.984 31.823 -0.464 0.000 0.686 430 V HN 0.729 nan 8.190 nan 0.000 0.481 431 H N 0.439 119.463 119.070 -0.076 0.000 2.535 431 H HA 0.187 4.742 4.556 -0.001 0.000 0.273 431 H C 0.597 175.944 175.328 0.032 0.000 0.983 431 H CA 0.727 56.771 56.048 -0.007 0.000 1.238 431 H CB 0.488 30.256 29.762 0.011 0.000 1.412 431 H HN 0.567 nan 8.280 nan 0.000 0.562 432 E N 0.631 120.894 120.200 0.105 0.000 3.544 432 E HA 0.095 4.444 4.350 -0.001 0.000 0.264 432 E C -1.966 174.710 176.600 0.127 0.000 1.225 432 E CA -1.305 55.173 56.400 0.130 0.000 1.045 432 E CB 1.615 31.407 29.700 0.153 0.000 1.338 432 E HN 0.176 nan 8.360 nan 0.000 0.395 433 P HA -0.159 nan 4.420 nan 0.000 0.218 433 P C 0.800 178.177 177.300 0.128 0.000 1.149 433 P CA 0.973 64.088 63.100 0.025 0.000 0.817 433 P CB 0.179 31.759 31.700 -0.200 0.000 0.785 434 W N 1.811 123.223 121.300 0.188 0.000 2.467 434 W HA -0.004 4.656 4.660 -0.001 0.000 0.275 434 W C 2.725 179.317 176.519 0.123 0.000 1.239 434 W CA 0.984 58.421 57.345 0.154 0.000 1.266 434 W CB -0.334 29.197 29.460 0.117 0.000 1.112 434 W HN 0.017 nan 8.180 nan 0.000 0.576 435 K N -0.312 120.288 120.400 0.333 0.000 2.057 435 K HA -0.249 4.070 4.320 -0.001 0.000 0.207 435 K C 1.927 178.658 176.600 0.219 0.000 1.049 435 K CA 1.694 58.124 56.287 0.239 0.000 0.931 435 K CB -1.184 31.436 32.500 0.200 0.000 0.714 435 K HN 0.261 nan 8.250 nan 0.000 0.440 436 W N 1.652 122.979 121.300 0.046 0.000 2.418 436 W HA 0.051 4.711 4.660 -0.001 0.000 0.292 436 W C 2.069 178.581 176.519 -0.013 0.000 1.213 436 W CA 1.716 59.063 57.345 0.004 0.000 1.283 436 W CB -0.204 29.235 29.460 -0.035 0.000 1.119 436 W HN 0.217 nan 8.180 nan 0.000 0.542 437 A N 1.073 123.796 122.820 -0.163 0.000 1.903 437 A HA -0.363 3.956 4.320 -0.001 0.000 0.219 437 A C 1.867 179.210 177.584 -0.402 0.000 1.191 437 A CA 2.574 54.297 52.037 -0.523 0.000 0.638 437 A CB -1.045 17.724 19.000 -0.386 0.000 0.823 437 A HN 0.617 nan 8.150 nan 0.000 0.451 438 Q N -0.250 119.485 119.800 -0.109 0.000 2.050 438 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 438 Q C 1.435 177.340 176.000 -0.159 0.000 0.980 438 Q CA 1.579 57.349 55.803 -0.055 0.000 0.840 438 Q CB -0.311 28.452 28.738 0.042 0.000 0.898 438 Q HN 0.613 nan 8.270 nan 0.000 0.424 439 K N 0.150 120.429 120.400 -0.201 0.000 2.632 439 K HA 0.101 4.420 4.320 -0.001 0.000 0.196 439 K C 0.591 177.007 176.600 -0.307 0.000 1.023 439 K CA 0.547 56.720 56.287 -0.190 0.000 1.098 439 K CB 0.267 32.708 32.500 -0.099 0.000 0.862 439 K HN 0.229 nan 8.250 nan 0.000 0.504 440 A N -0.233 122.321 122.820 -0.443 0.000 2.716 440 A HA 0.323 4.642 4.320 -0.001 0.000 0.252 440 A C 0.798 178.190 177.584 -0.320 0.000 1.144 440 A CA 0.026 51.793 52.037 -0.450 0.000 0.995 440 A CB 0.221 18.699 19.000 -0.871 0.000 1.252 440 A HN 0.212 nan 8.150 nan 0.000 0.593 441 G N 0.507 109.162 108.800 -0.241 0.000 2.386 441 G HA2 0.057 4.017 3.960 -0.001 0.000 0.295 441 G HA3 0.057 4.017 3.960 -0.001 0.000 0.295 441 G C 0.244 175.054 174.900 -0.150 0.000 0.979 441 G CA 0.943 45.958 45.100 -0.143 0.000 1.193 441 G HN 1.954 nan 8.290 nan 0.000 0.508 442 V N -2.810 116.974 119.914 -0.216 0.000 2.914 442 V HA 0.946 5.066 4.120 -0.001 0.000 0.314 442 V C 0.103 176.125 176.094 -0.120 0.000 1.084 442 V CA -0.640 61.545 62.300 -0.191 0.000 0.963 442 V CB 2.383 34.013 31.823 -0.321 0.000 1.025 442 V HN 0.391 nan 8.190 nan 0.000 0.432 443 T N 5.460 119.982 114.554 -0.053 0.000 2.756 443 T HA 0.632 4.981 4.350 -0.001 0.000 0.290 443 T C -0.274 174.390 174.700 -0.059 0.000 0.985 443 T CA -0.179 61.940 62.100 0.031 0.000 0.955 443 T CB 0.684 69.616 68.868 0.108 0.000 0.930 443 T HN 0.632 nan 8.240 nan 0.000 0.451 444 L N 2.682 123.748 121.223 -0.262 0.000 2.325 444 L HA 0.417 4.756 4.340 -0.001 0.000 0.279 444 L C 0.514 177.463 176.870 0.132 0.000 1.054 444 L CA -0.755 53.944 54.840 -0.235 0.000 0.804 444 L CB 1.079 42.715 42.059 -0.706 0.000 1.200 444 L HN 0.552 nan 8.230 nan 0.000 0.436 445 D N 1.680 122.165 120.400 0.143 0.000 2.896 445 D HA 0.149 4.789 4.640 -0.001 0.000 0.240 445 D C -1.276 175.201 176.300 0.294 0.000 1.193 445 D CA 0.161 54.283 54.000 0.204 0.000 0.983 445 D CB -0.193 40.684 40.800 0.129 0.000 1.074 445 D HN 0.275 nan 8.370 nan 0.000 0.496 446 Y N 0.823 121.276 120.300 0.255 0.000 2.513 446 Y HA 0.419 4.969 4.550 -0.001 0.000 0.340 446 Y C -2.618 173.588 175.900 0.509 0.000 1.055 446 Y CA -2.278 55.989 58.100 0.278 0.000 1.020 446 Y CB 1.643 40.193 38.460 0.151 0.000 1.301 446 Y HN 0.010 nan 8.280 nan 0.000 0.453 447 P HA 0.104 nan 4.420 nan 0.000 0.271 447 P C -1.342 175.891 177.300 -0.112 0.000 1.244 447 P CA -0.008 62.976 63.100 -0.193 0.000 0.793 447 P CB 1.079 32.609 31.700 -0.284 0.000 0.984 448 Q N 0.082 119.724 119.800 -0.263 0.000 2.257 448 Q HA 0.390 4.730 4.340 -0.001 0.000 0.262 448 Q C -2.211 173.707 176.000 -0.136 0.000 0.997 448 Q CA -2.117 53.484 55.803 -0.338 0.000 0.873 448 Q CB 0.264 28.662 28.738 -0.566 0.000 1.312 448 Q HN 0.304 nan 8.270 nan 0.000 0.450 449 P HA -0.123 nan 4.420 nan 0.000 0.257 449 P C 0.211 177.563 177.300 0.085 0.000 1.162 449 P CA 0.732 63.804 63.100 -0.048 0.000 0.762 449 P CB 0.136 31.788 31.700 -0.082 0.000 0.753 450 I N 1.637 122.321 120.570 0.191 0.000 3.111 450 I HA 0.132 4.301 4.170 -0.001 0.000 0.272 450 I C 0.427 176.630 176.117 0.143 0.000 1.268 450 I CA 0.607 61.997 61.300 0.151 0.000 1.467 450 I CB 0.183 38.264 38.000 0.135 0.000 1.087 450 I HN 0.039 nan 8.210 nan 0.000 0.467 451 V N 0.750 120.813 119.914 0.248 0.000 3.048 451 V HA 0.313 4.432 4.120 -0.001 0.000 0.303 451 V C -1.169 175.113 176.094 0.313 0.000 1.214 451 V CA -0.674 61.745 62.300 0.198 0.000 0.984 451 V CB 2.552 34.418 31.823 0.072 0.000 1.054 451 V HN 0.318 nan 8.190 nan 0.000 0.430 452 E N 2.528 122.858 120.200 0.217 0.000 2.167 452 E HA 0.234 4.583 4.350 -0.001 0.000 0.284 452 E C 0.482 177.221 176.600 0.231 0.000 1.016 452 E CA -0.292 56.252 56.400 0.238 0.000 0.817 452 E CB 0.980 30.767 29.700 0.145 0.000 1.080 452 E HN 0.815 nan 8.360 nan 0.000 0.397 453 H N 4.533 123.760 119.070 0.262 0.000 2.352 453 H HA -0.144 4.411 4.556 -0.001 0.000 0.299 453 H C 1.312 176.702 175.328 0.103 0.000 1.097 453 H CA 2.134 58.281 56.048 0.166 0.000 1.311 453 H CB 0.411 30.309 29.762 0.226 0.000 1.377 453 H HN 0.344 nan 8.280 nan 0.000 0.504 454 K N 0.426 120.826 120.400 -0.000 0.000 2.032 454 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 454 K C 2.273 178.824 176.600 -0.080 0.000 1.048 454 K CA 1.994 58.248 56.287 -0.055 0.000 0.927 454 K CB -0.275 32.254 32.500 0.048 0.000 0.712 454 K HN 0.802 nan 8.250 nan 0.000 0.441 455 E N -0.471 119.714 120.200 -0.025 0.000 2.072 455 E HA -0.046 4.304 4.350 -0.001 0.000 0.190 455 E C 2.011 178.587 176.600 -0.040 0.000 0.982 455 E CA 0.970 57.360 56.400 -0.016 0.000 0.803 455 E CB -0.362 29.349 29.700 0.019 0.000 0.755 455 E HN 0.158 nan 8.360 nan 0.000 0.453 456 A N 2.446 125.229 122.820 -0.061 0.000 1.859 456 A HA -0.280 4.039 4.320 -0.001 0.000 0.217 456 A C 2.377 179.896 177.584 -0.108 0.000 1.198 456 A CA 2.185 54.175 52.037 -0.079 0.000 0.629 456 A CB -0.833 18.101 19.000 -0.109 0.000 0.830 456 A HN 0.310 nan 8.150 nan 0.000 0.446 457 R N -0.455 119.907 120.500 -0.230 0.000 2.119 457 R HA -0.154 4.186 4.340 -0.001 0.000 0.246 457 R C 1.867 178.130 176.300 -0.062 0.000 1.146 457 R CA 2.162 58.146 56.100 -0.194 0.000 0.962 457 R CB -0.623 29.446 30.300 -0.384 0.000 0.863 457 R HN 0.289 nan 8.270 nan 0.000 0.442 458 V N 1.041 120.923 119.914 -0.053 0.000 2.295 458 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 458 V C 2.572 178.677 176.094 0.019 0.000 1.049 458 V CA 2.212 64.508 62.300 -0.007 0.000 1.024 458 V CB -0.667 31.151 31.823 -0.008 0.000 0.648 458 V HN 0.504 nan 8.190 nan 0.000 0.447 459 Q N -0.380 119.427 119.800 0.011 0.000 2.050 459 Q HA -0.219 4.120 4.340 -0.001 0.000 0.202 459 Q C 2.314 178.344 176.000 0.051 0.000 0.980 459 Q CA 2.388 58.204 55.803 0.022 0.000 0.840 459 Q CB -0.197 28.550 28.738 0.015 0.000 0.898 459 Q HN 0.683 nan 8.270 nan 0.000 0.424 460 T N 1.544 116.141 114.554 0.071 0.000 2.708 460 T HA -0.150 4.200 4.350 -0.001 0.000 0.266 460 T C 1.848 176.701 174.700 0.254 0.000 1.037 460 T CA 1.197 63.395 62.100 0.163 0.000 1.146 460 T CB -0.296 68.675 68.868 0.171 0.000 0.865 460 T HN 0.243 nan 8.240 nan 0.000 0.435 461 L N 0.703 122.039 121.223 0.188 0.000 2.043 461 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 461 L C 3.030 180.028 176.870 0.213 0.000 1.075 461 L CA 1.382 56.366 54.840 0.240 0.000 0.752 461 L CB -0.700 41.458 42.059 0.164 0.000 0.891 461 L HN 0.284 nan 8.230 nan 0.000 0.432 462 A N -0.184 122.708 122.820 0.119 0.000 1.902 462 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 462 A C 2.525 180.128 177.584 0.032 0.000 1.181 462 A CA 1.781 53.853 52.037 0.059 0.000 0.623 462 A CB -0.697 18.318 19.000 0.026 0.000 0.818 462 A HN 0.428 nan 8.150 nan 0.000 0.443 463 A N -1.457 121.381 122.820 0.030 0.000 1.877 463 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 463 A C 2.116 179.630 177.584 -0.116 0.000 1.186 463 A CA 1.627 53.614 52.037 -0.084 0.000 0.620 463 A CB -0.815 18.090 19.000 -0.158 0.000 0.822 463 A HN 0.580 nan 8.150 nan 0.000 0.443 464 Y N -0.569 119.710 120.300 -0.036 0.000 2.163 464 Y HA -0.159 4.391 4.550 -0.001 0.000 0.288 464 Y C 2.579 178.361 175.900 -0.196 0.000 1.136 464 Y CA 1.800 59.898 58.100 -0.004 0.000 1.147 464 Y CB -0.386 38.125 38.460 0.086 0.000 0.987 464 Y HN 0.345 nan 8.280 nan 0.000 0.509 465 E N 0.132 120.313 120.200 -0.031 0.000 2.086 465 E HA -0.271 4.078 4.350 -0.001 0.000 0.200 465 E C 2.290 178.772 176.600 -0.197 0.000 1.012 465 E CA 1.607 57.911 56.400 -0.159 0.000 0.812 465 E CB -0.477 29.213 29.700 -0.016 0.000 0.743 465 E HN 0.404 nan 8.360 nan 0.000 0.453 466 A N 0.066 122.808 122.820 -0.129 0.000 1.969 466 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 466 A C 2.305 179.794 177.584 -0.158 0.000 1.169 466 A CA 1.883 53.842 52.037 -0.131 0.000 0.635 466 A CB -0.650 18.290 19.000 -0.100 0.000 0.810 466 A HN 0.330 nan 8.150 nan 0.000 0.445 467 A N -0.617 122.111 122.820 -0.153 0.000 1.930 467 A HA -0.026 4.293 4.320 -0.001 0.000 0.215 467 A C 2.126 179.567 177.584 -0.239 0.000 1.176 467 A CA 1.239 53.241 52.037 -0.059 0.000 0.632 467 A CB -0.346 18.732 19.000 0.130 0.000 0.819 467 A HN 0.452 nan 8.150 nan 0.000 0.445 468 R N -0.255 119.784 120.500 -0.767 0.000 2.328 468 R HA 0.068 4.407 4.340 -0.001 0.000 0.200 468 R C 0.741 176.602 176.300 -0.732 0.000 0.983 468 R CA 0.218 55.438 56.100 -1.467 0.000 1.062 468 R CB -0.181 29.107 30.300 -1.687 0.000 0.956 468 R HN 0.456 nan 8.270 nan 0.000 0.479 469 K N 0.000 120.149 120.400 -0.418 0.000 2.780 469 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 469 K CA 0.000 56.136 56.287 -0.252 0.000 0.838 469 K CB 0.000 32.394 32.500 -0.176 0.000 1.064 469 K HN 0.000 nan 8.250 nan 0.000 0.543