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 1onn_1_A 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 K N 3.850 124.219 120.400 -0.052 0.000 2.258 2 K HA 0.484 4.791 4.320 -0.022 0.000 0.284 2 K C -0.719 175.948 176.600 0.111 0.000 1.051 2 K CA -0.185 56.128 56.287 0.043 0.000 0.923 2 K CB 0.969 33.525 32.500 0.094 0.000 1.046 2 K HN 0.735 nan 8.250 nan 0.000 0.474 3 Q N 3.354 123.215 119.800 0.101 0.000 2.293 3 Q HA 0.531 4.858 4.340 -0.022 0.000 0.261 3 Q C -0.113 175.947 176.000 0.099 0.000 0.960 3 Q CA -0.747 55.118 55.803 0.103 0.000 0.882 3 Q CB 1.473 30.256 28.738 0.075 0.000 1.275 3 Q HN 0.469 nan 8.270 nan 0.000 0.445 4 L N -1.427 119.853 121.223 0.095 0.000 2.283 4 L HA 0.819 5.145 4.340 -0.022 0.000 0.259 4 L C -0.420 176.465 176.870 0.025 0.000 1.027 4 L CA -1.020 53.854 54.840 0.057 0.000 0.828 4 L CB 2.108 44.199 42.059 0.053 0.000 1.380 4 L HN 0.243 nan 8.230 nan 0.000 0.425 5 T N 1.647 116.202 114.554 0.002 0.000 2.792 5 T HA 0.624 4.960 4.350 -0.022 0.000 0.280 5 T C -0.334 174.348 174.700 -0.031 0.000 0.990 5 T CA -0.157 61.935 62.100 -0.012 0.000 0.960 5 T CB 1.121 69.977 68.868 -0.022 0.000 0.939 5 T HN 0.388 nan 8.240 nan 0.000 0.439 6 I N 4.199 124.743 120.570 -0.043 0.000 2.312 6 I HA 0.347 4.504 4.170 -0.022 0.000 0.290 6 I C -0.349 175.742 176.117 -0.043 0.000 1.008 6 I CA -0.675 60.590 61.300 -0.058 0.000 1.226 6 I CB 1.057 39.001 38.000 -0.094 0.000 1.371 6 I HN 0.348 nan 8.210 nan 0.000 0.468 7 L N 6.569 127.769 121.223 -0.038 0.000 2.255 7 L HA 0.494 4.821 4.340 -0.022 0.000 0.289 7 L C 0.820 177.674 176.870 -0.027 0.000 1.046 7 L CA -0.335 54.488 54.840 -0.028 0.000 0.816 7 L CB 1.013 43.058 42.059 -0.023 0.000 1.197 7 L HN 0.963 nan 8.230 nan 0.000 0.427 8 G N 1.752 110.539 108.800 -0.022 0.000 2.325 8 G HA2 -0.264 3.683 3.960 -0.022 0.000 0.248 8 G HA3 -0.264 3.683 3.960 -0.022 0.000 0.248 8 G C 0.775 175.658 174.900 -0.029 0.000 1.108 8 G CA 0.291 45.379 45.100 -0.020 0.000 0.881 8 G HN 0.773 nan 8.290 nan 0.000 0.494 9 S N -1.107 114.574 115.700 -0.032 0.000 2.453 9 S HA -0.084 4.372 4.470 -0.022 0.000 0.231 9 S C 2.394 176.976 174.600 -0.030 0.000 1.005 9 S CA 2.126 60.298 58.200 -0.046 0.000 0.949 9 S CB -0.351 62.818 63.200 -0.053 0.000 0.774 9 S HN 1.511 nan 8.310 nan 0.000 0.510 10 T N -1.293 113.253 114.554 -0.014 0.000 3.014 10 T HA 0.315 4.652 4.350 -0.022 0.000 0.263 10 T C 1.293 175.991 174.700 -0.005 0.000 1.078 10 T CA 0.379 62.477 62.100 -0.004 0.000 1.135 10 T CB -0.887 67.984 68.868 0.004 0.000 0.895 10 T HN 0.463 nan 8.240 nan 0.000 0.480 11 G N 1.401 110.195 108.800 -0.009 0.000 2.631 11 G HA2 0.318 4.265 3.960 -0.022 0.000 0.271 11 G HA3 0.318 4.265 3.960 -0.022 0.000 0.271 11 G C 1.274 176.168 174.900 -0.011 0.000 1.302 11 G CA 0.173 45.268 45.100 -0.008 0.000 1.002 11 G HN 0.397 nan 8.290 nan 0.000 0.519 12 S N -0.511 115.183 115.700 -0.010 0.000 2.351 12 S HA -0.199 4.258 4.470 -0.022 0.000 0.220 12 S C 2.301 176.890 174.600 -0.019 0.000 1.035 12 S CA 1.704 59.898 58.200 -0.011 0.000 1.031 12 S CB -0.492 62.702 63.200 -0.010 0.000 0.928 12 S HN 0.341 nan 8.310 nan 0.000 0.433 13 I N 3.118 123.673 120.570 -0.024 0.000 2.264 13 I HA -0.024 4.133 4.170 -0.022 0.000 0.248 13 I C 2.865 178.953 176.117 -0.047 0.000 1.111 13 I CA 1.320 62.599 61.300 -0.034 0.000 1.382 13 I CB -1.072 36.907 38.000 -0.035 0.000 1.060 13 I HN 0.491 nan 8.210 nan 0.000 0.418 14 G N -0.331 108.442 108.800 -0.045 0.000 2.446 14 G HA2 -0.267 3.680 3.960 -0.022 0.000 0.217 14 G HA3 -0.267 3.680 3.960 -0.022 0.000 0.217 14 G C 1.681 176.538 174.900 -0.071 0.000 1.168 14 G CA 1.238 46.301 45.100 -0.062 0.000 0.771 14 G HN 0.473 nan 8.290 nan 0.000 0.551 15 C N 0.575 119.851 119.300 -0.040 0.000 2.457 15 C HA 0.069 4.516 4.460 -0.022 0.000 0.278 15 C C 3.371 178.347 174.990 -0.022 0.000 1.309 15 C CA 0.960 59.964 59.018 -0.023 0.000 1.735 15 C CB -0.807 26.936 27.740 0.005 0.000 1.992 15 C HN 0.398 nan 8.230 nan 0.000 0.493 16 S N 0.977 116.663 115.700 -0.024 0.000 2.356 16 S HA -0.168 4.289 4.470 -0.022 0.000 0.223 16 S C 1.936 176.508 174.600 -0.047 0.000 1.032 16 S CA 2.037 60.227 58.200 -0.018 0.000 1.005 16 S CB -0.617 62.572 63.200 -0.018 0.000 0.867 16 S HN 0.702 nan 8.310 nan 0.000 0.449 17 T N 3.033 117.536 114.554 -0.084 0.000 2.684 17 T HA -0.043 4.294 4.350 -0.022 0.000 0.267 17 T C 1.711 176.310 174.700 -0.169 0.000 1.036 17 T CA 1.125 63.143 62.100 -0.136 0.000 1.148 17 T CB -0.516 68.259 68.868 -0.155 0.000 0.863 17 T HN 0.263 nan 8.240 nan 0.000 0.436 18 L N 0.516 121.624 121.223 -0.192 0.000 2.265 18 L HA -0.107 4.220 4.340 -0.022 0.000 0.215 18 L C 2.363 179.224 176.870 -0.015 0.000 1.117 18 L CA 1.113 55.785 54.840 -0.279 0.000 0.782 18 L CB -0.482 41.356 42.059 -0.369 0.000 0.914 18 L HN 0.253 nan 8.230 nan 0.000 0.441 19 D N -0.517 119.890 120.400 0.011 0.000 2.117 19 D HA -0.145 4.482 4.640 -0.022 0.000 0.198 19 D C 2.187 178.536 176.300 0.082 0.000 0.982 19 D CA 0.832 54.873 54.000 0.069 0.000 0.828 19 D CB 0.256 41.106 40.800 0.083 0.000 0.967 19 D HN -0.024 nan 8.370 nan 0.000 0.464 20 V N -0.087 119.843 119.914 0.027 0.000 2.515 20 V HA -0.178 3.928 4.120 -0.022 0.000 0.250 20 V C 2.318 178.430 176.094 0.030 0.000 1.058 20 V CA 1.018 63.329 62.300 0.017 0.000 1.064 20 V CB -0.215 31.538 31.823 -0.117 0.000 0.675 20 V HN 0.160 nan 8.190 nan 0.000 0.461 21 V N -0.149 119.759 119.914 -0.010 0.000 2.453 21 V HA -0.192 3.915 4.120 -0.022 0.000 0.247 21 V C 2.491 178.743 176.094 0.263 0.000 1.048 21 V CA 1.981 64.361 62.300 0.135 0.000 1.049 21 V CB -0.820 31.032 31.823 0.048 0.000 0.672 21 V HN 0.465 nan 8.190 nan 0.000 0.457 22 R N -0.283 120.353 120.500 0.226 0.000 2.080 22 R HA -0.177 4.150 4.340 -0.022 0.000 0.236 22 R C 2.196 178.460 176.300 -0.059 0.000 1.137 22 R CA 1.775 57.925 56.100 0.083 0.000 0.943 22 R CB -0.245 30.002 30.300 -0.088 0.000 0.846 22 R HN 0.555 nan 8.270 nan 0.000 0.431 23 H N -0.561 118.600 119.070 0.151 0.000 2.533 23 H HA 0.159 4.702 4.556 -0.022 0.000 0.271 23 H C -0.022 175.394 175.328 0.147 0.000 1.000 23 H CA 0.366 56.487 56.048 0.121 0.000 1.149 23 H CB 0.254 30.078 29.762 0.103 0.000 1.375 23 H HN 0.236 nan 8.280 nan 0.000 0.582 24 N N 1.051 119.922 118.700 0.286 0.000 2.646 24 N HA 0.065 4.792 4.740 -0.022 0.000 0.303 24 N C -2.135 173.499 175.510 0.206 0.000 1.921 24 N CA -0.832 52.395 53.050 0.294 0.000 0.872 24 N CB 1.468 40.326 38.487 0.618 0.000 1.327 24 N HN 0.238 nan 8.380 nan 0.000 0.492 25 P HA -0.044 nan 4.420 nan 0.000 0.234 25 P C 0.270 177.547 177.300 -0.038 0.000 1.167 25 P CA 0.990 64.134 63.100 0.073 0.000 0.763 25 P CB 0.455 32.184 31.700 0.050 0.000 0.835 26 E N -1.424 118.659 120.200 -0.195 0.000 2.400 26 E HA -0.051 4.286 4.350 -0.022 0.000 0.195 26 E C 1.579 177.956 176.600 -0.372 0.000 1.012 26 E CA 0.778 56.997 56.400 -0.303 0.000 0.875 26 E CB -0.499 28.954 29.700 -0.411 0.000 0.859 26 E HN 0.456 nan 8.360 nan 0.000 0.498 27 H N -1.101 117.847 119.070 -0.204 0.000 2.615 27 H HA 0.280 4.824 4.556 -0.020 0.000 0.275 27 H C -0.083 174.739 175.328 -0.843 0.000 0.981 27 H CA 0.226 55.922 56.048 -0.586 0.000 1.252 27 H CB 0.350 29.568 29.762 -0.907 0.000 1.447 27 H HN 0.063 nan 8.280 nan 0.000 0.498 28 F N 0.641 120.684 119.950 0.156 0.000 2.546 28 F HA 0.571 5.084 4.527 -0.023 0.000 0.320 28 F C 0.359 176.214 175.800 0.090 0.000 1.076 28 F CA -1.088 56.978 58.000 0.111 0.000 0.928 28 F CB 2.155 41.216 39.000 0.101 0.000 1.189 28 F HN -0.228 nan 8.300 nan 0.000 0.465 29 R N 1.098 121.745 120.500 0.246 0.000 2.564 29 R HA 0.727 5.054 4.340 -0.022 0.000 0.284 29 R C -2.266 174.123 176.300 0.149 0.000 1.031 29 R CA -0.620 55.586 56.100 0.177 0.000 0.904 29 R CB 1.880 32.250 30.300 0.117 0.000 1.199 29 R HN 0.556 nan 8.270 nan 0.000 0.443 30 V N 5.266 125.261 119.914 0.134 0.000 2.432 30 V HA 0.161 4.268 4.120 -0.022 0.000 0.275 30 V C 0.797 176.947 176.094 0.094 0.000 1.043 30 V CA -0.338 62.007 62.300 0.073 0.000 0.925 30 V CB 1.358 33.182 31.823 0.001 0.000 0.985 30 V HN 0.757 nan 8.190 nan 0.000 0.466 31 V N 3.532 123.496 119.914 0.084 0.000 2.672 31 V HA 0.410 4.517 4.120 -0.022 0.000 0.242 31 V C 0.840 177.021 176.094 0.144 0.000 1.059 31 V CA 1.282 63.651 62.300 0.114 0.000 1.081 31 V CB 0.581 32.467 31.823 0.104 0.000 0.752 31 V HN 0.909 nan 8.190 nan 0.000 0.472 32 A N -0.039 122.838 122.820 0.095 0.000 2.486 32 A HA 0.793 5.100 4.320 -0.022 0.000 0.300 32 A C -1.371 176.240 177.584 0.045 0.000 1.048 32 A CA -0.387 51.712 52.037 0.103 0.000 0.696 32 A CB 1.504 20.543 19.000 0.064 0.000 1.278 32 A HN 0.208 nan 8.150 nan 0.000 0.405 33 L N 1.794 123.048 121.223 0.052 0.000 2.346 33 L HA 0.696 5.023 4.340 -0.022 0.000 0.276 33 L C -1.018 175.863 176.870 0.020 0.000 1.006 33 L CA -1.008 53.842 54.840 0.016 0.000 0.817 33 L CB 2.066 44.135 42.059 0.017 0.000 1.272 33 L HN 0.444 nan 8.230 nan 0.000 0.421 34 V N 2.256 122.170 119.914 0.001 0.000 2.483 34 V HA 0.839 4.946 4.120 -0.022 0.000 0.297 34 V C -0.055 176.038 176.094 -0.002 0.000 1.027 34 V CA -0.298 62.004 62.300 0.002 0.000 0.855 34 V CB 1.475 33.293 31.823 -0.008 0.000 0.995 34 V HN 0.937 nan 8.190 nan 0.000 0.424 35 A N 3.400 126.223 122.820 0.004 0.000 2.486 35 A HA 0.998 5.305 4.320 -0.022 0.000 0.277 35 A C 0.757 178.343 177.584 0.004 0.000 1.282 35 A CA 0.133 52.172 52.037 0.002 0.000 0.784 35 A CB 1.231 20.234 19.000 0.006 0.000 1.350 35 A HN 0.865 nan 8.150 nan 0.000 0.454 36 G N -0.780 108.022 108.800 0.004 0.000 2.571 36 G HA2 0.306 4.253 3.960 -0.022 0.000 0.225 36 G HA3 0.306 4.253 3.960 -0.022 0.000 0.225 36 G C 0.632 175.536 174.900 0.007 0.000 1.731 36 G CA 0.478 45.581 45.100 0.005 0.000 0.858 36 G HN 0.563 nan 8.290 nan 0.000 0.611 37 K N 0.161 120.565 120.400 0.007 0.000 2.438 37 K HA 0.155 4.462 4.320 -0.022 0.000 0.206 37 K C 0.160 176.765 176.600 0.009 0.000 1.081 37 K CA -0.350 55.941 56.287 0.008 0.000 1.053 37 K CB 0.663 33.167 32.500 0.007 0.000 0.908 37 K HN 0.138 nan 8.250 nan 0.000 0.556 38 N N 2.192 120.898 118.700 0.009 0.000 2.671 38 N HA 0.001 4.728 4.740 -0.022 0.000 0.274 38 N C 0.784 176.302 175.510 0.013 0.000 1.188 38 N CA 0.119 53.175 53.050 0.010 0.000 1.065 38 N CB 0.404 38.897 38.487 0.010 0.000 1.415 38 N HN -0.153 nan 8.380 nan 0.000 0.511 39 V N 2.374 122.295 119.914 0.013 0.000 2.295 39 V HA -0.240 3.867 4.120 -0.022 0.000 0.246 39 V C 2.133 178.237 176.094 0.017 0.000 1.049 39 V CA 1.976 64.284 62.300 0.015 0.000 1.024 39 V CB -0.952 30.878 31.823 0.013 0.000 0.648 39 V HN 0.569 nan 8.190 nan 0.000 0.447 40 T N 0.181 114.744 114.554 0.015 0.000 2.565 40 T HA -0.367 3.970 4.350 -0.022 0.000 0.265 40 T C 2.007 176.719 174.700 0.020 0.000 1.082 40 T CA 2.443 64.552 62.100 0.016 0.000 1.173 40 T CB -0.382 68.494 68.868 0.013 0.000 0.864 40 T HN 0.443 nan 8.240 nan 0.000 0.425 41 R N 0.066 120.579 120.500 0.021 0.000 2.148 41 R HA 0.009 4.336 4.340 -0.022 0.000 0.227 41 R C 2.424 178.746 176.300 0.036 0.000 1.103 41 R CA 1.130 57.247 56.100 0.028 0.000 0.983 41 R CB -0.287 30.028 30.300 0.024 0.000 0.874 41 R HN 0.282 nan 8.270 nan 0.000 0.451 42 M N 0.145 119.764 119.600 0.031 0.000 2.117 42 M HA -0.101 4.366 4.480 -0.022 0.000 0.262 42 M C 1.733 178.059 176.300 0.044 0.000 1.065 42 M CA 1.549 56.871 55.300 0.035 0.000 1.114 42 M CB -0.163 32.453 32.600 0.027 0.000 1.361 42 M HN 0.027 nan 8.290 nan 0.000 0.408 43 V N 0.383 120.318 119.914 0.035 0.000 2.261 43 V HA -0.282 3.825 4.120 -0.022 0.000 0.246 43 V C 2.411 178.529 176.094 0.039 0.000 1.047 43 V CA 2.327 64.646 62.300 0.032 0.000 1.015 43 V CB -0.960 30.876 31.823 0.022 0.000 0.642 43 V HN 0.634 nan 8.190 nan 0.000 0.446 44 E N -0.130 120.094 120.200 0.040 0.000 2.097 44 E HA -0.308 4.029 4.350 -0.022 0.000 0.196 44 E C 2.214 178.859 176.600 0.075 0.000 1.000 44 E CA 1.886 58.312 56.400 0.043 0.000 0.804 44 E CB -0.081 29.643 29.700 0.040 0.000 0.740 44 E HN 0.726 nan 8.360 nan 0.000 0.454 45 Q N -0.494 119.374 119.800 0.113 0.000 2.123 45 Q HA -0.097 4.230 4.340 -0.022 0.000 0.199 45 Q C 2.481 178.621 176.000 0.232 0.000 0.966 45 Q CA 1.306 57.243 55.803 0.224 0.000 0.845 45 Q CB -0.039 28.800 28.738 0.169 0.000 0.907 45 Q HN 0.396 nan 8.270 nan 0.000 0.439 46 C N 0.594 119.971 119.300 0.129 0.000 2.432 46 C HA -0.045 4.402 4.460 -0.022 0.000 0.280 46 C C 2.403 177.438 174.990 0.076 0.000 1.353 46 C CA 0.502 59.582 59.018 0.105 0.000 1.766 46 C CB -0.800 26.977 27.740 0.063 0.000 1.924 46 C HN 0.446 nan 8.230 nan 0.000 0.509 47 L N 0.087 121.339 121.223 0.049 0.000 2.270 47 L HA -0.040 4.287 4.340 -0.022 0.000 0.210 47 L C 2.621 179.468 176.870 -0.038 0.000 1.104 47 L CA 1.142 55.985 54.840 0.005 0.000 0.804 47 L CB -0.485 41.571 42.059 -0.004 0.000 0.937 47 L HN 0.418 nan 8.230 nan 0.000 0.450 48 E N 0.247 120.408 120.200 -0.064 0.000 2.030 48 E HA -0.128 4.209 4.350 -0.022 0.000 0.189 48 E C 1.958 178.328 176.600 -0.383 0.000 0.974 48 E CA 1.090 57.318 56.400 -0.286 0.000 0.807 48 E CB 0.033 29.438 29.700 -0.491 0.000 0.771 48 E HN 0.378 nan 8.360 nan 0.000 0.451 49 F N 1.377 121.327 119.950 0.000 0.000 2.664 49 F HA 0.071 4.585 4.527 -0.022 0.000 0.296 49 F C 0.765 176.571 175.800 0.011 0.000 1.125 49 F CA 0.639 58.643 58.000 0.008 0.000 1.444 49 F CB 0.028 39.037 39.000 0.014 0.000 1.114 49 F HN -0.102 nan 8.300 nan 0.000 0.576 50 S N 0.310 116.095 115.700 0.142 0.000 3.310 50 S HA -0.155 4.302 4.470 -0.022 0.000 0.381 50 S C -2.219 172.436 174.600 0.092 0.000 0.908 50 S CA -0.420 57.829 58.200 0.082 0.000 1.333 50 S CB -2.240 60.978 63.200 0.031 0.000 0.931 50 S HN 0.261 nan 8.310 nan 0.000 0.570 51 P HA 0.313 nan 4.420 nan 0.000 0.277 51 P C 0.839 178.170 177.300 0.050 0.000 1.271 51 P CA -0.747 62.412 63.100 0.098 0.000 0.795 51 P CB 0.759 32.524 31.700 0.108 0.000 1.101 52 R N -0.880 119.657 120.500 0.061 0.000 2.093 52 R HA 0.035 4.362 4.340 -0.022 0.000 0.224 52 R C 0.299 176.427 176.300 -0.286 0.000 1.101 52 R CA 1.371 57.407 56.100 -0.106 0.000 0.979 52 R CB -0.125 30.140 30.300 -0.058 0.000 0.877 52 R HN 0.534 nan 8.270 nan 0.000 0.441 53 Y N -1.329 118.982 120.300 0.019 0.000 2.630 53 Y HA 0.636 5.173 4.550 -0.022 0.000 0.337 53 Y C -0.420 175.489 175.900 0.014 0.000 1.051 53 Y CA -1.397 56.711 58.100 0.014 0.000 1.121 53 Y CB 1.851 40.316 38.460 0.009 0.000 1.299 53 Y HN -0.105 nan 8.280 nan 0.000 0.498 54 A N 0.764 123.695 122.820 0.184 0.000 2.491 54 A HA 0.727 5.034 4.320 -0.022 0.000 0.293 54 A C -2.030 175.607 177.584 0.088 0.000 1.047 54 A CA -0.569 51.530 52.037 0.104 0.000 0.735 54 A CB 0.772 19.812 19.000 0.067 0.000 1.281 54 A HN 0.451 nan 8.150 nan 0.000 0.398 55 V N 3.405 123.355 119.914 0.060 0.000 2.715 55 V HA 0.782 4.889 4.120 -0.022 0.000 0.310 55 V C -0.269 175.841 176.094 0.027 0.000 1.054 55 V CA -0.659 61.666 62.300 0.042 0.000 0.928 55 V CB 1.909 33.748 31.823 0.026 0.000 1.007 55 V HN 0.926 nan 8.190 nan 0.000 0.437 56 M N 0.988 120.601 119.600 0.022 0.000 2.658 56 M HA 0.463 4.930 4.480 -0.022 0.000 0.295 56 M C 0.452 176.759 176.300 0.011 0.000 1.248 56 M CA -0.715 54.594 55.300 0.016 0.000 0.843 56 M CB 1.674 34.283 32.600 0.017 0.000 1.749 56 M HN 0.542 nan 8.290 nan 0.000 0.464 57 D N 1.500 121.905 120.400 0.008 0.000 2.103 57 D HA -0.136 4.491 4.640 -0.022 0.000 0.190 57 D C 0.147 176.451 176.300 0.006 0.000 0.997 57 D CA 2.012 56.016 54.000 0.006 0.000 0.833 57 D CB 0.088 40.891 40.800 0.005 0.000 0.961 57 D HN 0.738 nan 8.370 nan 0.000 0.447 58 D N -1.654 118.750 120.400 0.007 0.000 2.621 58 D HA 0.234 4.861 4.640 -0.022 0.000 0.255 58 D C 0.744 177.049 176.300 0.009 0.000 1.122 58 D CA -0.624 53.380 54.000 0.007 0.000 1.096 58 D CB 0.676 41.479 40.800 0.006 0.000 1.282 58 D HN -0.275 nan 8.370 nan 0.000 0.619 59 E N -0.364 119.841 120.200 0.008 0.000 2.216 59 E HA 0.059 4.396 4.350 -0.022 0.000 0.192 59 E C 1.852 178.457 176.600 0.009 0.000 0.988 59 E CA 1.284 57.690 56.400 0.009 0.000 0.834 59 E CB -0.523 29.182 29.700 0.008 0.000 0.772 59 E HN 0.494 nan 8.360 nan 0.000 0.479 60 A N 0.013 122.838 122.820 0.007 0.000 1.865 60 A HA -0.186 4.121 4.320 -0.022 0.000 0.217 60 A C 2.420 180.009 177.584 0.008 0.000 1.191 60 A CA 2.070 54.111 52.037 0.007 0.000 0.623 60 A CB -0.843 18.161 19.000 0.006 0.000 0.826 60 A HN 0.291 nan 8.150 nan 0.000 0.444 61 S N -0.206 115.499 115.700 0.009 0.000 2.402 61 S HA 0.042 4.499 4.470 -0.022 0.000 0.229 61 S C 2.224 176.831 174.600 0.012 0.000 1.021 61 S CA 1.030 59.236 58.200 0.010 0.000 0.974 61 S CB -0.386 62.820 63.200 0.010 0.000 0.800 61 S HN 0.788 nan 8.310 nan 0.000 0.484 62 A N 1.657 124.484 122.820 0.013 0.000 1.929 62 A HA -0.049 4.258 4.320 -0.022 0.000 0.216 62 A C 2.020 179.612 177.584 0.013 0.000 1.176 62 A CA 1.492 53.539 52.037 0.016 0.000 0.628 62 A CB -0.396 18.615 19.000 0.018 0.000 0.816 62 A HN 0.448 nan 8.150 nan 0.000 0.444 63 K N -0.353 120.053 120.400 0.011 0.000 2.025 63 K HA -0.019 4.287 4.320 -0.022 0.000 0.207 63 K C 1.949 178.554 176.600 0.008 0.000 1.049 63 K CA 1.296 57.589 56.287 0.009 0.000 0.933 63 K CB -0.285 32.220 32.500 0.007 0.000 0.714 63 K HN 0.446 nan 8.250 nan 0.000 0.438 64 L N 1.236 122.464 121.223 0.008 0.000 2.083 64 L HA -0.166 4.161 4.340 -0.022 0.000 0.209 64 L C 2.304 179.180 176.870 0.009 0.000 1.083 64 L CA 0.750 55.595 54.840 0.008 0.000 0.752 64 L CB -0.170 41.894 42.059 0.008 0.000 0.899 64 L HN 0.292 nan 8.230 nan 0.000 0.433 65 L N -0.073 121.157 121.223 0.011 0.000 2.044 65 L HA -0.200 4.127 4.340 -0.022 0.000 0.205 65 L C 2.450 179.326 176.870 0.011 0.000 1.075 65 L CA 1.780 56.628 54.840 0.013 0.000 0.747 65 L CB -0.698 41.371 42.059 0.017 0.000 0.903 65 L HN 0.114 nan 8.230 nan 0.000 0.435 66 K N -1.103 119.303 120.400 0.010 0.000 2.074 66 K HA -0.204 4.102 4.320 -0.022 0.000 0.209 66 K C 1.862 178.464 176.600 0.004 0.000 1.048 66 K CA 2.188 58.480 56.287 0.007 0.000 0.926 66 K CB -0.215 32.290 32.500 0.007 0.000 0.713 66 K HN 0.475 nan 8.250 nan 0.000 0.444 67 T N 1.079 115.635 114.554 0.005 0.000 2.701 67 T HA -0.119 4.218 4.350 -0.022 0.000 0.263 67 T C 1.801 176.503 174.700 0.003 0.000 1.040 67 T CA 1.609 63.711 62.100 0.003 0.000 1.147 67 T CB -0.089 68.781 68.868 0.004 0.000 0.865 67 T HN 0.246 nan 8.240 nan 0.000 0.426 68 M N 0.463 120.066 119.600 0.005 0.000 2.296 68 M HA 0.047 4.514 4.480 -0.022 0.000 0.265 68 M C 2.092 178.394 176.300 0.004 0.000 1.064 68 M CA 1.253 56.556 55.300 0.005 0.000 1.109 68 M CB -0.543 32.061 32.600 0.007 0.000 1.396 68 M HN 0.192 nan 8.290 nan 0.000 0.430 69 L N -0.574 120.652 121.223 0.005 0.000 2.109 69 L HA -0.176 4.151 4.340 -0.022 0.000 0.207 69 L C 2.535 179.404 176.870 -0.002 0.000 1.086 69 L CA 0.887 55.729 54.840 0.003 0.000 0.760 69 L CB -0.449 41.612 42.059 0.003 0.000 0.910 69 L HN 0.231 nan 8.230 nan 0.000 0.437 70 Q N 0.174 119.973 119.800 -0.002 0.000 2.002 70 Q HA -0.267 4.059 4.340 -0.022 0.000 0.204 70 Q C 2.239 178.237 176.000 -0.004 0.000 0.988 70 Q CA 1.935 57.735 55.803 -0.004 0.000 0.843 70 Q CB -0.218 28.518 28.738 -0.003 0.000 0.908 70 Q HN 0.417 nan 8.270 nan 0.000 0.420 71 Q N -0.563 119.236 119.800 -0.002 0.000 2.133 71 Q HA -0.224 4.103 4.340 -0.022 0.000 0.208 71 Q C 1.831 177.829 176.000 -0.003 0.000 0.991 71 Q CA 1.401 57.203 55.803 -0.002 0.000 0.867 71 Q CB -0.134 28.603 28.738 -0.001 0.000 0.911 71 Q HN 0.414 nan 8.270 nan 0.000 0.417 72 Q N -0.891 118.907 119.800 -0.003 0.000 2.451 72 Q HA 0.075 4.402 4.340 -0.022 0.000 0.206 72 Q C 0.688 176.684 176.000 -0.007 0.000 0.947 72 Q CA 0.800 56.600 55.803 -0.005 0.000 0.937 72 Q CB 0.774 29.510 28.738 -0.003 0.000 1.025 72 Q HN 0.542 nan 8.270 nan 0.000 0.511 73 G N 1.966 110.762 108.800 -0.007 0.000 2.324 73 G HA2 -0.236 3.711 3.960 -0.022 0.000 0.292 73 G HA3 -0.236 3.711 3.960 -0.022 0.000 0.292 73 G C -0.165 174.729 174.900 -0.011 0.000 1.079 73 G CA 0.568 45.662 45.100 -0.009 0.000 1.026 73 G HN 0.240 nan 8.290 nan 0.000 0.506 74 S N -1.206 114.488 115.700 -0.010 0.000 2.499 74 S HA 0.538 4.995 4.470 -0.022 0.000 0.279 74 S C 1.476 176.064 174.600 -0.020 0.000 1.219 74 S CA -0.350 57.843 58.200 -0.011 0.000 1.062 74 S CB 1.066 64.263 63.200 -0.004 0.000 0.978 74 S HN 0.536 nan 8.310 nan 0.000 0.489 75 R N 2.921 123.405 120.500 -0.027 0.000 2.280 75 R HA 0.061 4.388 4.340 -0.022 0.000 0.207 75 R C 0.404 176.664 176.300 -0.066 0.000 1.043 75 R CA 0.593 56.667 56.100 -0.043 0.000 1.006 75 R CB -0.552 29.722 30.300 -0.043 0.000 0.885 75 R HN 0.623 nan 8.270 nan 0.000 0.467 76 T N 1.738 116.261 114.554 -0.051 0.000 2.778 76 T HA -0.083 4.254 4.350 -0.022 0.000 0.282 76 T C -0.084 174.569 174.700 -0.078 0.000 0.983 76 T CA 0.275 62.337 62.100 -0.063 0.000 1.193 76 T CB 0.337 69.198 68.868 -0.012 0.000 0.938 76 T HN 0.244 nan 8.240 nan 0.000 0.523 77 E N 3.376 123.482 120.200 -0.156 0.000 2.290 77 E HA 0.264 4.601 4.350 -0.022 0.000 0.277 77 E C -0.679 175.913 176.600 -0.013 0.000 1.035 77 E CA -0.574 55.755 56.400 -0.117 0.000 0.873 77 E CB 0.587 30.149 29.700 -0.230 0.000 1.029 77 E HN 0.313 nan 8.360 nan 0.000 0.419 78 V N 6.395 126.319 119.914 0.017 0.000 2.481 78 V HA 0.362 4.469 4.120 -0.022 0.000 0.286 78 V C 0.251 176.383 176.094 0.063 0.000 1.042 78 V CA -0.404 61.923 62.300 0.046 0.000 0.928 78 V CB 1.083 32.923 31.823 0.028 0.000 0.986 78 V HN 0.646 nan 8.190 nan 0.000 0.462 79 L N 3.064 124.333 121.223 0.076 0.000 2.257 79 L HA 0.832 5.159 4.340 -0.022 0.000 0.257 79 L C -0.116 176.779 176.870 0.041 0.000 1.033 79 L CA -0.423 54.456 54.840 0.065 0.000 0.835 79 L CB 2.324 44.434 42.059 0.085 0.000 1.398 79 L HN 0.688 nan 8.230 nan 0.000 0.429 80 S N -0.900 114.817 115.700 0.029 0.000 2.651 80 S HA 0.877 5.333 4.470 -0.022 0.000 0.279 80 S C -0.531 174.075 174.600 0.010 0.000 1.148 80 S CA 0.170 58.381 58.200 0.018 0.000 0.837 80 S CB 1.686 64.896 63.200 0.016 0.000 1.138 80 S HN 1.380 nan 8.310 nan 0.000 0.478 81 G N 1.720 110.524 108.800 0.006 0.000 2.814 81 G HA2 -0.203 3.744 3.960 -0.022 0.000 0.677 81 G HA3 -0.203 3.744 3.960 -0.022 0.000 0.677 81 G C 0.250 175.148 174.900 -0.003 0.000 1.429 81 G CA 0.536 45.637 45.100 0.001 0.000 0.868 81 G HN 0.980 nan 8.290 nan 0.000 0.553 82 Q N -0.567 119.229 119.800 -0.006 0.000 2.084 82 Q HA -0.177 4.150 4.340 -0.022 0.000 0.202 82 Q C 2.595 178.585 176.000 -0.017 0.000 0.978 82 Q CA 2.317 58.114 55.803 -0.010 0.000 0.844 82 Q CB -0.182 28.550 28.738 -0.009 0.000 0.898 82 Q HN 0.654 nan 8.270 nan 0.000 0.426 83 Q N 0.244 120.034 119.800 -0.017 0.000 2.112 83 Q HA -0.179 4.148 4.340 -0.022 0.000 0.206 83 Q C 1.760 177.741 176.000 -0.031 0.000 0.987 83 Q CA 2.108 57.896 55.803 -0.024 0.000 0.858 83 Q CB -0.565 28.161 28.738 -0.019 0.000 0.905 83 Q HN 0.483 nan 8.270 nan 0.000 0.420 84 A N 0.208 123.014 122.820 -0.024 0.000 1.902 84 A HA -0.080 4.226 4.320 -0.022 0.000 0.217 84 A C 2.314 179.870 177.584 -0.046 0.000 1.181 84 A CA 1.992 54.011 52.037 -0.031 0.000 0.623 84 A CB -1.247 17.749 19.000 -0.008 0.000 0.818 84 A HN 0.548 nan 8.150 nan 0.000 0.443 85 A N -0.791 122.010 122.820 -0.033 0.000 1.908 85 A HA -0.213 4.094 4.320 -0.022 0.000 0.218 85 A C 2.330 179.883 177.584 -0.051 0.000 1.181 85 A CA 1.831 53.846 52.037 -0.036 0.000 0.627 85 A CB -1.353 17.634 19.000 -0.023 0.000 0.818 85 A HN 0.639 nan 8.150 nan 0.000 0.445 86 C N -0.437 118.833 119.300 -0.050 0.000 2.429 86 C HA -0.080 4.367 4.460 -0.022 0.000 0.277 86 C C 2.284 177.229 174.990 -0.074 0.000 1.262 86 C CA 1.007 59.989 59.018 -0.060 0.000 1.733 86 C CB -1.350 26.358 27.740 -0.054 0.000 2.010 86 C HN 0.628 nan 8.230 nan 0.000 0.483 87 D N 0.717 121.068 120.400 -0.081 0.000 2.218 87 D HA -0.098 4.529 4.640 -0.022 0.000 0.204 87 D C 2.144 178.357 176.300 -0.145 0.000 0.976 87 D CA 1.034 54.970 54.000 -0.107 0.000 0.853 87 D CB -0.292 40.440 40.800 -0.113 0.000 0.939 87 D HN 0.354 nan 8.370 nan 0.000 0.481 88 M N 0.100 119.615 119.600 -0.141 0.000 2.200 88 M HA 0.083 4.550 4.480 -0.022 0.000 0.265 88 M C 2.213 178.451 176.300 -0.103 0.000 1.066 88 M CA 0.658 55.866 55.300 -0.154 0.000 1.127 88 M CB -0.888 31.645 32.600 -0.112 0.000 1.379 88 M HN 0.004 nan 8.290 nan 0.000 0.420 89 A N 0.002 122.773 122.820 -0.081 0.000 2.015 89 A HA 0.150 4.457 4.320 -0.022 0.000 0.219 89 A C 2.139 179.683 177.584 -0.066 0.000 1.163 89 A CA 1.690 53.687 52.037 -0.067 0.000 0.646 89 A CB -0.529 18.432 19.000 -0.066 0.000 0.806 89 A HN 0.463 nan 8.150 nan 0.000 0.448 90 A N -1.315 121.460 122.820 -0.075 0.000 2.308 90 A HA 0.486 4.793 4.320 -0.022 0.000 0.217 90 A C 0.544 178.088 177.584 -0.066 0.000 1.216 90 A CA -0.430 51.567 52.037 -0.066 0.000 0.864 90 A CB -0.351 18.608 19.000 -0.067 0.000 0.902 90 A HN 0.359 nan 8.150 nan 0.000 0.499 91 L N 1.118 122.290 121.223 -0.086 0.000 2.737 91 L HA -0.109 4.218 4.340 -0.022 0.000 0.279 91 L C 1.728 178.572 176.870 -0.044 0.000 1.200 91 L CA 0.646 55.431 54.840 -0.090 0.000 0.952 91 L CB -0.147 41.844 42.059 -0.114 0.000 1.240 91 L HN 0.555 nan 8.230 nan 0.000 0.486 92 E N 2.590 122.771 120.200 -0.033 0.000 2.108 92 E HA -0.262 4.074 4.350 -0.022 0.000 0.203 92 E C 0.662 177.263 176.600 0.003 0.000 1.022 92 E CA 2.003 58.397 56.400 -0.012 0.000 0.823 92 E CB 0.116 29.813 29.700 -0.005 0.000 0.744 92 E HN 0.874 nan 8.360 nan 0.000 0.456 93 D N -0.087 120.320 120.400 0.012 0.000 2.325 93 D HA 0.010 4.637 4.640 -0.022 0.000 0.234 93 D C 0.191 176.508 176.300 0.030 0.000 1.122 93 D CA -0.094 53.921 54.000 0.026 0.000 0.850 93 D CB 0.250 41.072 40.800 0.037 0.000 0.921 93 D HN -0.091 nan 8.370 nan 0.000 0.513 94 V N 1.804 121.729 119.914 0.019 0.000 2.383 94 V HA 0.030 4.137 4.120 -0.022 0.000 0.275 94 V C 0.897 177.008 176.094 0.029 0.000 1.036 94 V CA -0.389 61.926 62.300 0.024 0.000 0.889 94 V CB 1.860 33.686 31.823 0.004 0.000 0.985 94 V HN 0.001 nan 8.190 nan 0.000 0.459 95 D N 2.712 123.140 120.400 0.047 0.000 2.197 95 D HA 0.039 4.666 4.640 -0.022 0.000 0.212 95 D C 0.488 176.823 176.300 0.057 0.000 0.963 95 D CA 0.943 54.977 54.000 0.057 0.000 0.864 95 D CB 0.581 41.425 40.800 0.073 0.000 1.009 95 D HN 0.633 nan 8.370 nan 0.000 0.479 96 Q N 0.320 120.157 119.800 0.061 0.000 2.387 96 Q HA 0.620 4.946 4.340 -0.022 0.000 0.273 96 Q C -1.104 174.905 176.000 0.015 0.000 1.089 96 Q CA -0.696 55.134 55.803 0.045 0.000 0.824 96 Q CB 3.490 32.270 28.738 0.070 0.000 1.367 96 Q HN -0.198 nan 8.270 nan 0.000 0.443 97 V N 2.306 122.215 119.914 -0.009 0.000 2.482 97 V HA 0.271 4.378 4.120 -0.022 0.000 0.295 97 V C -0.940 175.132 176.094 -0.037 0.000 1.026 97 V CA -0.680 61.605 62.300 -0.025 0.000 0.856 97 V CB 1.693 33.497 31.823 -0.032 0.000 1.001 97 V HN 0.778 nan 8.190 nan 0.000 0.424 98 M N 5.848 125.421 119.600 -0.044 0.000 2.201 98 M HA 0.557 5.024 4.480 -0.022 0.000 0.345 98 M C 0.328 176.603 176.300 -0.042 0.000 1.352 98 M CA -0.284 54.984 55.300 -0.053 0.000 1.218 98 M CB 0.457 33.016 32.600 -0.069 0.000 1.512 98 M HN 0.703 nan 8.290 nan 0.000 0.447 99 A N 4.819 127.619 122.820 -0.033 0.000 2.666 99 A HA 0.637 4.944 4.320 -0.022 0.000 0.312 99 A C 0.752 178.327 177.584 -0.015 0.000 1.471 99 A CA 0.114 52.141 52.037 -0.016 0.000 1.134 99 A CB -0.774 18.228 19.000 0.003 0.000 1.129 99 A HN 1.064 nan 8.150 nan 0.000 0.539 100 A N 2.868 125.676 122.820 -0.020 0.000 2.508 100 A HA 0.438 4.745 4.320 -0.022 0.000 0.257 100 A C 0.361 177.938 177.584 -0.013 0.000 1.226 100 A CA -0.088 51.938 52.037 -0.020 0.000 0.947 100 A CB 0.003 18.984 19.000 -0.031 0.000 1.079 100 A HN 0.653 nan 8.150 nan 0.000 0.531 101 I N 2.303 122.869 120.570 -0.007 0.000 2.301 101 I HA 0.235 4.391 4.170 -0.022 0.000 0.292 101 I C 0.151 176.269 176.117 0.002 0.000 1.046 101 I CA -0.569 60.730 61.300 -0.003 0.000 1.282 101 I CB 1.346 39.346 38.000 -0.001 0.000 1.409 101 I HN 0.174 nan 8.210 nan 0.000 0.484 102 V N 3.684 123.597 119.914 -0.002 0.000 2.837 102 V HA 1.024 5.130 4.120 -0.022 0.000 0.310 102 V C 0.538 176.630 176.094 -0.003 0.000 1.059 102 V CA -0.011 62.287 62.300 -0.003 0.000 1.004 102 V CB 0.967 32.788 31.823 -0.005 0.000 1.045 102 V HN 1.021 nan 8.190 nan 0.000 0.465 103 G N 1.535 110.329 108.800 -0.009 0.000 2.685 103 G HA2 0.237 4.184 3.960 -0.022 0.000 0.387 103 G HA3 0.237 4.184 3.960 -0.022 0.000 0.387 103 G C 0.651 175.546 174.900 -0.009 0.000 1.324 103 G CA -0.011 45.083 45.100 -0.009 0.000 0.878 103 G HN 2.031 nan 8.290 nan 0.000 0.527 104 A N -0.557 122.257 122.820 -0.009 0.000 1.978 104 A HA 0.236 4.543 4.320 -0.022 0.000 0.220 104 A C 2.972 180.559 177.584 0.005 0.000 1.170 104 A CA 3.479 55.513 52.037 -0.005 0.000 0.636 104 A CB -0.945 18.051 19.000 -0.006 0.000 0.810 104 A HN 2.531 nan 8.150 nan 0.000 0.448 105 A N -0.897 121.925 122.820 0.004 0.000 2.131 105 A HA 0.116 4.423 4.320 -0.022 0.000 0.220 105 A C 2.123 179.714 177.584 0.012 0.000 1.158 105 A CA 1.792 53.833 52.037 0.006 0.000 0.665 105 A CB -0.883 18.119 19.000 0.003 0.000 0.795 105 A HN 0.755 nan 8.150 nan 0.000 0.460 106 G N -0.886 107.926 108.800 0.019 0.000 2.719 106 G HA2 0.178 4.125 3.960 -0.022 0.000 0.211 106 G HA3 0.178 4.125 3.960 -0.022 0.000 0.211 106 G C 1.372 176.319 174.900 0.078 0.000 1.140 106 G CA 0.444 45.564 45.100 0.034 0.000 0.790 106 G HN 0.403 nan 8.290 nan 0.000 0.529 107 L N 0.327 121.608 121.223 0.096 0.000 1.963 107 L HA -0.159 4.167 4.340 -0.022 0.000 0.220 107 L C 2.854 179.810 176.870 0.144 0.000 1.076 107 L CA 1.251 56.213 54.840 0.204 0.000 0.772 107 L CB -0.737 41.402 42.059 0.132 0.000 0.892 107 L HN 0.132 nan 8.230 nan 0.000 0.435 108 L N -0.824 120.430 121.223 0.052 0.000 2.012 108 L HA -0.163 4.164 4.340 -0.022 0.000 0.210 108 L C -0.015 176.830 176.870 -0.040 0.000 1.073 108 L CA 1.446 56.281 54.840 -0.008 0.000 0.748 108 L CB -1.912 40.139 42.059 -0.012 0.000 0.891 108 L HN 0.214 nan 8.230 nan 0.000 0.431 109 P HA -0.135 nan 4.420 nan 0.000 0.215 109 P C 1.582 178.848 177.300 -0.057 0.000 1.153 109 P CA 1.496 64.574 63.100 -0.037 0.000 0.853 109 P CB -0.036 31.653 31.700 -0.018 0.000 0.788 110 T N -0.217 114.314 114.554 -0.039 0.000 2.770 110 T HA -0.101 4.236 4.350 -0.022 0.000 0.263 110 T C 1.651 176.199 174.700 -0.254 0.000 1.039 110 T CA 0.766 62.825 62.100 -0.069 0.000 1.142 110 T CB -1.019 67.907 68.868 0.097 0.000 0.868 110 T HN -0.018 nan 8.240 nan 0.000 0.435 111 L N 1.675 122.677 121.223 -0.368 0.000 2.127 111 L HA 0.033 4.359 4.340 -0.022 0.000 0.211 111 L C 2.490 179.180 176.870 -0.299 0.000 1.089 111 L CA 1.647 56.166 54.840 -0.534 0.000 0.757 111 L CB -1.065 40.745 42.059 -0.414 0.000 0.899 111 L HN 0.248 nan 8.230 nan 0.000 0.434 112 A N -0.962 121.745 122.820 -0.188 0.000 1.929 112 A HA 0.062 4.369 4.320 -0.022 0.000 0.216 112 A C 2.406 179.917 177.584 -0.121 0.000 1.176 112 A CA 1.311 53.269 52.037 -0.132 0.000 0.628 112 A CB -0.871 18.072 19.000 -0.095 0.000 0.816 112 A HN 0.516 nan 8.150 nan 0.000 0.444 113 A N -0.145 122.600 122.820 -0.124 0.000 1.968 113 A HA 0.049 4.356 4.320 -0.022 0.000 0.217 113 A C 2.058 179.577 177.584 -0.109 0.000 1.169 113 A CA 1.243 53.221 52.037 -0.098 0.000 0.638 113 A CB -0.469 18.482 19.000 -0.082 0.000 0.812 113 A HN 0.486 nan 8.150 nan 0.000 0.446 114 I N -0.875 119.595 120.570 -0.166 0.000 2.162 114 I HA -0.195 3.962 4.170 -0.022 0.000 0.238 114 I C 2.441 178.478 176.117 -0.133 0.000 1.076 114 I CA 0.840 62.039 61.300 -0.167 0.000 1.353 114 I CB -0.379 37.453 38.000 -0.280 0.000 1.063 114 I HN 0.204 nan 8.210 nan 0.000 0.408 115 R N 1.166 121.575 120.500 -0.151 0.000 2.211 115 R HA -0.143 4.184 4.340 -0.022 0.000 0.240 115 R C 1.860 178.113 176.300 -0.078 0.000 1.144 115 R CA 1.424 57.457 56.100 -0.112 0.000 0.992 115 R CB -0.707 29.526 30.300 -0.111 0.000 0.869 115 R HN 0.394 nan 8.270 nan 0.000 0.462 116 A N 0.051 122.828 122.820 -0.072 0.000 2.251 116 A HA 0.298 4.605 4.320 -0.022 0.000 0.209 116 A C 1.273 178.839 177.584 -0.031 0.000 1.187 116 A CA 0.591 52.599 52.037 -0.049 0.000 0.823 116 A CB 0.010 18.981 19.000 -0.049 0.000 0.846 116 A HN 0.382 nan 8.150 nan 0.000 0.486 117 G N 0.026 108.807 108.800 -0.031 0.000 2.198 117 G HA2 -0.251 3.695 3.960 -0.022 0.000 0.260 117 G HA3 -0.251 3.695 3.960 -0.022 0.000 0.260 117 G C 0.140 175.046 174.900 0.010 0.000 1.025 117 G CA 0.518 45.616 45.100 -0.004 0.000 0.769 117 G HN 0.420 nan 8.290 nan 0.000 0.507 118 K N 0.001 120.398 120.400 -0.006 0.000 2.107 118 K HA 0.459 4.766 4.320 -0.022 0.000 0.251 118 K C 0.601 177.210 176.600 0.015 0.000 1.012 118 K CA -0.264 56.026 56.287 0.005 0.000 0.920 118 K CB 0.459 32.950 32.500 -0.013 0.000 1.033 118 K HN 0.086 nan 8.250 nan 0.000 0.478 119 T N 2.037 116.609 114.554 0.030 0.000 2.761 119 T HA 0.303 4.640 4.350 -0.022 0.000 0.296 119 T C 0.176 174.867 174.700 -0.014 0.000 0.934 119 T CA -0.293 61.824 62.100 0.028 0.000 1.091 119 T CB -0.112 68.798 68.868 0.069 0.000 0.896 119 T HN 0.192 nan 8.240 nan 0.000 0.515 120 I N 4.646 125.188 120.570 -0.047 0.000 2.330 120 I HA 0.277 4.434 4.170 -0.022 0.000 0.289 120 I C 0.030 176.089 176.117 -0.097 0.000 1.001 120 I CA -0.326 60.938 61.300 -0.061 0.000 1.193 120 I CB 1.185 39.151 38.000 -0.056 0.000 1.345 120 I HN 0.426 nan 8.210 nan 0.000 0.461 121 L N 6.895 128.066 121.223 -0.087 0.000 2.334 121 L HA 0.257 4.584 4.340 -0.022 0.000 0.286 121 L C -0.133 176.688 176.870 -0.082 0.000 1.108 121 L CA -0.662 54.112 54.840 -0.110 0.000 0.875 121 L CB 0.097 42.100 42.059 -0.093 0.000 1.246 121 L HN 0.433 nan 8.230 nan 0.000 0.439 122 L N 3.706 124.875 121.223 -0.089 0.000 2.536 122 L HA 0.119 4.446 4.340 -0.022 0.000 0.282 122 L C 1.140 177.990 176.870 -0.033 0.000 1.147 122 L CA 0.594 55.405 54.840 -0.047 0.000 0.936 122 L CB 0.704 42.733 42.059 -0.050 0.000 1.279 122 L HN 0.651 nan 8.230 nan 0.000 0.461 123 A N 3.981 126.786 122.820 -0.024 0.000 2.308 123 A HA 0.173 4.480 4.320 -0.022 0.000 0.217 123 A C 0.463 178.043 177.584 -0.007 0.000 1.216 123 A CA -0.063 51.963 52.037 -0.019 0.000 0.864 123 A CB -0.542 18.439 19.000 -0.030 0.000 0.902 123 A HN 0.727 nan 8.150 nan 0.000 0.499 124 N N -0.150 118.550 118.700 -0.000 0.000 2.564 124 N HA 0.209 4.936 4.740 -0.022 0.000 0.248 124 N C -0.150 175.359 175.510 -0.003 0.000 0.986 124 N CA -0.496 52.554 53.050 -0.001 0.000 0.921 124 N CB 1.182 39.669 38.487 -0.001 0.000 1.136 124 N HN 0.119 nan 8.380 nan 0.000 0.509 125 K N 1.358 121.767 120.400 0.015 0.000 2.147 125 K HA -0.103 4.204 4.320 -0.022 0.000 0.205 125 K C 1.074 177.668 176.600 -0.010 0.000 1.049 125 K CA 1.069 57.377 56.287 0.035 0.000 0.936 125 K CB 0.259 32.817 32.500 0.097 0.000 0.722 125 K HN 0.573 nan 8.250 nan 0.000 0.446 126 E N 0.987 121.172 120.200 -0.024 0.000 2.086 126 E HA -0.239 4.098 4.350 -0.022 0.000 0.200 126 E C 2.029 178.546 176.600 -0.139 0.000 1.012 126 E CA 1.515 57.883 56.400 -0.053 0.000 0.812 126 E CB -0.197 29.475 29.700 -0.046 0.000 0.743 126 E HN 0.206 nan 8.360 nan 0.000 0.453 127 S N 1.288 116.868 115.700 -0.201 0.000 2.422 127 S HA -0.245 4.212 4.470 -0.022 0.000 0.248 127 S C 1.985 176.231 174.600 -0.591 0.000 1.069 127 S CA 1.567 59.488 58.200 -0.465 0.000 1.214 127 S CB -0.601 62.316 63.200 -0.471 0.000 1.122 127 S HN 0.249 nan 8.310 nan 0.000 0.432 128 L N 1.218 122.191 121.223 -0.416 0.000 2.353 128 L HA -0.067 4.260 4.340 -0.022 0.000 0.220 128 L C 2.089 178.834 176.870 -0.208 0.000 1.133 128 L CA 0.435 55.062 54.840 -0.355 0.000 0.798 128 L CB -0.610 41.353 42.059 -0.159 0.000 0.922 128 L HN 0.203 nan 8.230 nan 0.000 0.445 129 V N -0.557 119.284 119.914 -0.122 0.000 2.488 129 V HA -0.176 3.931 4.120 -0.022 0.000 0.246 129 V C 2.500 178.550 176.094 -0.074 0.000 1.046 129 V CA 2.180 64.477 62.300 -0.004 0.000 1.053 129 V CB -0.346 31.487 31.823 0.018 0.000 0.679 129 V HN 0.668 nan 8.190 nan 0.000 0.458 130 T N -4.291 110.153 114.554 -0.184 0.000 3.046 130 T HA -0.019 4.318 4.350 -0.022 0.000 0.242 130 T C 1.228 175.757 174.700 -0.285 0.000 1.018 130 T CA 0.747 62.735 62.100 -0.187 0.000 1.131 130 T CB -0.329 68.446 68.868 -0.155 0.000 0.904 130 T HN 0.390 nan 8.240 nan 0.000 0.459 131 C N 2.517 121.544 119.300 -0.456 0.000 2.548 131 C HA 0.665 5.112 4.460 -0.022 0.000 0.297 131 C C 2.434 177.026 174.990 -0.663 0.000 1.422 131 C CA -0.997 57.721 59.018 -0.500 0.000 1.785 131 C CB -1.280 26.136 27.740 -0.540 0.000 2.593 131 C HN 0.739 nan 8.230 nan 0.000 0.545 132 G N 1.537 109.818 108.800 -0.865 0.000 2.491 132 G HA2 -0.283 3.664 3.960 -0.022 0.000 0.218 132 G HA3 -0.283 3.664 3.960 -0.022 0.000 0.218 132 G C 1.717 175.787 174.900 -1.383 0.000 1.180 132 G CA 1.072 45.306 45.100 -1.443 0.000 0.774 132 G HN 0.582 nan 8.290 nan 0.000 0.562 133 R N 0.210 119.881 120.500 -1.382 0.000 2.073 133 R HA -0.005 4.322 4.340 -0.022 0.000 0.234 133 R C 2.693 178.824 176.300 -0.282 0.000 1.134 133 R CA 1.444 57.109 56.100 -0.726 0.000 0.952 133 R CB -0.427 29.652 30.300 -0.368 0.000 0.850 133 R HN 0.435 nan 8.270 nan 0.000 0.433 134 L N -0.480 120.626 121.223 -0.195 0.000 1.970 134 L HA -0.173 4.154 4.340 -0.022 0.000 0.212 134 L C 2.445 179.345 176.870 0.049 0.000 1.071 134 L CA 1.350 56.170 54.840 -0.033 0.000 0.751 134 L CB -0.945 41.138 42.059 0.038 0.000 0.889 134 L HN 0.105 nan 8.230 nan 0.000 0.432 135 F N 0.110 119.930 119.950 -0.217 0.000 2.091 135 F HA -0.250 4.263 4.527 -0.023 0.000 0.299 135 F C 2.664 178.390 175.800 -0.123 0.000 1.103 135 F CA 1.441 59.343 58.000 -0.164 0.000 1.228 135 F CB -0.595 38.296 39.000 -0.182 0.000 0.984 135 F HN 0.045 nan 8.300 nan 0.000 0.477 136 M N -0.516 119.125 119.600 0.069 0.000 2.296 136 M HA -0.151 4.316 4.480 -0.022 0.000 0.265 136 M C 1.666 177.989 176.300 0.038 0.000 1.064 136 M CA 1.248 56.597 55.300 0.082 0.000 1.109 136 M CB -1.215 31.479 32.600 0.157 0.000 1.396 136 M HN 0.047 nan 8.290 nan 0.000 0.430 137 D N 0.434 120.833 120.400 -0.002 0.000 2.123 137 D HA 0.006 4.633 4.640 -0.022 0.000 0.200 137 D C 2.033 178.290 176.300 -0.071 0.000 0.976 137 D CA 1.528 55.509 54.000 -0.032 0.000 0.831 137 D CB -0.106 40.676 40.800 -0.030 0.000 0.974 137 D HN 0.295 nan 8.370 nan 0.000 0.469 138 A N 0.616 123.390 122.820 -0.076 0.000 1.933 138 A HA -0.132 4.175 4.320 -0.022 0.000 0.218 138 A C 2.485 180.004 177.584 -0.108 0.000 1.175 138 A CA 1.131 53.102 52.037 -0.110 0.000 0.628 138 A CB -0.665 18.233 19.000 -0.171 0.000 0.814 138 A HN 0.145 nan 8.150 nan 0.000 0.444 139 V N 0.223 120.090 119.914 -0.078 0.000 2.343 139 V HA -0.270 3.837 4.120 -0.022 0.000 0.247 139 V C 2.436 178.434 176.094 -0.159 0.000 1.051 139 V CA 2.260 64.535 62.300 -0.042 0.000 1.036 139 V CB -0.664 31.209 31.823 0.084 0.000 0.654 139 V HN 0.534 nan 8.190 nan 0.000 0.451 140 K N -0.336 119.882 120.400 -0.303 0.000 2.032 140 K HA -0.215 4.091 4.320 -0.022 0.000 0.209 140 K C 2.344 178.751 176.600 -0.322 0.000 1.048 140 K CA 1.475 57.416 56.287 -0.577 0.000 0.927 140 K CB -0.267 31.976 32.500 -0.429 0.000 0.712 140 K HN 0.424 nan 8.250 nan 0.000 0.441 141 Q N 0.291 119.980 119.800 -0.185 0.000 2.050 141 Q HA -0.101 4.225 4.340 -0.022 0.000 0.202 141 Q C 2.135 178.084 176.000 -0.085 0.000 0.980 141 Q CA 1.996 57.730 55.803 -0.116 0.000 0.840 141 Q CB -0.442 28.242 28.738 -0.089 0.000 0.898 141 Q HN 0.372 nan 8.270 nan 0.000 0.424 142 S N -0.397 115.256 115.700 -0.079 0.000 2.558 142 S HA 0.130 4.587 4.470 -0.022 0.000 0.217 142 S C 0.396 174.985 174.600 -0.018 0.000 0.975 142 S CA 0.088 58.260 58.200 -0.047 0.000 0.912 142 S CB 0.181 63.348 63.200 -0.055 0.000 0.776 142 S HN 0.111 nan 8.310 nan 0.000 0.526 143 K N 1.302 121.688 120.400 -0.025 0.000 3.419 143 K HA -0.115 4.192 4.320 -0.022 0.000 0.272 143 K C -0.086 176.573 176.600 0.098 0.000 0.973 143 K CA 0.766 57.090 56.287 0.061 0.000 0.749 143 K CB -2.192 30.356 32.500 0.080 0.000 1.403 143 K HN 0.716 nan 8.250 nan 0.000 0.456 144 A N 1.326 124.192 122.820 0.076 0.000 2.327 144 A HA 0.519 4.826 4.320 -0.022 0.000 0.283 144 A C -0.007 177.641 177.584 0.106 0.000 1.127 144 A CA -0.338 51.736 52.037 0.062 0.000 0.810 144 A CB 0.864 19.866 19.000 0.003 0.000 1.066 144 A HN 0.325 nan 8.150 nan 0.000 0.492 145 Q N 2.303 122.155 119.800 0.087 0.000 2.406 145 Q HA 0.459 4.786 4.340 -0.022 0.000 0.242 145 Q C -1.044 174.931 176.000 -0.042 0.000 1.036 145 Q CA 0.231 56.073 55.803 0.065 0.000 0.904 145 Q CB 0.056 28.860 28.738 0.111 0.000 1.244 145 Q HN 0.653 nan 8.270 nan 0.000 0.478 146 L N 4.828 126.018 121.223 -0.055 0.000 2.397 146 L HA 0.313 4.640 4.340 -0.022 0.000 0.271 146 L C -0.272 176.411 176.870 -0.311 0.000 1.148 146 L CA -0.302 54.461 54.840 -0.128 0.000 0.825 146 L CB 0.572 42.584 42.059 -0.080 0.000 1.117 146 L HN 0.637 nan 8.230 nan 0.000 0.456 147 L N 5.638 126.630 121.223 -0.387 0.000 2.529 147 L HA 0.304 4.630 4.340 -0.022 0.000 0.258 147 L C -2.264 174.327 176.870 -0.465 0.000 1.032 147 L CA -1.688 52.742 54.840 -0.682 0.000 0.899 147 L CB 1.904 43.593 42.059 -0.616 0.000 1.174 147 L HN 0.372 nan 8.230 nan 0.000 0.458 148 P HA 0.003 nan 4.420 nan 0.000 0.264 148 P C 0.529 177.764 177.300 -0.107 0.000 1.193 148 P CA 0.052 63.048 63.100 -0.172 0.000 0.763 148 P CB 2.035 33.707 31.700 -0.046 0.000 0.810 149 V N 1.888 121.771 119.914 -0.052 0.000 3.125 149 V HA -0.040 4.067 4.120 -0.022 0.000 0.249 149 V C 1.119 177.204 176.094 -0.016 0.000 1.113 149 V CA 0.731 63.012 62.300 -0.032 0.000 1.106 149 V CB -1.053 30.745 31.823 -0.041 0.000 0.768 149 V HN 0.554 nan 8.190 nan 0.000 0.468 150 D N 0.269 120.675 120.400 0.011 0.000 2.586 150 D HA -0.098 4.529 4.640 -0.022 0.000 0.234 150 D C 1.546 177.806 176.300 -0.065 0.000 1.132 150 D CA 1.110 55.096 54.000 -0.023 0.000 0.860 150 D CB 1.071 41.877 40.800 0.010 0.000 1.159 150 D HN 0.059 nan 8.370 nan 0.000 0.490 151 S N 2.965 118.591 115.700 -0.125 0.000 2.393 151 S HA -0.347 4.110 4.470 -0.022 0.000 0.235 151 S C 1.507 176.025 174.600 -0.137 0.000 1.061 151 S CA 2.120 60.204 58.200 -0.193 0.000 1.129 151 S CB -0.288 62.721 63.200 -0.319 0.000 1.011 151 S HN 0.664 nan 8.310 nan 0.000 0.436 152 E N -0.192 119.916 120.200 -0.153 0.000 2.047 152 E HA -0.084 4.253 4.350 -0.022 0.000 0.191 152 E C 1.926 178.525 176.600 -0.003 0.000 0.987 152 E CA 1.689 58.029 56.400 -0.099 0.000 0.799 152 E CB -0.344 29.249 29.700 -0.179 0.000 0.752 152 E HN 0.784 nan 8.360 nan 0.000 0.449 153 H N -0.320 118.821 119.070 0.118 0.000 2.457 153 H HA 0.011 4.554 4.556 -0.022 0.000 0.294 153 H C 1.955 177.424 175.328 0.234 0.000 1.064 153 H CA 0.819 57.016 56.048 0.249 0.000 1.330 153 H CB 0.092 29.981 29.762 0.212 0.000 1.395 153 H HN 0.132 nan 8.280 nan 0.000 0.541 154 N N 0.837 119.650 118.700 0.189 0.000 2.188 154 N HA -0.136 4.591 4.740 -0.022 0.000 0.184 154 N C 2.060 177.627 175.510 0.094 0.000 1.018 154 N CA 0.881 53.991 53.050 0.100 0.000 0.858 154 N CB 0.028 38.513 38.487 -0.004 0.000 0.989 154 N HN 0.343 nan 8.380 nan 0.000 0.426 155 A N 1.551 124.423 122.820 0.086 0.000 1.877 155 A HA -0.082 4.225 4.320 -0.022 0.000 0.216 155 A C 2.232 179.849 177.584 0.056 0.000 1.186 155 A CA 0.911 52.999 52.037 0.084 0.000 0.620 155 A CB -0.623 18.457 19.000 0.134 0.000 0.822 155 A HN 0.332 nan 8.150 nan 0.000 0.443 156 I N -1.923 118.673 120.570 0.042 0.000 2.286 156 I HA -0.222 3.935 4.170 -0.022 0.000 0.248 156 I C 2.354 178.396 176.117 -0.125 0.000 1.115 156 I CA 1.501 62.727 61.300 -0.124 0.000 1.392 156 I CB -0.343 37.461 38.000 -0.327 0.000 1.065 156 I HN 0.457 nan 8.210 nan 0.000 0.418 157 F N 1.845 121.748 119.950 -0.077 0.000 2.102 157 F HA -0.255 4.261 4.527 -0.018 0.000 0.298 157 F C 2.624 178.442 175.800 0.029 0.000 1.105 157 F CA 1.720 59.735 58.000 0.025 0.000 1.239 157 F CB -0.284 38.800 39.000 0.139 0.000 0.991 157 F HN 0.021 nan 8.300 nan 0.000 0.474 158 Q N -0.576 119.320 119.800 0.160 0.000 2.291 158 Q HA -0.135 4.192 4.340 -0.022 0.000 0.206 158 Q C 1.910 177.923 176.000 0.022 0.000 0.976 158 Q CA 1.471 57.327 55.803 0.087 0.000 0.875 158 Q CB -0.219 28.533 28.738 0.023 0.000 0.927 158 Q HN 0.329 nan 8.270 nan 0.000 0.450 159 S N -0.023 115.673 115.700 -0.008 0.000 2.575 159 S HA 0.160 4.617 4.470 -0.022 0.000 0.215 159 S C 0.592 175.209 174.600 0.028 0.000 0.966 159 S CA -0.051 58.158 58.200 0.015 0.000 0.911 159 S CB 0.296 63.494 63.200 -0.002 0.000 0.780 159 S HN 0.170 nan 8.310 nan 0.000 0.514 160 L N 2.598 123.773 121.223 -0.079 0.000 2.431 160 L HA 0.426 4.753 4.340 -0.022 0.000 0.260 160 L C -2.128 174.744 176.870 0.002 0.000 1.098 160 L CA -2.418 52.379 54.840 -0.072 0.000 0.800 160 L CB 0.408 42.341 42.059 -0.211 0.000 1.210 160 L HN -0.040 nan 8.230 nan 0.000 0.465 161 P HA 0.099 nan 4.420 nan 0.000 0.281 161 P C -0.394 176.921 177.300 0.024 0.000 1.249 161 P CA -0.488 62.650 63.100 0.062 0.000 0.810 161 P CB 1.111 32.879 31.700 0.114 0.000 1.008 162 Q N 1.487 121.320 119.800 0.055 0.000 2.077 162 Q HA -0.142 4.185 4.340 -0.022 0.000 0.206 162 Q C -0.575 175.545 176.000 0.199 0.000 0.989 162 Q CA 2.356 58.240 55.803 0.134 0.000 0.853 162 Q CB -1.577 27.251 28.738 0.150 0.000 0.907 162 Q HN 0.539 nan 8.270 nan 0.000 0.418 163 P HA -0.140 nan 4.420 nan 0.000 0.223 163 P C 1.082 178.438 177.300 0.092 0.000 1.144 163 P CA 1.246 64.412 63.100 0.111 0.000 0.783 163 P CB -0.125 31.610 31.700 0.059 0.000 0.771 164 I N -0.677 119.925 120.570 0.054 0.000 2.703 164 I HA -0.087 4.070 4.170 -0.022 0.000 0.259 164 I C 2.657 178.775 176.117 0.001 0.000 1.151 164 I CA 0.659 61.966 61.300 0.012 0.000 1.470 164 I CB -0.545 37.452 38.000 -0.006 0.000 1.112 164 I HN -0.092 nan 8.210 nan 0.000 0.437 165 Q N 0.259 120.035 119.800 -0.040 0.000 2.124 165 Q HA -0.172 4.155 4.340 -0.022 0.000 0.202 165 Q C 1.599 177.681 176.000 0.136 0.000 0.977 165 Q CA 1.120 56.837 55.803 -0.143 0.000 0.850 165 Q CB -0.078 28.466 28.738 -0.323 0.000 0.901 165 Q HN 0.606 nan 8.270 nan 0.000 0.429 166 H N -0.448 118.784 119.070 0.270 0.000 2.547 166 H HA 0.145 4.695 4.556 -0.010 0.000 0.266 166 H C 0.248 175.623 175.328 0.079 0.000 0.988 166 H CA 0.454 56.681 56.048 0.297 0.000 1.147 166 H CB 0.530 30.434 29.762 0.237 0.000 1.365 166 H HN 0.170 nan 8.280 nan 0.000 0.589 167 N N 0.629 119.310 118.700 -0.031 0.000 2.595 167 N HA 0.080 4.807 4.740 -0.022 0.000 0.291 167 N C -0.346 174.681 175.510 -0.805 0.000 1.706 167 N CA -0.062 52.653 53.050 -0.559 0.000 0.867 167 N CB 1.232 39.460 38.487 -0.431 0.000 1.414 167 N HN 0.153 nan 8.380 nan 0.000 0.492 168 L N -0.057 120.974 121.223 -0.321 0.000 2.543 168 L HA -0.020 4.307 4.340 -0.022 0.000 0.285 168 L C 1.647 178.459 176.870 -0.096 0.000 1.236 168 L CA 1.359 56.131 54.840 -0.114 0.000 0.871 168 L CB 0.307 42.398 42.059 0.053 0.000 1.121 168 L HN 0.573 nan 8.230 nan 0.000 0.501 169 G N 2.844 111.663 108.800 0.031 0.000 2.396 169 G HA2 -0.358 3.589 3.960 -0.022 0.000 0.242 169 G HA3 -0.358 3.589 3.960 -0.022 0.000 0.242 169 G C 0.237 175.302 174.900 0.275 0.000 1.069 169 G CA 0.694 45.897 45.100 0.172 0.000 0.633 169 G HN 0.830 nan 8.290 nan 0.000 0.517 170 Y N -0.599 119.757 120.300 0.092 0.000 2.617 170 Y HA 0.836 5.373 4.550 -0.021 0.000 0.328 170 Y C 0.301 176.251 175.900 0.083 0.000 0.946 170 Y CA -0.641 57.509 58.100 0.084 0.000 1.241 170 Y CB -0.104 38.402 38.460 0.076 0.000 1.226 170 Y HN 0.767 nan 8.280 nan 0.000 0.582 171 A N 0.256 123.098 122.820 0.036 0.000 2.435 171 A HA 0.526 4.833 4.320 -0.022 0.000 0.304 171 A C -1.645 175.966 177.584 0.045 0.000 1.064 171 A CA -0.814 51.231 52.037 0.014 0.000 0.727 171 A CB 1.263 20.238 19.000 -0.041 0.000 1.284 171 A HN 0.384 nan 8.150 nan 0.000 0.415 172 D N 1.856 122.280 120.400 0.041 0.000 2.380 172 D HA 0.424 5.051 4.640 -0.022 0.000 0.230 172 D C 1.277 177.584 176.300 0.012 0.000 1.154 172 D CA -0.138 53.880 54.000 0.031 0.000 0.859 172 D CB 0.420 41.239 40.800 0.032 0.000 1.045 172 D HN 0.423 nan 8.370 nan 0.000 0.495 173 L N 2.693 123.915 121.223 -0.002 0.000 1.971 173 L HA -0.214 4.113 4.340 -0.022 0.000 0.215 173 L C 2.255 179.107 176.870 -0.030 0.000 1.072 173 L CA 1.369 56.189 54.840 -0.033 0.000 0.758 173 L CB -0.550 41.472 42.059 -0.061 0.000 0.889 173 L HN 0.477 nan 8.230 nan 0.000 0.433 174 E N 0.632 120.818 120.200 -0.023 0.000 2.068 174 E HA -0.330 4.007 4.350 -0.022 0.000 0.207 174 E C 2.110 178.711 176.600 0.002 0.000 1.032 174 E CA 1.953 58.344 56.400 -0.014 0.000 0.839 174 E CB -0.294 29.401 29.700 -0.008 0.000 0.758 174 E HN 0.295 nan 8.360 nan 0.000 0.457 175 Q N -0.182 119.624 119.800 0.010 0.000 2.364 175 Q HA 0.021 4.348 4.340 -0.022 0.000 0.209 175 Q C 0.603 176.617 176.000 0.024 0.000 0.977 175 Q CA 1.325 57.138 55.803 0.018 0.000 0.885 175 Q CB -0.102 28.649 28.738 0.022 0.000 0.941 175 Q HN 0.406 nan 8.270 nan 0.000 0.464 176 N N -1.514 117.200 118.700 0.024 0.000 2.273 176 N HA 0.238 4.965 4.740 -0.022 0.000 0.231 176 N C -0.039 175.520 175.510 0.081 0.000 1.134 176 N CA 0.397 53.474 53.050 0.045 0.000 0.856 176 N CB 0.990 39.502 38.487 0.042 0.000 1.068 176 N HN 0.248 nan 8.380 nan 0.000 0.510 177 G N -0.105 108.734 108.800 0.065 0.000 2.143 177 G HA2 -0.253 3.694 3.960 -0.022 0.000 0.248 177 G HA3 -0.253 3.694 3.960 -0.022 0.000 0.248 177 G C -0.117 174.840 174.900 0.094 0.000 0.991 177 G CA 0.025 45.191 45.100 0.111 0.000 0.689 177 G HN 0.183 nan 8.290 nan 0.000 0.522 178 V N 0.556 120.435 119.914 -0.059 0.000 2.407 178 V HA 0.389 4.496 4.120 -0.022 0.000 0.278 178 V C 1.526 177.510 176.094 -0.184 0.000 1.037 178 V CA -0.042 62.091 62.300 -0.278 0.000 0.900 178 V CB 1.574 33.204 31.823 -0.321 0.000 0.983 178 V HN 0.079 nan 8.190 nan 0.000 0.459 179 V N 3.513 123.307 119.914 -0.199 0.000 2.500 179 V HA 0.111 4.218 4.120 -0.022 0.000 0.243 179 V C 0.801 176.814 176.094 -0.135 0.000 1.039 179 V CA 1.482 63.710 62.300 -0.120 0.000 1.053 179 V CB 0.571 32.345 31.823 -0.082 0.000 0.695 179 V HN 0.997 nan 8.190 nan 0.000 0.463 180 S N -1.581 114.008 115.700 -0.185 0.000 2.595 180 S HA 0.576 5.033 4.470 -0.022 0.000 0.270 180 S C -1.287 173.191 174.600 -0.205 0.000 1.145 180 S CA -0.754 57.348 58.200 -0.163 0.000 0.825 180 S CB 1.581 64.716 63.200 -0.109 0.000 1.107 180 S HN 0.038 nan 8.310 nan 0.000 0.461 181 I N 1.345 121.808 120.570 -0.179 0.000 2.359 181 I HA 0.385 4.542 4.170 -0.022 0.000 0.294 181 I C -1.160 174.885 176.117 -0.119 0.000 0.987 181 I CA -0.869 60.315 61.300 -0.194 0.000 1.225 181 I CB 1.457 39.323 38.000 -0.223 0.000 1.366 181 I HN 0.452 nan 8.210 nan 0.000 0.466 182 L N 7.438 128.596 121.223 -0.109 0.000 2.297 182 L HA 0.331 4.658 4.340 -0.022 0.000 0.277 182 L C -0.431 176.425 176.870 -0.023 0.000 1.040 182 L CA -0.318 54.485 54.840 -0.062 0.000 0.867 182 L CB 0.822 42.832 42.059 -0.082 0.000 1.244 182 L HN 0.403 nan 8.230 nan 0.000 0.433 183 L N 4.042 125.273 121.223 0.013 0.000 2.313 183 L HA 0.479 4.806 4.340 -0.022 0.000 0.282 183 L C 0.558 177.461 176.870 0.056 0.000 1.092 183 L CA 0.375 55.244 54.840 0.047 0.000 0.831 183 L CB 0.727 42.838 42.059 0.087 0.000 1.159 183 L HN 0.736 nan 8.230 nan 0.000 0.442 184 T N 1.840 116.435 114.554 0.067 0.000 2.895 184 T HA 0.911 5.248 4.350 -0.022 0.000 0.283 184 T C -0.024 174.726 174.700 0.083 0.000 1.014 184 T CA -0.373 61.789 62.100 0.104 0.000 1.037 184 T CB 1.707 70.677 68.868 0.170 0.000 1.006 184 T HN 0.874 nan 8.240 nan 0.000 0.468 185 G N 0.063 108.907 108.800 0.074 0.000 2.706 185 G HA2 0.470 4.416 3.960 -0.022 0.000 0.297 185 G HA3 0.470 4.416 3.960 -0.022 0.000 0.297 185 G C 0.653 175.556 174.900 0.005 0.000 1.403 185 G CA -0.258 44.853 45.100 0.018 0.000 0.954 185 G HN 0.924 nan 8.290 nan 0.000 0.500 186 S N 0.280 115.963 115.700 -0.028 0.000 2.383 186 S HA 0.173 4.630 4.470 -0.022 0.000 0.229 186 S C 2.018 176.590 174.600 -0.047 0.000 1.030 186 S CA 1.695 59.859 58.200 -0.059 0.000 1.002 186 S CB -0.256 62.902 63.200 -0.070 0.000 0.829 186 S HN 2.628 nan 8.310 nan 0.000 0.467 187 G N 0.126 108.891 108.800 -0.058 0.000 2.195 187 G HA2 0.309 4.256 3.960 -0.022 0.000 0.224 187 G HA3 0.309 4.256 3.960 -0.022 0.000 0.224 187 G C 1.177 176.125 174.900 0.080 0.000 0.990 187 G CA 0.251 45.332 45.100 -0.031 0.000 0.639 187 G HN 1.952 nan 8.290 nan 0.000 0.514 188 G N -0.263 108.537 108.800 -0.001 0.000 2.760 188 G HA2 0.206 4.153 3.960 -0.022 0.000 0.246 188 G HA3 0.206 4.153 3.960 -0.022 0.000 0.246 188 G C -0.821 174.013 174.900 -0.109 0.000 1.359 188 G CA 0.370 45.441 45.100 -0.048 0.000 0.861 188 G HN 0.868 nan 8.290 nan 0.000 0.541 189 P HA 0.152 nan 4.420 nan 0.000 0.230 189 P C 1.142 178.376 177.300 -0.110 0.000 1.168 189 P CA 0.960 63.886 63.100 -0.289 0.000 0.793 189 P CB 0.069 31.489 31.700 -0.465 0.000 0.851 190 F N -0.004 119.923 119.950 -0.038 0.000 2.660 190 F HA 0.338 4.852 4.527 -0.021 0.000 0.297 190 F C 2.428 178.206 175.800 -0.037 0.000 1.132 190 F CA -0.817 57.134 58.000 -0.081 0.000 1.372 190 F CB -0.187 38.701 39.000 -0.186 0.000 1.003 190 F HN -0.210 nan 8.300 nan 0.000 0.524 191 R N 1.536 122.127 120.500 0.152 0.000 2.139 191 R HA -0.166 4.161 4.340 -0.022 0.000 0.243 191 R C 1.005 177.358 176.300 0.089 0.000 1.145 191 R CA 1.732 57.927 56.100 0.158 0.000 0.976 191 R CB 0.008 30.386 30.300 0.130 0.000 0.866 191 R HN 0.393 nan 8.270 nan 0.000 0.449 192 E N -0.604 119.639 120.200 0.071 0.000 2.583 192 E HA 0.086 4.423 4.350 -0.022 0.000 0.213 192 E C -0.636 175.978 176.600 0.023 0.000 0.989 192 E CA -0.155 56.269 56.400 0.039 0.000 0.991 192 E CB 1.222 30.941 29.700 0.031 0.000 1.040 192 E HN 0.142 nan 8.360 nan 0.000 0.481 193 T N 4.606 119.179 114.554 0.032 0.000 2.834 193 T HA 0.098 4.435 4.350 -0.022 0.000 0.298 193 T C -2.191 172.487 174.700 -0.036 0.000 0.966 193 T CA -1.082 61.009 62.100 -0.014 0.000 1.141 193 T CB 0.596 69.428 68.868 -0.060 0.000 0.905 193 T HN 0.043 nan 8.240 nan 0.000 0.535 194 P HA 0.060 nan 4.420 nan 0.000 0.265 194 P C 1.151 178.423 177.300 -0.047 0.000 1.187 194 P CA -0.152 62.926 63.100 -0.036 0.000 0.766 194 P CB 0.727 32.408 31.700 -0.031 0.000 0.820 195 L N 1.454 122.653 121.223 -0.040 0.000 2.010 195 L HA -0.219 4.107 4.340 -0.022 0.000 0.219 195 L C 1.944 178.795 176.870 -0.032 0.000 1.077 195 L CA 1.775 56.593 54.840 -0.038 0.000 0.773 195 L CB -0.601 41.441 42.059 -0.028 0.000 0.892 195 L HN 0.409 nan 8.230 nan 0.000 0.436 196 R N 0.639 121.122 120.500 -0.028 0.000 4.860 196 R HA -0.008 4.319 4.340 -0.022 0.000 0.191 196 R C -0.077 176.201 176.300 -0.037 0.000 1.936 196 R CA 0.478 56.563 56.100 -0.025 0.000 1.609 196 R CB -0.683 29.606 30.300 -0.019 0.000 1.392 196 R HN 0.299 nan 8.270 nan 0.000 0.844 197 D N -0.607 119.761 120.400 -0.054 0.000 2.424 197 D HA -0.022 4.605 4.640 -0.022 0.000 0.428 197 D C 0.957 177.174 176.300 -0.139 0.000 1.148 197 D CA 0.114 54.062 54.000 -0.088 0.000 0.986 197 D CB 0.294 41.034 40.800 -0.101 0.000 1.461 197 D HN 0.258 nan 8.370 nan 0.000 0.447 198 L N 1.277 122.442 121.223 -0.096 0.000 2.156 198 L HA 0.009 4.336 4.340 -0.022 0.000 0.208 198 L C 2.616 179.527 176.870 0.068 0.000 1.095 198 L CA 1.257 56.051 54.840 -0.076 0.000 0.770 198 L CB -0.221 41.898 42.059 0.099 0.000 0.914 198 L HN -0.028 nan 8.230 nan 0.000 0.439 199 A N -0.156 122.697 122.820 0.055 0.000 2.067 199 A HA -0.166 4.141 4.320 -0.022 0.000 0.219 199 A C 2.332 179.959 177.584 0.072 0.000 1.158 199 A CA 1.903 53.990 52.037 0.084 0.000 0.661 199 A CB -0.660 18.366 19.000 0.042 0.000 0.801 199 A HN 0.491 nan 8.150 nan 0.000 0.452 200 T N -3.411 111.143 114.554 -0.000 0.000 3.060 200 T HA 0.262 4.599 4.350 -0.022 0.000 0.249 200 T C 0.787 175.460 174.700 -0.045 0.000 1.079 200 T CA -0.241 61.851 62.100 -0.014 0.000 1.013 200 T CB -0.370 68.472 68.868 -0.043 0.000 0.975 200 T HN 0.136 nan 8.240 nan 0.000 0.518 201 M N 3.806 123.323 119.600 -0.138 0.000 2.249 201 M HA 0.254 4.721 4.480 -0.022 0.000 0.340 201 M C 0.878 177.217 176.300 0.064 0.000 1.166 201 M CA 0.322 55.459 55.300 -0.272 0.000 1.115 201 M CB 0.406 32.415 32.600 -0.985 0.000 1.606 201 M HN 0.470 nan 8.290 nan 0.000 0.448 202 T N -0.254 114.343 114.554 0.073 0.000 2.938 202 T HA 0.523 4.860 4.350 -0.022 0.000 0.285 202 T C -2.246 172.555 174.700 0.168 0.000 1.028 202 T CA -1.781 60.374 62.100 0.091 0.000 1.005 202 T CB 1.843 70.707 68.868 -0.007 0.000 1.157 202 T HN 0.301 nan 8.240 nan 0.000 0.550 203 P HA -0.010 nan 4.420 nan 0.000 0.217 203 P C 1.075 178.419 177.300 0.073 0.000 1.150 203 P CA 0.847 63.881 63.100 -0.110 0.000 0.832 203 P CB 0.045 31.534 31.700 -0.353 0.000 0.787 204 D N -0.646 119.771 120.400 0.028 0.000 2.117 204 D HA -0.158 4.469 4.640 -0.022 0.000 0.197 204 D C 1.963 178.317 176.300 0.089 0.000 0.987 204 D CA 1.142 55.168 54.000 0.043 0.000 0.829 204 D CB -0.317 40.491 40.800 0.015 0.000 0.961 204 D HN 0.324 nan 8.370 nan 0.000 0.460 205 Q N 0.108 119.992 119.800 0.139 0.000 2.224 205 Q HA -0.019 4.308 4.340 -0.022 0.000 0.203 205 Q C 1.933 178.112 176.000 0.298 0.000 0.970 205 Q CA 1.100 57.031 55.803 0.213 0.000 0.865 205 Q CB 0.055 28.908 28.738 0.191 0.000 0.922 205 Q HN 0.172 nan 8.270 nan 0.000 0.445 206 A N -0.154 122.848 122.820 0.303 0.000 2.132 206 A HA 0.081 4.388 4.320 -0.022 0.000 0.213 206 A C 0.754 178.344 177.584 0.011 0.000 1.154 206 A CA -0.033 52.044 52.037 0.066 0.000 0.753 206 A CB -0.258 18.910 19.000 0.281 0.000 0.826 206 A HN 0.458 nan 8.150 nan 0.000 0.469 217 K N 1.611 122.046 120.400 0.058 0.000 2.076 217 K HA 0.126 4.433 4.320 -0.022 0.000 0.204 217 K C 2.295 178.931 176.600 0.059 0.000 1.051 217 K CA 1.705 58.036 56.287 0.072 0.000 0.949 217 K CB -0.046 32.487 32.500 0.056 0.000 0.726 217 K HN 0.486 nan 8.250 nan 0.000 0.443 218 I N -0.083 120.508 120.570 0.035 0.000 2.248 218 I HA -0.263 3.893 4.170 -0.022 0.000 0.248 218 I C 1.987 178.114 176.117 0.017 0.000 1.107 218 I CA 1.334 62.646 61.300 0.019 0.000 1.373 218 I CB -0.837 37.165 38.000 0.004 0.000 1.055 218 I HN -0.119 nan 8.210 nan 0.000 0.418 219 S N 1.698 117.411 115.700 0.023 0.000 2.359 219 S HA -0.132 4.325 4.470 -0.022 0.000 0.224 219 S C 2.140 176.750 174.600 0.016 0.000 1.035 219 S CA 1.756 59.959 58.200 0.006 0.000 1.018 219 S CB -0.750 62.464 63.200 0.023 0.000 0.876 219 S HN 0.405 nan 8.310 nan 0.000 0.448 220 V N 2.607 122.570 119.914 0.082 0.000 2.307 220 V HA -0.165 3.942 4.120 -0.022 0.000 0.245 220 V C 2.123 178.266 176.094 0.081 0.000 1.045 220 V CA 1.793 64.166 62.300 0.121 0.000 1.024 220 V CB -0.768 31.162 31.823 0.179 0.000 0.651 220 V HN 0.359 nan 8.190 nan 0.000 0.449 221 D N -0.246 120.185 120.400 0.052 0.000 2.182 221 D HA -0.145 4.482 4.640 -0.022 0.000 0.201 221 D C 2.389 178.707 176.300 0.030 0.000 0.986 221 D CA 1.711 55.731 54.000 0.035 0.000 0.847 221 D CB -0.136 40.679 40.800 0.024 0.000 0.942 221 D HN 0.437 nan 8.370 nan 0.000 0.467 222 S N -0.129 115.578 115.700 0.012 0.000 2.371 222 S HA -0.061 4.396 4.470 -0.022 0.000 0.224 222 S C 2.029 176.635 174.600 0.010 0.000 1.029 222 S CA 1.223 59.416 58.200 -0.013 0.000 0.978 222 S CB -0.033 63.142 63.200 -0.041 0.000 0.833 222 S HN 0.232 nan 8.310 nan 0.000 0.466 223 A N 0.805 123.623 122.820 -0.004 0.000 1.877 223 A HA -0.080 4.227 4.320 -0.022 0.000 0.216 223 A C 2.419 180.207 177.584 0.340 0.000 1.186 223 A CA 2.339 54.369 52.037 -0.012 0.000 0.620 223 A CB -1.459 17.399 19.000 -0.236 0.000 0.822 223 A HN 0.752 nan 8.150 nan 0.000 0.443 224 T N -5.124 109.624 114.554 0.324 0.000 3.081 224 T HA 0.236 4.573 4.350 -0.022 0.000 0.255 224 T C 0.872 175.735 174.700 0.272 0.000 1.113 224 T CA 0.809 63.093 62.100 0.307 0.000 1.082 224 T CB -0.354 68.538 68.868 0.040 0.000 0.939 224 T HN 0.440 nan 8.240 nan 0.000 0.506 225 M N -1.160 118.524 119.600 0.139 0.000 2.872 225 M HA -0.206 4.261 4.480 -0.022 0.000 0.200 225 M C 1.013 177.315 176.300 0.003 0.000 0.582 225 M CA 0.751 56.042 55.300 -0.014 0.000 0.706 225 M CB -1.477 30.977 32.600 -0.244 0.000 2.560 225 M HN 0.449 nan 8.290 nan 0.000 0.476 226 M N 0.946 120.563 119.600 0.027 0.000 2.229 226 M HA -0.077 4.390 4.480 -0.022 0.000 0.264 226 M C 1.248 177.561 176.300 0.022 0.000 1.063 226 M CA 2.699 58.010 55.300 0.017 0.000 1.114 226 M CB -0.396 32.209 32.600 0.009 0.000 1.387 226 M HN 0.441 nan 8.290 nan 0.000 0.420 227 N N 0.101 118.811 118.700 0.016 0.000 2.166 227 N HA -0.207 4.520 4.740 -0.022 0.000 0.186 227 N C 1.596 177.119 175.510 0.022 0.000 1.019 227 N CA 1.634 54.694 53.050 0.016 0.000 0.856 227 N CB -0.171 38.316 38.487 0.001 0.000 0.993 227 N HN 0.226 nan 8.380 nan 0.000 0.426 228 K N -0.113 120.291 120.400 0.007 0.000 2.103 228 K HA 0.170 4.476 4.320 -0.022 0.000 0.204 228 K C 1.910 178.559 176.600 0.082 0.000 1.052 228 K CA 1.252 57.554 56.287 0.025 0.000 0.945 228 K CB -1.051 31.437 32.500 -0.020 0.000 0.722 228 K HN 0.292 nan 8.250 nan 0.000 0.443 229 G N 0.738 109.568 108.800 0.050 0.000 2.440 229 G HA2 -0.232 3.715 3.960 -0.022 0.000 0.218 229 G HA3 -0.232 3.715 3.960 -0.022 0.000 0.218 229 G C 1.494 176.489 174.900 0.159 0.000 1.154 229 G CA 1.023 46.161 45.100 0.063 0.000 0.767 229 G HN 0.280 nan 8.290 nan 0.000 0.552 230 L N 0.010 121.309 121.223 0.127 0.000 2.056 230 L HA -0.025 4.302 4.340 -0.022 0.000 0.207 230 L C 2.855 179.847 176.870 0.203 0.000 1.078 230 L CA 1.133 56.064 54.840 0.153 0.000 0.749 230 L CB -0.414 41.705 42.059 0.100 0.000 0.901 230 L HN 0.284 nan 8.230 nan 0.000 0.433 231 E N -0.804 119.509 120.200 0.189 0.000 2.204 231 E HA -0.256 4.081 4.350 -0.022 0.000 0.195 231 E C 1.915 178.705 176.600 0.316 0.000 0.990 231 E CA 1.132 57.687 56.400 0.259 0.000 0.821 231 E CB -0.120 29.636 29.700 0.093 0.000 0.750 231 E HN 0.489 nan 8.360 nan 0.000 0.477 232 Y N 1.316 121.682 120.300 0.109 0.000 2.133 232 Y HA -0.202 4.336 4.550 -0.021 0.000 0.287 232 Y C 1.995 177.886 175.900 -0.015 0.000 1.134 232 Y CA 1.489 59.611 58.100 0.035 0.000 1.133 232 Y CB -0.130 38.322 38.460 -0.012 0.000 0.987 232 Y HN -0.101 nan 8.280 nan 0.000 0.502 233 I N 0.526 121.243 120.570 0.246 0.000 2.163 233 I HA -0.315 3.842 4.170 -0.022 0.000 0.243 233 I C 2.178 178.435 176.117 0.233 0.000 1.085 233 I CA 1.941 63.408 61.300 0.278 0.000 1.347 233 I CB -0.444 37.849 38.000 0.489 0.000 1.044 233 I HN 0.304 nan 8.210 nan 0.000 0.408 234 E N 0.923 121.237 120.200 0.189 0.000 2.077 234 E HA -0.225 4.112 4.350 -0.022 0.000 0.193 234 E C 2.347 178.854 176.600 -0.155 0.000 0.989 234 E CA 1.410 57.849 56.400 0.065 0.000 0.800 234 E CB -0.285 29.437 29.700 0.036 0.000 0.746 234 E HN 0.531 nan 8.360 nan 0.000 0.452 235 A N 1.564 124.303 122.820 -0.135 0.000 1.883 235 A HA -0.212 4.095 4.320 -0.022 0.000 0.217 235 A C 2.051 179.554 177.584 -0.136 0.000 1.186 235 A CA 1.293 53.281 52.037 -0.082 0.000 0.624 235 A CB -0.385 18.708 19.000 0.155 0.000 0.822 235 A HN 0.044 nan 8.150 nan 0.000 0.444 236 R N -1.460 118.828 120.500 -0.353 0.000 2.117 236 R HA -0.223 4.104 4.340 -0.022 0.000 0.243 236 R C 1.994 178.116 176.300 -0.297 0.000 1.143 236 R CA 1.752 57.555 56.100 -0.495 0.000 0.968 236 R CB -0.526 29.116 30.300 -1.098 0.000 0.863 236 R HN 0.820 nan 8.270 nan 0.000 0.444 237 W N 0.171 121.434 121.300 -0.061 0.000 2.452 237 W HA -0.085 4.561 4.660 -0.023 0.000 0.313 237 W C 2.154 178.580 176.519 -0.155 0.000 1.176 237 W CA -0.323 57.005 57.345 -0.029 0.000 1.350 237 W CB -0.706 28.744 29.460 -0.016 0.000 1.148 237 W HN -0.006 nan 8.180 nan 0.000 0.498 238 L N -0.372 120.781 121.223 -0.118 0.000 2.043 238 L HA -0.187 4.140 4.340 -0.022 0.000 0.212 238 L C 1.472 178.007 176.870 -0.559 0.000 1.075 238 L CA 1.963 56.507 54.840 -0.492 0.000 0.752 238 L CB -0.950 40.507 42.059 -1.004 0.000 0.891 238 L HN -0.006 nan 8.230 nan 0.000 0.432 239 F N -1.353 118.593 119.950 -0.008 0.000 2.653 239 F HA 0.242 4.755 4.527 -0.024 0.000 0.304 239 F C 0.970 176.751 175.800 -0.032 0.000 1.092 239 F CA -0.118 57.869 58.000 -0.022 0.000 1.279 239 F CB -0.424 38.542 39.000 -0.056 0.000 1.044 239 F HN 0.155 nan 8.300 nan 0.000 0.564 240 N N 1.749 120.496 118.700 0.079 0.000 2.688 240 N HA -0.226 4.501 4.740 -0.022 0.000 0.258 240 N C -0.712 174.797 175.510 -0.001 0.000 1.016 240 N CA 0.576 53.653 53.050 0.044 0.000 0.747 240 N CB -0.753 37.788 38.487 0.090 0.000 0.895 240 N HN 0.376 nan 8.380 nan 0.000 0.543 241 A N 0.445 123.223 122.820 -0.070 0.000 2.324 241 A HA 0.731 5.038 4.320 -0.022 0.000 0.330 241 A C 0.593 178.059 177.584 -0.197 0.000 1.165 241 A CA 0.074 52.042 52.037 -0.115 0.000 0.813 241 A CB 1.122 20.049 19.000 -0.121 0.000 1.197 241 A HN 0.890 nan 8.150 nan 0.000 0.484 242 S N 0.969 116.580 115.700 -0.147 0.000 2.713 242 S HA 0.595 5.052 4.470 -0.022 0.000 0.277 242 S C 1.263 175.770 174.600 -0.155 0.000 1.168 242 S CA 0.067 58.185 58.200 -0.136 0.000 0.994 242 S CB 1.103 64.262 63.200 -0.068 0.000 1.054 242 S HN 1.702 nan 8.310 nan 0.000 0.555 243 A N 1.078 123.843 122.820 -0.091 0.000 1.930 243 A HA 0.010 4.317 4.320 -0.022 0.000 0.217 243 A C 2.307 179.891 177.584 0.001 0.000 1.175 243 A CA 1.787 53.812 52.037 -0.021 0.000 0.627 243 A CB -1.516 17.506 19.000 0.038 0.000 0.815 243 A HN 1.338 nan 8.150 nan 0.000 0.443 244 S N -0.972 114.718 115.700 -0.016 0.000 2.561 244 S HA -0.032 4.425 4.470 -0.022 0.000 0.225 244 S C 1.249 175.829 174.600 -0.032 0.000 0.977 244 S CA 0.843 59.035 58.200 -0.012 0.000 0.926 244 S CB -0.175 63.017 63.200 -0.012 0.000 0.769 244 S HN 0.682 nan 8.310 nan 0.000 0.533 245 Q N 0.108 119.873 119.800 -0.058 0.000 2.198 245 Q HA 0.381 4.708 4.340 -0.022 0.000 0.209 245 Q C -0.654 175.292 176.000 -0.090 0.000 0.848 245 Q CA -0.090 55.665 55.803 -0.079 0.000 0.974 245 Q CB 0.376 29.058 28.738 -0.093 0.000 1.115 245 Q HN 0.441 nan 8.270 nan 0.000 0.494 246 M N 0.688 120.252 119.600 -0.059 0.000 2.508 246 M HA 0.428 4.895 4.480 -0.022 0.000 0.327 246 M C -0.848 175.474 176.300 0.037 0.000 1.160 246 M CA -0.236 55.045 55.300 -0.031 0.000 0.980 246 M CB 1.817 34.400 32.600 -0.028 0.000 1.693 246 M HN -0.040 nan 8.290 nan 0.000 0.452 247 E N 1.355 121.577 120.200 0.038 0.000 2.287 247 E HA 0.484 4.821 4.350 -0.022 0.000 0.274 247 E C -1.481 175.157 176.600 0.063 0.000 0.896 247 E CA -0.530 55.895 56.400 0.042 0.000 0.788 247 E CB 2.837 32.532 29.700 -0.008 0.000 1.244 247 E HN 0.337 nan 8.360 nan 0.000 0.408 248 V N 4.528 124.489 119.914 0.080 0.000 2.394 248 V HA 0.427 4.534 4.120 -0.022 0.000 0.282 248 V C -0.255 175.862 176.094 0.040 0.000 1.031 248 V CA -0.580 61.764 62.300 0.073 0.000 0.881 248 V CB 1.264 33.135 31.823 0.081 0.000 0.982 248 V HN 0.559 nan 8.190 nan 0.000 0.451 249 L N 5.531 126.783 121.223 0.049 0.000 2.410 249 L HA 0.569 4.895 4.340 -0.022 0.000 0.270 249 L C -0.883 176.052 176.870 0.108 0.000 0.983 249 L CA -0.685 54.199 54.840 0.073 0.000 0.822 249 L CB 1.998 44.103 42.059 0.076 0.000 1.285 249 L HN 0.449 nan 8.230 nan 0.000 0.409 250 I N 4.242 124.875 120.570 0.105 0.000 2.416 250 I HA 0.161 4.318 4.170 -0.022 0.000 0.288 250 I C 0.069 176.304 176.117 0.197 0.000 1.051 250 I CA 0.141 61.498 61.300 0.095 0.000 1.375 250 I CB 0.534 38.567 38.000 0.056 0.000 1.407 250 I HN 0.568 nan 8.210 nan 0.000 0.516 251 H N 8.126 127.213 119.070 0.030 0.000 2.974 251 H HA 0.245 4.788 4.556 -0.021 0.000 0.285 251 H C -2.260 173.019 175.328 -0.081 0.000 1.227 251 H CA -1.578 54.436 56.048 -0.056 0.000 1.569 251 H CB 2.094 31.896 29.762 0.066 0.000 1.648 251 H HN 0.253 nan 8.280 nan 0.000 0.521 252 P HA -0.217 nan 4.420 nan 0.000 0.216 252 P C 1.104 178.181 177.300 -0.371 0.000 1.157 252 P CA 1.407 64.343 63.100 -0.274 0.000 0.880 252 P CB 0.424 32.014 31.700 -0.183 0.000 0.791 253 Q N -1.224 118.225 119.800 -0.584 0.000 2.297 253 Q HA 0.049 4.376 4.340 -0.022 0.000 0.204 253 Q C 0.860 176.634 176.000 -0.376 0.000 0.962 253 Q CA 0.763 56.313 55.803 -0.421 0.000 0.879 253 Q CB -0.880 27.658 28.738 -0.335 0.000 0.947 253 Q HN 0.005 nan 8.270 nan 0.000 0.462 254 S N -1.015 114.315 115.700 -0.617 0.000 3.682 254 S HA -0.140 4.317 4.470 -0.022 0.000 0.354 254 S C 0.778 175.429 174.600 0.086 0.000 1.034 254 S CA 0.442 58.571 58.200 -0.119 0.000 1.084 254 S CB -1.524 61.660 63.200 -0.027 0.000 0.903 254 S HN 0.273 nan 8.310 nan 0.000 0.470 255 V N -0.173 119.852 119.914 0.185 0.000 2.599 255 V HA 0.136 4.243 4.120 -0.022 0.000 0.245 255 V C 1.123 177.179 176.094 -0.063 0.000 1.046 255 V CA 1.048 63.374 62.300 0.043 0.000 1.065 255 V CB -0.022 31.822 31.823 0.036 0.000 0.703 255 V HN 0.626 nan 8.190 nan 0.000 0.464 256 I N 0.647 121.316 120.570 0.166 0.000 2.396 256 I HA 0.123 4.280 4.170 -0.022 0.000 0.289 256 I C 1.368 177.555 176.117 0.117 0.000 1.056 256 I CA -0.142 61.164 61.300 0.010 0.000 1.365 256 I CB 0.841 38.799 38.000 -0.070 0.000 1.407 256 I HN 0.264 nan 8.210 nan 0.000 0.509 257 H N 3.382 122.503 119.070 0.085 0.000 2.482 257 H HA 0.266 4.808 4.556 -0.022 0.000 0.286 257 H C 0.328 175.681 175.328 0.041 0.000 1.017 257 H CA 0.138 56.221 56.048 0.058 0.000 1.322 257 H CB 0.537 30.316 29.762 0.028 0.000 1.426 257 H HN 0.562 nan 8.280 nan 0.000 0.546 258 S N -1.088 114.695 115.700 0.138 0.000 2.735 258 S HA 0.350 4.807 4.470 -0.022 0.000 0.279 258 S C -1.173 173.434 174.600 0.012 0.000 0.989 258 S CA -0.760 57.478 58.200 0.063 0.000 0.883 258 S CB 0.720 63.951 63.200 0.052 0.000 1.117 258 S HN 0.121 nan 8.310 nan 0.000 0.458 259 M N 1.431 121.012 119.600 -0.031 0.000 2.719 259 M HA 0.820 5.286 4.480 -0.022 0.000 0.291 259 M C -1.330 174.907 176.300 -0.106 0.000 1.264 259 M CA -1.037 54.227 55.300 -0.059 0.000 0.811 259 M CB 1.875 34.430 32.600 -0.075 0.000 1.756 259 M HN 0.322 nan 8.290 nan 0.000 0.464 260 V N 0.855 120.706 119.914 -0.106 0.000 2.668 260 V HA 0.479 4.586 4.120 -0.022 0.000 0.304 260 V C -0.877 175.094 176.094 -0.205 0.000 1.071 260 V CA -0.657 61.515 62.300 -0.212 0.000 0.894 260 V CB 2.184 33.833 31.823 -0.291 0.000 1.008 260 V HN 0.750 nan 8.190 nan 0.000 0.425 261 R N 2.997 123.340 120.500 -0.261 0.000 2.265 261 R HA 0.563 4.890 4.340 -0.022 0.000 0.319 261 R C -1.491 174.649 176.300 -0.266 0.000 1.006 261 R CA -0.305 55.697 56.100 -0.163 0.000 0.880 261 R CB 0.921 31.149 30.300 -0.119 0.000 1.077 261 R HN 0.662 nan 8.270 nan 0.000 0.454 262 Y N 1.278 121.541 120.300 -0.062 0.000 2.519 262 Y HA 0.117 4.654 4.550 -0.022 0.000 0.324 262 Y C 1.634 177.507 175.900 -0.044 0.000 1.214 262 Y CA -0.432 57.636 58.100 -0.052 0.000 1.260 262 Y CB 1.228 39.658 38.460 -0.050 0.000 1.311 262 Y HN 0.564 nan 8.280 nan 0.000 0.505 263 Q N 0.296 120.184 119.800 0.146 0.000 2.096 263 Q HA -0.207 4.120 4.340 -0.022 0.000 0.204 263 Q C 0.951 176.981 176.000 0.050 0.000 0.982 263 Q CA 1.915 57.758 55.803 0.066 0.000 0.850 263 Q CB -0.173 28.598 28.738 0.056 0.000 0.901 263 Q HN 0.799 nan 8.270 nan 0.000 0.422 264 D N -1.818 118.616 120.400 0.058 0.000 2.363 264 D HA 0.025 4.652 4.640 -0.022 0.000 0.226 264 D C 1.079 177.389 176.300 0.017 0.000 1.020 264 D CA 0.922 54.935 54.000 0.021 0.000 0.892 264 D CB 0.138 40.936 40.800 -0.003 0.000 0.900 264 D HN 0.339 nan 8.370 nan 0.000 0.531 265 G N -0.708 108.114 108.800 0.037 0.000 2.279 265 G HA2 -0.283 3.664 3.960 -0.022 0.000 0.223 265 G HA3 -0.283 3.664 3.960 -0.022 0.000 0.223 265 G C 0.559 175.475 174.900 0.028 0.000 1.015 265 G CA 0.070 45.182 45.100 0.020 0.000 0.621 265 G HN 0.422 nan 8.290 nan 0.000 0.506 266 S N -0.104 115.616 115.700 0.033 0.000 2.558 266 S HA 0.416 4.873 4.470 -0.022 0.000 0.287 266 S C 0.322 174.986 174.600 0.107 0.000 1.321 266 S CA 0.441 58.655 58.200 0.023 0.000 1.048 266 S CB 1.604 64.765 63.200 -0.065 0.000 0.844 266 S HN 0.902 nan 8.310 nan 0.000 0.512 267 V N 5.022 124.968 119.914 0.053 0.000 2.444 267 V HA 0.402 4.509 4.120 -0.022 0.000 0.294 267 V C -0.317 175.813 176.094 0.060 0.000 1.022 267 V CA -0.580 61.759 62.300 0.065 0.000 0.850 267 V CB 1.292 33.098 31.823 -0.028 0.000 0.992 267 V HN 0.662 nan 8.190 nan 0.000 0.426 268 L N 4.338 125.641 121.223 0.132 0.000 2.309 268 L HA 0.948 5.274 4.340 -0.022 0.000 0.282 268 L C 0.207 177.098 176.870 0.035 0.000 1.036 268 L CA -0.379 54.509 54.840 0.080 0.000 0.806 268 L CB 1.725 43.864 42.059 0.134 0.000 1.220 268 L HN 0.737 nan 8.230 nan 0.000 0.429 269 A N 2.642 125.470 122.820 0.013 0.000 2.527 269 A HA 0.649 4.956 4.320 -0.022 0.000 0.293 269 A C -1.471 176.123 177.584 0.017 0.000 1.117 269 A CA -0.551 51.487 52.037 0.002 0.000 0.723 269 A CB 2.343 21.332 19.000 -0.019 0.000 1.313 269 A HN 0.611 nan 8.150 nan 0.000 0.411 270 Q N 0.972 120.785 119.800 0.021 0.000 2.337 270 Q HA 0.699 5.026 4.340 -0.022 0.000 0.266 270 Q C -1.826 174.144 176.000 -0.049 0.000 1.023 270 Q CA -0.399 55.419 55.803 0.026 0.000 0.829 270 Q CB 1.352 30.125 28.738 0.059 0.000 1.306 270 Q HN 0.725 nan 8.270 nan 0.000 0.449 271 L N 1.228 122.403 121.223 -0.080 0.000 2.333 271 L HA 0.991 5.318 4.340 -0.022 0.000 0.263 271 L C 0.203 176.934 176.870 -0.232 0.000 1.014 271 L CA -0.991 53.704 54.840 -0.242 0.000 0.820 271 L CB 2.346 44.387 42.059 -0.030 0.000 1.352 271 L HN 0.822 nan 8.230 nan 0.000 0.421 272 G N -0.004 108.573 108.800 -0.372 0.000 2.321 272 G HA2 0.266 4.213 3.960 -0.022 0.000 0.296 272 G HA3 0.266 4.213 3.960 -0.022 0.000 0.296 272 G C -1.749 173.153 174.900 0.003 0.000 1.287 272 G CA -0.638 44.413 45.100 -0.081 0.000 0.846 272 G HN 0.373 nan 8.290 nan 0.000 0.508 273 E N 0.543 120.788 120.200 0.075 0.000 2.371 273 E HA 0.273 4.610 4.350 -0.022 0.000 0.257 273 E C -1.329 175.356 176.600 0.142 0.000 1.134 273 E CA -1.394 55.046 56.400 0.067 0.000 0.919 273 E CB 1.547 31.264 29.700 0.029 0.000 1.025 273 E HN 0.275 nan 8.360 nan 0.000 0.438 274 P HA -0.074 nan 4.420 nan 0.000 0.242 274 P C 0.117 177.414 177.300 -0.006 0.000 1.197 274 P CA 0.299 63.419 63.100 0.035 0.000 0.765 274 P CB 0.250 31.958 31.700 0.014 0.000 0.936 275 D N 0.741 121.150 120.400 0.016 0.000 2.412 275 D HA -0.025 4.602 4.640 -0.022 0.000 0.257 275 D C 1.392 177.691 176.300 -0.002 0.000 1.217 275 D CA 0.119 54.124 54.000 0.008 0.000 0.897 275 D CB 0.610 41.423 40.800 0.022 0.000 1.132 275 D HN -0.159 nan 8.370 nan 0.000 0.493 276 M N 3.756 123.346 119.600 -0.017 0.000 2.446 276 M HA -0.117 4.350 4.480 -0.022 0.000 0.263 276 M C 1.724 178.020 176.300 -0.006 0.000 1.066 276 M CA 0.947 56.232 55.300 -0.025 0.000 1.087 276 M CB -0.444 32.138 32.600 -0.031 0.000 1.406 276 M HN 0.440 nan 8.290 nan 0.000 0.459 277 R N -0.954 119.552 120.500 0.010 0.000 2.193 277 R HA -0.090 4.237 4.340 -0.022 0.000 0.229 277 R C 2.018 178.342 176.300 0.039 0.000 1.110 277 R CA 1.408 57.520 56.100 0.020 0.000 0.988 277 R CB -0.425 29.896 30.300 0.036 0.000 0.871 277 R HN 0.363 nan 8.270 nan 0.000 0.458 278 T N 1.217 115.800 114.554 0.049 0.000 2.732 278 T HA -0.049 4.288 4.350 -0.022 0.000 0.261 278 T C -1.027 173.731 174.700 0.096 0.000 1.040 278 T CA 1.101 63.248 62.100 0.079 0.000 1.145 278 T CB -0.753 68.168 68.868 0.088 0.000 0.866 278 T HN 0.260 nan 8.240 nan 0.000 0.427 279 P HA 0.096 nan 4.420 nan 0.000 0.218 279 P C 1.549 178.904 177.300 0.091 0.000 1.152 279 P CA 0.880 64.022 63.100 0.069 0.000 0.826 279 P CB -0.160 31.539 31.700 -0.002 0.000 0.790 280 I N 0.484 121.072 120.570 0.031 0.000 2.179 280 I HA -0.224 3.933 4.170 -0.022 0.000 0.242 280 I C 2.602 178.711 176.117 -0.013 0.000 1.088 280 I CA 1.589 62.883 61.300 -0.011 0.000 1.357 280 I CB -0.745 37.230 38.000 -0.041 0.000 1.051 280 I HN -0.091 nan 8.210 nan 0.000 0.409 281 A N -0.254 122.580 122.820 0.023 0.000 2.015 281 A HA -0.267 4.040 4.320 -0.022 0.000 0.219 281 A C 2.296 179.939 177.584 0.099 0.000 1.163 281 A CA 1.603 53.657 52.037 0.029 0.000 0.646 281 A CB -1.000 18.044 19.000 0.074 0.000 0.806 281 A HN 0.585 nan 8.150 nan 0.000 0.448 282 H N 0.949 120.057 119.070 0.064 0.000 2.293 282 H HA -0.152 4.391 4.556 -0.023 0.000 0.300 282 H C 2.243 177.655 175.328 0.139 0.000 1.082 282 H CA 2.649 58.771 56.048 0.123 0.000 1.308 282 H CB -0.448 29.385 29.762 0.119 0.000 1.375 282 H HN 0.539 nan 8.280 nan 0.000 0.495 283 T N -0.697 113.771 114.554 -0.143 0.000 2.674 283 T HA -0.176 4.161 4.350 -0.022 0.000 0.265 283 T C 2.405 177.064 174.700 -0.067 0.000 1.039 283 T CA 1.752 63.714 62.100 -0.229 0.000 1.150 283 T CB -0.686 68.090 68.868 -0.153 0.000 0.864 283 T HN 0.278 nan 8.240 nan 0.000 0.427 284 M N 1.231 120.807 119.600 -0.040 0.000 2.202 284 M HA 0.017 4.484 4.480 -0.022 0.000 0.262 284 M C 2.736 179.210 176.300 0.290 0.000 1.063 284 M CA 1.889 57.198 55.300 0.016 0.000 1.097 284 M CB -0.398 31.973 32.600 -0.382 0.000 1.382 284 M HN 0.547 nan 8.290 nan 0.000 0.413 285 A N -1.298 121.656 122.820 0.223 0.000 2.044 285 A HA -0.022 4.284 4.320 -0.022 0.000 0.213 285 A C 0.474 178.162 177.584 0.174 0.000 1.169 285 A CA -0.445 51.739 52.037 0.244 0.000 0.724 285 A CB -0.523 18.589 19.000 0.186 0.000 0.840 285 A HN 0.607 nan 8.150 nan 0.000 0.463 286 W N 2.542 123.787 121.300 -0.091 0.000 2.579 286 W HA 0.003 4.655 4.660 -0.014 0.000 0.335 286 W C -1.389 175.126 176.519 -0.008 0.000 1.143 286 W CA 0.264 57.554 57.345 -0.093 0.000 1.323 286 W CB 0.670 30.021 29.460 -0.181 0.000 1.161 286 W HN 0.162 nan 8.180 nan 0.000 0.567 287 P HA -0.048 nan 4.420 nan 0.000 0.249 287 P C -0.356 176.776 177.300 -0.281 0.000 1.241 287 P CA 0.745 63.294 63.100 -0.918 0.000 0.781 287 P CB 0.118 31.230 31.700 -0.980 0.000 1.088 288 N N 0.738 119.370 118.700 -0.114 0.000 2.620 288 N HA 0.368 5.094 4.740 -0.022 0.000 0.307 288 N C 0.479 176.016 175.510 0.044 0.000 1.316 288 N CA -0.421 52.606 53.050 -0.038 0.000 0.931 288 N CB 0.849 39.297 38.487 -0.065 0.000 1.116 288 N HN -0.061 nan 8.380 nan 0.000 0.573 289 R N -0.246 120.281 120.500 0.045 0.000 2.799 289 R HA 0.672 4.999 4.340 -0.022 0.000 0.270 289 R C -0.846 175.502 176.300 0.080 0.000 1.010 289 R CA -0.737 55.420 56.100 0.096 0.000 0.916 289 R CB 1.589 31.958 30.300 0.115 0.000 1.228 289 R HN 0.485 nan 8.270 nan 0.000 0.469 290 V N -2.077 117.914 119.914 0.129 0.000 3.202 290 V HA 0.532 4.639 4.120 -0.022 0.000 0.306 290 V C -0.455 175.733 176.094 0.156 0.000 1.283 290 V CA -1.365 61.030 62.300 0.158 0.000 1.065 290 V CB 2.056 34.034 31.823 0.259 0.000 1.079 290 V HN 0.731 nan 8.190 nan 0.000 0.448 291 N N 0.672 119.469 118.700 0.163 0.000 2.525 291 N HA 0.488 5.215 4.740 -0.022 0.000 0.271 291 N C 0.739 176.328 175.510 0.131 0.000 1.194 291 N CA 0.197 53.322 53.050 0.125 0.000 0.964 291 N CB 1.337 39.886 38.487 0.103 0.000 1.126 291 N HN 0.964 nan 8.380 nan 0.000 0.452 292 S N -0.152 115.608 115.700 0.100 0.000 2.604 292 S HA 0.277 4.734 4.470 -0.022 0.000 0.235 292 S C 1.332 175.980 174.600 0.079 0.000 1.043 292 S CA 0.101 58.358 58.200 0.096 0.000 0.997 292 S CB 0.454 63.704 63.200 0.083 0.000 0.956 292 S HN 0.872 nan 8.310 nan 0.000 0.535 293 G N 1.070 109.897 108.800 0.047 0.000 2.159 293 G HA2 -0.230 3.717 3.960 -0.022 0.000 0.256 293 G HA3 -0.230 3.717 3.960 -0.022 0.000 0.256 293 G C 0.017 174.931 174.900 0.022 0.000 0.977 293 G CA 0.072 45.177 45.100 0.008 0.000 0.652 293 G HN 0.726 nan 8.290 nan 0.000 0.531 294 V N 1.297 121.233 119.914 0.038 0.000 2.583 294 V HA 0.351 4.458 4.120 -0.022 0.000 0.287 294 V C 1.174 177.285 176.094 0.028 0.000 1.051 294 V CA -0.104 62.217 62.300 0.036 0.000 1.010 294 V CB 1.639 33.490 31.823 0.046 0.000 0.988 294 V HN 0.521 nan 8.190 nan 0.000 0.478 295 K N 6.051 126.463 120.400 0.020 0.000 2.472 295 K HA 0.107 4.414 4.320 -0.022 0.000 0.280 295 K C -2.382 174.227 176.600 0.015 0.000 1.028 295 K CA -0.909 55.386 56.287 0.013 0.000 1.045 295 K CB 0.384 32.887 32.500 0.005 0.000 0.902 295 K HN 0.386 nan 8.250 nan 0.000 0.478 296 P HA -0.047 nan 4.420 nan 0.000 0.267 296 P C -0.451 176.851 177.300 0.003 0.000 1.209 296 P CA -0.145 62.973 63.100 0.030 0.000 0.763 296 P CB 0.471 32.197 31.700 0.043 0.000 0.816 297 L N 3.616 124.826 121.223 -0.022 0.000 2.628 297 L HA -0.060 4.266 4.340 -0.022 0.000 0.274 297 L C 0.677 177.461 176.870 -0.144 0.000 1.209 297 L CA 0.754 55.504 54.840 -0.151 0.000 0.930 297 L CB 0.091 41.974 42.059 -0.294 0.000 1.183 297 L HN 0.387 nan 8.230 nan 0.000 0.492 298 D N 4.782 125.084 120.400 -0.163 0.000 2.499 298 D HA 0.074 4.701 4.640 -0.022 0.000 0.225 298 D C 0.904 177.134 176.300 -0.117 0.000 1.124 298 D CA -0.316 53.645 54.000 -0.065 0.000 0.938 298 D CB 0.377 41.156 40.800 -0.035 0.000 1.014 298 D HN 0.316 nan 8.370 nan 0.000 0.517 299 F N 0.591 120.545 119.950 0.007 0.000 2.346 299 F HA -0.199 4.315 4.527 -0.022 0.000 0.301 299 F C 2.477 178.281 175.800 0.006 0.000 1.070 299 F CA 0.652 58.656 58.000 0.007 0.000 1.407 299 F CB -0.129 38.875 39.000 0.007 0.000 1.072 299 F HN 0.436 nan 8.300 nan 0.000 0.543 300 C N -0.377 119.002 119.300 0.131 0.000 2.626 300 C HA 0.055 4.502 4.460 -0.022 0.000 0.266 300 C C 1.288 176.299 174.990 0.034 0.000 1.317 300 C CA 0.088 59.154 59.018 0.081 0.000 1.716 300 C CB -1.240 26.543 27.740 0.070 0.000 1.819 300 C HN 0.194 nan 8.230 nan 0.000 0.578 301 K N 0.669 121.071 120.400 0.003 0.000 3.163 301 K HA 0.404 4.711 4.320 -0.022 0.000 0.186 301 K C -1.202 175.375 176.600 -0.039 0.000 1.111 301 K CA -0.181 56.097 56.287 -0.015 0.000 0.918 301 K CB 0.570 33.059 32.500 -0.019 0.000 1.059 301 K HN 0.102 nan 8.250 nan 0.000 0.558 302 L N -0.022 121.184 121.223 -0.029 0.000 2.333 302 L HA 0.414 4.741 4.340 -0.022 0.000 0.263 302 L C 0.157 177.013 176.870 -0.023 0.000 1.014 302 L CA -0.566 54.248 54.840 -0.043 0.000 0.820 302 L CB 1.999 44.025 42.059 -0.056 0.000 1.352 302 L HN 0.034 nan 8.230 nan 0.000 0.421 303 S N 0.473 116.151 115.700 -0.036 0.000 2.601 303 S HA 0.697 5.154 4.470 -0.022 0.000 0.271 303 S C 0.053 174.640 174.600 -0.023 0.000 1.305 303 S CA -0.455 57.725 58.200 -0.034 0.000 1.022 303 S CB 1.265 64.432 63.200 -0.056 0.000 0.940 303 S HN 0.775 nan 8.310 nan 0.000 0.525 304 A N 2.143 124.953 122.820 -0.017 0.000 2.561 304 A HA 0.270 4.577 4.320 -0.022 0.000 0.234 304 A C -0.127 177.439 177.584 -0.029 0.000 1.055 304 A CA 0.024 52.058 52.037 -0.006 0.000 0.756 304 A CB -0.406 18.589 19.000 -0.008 0.000 0.986 304 A HN 0.757 nan 8.150 nan 0.000 0.505 305 L N 2.842 124.061 121.223 -0.006 0.000 2.264 305 L HA 0.502 4.828 4.340 -0.022 0.000 0.289 305 L C 0.745 177.471 176.870 -0.241 0.000 1.044 305 L CA -0.374 54.443 54.840 -0.039 0.000 0.807 305 L CB 1.089 43.206 42.059 0.097 0.000 1.192 305 L HN 0.938 nan 8.230 nan 0.000 0.425 306 T N -0.948 113.354 114.554 -0.421 0.000 2.907 306 T HA 0.814 5.151 4.350 -0.022 0.000 0.290 306 T C -0.672 173.475 174.700 -0.923 0.000 1.066 306 T CA -0.668 61.143 62.100 -0.482 0.000 1.012 306 T CB 1.958 70.720 68.868 -0.177 0.000 1.184 306 T HN 0.204 nan 8.240 nan 0.000 0.522 307 F N -0.708 119.302 119.950 0.101 0.000 2.645 307 F HA 0.835 5.350 4.527 -0.021 0.000 0.310 307 F C -0.103 175.726 175.800 0.048 0.000 1.102 307 F CA -0.956 57.093 58.000 0.082 0.000 0.952 307 F CB 2.201 41.221 39.000 0.033 0.000 1.326 307 F HN 1.096 nan 8.300 nan 0.000 0.456 308 A N 0.713 123.661 122.820 0.213 0.000 2.594 308 A HA 0.838 5.145 4.320 -0.022 0.000 0.296 308 A C -1.584 176.054 177.584 0.090 0.000 1.061 308 A CA -0.480 51.629 52.037 0.121 0.000 0.689 308 A CB 0.883 19.934 19.000 0.086 0.000 1.280 308 A HN 1.370 nan 8.150 nan 0.000 0.406 309 A N 2.296 125.144 122.820 0.047 0.000 2.340 309 A HA 0.764 5.071 4.320 -0.022 0.000 0.268 309 A C -2.070 175.509 177.584 -0.009 0.000 1.100 309 A CA -1.218 50.821 52.037 0.002 0.000 0.803 309 A CB -0.381 18.598 19.000 -0.036 0.000 1.043 309 A HN 0.657 nan 8.150 nan 0.000 0.488 310 P HA 0.202 nan 4.420 nan 0.000 0.275 310 P C -1.251 175.991 177.300 -0.096 0.000 1.228 310 P CA -0.116 62.970 63.100 -0.023 0.000 0.786 310 P CB 0.972 32.625 31.700 -0.077 0.000 0.927 311 D N 1.360 121.823 120.400 0.106 0.000 2.280 311 D HA 0.112 4.739 4.640 -0.022 0.000 0.236 311 D C 0.629 177.023 176.300 0.156 0.000 1.082 311 D CA -0.685 53.322 54.000 0.012 0.000 0.834 311 D CB 0.452 41.281 40.800 0.049 0.000 1.100 311 D HN 0.310 nan 8.370 nan 0.000 0.486 312 Y N 1.469 121.836 120.300 0.112 0.000 2.421 312 Y HA -0.125 4.412 4.550 -0.022 0.000 0.292 312 Y C 1.575 177.512 175.900 0.062 0.000 1.136 312 Y CA 0.099 58.254 58.100 0.092 0.000 1.255 312 Y CB 0.428 38.913 38.460 0.041 0.000 0.991 312 Y HN 0.396 nan 8.280 nan 0.000 0.552 313 D N 0.008 120.511 120.400 0.172 0.000 2.224 313 D HA -0.120 4.507 4.640 -0.022 0.000 0.205 313 D C 2.036 178.351 176.300 0.024 0.000 0.965 313 D CA 0.887 54.936 54.000 0.081 0.000 0.852 313 D CB -0.125 40.701 40.800 0.044 0.000 0.947 313 D HN 0.369 nan 8.370 nan 0.000 0.494 314 R N -0.371 120.115 120.500 -0.024 0.000 2.189 314 R HA -0.032 4.295 4.340 -0.022 0.000 0.203 314 R C 0.124 176.252 176.300 -0.287 0.000 1.012 314 R CA 0.430 56.387 56.100 -0.238 0.000 1.015 314 R CB 0.253 30.278 30.300 -0.458 0.000 0.938 314 R HN 0.091 nan 8.270 nan 0.000 0.472 315 Y N 0.013 120.388 120.300 0.125 0.000 2.562 315 Y HA 0.386 4.923 4.550 -0.021 0.000 0.363 315 Y C -2.040 173.914 175.900 0.090 0.000 0.991 315 Y CA -2.499 55.671 58.100 0.116 0.000 1.121 315 Y CB 1.653 40.191 38.460 0.131 0.000 1.159 315 Y HN 0.104 nan 8.280 nan 0.000 0.651 316 P HA -0.204 nan 4.420 nan 0.000 0.216 316 P C 1.234 178.534 177.300 -0.000 0.000 1.150 316 P CA 1.616 64.744 63.100 0.047 0.000 0.843 316 P CB 0.292 31.993 31.700 0.000 0.000 0.787 317 C N -1.401 117.912 119.300 0.021 0.000 2.410 317 C HA -0.095 4.352 4.460 -0.022 0.000 0.281 317 C C 2.663 177.632 174.990 -0.034 0.000 1.318 317 C CA 0.448 59.458 59.018 -0.012 0.000 1.776 317 C CB -1.922 25.816 27.740 -0.003 0.000 1.942 317 C HN 0.248 nan 8.230 nan 0.000 0.508 318 L N 0.668 121.886 121.223 -0.009 0.000 2.017 318 L HA -0.165 4.162 4.340 -0.022 0.000 0.208 318 L C 2.659 179.375 176.870 -0.255 0.000 1.073 318 L CA 1.684 56.480 54.840 -0.075 0.000 0.745 318 L CB -0.435 41.657 42.059 0.055 0.000 0.894 318 L HN 0.205 nan 8.230 nan 0.000 0.432 319 K N 0.281 120.452 120.400 -0.383 0.000 2.026 319 K HA -0.200 4.107 4.320 -0.022 0.000 0.208 319 K C 2.006 178.430 176.600 -0.294 0.000 1.048 319 K CA 1.503 57.456 56.287 -0.555 0.000 0.929 319 K CB -0.625 31.517 32.500 -0.596 0.000 0.713 319 K HN 0.239 nan 8.250 nan 0.000 0.439 320 L N -0.224 120.892 121.223 -0.179 0.000 2.013 320 L HA -0.240 4.087 4.340 -0.022 0.000 0.212 320 L C 2.176 179.001 176.870 -0.075 0.000 1.073 320 L CA 1.727 56.506 54.840 -0.103 0.000 0.753 320 L CB -0.526 41.493 42.059 -0.066 0.000 0.890 320 L HN 0.341 nan 8.230 nan 0.000 0.432 321 A N -0.673 122.099 122.820 -0.080 0.000 1.902 321 A HA -0.262 4.045 4.320 -0.022 0.000 0.217 321 A C 2.169 179.737 177.584 -0.026 0.000 1.181 321 A CA 1.919 53.946 52.037 -0.017 0.000 0.623 321 A CB -0.462 18.535 19.000 -0.005 0.000 0.818 321 A HN 0.453 nan 8.150 nan 0.000 0.443 322 M N -0.755 118.700 119.600 -0.241 0.000 2.117 322 M HA -0.164 4.303 4.480 -0.022 0.000 0.262 322 M C 2.041 178.322 176.300 -0.032 0.000 1.065 322 M CA 1.725 56.834 55.300 -0.318 0.000 1.114 322 M CB -0.331 31.921 32.600 -0.580 0.000 1.361 322 M HN 0.498 nan 8.290 nan 0.000 0.408 323 E N 0.277 120.438 120.200 -0.064 0.000 2.028 323 E HA -0.148 4.189 4.350 -0.022 0.000 0.191 323 E C 2.080 178.712 176.600 0.052 0.000 0.988 323 E CA 1.257 57.650 56.400 -0.011 0.000 0.799 323 E CB -0.277 29.393 29.700 -0.050 0.000 0.755 323 E HN 0.513 nan 8.360 nan 0.000 0.447 324 A N 0.756 123.606 122.820 0.049 0.000 2.084 324 A HA -0.209 4.098 4.320 -0.022 0.000 0.221 324 A C 1.907 179.559 177.584 0.113 0.000 1.161 324 A CA 1.056 53.132 52.037 0.065 0.000 0.653 324 A CB -0.705 18.329 19.000 0.058 0.000 0.802 324 A HN 0.315 nan 8.150 nan 0.000 0.457 325 F N 0.675 120.659 119.950 0.056 0.000 2.163 325 F HA -0.084 4.430 4.527 -0.022 0.000 0.297 325 F C 2.122 177.951 175.800 0.048 0.000 1.094 325 F CA 1.772 59.824 58.000 0.086 0.000 1.290 325 F CB 0.087 39.172 39.000 0.142 0.000 1.017 325 F HN 0.201 nan 8.300 nan 0.000 0.483 326 E N 0.067 120.402 120.200 0.225 0.000 2.338 326 E HA -0.182 4.154 4.350 -0.022 0.000 0.197 326 E C 1.934 178.546 176.600 0.019 0.000 1.007 326 E CA 0.791 57.263 56.400 0.120 0.000 0.849 326 E CB -0.368 29.402 29.700 0.117 0.000 0.774 326 E HN 0.630 nan 8.360 nan 0.000 0.506 327 Q N -0.295 119.508 119.800 0.005 0.000 2.331 327 Q HA 0.180 4.506 4.340 -0.022 0.000 0.203 327 Q C 0.556 176.532 176.000 -0.039 0.000 0.944 327 Q CA 0.618 56.414 55.803 -0.011 0.000 0.892 327 Q CB 0.676 29.413 28.738 -0.001 0.000 0.983 327 Q HN 0.231 nan 8.270 nan 0.000 0.482 328 G N -0.455 108.293 108.800 -0.086 0.000 2.459 328 G HA2 -0.159 3.788 3.960 -0.022 0.000 0.685 328 G HA3 -0.159 3.788 3.960 -0.022 0.000 0.685 328 G C -0.367 174.490 174.900 -0.072 0.000 1.303 328 G CA -0.775 44.272 45.100 -0.087 0.000 0.907 328 G HN -0.080 nan 8.290 nan 0.000 0.632 329 Q N -0.380 119.390 119.800 -0.050 0.000 2.368 329 Q HA -0.101 4.226 4.340 -0.022 0.000 0.210 329 Q C 2.854 178.826 176.000 -0.045 0.000 0.982 329 Q CA 2.207 57.980 55.803 -0.049 0.000 0.884 329 Q CB -0.441 28.242 28.738 -0.091 0.000 0.933 329 Q HN 1.070 nan 8.270 nan 0.000 0.460 330 A N 0.666 123.464 122.820 -0.037 0.000 1.898 330 A HA -0.019 4.288 4.320 -0.022 0.000 0.216 330 A C 2.296 179.868 177.584 -0.021 0.000 1.181 330 A CA 1.624 53.643 52.037 -0.029 0.000 0.620 330 A CB -0.520 18.466 19.000 -0.024 0.000 0.819 330 A HN 0.357 nan 8.150 nan 0.000 0.442 331 A N -0.258 122.552 122.820 -0.017 0.000 1.930 331 A HA -0.058 4.249 4.320 -0.022 0.000 0.217 331 A C 2.438 180.028 177.584 0.010 0.000 1.175 331 A CA 2.404 54.438 52.037 -0.005 0.000 0.627 331 A CB -1.275 17.723 19.000 -0.003 0.000 0.815 331 A HN 0.725 nan 8.150 nan 0.000 0.443 332 T N -3.387 111.177 114.554 0.017 0.000 2.812 332 T HA -0.115 4.222 4.350 -0.022 0.000 0.264 332 T C 1.807 176.521 174.700 0.023 0.000 1.042 332 T CA 2.008 64.138 62.100 0.052 0.000 1.140 332 T CB -0.991 67.937 68.868 0.100 0.000 0.870 332 T HN 0.279 nan 8.240 nan 0.000 0.445 333 T N 1.992 116.541 114.554 -0.007 0.000 2.788 333 T HA 0.160 4.497 4.350 -0.022 0.000 0.268 333 T C 2.412 177.104 174.700 -0.014 0.000 1.044 333 T CA 1.179 63.265 62.100 -0.024 0.000 1.139 333 T CB -0.682 68.160 68.868 -0.044 0.000 0.867 333 T HN 0.607 nan 8.240 nan 0.000 0.454 334 A N 1.548 124.363 122.820 -0.009 0.000 1.897 334 A HA 0.126 4.433 4.320 -0.022 0.000 0.215 334 A C 2.237 179.820 177.584 -0.002 0.000 1.181 334 A CA 0.660 52.693 52.037 -0.007 0.000 0.620 334 A CB -0.690 18.305 19.000 -0.008 0.000 0.821 334 A HN 0.399 nan 8.150 nan 0.000 0.443 335 L N 0.545 121.771 121.223 0.005 0.000 2.083 335 L HA -0.198 4.128 4.340 -0.022 0.000 0.209 335 L C 2.008 178.884 176.870 0.009 0.000 1.083 335 L CA 2.744 57.589 54.840 0.008 0.000 0.752 335 L CB -1.223 40.848 42.059 0.021 0.000 0.899 335 L HN 0.561 nan 8.230 nan 0.000 0.433 336 N N 0.019 118.726 118.700 0.012 0.000 2.142 336 N HA -0.119 4.607 4.740 -0.022 0.000 0.186 336 N C 1.829 177.341 175.510 0.004 0.000 1.023 336 N CA 1.792 54.849 53.050 0.011 0.000 0.852 336 N CB -0.055 38.436 38.487 0.007 0.000 0.998 336 N HN 0.392 nan 8.380 nan 0.000 0.424 337 A N 0.531 123.351 122.820 -0.001 0.000 1.841 337 A HA 0.098 4.405 4.320 -0.022 0.000 0.214 337 A C 2.386 179.971 177.584 0.002 0.000 1.195 337 A CA 1.894 53.930 52.037 -0.001 0.000 0.611 337 A CB -1.480 17.517 19.000 -0.005 0.000 0.835 337 A HN 0.427 nan 8.150 nan 0.000 0.443 338 A N 0.221 123.041 122.820 0.000 0.000 1.948 338 A HA -0.290 4.017 4.320 -0.022 0.000 0.220 338 A C 1.948 179.533 177.584 0.001 0.000 1.177 338 A CA 2.416 54.453 52.037 -0.000 0.000 0.636 338 A CB -0.929 18.068 19.000 -0.004 0.000 0.815 338 A HN 0.676 nan 8.150 nan 0.000 0.449 339 N N -0.294 118.406 118.700 0.001 0.000 2.166 339 N HA -0.165 4.562 4.740 -0.022 0.000 0.186 339 N C 1.610 177.128 175.510 0.013 0.000 1.019 339 N CA 1.829 54.880 53.050 0.000 0.000 0.856 339 N CB -0.274 38.214 38.487 0.001 0.000 0.993 339 N HN 0.637 nan 8.380 nan 0.000 0.426 340 E N -0.695 119.515 120.200 0.016 0.000 2.204 340 E HA -0.110 4.227 4.350 -0.022 0.000 0.194 340 E C 1.431 178.050 176.600 0.031 0.000 0.989 340 E CA 0.512 56.927 56.400 0.025 0.000 0.824 340 E CB 0.108 29.819 29.700 0.018 0.000 0.756 340 E HN 0.419 nan 8.360 nan 0.000 0.477 341 I N 0.885 121.470 120.570 0.025 0.000 2.235 341 I HA -0.186 3.971 4.170 -0.022 0.000 0.241 341 I C 2.734 178.875 176.117 0.040 0.000 1.085 341 I CA 1.628 62.944 61.300 0.028 0.000 1.378 341 I CB -1.644 36.367 38.000 0.018 0.000 1.076 341 I HN 0.221 nan 8.210 nan 0.000 0.415 342 T N -0.526 114.048 114.554 0.033 0.000 2.708 342 T HA -0.103 4.234 4.350 -0.022 0.000 0.266 342 T C 2.062 176.815 174.700 0.087 0.000 1.037 342 T CA 1.297 63.422 62.100 0.042 0.000 1.146 342 T CB -1.136 67.735 68.868 0.005 0.000 0.865 342 T HN 0.072 nan 8.240 nan 0.000 0.435 343 V N 2.416 122.376 119.914 0.077 0.000 2.287 343 V HA -0.148 3.959 4.120 -0.022 0.000 0.248 343 V C 3.261 179.477 176.094 0.204 0.000 1.053 343 V CA 1.826 64.210 62.300 0.140 0.000 1.027 343 V CB -1.465 30.417 31.823 0.098 0.000 0.646 343 V HN 0.717 nan 8.190 nan 0.000 0.447 344 A N -0.299 122.595 122.820 0.124 0.000 1.933 344 A HA -0.116 4.191 4.320 -0.022 0.000 0.218 344 A C 2.424 180.068 177.584 0.101 0.000 1.175 344 A CA 2.064 54.162 52.037 0.101 0.000 0.628 344 A CB -0.742 18.295 19.000 0.062 0.000 0.814 344 A HN 0.588 nan 8.150 nan 0.000 0.444 345 A N -0.793 122.091 122.820 0.106 0.000 1.883 345 A HA -0.076 4.231 4.320 -0.022 0.000 0.217 345 A C 2.035 179.696 177.584 0.129 0.000 1.186 345 A CA 1.704 53.797 52.037 0.094 0.000 0.624 345 A CB -0.832 18.220 19.000 0.086 0.000 0.822 345 A HN 0.773 nan 8.150 nan 0.000 0.444 346 F N 0.919 120.896 119.950 0.045 0.000 2.065 346 F HA -0.227 4.287 4.527 -0.022 0.000 0.298 346 F C 1.919 177.768 175.800 0.082 0.000 1.112 346 F CA 2.022 60.068 58.000 0.076 0.000 1.212 346 F CB -0.441 38.623 39.000 0.108 0.000 0.975 346 F HN 0.158 nan 8.300 nan 0.000 0.476 347 L N 0.031 121.216 121.223 -0.064 0.000 2.046 347 L HA -0.161 4.166 4.340 -0.022 0.000 0.208 347 L C 2.568 179.351 176.870 -0.145 0.000 1.077 347 L CA 1.215 55.949 54.840 -0.176 0.000 0.747 347 L CB -1.306 40.760 42.059 0.012 0.000 0.896 347 L HN 0.269 nan 8.230 nan 0.000 0.432 348 A N -0.928 121.857 122.820 -0.060 0.000 2.252 348 A HA -0.051 4.256 4.320 -0.022 0.000 0.207 348 A C 0.799 178.348 177.584 -0.058 0.000 1.194 348 A CA -0.001 52.011 52.037 -0.043 0.000 0.809 348 A CB -0.411 18.584 19.000 -0.007 0.000 0.814 348 A HN 0.581 nan 8.150 nan 0.000 0.482 349 Q N -1.508 118.229 119.800 -0.105 0.000 2.459 349 Q HA -0.254 4.073 4.340 -0.022 0.000 0.322 349 Q C 0.302 176.288 176.000 -0.023 0.000 1.427 349 Q CA 1.039 56.791 55.803 -0.086 0.000 0.861 349 Q CB -1.809 26.881 28.738 -0.080 0.000 1.137 349 Q HN 0.885 nan 8.270 nan 0.000 0.394 350 Q N -0.479 119.327 119.800 0.010 0.000 2.322 350 Q HA 0.291 4.618 4.340 -0.022 0.000 0.250 350 Q C 0.762 176.794 176.000 0.053 0.000 0.853 350 Q CA 0.747 56.566 55.803 0.028 0.000 0.951 350 Q CB 0.921 29.677 28.738 0.029 0.000 1.114 350 Q HN 0.646 nan 8.270 nan 0.000 0.523 351 I N -2.255 118.371 120.570 0.094 0.000 2.969 351 I HA 0.522 4.679 4.170 -0.022 0.000 0.307 351 I C -0.901 175.339 176.117 0.204 0.000 1.149 351 I CA -1.578 59.794 61.300 0.118 0.000 1.008 351 I CB 1.921 39.985 38.000 0.106 0.000 1.232 351 I HN -0.192 nan 8.210 nan 0.000 0.435 352 R N 1.564 122.166 120.500 0.170 0.000 2.641 352 R HA 0.182 4.509 4.340 -0.022 0.000 0.269 352 R C 0.512 176.993 176.300 0.302 0.000 1.074 352 R CA -0.389 55.851 56.100 0.232 0.000 1.133 352 R CB 0.497 30.877 30.300 0.133 0.000 1.029 352 R HN 0.736 nan 8.270 nan 0.000 0.488 353 F N 1.859 121.977 119.950 0.280 0.000 2.147 353 F HA -0.276 4.238 4.527 -0.022 0.000 0.301 353 F C 2.156 177.874 175.800 -0.136 0.000 1.084 353 F CA 2.157 60.091 58.000 -0.111 0.000 1.268 353 F CB -0.286 38.671 39.000 -0.072 0.000 1.009 353 F HN 0.512 nan 8.300 nan 0.000 0.486 354 T N -0.682 113.791 114.554 -0.136 0.000 3.072 354 T HA -0.114 4.223 4.350 -0.022 0.000 0.266 354 T C 1.314 175.903 174.700 -0.185 0.000 1.127 354 T CA 1.317 63.294 62.100 -0.205 0.000 1.107 354 T CB -0.460 68.403 68.868 -0.008 0.000 0.910 354 T HN 0.285 nan 8.240 nan 0.000 0.513 355 D N 0.482 120.807 120.400 -0.124 0.000 2.355 355 D HA 0.157 4.784 4.640 -0.022 0.000 0.218 355 D C 1.829 178.059 176.300 -0.115 0.000 1.004 355 D CA 0.176 54.130 54.000 -0.077 0.000 0.880 355 D CB 0.090 40.886 40.800 -0.006 0.000 0.911 355 D HN 0.476 nan 8.370 nan 0.000 0.528 356 I N 1.108 121.541 120.570 -0.228 0.000 2.133 356 I HA -0.236 3.921 4.170 -0.022 0.000 0.238 356 I C 2.482 178.498 176.117 -0.169 0.000 1.074 356 I CA 1.073 62.243 61.300 -0.216 0.000 1.342 356 I CB -0.239 37.539 38.000 -0.369 0.000 1.053 356 I HN -0.072 nan 8.210 nan 0.000 0.404 357 A N 0.622 123.316 122.820 -0.209 0.000 1.969 357 A HA -0.081 4.226 4.320 -0.022 0.000 0.218 357 A C 2.489 180.019 177.584 -0.089 0.000 1.169 357 A CA 1.676 53.633 52.037 -0.132 0.000 0.635 357 A CB -0.694 18.230 19.000 -0.128 0.000 0.810 357 A HN 0.457 nan 8.150 nan 0.000 0.445 358 A N -0.163 122.603 122.820 -0.090 0.000 1.873 358 A HA 0.017 4.324 4.320 -0.022 0.000 0.215 358 A C 2.121 179.679 177.584 -0.043 0.000 1.186 358 A CA 1.410 53.413 52.037 -0.057 0.000 0.616 358 A CB -0.519 18.451 19.000 -0.050 0.000 0.823 358 A HN 0.453 nan 8.150 nan 0.000 0.442 359 L N -0.384 120.813 121.223 -0.043 0.000 2.156 359 L HA -0.120 4.207 4.340 -0.022 0.000 0.208 359 L C 2.082 178.936 176.870 -0.027 0.000 1.095 359 L CA 0.782 55.606 54.840 -0.027 0.000 0.770 359 L CB -0.644 41.404 42.059 -0.019 0.000 0.914 359 L HN 0.342 nan 8.230 nan 0.000 0.439 360 N N 0.362 119.039 118.700 -0.038 0.000 2.166 360 N HA -0.176 4.551 4.740 -0.022 0.000 0.186 360 N C 1.856 177.349 175.510 -0.027 0.000 1.019 360 N CA 1.034 54.065 53.050 -0.031 0.000 0.856 360 N CB -0.184 38.279 38.487 -0.039 0.000 0.993 360 N HN 0.292 nan 8.380 nan 0.000 0.426 361 L N 0.117 121.321 121.223 -0.032 0.000 1.988 361 L HA -0.144 4.183 4.340 -0.022 0.000 0.207 361 L C 2.293 179.151 176.870 -0.021 0.000 1.071 361 L CA 1.190 56.013 54.840 -0.028 0.000 0.744 361 L CB -0.575 41.465 42.059 -0.032 0.000 0.893 361 L HN 0.104 nan 8.230 nan 0.000 0.433 362 S N -0.692 114.996 115.700 -0.020 0.000 2.369 362 S HA -0.233 4.224 4.470 -0.022 0.000 0.225 362 S C 1.911 176.504 174.600 -0.012 0.000 1.043 362 S CA 1.865 60.056 58.200 -0.014 0.000 1.074 362 S CB -0.389 62.804 63.200 -0.013 0.000 0.962 362 S HN 0.333 nan 8.310 nan 0.000 0.433 363 V N 2.770 122.677 119.914 -0.012 0.000 2.218 363 V HA -0.273 3.834 4.120 -0.022 0.000 0.251 363 V C 2.402 178.490 176.094 -0.009 0.000 1.057 363 V CA 2.406 64.701 62.300 -0.009 0.000 1.022 363 V CB -0.940 30.878 31.823 -0.009 0.000 0.645 363 V HN 0.532 nan 8.190 nan 0.000 0.451 364 L N -0.460 120.757 121.223 -0.010 0.000 2.089 364 L HA -0.290 4.037 4.340 -0.022 0.000 0.213 364 L C 2.563 179.427 176.870 -0.009 0.000 1.079 364 L CA 2.134 56.969 54.840 -0.009 0.000 0.758 364 L CB -0.960 41.094 42.059 -0.010 0.000 0.891 364 L HN 0.511 nan 8.230 nan 0.000 0.433 365 E N 0.350 120.544 120.200 -0.010 0.000 2.110 365 E HA -0.161 4.176 4.350 -0.022 0.000 0.193 365 E C 0.985 177.580 176.600 -0.008 0.000 0.988 365 E CA 0.932 57.326 56.400 -0.009 0.000 0.804 365 E CB 0.065 29.759 29.700 -0.010 0.000 0.745 365 E HN 0.440 nan 8.360 nan 0.000 0.458 366 K N 0.408 120.803 120.400 -0.007 0.000 3.101 366 K HA 0.297 4.604 4.320 -0.022 0.000 0.229 366 K C -0.404 176.193 176.600 -0.006 0.000 1.232 366 K CA -0.014 56.270 56.287 -0.006 0.000 1.210 366 K CB 0.380 32.877 32.500 -0.006 0.000 1.284 366 K HN -0.001 nan 8.250 nan 0.000 0.448 367 M N 1.374 120.970 119.600 -0.006 0.000 2.284 367 M HA 0.118 4.585 4.480 -0.022 0.000 0.229 367 M C -1.867 174.428 176.300 -0.007 0.000 0.984 367 M CA -0.581 54.715 55.300 -0.007 0.000 1.016 367 M CB 1.608 34.204 32.600 -0.007 0.000 2.379 367 M HN 0.063 nan 8.290 nan 0.000 0.459 368 D N 3.566 123.962 120.400 -0.007 0.000 2.385 368 D HA 0.872 5.499 4.640 -0.022 0.000 0.254 368 D C -0.300 175.996 176.300 -0.008 0.000 1.053 368 D CA 0.040 54.036 54.000 -0.007 0.000 0.992 368 D CB 1.136 41.933 40.800 -0.006 0.000 1.145 368 D HN 0.499 nan 8.370 nan 0.000 0.523 369 M N -1.171 118.424 119.600 -0.008 0.000 2.145 369 M HA 0.350 4.817 4.480 -0.022 0.000 0.546 369 M C -1.926 174.368 176.300 -0.010 0.000 2.145 369 M CA -0.801 54.493 55.300 -0.009 0.000 0.651 369 M CB -0.138 32.456 32.600 -0.011 0.000 4.092 369 M HN 0.341 nan 8.290 nan 0.000 0.494 370 R N -0.083 120.410 120.500 -0.012 0.000 2.643 370 R HA 0.560 4.887 4.340 -0.022 0.000 0.269 370 R C -1.321 174.969 176.300 -0.016 0.000 1.037 370 R CA -0.419 55.673 56.100 -0.012 0.000 0.894 370 R CB 1.046 31.340 30.300 -0.010 0.000 1.238 370 R HN 0.717 nan 8.270 nan 0.000 0.459 371 E N 2.554 122.744 120.200 -0.017 0.000 2.529 371 E HA 0.094 4.431 4.350 -0.022 0.000 0.259 371 E C -1.786 174.798 176.600 -0.026 0.000 0.966 371 E CA -0.821 55.566 56.400 -0.022 0.000 0.937 371 E CB 0.334 30.024 29.700 -0.017 0.000 0.923 371 E HN 0.348 nan 8.360 nan 0.000 0.468 372 P HA 0.076 nan 4.420 nan 0.000 0.288 372 P C 0.054 177.332 177.300 -0.036 0.000 1.291 372 P CA -0.031 63.047 63.100 -0.037 0.000 0.766 372 P CB 0.472 32.142 31.700 -0.050 0.000 1.242 373 Q N -2.394 117.386 119.800 -0.034 0.000 1.859 373 Q HA 0.235 4.562 4.340 -0.022 0.000 0.180 373 Q C -1.334 174.649 176.000 -0.027 0.000 0.765 373 Q CA 0.115 55.900 55.803 -0.031 0.000 0.888 373 Q CB 0.176 28.900 28.738 -0.023 0.000 1.230 373 Q HN 0.667 nan 8.270 nan 0.000 0.402 374 C N -4.587 114.698 119.300 -0.025 0.000 3.253 374 C HA 0.404 4.851 4.460 -0.022 0.000 0.342 374 C C 1.560 176.544 174.990 -0.009 0.000 1.306 374 C CA -0.857 58.152 59.018 -0.015 0.000 1.207 374 C CB 0.250 27.980 27.740 -0.016 0.000 1.479 374 C HN -0.067 nan 8.230 nan 0.000 0.469 375 V N 1.116 121.035 119.914 0.009 0.000 2.370 375 V HA -0.235 3.872 4.120 -0.022 0.000 0.252 375 V C 2.071 178.163 176.094 -0.004 0.000 1.068 375 V CA 2.928 65.236 62.300 0.015 0.000 1.061 375 V CB -0.659 31.182 31.823 0.030 0.000 0.656 375 V HN 0.986 nan 8.190 nan 0.000 0.455 376 D N -0.597 119.798 120.400 -0.007 0.000 2.183 376 D HA -0.117 4.510 4.640 -0.022 0.000 0.203 376 D C 2.035 178.326 176.300 -0.015 0.000 0.969 376 D CA 0.978 54.972 54.000 -0.011 0.000 0.842 376 D CB -0.237 40.556 40.800 -0.011 0.000 0.957 376 D HN 0.438 nan 8.370 nan 0.000 0.484 377 D N -0.226 120.163 120.400 -0.018 0.000 2.144 377 D HA -0.084 4.543 4.640 -0.022 0.000 0.200 377 D C 2.128 178.413 176.300 -0.026 0.000 0.978 377 D CA 0.533 54.520 54.000 -0.021 0.000 0.833 377 D CB 0.278 41.063 40.800 -0.024 0.000 0.961 377 D HN 0.075 nan 8.370 nan 0.000 0.470 378 V N 1.564 121.459 119.914 -0.032 0.000 2.307 378 V HA -0.214 3.893 4.120 -0.022 0.000 0.245 378 V C 2.670 178.745 176.094 -0.032 0.000 1.045 378 V CA 1.063 63.338 62.300 -0.042 0.000 1.024 378 V CB -0.466 31.323 31.823 -0.057 0.000 0.651 378 V HN 0.184 nan 8.190 nan 0.000 0.449 379 L N -0.011 121.197 121.223 -0.024 0.000 2.127 379 L HA -0.182 4.145 4.340 -0.022 0.000 0.211 379 L C 2.683 179.543 176.870 -0.016 0.000 1.089 379 L CA 1.761 56.590 54.840 -0.018 0.000 0.757 379 L CB -0.702 41.349 42.059 -0.013 0.000 0.899 379 L HN 0.383 nan 8.230 nan 0.000 0.434 380 S N -0.271 115.420 115.700 -0.016 0.000 2.355 380 S HA -0.126 4.331 4.470 -0.022 0.000 0.222 380 S C 1.955 176.546 174.600 -0.015 0.000 1.031 380 S CA 1.275 59.466 58.200 -0.014 0.000 0.993 380 S CB -0.091 63.101 63.200 -0.014 0.000 0.859 380 S HN 0.187 nan 8.310 nan 0.000 0.453 381 V N 1.750 121.653 119.914 -0.018 0.000 2.427 381 V HA -0.129 3.978 4.120 -0.022 0.000 0.248 381 V C 2.278 178.362 176.094 -0.016 0.000 1.051 381 V CA 2.170 64.459 62.300 -0.018 0.000 1.048 381 V CB -0.977 30.833 31.823 -0.023 0.000 0.666 381 V HN 0.582 nan 8.190 nan 0.000 0.456 382 D N 0.500 120.889 120.400 -0.019 0.000 2.123 382 D HA -0.182 4.445 4.640 -0.022 0.000 0.196 382 D C 2.111 178.404 176.300 -0.011 0.000 0.992 382 D CA 1.628 55.618 54.000 -0.016 0.000 0.833 382 D CB -0.134 40.654 40.800 -0.019 0.000 0.954 382 D HN 0.378 nan 8.370 nan 0.000 0.455 383 A N -0.044 122.769 122.820 -0.010 0.000 1.873 383 A HA -0.190 4.117 4.320 -0.022 0.000 0.215 383 A C 2.085 179.666 177.584 -0.006 0.000 1.186 383 A CA 1.768 53.801 52.037 -0.007 0.000 0.616 383 A CB -0.773 18.223 19.000 -0.007 0.000 0.823 383 A HN 0.262 nan 8.150 nan 0.000 0.442 384 N N 0.492 119.187 118.700 -0.007 0.000 2.084 384 N HA -0.040 4.687 4.740 -0.022 0.000 0.190 384 N C 1.864 177.371 175.510 -0.005 0.000 1.030 384 N CA 1.649 54.695 53.050 -0.006 0.000 0.849 384 N CB -0.477 38.006 38.487 -0.007 0.000 1.012 384 N HN 0.455 nan 8.380 nan 0.000 0.423 385 A N 1.337 124.153 122.820 -0.007 0.000 1.892 385 A HA -0.192 4.114 4.320 -0.022 0.000 0.218 385 A C 2.144 179.727 177.584 -0.003 0.000 1.188 385 A CA 1.581 53.614 52.037 -0.006 0.000 0.631 385 A CB -0.574 18.422 19.000 -0.007 0.000 0.822 385 A HN 0.228 nan 8.150 nan 0.000 0.447 386 R N -0.978 119.521 120.500 -0.002 0.000 2.094 386 R HA -0.199 4.128 4.340 -0.022 0.000 0.239 386 R C 2.328 178.629 176.300 0.001 0.000 1.137 386 R CA 1.727 57.827 56.100 0.001 0.000 0.943 386 R CB -0.354 29.947 30.300 0.001 0.000 0.850 386 R HN 0.628 nan 8.270 nan 0.000 0.433 387 E N 0.507 120.706 120.200 -0.000 0.000 2.038 387 E HA -0.145 4.192 4.350 -0.022 0.000 0.195 387 E C 1.861 178.461 176.600 0.000 0.000 1.000 387 E CA 1.320 57.720 56.400 0.000 0.000 0.803 387 E CB -0.127 29.572 29.700 -0.001 0.000 0.750 387 E HN 0.062 nan 8.360 nan 0.000 0.448 388 V N 0.639 120.552 119.914 -0.001 0.000 2.594 388 V HA -0.243 3.863 4.120 -0.022 0.000 0.253 388 V C 2.165 178.258 176.094 -0.000 0.000 1.069 388 V CA 1.637 63.936 62.300 -0.001 0.000 1.082 388 V CB -0.809 31.012 31.823 -0.003 0.000 0.680 388 V HN 0.424 nan 8.190 nan 0.000 0.469 389 A N 0.263 123.083 122.820 0.001 0.000 1.855 389 A HA -0.113 4.194 4.320 -0.022 0.000 0.213 389 A C 2.367 179.955 177.584 0.006 0.000 1.195 389 A CA 1.147 53.185 52.037 0.002 0.000 0.610 389 A CB -0.434 18.568 19.000 0.003 0.000 0.837 389 A HN 0.448 nan 8.150 nan 0.000 0.444 390 R N -0.120 120.384 120.500 0.007 0.000 2.117 390 R HA -0.143 4.184 4.340 -0.022 0.000 0.243 390 R C 1.813 178.118 176.300 0.007 0.000 1.143 390 R CA 1.440 57.545 56.100 0.009 0.000 0.968 390 R CB -0.320 29.984 30.300 0.007 0.000 0.863 390 R HN 0.300 nan 8.270 nan 0.000 0.444 391 K N 0.630 121.033 120.400 0.005 0.000 2.155 391 K HA -0.070 4.237 4.320 -0.022 0.000 0.203 391 K C 1.883 178.486 176.600 0.004 0.000 1.052 391 K CA 0.937 57.226 56.287 0.004 0.000 0.948 391 K CB 0.014 32.516 32.500 0.002 0.000 0.728 391 K HN 0.181 nan 8.250 nan 0.000 0.448 392 E N 0.680 120.882 120.200 0.004 0.000 2.072 392 E HA -0.065 4.272 4.350 -0.022 0.000 0.190 392 E C 2.216 178.820 176.600 0.007 0.000 0.982 392 E CA 0.512 56.914 56.400 0.004 0.000 0.803 392 E CB -0.294 29.406 29.700 0.001 0.000 0.755 392 E HN -0.052 nan 8.360 nan 0.000 0.453 393 V N 1.601 121.522 119.914 0.011 0.000 2.287 393 V HA -0.291 3.816 4.120 -0.022 0.000 0.248 393 V C 2.500 178.603 176.094 0.015 0.000 1.053 393 V CA 1.798 64.108 62.300 0.017 0.000 1.027 393 V CB -0.499 31.337 31.823 0.022 0.000 0.646 393 V HN 0.279 nan 8.190 nan 0.000 0.447 394 M N -0.882 118.725 119.600 0.012 0.000 2.149 394 M HA -0.183 4.284 4.480 -0.022 0.000 0.261 394 M C 2.423 178.728 176.300 0.008 0.000 1.064 394 M CA 1.571 56.877 55.300 0.010 0.000 1.102 394 M CB -0.585 32.019 32.600 0.007 0.000 1.369 394 M HN 0.210 nan 8.290 nan 0.000 0.408 395 R N 1.051 121.555 120.500 0.007 0.000 2.159 395 R HA -0.125 4.202 4.340 -0.022 0.000 0.237 395 R C 1.592 177.896 176.300 0.007 0.000 1.131 395 R CA 1.320 57.423 56.100 0.006 0.000 0.982 395 R CB -0.290 30.012 30.300 0.004 0.000 0.868 395 R HN 0.442 nan 8.270 nan 0.000 0.453 396 L N -0.402 120.827 121.223 0.010 0.000 2.357 396 L HA 0.209 4.536 4.340 -0.022 0.000 0.211 396 L C 1.420 178.298 176.870 0.014 0.000 1.075 396 L CA 0.273 55.120 54.840 0.013 0.000 0.830 396 L CB -0.228 41.840 42.059 0.016 0.000 0.996 396 L HN 0.049 nan 8.230 nan 0.000 0.467 397 A N 0.000 122.829 122.820 0.015 0.000 2.254 397 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 397 A CA 0.000 52.045 52.037 0.014 0.000 0.836 397 A CB 0.000 19.009 19.000 0.015 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486