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 1ono_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQACXXX XXXXXRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 2.960 123.382 120.400 0.036 0.000 2.350 2 K HA 0.370 4.611 4.320 -0.132 0.000 0.279 2 K C -0.593 176.122 176.600 0.191 0.000 1.027 2 K CA -0.127 56.247 56.287 0.145 0.000 0.969 2 K CB 0.823 33.490 32.500 0.280 0.000 0.954 2 K HN 0.688 nan 8.250 nan 0.000 0.474 3 Q N 2.854 122.743 119.800 0.149 0.000 2.333 3 Q HA 0.499 4.760 4.340 -0.132 0.000 0.267 3 Q C -0.361 175.703 176.000 0.107 0.000 1.012 3 Q CA -0.746 55.134 55.803 0.128 0.000 0.824 3 Q CB 1.697 30.490 28.738 0.092 0.000 1.290 3 Q HN 0.473 nan 8.270 nan 0.000 0.449 4 L N -1.588 119.688 121.223 0.088 0.000 2.303 4 L HA 0.833 5.094 4.340 -0.132 0.000 0.256 4 L C -0.514 176.363 176.870 0.012 0.000 1.034 4 L CA -0.935 53.927 54.840 0.037 0.000 0.832 4 L CB 2.262 44.322 42.059 0.001 0.000 1.403 4 L HN 0.242 nan 8.230 nan 0.000 0.419 5 T N 1.727 116.274 114.554 -0.011 0.000 2.812 5 T HA 0.642 4.913 4.350 -0.132 0.000 0.282 5 T C -0.397 174.276 174.700 -0.045 0.000 0.990 5 T CA -0.166 61.922 62.100 -0.021 0.000 0.960 5 T CB 1.141 69.993 68.868 -0.027 0.000 0.948 5 T HN 0.416 nan 8.240 nan 0.000 0.438 6 I N 4.229 124.767 120.570 -0.052 0.000 2.330 6 I HA 0.352 4.443 4.170 -0.132 0.000 0.289 6 I C -0.395 175.693 176.117 -0.048 0.000 1.001 6 I CA -0.741 60.518 61.300 -0.068 0.000 1.193 6 I CB 1.248 39.187 38.000 -0.102 0.000 1.345 6 I HN 0.356 nan 8.210 nan 0.000 0.461 7 L N 6.640 127.837 121.223 -0.044 0.000 2.268 7 L HA 0.471 4.732 4.340 -0.132 0.000 0.289 7 L C 0.843 177.696 176.870 -0.029 0.000 1.064 7 L CA -0.231 54.589 54.840 -0.032 0.000 0.824 7 L CB 0.749 42.789 42.059 -0.031 0.000 1.202 7 L HN 0.985 nan 8.230 nan 0.000 0.433 8 G N 1.691 110.478 108.800 -0.022 0.000 2.356 8 G HA2 -0.257 3.624 3.960 -0.132 0.000 0.233 8 G HA3 -0.257 3.624 3.960 -0.132 0.000 0.233 8 G C 0.783 175.668 174.900 -0.026 0.000 1.105 8 G CA 0.240 45.329 45.100 -0.019 0.000 0.861 8 G HN 0.748 nan 8.290 nan 0.000 0.493 9 S N -1.018 114.665 115.700 -0.027 0.000 2.423 9 S HA -0.116 4.275 4.470 -0.132 0.000 0.231 9 S C 2.368 176.954 174.600 -0.023 0.000 1.014 9 S CA 2.212 60.389 58.200 -0.038 0.000 0.965 9 S CB -0.454 62.723 63.200 -0.038 0.000 0.785 9 S HN 1.496 nan 8.310 nan 0.000 0.495 10 T N -1.216 113.334 114.554 -0.007 0.000 3.088 10 T HA 0.341 4.612 4.350 -0.132 0.000 0.259 10 T C 1.117 175.817 174.700 -0.001 0.000 1.122 10 T CA 0.255 62.357 62.100 0.003 0.000 1.095 10 T CB -0.596 68.278 68.868 0.009 0.000 0.930 10 T HN 0.482 nan 8.240 nan 0.000 0.508 11 G N 0.755 109.550 108.800 -0.008 0.000 2.621 11 G HA2 0.348 4.229 3.960 -0.132 0.000 0.271 11 G HA3 0.348 4.229 3.960 -0.132 0.000 0.271 11 G C 1.043 175.936 174.900 -0.011 0.000 1.236 11 G CA 0.008 45.104 45.100 -0.008 0.000 0.958 11 G HN 0.188 nan 8.290 nan 0.000 0.512 12 S N -0.686 115.008 115.700 -0.009 0.000 2.365 12 S HA -0.173 4.218 4.470 -0.132 0.000 0.221 12 S C 2.405 176.994 174.600 -0.018 0.000 1.037 12 S CA 1.637 59.831 58.200 -0.010 0.000 1.060 12 S CB -0.501 62.693 63.200 -0.008 0.000 0.974 12 S HN 0.438 nan 8.310 nan 0.000 0.427 13 I N 1.412 121.968 120.570 -0.023 0.000 2.423 13 I HA -0.114 3.977 4.170 -0.132 0.000 0.254 13 I C 2.556 178.644 176.117 -0.048 0.000 1.151 13 I CA 1.030 62.310 61.300 -0.033 0.000 1.421 13 I CB -0.749 37.232 38.000 -0.032 0.000 1.079 13 I HN 0.526 nan 8.210 nan 0.000 0.431 14 G N -0.118 108.655 108.800 -0.045 0.000 2.404 14 G HA2 -0.225 3.656 3.960 -0.132 0.000 0.215 14 G HA3 -0.225 3.656 3.960 -0.132 0.000 0.215 14 G C 1.689 176.545 174.900 -0.074 0.000 1.174 14 G CA 0.855 45.917 45.100 -0.064 0.000 0.780 14 G HN 0.408 nan 8.290 nan 0.000 0.537 15 C N 0.955 120.230 119.300 -0.041 0.000 2.425 15 C HA -0.012 4.369 4.460 -0.132 0.000 0.277 15 C C 3.405 178.375 174.990 -0.033 0.000 1.280 15 C CA 1.301 60.304 59.018 -0.024 0.000 1.744 15 C CB -0.849 26.892 27.740 0.002 0.000 1.989 15 C HN 0.404 nan 8.230 nan 0.000 0.491 16 S N 0.437 116.116 115.700 -0.034 0.000 2.383 16 S HA -0.147 4.244 4.470 -0.132 0.000 0.227 16 S C 1.870 176.433 174.600 -0.061 0.000 1.026 16 S CA 1.859 60.042 58.200 -0.029 0.000 0.981 16 S CB -0.533 62.656 63.200 -0.019 0.000 0.818 16 S HN 0.714 nan 8.310 nan 0.000 0.472 17 T N 2.746 117.241 114.554 -0.099 0.000 2.821 17 T HA 0.084 4.355 4.350 -0.132 0.000 0.267 17 T C 1.668 176.237 174.700 -0.217 0.000 1.046 17 T CA 0.838 62.843 62.100 -0.158 0.000 1.139 17 T CB -0.318 68.445 68.868 -0.174 0.000 0.871 17 T HN 0.256 nan 8.240 nan 0.000 0.454 18 L N 0.607 121.686 121.223 -0.241 0.000 2.217 18 L HA -0.015 4.246 4.340 -0.132 0.000 0.211 18 L C 2.367 179.167 176.870 -0.116 0.000 1.107 18 L CA 1.017 55.612 54.840 -0.408 0.000 0.783 18 L CB -0.332 41.453 42.059 -0.458 0.000 0.919 18 L HN 0.219 nan 8.230 nan 0.000 0.442 19 D N -0.581 119.788 120.400 -0.051 0.000 2.194 19 D HA -0.125 4.436 4.640 -0.132 0.000 0.204 19 D C 2.095 178.357 176.300 -0.063 0.000 0.964 19 D CA 0.632 54.602 54.000 -0.050 0.000 0.846 19 D CB 0.358 41.140 40.800 -0.031 0.000 0.962 19 D HN -0.009 nan 8.370 nan 0.000 0.490 20 V N -0.215 119.685 119.914 -0.023 0.000 2.453 20 V HA -0.139 3.902 4.120 -0.132 0.000 0.247 20 V C 2.388 178.547 176.094 0.110 0.000 1.048 20 V CA 0.987 63.315 62.300 0.046 0.000 1.049 20 V CB -0.065 31.735 31.823 -0.038 0.000 0.672 20 V HN 0.153 nan 8.190 nan 0.000 0.457 21 V N 0.092 120.024 119.914 0.030 0.000 2.667 21 V HA -0.158 3.883 4.120 -0.132 0.000 0.252 21 V C 2.482 178.747 176.094 0.284 0.000 1.065 21 V CA 1.888 64.293 62.300 0.175 0.000 1.083 21 V CB -0.795 31.016 31.823 -0.020 0.000 0.692 21 V HN 0.486 nan 8.190 nan 0.000 0.468 22 R N -0.738 119.907 120.500 0.242 0.000 2.115 22 R HA -0.129 4.132 4.340 -0.132 0.000 0.226 22 R C 2.165 178.522 176.300 0.096 0.000 1.100 22 R CA 1.246 57.462 56.100 0.193 0.000 0.980 22 R CB -0.093 30.258 30.300 0.084 0.000 0.875 22 R HN 0.537 nan 8.270 nan 0.000 0.445 23 H N -0.666 118.509 119.070 0.174 0.000 2.563 23 H HA 0.207 4.684 4.556 -0.133 0.000 0.264 23 H C 0.063 175.478 175.328 0.145 0.000 0.957 23 H CA 0.390 56.520 56.048 0.137 0.000 1.173 23 H CB 0.497 30.334 29.762 0.126 0.000 1.420 23 H HN 0.180 nan 8.280 nan 0.000 0.551 24 N N 1.341 120.225 118.700 0.306 0.000 2.642 24 N HA 0.074 4.735 4.740 -0.132 0.000 0.308 24 N C -2.121 173.481 175.510 0.154 0.000 1.914 24 N CA -0.865 52.331 53.050 0.243 0.000 0.893 24 N CB 1.542 40.297 38.487 0.448 0.000 1.322 24 N HN 0.226 nan 8.380 nan 0.000 0.490 25 P HA -0.069 nan 4.420 nan 0.000 0.231 25 P C 0.425 177.703 177.300 -0.036 0.000 1.158 25 P CA 1.063 64.215 63.100 0.087 0.000 0.763 25 P CB 0.534 32.283 31.700 0.082 0.000 0.805 26 E N -0.978 119.104 120.200 -0.198 0.000 2.170 26 E HA -0.100 4.171 4.350 -0.132 0.000 0.191 26 E C 1.848 178.181 176.600 -0.446 0.000 0.981 26 E CA 0.949 57.144 56.400 -0.341 0.000 0.830 26 E CB -0.576 28.834 29.700 -0.482 0.000 0.775 26 E HN 0.481 nan 8.360 nan 0.000 0.470 27 H N -1.276 117.631 119.070 -0.272 0.000 2.582 27 H HA 0.228 4.707 4.556 -0.128 0.000 0.269 27 H C -0.082 174.779 175.328 -0.778 0.000 0.962 27 H CA 0.379 56.072 56.048 -0.593 0.000 1.230 27 H CB 0.330 29.536 29.762 -0.926 0.000 1.445 27 H HN 0.064 nan 8.280 nan 0.000 0.528 28 F N 0.366 120.390 119.950 0.124 0.000 2.593 28 F HA 0.556 5.001 4.527 -0.136 0.000 0.320 28 F C 0.302 176.145 175.800 0.072 0.000 1.060 28 F CA -1.240 56.815 58.000 0.091 0.000 0.940 28 F CB 2.042 41.090 39.000 0.080 0.000 1.268 28 F HN -0.246 nan 8.300 nan 0.000 0.475 29 R N 0.940 121.603 120.500 0.272 0.000 2.522 29 R HA 0.665 4.926 4.340 -0.132 0.000 0.283 29 R C -2.349 174.033 176.300 0.137 0.000 1.074 29 R CA -0.515 55.692 56.100 0.178 0.000 0.925 29 R CB 1.693 32.069 30.300 0.127 0.000 1.205 29 R HN 0.539 nan 8.270 nan 0.000 0.436 30 V N 5.458 125.441 119.914 0.114 0.000 2.488 30 V HA 0.110 4.151 4.120 -0.132 0.000 0.277 30 V C 0.859 177.008 176.094 0.092 0.000 1.046 30 V CA -0.187 62.149 62.300 0.061 0.000 0.986 30 V CB 1.383 33.207 31.823 0.003 0.000 0.989 30 V HN 0.751 nan 8.190 nan 0.000 0.475 31 V N 3.724 123.690 119.914 0.087 0.000 3.085 31 V HA 0.424 4.465 4.120 -0.132 0.000 0.245 31 V C 0.788 176.982 176.094 0.166 0.000 1.114 31 V CA 1.224 63.597 62.300 0.122 0.000 1.108 31 V CB 0.549 32.442 31.823 0.116 0.000 0.798 31 V HN 0.920 nan 8.190 nan 0.000 0.471 32 A N -0.041 122.849 122.820 0.116 0.000 2.549 32 A HA 0.794 5.034 4.320 -0.132 0.000 0.297 32 A C -1.462 176.159 177.584 0.060 0.000 1.061 32 A CA -0.374 51.742 52.037 0.130 0.000 0.690 32 A CB 1.546 20.602 19.000 0.093 0.000 1.287 32 A HN 0.170 nan 8.150 nan 0.000 0.402 33 L N 1.604 122.868 121.223 0.067 0.000 2.365 33 L HA 0.713 4.974 4.340 -0.132 0.000 0.273 33 L C -1.044 175.843 176.870 0.029 0.000 1.000 33 L CA -1.046 53.812 54.840 0.029 0.000 0.819 33 L CB 2.168 44.248 42.059 0.035 0.000 1.284 33 L HN 0.455 nan 8.230 nan 0.000 0.418 34 V N 2.084 122.002 119.914 0.007 0.000 2.483 34 V HA 0.838 4.879 4.120 -0.132 0.000 0.297 34 V C -0.092 176.002 176.094 0.001 0.000 1.027 34 V CA -0.352 61.951 62.300 0.005 0.000 0.855 34 V CB 1.476 33.294 31.823 -0.008 0.000 0.995 34 V HN 0.907 nan 8.190 nan 0.000 0.424 35 A N 3.317 126.141 122.820 0.007 0.000 2.483 35 A HA 0.988 5.229 4.320 -0.132 0.000 0.286 35 A C 0.717 178.305 177.584 0.006 0.000 1.207 35 A CA 0.057 52.097 52.037 0.005 0.000 0.764 35 A CB 1.401 20.408 19.000 0.011 0.000 1.341 35 A HN 0.892 nan 8.150 nan 0.000 0.428 36 G N -0.451 108.352 108.800 0.005 0.000 2.832 36 G HA2 0.263 4.144 3.960 -0.132 0.000 0.187 36 G HA3 0.263 4.144 3.960 -0.132 0.000 0.187 36 G C 0.543 175.448 174.900 0.008 0.000 1.817 36 G CA 0.583 45.687 45.100 0.005 0.000 0.896 36 G HN 0.623 nan 8.290 nan 0.000 0.453 37 K N 0.178 120.582 120.400 0.008 0.000 2.402 37 K HA 0.151 4.392 4.320 -0.132 0.000 0.204 37 K C 0.328 176.934 176.600 0.010 0.000 1.056 37 K CA -0.362 55.931 56.287 0.009 0.000 1.069 37 K CB 0.555 33.059 32.500 0.007 0.000 0.888 37 K HN 0.158 nan 8.250 nan 0.000 0.546 38 N N 2.150 120.856 118.700 0.010 0.000 2.671 38 N HA -0.015 4.646 4.740 -0.132 0.000 0.274 38 N C 0.766 176.284 175.510 0.014 0.000 1.188 38 N CA 0.114 53.171 53.050 0.011 0.000 1.065 38 N CB 0.331 38.824 38.487 0.011 0.000 1.415 38 N HN -0.135 nan 8.380 nan 0.000 0.511 39 V N 2.133 122.055 119.914 0.014 0.000 2.343 39 V HA -0.242 3.799 4.120 -0.132 0.000 0.247 39 V C 2.127 178.231 176.094 0.017 0.000 1.051 39 V CA 2.013 64.323 62.300 0.015 0.000 1.036 39 V CB -0.941 30.890 31.823 0.013 0.000 0.654 39 V HN 0.561 nan 8.190 nan 0.000 0.451 40 T N 0.348 114.911 114.554 0.015 0.000 2.607 40 T HA -0.337 3.934 4.350 -0.132 0.000 0.267 40 T C 2.017 176.728 174.700 0.019 0.000 1.049 40 T CA 2.285 64.393 62.100 0.015 0.000 1.162 40 T CB -0.354 68.522 68.868 0.012 0.000 0.863 40 T HN 0.446 nan 8.240 nan 0.000 0.424 41 R N 0.302 120.815 120.500 0.021 0.000 2.115 41 R HA 0.021 4.282 4.340 -0.132 0.000 0.230 41 R C 2.415 178.738 176.300 0.037 0.000 1.111 41 R CA 1.248 57.364 56.100 0.028 0.000 0.976 41 R CB -0.366 29.949 30.300 0.025 0.000 0.870 41 R HN 0.293 nan 8.270 nan 0.000 0.445 42 M N -0.069 119.551 119.600 0.034 0.000 2.159 42 M HA -0.088 4.313 4.480 -0.132 0.000 0.263 42 M C 1.656 177.983 176.300 0.046 0.000 1.063 42 M CA 1.485 56.810 55.300 0.041 0.000 1.110 42 M CB -0.009 32.611 32.600 0.032 0.000 1.374 42 M HN 0.059 nan 8.290 nan 0.000 0.411 43 V N 0.326 120.260 119.914 0.033 0.000 2.261 43 V HA -0.292 3.749 4.120 -0.132 0.000 0.246 43 V C 2.401 178.514 176.094 0.031 0.000 1.047 43 V CA 2.356 64.672 62.300 0.028 0.000 1.015 43 V CB -0.989 30.844 31.823 0.017 0.000 0.642 43 V HN 0.606 nan 8.190 nan 0.000 0.446 44 E N -0.060 120.159 120.200 0.031 0.000 2.049 44 E HA -0.317 3.954 4.350 -0.132 0.000 0.198 44 E C 2.289 178.919 176.600 0.051 0.000 1.007 44 E CA 2.129 58.545 56.400 0.027 0.000 0.809 44 E CB -0.115 29.602 29.700 0.029 0.000 0.749 44 E HN 0.726 nan 8.360 nan 0.000 0.450 45 Q N -0.296 119.567 119.800 0.106 0.000 2.050 45 Q HA -0.173 4.088 4.340 -0.132 0.000 0.202 45 Q C 2.549 178.679 176.000 0.218 0.000 0.980 45 Q CA 1.694 57.635 55.803 0.230 0.000 0.840 45 Q CB -0.277 28.583 28.738 0.203 0.000 0.898 45 Q HN 0.397 nan 8.270 nan 0.000 0.424 46 C N 0.589 119.964 119.300 0.125 0.000 2.422 46 C HA -0.101 4.280 4.460 -0.132 0.000 0.279 46 C C 2.523 177.549 174.990 0.059 0.000 1.305 46 C CA 0.582 59.658 59.018 0.096 0.000 1.757 46 C CB -0.906 26.869 27.740 0.059 0.000 1.962 46 C HN 0.458 nan 8.230 nan 0.000 0.499 47 L N 0.141 121.381 121.223 0.027 0.000 2.156 47 L HA -0.096 4.165 4.340 -0.132 0.000 0.208 47 L C 2.622 179.455 176.870 -0.062 0.000 1.095 47 L CA 1.439 56.272 54.840 -0.013 0.000 0.770 47 L CB -0.605 41.444 42.059 -0.018 0.000 0.914 47 L HN 0.465 nan 8.230 nan 0.000 0.439 48 E N 0.368 120.498 120.200 -0.117 0.000 2.042 48 E HA -0.135 4.136 4.350 -0.132 0.000 0.189 48 E C 1.794 178.142 176.600 -0.421 0.000 0.974 48 E CA 1.033 57.227 56.400 -0.344 0.000 0.806 48 E CB 0.016 29.361 29.700 -0.592 0.000 0.769 48 E HN 0.409 nan 8.360 nan 0.000 0.451 49 F N 1.465 121.418 119.950 0.006 0.000 2.765 49 F HA 0.127 4.575 4.527 -0.131 0.000 0.302 49 F C 0.615 176.424 175.800 0.014 0.000 1.111 49 F CA 0.379 58.387 58.000 0.013 0.000 1.359 49 F CB 0.206 39.216 39.000 0.017 0.000 1.097 49 F HN -0.105 nan 8.300 nan 0.000 0.577 50 S N 0.859 116.633 115.700 0.125 0.000 3.229 50 S HA -0.179 4.212 4.470 -0.132 0.000 0.319 50 S C -1.997 172.652 174.600 0.081 0.000 0.897 50 S CA -0.441 57.803 58.200 0.073 0.000 1.333 50 S CB -2.064 61.153 63.200 0.028 0.000 0.914 50 S HN 0.271 nan 8.310 nan 0.000 0.498 51 P HA 0.190 nan 4.420 nan 0.000 0.282 51 P C 0.751 178.068 177.300 0.028 0.000 1.286 51 P CA -0.497 62.655 63.100 0.087 0.000 0.777 51 P CB 0.626 32.389 31.700 0.105 0.000 1.184 52 R N -1.783 118.733 120.500 0.027 0.000 2.223 52 R HA 0.124 4.385 4.340 -0.132 0.000 0.198 52 R C 0.078 176.109 176.300 -0.448 0.000 0.984 52 R CA 0.874 56.867 56.100 -0.179 0.000 1.018 52 R CB 0.036 30.266 30.300 -0.116 0.000 0.945 52 R HN 0.522 nan 8.270 nan 0.000 0.479 53 Y N -1.048 119.264 120.300 0.020 0.000 2.553 53 Y HA 0.596 5.067 4.550 -0.132 0.000 0.347 53 Y C -0.582 175.327 175.900 0.015 0.000 1.019 53 Y CA -1.332 56.776 58.100 0.015 0.000 1.032 53 Y CB 2.025 40.490 38.460 0.009 0.000 1.284 53 Y HN -0.162 nan 8.280 nan 0.000 0.466 54 A N 1.523 124.445 122.820 0.170 0.000 2.398 54 A HA 0.860 5.101 4.320 -0.132 0.000 0.301 54 A C -1.870 175.771 177.584 0.094 0.000 1.041 54 A CA -0.686 51.412 52.037 0.101 0.000 0.711 54 A CB 1.184 20.223 19.000 0.064 0.000 1.240 54 A HN 0.485 nan 8.150 nan 0.000 0.420 55 V N 3.567 123.520 119.914 0.065 0.000 2.735 55 V HA 0.696 4.737 4.120 -0.132 0.000 0.310 55 V C -0.502 175.609 176.094 0.029 0.000 1.061 55 V CA -0.608 61.719 62.300 0.046 0.000 0.913 55 V CB 1.926 33.766 31.823 0.029 0.000 1.005 55 V HN 0.944 nan 8.190 nan 0.000 0.428 56 M N 1.269 120.884 119.600 0.024 0.000 2.690 56 M HA 0.497 4.898 4.480 -0.132 0.000 0.302 56 M C 0.507 176.813 176.300 0.012 0.000 1.234 56 M CA -0.743 54.567 55.300 0.017 0.000 0.853 56 M CB 1.498 34.108 32.600 0.018 0.000 1.748 56 M HN 0.536 nan 8.290 nan 0.000 0.469 57 D N 1.558 121.963 120.400 0.008 0.000 2.120 57 D HA -0.145 4.416 4.640 -0.132 0.000 0.191 57 D C -0.014 176.290 176.300 0.006 0.000 0.994 57 D CA 2.056 56.059 54.000 0.006 0.000 0.838 57 D CB 0.056 40.859 40.800 0.005 0.000 0.976 57 D HN 0.728 nan 8.370 nan 0.000 0.447 58 D N -1.392 119.012 120.400 0.007 0.000 2.442 58 D HA 0.246 4.807 4.640 -0.132 0.000 0.254 58 D C 0.702 177.008 176.300 0.009 0.000 1.069 58 D CA -0.604 53.400 54.000 0.007 0.000 1.017 58 D CB 0.667 41.470 40.800 0.006 0.000 1.172 58 D HN -0.209 nan 8.370 nan 0.000 0.561 59 E N -0.149 120.056 120.200 0.008 0.000 2.216 59 E HA -0.005 4.266 4.350 -0.132 0.000 0.192 59 E C 1.811 178.416 176.600 0.009 0.000 0.988 59 E CA 1.244 57.650 56.400 0.009 0.000 0.834 59 E CB -0.515 29.190 29.700 0.008 0.000 0.772 59 E HN 0.506 nan 8.360 nan 0.000 0.479 60 A N 0.039 122.864 122.820 0.007 0.000 1.851 60 A HA -0.201 4.040 4.320 -0.132 0.000 0.216 60 A C 2.433 180.022 177.584 0.008 0.000 1.195 60 A CA 2.106 54.147 52.037 0.007 0.000 0.622 60 A CB -0.964 18.039 19.000 0.006 0.000 0.831 60 A HN 0.299 nan 8.150 nan 0.000 0.444 61 S N -0.102 115.603 115.700 0.009 0.000 2.399 61 S HA -0.028 4.362 4.470 -0.132 0.000 0.231 61 S C 2.219 176.827 174.600 0.012 0.000 1.022 61 S CA 1.181 59.387 58.200 0.010 0.000 0.983 61 S CB -0.456 62.751 63.200 0.010 0.000 0.803 61 S HN 0.800 nan 8.310 nan 0.000 0.480 62 A N 1.792 124.620 122.820 0.013 0.000 1.873 62 A HA -0.072 4.169 4.320 -0.132 0.000 0.215 62 A C 2.023 179.616 177.584 0.014 0.000 1.186 62 A CA 1.637 53.684 52.037 0.016 0.000 0.616 62 A CB -0.501 18.509 19.000 0.018 0.000 0.823 62 A HN 0.458 nan 8.150 nan 0.000 0.442 63 K N -0.357 120.050 120.400 0.011 0.000 2.147 63 K HA -0.042 4.199 4.320 -0.132 0.000 0.205 63 K C 1.900 178.505 176.600 0.008 0.000 1.049 63 K CA 1.208 57.501 56.287 0.009 0.000 0.936 63 K CB -0.235 32.270 32.500 0.008 0.000 0.722 63 K HN 0.495 nan 8.250 nan 0.000 0.446 64 L N 0.903 122.131 121.223 0.009 0.000 2.072 64 L HA -0.133 4.128 4.340 -0.132 0.000 0.205 64 L C 2.248 179.124 176.870 0.009 0.000 1.079 64 L CA 0.795 55.640 54.840 0.008 0.000 0.752 64 L CB -0.196 41.868 42.059 0.008 0.000 0.906 64 L HN 0.273 nan 8.230 nan 0.000 0.436 65 L N 0.096 121.326 121.223 0.011 0.000 2.141 65 L HA -0.181 4.080 4.340 -0.132 0.000 0.209 65 L C 2.379 179.255 176.870 0.011 0.000 1.094 65 L CA 1.695 56.543 54.840 0.013 0.000 0.763 65 L CB -0.527 41.542 42.059 0.018 0.000 0.908 65 L HN 0.114 nan 8.230 nan 0.000 0.437 66 K N -1.207 119.199 120.400 0.010 0.000 2.097 66 K HA -0.106 4.135 4.320 -0.132 0.000 0.206 66 K C 1.889 178.491 176.600 0.004 0.000 1.049 66 K CA 1.764 58.054 56.287 0.006 0.000 0.933 66 K CB -0.381 32.123 32.500 0.007 0.000 0.717 66 K HN 0.362 nan 8.250 nan 0.000 0.442 67 T N 1.561 116.118 114.554 0.004 0.000 2.668 67 T HA -0.085 4.186 4.350 -0.132 0.000 0.262 67 T C 1.903 176.604 174.700 0.002 0.000 1.045 67 T CA 1.268 63.370 62.100 0.003 0.000 1.152 67 T CB -0.106 68.764 68.868 0.003 0.000 0.864 67 T HN 0.153 nan 8.240 nan 0.000 0.419 68 M N 0.579 120.181 119.600 0.004 0.000 2.149 68 M HA -0.014 4.387 4.480 -0.132 0.000 0.261 68 M C 2.233 178.535 176.300 0.003 0.000 1.064 68 M CA 1.489 56.791 55.300 0.004 0.000 1.102 68 M CB -0.665 31.938 32.600 0.006 0.000 1.369 68 M HN 0.196 nan 8.290 nan 0.000 0.408 69 L N -0.523 120.702 121.223 0.003 0.000 2.156 69 L HA -0.180 4.081 4.340 -0.132 0.000 0.208 69 L C 2.583 179.451 176.870 -0.003 0.000 1.095 69 L CA 0.846 55.687 54.840 0.001 0.000 0.770 69 L CB -0.485 41.576 42.059 0.003 0.000 0.914 69 L HN 0.272 nan 8.230 nan 0.000 0.439 70 Q N 0.242 120.041 119.800 -0.003 0.000 2.061 70 Q HA -0.251 4.010 4.340 -0.132 0.000 0.204 70 Q C 2.185 178.182 176.000 -0.005 0.000 0.984 70 Q CA 1.832 57.632 55.803 -0.004 0.000 0.846 70 Q CB -0.064 28.672 28.738 -0.003 0.000 0.902 70 Q HN 0.428 nan 8.270 nan 0.000 0.421 71 Q N -0.577 119.222 119.800 -0.003 0.000 1.985 71 Q HA -0.211 4.050 4.340 -0.132 0.000 0.207 71 Q C 1.880 177.877 176.000 -0.005 0.000 0.996 71 Q CA 1.622 57.423 55.803 -0.003 0.000 0.851 71 Q CB -0.183 28.554 28.738 -0.002 0.000 0.921 71 Q HN 0.431 nan 8.270 nan 0.000 0.418 72 Q N -0.432 119.365 119.800 -0.005 0.000 2.541 72 Q HA 0.024 4.285 4.340 -0.132 0.000 0.215 72 Q C 0.546 176.540 176.000 -0.009 0.000 0.977 72 Q CA 0.919 56.717 55.803 -0.007 0.000 0.934 72 Q CB -0.117 28.616 28.738 -0.007 0.000 0.988 72 Q HN 0.548 nan 8.270 nan 0.000 0.521 73 G N 1.774 110.569 108.800 -0.009 0.000 2.392 73 G HA2 -0.238 3.643 3.960 -0.132 0.000 0.290 73 G HA3 -0.238 3.643 3.960 -0.132 0.000 0.290 73 G C -0.334 174.558 174.900 -0.013 0.000 1.032 73 G CA 0.596 45.690 45.100 -0.011 0.000 1.269 73 G HN 0.274 nan 8.290 nan 0.000 0.511 74 S N -0.736 114.957 115.700 -0.013 0.000 2.454 74 S HA 0.604 4.995 4.470 -0.132 0.000 0.306 74 S C 1.268 175.855 174.600 -0.022 0.000 1.100 74 S CA -0.477 57.714 58.200 -0.014 0.000 1.087 74 S CB 1.270 64.465 63.200 -0.008 0.000 1.019 74 S HN 0.643 nan 8.310 nan 0.000 0.480 75 R N 3.009 123.492 120.500 -0.028 0.000 2.307 75 R HA 0.091 4.352 4.340 -0.132 0.000 0.199 75 R C 0.315 176.575 176.300 -0.066 0.000 1.000 75 R CA 0.570 56.645 56.100 -0.043 0.000 1.023 75 R CB -0.619 29.655 30.300 -0.044 0.000 0.908 75 R HN 0.623 nan 8.270 nan 0.000 0.473 76 T N 1.650 116.172 114.554 -0.053 0.000 2.822 76 T HA -0.085 4.186 4.350 -0.132 0.000 0.288 76 T C -0.121 174.530 174.700 -0.081 0.000 0.991 76 T CA 0.235 62.294 62.100 -0.069 0.000 1.176 76 T CB 0.500 69.357 68.868 -0.019 0.000 0.951 76 T HN 0.265 nan 8.240 nan 0.000 0.526 77 E N 3.483 123.589 120.200 -0.158 0.000 2.223 77 E HA 0.277 4.548 4.350 -0.132 0.000 0.282 77 E C -0.722 175.871 176.600 -0.012 0.000 1.046 77 E CA -0.621 55.708 56.400 -0.118 0.000 0.857 77 E CB 0.531 30.090 29.700 -0.235 0.000 1.055 77 E HN 0.332 nan 8.360 nan 0.000 0.409 78 V N 6.567 126.492 119.914 0.018 0.000 2.465 78 V HA 0.325 4.366 4.120 -0.132 0.000 0.279 78 V C 0.252 176.385 176.094 0.065 0.000 1.045 78 V CA -0.309 62.020 62.300 0.048 0.000 0.938 78 V CB 0.813 32.653 31.823 0.029 0.000 0.986 78 V HN 0.643 nan 8.190 nan 0.000 0.467 79 L N 3.611 124.883 121.223 0.082 0.000 2.183 79 L HA 0.929 5.190 4.340 -0.132 0.000 0.253 79 L C 0.025 176.922 176.870 0.044 0.000 1.048 79 L CA -0.420 54.461 54.840 0.069 0.000 0.890 79 L CB 2.353 44.467 42.059 0.092 0.000 1.476 79 L HN 0.794 nan 8.230 nan 0.000 0.455 80 S N -1.398 114.320 115.700 0.029 0.000 2.643 80 S HA 0.887 5.278 4.470 -0.132 0.000 0.270 80 S C -0.479 174.126 174.600 0.008 0.000 1.166 80 S CA -0.218 57.993 58.200 0.018 0.000 0.815 80 S CB 1.353 64.563 63.200 0.016 0.000 1.139 80 S HN 1.732 nan 8.310 nan 0.000 0.472 81 G N 0.563 109.366 108.800 0.004 0.000 2.746 81 G HA2 -0.121 3.760 3.960 -0.132 0.000 0.685 81 G HA3 -0.121 3.760 3.960 -0.132 0.000 0.685 81 G C 0.165 175.061 174.900 -0.007 0.000 1.350 81 G CA 0.377 45.476 45.100 -0.001 0.000 0.837 81 G HN 1.091 nan 8.290 nan 0.000 0.564 82 Q N -0.675 119.119 119.800 -0.009 0.000 2.123 82 Q HA -0.125 4.136 4.340 -0.132 0.000 0.199 82 Q C 2.555 178.541 176.000 -0.023 0.000 0.966 82 Q CA 2.162 57.956 55.803 -0.014 0.000 0.845 82 Q CB -0.149 28.582 28.738 -0.012 0.000 0.907 82 Q HN 0.622 nan 8.270 nan 0.000 0.439 83 Q N 0.315 120.102 119.800 -0.022 0.000 2.096 83 Q HA -0.163 4.098 4.340 -0.132 0.000 0.204 83 Q C 1.769 177.746 176.000 -0.039 0.000 0.982 83 Q CA 2.050 57.835 55.803 -0.030 0.000 0.850 83 Q CB -0.537 28.186 28.738 -0.024 0.000 0.901 83 Q HN 0.475 nan 8.270 nan 0.000 0.422 84 A N 0.347 123.148 122.820 -0.032 0.000 1.883 84 A HA -0.130 4.111 4.320 -0.132 0.000 0.217 84 A C 2.329 179.878 177.584 -0.059 0.000 1.186 84 A CA 2.223 54.235 52.037 -0.042 0.000 0.624 84 A CB -1.364 17.626 19.000 -0.016 0.000 0.822 84 A HN 0.553 nan 8.150 nan 0.000 0.444 85 A N -0.925 121.870 122.820 -0.042 0.000 1.883 85 A HA -0.216 4.025 4.320 -0.132 0.000 0.217 85 A C 2.334 179.882 177.584 -0.060 0.000 1.186 85 A CA 1.837 53.847 52.037 -0.045 0.000 0.624 85 A CB -1.385 17.597 19.000 -0.030 0.000 0.822 85 A HN 0.643 nan 8.150 nan 0.000 0.444 86 C N -0.529 118.736 119.300 -0.059 0.000 2.425 86 C HA -0.086 4.295 4.460 -0.132 0.000 0.277 86 C C 2.276 177.217 174.990 -0.082 0.000 1.280 86 C CA 1.090 60.067 59.018 -0.068 0.000 1.744 86 C CB -1.272 26.431 27.740 -0.062 0.000 1.989 86 C HN 0.603 nan 8.230 nan 0.000 0.491 87 D N 0.385 120.732 120.400 -0.089 0.000 2.219 87 D HA -0.065 4.495 4.640 -0.132 0.000 0.205 87 D C 2.150 178.358 176.300 -0.153 0.000 0.970 87 D CA 0.967 54.898 54.000 -0.115 0.000 0.851 87 D CB -0.253 40.474 40.800 -0.122 0.000 0.943 87 D HN 0.345 nan 8.370 nan 0.000 0.488 88 M N -0.051 119.461 119.600 -0.147 0.000 2.288 88 M HA 0.101 4.502 4.480 -0.132 0.000 0.266 88 M C 2.108 178.345 176.300 -0.105 0.000 1.072 88 M CA 0.489 55.694 55.300 -0.158 0.000 1.132 88 M CB -0.734 31.796 32.600 -0.118 0.000 1.386 88 M HN -0.036 nan 8.290 nan 0.000 0.432 89 A N -0.181 122.586 122.820 -0.087 0.000 2.014 89 A HA 0.213 4.454 4.320 -0.132 0.000 0.218 89 A C 2.112 179.653 177.584 -0.072 0.000 1.163 89 A CA 1.522 53.515 52.037 -0.073 0.000 0.652 89 A CB -0.460 18.494 19.000 -0.075 0.000 0.808 89 A HN 0.438 nan 8.150 nan 0.000 0.449 90 A N -1.176 121.596 122.820 -0.080 0.000 2.308 90 A HA 0.501 4.742 4.320 -0.132 0.000 0.217 90 A C 0.521 178.065 177.584 -0.066 0.000 1.216 90 A CA -0.414 51.580 52.037 -0.071 0.000 0.864 90 A CB -0.337 18.619 19.000 -0.073 0.000 0.902 90 A HN 0.330 nan 8.150 nan 0.000 0.499 91 L N 0.658 121.832 121.223 -0.081 0.000 2.605 91 L HA -0.108 4.153 4.340 -0.132 0.000 0.296 91 L C 1.714 178.562 176.870 -0.036 0.000 1.255 91 L CA 0.683 55.477 54.840 -0.077 0.000 0.879 91 L CB -0.007 42.000 42.059 -0.086 0.000 1.124 91 L HN 0.497 nan 8.230 nan 0.000 0.507 92 E N 1.820 122.006 120.200 -0.023 0.000 2.007 92 E HA -0.221 4.050 4.350 -0.132 0.000 0.203 92 E C 0.870 177.475 176.600 0.009 0.000 1.020 92 E CA 1.969 58.367 56.400 -0.005 0.000 0.845 92 E CB 0.005 29.707 29.700 0.004 0.000 0.779 92 E HN 0.873 nan 8.360 nan 0.000 0.466 93 D N 0.303 120.715 120.400 0.021 0.000 2.348 93 D HA -0.029 4.532 4.640 -0.132 0.000 0.248 93 D C 0.383 176.707 176.300 0.039 0.000 1.142 93 D CA 0.019 54.038 54.000 0.033 0.000 0.904 93 D CB -0.171 40.654 40.800 0.041 0.000 0.901 93 D HN -0.119 nan 8.370 nan 0.000 0.523 94 V N 1.472 121.403 119.914 0.028 0.000 2.498 94 V HA 0.031 4.072 4.120 -0.132 0.000 0.279 94 V C 0.914 177.030 176.094 0.035 0.000 1.048 94 V CA -0.316 62.003 62.300 0.032 0.000 0.967 94 V CB 1.869 33.698 31.823 0.011 0.000 0.988 94 V HN -0.019 nan 8.190 nan 0.000 0.473 95 D N 2.166 122.599 120.400 0.054 0.000 2.290 95 D HA 0.081 4.642 4.640 -0.132 0.000 0.224 95 D C 0.506 176.842 176.300 0.060 0.000 0.967 95 D CA 0.788 54.827 54.000 0.065 0.000 0.893 95 D CB 0.525 41.380 40.800 0.091 0.000 1.037 95 D HN 0.642 nan 8.370 nan 0.000 0.477 96 Q N 0.288 120.123 119.800 0.058 0.000 2.351 96 Q HA 0.650 4.911 4.340 -0.132 0.000 0.273 96 Q C -1.010 174.988 176.000 -0.003 0.000 1.077 96 Q CA -0.765 55.058 55.803 0.032 0.000 0.843 96 Q CB 3.362 32.126 28.738 0.042 0.000 1.367 96 Q HN -0.198 nan 8.270 nan 0.000 0.449 97 V N 1.938 121.836 119.914 -0.027 0.000 2.569 97 V HA 0.258 4.299 4.120 -0.132 0.000 0.301 97 V C -1.070 174.990 176.094 -0.058 0.000 1.044 97 V CA -0.686 61.588 62.300 -0.043 0.000 0.874 97 V CB 1.747 33.542 31.823 -0.046 0.000 1.002 97 V HN 0.762 nan 8.190 nan 0.000 0.424 98 M N 5.511 125.071 119.600 -0.066 0.000 2.319 98 M HA 0.535 4.936 4.480 -0.132 0.000 0.343 98 M C 0.490 176.757 176.300 -0.055 0.000 1.364 98 M CA -0.486 54.771 55.300 -0.072 0.000 1.292 98 M CB 0.410 32.955 32.600 -0.092 0.000 1.432 98 M HN 0.733 nan 8.290 nan 0.000 0.448 99 A N 4.681 127.473 122.820 -0.046 0.000 3.026 99 A HA 0.551 4.792 4.320 -0.132 0.000 0.272 99 A C 1.016 178.587 177.584 -0.022 0.000 1.782 99 A CA 0.304 52.324 52.037 -0.029 0.000 1.451 99 A CB -1.098 17.892 19.000 -0.016 0.000 1.081 99 A HN 1.005 nan 8.150 nan 0.000 0.611 100 A N 1.933 124.737 122.820 -0.027 0.000 2.345 100 A HA 0.401 4.642 4.320 -0.132 0.000 0.225 100 A C 0.590 178.166 177.584 -0.014 0.000 1.243 100 A CA -0.112 51.911 52.037 -0.023 0.000 0.875 100 A CB -0.111 18.868 19.000 -0.035 0.000 0.929 100 A HN 0.647 nan 8.150 nan 0.000 0.502 101 I N 1.950 122.515 120.570 -0.009 0.000 2.416 101 I HA 0.228 4.319 4.170 -0.132 0.000 0.288 101 I C 0.094 176.213 176.117 0.003 0.000 1.051 101 I CA -0.441 60.857 61.300 -0.004 0.000 1.375 101 I CB 1.372 39.370 38.000 -0.003 0.000 1.407 101 I HN 0.155 nan 8.210 nan 0.000 0.516 102 V N 3.289 123.204 119.914 0.002 0.000 2.975 102 V HA 1.054 5.095 4.120 -0.132 0.000 0.318 102 V C 0.453 176.549 176.094 0.004 0.000 1.077 102 V CA -0.011 62.291 62.300 0.004 0.000 1.000 102 V CB 0.981 32.806 31.823 0.003 0.000 1.066 102 V HN 1.065 nan 8.190 nan 0.000 0.452 103 G N 1.468 110.268 108.800 0.001 0.000 2.548 103 G HA2 0.246 4.127 3.960 -0.132 0.000 0.208 103 G HA3 0.246 4.127 3.960 -0.132 0.000 0.208 103 G C 0.617 175.516 174.900 -0.003 0.000 1.308 103 G CA 0.021 45.120 45.100 -0.001 0.000 0.924 103 G HN 1.941 nan 8.290 nan 0.000 0.540 104 A N -0.684 122.134 122.820 -0.003 0.000 2.067 104 A HA 0.531 4.772 4.320 -0.132 0.000 0.217 104 A C 2.822 180.411 177.584 0.009 0.000 1.156 104 A CA 2.499 54.535 52.037 -0.002 0.000 0.683 104 A CB -0.785 18.212 19.000 -0.005 0.000 0.808 104 A HN 2.409 nan 8.150 nan 0.000 0.455 105 A N -0.475 122.349 122.820 0.007 0.000 2.076 105 A HA 0.098 4.339 4.320 -0.132 0.000 0.220 105 A C 2.003 179.594 177.584 0.012 0.000 1.160 105 A CA 1.683 53.724 52.037 0.007 0.000 0.653 105 A CB -0.763 18.239 19.000 0.004 0.000 0.801 105 A HN 0.766 nan 8.150 nan 0.000 0.455 106 G N -1.441 107.371 108.800 0.020 0.000 3.233 106 G HA2 0.320 4.200 3.960 -0.132 0.000 0.234 106 G HA3 0.320 4.200 3.960 -0.132 0.000 0.234 106 G C 1.178 176.123 174.900 0.074 0.000 1.137 106 G CA 0.090 45.209 45.100 0.032 0.000 0.763 106 G HN 0.379 nan 8.290 nan 0.000 0.549 107 L N -0.159 121.121 121.223 0.096 0.000 2.044 107 L HA 0.063 4.324 4.340 -0.132 0.000 0.205 107 L C 2.716 179.682 176.870 0.160 0.000 1.075 107 L CA 0.824 55.796 54.840 0.221 0.000 0.747 107 L CB -0.266 41.891 42.059 0.164 0.000 0.903 107 L HN 0.190 nan 8.230 nan 0.000 0.435 108 L N -0.616 120.638 121.223 0.052 0.000 2.072 108 L HA -0.087 4.174 4.340 -0.132 0.000 0.205 108 L C -0.224 176.610 176.870 -0.060 0.000 1.079 108 L CA 1.012 55.841 54.840 -0.018 0.000 0.752 108 L CB -1.612 40.436 42.059 -0.018 0.000 0.906 108 L HN 0.183 nan 8.230 nan 0.000 0.436 109 P HA -0.101 nan 4.420 nan 0.000 0.218 109 P C 1.523 178.775 177.300 -0.079 0.000 1.149 109 P CA 1.296 64.363 63.100 -0.055 0.000 0.817 109 P CB 0.011 31.691 31.700 -0.034 0.000 0.785 110 T N -0.202 114.311 114.554 -0.069 0.000 2.812 110 T HA -0.087 4.184 4.350 -0.132 0.000 0.264 110 T C 1.617 176.151 174.700 -0.277 0.000 1.042 110 T CA 0.755 62.794 62.100 -0.101 0.000 1.140 110 T CB -0.882 68.005 68.868 0.031 0.000 0.870 110 T HN 0.000 nan 8.240 nan 0.000 0.445 111 L N 1.497 122.471 121.223 -0.414 0.000 2.131 111 L HA 0.126 4.387 4.340 -0.132 0.000 0.210 111 L C 2.445 179.118 176.870 -0.328 0.000 1.092 111 L CA 1.515 55.997 54.840 -0.597 0.000 0.759 111 L CB -0.884 40.850 42.059 -0.542 0.000 0.903 111 L HN 0.214 nan 8.230 nan 0.000 0.435 112 A N -0.807 121.886 122.820 -0.211 0.000 1.929 112 A HA 0.075 4.316 4.320 -0.132 0.000 0.216 112 A C 2.421 179.925 177.584 -0.134 0.000 1.176 112 A CA 1.263 53.212 52.037 -0.148 0.000 0.628 112 A CB -0.888 18.046 19.000 -0.109 0.000 0.816 112 A HN 0.515 nan 8.150 nan 0.000 0.444 113 A N 0.045 122.782 122.820 -0.137 0.000 1.930 113 A HA -0.006 4.235 4.320 -0.132 0.000 0.217 113 A C 2.094 179.607 177.584 -0.117 0.000 1.175 113 A CA 1.347 53.319 52.037 -0.108 0.000 0.627 113 A CB -0.517 18.425 19.000 -0.096 0.000 0.815 113 A HN 0.476 nan 8.150 nan 0.000 0.443 114 I N -0.768 119.699 120.570 -0.171 0.000 2.090 114 I HA -0.250 3.841 4.170 -0.132 0.000 0.236 114 I C 2.603 178.633 176.117 -0.145 0.000 1.064 114 I CA 1.151 62.345 61.300 -0.176 0.000 1.324 114 I CB -0.390 37.438 38.000 -0.285 0.000 1.044 114 I HN 0.238 nan 8.210 nan 0.000 0.399 115 R N 0.998 121.399 120.500 -0.166 0.000 2.154 115 R HA -0.177 4.084 4.340 -0.132 0.000 0.248 115 R C 1.965 178.212 176.300 -0.088 0.000 1.155 115 R CA 1.578 57.602 56.100 -0.127 0.000 0.979 115 R CB -0.816 29.407 30.300 -0.128 0.000 0.869 115 R HN 0.419 nan 8.270 nan 0.000 0.452 116 A N 0.043 122.814 122.820 -0.082 0.000 2.238 116 A HA 0.256 4.497 4.320 -0.132 0.000 0.208 116 A C 1.383 178.944 177.584 -0.038 0.000 1.177 116 A CA 0.726 52.729 52.037 -0.056 0.000 0.804 116 A CB -0.131 18.835 19.000 -0.057 0.000 0.823 116 A HN 0.427 nan 8.150 nan 0.000 0.482 117 G N -0.251 108.525 108.800 -0.041 0.000 2.179 117 G HA2 -0.277 3.604 3.960 -0.132 0.000 0.257 117 G HA3 -0.277 3.604 3.960 -0.132 0.000 0.257 117 G C 0.316 175.218 174.900 0.004 0.000 1.010 117 G CA 0.635 45.727 45.100 -0.013 0.000 0.736 117 G HN 0.433 nan 8.290 nan 0.000 0.513 118 K N 0.000 120.393 120.400 -0.013 0.000 2.132 118 K HA 0.399 4.640 4.320 -0.132 0.000 0.240 118 K C 0.651 177.259 176.600 0.013 0.000 1.036 118 K CA 0.029 56.316 56.287 0.001 0.000 0.888 118 K CB 0.124 32.612 32.500 -0.020 0.000 1.071 118 K HN 0.105 nan 8.250 nan 0.000 0.502 119 T N 1.832 116.402 114.554 0.028 0.000 2.743 119 T HA 0.351 4.622 4.350 -0.132 0.000 0.293 119 T C 0.006 174.696 174.700 -0.018 0.000 0.945 119 T CA -0.452 61.666 62.100 0.030 0.000 1.030 119 T CB 0.066 68.983 68.868 0.081 0.000 0.912 119 T HN 0.160 nan 8.240 nan 0.000 0.483 120 I N 4.658 125.196 120.570 -0.053 0.000 2.307 120 I HA 0.256 4.347 4.170 -0.132 0.000 0.289 120 I C 0.115 176.168 176.117 -0.108 0.000 1.021 120 I CA -0.280 60.976 61.300 -0.074 0.000 1.224 120 I CB 0.989 38.945 38.000 -0.073 0.000 1.376 120 I HN 0.453 nan 8.210 nan 0.000 0.470 121 L N 6.782 127.946 121.223 -0.098 0.000 2.356 121 L HA 0.263 4.524 4.340 -0.132 0.000 0.282 121 L C -0.136 176.680 176.870 -0.089 0.000 1.132 121 L CA -0.654 54.117 54.840 -0.116 0.000 0.923 121 L CB -0.044 41.953 42.059 -0.104 0.000 1.278 121 L HN 0.417 nan 8.230 nan 0.000 0.436 122 L N 4.041 125.207 121.223 -0.095 0.000 2.485 122 L HA 0.232 4.493 4.340 -0.132 0.000 0.279 122 L C 0.695 177.546 176.870 -0.032 0.000 1.124 122 L CA 0.530 55.337 54.840 -0.055 0.000 0.888 122 L CB 0.694 42.716 42.059 -0.062 0.000 1.217 122 L HN 0.646 nan 8.230 nan 0.000 0.464 123 A N 6.108 128.916 122.820 -0.021 0.000 3.105 123 A HA 0.458 4.699 4.320 -0.132 0.000 0.297 123 A C -0.496 177.088 177.584 -0.000 0.000 0.977 123 A CA -0.538 51.492 52.037 -0.012 0.000 1.020 123 A CB -0.598 18.386 19.000 -0.027 0.000 1.098 123 A HN 0.747 nan 8.150 nan 0.000 0.497 124 N N -0.980 117.727 118.700 0.012 0.000 2.555 124 N HA 0.162 4.823 4.740 -0.132 0.000 0.265 124 N C -0.447 175.073 175.510 0.016 0.000 1.135 124 N CA -0.604 52.455 53.050 0.013 0.000 0.925 124 N CB 0.961 39.456 38.487 0.012 0.000 1.662 124 N HN -0.005 nan 8.380 nan 0.000 0.489 125 K N 0.764 121.174 120.400 0.017 0.000 2.076 125 K HA -0.044 4.197 4.320 -0.132 0.000 0.204 125 K C 0.801 177.386 176.600 -0.026 0.000 1.051 125 K CA 1.140 57.440 56.287 0.021 0.000 0.949 125 K CB 0.038 32.562 32.500 0.041 0.000 0.726 125 K HN 0.470 nan 8.250 nan 0.000 0.443 126 E N 1.198 121.374 120.200 -0.039 0.000 2.108 126 E HA -0.211 4.060 4.350 -0.132 0.000 0.203 126 E C 1.980 178.456 176.600 -0.208 0.000 1.022 126 E CA 1.505 57.852 56.400 -0.088 0.000 0.823 126 E CB -0.461 29.204 29.700 -0.059 0.000 0.744 126 E HN 0.097 nan 8.360 nan 0.000 0.456 127 S N -0.104 115.477 115.700 -0.198 0.000 2.401 127 S HA -0.212 4.179 4.470 -0.132 0.000 0.236 127 S C 1.816 175.984 174.600 -0.720 0.000 1.058 127 S CA 1.630 59.569 58.200 -0.435 0.000 1.151 127 S CB -0.409 62.782 63.200 -0.014 0.000 1.049 127 S HN 0.226 nan 8.310 nan 0.000 0.432 128 L N 0.634 121.650 121.223 -0.344 0.000 2.446 128 L HA 0.116 4.377 4.340 -0.132 0.000 0.219 128 L C 1.991 178.777 176.870 -0.140 0.000 1.116 128 L CA 0.157 54.823 54.840 -0.291 0.000 0.844 128 L CB -0.201 41.797 42.059 -0.101 0.000 0.970 128 L HN 0.169 nan 8.230 nan 0.000 0.457 129 V N -0.018 119.843 119.914 -0.088 0.000 2.591 129 V HA -0.182 3.859 4.120 -0.132 0.000 0.249 129 V C 2.538 178.601 176.094 -0.052 0.000 1.053 129 V CA 2.287 64.595 62.300 0.015 0.000 1.068 129 V CB -0.270 31.567 31.823 0.024 0.000 0.689 129 V HN 0.657 nan 8.190 nan 0.000 0.462 130 T N -3.681 110.764 114.554 -0.182 0.000 3.044 130 T HA -0.041 4.230 4.350 -0.132 0.000 0.237 130 T C 1.199 175.717 174.700 -0.302 0.000 1.001 130 T CA 0.856 62.840 62.100 -0.194 0.000 1.160 130 T CB -0.409 68.355 68.868 -0.175 0.000 0.889 130 T HN 0.407 nan 8.240 nan 0.000 0.442 131 C N 2.794 121.781 119.300 -0.522 0.000 2.352 131 C HA 0.705 5.086 4.460 -0.132 0.000 0.321 131 C C 2.380 176.909 174.990 -0.768 0.000 1.407 131 C CA -1.123 57.536 59.018 -0.598 0.000 1.783 131 C CB -1.441 25.899 27.740 -0.667 0.000 2.698 131 C HN 0.738 nan 8.230 nan 0.000 0.555 132 G N 1.629 109.890 108.800 -0.899 0.000 2.491 132 G HA2 -0.268 3.613 3.960 -0.132 0.000 0.218 132 G HA3 -0.268 3.613 3.960 -0.132 0.000 0.218 132 G C 1.744 175.670 174.900 -1.623 0.000 1.180 132 G CA 0.978 45.148 45.100 -1.550 0.000 0.774 132 G HN 0.594 nan 8.290 nan 0.000 0.562 133 R N 0.211 119.768 120.500 -1.571 0.000 2.070 133 R HA -0.003 4.258 4.340 -0.132 0.000 0.233 133 R C 2.674 178.729 176.300 -0.410 0.000 1.137 133 R CA 1.493 57.039 56.100 -0.922 0.000 0.945 133 R CB -0.447 29.589 30.300 -0.441 0.000 0.845 133 R HN 0.424 nan 8.270 nan 0.000 0.430 134 L N -0.521 120.535 121.223 -0.279 0.000 1.994 134 L HA -0.150 4.111 4.340 -0.132 0.000 0.208 134 L C 2.433 179.319 176.870 0.027 0.000 1.071 134 L CA 1.201 55.996 54.840 -0.076 0.000 0.745 134 L CB -0.830 41.236 42.059 0.011 0.000 0.892 134 L HN 0.105 nan 8.230 nan 0.000 0.431 135 F N 0.023 119.804 119.950 -0.280 0.000 2.095 135 F HA -0.207 4.241 4.527 -0.132 0.000 0.298 135 F C 2.619 178.288 175.800 -0.218 0.000 1.104 135 F CA 1.226 59.088 58.000 -0.230 0.000 1.232 135 F CB -0.644 38.216 39.000 -0.233 0.000 0.987 135 F HN 0.033 nan 8.300 nan 0.000 0.475 136 M N -0.354 119.213 119.600 -0.054 0.000 2.229 136 M HA -0.152 4.249 4.480 -0.132 0.000 0.264 136 M C 1.595 177.819 176.300 -0.127 0.000 1.063 136 M CA 1.276 56.528 55.300 -0.079 0.000 1.114 136 M CB -1.198 31.386 32.600 -0.028 0.000 1.387 136 M HN 0.053 nan 8.290 nan 0.000 0.420 137 D N 0.286 120.617 120.400 -0.115 0.000 2.149 137 D HA 0.030 4.591 4.640 -0.132 0.000 0.201 137 D C 2.029 178.244 176.300 -0.143 0.000 0.972 137 D CA 1.341 55.271 54.000 -0.116 0.000 0.835 137 D CB -0.142 40.609 40.800 -0.081 0.000 0.966 137 D HN 0.289 nan 8.370 nan 0.000 0.476 138 A N 0.772 123.509 122.820 -0.139 0.000 1.933 138 A HA -0.139 4.102 4.320 -0.132 0.000 0.218 138 A C 2.488 179.965 177.584 -0.178 0.000 1.175 138 A CA 1.170 53.112 52.037 -0.159 0.000 0.628 138 A CB -0.691 18.187 19.000 -0.204 0.000 0.814 138 A HN 0.141 nan 8.150 nan 0.000 0.444 139 V N 0.089 119.883 119.914 -0.201 0.000 2.307 139 V HA -0.279 3.762 4.120 -0.132 0.000 0.245 139 V C 2.424 178.303 176.094 -0.359 0.000 1.045 139 V CA 2.307 64.471 62.300 -0.226 0.000 1.024 139 V CB -0.729 30.972 31.823 -0.202 0.000 0.651 139 V HN 0.540 nan 8.190 nan 0.000 0.449 140 K N -0.221 119.879 120.400 -0.500 0.000 2.020 140 K HA -0.253 3.987 4.320 -0.132 0.000 0.212 140 K C 2.350 178.796 176.600 -0.256 0.000 1.050 140 K CA 1.796 57.727 56.287 -0.593 0.000 0.929 140 K CB -0.274 32.001 32.500 -0.375 0.000 0.714 140 K HN 0.454 nan 8.250 nan 0.000 0.443 141 Q N 0.135 119.835 119.800 -0.166 0.000 2.046 141 Q HA -0.115 4.146 4.340 -0.132 0.000 0.200 141 Q C 2.242 178.205 176.000 -0.062 0.000 0.975 141 Q CA 2.037 57.787 55.803 -0.088 0.000 0.836 141 Q CB -0.518 28.172 28.738 -0.080 0.000 0.896 141 Q HN 0.402 nan 8.270 nan 0.000 0.428 142 S N -0.100 115.553 115.700 -0.078 0.000 2.461 142 S HA 0.029 4.420 4.470 -0.132 0.000 0.228 142 S C 0.627 175.223 174.600 -0.007 0.000 1.005 142 S CA 0.536 58.708 58.200 -0.046 0.000 0.942 142 S CB 0.063 63.223 63.200 -0.066 0.000 0.776 142 S HN 0.173 nan 8.310 nan 0.000 0.514 143 K N 0.932 121.329 120.400 -0.005 0.000 3.162 143 K HA -0.089 4.152 4.320 -0.132 0.000 0.268 143 K C -0.159 176.509 176.600 0.113 0.000 1.062 143 K CA 0.777 57.127 56.287 0.104 0.000 0.769 143 K CB -2.203 30.374 32.500 0.129 0.000 1.274 143 K HN 0.737 nan 8.250 nan 0.000 0.478 144 A N 1.118 123.975 122.820 0.062 0.000 2.310 144 A HA 0.540 4.781 4.320 -0.132 0.000 0.299 144 A C -0.034 177.608 177.584 0.098 0.000 1.147 144 A CA -0.321 51.747 52.037 0.052 0.000 0.818 144 A CB 0.906 19.896 19.000 -0.016 0.000 1.096 144 A HN 0.287 nan 8.150 nan 0.000 0.495 145 Q N 2.206 122.063 119.800 0.094 0.000 2.389 145 Q HA 0.433 4.694 4.340 -0.132 0.000 0.244 145 Q C -1.117 174.859 176.000 -0.041 0.000 1.056 145 Q CA 0.390 56.239 55.803 0.076 0.000 0.908 145 Q CB -0.078 28.737 28.738 0.127 0.000 1.273 145 Q HN 0.623 nan 8.270 nan 0.000 0.471 146 L N 5.226 126.418 121.223 -0.050 0.000 2.331 146 L HA 0.366 4.627 4.340 -0.132 0.000 0.278 146 L C -0.380 176.296 176.870 -0.323 0.000 1.106 146 L CA -0.425 54.335 54.840 -0.134 0.000 0.824 146 L CB 0.606 42.615 42.059 -0.082 0.000 1.142 146 L HN 0.583 nan 8.230 nan 0.000 0.443 147 L N 6.052 127.031 121.223 -0.406 0.000 2.427 147 L HA 0.385 4.646 4.340 -0.132 0.000 0.264 147 L C -2.258 174.351 176.870 -0.434 0.000 0.989 147 L CA -1.869 52.553 54.840 -0.697 0.000 0.865 147 L CB 1.952 43.631 42.059 -0.632 0.000 1.209 147 L HN 0.358 nan 8.230 nan 0.000 0.430 148 P HA 0.036 nan 4.420 nan 0.000 0.268 148 P C 0.390 177.641 177.300 -0.081 0.000 1.204 148 P CA -0.094 62.922 63.100 -0.139 0.000 0.768 148 P CB 2.278 33.984 31.700 0.009 0.000 0.842 149 V N 1.461 121.357 119.914 -0.030 0.000 3.263 149 V HA -0.007 4.034 4.120 -0.132 0.000 0.248 149 V C 1.023 177.120 176.094 0.006 0.000 1.145 149 V CA 0.694 62.984 62.300 -0.016 0.000 1.107 149 V CB -0.770 31.033 31.823 -0.034 0.000 0.797 149 V HN 0.540 nan 8.190 nan 0.000 0.467 150 D N -0.152 120.267 120.400 0.031 0.000 2.458 150 D HA -0.008 4.553 4.640 -0.132 0.000 0.243 150 D C 1.543 177.830 176.300 -0.022 0.000 1.146 150 D CA 0.953 54.956 54.000 0.005 0.000 0.877 150 D CB 1.280 42.101 40.800 0.035 0.000 1.176 150 D HN 0.031 nan 8.370 nan 0.000 0.461 151 S N 2.860 118.511 115.700 -0.081 0.000 2.412 151 S HA -0.363 4.028 4.470 -0.132 0.000 0.246 151 S C 1.522 176.079 174.600 -0.072 0.000 1.073 151 S CA 2.207 60.325 58.200 -0.135 0.000 1.186 151 S CB -0.304 62.737 63.200 -0.265 0.000 1.084 151 S HN 0.660 nan 8.310 nan 0.000 0.434 152 E N -0.210 119.929 120.200 -0.101 0.000 2.051 152 E HA -0.104 4.167 4.350 -0.132 0.000 0.192 152 E C 1.939 178.559 176.600 0.033 0.000 0.991 152 E CA 1.796 58.158 56.400 -0.063 0.000 0.799 152 E CB -0.362 29.236 29.700 -0.170 0.000 0.748 152 E HN 0.786 nan 8.360 nan 0.000 0.449 153 H N -0.301 118.855 119.070 0.143 0.000 2.389 153 H HA -0.023 4.454 4.556 -0.132 0.000 0.299 153 H C 2.047 177.529 175.328 0.257 0.000 1.081 153 H CA 0.875 57.087 56.048 0.273 0.000 1.345 153 H CB 0.077 29.977 29.762 0.230 0.000 1.393 153 H HN 0.119 nan 8.280 nan 0.000 0.520 154 N N 0.998 119.841 118.700 0.238 0.000 2.084 154 N HA -0.168 4.493 4.740 -0.132 0.000 0.190 154 N C 2.092 177.677 175.510 0.126 0.000 1.030 154 N CA 1.118 54.255 53.050 0.145 0.000 0.849 154 N CB -0.047 38.475 38.487 0.058 0.000 1.012 154 N HN 0.350 nan 8.380 nan 0.000 0.423 155 A N 1.692 124.578 122.820 0.111 0.000 1.865 155 A HA -0.124 4.117 4.320 -0.132 0.000 0.217 155 A C 2.339 179.954 177.584 0.052 0.000 1.191 155 A CA 1.260 53.351 52.037 0.090 0.000 0.623 155 A CB -0.803 18.277 19.000 0.133 0.000 0.826 155 A HN 0.376 nan 8.150 nan 0.000 0.444 156 I N -1.979 118.615 120.570 0.040 0.000 2.286 156 I HA -0.231 3.860 4.170 -0.132 0.000 0.248 156 I C 2.352 178.375 176.117 -0.155 0.000 1.115 156 I CA 1.536 62.754 61.300 -0.137 0.000 1.392 156 I CB -0.339 37.476 38.000 -0.308 0.000 1.065 156 I HN 0.455 nan 8.210 nan 0.000 0.418 157 F N 1.722 121.619 119.950 -0.088 0.000 2.146 157 F HA -0.219 4.223 4.527 -0.143 0.000 0.298 157 F C 2.608 178.407 175.800 -0.001 0.000 1.096 157 F CA 1.631 59.635 58.000 0.007 0.000 1.275 157 F CB -0.232 38.845 39.000 0.130 0.000 1.008 157 F HN 0.018 nan 8.300 nan 0.000 0.480 158 Q N -0.604 119.266 119.800 0.117 0.000 2.291 158 Q HA -0.116 4.145 4.340 -0.132 0.000 0.205 158 Q C 1.898 177.891 176.000 -0.011 0.000 0.970 158 Q CA 1.440 57.258 55.803 0.025 0.000 0.876 158 Q CB -0.181 28.519 28.738 -0.063 0.000 0.935 158 Q HN 0.328 nan 8.270 nan 0.000 0.455 159 S N 0.083 115.765 115.700 -0.029 0.000 2.575 159 S HA 0.159 4.550 4.470 -0.132 0.000 0.215 159 S C 0.599 175.221 174.600 0.035 0.000 0.966 159 S CA -0.034 58.168 58.200 0.004 0.000 0.911 159 S CB 0.270 63.470 63.200 0.001 0.000 0.780 159 S HN 0.173 nan 8.310 nan 0.000 0.514 160 L N 2.832 124.008 121.223 -0.079 0.000 2.399 160 L HA 0.398 4.659 4.340 -0.132 0.000 0.265 160 L C -2.072 174.793 176.870 -0.009 0.000 1.089 160 L CA -2.447 52.351 54.840 -0.069 0.000 0.802 160 L CB 0.474 42.402 42.059 -0.219 0.000 1.180 160 L HN -0.035 nan 8.230 nan 0.000 0.454 161 P HA 0.028 nan 4.420 nan 0.000 0.272 161 P C -0.317 176.991 177.300 0.014 0.000 1.230 161 P CA -0.344 62.793 63.100 0.062 0.000 0.788 161 P CB 0.894 32.663 31.700 0.116 0.000 0.949 162 Q N 1.275 121.105 119.800 0.050 0.000 2.084 162 Q HA -0.110 4.151 4.340 -0.132 0.000 0.202 162 Q C -0.618 175.497 176.000 0.192 0.000 0.978 162 Q CA 2.134 58.011 55.803 0.124 0.000 0.844 162 Q CB -1.418 27.424 28.738 0.173 0.000 0.898 162 Q HN 0.504 nan 8.270 nan 0.000 0.426 163 P HA -0.138 nan 4.420 nan 0.000 0.222 163 P C 1.130 178.475 177.300 0.075 0.000 1.147 163 P CA 1.200 64.368 63.100 0.113 0.000 0.790 163 P CB -0.116 31.619 31.700 0.058 0.000 0.780 164 I N -0.645 119.948 120.570 0.038 0.000 2.716 164 I HA -0.102 3.989 4.170 -0.132 0.000 0.259 164 I C 2.598 178.712 176.117 -0.004 0.000 1.172 164 I CA 0.776 62.082 61.300 0.010 0.000 1.478 164 I CB -0.420 37.581 38.000 0.002 0.000 1.104 164 I HN -0.061 nan 8.210 nan 0.000 0.439 165 Q N 0.010 119.765 119.800 -0.075 0.000 2.167 165 Q HA -0.177 4.084 4.340 -0.132 0.000 0.202 165 Q C 1.752 177.754 176.000 0.003 0.000 0.970 165 Q CA 1.088 56.760 55.803 -0.217 0.000 0.855 165 Q CB 0.009 28.515 28.738 -0.387 0.000 0.911 165 Q HN 0.613 nan 8.270 nan 0.000 0.438 166 H N -0.611 118.589 119.070 0.216 0.000 2.551 166 H HA 0.144 4.689 4.556 -0.018 0.000 0.266 166 H C 0.268 175.619 175.328 0.039 0.000 0.964 166 H CA 0.482 56.676 56.048 0.244 0.000 1.180 166 H CB 0.577 30.465 29.762 0.210 0.000 1.408 166 H HN 0.121 nan 8.280 nan 0.000 0.563 167 N N 1.132 119.811 118.700 -0.035 0.000 2.757 167 N HA 0.114 4.775 4.740 -0.132 0.000 0.296 167 N C -0.630 174.628 175.510 -0.421 0.000 1.874 167 N CA -0.056 52.678 53.050 -0.527 0.000 0.885 167 N CB 1.186 39.371 38.487 -0.504 0.000 1.242 167 N HN 0.167 nan 8.380 nan 0.000 0.488 168 L N 0.392 121.598 121.223 -0.029 0.000 2.433 168 L HA 0.182 4.443 4.340 -0.132 0.000 0.275 168 L C 1.333 178.432 176.870 0.381 0.000 1.128 168 L CA 0.698 55.653 54.840 0.191 0.000 0.875 168 L CB 0.312 42.503 42.059 0.220 0.000 1.171 168 L HN 0.645 nan 8.230 nan 0.000 0.463 169 G N 3.670 112.655 108.800 0.310 0.000 2.232 169 G HA2 -0.314 3.567 3.960 -0.132 0.000 0.226 169 G HA3 -0.314 3.567 3.960 -0.132 0.000 0.226 169 G C 0.264 175.432 174.900 0.447 0.000 0.996 169 G CA 0.365 45.666 45.100 0.335 0.000 0.626 169 G HN 0.744 nan 8.290 nan 0.000 0.509 170 Y N -0.891 119.460 120.300 0.085 0.000 2.672 170 Y HA 0.801 5.274 4.550 -0.128 0.000 0.272 170 Y C 0.459 176.406 175.900 0.079 0.000 1.055 170 Y CA -0.703 57.445 58.100 0.079 0.000 1.151 170 Y CB 0.010 38.512 38.460 0.070 0.000 1.190 170 Y HN 0.676 nan 8.280 nan 0.000 0.574 171 A N 0.629 123.498 122.820 0.082 0.000 2.374 171 A HA 0.494 4.735 4.320 -0.132 0.000 0.317 171 A C -1.622 175.993 177.584 0.052 0.000 1.094 171 A CA -0.704 51.344 52.037 0.019 0.000 0.765 171 A CB 1.404 20.396 19.000 -0.014 0.000 1.268 171 A HN 0.353 nan 8.150 nan 0.000 0.438 172 D N 1.595 122.015 120.400 0.034 0.000 2.280 172 D HA 0.423 4.984 4.640 -0.132 0.000 0.243 172 D C 1.012 177.320 176.300 0.012 0.000 1.129 172 D CA -0.204 53.813 54.000 0.029 0.000 0.848 172 D CB 0.642 41.457 40.800 0.025 0.000 1.107 172 D HN 0.378 nan 8.370 nan 0.000 0.471 173 L N 2.989 124.213 121.223 0.001 0.000 1.961 173 L HA -0.127 4.134 4.340 -0.132 0.000 0.210 173 L C 2.244 179.090 176.870 -0.041 0.000 1.072 173 L CA 1.435 56.255 54.840 -0.033 0.000 0.749 173 L CB -0.509 41.518 42.059 -0.054 0.000 0.889 173 L HN 0.562 nan 8.230 nan 0.000 0.432 174 E N 0.301 120.481 120.200 -0.033 0.000 2.097 174 E HA -0.333 3.938 4.350 -0.132 0.000 0.196 174 E C 2.075 178.670 176.600 -0.007 0.000 1.000 174 E CA 1.709 58.094 56.400 -0.026 0.000 0.804 174 E CB -0.293 29.396 29.700 -0.020 0.000 0.740 174 E HN 0.293 nan 8.360 nan 0.000 0.454 175 Q N 0.391 120.192 119.800 0.002 0.000 2.234 175 Q HA -0.070 4.191 4.340 -0.132 0.000 0.206 175 Q C 0.636 176.646 176.000 0.017 0.000 0.980 175 Q CA 1.797 57.606 55.803 0.010 0.000 0.869 175 Q CB -0.162 28.584 28.738 0.014 0.000 0.912 175 Q HN 0.438 nan 8.270 nan 0.000 0.436 176 N N -1.300 117.410 118.700 0.017 0.000 2.251 176 N HA 0.264 4.925 4.740 -0.132 0.000 0.217 176 N C -0.096 175.457 175.510 0.072 0.000 1.124 176 N CA 0.544 53.617 53.050 0.039 0.000 0.843 176 N CB 0.950 39.460 38.487 0.039 0.000 1.024 176 N HN 0.320 nan 8.380 nan 0.000 0.501 177 G N -0.549 108.282 108.800 0.052 0.000 2.143 177 G HA2 -0.251 3.630 3.960 -0.132 0.000 0.249 177 G HA3 -0.251 3.630 3.960 -0.132 0.000 0.249 177 G C -0.164 174.756 174.900 0.033 0.000 0.981 177 G CA -0.016 45.139 45.100 0.092 0.000 0.665 177 G HN 0.177 nan 8.290 nan 0.000 0.528 178 V N 0.753 120.597 119.914 -0.115 0.000 2.432 178 V HA 0.390 4.431 4.120 -0.132 0.000 0.275 178 V C 1.568 177.540 176.094 -0.203 0.000 1.043 178 V CA -0.017 62.084 62.300 -0.331 0.000 0.925 178 V CB 1.535 33.151 31.823 -0.344 0.000 0.985 178 V HN 0.081 nan 8.190 nan 0.000 0.466 179 V N 3.583 123.368 119.914 -0.214 0.000 2.426 179 V HA 0.091 4.132 4.120 -0.132 0.000 0.242 179 V C 0.869 176.884 176.094 -0.131 0.000 1.036 179 V CA 1.586 63.810 62.300 -0.126 0.000 1.044 179 V CB 0.595 32.364 31.823 -0.090 0.000 0.688 179 V HN 1.007 nan 8.190 nan 0.000 0.462 180 S N -1.701 113.894 115.700 -0.175 0.000 2.615 180 S HA 0.567 4.958 4.470 -0.132 0.000 0.268 180 S C -1.334 173.154 174.600 -0.187 0.000 1.146 180 S CA -0.735 57.376 58.200 -0.148 0.000 0.818 180 S CB 1.689 64.831 63.200 -0.096 0.000 1.111 180 S HN 0.035 nan 8.310 nan 0.000 0.465 181 I N 1.654 122.133 120.570 -0.153 0.000 2.355 181 I HA 0.334 4.425 4.170 -0.132 0.000 0.288 181 I C -1.325 174.737 176.117 -0.092 0.000 0.999 181 I CA -0.869 60.333 61.300 -0.164 0.000 1.163 181 I CB 1.518 39.408 38.000 -0.182 0.000 1.316 181 I HN 0.454 nan 8.210 nan 0.000 0.454 182 L N 7.565 128.735 121.223 -0.087 0.000 2.268 182 L HA 0.283 4.544 4.340 -0.132 0.000 0.289 182 L C -0.324 176.543 176.870 -0.006 0.000 1.064 182 L CA -0.200 54.615 54.840 -0.042 0.000 0.824 182 L CB 0.695 42.714 42.059 -0.066 0.000 1.202 182 L HN 0.402 nan 8.230 nan 0.000 0.433 183 L N 4.526 125.770 121.223 0.035 0.000 2.260 183 L HA 0.561 4.822 4.340 -0.132 0.000 0.289 183 L C 0.468 177.378 176.870 0.066 0.000 1.057 183 L CA 0.168 55.046 54.840 0.063 0.000 0.811 183 L CB 0.948 43.072 42.059 0.107 0.000 1.184 183 L HN 0.740 nan 8.230 nan 0.000 0.429 184 T N 1.718 116.316 114.554 0.073 0.000 2.895 184 T HA 0.937 5.208 4.350 -0.132 0.000 0.283 184 T C -0.012 174.734 174.700 0.077 0.000 1.014 184 T CA -0.359 61.805 62.100 0.107 0.000 1.037 184 T CB 1.728 70.702 68.868 0.176 0.000 1.006 184 T HN 0.889 nan 8.240 nan 0.000 0.468 185 G N 0.019 108.853 108.800 0.057 0.000 2.718 185 G HA2 0.469 4.350 3.960 -0.132 0.000 0.295 185 G HA3 0.469 4.350 3.960 -0.132 0.000 0.295 185 G C 0.623 175.503 174.900 -0.033 0.000 1.421 185 G CA -0.237 44.859 45.100 -0.006 0.000 0.902 185 G HN 0.939 nan 8.290 nan 0.000 0.501 186 S N -0.054 115.608 115.700 -0.063 0.000 2.383 186 S HA 0.192 4.583 4.470 -0.132 0.000 0.229 186 S C 2.001 176.545 174.600 -0.093 0.000 1.030 186 S CA 1.691 59.834 58.200 -0.096 0.000 1.002 186 S CB -0.248 62.893 63.200 -0.098 0.000 0.829 186 S HN 2.661 nan 8.310 nan 0.000 0.467 187 G N 0.206 108.932 108.800 -0.124 0.000 2.184 187 G HA2 0.317 4.198 3.960 -0.132 0.000 0.206 187 G HA3 0.317 4.198 3.960 -0.132 0.000 0.206 187 G C 1.104 176.006 174.900 0.003 0.000 0.995 187 G CA 0.210 45.225 45.100 -0.141 0.000 0.651 187 G HN 1.917 nan 8.290 nan 0.000 0.511 188 G N -0.153 108.617 108.800 -0.050 0.000 2.829 188 G HA2 0.167 4.048 3.960 -0.132 0.000 0.628 188 G HA3 0.167 4.048 3.960 -0.132 0.000 0.628 188 G C -0.640 174.183 174.900 -0.128 0.000 1.412 188 G CA 0.274 45.327 45.100 -0.079 0.000 0.864 188 G HN 0.816 nan 8.290 nan 0.000 0.544 189 P HA -0.023 nan 4.420 nan 0.000 0.220 189 P C 1.116 178.288 177.300 -0.213 0.000 1.148 189 P CA 1.476 64.353 63.100 -0.372 0.000 0.803 189 P CB -0.047 31.277 31.700 -0.627 0.000 0.782 190 F N -0.410 119.505 119.950 -0.058 0.000 2.819 190 F HA 0.356 4.805 4.527 -0.131 0.000 0.294 190 F C 2.384 178.157 175.800 -0.045 0.000 1.166 190 F CA -0.868 57.070 58.000 -0.104 0.000 1.374 190 F CB -0.221 38.633 39.000 -0.244 0.000 0.956 190 F HN -0.219 nan 8.300 nan 0.000 0.509 191 R N 1.432 122.009 120.500 0.129 0.000 2.120 191 R HA -0.139 4.122 4.340 -0.132 0.000 0.234 191 R C 1.149 177.494 176.300 0.074 0.000 1.123 191 R CA 1.650 57.835 56.100 0.142 0.000 0.975 191 R CB 0.038 30.410 30.300 0.119 0.000 0.866 191 R HN 0.396 nan 8.270 nan 0.000 0.446 192 E N -0.483 119.751 120.200 0.056 0.000 2.498 192 E HA 0.070 4.341 4.350 -0.132 0.000 0.203 192 E C -0.458 176.150 176.600 0.013 0.000 1.013 192 E CA -0.134 56.282 56.400 0.027 0.000 0.927 192 E CB 0.983 30.694 29.700 0.019 0.000 1.012 192 E HN 0.116 nan 8.360 nan 0.000 0.482 193 T N 4.355 118.921 114.554 0.020 0.000 2.853 193 T HA 0.082 4.353 4.350 -0.132 0.000 0.298 193 T C -2.255 172.421 174.700 -0.040 0.000 0.978 193 T CA -1.088 61.000 62.100 -0.020 0.000 1.152 193 T CB 0.695 69.527 68.868 -0.061 0.000 0.914 193 T HN 0.054 nan 8.240 nan 0.000 0.539 194 P HA 0.049 nan 4.420 nan 0.000 0.265 194 P C 1.177 178.447 177.300 -0.051 0.000 1.187 194 P CA -0.129 62.947 63.100 -0.040 0.000 0.766 194 P CB 0.711 32.391 31.700 -0.034 0.000 0.820 195 L N 1.311 122.505 121.223 -0.048 0.000 1.963 195 L HA -0.199 4.062 4.340 -0.132 0.000 0.220 195 L C 1.767 178.613 176.870 -0.039 0.000 1.076 195 L CA 1.717 56.529 54.840 -0.048 0.000 0.772 195 L CB -0.701 41.333 42.059 -0.041 0.000 0.892 195 L HN 0.416 nan 8.230 nan 0.000 0.435 196 R N 0.756 121.236 120.500 -0.032 0.000 2.824 196 R HA -0.039 4.222 4.340 -0.132 0.000 0.240 196 R C -0.513 175.764 176.300 -0.038 0.000 1.548 196 R CA 0.615 56.698 56.100 -0.027 0.000 1.119 196 R CB -0.521 29.766 30.300 -0.021 0.000 1.189 196 R HN 0.267 nan 8.270 nan 0.000 0.596 197 D N 0.994 121.364 120.400 -0.050 0.000 3.060 197 D HA -0.061 4.500 4.640 -0.132 0.000 0.590 197 D C 0.773 177.002 176.300 -0.118 0.000 0.629 197 D CA 0.076 54.030 54.000 -0.076 0.000 1.082 197 D CB -0.450 40.300 40.800 -0.083 0.000 1.508 197 D HN 0.369 nan 8.370 nan 0.000 0.290 198 L N 0.721 121.889 121.223 -0.092 0.000 2.240 198 L HA 0.155 4.416 4.340 -0.132 0.000 0.211 198 L C 2.413 179.294 176.870 0.019 0.000 1.106 198 L CA 1.288 56.069 54.840 -0.098 0.000 0.793 198 L CB -0.142 41.932 42.059 0.024 0.000 0.927 198 L HN 0.043 nan 8.230 nan 0.000 0.446 199 A N -0.254 122.581 122.820 0.025 0.000 2.015 199 A HA -0.160 4.081 4.320 -0.132 0.000 0.219 199 A C 2.061 179.675 177.584 0.050 0.000 1.163 199 A CA 1.835 53.905 52.037 0.056 0.000 0.646 199 A CB -0.677 18.339 19.000 0.026 0.000 0.806 199 A HN 0.449 nan 8.150 nan 0.000 0.448 200 T N -2.631 111.915 114.554 -0.014 0.000 3.273 200 T HA 0.447 4.718 4.350 -0.132 0.000 0.254 200 T C 0.299 174.956 174.700 -0.071 0.000 1.002 200 T CA -0.421 61.665 62.100 -0.023 0.000 0.913 200 T CB -0.518 68.325 68.868 -0.041 0.000 1.056 200 T HN 0.111 nan 8.240 nan 0.000 0.576 201 M N 3.189 122.727 119.600 -0.103 0.000 2.277 201 M HA 0.378 4.779 4.480 -0.132 0.000 0.350 201 M C 0.550 176.907 176.300 0.094 0.000 1.180 201 M CA -0.270 54.877 55.300 -0.255 0.000 1.103 201 M CB 1.258 33.311 32.600 -0.912 0.000 1.577 201 M HN 0.462 nan 8.290 nan 0.000 0.459 202 T N -0.617 113.985 114.554 0.080 0.000 2.940 202 T HA 0.521 4.792 4.350 -0.132 0.000 0.288 202 T C -2.271 172.568 174.700 0.232 0.000 1.033 202 T CA -1.850 60.341 62.100 0.153 0.000 1.033 202 T CB 1.892 70.786 68.868 0.044 0.000 1.079 202 T HN 0.306 nan 8.240 nan 0.000 0.496 203 P HA -0.050 nan 4.420 nan 0.000 0.218 203 P C 0.896 178.256 177.300 0.101 0.000 1.146 203 P CA 0.946 64.054 63.100 0.013 0.000 0.813 203 P CB 0.078 31.640 31.700 -0.231 0.000 0.778 204 D N -1.170 119.271 120.400 0.069 0.000 2.323 204 D HA -0.059 4.502 4.640 -0.132 0.000 0.209 204 D C 1.532 177.893 176.300 0.102 0.000 0.973 204 D CA 0.755 54.794 54.000 0.064 0.000 0.874 204 D CB -0.047 40.772 40.800 0.032 0.000 0.930 204 D HN 0.372 nan 8.370 nan 0.000 0.521 205 Q N -0.170 119.727 119.800 0.163 0.000 2.403 205 Q HA 0.206 4.467 4.340 -0.132 0.000 0.203 205 Q C 0.297 176.513 176.000 0.360 0.000 0.932 205 Q CA 0.064 56.004 55.803 0.229 0.000 0.945 205 Q CB 0.844 29.683 28.738 0.168 0.000 1.045 205 Q HN 0.022 nan 8.270 nan 0.000 0.511 206 A N 0.264 123.246 122.820 0.269 0.000 3.370 206 A HA 0.331 4.572 4.320 -0.132 0.000 0.295 206 A C -0.418 177.216 177.584 0.083 0.000 1.030 206 A CA -0.663 51.443 52.037 0.115 0.000 0.883 206 A CB -0.145 18.978 19.000 0.205 0.000 1.191 206 A HN 0.197 nan 8.150 nan 0.000 0.507 217 K N 1.645 122.089 120.400 0.073 0.000 2.097 217 K HA 0.037 4.278 4.320 -0.132 0.000 0.205 217 K C 2.251 178.895 176.600 0.073 0.000 1.050 217 K CA 1.944 58.283 56.287 0.086 0.000 0.938 217 K CB -0.109 32.429 32.500 0.063 0.000 0.718 217 K HN 0.516 nan 8.250 nan 0.000 0.442 218 I N -1.070 119.528 120.570 0.047 0.000 2.394 218 I HA -0.174 3.917 4.170 -0.132 0.000 0.251 218 I C 1.800 177.932 176.117 0.025 0.000 1.136 218 I CA 1.253 62.570 61.300 0.029 0.000 1.425 218 I CB -0.472 37.534 38.000 0.011 0.000 1.079 218 I HN -0.145 nan 8.210 nan 0.000 0.425 219 S N 1.432 117.152 115.700 0.033 0.000 2.406 219 S HA -0.026 4.365 4.470 -0.132 0.000 0.228 219 S C 2.039 176.658 174.600 0.032 0.000 1.020 219 S CA 1.250 59.458 58.200 0.013 0.000 0.965 219 S CB -0.341 62.873 63.200 0.023 0.000 0.798 219 S HN 0.391 nan 8.310 nan 0.000 0.488 220 V N 2.320 122.304 119.914 0.118 0.000 2.488 220 V HA -0.071 3.970 4.120 -0.132 0.000 0.246 220 V C 1.868 178.044 176.094 0.136 0.000 1.046 220 V CA 1.365 63.783 62.300 0.197 0.000 1.053 220 V CB -0.540 31.465 31.823 0.302 0.000 0.679 220 V HN 0.343 nan 8.190 nan 0.000 0.458 221 D N -0.303 120.149 120.400 0.085 0.000 2.269 221 D HA -0.097 4.464 4.640 -0.132 0.000 0.208 221 D C 2.338 178.666 176.300 0.047 0.000 0.963 221 D CA 1.456 55.491 54.000 0.059 0.000 0.864 221 D CB 0.101 40.927 40.800 0.043 0.000 0.936 221 D HN 0.425 nan 8.370 nan 0.000 0.505 222 S N 0.082 115.796 115.700 0.024 0.000 2.377 222 S HA -0.017 4.374 4.470 -0.132 0.000 0.223 222 S C 2.055 176.660 174.600 0.009 0.000 1.030 222 S CA 1.077 59.269 58.200 -0.013 0.000 0.970 222 S CB 0.030 63.200 63.200 -0.050 0.000 0.830 222 S HN 0.189 nan 8.310 nan 0.000 0.473 223 A N 0.790 123.613 122.820 0.006 0.000 1.933 223 A HA -0.064 4.177 4.320 -0.132 0.000 0.218 223 A C 2.396 180.208 177.584 0.380 0.000 1.175 223 A CA 2.290 54.342 52.037 0.025 0.000 0.628 223 A CB -1.314 17.565 19.000 -0.201 0.000 0.814 223 A HN 0.764 nan 8.150 nan 0.000 0.444 224 T N -5.553 109.207 114.554 0.344 0.000 3.057 224 T HA 0.274 4.545 4.350 -0.132 0.000 0.254 224 T C 0.807 175.673 174.700 0.277 0.000 1.094 224 T CA 0.735 63.026 62.100 0.319 0.000 1.088 224 T CB -0.368 68.541 68.868 0.068 0.000 0.934 224 T HN 0.423 nan 8.240 nan 0.000 0.497 225 M N -0.579 119.109 119.600 0.147 0.000 2.537 225 M HA -0.174 4.227 4.480 -0.132 0.000 0.205 225 M C 0.867 177.190 176.300 0.038 0.000 0.450 225 M CA 0.505 55.815 55.300 0.016 0.000 0.553 225 M CB -1.263 31.232 32.600 -0.174 0.000 2.046 225 M HN 0.429 nan 8.290 nan 0.000 0.797 226 M N 0.121 119.751 119.600 0.051 0.000 2.419 226 M HA 0.018 4.419 4.480 -0.132 0.000 0.264 226 M C 1.139 177.464 176.300 0.043 0.000 1.082 226 M CA 2.370 57.696 55.300 0.043 0.000 1.119 226 M CB -0.206 32.413 32.600 0.031 0.000 1.398 226 M HN 0.432 nan 8.290 nan 0.000 0.453 227 N N 0.117 118.836 118.700 0.032 0.000 2.135 227 N HA -0.174 4.487 4.740 -0.132 0.000 0.186 227 N C 1.649 177.178 175.510 0.032 0.000 1.027 227 N CA 1.524 54.591 53.050 0.027 0.000 0.849 227 N CB -0.107 38.384 38.487 0.008 0.000 1.002 227 N HN 0.166 nan 8.380 nan 0.000 0.425 228 K N 0.025 120.433 120.400 0.014 0.000 2.057 228 K HA 0.084 4.325 4.320 -0.132 0.000 0.207 228 K C 1.914 178.564 176.600 0.084 0.000 1.049 228 K CA 1.552 57.854 56.287 0.024 0.000 0.931 228 K CB -1.104 31.381 32.500 -0.025 0.000 0.714 228 K HN 0.316 nan 8.250 nan 0.000 0.440 229 G N 0.626 109.468 108.800 0.069 0.000 2.440 229 G HA2 -0.223 3.658 3.960 -0.132 0.000 0.218 229 G HA3 -0.223 3.658 3.960 -0.132 0.000 0.218 229 G C 1.486 176.483 174.900 0.163 0.000 1.154 229 G CA 0.965 46.118 45.100 0.089 0.000 0.767 229 G HN 0.299 nan 8.290 nan 0.000 0.552 230 L N -0.003 121.299 121.223 0.131 0.000 2.141 230 L HA -0.026 4.235 4.340 -0.132 0.000 0.209 230 L C 2.764 179.754 176.870 0.200 0.000 1.094 230 L CA 1.014 55.945 54.840 0.151 0.000 0.763 230 L CB -0.312 41.809 42.059 0.103 0.000 0.908 230 L HN 0.319 nan 8.230 nan 0.000 0.437 231 E N -1.089 119.226 120.200 0.192 0.000 2.285 231 E HA -0.203 4.068 4.350 -0.132 0.000 0.194 231 E C 1.849 178.646 176.600 0.329 0.000 0.997 231 E CA 0.637 57.188 56.400 0.252 0.000 0.845 231 E CB 0.041 29.780 29.700 0.064 0.000 0.782 231 E HN 0.455 nan 8.360 nan 0.000 0.491 232 Y N 1.372 121.744 120.300 0.121 0.000 2.184 232 Y HA -0.173 4.300 4.550 -0.130 0.000 0.290 232 Y C 1.908 177.807 175.900 -0.001 0.000 1.129 232 Y CA 1.335 59.465 58.100 0.050 0.000 1.144 232 Y CB -0.065 38.398 38.460 0.005 0.000 0.995 232 Y HN -0.094 nan 8.280 nan 0.000 0.513 233 I N 0.606 121.346 120.570 0.282 0.000 2.091 233 I HA -0.376 3.715 4.170 -0.132 0.000 0.239 233 I C 2.278 178.531 176.117 0.228 0.000 1.061 233 I CA 2.172 63.666 61.300 0.322 0.000 1.317 233 I CB -0.584 37.677 38.000 0.435 0.000 1.031 233 I HN 0.341 nan 8.210 nan 0.000 0.401 234 E N 1.058 121.385 120.200 0.212 0.000 2.085 234 E HA -0.253 4.018 4.350 -0.132 0.000 0.194 234 E C 2.323 178.838 176.600 -0.142 0.000 0.994 234 E CA 1.376 57.833 56.400 0.095 0.000 0.801 234 E CB -0.326 29.386 29.700 0.021 0.000 0.743 234 E HN 0.561 nan 8.360 nan 0.000 0.453 235 A N 1.963 124.694 122.820 -0.149 0.000 1.892 235 A HA -0.237 4.004 4.320 -0.132 0.000 0.218 235 A C 2.137 179.613 177.584 -0.180 0.000 1.188 235 A CA 1.391 53.348 52.037 -0.133 0.000 0.631 235 A CB -0.438 18.663 19.000 0.169 0.000 0.822 235 A HN 0.062 nan 8.150 nan 0.000 0.447 236 R N -1.538 118.738 120.500 -0.374 0.000 2.091 236 R HA -0.203 4.058 4.340 -0.132 0.000 0.238 236 R C 2.083 178.223 176.300 -0.267 0.000 1.136 236 R CA 1.748 57.526 56.100 -0.537 0.000 0.959 236 R CB -0.547 28.990 30.300 -1.271 0.000 0.856 236 R HN 0.824 nan 8.270 nan 0.000 0.437 237 W N 0.310 121.563 121.300 -0.078 0.000 2.407 237 W HA -0.129 4.451 4.660 -0.134 0.000 0.305 237 W C 2.127 178.550 176.519 -0.161 0.000 1.196 237 W CA -0.339 56.987 57.345 -0.032 0.000 1.311 237 W CB -0.457 29.001 29.460 -0.004 0.000 1.135 237 W HN 0.032 nan 8.180 nan 0.000 0.514 238 L N -0.600 120.547 121.223 -0.128 0.000 2.042 238 L HA -0.132 4.129 4.340 -0.132 0.000 0.210 238 L C 1.394 177.926 176.870 -0.563 0.000 1.076 238 L CA 1.888 56.428 54.840 -0.499 0.000 0.749 238 L CB -1.075 40.370 42.059 -1.023 0.000 0.893 238 L HN -0.008 nan 8.230 nan 0.000 0.432 239 F N -1.340 118.618 119.950 0.014 0.000 2.653 239 F HA 0.239 4.684 4.527 -0.137 0.000 0.304 239 F C 0.917 176.715 175.800 -0.003 0.000 1.092 239 F CA -0.251 57.752 58.000 0.005 0.000 1.279 239 F CB -0.329 38.648 39.000 -0.038 0.000 1.044 239 F HN 0.125 nan 8.300 nan 0.000 0.564 240 N N 1.815 120.579 118.700 0.106 0.000 2.667 240 N HA -0.223 4.438 4.740 -0.132 0.000 0.263 240 N C -0.718 174.803 175.510 0.017 0.000 1.038 240 N CA 0.587 53.683 53.050 0.077 0.000 0.749 240 N CB -0.727 37.833 38.487 0.122 0.000 0.892 240 N HN 0.390 nan 8.380 nan 0.000 0.546 241 A N 0.327 123.110 122.820 -0.060 0.000 2.340 241 A HA 0.767 5.008 4.320 -0.132 0.000 0.331 241 A C 0.419 177.879 177.584 -0.208 0.000 1.140 241 A CA 0.046 52.015 52.037 -0.112 0.000 0.801 241 A CB 1.158 20.091 19.000 -0.111 0.000 1.234 241 A HN 0.836 nan 8.150 nan 0.000 0.469 242 S N 0.564 116.169 115.700 -0.157 0.000 2.713 242 S HA 0.588 4.978 4.470 -0.132 0.000 0.283 242 S C 1.203 175.703 174.600 -0.167 0.000 1.161 242 S CA -0.030 58.079 58.200 -0.152 0.000 0.999 242 S CB 1.346 64.501 63.200 -0.075 0.000 1.039 242 S HN 1.738 nan 8.310 nan 0.000 0.548 243 A N 1.390 124.142 122.820 -0.114 0.000 1.978 243 A HA -0.063 4.178 4.320 -0.132 0.000 0.220 243 A C 2.319 179.910 177.584 0.012 0.000 1.170 243 A CA 2.001 54.029 52.037 -0.013 0.000 0.636 243 A CB -1.563 17.476 19.000 0.064 0.000 0.810 243 A HN 1.336 nan 8.150 nan 0.000 0.448 244 S N -0.973 114.719 115.700 -0.013 0.000 2.489 244 S HA -0.080 4.311 4.470 -0.132 0.000 0.228 244 S C 1.390 175.974 174.600 -0.027 0.000 0.995 244 S CA 0.947 59.142 58.200 -0.008 0.000 0.934 244 S CB -0.263 62.931 63.200 -0.011 0.000 0.771 244 S HN 0.684 nan 8.310 nan 0.000 0.522 245 Q N 0.300 120.066 119.800 -0.056 0.000 2.222 245 Q HA 0.356 4.617 4.340 -0.132 0.000 0.206 245 Q C -0.665 175.283 176.000 -0.086 0.000 0.877 245 Q CA 0.041 55.798 55.803 -0.077 0.000 0.958 245 Q CB 0.219 28.903 28.738 -0.091 0.000 1.075 245 Q HN 0.467 nan 8.270 nan 0.000 0.483 246 M N 0.648 120.220 119.600 -0.048 0.000 2.464 246 M HA 0.420 4.821 4.480 -0.132 0.000 0.308 246 M C -0.992 175.352 176.300 0.073 0.000 1.127 246 M CA -0.227 55.068 55.300 -0.009 0.000 0.913 246 M CB 2.148 34.731 32.600 -0.028 0.000 1.689 246 M HN -0.027 nan 8.290 nan 0.000 0.445 247 E N 1.580 121.821 120.200 0.069 0.000 2.275 247 E HA 0.593 4.864 4.350 -0.132 0.000 0.270 247 E C -1.364 175.290 176.600 0.091 0.000 0.882 247 E CA -0.749 55.692 56.400 0.069 0.000 0.758 247 E CB 3.179 32.888 29.700 0.014 0.000 1.195 247 E HN 0.334 nan 8.360 nan 0.000 0.419 248 V N 4.169 124.142 119.914 0.100 0.000 2.417 248 V HA 0.423 4.464 4.120 -0.132 0.000 0.291 248 V C -0.313 175.809 176.094 0.046 0.000 1.024 248 V CA -0.609 61.743 62.300 0.087 0.000 0.861 248 V CB 1.237 33.121 31.823 0.103 0.000 0.985 248 V HN 0.555 nan 8.190 nan 0.000 0.436 249 L N 5.211 126.465 121.223 0.053 0.000 2.385 249 L HA 0.578 4.839 4.340 -0.132 0.000 0.273 249 L C -0.801 176.128 176.870 0.098 0.000 0.990 249 L CA -0.748 54.138 54.840 0.077 0.000 0.821 249 L CB 2.085 44.205 42.059 0.102 0.000 1.279 249 L HN 0.453 nan 8.230 nan 0.000 0.412 250 I N 3.848 124.470 120.570 0.087 0.000 2.363 250 I HA 0.125 4.216 4.170 -0.132 0.000 0.292 250 I C 0.078 176.288 176.117 0.155 0.000 1.075 250 I CA 0.123 61.461 61.300 0.063 0.000 1.333 250 I CB 0.336 38.350 38.000 0.023 0.000 1.415 250 I HN 0.543 nan 8.210 nan 0.000 0.502 251 H N 8.566 127.650 119.070 0.023 0.000 2.736 251 H HA 0.274 4.751 4.556 -0.132 0.000 0.271 251 H C -2.116 173.157 175.328 -0.092 0.000 1.184 251 H CA -1.834 54.176 56.048 -0.064 0.000 1.378 251 H CB 1.940 31.740 29.762 0.063 0.000 1.428 251 H HN 0.265 nan 8.280 nan 0.000 0.500 252 P HA -0.190 nan 4.420 nan 0.000 0.216 252 P C 1.076 178.137 177.300 -0.399 0.000 1.153 252 P CA 1.242 64.167 63.100 -0.292 0.000 0.858 252 P CB 0.427 32.010 31.700 -0.196 0.000 0.789 253 Q N -1.270 118.138 119.800 -0.653 0.000 2.297 253 Q HA 0.067 4.328 4.340 -0.132 0.000 0.204 253 Q C 0.867 176.611 176.000 -0.427 0.000 0.962 253 Q CA 0.646 56.157 55.803 -0.486 0.000 0.879 253 Q CB -0.845 27.676 28.738 -0.362 0.000 0.947 253 Q HN -0.006 nan 8.270 nan 0.000 0.462 254 S N -0.947 114.342 115.700 -0.685 0.000 3.614 254 S HA -0.148 4.243 4.470 -0.132 0.000 0.360 254 S C 0.809 175.513 174.600 0.173 0.000 1.023 254 S CA 0.458 58.617 58.200 -0.068 0.000 1.114 254 S CB -1.458 61.729 63.200 -0.022 0.000 0.907 254 S HN 0.261 nan 8.310 nan 0.000 0.470 255 V N -0.211 119.872 119.914 0.281 0.000 2.575 255 V HA 0.150 4.191 4.120 -0.132 0.000 0.242 255 V C 1.101 177.122 176.094 -0.122 0.000 1.045 255 V CA 1.032 63.369 62.300 0.062 0.000 1.065 255 V CB 0.004 31.844 31.823 0.030 0.000 0.717 255 V HN 0.610 nan 8.190 nan 0.000 0.467 256 I N 0.712 121.334 120.570 0.088 0.000 2.396 256 I HA 0.156 4.247 4.170 -0.132 0.000 0.289 256 I C 1.162 177.331 176.117 0.087 0.000 1.056 256 I CA -0.168 61.090 61.300 -0.070 0.000 1.365 256 I CB 0.885 38.805 38.000 -0.133 0.000 1.407 256 I HN 0.278 nan 8.210 nan 0.000 0.509 257 H N 3.439 122.558 119.070 0.082 0.000 2.551 257 H HA 0.331 4.807 4.556 -0.133 0.000 0.266 257 H C 0.238 175.593 175.328 0.045 0.000 0.964 257 H CA -0.055 56.032 56.048 0.064 0.000 1.180 257 H CB 0.583 30.366 29.762 0.036 0.000 1.408 257 H HN 0.584 nan 8.280 nan 0.000 0.563 258 S N -1.007 114.772 115.700 0.132 0.000 2.732 258 S HA 0.298 4.689 4.470 -0.132 0.000 0.276 258 S C -1.214 173.392 174.600 0.010 0.000 0.917 258 S CA -0.763 57.475 58.200 0.063 0.000 0.985 258 S CB 0.518 63.753 63.200 0.058 0.000 1.244 258 S HN 0.127 nan 8.310 nan 0.000 0.458 259 M N 1.149 120.732 119.600 -0.029 0.000 2.704 259 M HA 0.770 5.171 4.480 -0.132 0.000 0.284 259 M C -1.468 174.775 176.300 -0.095 0.000 1.275 259 M CA -0.940 54.327 55.300 -0.055 0.000 0.811 259 M CB 2.024 34.580 32.600 -0.074 0.000 1.741 259 M HN 0.334 nan 8.290 nan 0.000 0.458 260 V N 1.022 120.883 119.914 -0.089 0.000 2.569 260 V HA 0.462 4.503 4.120 -0.132 0.000 0.301 260 V C -0.732 175.257 176.094 -0.176 0.000 1.044 260 V CA -0.635 61.553 62.300 -0.188 0.000 0.874 260 V CB 2.006 33.678 31.823 -0.252 0.000 1.002 260 V HN 0.725 nan 8.190 nan 0.000 0.424 261 R N 2.843 123.200 120.500 -0.238 0.000 2.357 261 R HA 0.556 4.817 4.340 -0.132 0.000 0.296 261 R C -1.507 174.609 176.300 -0.306 0.000 1.052 261 R CA -0.224 55.783 56.100 -0.155 0.000 0.988 261 R CB 0.858 31.087 30.300 -0.119 0.000 1.025 261 R HN 0.649 nan 8.270 nan 0.000 0.469 262 Y N 0.873 121.137 120.300 -0.060 0.000 2.549 262 Y HA 0.118 4.587 4.550 -0.135 0.000 0.339 262 Y C 1.369 177.244 175.900 -0.041 0.000 1.053 262 Y CA -0.565 57.505 58.100 -0.050 0.000 1.105 262 Y CB 1.771 40.202 38.460 -0.049 0.000 1.258 262 Y HN 0.580 nan 8.280 nan 0.000 0.478 263 Q N 0.360 120.238 119.800 0.130 0.000 2.152 263 Q HA -0.229 4.032 4.340 -0.132 0.000 0.206 263 Q C 0.759 176.789 176.000 0.049 0.000 0.985 263 Q CA 2.062 57.902 55.803 0.061 0.000 0.863 263 Q CB -0.133 28.636 28.738 0.051 0.000 0.904 263 Q HN 0.802 nan 8.270 nan 0.000 0.422 264 D N -2.084 118.353 120.400 0.061 0.000 2.349 264 D HA 0.060 4.621 4.640 -0.132 0.000 0.224 264 D C 1.051 177.362 176.300 0.018 0.000 1.029 264 D CA 0.833 54.848 54.000 0.025 0.000 0.879 264 D CB 0.264 41.067 40.800 0.004 0.000 0.906 264 D HN 0.301 nan 8.370 nan 0.000 0.528 265 G N -0.693 108.127 108.800 0.035 0.000 2.232 265 G HA2 -0.269 3.612 3.960 -0.132 0.000 0.226 265 G HA3 -0.269 3.612 3.960 -0.132 0.000 0.226 265 G C 0.485 175.399 174.900 0.024 0.000 0.996 265 G CA 0.040 45.151 45.100 0.018 0.000 0.626 265 G HN 0.393 nan 8.290 nan 0.000 0.509 266 S N -0.138 115.584 115.700 0.036 0.000 2.568 266 S HA 0.471 4.862 4.470 -0.132 0.000 0.282 266 S C 0.252 174.913 174.600 0.102 0.000 1.338 266 S CA 0.305 58.518 58.200 0.022 0.000 1.045 266 S CB 1.950 65.112 63.200 -0.063 0.000 0.873 266 S HN 0.896 nan 8.310 nan 0.000 0.516 267 V N 4.479 124.424 119.914 0.051 0.000 2.483 267 V HA 0.408 4.449 4.120 -0.132 0.000 0.297 267 V C -0.450 175.670 176.094 0.043 0.000 1.027 267 V CA -0.576 61.759 62.300 0.058 0.000 0.855 267 V CB 1.305 33.108 31.823 -0.034 0.000 0.995 267 V HN 0.683 nan 8.190 nan 0.000 0.424 268 L N 4.295 125.581 121.223 0.104 0.000 2.317 268 L HA 0.946 5.207 4.340 -0.132 0.000 0.281 268 L C 0.207 177.092 176.870 0.025 0.000 1.024 268 L CA -0.385 54.487 54.840 0.053 0.000 0.810 268 L CB 1.816 43.926 42.059 0.086 0.000 1.240 268 L HN 0.755 nan 8.230 nan 0.000 0.427 269 A N 2.806 125.628 122.820 0.002 0.000 2.485 269 A HA 0.714 4.955 4.320 -0.132 0.000 0.292 269 A C -1.445 176.141 177.584 0.003 0.000 1.147 269 A CA -0.539 51.494 52.037 -0.007 0.000 0.750 269 A CB 2.330 21.315 19.000 -0.025 0.000 1.331 269 A HN 0.588 nan 8.150 nan 0.000 0.419 270 Q N 1.105 120.905 119.800 0.000 0.000 2.321 270 Q HA 0.617 4.878 4.340 -0.132 0.000 0.270 270 Q C -1.879 174.070 176.000 -0.085 0.000 1.032 270 Q CA -0.351 55.453 55.803 0.002 0.000 0.784 270 Q CB 1.309 30.070 28.738 0.037 0.000 1.264 270 Q HN 0.734 nan 8.270 nan 0.000 0.448 271 L N 1.355 122.522 121.223 -0.093 0.000 2.301 271 L HA 1.007 5.268 4.340 -0.132 0.000 0.264 271 L C 0.368 177.121 176.870 -0.195 0.000 1.016 271 L CA -0.975 53.717 54.840 -0.247 0.000 0.821 271 L CB 2.097 44.125 42.059 -0.053 0.000 1.346 271 L HN 0.823 nan 8.230 nan 0.000 0.429 272 G N 0.029 108.663 108.800 -0.276 0.000 2.317 272 G HA2 0.188 4.069 3.960 -0.132 0.000 0.293 272 G HA3 0.188 4.069 3.960 -0.132 0.000 0.293 272 G C -1.723 173.210 174.900 0.055 0.000 1.287 272 G CA -0.675 44.408 45.100 -0.028 0.000 0.850 272 G HN 0.418 nan 8.290 nan 0.000 0.515 273 E N 0.849 121.110 120.200 0.102 0.000 2.349 273 E HA 0.261 4.532 4.350 -0.132 0.000 0.265 273 E C -1.345 175.337 176.600 0.137 0.000 1.064 273 E CA -1.414 55.038 56.400 0.086 0.000 0.886 273 E CB 1.926 31.652 29.700 0.043 0.000 1.036 273 E HN 0.280 nan 8.360 nan 0.000 0.413 274 P HA -0.138 nan 4.420 nan 0.000 0.229 274 P C 0.247 177.535 177.300 -0.019 0.000 1.150 274 P CA 0.541 63.646 63.100 0.009 0.000 0.765 274 P CB 0.221 31.921 31.700 -0.001 0.000 0.783 275 D N 0.223 120.632 120.400 0.015 0.000 2.533 275 D HA -0.056 4.505 4.640 -0.132 0.000 0.236 275 D C 1.311 177.613 176.300 0.003 0.000 1.137 275 D CA 0.240 54.249 54.000 0.015 0.000 0.867 275 D CB 0.637 41.459 40.800 0.037 0.000 1.170 275 D HN -0.158 nan 8.370 nan 0.000 0.474 276 M N 3.704 123.300 119.600 -0.006 0.000 2.419 276 M HA -0.015 4.386 4.480 -0.132 0.000 0.264 276 M C 1.774 178.080 176.300 0.010 0.000 1.082 276 M CA 0.759 56.051 55.300 -0.013 0.000 1.119 276 M CB -0.390 32.197 32.600 -0.022 0.000 1.398 276 M HN 0.424 nan 8.290 nan 0.000 0.453 277 R N -0.948 119.568 120.500 0.026 0.000 2.249 277 R HA -0.102 4.159 4.340 -0.132 0.000 0.230 277 R C 1.921 178.261 176.300 0.067 0.000 1.121 277 R CA 1.373 57.498 56.100 0.043 0.000 0.997 277 R CB -0.492 29.846 30.300 0.064 0.000 0.867 277 R HN 0.340 nan 8.270 nan 0.000 0.465 278 T N 1.146 115.744 114.554 0.074 0.000 2.735 278 T HA -0.035 4.236 4.350 -0.132 0.000 0.256 278 T C -1.027 173.747 174.700 0.123 0.000 1.042 278 T CA 0.981 63.144 62.100 0.106 0.000 1.147 278 T CB -0.741 68.194 68.868 0.111 0.000 0.865 278 T HN 0.227 nan 8.240 nan 0.000 0.421 279 P HA 0.054 nan 4.420 nan 0.000 0.217 279 P C 1.585 178.947 177.300 0.103 0.000 1.151 279 P CA 0.973 64.134 63.100 0.102 0.000 0.828 279 P CB -0.223 31.500 31.700 0.038 0.000 0.788 280 I N 0.337 120.934 120.570 0.045 0.000 2.163 280 I HA -0.253 3.838 4.170 -0.132 0.000 0.243 280 I C 2.532 178.653 176.117 0.006 0.000 1.085 280 I CA 1.764 63.064 61.300 0.001 0.000 1.347 280 I CB -0.771 37.212 38.000 -0.029 0.000 1.044 280 I HN -0.070 nan 8.210 nan 0.000 0.408 281 A N -0.441 122.413 122.820 0.057 0.000 2.014 281 A HA -0.233 4.008 4.320 -0.132 0.000 0.218 281 A C 2.291 179.961 177.584 0.143 0.000 1.163 281 A CA 1.280 53.368 52.037 0.084 0.000 0.652 281 A CB -0.918 18.159 19.000 0.128 0.000 0.808 281 A HN 0.558 nan 8.150 nan 0.000 0.449 282 H N 0.996 120.129 119.070 0.104 0.000 2.299 282 H HA -0.141 4.338 4.556 -0.129 0.000 0.302 282 H C 2.227 177.660 175.328 0.174 0.000 1.078 282 H CA 2.482 58.625 56.048 0.159 0.000 1.323 282 H CB -0.359 29.495 29.762 0.155 0.000 1.381 282 H HN 0.532 nan 8.280 nan 0.000 0.498 283 T N -1.059 113.464 114.554 -0.051 0.000 2.788 283 T HA -0.134 4.137 4.350 -0.132 0.000 0.268 283 T C 2.370 177.043 174.700 -0.044 0.000 1.044 283 T CA 1.544 63.546 62.100 -0.163 0.000 1.139 283 T CB -0.476 68.310 68.868 -0.136 0.000 0.867 283 T HN 0.259 nan 8.240 nan 0.000 0.454 284 M N 1.203 120.790 119.600 -0.022 0.000 2.099 284 M HA 0.109 4.510 4.480 -0.132 0.000 0.262 284 M C 2.902 179.373 176.300 0.285 0.000 1.067 284 M CA 1.901 57.198 55.300 -0.004 0.000 1.124 284 M CB -0.433 31.968 32.600 -0.332 0.000 1.353 284 M HN 0.485 nan 8.290 nan 0.000 0.410 285 A N -0.989 122.001 122.820 0.283 0.000 2.072 285 A HA -0.084 4.157 4.320 -0.132 0.000 0.216 285 A C 0.545 178.223 177.584 0.157 0.000 1.156 285 A CA -0.253 51.939 52.037 0.258 0.000 0.701 285 A CB -0.740 18.369 19.000 0.182 0.000 0.816 285 A HN 0.636 nan 8.150 nan 0.000 0.458 286 W N 2.331 123.584 121.300 -0.078 0.000 2.571 286 W HA 0.017 4.619 4.660 -0.096 0.000 0.334 286 W C -1.603 174.919 176.519 0.006 0.000 1.141 286 W CA -0.053 57.234 57.345 -0.097 0.000 1.299 286 W CB 0.663 30.006 29.460 -0.194 0.000 1.154 286 W HN 0.147 nan 8.180 nan 0.000 0.563 287 P HA -0.025 nan 4.420 nan 0.000 0.255 287 P C -0.556 176.569 177.300 -0.292 0.000 1.357 287 P CA 0.643 63.206 63.100 -0.896 0.000 0.839 287 P CB 0.049 31.165 31.700 -0.974 0.000 1.356 288 N N 0.643 119.260 118.700 -0.139 0.000 2.823 288 N HA 0.403 5.064 4.740 -0.132 0.000 0.324 288 N C 0.354 175.877 175.510 0.022 0.000 1.336 288 N CA -0.575 52.438 53.050 -0.061 0.000 0.861 288 N CB 1.010 39.437 38.487 -0.099 0.000 1.157 288 N HN -0.105 nan 8.380 nan 0.000 0.585 289 R N -0.136 120.378 120.500 0.025 0.000 2.888 289 R HA 0.714 4.975 4.340 -0.132 0.000 0.264 289 R C -0.619 175.716 176.300 0.057 0.000 1.045 289 R CA -0.763 55.387 56.100 0.082 0.000 0.962 289 R CB 1.427 31.790 30.300 0.104 0.000 1.210 289 R HN 0.523 nan 8.270 nan 0.000 0.479 290 V N -1.741 118.246 119.914 0.120 0.000 3.202 290 V HA 0.584 4.624 4.120 -0.132 0.000 0.306 290 V C -0.932 175.259 176.094 0.161 0.000 1.283 290 V CA -1.333 61.058 62.300 0.151 0.000 1.065 290 V CB 2.231 34.212 31.823 0.264 0.000 1.079 290 V HN 0.666 nan 8.190 nan 0.000 0.448 291 N N 0.934 119.734 118.700 0.167 0.000 2.518 291 N HA 0.566 5.227 4.740 -0.132 0.000 0.283 291 N C 0.825 176.439 175.510 0.173 0.000 1.119 291 N CA 0.065 53.196 53.050 0.135 0.000 0.983 291 N CB 1.633 40.174 38.487 0.090 0.000 1.139 291 N HN 0.898 nan 8.380 nan 0.000 0.465 292 S N -0.100 115.691 115.700 0.152 0.000 2.497 292 S HA 0.283 4.674 4.470 -0.132 0.000 0.218 292 S C 1.370 176.093 174.600 0.205 0.000 1.023 292 S CA 0.172 58.476 58.200 0.173 0.000 0.913 292 S CB 0.199 63.480 63.200 0.134 0.000 0.800 292 S HN 0.847 nan 8.310 nan 0.000 0.505 293 G N 0.782 109.657 108.800 0.125 0.000 2.163 293 G HA2 -0.189 3.692 3.960 -0.132 0.000 0.213 293 G HA3 -0.189 3.692 3.960 -0.132 0.000 0.213 293 G C -0.052 174.891 174.900 0.073 0.000 0.991 293 G CA -0.145 44.998 45.100 0.072 0.000 0.653 293 G HN 0.569 nan 8.290 nan 0.000 0.518 294 V N 1.540 121.502 119.914 0.079 0.000 2.649 294 V HA 0.401 4.442 4.120 -0.132 0.000 0.292 294 V C 1.139 177.265 176.094 0.053 0.000 1.055 294 V CA -0.131 62.210 62.300 0.068 0.000 1.023 294 V CB 1.630 33.499 31.823 0.076 0.000 0.992 294 V HN 0.529 nan 8.190 nan 0.000 0.480 295 K N 5.774 126.200 120.400 0.043 0.000 2.484 295 K HA 0.119 4.360 4.320 -0.132 0.000 0.280 295 K C -2.409 174.213 176.600 0.037 0.000 1.013 295 K CA -0.843 55.464 56.287 0.034 0.000 1.029 295 K CB 0.376 32.890 32.500 0.024 0.000 0.902 295 K HN 0.392 nan 8.250 nan 0.000 0.481 296 P HA -0.029 nan 4.420 nan 0.000 0.271 296 P C -0.536 176.784 177.300 0.034 0.000 1.220 296 P CA -0.244 62.887 63.100 0.053 0.000 0.768 296 P CB 0.526 32.263 31.700 0.062 0.000 0.848 297 L N 3.603 124.835 121.223 0.016 0.000 2.559 297 L HA -0.027 4.234 4.340 -0.132 0.000 0.274 297 L C 0.600 177.434 176.870 -0.060 0.000 1.205 297 L CA 0.701 55.481 54.840 -0.099 0.000 0.907 297 L CB 0.131 42.037 42.059 -0.255 0.000 1.153 297 L HN 0.397 nan 8.230 nan 0.000 0.490 298 D N 4.883 125.231 120.400 -0.087 0.000 2.456 298 D HA 0.050 4.611 4.640 -0.132 0.000 0.219 298 D C 0.734 177.011 176.300 -0.038 0.000 1.126 298 D CA -0.293 53.708 54.000 0.002 0.000 0.890 298 D CB 0.559 41.360 40.800 0.001 0.000 1.025 298 D HN 0.341 nan 8.370 nan 0.000 0.511 299 F N 1.203 121.160 119.950 0.011 0.000 2.641 299 F HA -0.109 4.338 4.527 -0.133 0.000 0.298 299 F C 2.358 178.163 175.800 0.009 0.000 1.146 299 F CA 0.296 58.302 58.000 0.010 0.000 1.464 299 F CB -0.004 39.001 39.000 0.009 0.000 1.101 299 F HN 0.470 nan 8.300 nan 0.000 0.585 300 C N -0.574 118.816 119.300 0.150 0.000 2.492 300 C HA -0.025 4.355 4.460 -0.132 0.000 0.279 300 C C 1.652 176.670 174.990 0.047 0.000 1.335 300 C CA 0.178 59.252 59.018 0.092 0.000 1.734 300 C CB -0.749 27.034 27.740 0.073 0.000 2.027 300 C HN 0.207 nan 8.230 nan 0.000 0.496 301 K N 0.883 121.296 120.400 0.022 0.000 3.173 301 K HA 0.338 4.579 4.320 -0.132 0.000 0.255 301 K C -0.772 175.813 176.600 -0.025 0.000 1.235 301 K CA -0.032 56.254 56.287 -0.001 0.000 1.250 301 K CB -0.031 32.465 32.500 -0.006 0.000 1.382 301 K HN 0.234 nan 8.250 nan 0.000 0.421 302 L N -0.220 120.992 121.223 -0.019 0.000 2.286 302 L HA 0.356 4.617 4.340 -0.132 0.000 0.265 302 L C 0.148 177.006 176.870 -0.020 0.000 1.012 302 L CA -0.499 54.317 54.840 -0.039 0.000 0.818 302 L CB 1.927 43.955 42.059 -0.051 0.000 1.337 302 L HN -0.028 nan 8.230 nan 0.000 0.438 303 S N 0.215 115.896 115.700 -0.032 0.000 2.578 303 S HA 0.731 5.122 4.470 -0.132 0.000 0.283 303 S C -0.188 174.400 174.600 -0.020 0.000 1.195 303 S CA -0.646 57.535 58.200 -0.031 0.000 1.050 303 S CB 1.466 64.634 63.200 -0.053 0.000 1.012 303 S HN 0.769 nan 8.310 nan 0.000 0.511 304 A N 2.671 125.483 122.820 -0.014 0.000 2.587 304 A HA 0.216 4.457 4.320 -0.132 0.000 0.233 304 A C -0.113 177.456 177.584 -0.025 0.000 1.049 304 A CA 0.132 52.167 52.037 -0.003 0.000 0.754 304 A CB -0.420 18.577 19.000 -0.005 0.000 0.977 304 A HN 0.793 nan 8.150 nan 0.000 0.509 305 L N 2.933 124.153 121.223 -0.006 0.000 2.264 305 L HA 0.473 4.734 4.340 -0.132 0.000 0.289 305 L C 0.648 177.373 176.870 -0.242 0.000 1.044 305 L CA -0.347 54.457 54.840 -0.060 0.000 0.807 305 L CB 0.999 43.084 42.059 0.044 0.000 1.192 305 L HN 0.897 nan 8.230 nan 0.000 0.425 306 T N -0.866 113.449 114.554 -0.399 0.000 2.924 306 T HA 0.800 5.071 4.350 -0.132 0.000 0.291 306 T C -0.648 173.599 174.700 -0.755 0.000 1.045 306 T CA -0.658 61.189 62.100 -0.422 0.000 1.015 306 T CB 1.856 70.629 68.868 -0.158 0.000 1.103 306 T HN 0.175 nan 8.240 nan 0.000 0.496 307 F N -0.230 119.781 119.950 0.102 0.000 2.613 307 F HA 0.883 5.331 4.527 -0.132 0.000 0.314 307 F C 0.093 175.920 175.800 0.045 0.000 1.075 307 F CA -0.998 57.053 58.000 0.085 0.000 0.945 307 F CB 2.218 41.244 39.000 0.043 0.000 1.310 307 F HN 1.095 nan 8.300 nan 0.000 0.467 308 A N 0.560 123.508 122.820 0.214 0.000 2.608 308 A HA 0.835 5.076 4.320 -0.132 0.000 0.292 308 A C -1.494 176.136 177.584 0.077 0.000 1.066 308 A CA -0.541 51.566 52.037 0.116 0.000 0.676 308 A CB 0.731 19.776 19.000 0.075 0.000 1.277 308 A HN 1.335 nan 8.150 nan 0.000 0.413 309 A N 1.822 124.663 122.820 0.035 0.000 2.407 309 A HA 0.698 4.939 4.320 -0.132 0.000 0.248 309 A C -2.145 175.410 177.584 -0.049 0.000 1.082 309 A CA -1.008 51.020 52.037 -0.015 0.000 0.785 309 A CB -0.458 18.522 19.000 -0.034 0.000 1.020 309 A HN 0.612 nan 8.150 nan 0.000 0.489 310 P HA 0.239 nan 4.420 nan 0.000 0.284 310 P C -1.291 175.845 177.300 -0.274 0.000 1.253 310 P CA -0.242 62.776 63.100 -0.137 0.000 0.800 310 P CB 1.168 32.741 31.700 -0.211 0.000 0.961 311 D N 1.456 121.828 120.400 -0.048 0.000 2.317 311 D HA 0.101 4.662 4.640 -0.132 0.000 0.234 311 D C 0.475 176.744 176.300 -0.051 0.000 1.112 311 D CA -0.505 53.431 54.000 -0.106 0.000 0.840 311 D CB 0.143 40.919 40.800 -0.040 0.000 1.078 311 D HN 0.273 nan 8.370 nan 0.000 0.486 312 Y N 1.509 121.865 120.300 0.093 0.000 2.574 312 Y HA -0.073 4.397 4.550 -0.132 0.000 0.294 312 Y C 1.523 177.441 175.900 0.030 0.000 1.142 312 Y CA 0.099 58.245 58.100 0.076 0.000 1.314 312 Y CB 0.419 38.902 38.460 0.038 0.000 0.991 312 Y HN 0.414 nan 8.280 nan 0.000 0.555 313 D N -0.210 120.255 120.400 0.109 0.000 2.289 313 D HA -0.081 4.480 4.640 -0.132 0.000 0.207 313 D C 1.999 178.284 176.300 -0.026 0.000 0.966 313 D CA 0.687 54.712 54.000 0.041 0.000 0.868 313 D CB -0.030 40.779 40.800 0.015 0.000 0.943 313 D HN 0.353 nan 8.370 nan 0.000 0.514 314 R N -0.285 120.150 120.500 -0.107 0.000 2.156 314 R HA -0.017 4.244 4.340 -0.132 0.000 0.207 314 R C 0.001 176.033 176.300 -0.446 0.000 1.040 314 R CA 0.431 56.320 56.100 -0.352 0.000 1.013 314 R CB 0.388 30.331 30.300 -0.595 0.000 0.931 314 R HN 0.075 nan 8.270 nan 0.000 0.465 315 Y N -0.355 120.011 120.300 0.110 0.000 2.748 315 Y HA 0.378 4.849 4.550 -0.131 0.000 0.359 315 Y C -2.098 173.890 175.900 0.146 0.000 1.030 315 Y CA -2.433 55.741 58.100 0.124 0.000 1.169 315 Y CB 1.805 40.336 38.460 0.118 0.000 1.127 315 Y HN 0.080 nan 8.280 nan 0.000 0.644 316 P HA -0.113 nan 4.420 nan 0.000 0.219 316 P C 1.101 178.436 177.300 0.057 0.000 1.150 316 P CA 1.263 64.421 63.100 0.098 0.000 0.814 316 P CB 0.331 32.051 31.700 0.034 0.000 0.787 317 C N -1.223 118.119 119.300 0.070 0.000 2.419 317 C HA -0.048 4.333 4.460 -0.132 0.000 0.281 317 C C 2.614 177.624 174.990 0.034 0.000 1.336 317 C CA 0.456 59.495 59.018 0.035 0.000 1.770 317 C CB -1.902 25.859 27.740 0.034 0.000 1.929 317 C HN 0.233 nan 8.230 nan 0.000 0.509 318 L N 0.633 121.908 121.223 0.085 0.000 2.044 318 L HA -0.103 4.158 4.340 -0.132 0.000 0.205 318 L C 2.629 179.429 176.870 -0.118 0.000 1.075 318 L CA 1.514 56.384 54.840 0.050 0.000 0.747 318 L CB -0.394 41.788 42.059 0.204 0.000 0.903 318 L HN 0.163 nan 8.230 nan 0.000 0.435 319 K N 0.377 120.656 120.400 -0.202 0.000 2.026 319 K HA -0.196 4.045 4.320 -0.132 0.000 0.208 319 K C 2.000 178.446 176.600 -0.258 0.000 1.048 319 K CA 1.517 57.515 56.287 -0.481 0.000 0.929 319 K CB -0.643 31.550 32.500 -0.512 0.000 0.713 319 K HN 0.247 nan 8.250 nan 0.000 0.439 320 L N -0.079 121.064 121.223 -0.133 0.000 1.990 320 L HA -0.243 4.018 4.340 -0.132 0.000 0.213 320 L C 2.171 179.006 176.870 -0.059 0.000 1.072 320 L CA 1.867 56.660 54.840 -0.078 0.000 0.755 320 L CB -0.607 41.428 42.059 -0.040 0.000 0.889 320 L HN 0.345 nan 8.230 nan 0.000 0.432 321 A N -0.587 122.205 122.820 -0.047 0.000 1.933 321 A HA -0.263 3.978 4.320 -0.132 0.000 0.218 321 A C 2.171 179.756 177.584 0.001 0.000 1.175 321 A CA 2.023 54.065 52.037 0.009 0.000 0.628 321 A CB -0.479 18.541 19.000 0.033 0.000 0.814 321 A HN 0.528 nan 8.150 nan 0.000 0.444 322 M N -1.069 118.413 119.600 -0.196 0.000 2.175 322 M HA -0.137 4.264 4.480 -0.132 0.000 0.264 322 M C 1.980 178.240 176.300 -0.066 0.000 1.063 322 M CA 1.581 56.678 55.300 -0.338 0.000 1.119 322 M CB -0.365 31.849 32.600 -0.643 0.000 1.377 322 M HN 0.487 nan 8.290 nan 0.000 0.415 323 E N 0.564 120.717 120.200 -0.079 0.000 2.076 323 E HA -0.065 4.206 4.350 -0.132 0.000 0.190 323 E C 2.111 178.731 176.600 0.033 0.000 0.979 323 E CA 1.033 57.417 56.400 -0.026 0.000 0.807 323 E CB -0.142 29.521 29.700 -0.061 0.000 0.761 323 E HN 0.473 nan 8.360 nan 0.000 0.454 324 A N 0.818 123.662 122.820 0.039 0.000 2.019 324 A HA -0.183 4.058 4.320 -0.132 0.000 0.219 324 A C 1.905 179.536 177.584 0.077 0.000 1.164 324 A CA 0.909 52.975 52.037 0.048 0.000 0.644 324 A CB -0.651 18.376 19.000 0.046 0.000 0.805 324 A HN 0.322 nan 8.150 nan 0.000 0.449 325 F N 0.708 120.680 119.950 0.037 0.000 2.146 325 F HA -0.110 4.337 4.527 -0.133 0.000 0.298 325 F C 2.232 178.034 175.800 0.004 0.000 1.096 325 F CA 1.813 59.839 58.000 0.043 0.000 1.275 325 F CB 0.082 39.134 39.000 0.087 0.000 1.008 325 F HN 0.190 nan 8.300 nan 0.000 0.480 326 E N 0.233 120.555 120.200 0.202 0.000 2.153 326 E HA -0.229 4.042 4.350 -0.132 0.000 0.194 326 E C 2.043 178.648 176.600 0.008 0.000 0.988 326 E CA 1.200 57.666 56.400 0.111 0.000 0.811 326 E CB -0.508 29.251 29.700 0.097 0.000 0.746 326 E HN 0.616 nan 8.360 nan 0.000 0.466 327 Q N -0.328 119.469 119.800 -0.006 0.000 2.435 327 Q HA 0.148 4.409 4.340 -0.132 0.000 0.207 327 Q C 0.479 176.452 176.000 -0.046 0.000 0.956 327 Q CA 0.588 56.378 55.803 -0.021 0.000 0.917 327 Q CB 0.480 29.212 28.738 -0.011 0.000 0.997 327 Q HN 0.241 nan 8.270 nan 0.000 0.497 328 G N -0.313 108.429 108.800 -0.097 0.000 2.539 328 G HA2 -0.163 3.718 3.960 -0.132 0.000 0.686 328 G HA3 -0.163 3.718 3.960 -0.132 0.000 0.686 328 G C -0.347 174.504 174.900 -0.082 0.000 1.258 328 G CA -0.824 44.221 45.100 -0.092 0.000 0.846 328 G HN -0.073 nan 8.290 nan 0.000 0.647 329 Q N -0.257 119.514 119.800 -0.050 0.000 2.443 329 Q HA -0.044 4.217 4.340 -0.132 0.000 0.213 329 Q C 2.780 178.753 176.000 -0.044 0.000 0.982 329 Q CA 2.137 57.916 55.803 -0.039 0.000 0.894 329 Q CB -0.390 28.312 28.738 -0.060 0.000 0.947 329 Q HN 1.095 nan 8.270 nan 0.000 0.480 330 A N 0.078 122.875 122.820 -0.039 0.000 1.930 330 A HA 0.085 4.326 4.320 -0.132 0.000 0.215 330 A C 2.200 179.769 177.584 -0.025 0.000 1.176 330 A CA 1.328 53.346 52.037 -0.032 0.000 0.632 330 A CB -0.305 18.679 19.000 -0.027 0.000 0.819 330 A HN 0.329 nan 8.150 nan 0.000 0.445 331 A N -0.195 122.611 122.820 -0.023 0.000 1.930 331 A HA -0.010 4.231 4.320 -0.132 0.000 0.215 331 A C 2.381 179.964 177.584 -0.002 0.000 1.176 331 A CA 2.150 54.179 52.037 -0.014 0.000 0.632 331 A CB -1.137 17.854 19.000 -0.014 0.000 0.819 331 A HN 0.675 nan 8.150 nan 0.000 0.445 332 T N -3.516 111.038 114.554 0.001 0.000 2.951 332 T HA -0.082 4.189 4.350 -0.132 0.000 0.268 332 T C 1.677 176.385 174.700 0.014 0.000 1.073 332 T CA 1.877 63.995 62.100 0.030 0.000 1.134 332 T CB -0.745 68.165 68.868 0.069 0.000 0.884 332 T HN 0.267 nan 8.240 nan 0.000 0.479 333 T N 1.661 116.209 114.554 -0.011 0.000 2.951 333 T HA 0.296 4.567 4.350 -0.132 0.000 0.268 333 T C 2.340 177.031 174.700 -0.014 0.000 1.073 333 T CA 0.867 62.953 62.100 -0.024 0.000 1.134 333 T CB -0.442 68.400 68.868 -0.042 0.000 0.884 333 T HN 0.594 nan 8.240 nan 0.000 0.479 334 A N 0.833 123.647 122.820 -0.010 0.000 1.975 334 A HA 0.279 4.520 4.320 -0.132 0.000 0.215 334 A C 2.208 179.791 177.584 -0.001 0.000 1.170 334 A CA 0.434 52.467 52.037 -0.007 0.000 0.656 334 A CB -0.588 18.407 19.000 -0.008 0.000 0.821 334 A HN 0.419 nan 8.150 nan 0.000 0.449 335 L N -0.092 121.134 121.223 0.005 0.000 2.027 335 L HA -0.204 4.057 4.340 -0.132 0.000 0.206 335 L C 2.462 179.339 176.870 0.012 0.000 1.074 335 L CA 2.137 56.983 54.840 0.010 0.000 0.745 335 L CB -0.387 41.685 42.059 0.022 0.000 0.898 335 L HN 0.580 nan 8.230 nan 0.000 0.433 336 N N -0.094 118.615 118.700 0.015 0.000 2.120 336 N HA -0.164 4.497 4.740 -0.132 0.000 0.188 336 N C 1.707 177.223 175.510 0.009 0.000 1.024 336 N CA 1.635 54.694 53.050 0.015 0.000 0.852 336 N CB -0.023 38.470 38.487 0.011 0.000 1.003 336 N HN 0.362 nan 8.380 nan 0.000 0.424 337 A N 0.606 123.427 122.820 0.002 0.000 1.835 337 A HA 0.052 4.293 4.320 -0.132 0.000 0.215 337 A C 2.405 179.992 177.584 0.005 0.000 1.199 337 A CA 2.100 54.137 52.037 0.001 0.000 0.615 337 A CB -1.568 17.430 19.000 -0.004 0.000 0.838 337 A HN 0.437 nan 8.150 nan 0.000 0.444 338 A N -0.092 122.730 122.820 0.003 0.000 1.948 338 A HA -0.268 3.973 4.320 -0.132 0.000 0.220 338 A C 1.934 179.522 177.584 0.006 0.000 1.177 338 A CA 2.362 54.401 52.037 0.003 0.000 0.636 338 A CB -0.881 18.118 19.000 -0.002 0.000 0.815 338 A HN 0.675 nan 8.150 nan 0.000 0.449 339 N N -0.280 118.424 118.700 0.007 0.000 2.331 339 N HA -0.112 4.549 4.740 -0.132 0.000 0.180 339 N C 1.621 177.145 175.510 0.023 0.000 1.019 339 N CA 1.350 54.406 53.050 0.009 0.000 0.881 339 N CB -0.144 38.348 38.487 0.009 0.000 0.972 339 N HN 0.591 nan 8.380 nan 0.000 0.435 340 E N -0.103 120.111 120.200 0.023 0.000 2.152 340 E HA -0.114 4.157 4.350 -0.132 0.000 0.192 340 E C 1.474 178.095 176.600 0.035 0.000 0.983 340 E CA 0.588 57.006 56.400 0.030 0.000 0.818 340 E CB 0.119 29.833 29.700 0.022 0.000 0.758 340 E HN 0.457 nan 8.360 nan 0.000 0.467 341 I N 1.683 122.270 120.570 0.027 0.000 2.233 341 I HA -0.182 3.908 4.170 -0.132 0.000 0.243 341 I C 2.897 179.038 176.117 0.040 0.000 1.093 341 I CA 1.722 63.038 61.300 0.028 0.000 1.380 341 I CB -1.666 36.345 38.000 0.018 0.000 1.067 341 I HN 0.176 nan 8.210 nan 0.000 0.413 342 T N -0.707 113.869 114.554 0.037 0.000 2.777 342 T HA -0.078 4.193 4.350 -0.132 0.000 0.266 342 T C 2.052 176.813 174.700 0.102 0.000 1.040 342 T CA 1.227 63.355 62.100 0.048 0.000 1.141 342 T CB -1.051 67.822 68.868 0.009 0.000 0.868 342 T HN 0.069 nan 8.240 nan 0.000 0.444 343 V N 2.518 122.491 119.914 0.099 0.000 2.287 343 V HA -0.132 3.909 4.120 -0.132 0.000 0.248 343 V C 3.298 179.529 176.094 0.227 0.000 1.053 343 V CA 1.884 64.295 62.300 0.185 0.000 1.027 343 V CB -1.484 30.419 31.823 0.134 0.000 0.646 343 V HN 0.717 nan 8.190 nan 0.000 0.447 344 A N -0.384 122.511 122.820 0.125 0.000 1.972 344 A HA -0.076 4.165 4.320 -0.132 0.000 0.219 344 A C 2.382 180.004 177.584 0.063 0.000 1.169 344 A CA 1.998 54.084 52.037 0.082 0.000 0.635 344 A CB -0.645 18.386 19.000 0.051 0.000 0.810 344 A HN 0.583 nan 8.150 nan 0.000 0.446 345 A N -0.752 122.118 122.820 0.083 0.000 1.873 345 A HA 0.012 4.253 4.320 -0.132 0.000 0.215 345 A C 2.025 179.656 177.584 0.079 0.000 1.186 345 A CA 1.540 53.616 52.037 0.065 0.000 0.616 345 A CB -0.762 18.279 19.000 0.068 0.000 0.823 345 A HN 0.838 nan 8.150 nan 0.000 0.442 346 F N 0.790 120.757 119.950 0.028 0.000 2.126 346 F HA -0.139 4.309 4.527 -0.132 0.000 0.299 346 F C 1.725 177.568 175.800 0.073 0.000 1.096 346 F CA 1.681 59.712 58.000 0.052 0.000 1.255 346 F CB -0.413 38.623 39.000 0.060 0.000 0.997 346 F HN 0.125 nan 8.300 nan 0.000 0.479 347 L N 0.035 121.068 121.223 -0.317 0.000 2.201 347 L HA -0.123 4.138 4.340 -0.132 0.000 0.212 347 L C 2.590 179.320 176.870 -0.233 0.000 1.105 347 L CA 1.064 55.692 54.840 -0.354 0.000 0.775 347 L CB -0.893 41.124 42.059 -0.070 0.000 0.913 347 L HN 0.336 nan 8.230 nan 0.000 0.440 348 A N -1.382 121.356 122.820 -0.137 0.000 2.195 348 A HA 0.012 4.253 4.320 -0.132 0.000 0.210 348 A C 0.916 178.446 177.584 -0.089 0.000 1.165 348 A CA 0.089 52.075 52.037 -0.086 0.000 0.806 348 A CB 0.109 19.085 19.000 -0.039 0.000 0.847 348 A HN 0.509 nan 8.150 nan 0.000 0.482 349 Q N -1.615 118.116 119.800 -0.116 0.000 2.404 349 Q HA -0.186 4.075 4.340 -0.132 0.000 0.281 349 Q C 0.105 176.092 176.000 -0.021 0.000 1.269 349 Q CA 0.867 56.623 55.803 -0.078 0.000 0.751 349 Q CB -2.178 26.517 28.738 -0.071 0.000 1.153 349 Q HN 0.841 nan 8.270 nan 0.000 0.419 350 Q N -0.142 119.659 119.800 0.001 0.000 2.280 350 Q HA 0.328 4.588 4.340 -0.132 0.000 0.228 350 Q C 0.818 176.842 176.000 0.040 0.000 0.857 350 Q CA 0.843 56.657 55.803 0.018 0.000 0.939 350 Q CB 0.917 29.665 28.738 0.017 0.000 1.114 350 Q HN 0.648 nan 8.270 nan 0.000 0.514 351 I N -3.152 117.461 120.570 0.072 0.000 3.102 351 I HA 0.512 4.603 4.170 -0.132 0.000 0.310 351 I C -1.122 175.105 176.117 0.183 0.000 1.246 351 I CA -1.577 59.784 61.300 0.102 0.000 0.979 351 I CB 1.939 39.997 38.000 0.095 0.000 1.267 351 I HN -0.228 nan 8.210 nan 0.000 0.451 352 R N 1.158 121.754 120.500 0.160 0.000 2.560 352 R HA 0.290 4.551 4.340 -0.132 0.000 0.270 352 R C 0.424 176.869 176.300 0.243 0.000 1.074 352 R CA -0.470 55.758 56.100 0.213 0.000 1.140 352 R CB 0.720 31.090 30.300 0.115 0.000 1.073 352 R HN 0.718 nan 8.270 nan 0.000 0.527 353 F N 1.353 121.389 119.950 0.145 0.000 2.154 353 F HA -0.267 4.181 4.527 -0.132 0.000 0.301 353 F C 2.371 178.044 175.800 -0.212 0.000 1.087 353 F CA 2.263 60.090 58.000 -0.287 0.000 1.274 353 F CB -0.267 38.548 39.000 -0.309 0.000 1.009 353 F HN 0.571 nan 8.300 nan 0.000 0.485 354 T N -1.212 113.256 114.554 -0.143 0.000 3.035 354 T HA -0.131 4.140 4.350 -0.132 0.000 0.268 354 T C 1.540 176.127 174.700 -0.188 0.000 1.109 354 T CA 1.553 63.546 62.100 -0.178 0.000 1.119 354 T CB -0.579 68.283 68.868 -0.011 0.000 0.900 354 T HN 0.307 nan 8.240 nan 0.000 0.503 355 D N 0.662 120.977 120.400 -0.141 0.000 2.317 355 D HA 0.097 4.658 4.640 -0.132 0.000 0.211 355 D C 1.957 178.185 176.300 -0.120 0.000 0.966 355 D CA 0.427 54.376 54.000 -0.086 0.000 0.876 355 D CB -0.026 40.767 40.800 -0.012 0.000 0.927 355 D HN 0.508 nan 8.370 nan 0.000 0.519 356 I N 1.232 121.665 120.570 -0.229 0.000 2.179 356 I HA -0.249 3.842 4.170 -0.132 0.000 0.242 356 I C 2.545 178.561 176.117 -0.168 0.000 1.088 356 I CA 1.003 62.179 61.300 -0.207 0.000 1.357 356 I CB -0.292 37.494 38.000 -0.356 0.000 1.051 356 I HN -0.076 nan 8.210 nan 0.000 0.409 357 A N 0.883 123.574 122.820 -0.214 0.000 1.877 357 A HA -0.129 4.112 4.320 -0.132 0.000 0.216 357 A C 2.557 180.093 177.584 -0.081 0.000 1.186 357 A CA 1.882 53.842 52.037 -0.130 0.000 0.620 357 A CB -0.842 18.083 19.000 -0.125 0.000 0.822 357 A HN 0.434 nan 8.150 nan 0.000 0.443 358 A N -0.433 122.339 122.820 -0.079 0.000 1.902 358 A HA 0.004 4.245 4.320 -0.132 0.000 0.217 358 A C 2.117 179.679 177.584 -0.037 0.000 1.181 358 A CA 1.450 53.457 52.037 -0.049 0.000 0.623 358 A CB -0.545 18.430 19.000 -0.042 0.000 0.818 358 A HN 0.462 nan 8.150 nan 0.000 0.443 359 L N -0.355 120.844 121.223 -0.040 0.000 2.313 359 L HA -0.097 4.164 4.340 -0.132 0.000 0.214 359 L C 2.014 178.870 176.870 -0.024 0.000 1.119 359 L CA 0.512 55.337 54.840 -0.025 0.000 0.809 359 L CB -0.463 41.585 42.059 -0.018 0.000 0.933 359 L HN 0.358 nan 8.230 nan 0.000 0.449 360 N N 0.124 118.804 118.700 -0.032 0.000 2.171 360 N HA -0.126 4.535 4.740 -0.132 0.000 0.184 360 N C 1.873 177.370 175.510 -0.021 0.000 1.021 360 N CA 0.879 53.914 53.050 -0.025 0.000 0.854 360 N CB -0.102 38.367 38.487 -0.030 0.000 0.994 360 N HN 0.264 nan 8.380 nan 0.000 0.426 361 L N 0.587 121.794 121.223 -0.026 0.000 2.017 361 L HA -0.156 4.105 4.340 -0.132 0.000 0.208 361 L C 2.049 178.908 176.870 -0.018 0.000 1.073 361 L CA 1.170 55.997 54.840 -0.022 0.000 0.745 361 L CB -0.303 41.741 42.059 -0.025 0.000 0.894 361 L HN 0.085 nan 8.230 nan 0.000 0.432 362 S N -0.609 115.081 115.700 -0.017 0.000 2.354 362 S HA -0.197 4.194 4.470 -0.132 0.000 0.219 362 S C 1.908 176.501 174.600 -0.011 0.000 1.035 362 S CA 1.535 59.727 58.200 -0.013 0.000 1.037 362 S CB -0.340 62.853 63.200 -0.012 0.000 0.956 362 S HN 0.333 nan 8.310 nan 0.000 0.428 363 V N 2.507 122.415 119.914 -0.010 0.000 2.313 363 V HA -0.217 3.824 4.120 -0.132 0.000 0.253 363 V C 2.295 178.384 176.094 -0.008 0.000 1.070 363 V CA 1.520 63.816 62.300 -0.008 0.000 1.057 363 V CB -0.719 31.100 31.823 -0.007 0.000 0.653 363 V HN 0.398 nan 8.190 nan 0.000 0.450 364 L N -0.504 120.713 121.223 -0.010 0.000 2.093 364 L HA -0.113 4.148 4.340 -0.132 0.000 0.208 364 L C 2.502 179.366 176.870 -0.010 0.000 1.085 364 L CA 1.832 56.667 54.840 -0.010 0.000 0.755 364 L CB -1.238 40.815 42.059 -0.010 0.000 0.904 364 L HN 0.516 nan 8.230 nan 0.000 0.435 365 E N 0.219 120.413 120.200 -0.010 0.000 2.015 365 E HA -0.152 4.119 4.350 -0.132 0.000 0.191 365 E C 0.791 177.386 176.600 -0.008 0.000 0.991 365 E CA 0.731 57.125 56.400 -0.010 0.000 0.802 365 E CB -0.026 29.668 29.700 -0.010 0.000 0.759 365 E HN 0.374 nan 8.360 nan 0.000 0.447 366 K N 0.915 121.310 120.400 -0.008 0.000 2.737 366 K HA 0.217 4.458 4.320 -0.132 0.000 0.251 366 K C -0.275 176.321 176.600 -0.007 0.000 1.280 366 K CA 0.169 56.452 56.287 -0.007 0.000 1.219 366 K CB -0.112 32.384 32.500 -0.006 0.000 1.587 366 K HN 0.099 nan 8.250 nan 0.000 0.279 367 M N 1.389 120.985 119.600 -0.007 0.000 2.528 367 M HA 0.066 4.467 4.480 -0.132 0.000 0.173 367 M C -2.151 174.145 176.300 -0.008 0.000 0.930 367 M CA -0.301 54.995 55.300 -0.007 0.000 0.802 367 M CB 1.227 33.823 32.600 -0.008 0.000 2.774 367 M HN 0.165 nan 8.290 nan 0.000 0.391 368 D N 4.508 124.903 120.400 -0.008 0.000 2.277 368 D HA 0.874 5.435 4.640 -0.132 0.000 0.250 368 D C -0.822 175.473 176.300 -0.009 0.000 1.032 368 D CA 0.136 54.131 54.000 -0.008 0.000 0.947 368 D CB 1.344 42.139 40.800 -0.007 0.000 1.159 368 D HN 0.617 nan 8.370 nan 0.000 0.460 369 M N -0.219 119.376 119.600 -0.010 0.000 3.231 369 M HA 0.344 4.745 4.480 -0.132 0.000 0.282 369 M C -1.562 174.731 176.300 -0.012 0.000 1.126 369 M CA -1.008 54.285 55.300 -0.011 0.000 0.820 369 M CB 0.677 33.269 32.600 -0.013 0.000 1.624 369 M HN 0.179 nan 8.290 nan 0.000 0.535 370 R N -0.279 120.214 120.500 -0.013 0.000 2.711 370 R HA 0.655 4.916 4.340 -0.132 0.000 0.284 370 R C -0.792 175.498 176.300 -0.017 0.000 0.968 370 R CA -0.486 55.606 56.100 -0.013 0.000 0.924 370 R CB 1.231 31.524 30.300 -0.011 0.000 1.162 370 R HN 0.755 nan 8.270 nan 0.000 0.465 371 E N 2.332 122.522 120.200 -0.017 0.000 2.467 371 E HA 0.059 4.330 4.350 -0.132 0.000 0.264 371 E C -1.787 174.797 176.600 -0.027 0.000 1.020 371 E CA -0.960 55.427 56.400 -0.022 0.000 0.945 371 E CB 0.290 29.980 29.700 -0.016 0.000 0.942 371 E HN 0.412 nan 8.360 nan 0.000 0.449 372 P HA 0.085 nan 4.420 nan 0.000 0.296 372 P C 0.068 177.345 177.300 -0.039 0.000 1.295 372 P CA -0.007 63.069 63.100 -0.041 0.000 0.754 372 P CB 0.436 32.102 31.700 -0.057 0.000 1.311 373 Q N -2.909 116.868 119.800 -0.038 0.000 1.560 373 Q HA 0.184 4.445 4.340 -0.132 0.000 0.150 373 Q C -1.372 174.611 176.000 -0.029 0.000 0.740 373 Q CA 0.162 55.945 55.803 -0.034 0.000 0.722 373 Q CB -0.155 28.568 28.738 -0.025 0.000 1.186 373 Q HN 0.666 nan 8.270 nan 0.000 0.354 374 C N -4.334 114.951 119.300 -0.026 0.000 3.275 374 C HA 0.518 4.899 4.460 -0.132 0.000 0.340 374 C C 1.551 176.538 174.990 -0.005 0.000 1.366 374 C CA -0.630 58.380 59.018 -0.013 0.000 1.227 374 C CB 0.279 28.011 27.740 -0.014 0.000 1.512 374 C HN -0.094 nan 8.230 nan 0.000 0.461 375 V N 1.326 121.251 119.914 0.017 0.000 2.453 375 V HA -0.206 3.835 4.120 -0.132 0.000 0.252 375 V C 1.981 178.074 176.094 -0.001 0.000 1.068 375 V CA 2.935 65.250 62.300 0.025 0.000 1.070 375 V CB -0.888 30.964 31.823 0.049 0.000 0.664 375 V HN 0.967 nan 8.190 nan 0.000 0.461 376 D N -0.377 120.020 120.400 -0.006 0.000 2.103 376 D HA -0.143 4.418 4.640 -0.132 0.000 0.199 376 D C 2.015 178.306 176.300 -0.016 0.000 0.978 376 D CA 1.215 55.209 54.000 -0.010 0.000 0.829 376 D CB -0.256 40.538 40.800 -0.010 0.000 0.981 376 D HN 0.396 nan 8.370 nan 0.000 0.464 377 D N 0.258 120.647 120.400 -0.019 0.000 2.158 377 D HA -0.134 4.427 4.640 -0.132 0.000 0.197 377 D C 2.163 178.446 176.300 -0.028 0.000 0.995 377 D CA 0.818 54.805 54.000 -0.023 0.000 0.846 377 D CB 0.041 40.825 40.800 -0.026 0.000 0.941 377 D HN 0.103 nan 8.370 nan 0.000 0.456 378 V N 1.454 121.347 119.914 -0.035 0.000 2.307 378 V HA -0.214 3.827 4.120 -0.132 0.000 0.245 378 V C 2.686 178.760 176.094 -0.034 0.000 1.045 378 V CA 1.055 63.328 62.300 -0.045 0.000 1.024 378 V CB -0.507 31.276 31.823 -0.066 0.000 0.651 378 V HN 0.187 nan 8.190 nan 0.000 0.449 379 L N 0.087 121.295 121.223 -0.026 0.000 2.079 379 L HA -0.181 4.080 4.340 -0.132 0.000 0.210 379 L C 2.704 179.564 176.870 -0.016 0.000 1.081 379 L CA 1.800 56.629 54.840 -0.019 0.000 0.752 379 L CB -0.721 41.330 42.059 -0.012 0.000 0.896 379 L HN 0.396 nan 8.230 nan 0.000 0.433 380 S N -0.177 115.513 115.700 -0.017 0.000 2.355 380 S HA -0.127 4.264 4.470 -0.132 0.000 0.222 380 S C 1.957 176.548 174.600 -0.015 0.000 1.031 380 S CA 1.291 59.482 58.200 -0.014 0.000 0.993 380 S CB -0.115 63.076 63.200 -0.014 0.000 0.859 380 S HN 0.190 nan 8.310 nan 0.000 0.453 381 V N 1.734 121.637 119.914 -0.019 0.000 2.490 381 V HA -0.132 3.909 4.120 -0.132 0.000 0.250 381 V C 2.248 178.332 176.094 -0.016 0.000 1.061 381 V CA 2.164 64.453 62.300 -0.018 0.000 1.064 381 V CB -0.978 30.831 31.823 -0.024 0.000 0.670 381 V HN 0.554 nan 8.190 nan 0.000 0.461 382 D N 0.715 121.104 120.400 -0.018 0.000 2.078 382 D HA -0.152 4.409 4.640 -0.132 0.000 0.193 382 D C 2.145 178.439 176.300 -0.010 0.000 0.990 382 D CA 1.611 55.602 54.000 -0.015 0.000 0.827 382 D CB -0.216 40.574 40.800 -0.018 0.000 0.975 382 D HN 0.343 nan 8.370 nan 0.000 0.451 383 A N -0.219 122.595 122.820 -0.010 0.000 2.019 383 A HA -0.186 4.055 4.320 -0.132 0.000 0.219 383 A C 2.014 179.594 177.584 -0.006 0.000 1.164 383 A CA 1.566 53.599 52.037 -0.007 0.000 0.644 383 A CB -0.643 18.353 19.000 -0.007 0.000 0.805 383 A HN 0.239 nan 8.150 nan 0.000 0.449 384 N N 0.196 118.892 118.700 -0.008 0.000 2.171 384 N HA 0.005 4.666 4.740 -0.132 0.000 0.184 384 N C 1.817 177.323 175.510 -0.006 0.000 1.021 384 N CA 1.547 54.593 53.050 -0.007 0.000 0.854 384 N CB -0.415 38.067 38.487 -0.009 0.000 0.994 384 N HN 0.424 nan 8.380 nan 0.000 0.426 385 A N 0.864 123.680 122.820 -0.007 0.000 1.929 385 A HA -0.022 4.219 4.320 -0.132 0.000 0.216 385 A C 2.062 179.645 177.584 -0.003 0.000 1.176 385 A CA 0.866 52.900 52.037 -0.005 0.000 0.628 385 A CB -0.268 18.728 19.000 -0.006 0.000 0.816 385 A HN 0.188 nan 8.150 nan 0.000 0.444 386 R N -0.709 119.790 120.500 -0.002 0.000 2.120 386 R HA -0.140 4.121 4.340 -0.132 0.000 0.234 386 R C 1.994 178.294 176.300 0.001 0.000 1.123 386 R CA 1.478 57.579 56.100 0.001 0.000 0.975 386 R CB -0.135 30.165 30.300 0.001 0.000 0.866 386 R HN 0.510 nan 8.270 nan 0.000 0.446 387 E N 0.227 120.426 120.200 -0.001 0.000 2.112 387 E HA -0.058 4.213 4.350 -0.132 0.000 0.190 387 E C 1.780 178.380 176.600 -0.000 0.000 0.979 387 E CA 0.627 57.027 56.400 -0.000 0.000 0.814 387 E CB 0.233 29.932 29.700 -0.002 0.000 0.762 387 E HN 0.025 nan 8.360 nan 0.000 0.460 388 V N 0.430 120.343 119.914 -0.002 0.000 2.667 388 V HA -0.115 3.926 4.120 -0.132 0.000 0.252 388 V C 2.116 178.209 176.094 -0.001 0.000 1.065 388 V CA 1.548 63.846 62.300 -0.002 0.000 1.083 388 V CB -0.577 31.244 31.823 -0.004 0.000 0.692 388 V HN 0.337 nan 8.190 nan 0.000 0.468 389 A N 0.067 122.887 122.820 0.000 0.000 1.911 389 A HA -0.054 4.187 4.320 -0.132 0.000 0.212 389 A C 2.374 179.961 177.584 0.005 0.000 1.189 389 A CA 1.091 53.130 52.037 0.002 0.000 0.639 389 A CB -0.427 18.575 19.000 0.003 0.000 0.839 389 A HN 0.388 nan 8.150 nan 0.000 0.449 390 R N -0.222 120.281 120.500 0.006 0.000 2.127 390 R HA -0.133 4.128 4.340 -0.132 0.000 0.238 390 R C 1.668 177.972 176.300 0.006 0.000 1.134 390 R CA 1.529 57.633 56.100 0.007 0.000 0.975 390 R CB -0.007 30.296 30.300 0.005 0.000 0.865 390 R HN 0.252 nan 8.270 nan 0.000 0.447 391 K N 0.082 120.484 120.400 0.004 0.000 2.137 391 K HA -0.036 4.205 4.320 -0.132 0.000 0.202 391 K C 1.815 178.417 176.600 0.003 0.000 1.052 391 K CA 0.741 57.030 56.287 0.003 0.000 0.961 391 K CB 0.014 32.514 32.500 0.001 0.000 0.741 391 K HN 0.197 nan 8.250 nan 0.000 0.452 392 E N 1.023 121.225 120.200 0.003 0.000 2.150 392 E HA -0.090 4.181 4.350 -0.132 0.000 0.193 392 E C 2.072 178.675 176.600 0.006 0.000 0.985 392 E CA 0.626 57.028 56.400 0.002 0.000 0.814 392 E CB -0.015 29.685 29.700 0.000 0.000 0.752 392 E HN -0.027 nan 8.360 nan 0.000 0.466 393 V N 1.232 121.151 119.914 0.009 0.000 2.343 393 V HA -0.255 3.786 4.120 -0.132 0.000 0.247 393 V C 2.446 178.548 176.094 0.012 0.000 1.051 393 V CA 1.484 63.792 62.300 0.014 0.000 1.036 393 V CB -0.475 31.359 31.823 0.018 0.000 0.654 393 V HN 0.269 nan 8.190 nan 0.000 0.451 394 M N -0.595 119.010 119.600 0.009 0.000 2.159 394 M HA -0.149 4.252 4.480 -0.132 0.000 0.263 394 M C 2.254 178.558 176.300 0.006 0.000 1.063 394 M CA 1.405 56.709 55.300 0.007 0.000 1.110 394 M CB -0.467 32.136 32.600 0.005 0.000 1.374 394 M HN 0.154 nan 8.290 nan 0.000 0.411 395 R N 0.974 121.478 120.500 0.005 0.000 2.369 395 R HA -0.039 4.222 4.340 -0.132 0.000 0.200 395 R C 0.961 177.265 176.300 0.006 0.000 1.046 395 R CA 0.735 56.838 56.100 0.004 0.000 1.057 395 R CB -0.178 30.124 30.300 0.003 0.000 0.888 395 R HN 0.466 nan 8.270 nan 0.000 0.474 396 L N -1.367 119.861 121.223 0.008 0.000 2.948 396 L HA 0.321 4.582 4.340 -0.132 0.000 0.259 396 L C 0.814 177.691 176.870 0.012 0.000 1.136 396 L CA 0.021 54.867 54.840 0.011 0.000 0.959 396 L CB 0.463 42.531 42.059 0.015 0.000 1.370 396 L HN -0.000 nan 8.230 nan 0.000 0.552 397 A N 0.000 122.827 122.820 0.011 0.000 2.254 397 A HA 0.000 4.241 4.320 -0.132 0.000 0.244 397 A CA 0.000 52.043 52.037 0.010 0.000 0.836 397 A CB 0.000 19.006 19.000 0.009 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486