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 2egh_1_B DATA FIRST_RESID 0 DATA SEQUENCE GKQLTILGST 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 MTPDQACRHP NWSMGRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLAS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 0 G C 0.000 174.872 174.900 -0.046 0.000 0.946 0 G CA 0.000 45.033 45.100 -0.111 0.000 0.502 1 K N 0.738 121.111 120.400 -0.046 0.000 2.205 1 K HA 0.473 4.790 4.320 -0.004 0.000 0.279 1 K C -0.358 176.327 176.600 0.143 0.000 1.027 1 K CA -0.500 55.832 56.287 0.074 0.000 0.932 1 K CB 1.250 33.842 32.500 0.154 0.000 1.032 1 K HN 0.327 nan 8.250 nan 0.000 0.466 2 Q N 2.427 122.297 119.800 0.115 0.000 2.278 2 Q HA 0.420 4.757 4.340 -0.004 0.000 0.257 2 Q C -0.780 175.288 176.000 0.113 0.000 0.928 2 Q CA -0.308 55.563 55.803 0.113 0.000 0.932 2 Q CB 0.943 29.731 28.738 0.084 0.000 1.221 2 Q HN 0.461 nan 8.270 nan 0.000 0.434 3 L N -1.410 119.878 121.223 0.108 0.000 2.333 3 L HA 0.882 5.220 4.340 -0.004 0.000 0.263 3 L C -0.423 176.472 176.870 0.041 0.000 1.014 3 L CA -0.961 53.920 54.840 0.068 0.000 0.820 3 L CB 2.362 44.452 42.059 0.051 0.000 1.352 3 L HN 0.227 nan 8.230 nan 0.000 0.421 4 T N 2.114 116.679 114.554 0.018 0.000 2.792 4 T HA 0.620 4.967 4.350 -0.004 0.000 0.280 4 T C -0.315 174.374 174.700 -0.018 0.000 0.990 4 T CA -0.124 61.981 62.100 0.008 0.000 0.960 4 T CB 1.065 69.934 68.868 0.002 0.000 0.939 4 T HN 0.422 nan 8.240 nan 0.000 0.439 5 I N 4.275 124.828 120.570 -0.028 0.000 2.306 5 I HA 0.260 4.427 4.170 -0.004 0.000 0.288 5 I C -0.731 175.367 176.117 -0.033 0.000 1.036 5 I CA -0.843 60.428 61.300 -0.048 0.000 1.221 5 I CB 0.968 38.920 38.000 -0.081 0.000 1.385 5 I HN 0.221 nan 8.210 nan 0.000 0.472 6 L N 6.190 127.394 121.223 -0.031 0.000 2.283 6 L HA 0.429 4.766 4.340 -0.004 0.000 0.287 6 L C 0.907 177.764 176.870 -0.023 0.000 1.073 6 L CA -0.033 54.793 54.840 -0.023 0.000 0.822 6 L CB 0.257 42.304 42.059 -0.021 0.000 1.186 6 L HN 0.845 nan 8.230 nan 0.000 0.436 7 G N 2.205 110.995 108.800 -0.017 0.000 2.370 7 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.268 7 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.268 7 G C 0.932 175.820 174.900 -0.021 0.000 1.122 7 G CA 0.483 45.574 45.100 -0.015 0.000 0.963 7 G HN 0.795 nan 8.290 nan 0.000 0.500 8 S N -0.981 114.707 115.700 -0.021 0.000 2.383 8 S HA -0.128 4.339 4.470 -0.004 0.000 0.227 8 S C 2.412 177.001 174.600 -0.018 0.000 1.026 8 S CA 2.242 60.423 58.200 -0.032 0.000 0.981 8 S CB -0.474 62.708 63.200 -0.031 0.000 0.818 8 S HN 1.669 nan 8.310 nan 0.000 0.472 9 T N -1.176 113.378 114.554 -0.000 0.000 3.113 9 T HA 0.357 4.705 4.350 -0.004 0.000 0.256 9 T C 1.050 175.756 174.700 0.010 0.000 1.131 9 T CA 0.264 62.371 62.100 0.012 0.000 1.074 9 T CB -0.582 68.297 68.868 0.019 0.000 0.944 9 T HN 0.483 nan 8.240 nan 0.000 0.516 10 G N 0.459 109.259 108.800 0.001 0.000 2.588 10 G HA2 0.358 4.316 3.960 -0.004 0.000 0.278 10 G HA3 0.358 4.316 3.960 -0.004 0.000 0.278 10 G C 0.999 175.901 174.900 0.003 0.000 1.307 10 G CA -0.026 45.076 45.100 0.003 0.000 1.016 10 G HN 0.176 nan 8.290 nan 0.000 0.503 11 S N -1.164 114.541 115.700 0.007 0.000 2.353 11 S HA -0.156 4.311 4.470 -0.004 0.000 0.222 11 S C 2.369 176.971 174.600 0.004 0.000 1.035 11 S CA 1.165 59.373 58.200 0.013 0.000 1.025 11 S CB -0.335 62.877 63.200 0.019 0.000 0.902 11 S HN 0.374 nan 8.310 nan 0.000 0.440 12 I N 1.626 122.191 120.570 -0.008 0.000 2.226 12 I HA -0.078 4.089 4.170 -0.004 0.000 0.245 12 I C 2.731 178.827 176.117 -0.036 0.000 1.100 12 I CA 1.497 62.785 61.300 -0.021 0.000 1.374 12 I CB -2.084 35.898 38.000 -0.030 0.000 1.057 12 I HN 0.460 nan 8.210 nan 0.000 0.413 13 G N 0.115 108.894 108.800 -0.036 0.000 2.440 13 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.218 13 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.218 13 G C 1.821 176.685 174.900 -0.061 0.000 1.154 13 G CA 1.018 46.085 45.100 -0.054 0.000 0.767 13 G HN 0.403 nan 8.290 nan 0.000 0.552 14 C N 0.559 119.843 119.300 -0.026 0.000 2.440 14 C HA 0.053 4.511 4.460 -0.004 0.000 0.278 14 C C 3.389 178.375 174.990 -0.007 0.000 1.295 14 C CA 1.129 60.144 59.018 -0.005 0.000 1.738 14 C CB -0.751 27.003 27.740 0.023 0.000 1.987 14 C HN 0.403 nan 8.230 nan 0.000 0.492 15 S N 0.589 116.282 115.700 -0.010 0.000 2.383 15 S HA -0.150 4.317 4.470 -0.004 0.000 0.227 15 S C 1.909 176.482 174.600 -0.045 0.000 1.026 15 S CA 1.894 60.089 58.200 -0.008 0.000 0.981 15 S CB -0.506 62.693 63.200 -0.001 0.000 0.818 15 S HN 0.707 nan 8.310 nan 0.000 0.472 16 T N 2.909 117.414 114.554 -0.081 0.000 2.708 16 T HA 0.017 4.364 4.350 -0.004 0.000 0.266 16 T C 1.706 176.296 174.700 -0.184 0.000 1.037 16 T CA 0.965 62.981 62.100 -0.141 0.000 1.146 16 T CB -0.418 68.359 68.868 -0.153 0.000 0.865 16 T HN 0.258 nan 8.240 nan 0.000 0.435 17 L N 0.733 121.836 121.223 -0.200 0.000 2.201 17 L HA -0.092 4.245 4.340 -0.004 0.000 0.212 17 L C 2.433 179.273 176.870 -0.051 0.000 1.105 17 L CA 1.092 55.738 54.840 -0.325 0.000 0.775 17 L CB -0.432 41.363 42.059 -0.441 0.000 0.913 17 L HN 0.242 nan 8.230 nan 0.000 0.440 18 D N -0.462 119.963 120.400 0.042 0.000 2.149 18 D HA -0.133 4.504 4.640 -0.004 0.000 0.201 18 D C 2.143 178.573 176.300 0.216 0.000 0.972 18 D CA 0.739 54.844 54.000 0.174 0.000 0.835 18 D CB 0.276 41.166 40.800 0.149 0.000 0.966 18 D HN -0.009 nan 8.370 nan 0.000 0.476 19 V N 0.425 120.367 119.914 0.047 0.000 2.295 19 V HA -0.208 3.909 4.120 -0.004 0.000 0.246 19 V C 2.661 178.795 176.094 0.068 0.000 1.049 19 V CA 1.710 64.011 62.300 0.002 0.000 1.024 19 V CB -0.617 31.117 31.823 -0.149 0.000 0.648 19 V HN 0.330 nan 8.190 nan 0.000 0.447 20 V N 0.314 120.223 119.914 -0.009 0.000 2.427 20 V HA -0.243 3.875 4.120 -0.004 0.000 0.248 20 V C 2.488 178.775 176.094 0.322 0.000 1.051 20 V CA 2.436 64.826 62.300 0.150 0.000 1.048 20 V CB -0.717 31.130 31.823 0.041 0.000 0.666 20 V HN 0.512 nan 8.190 nan 0.000 0.456 21 R N -0.719 119.986 120.500 0.342 0.000 2.105 21 R HA -0.222 4.115 4.340 -0.004 0.000 0.239 21 R C 2.197 178.607 176.300 0.184 0.000 1.135 21 R CA 2.404 58.695 56.100 0.319 0.000 0.967 21 R CB -0.504 29.974 30.300 0.297 0.000 0.861 21 R HN 0.749 nan 8.270 nan 0.000 0.442 22 H N -0.820 118.346 119.070 0.160 0.000 2.529 22 H HA 0.164 4.717 4.556 -0.004 0.000 0.277 22 H C -0.084 175.350 175.328 0.177 0.000 0.999 22 H CA 0.945 57.075 56.048 0.136 0.000 1.256 22 H CB 0.366 30.188 29.762 0.101 0.000 1.402 22 H HN 0.185 nan 8.280 nan 0.000 0.566 23 N N 0.557 119.472 118.700 0.359 0.000 2.703 23 N HA 0.049 4.786 4.740 -0.004 0.000 0.283 23 N C -2.201 173.557 175.510 0.414 0.000 1.851 23 N CA -0.743 52.556 53.050 0.415 0.000 0.826 23 N CB 1.400 40.154 38.487 0.445 0.000 1.239 23 N HN 0.246 nan 8.380 nan 0.000 0.495 24 P HA -0.154 nan 4.420 nan 0.000 0.217 24 P C 0.675 178.064 177.300 0.148 0.000 1.148 24 P CA 1.491 64.721 63.100 0.217 0.000 0.828 24 P CB 0.531 32.314 31.700 0.138 0.000 0.783 25 E N -1.460 118.789 120.200 0.082 0.000 2.481 25 E HA -0.070 4.278 4.350 -0.004 0.000 0.195 25 E C 1.911 178.396 176.600 -0.193 0.000 1.047 25 E CA 0.536 56.900 56.400 -0.061 0.000 0.867 25 E CB -0.554 29.069 29.700 -0.129 0.000 0.858 25 E HN 0.588 nan 8.360 nan 0.000 0.513 26 H N -1.063 117.919 119.070 -0.146 0.000 2.486 26 H HA 0.161 4.714 4.556 -0.004 0.000 0.287 26 H C 0.084 174.925 175.328 -0.811 0.000 1.010 26 H CA 0.523 56.258 56.048 -0.523 0.000 1.324 26 H CB 0.509 29.839 29.762 -0.720 0.000 1.446 26 H HN 0.022 nan 8.280 nan 0.000 0.537 27 F N 0.057 120.114 119.950 0.178 0.000 2.576 27 F HA 0.452 4.977 4.527 -0.004 0.000 0.313 27 F C 0.163 176.026 175.800 0.104 0.000 1.078 27 F CA -1.025 57.046 58.000 0.119 0.000 0.921 27 F CB 2.162 41.221 39.000 0.099 0.000 1.232 27 F HN -0.295 nan 8.300 nan 0.000 0.459 28 R N 1.639 122.294 120.500 0.259 0.000 2.451 28 R HA 0.672 5.009 4.340 -0.004 0.000 0.307 28 R C -1.883 174.514 176.300 0.163 0.000 0.965 28 R CA -0.586 55.625 56.100 0.185 0.000 0.865 28 R CB 1.612 31.985 30.300 0.121 0.000 1.174 28 R HN 0.604 nan 8.270 nan 0.000 0.455 29 V N 6.191 126.198 119.914 0.155 0.000 2.397 29 V HA 0.032 4.150 4.120 -0.004 0.000 0.262 29 V C 1.001 177.160 176.094 0.109 0.000 1.047 29 V CA 0.011 62.370 62.300 0.098 0.000 1.003 29 V CB 1.169 33.029 31.823 0.061 0.000 1.037 29 V HN 0.730 nan 8.190 nan 0.000 0.480 30 V N 4.031 124.005 119.914 0.100 0.000 2.825 30 V HA 0.352 4.470 4.120 -0.004 0.000 0.246 30 V C 0.899 177.085 176.094 0.153 0.000 1.068 30 V CA 1.271 63.642 62.300 0.119 0.000 1.088 30 V CB 0.269 32.165 31.823 0.121 0.000 0.733 30 V HN 0.896 nan 8.190 nan 0.000 0.468 31 A N 0.081 122.973 122.820 0.120 0.000 2.488 31 A HA 0.742 5.060 4.320 -0.004 0.000 0.295 31 A C -1.340 176.284 177.584 0.067 0.000 1.045 31 A CA -0.367 51.748 52.037 0.131 0.000 0.703 31 A CB 1.333 20.409 19.000 0.126 0.000 1.271 31 A HN 0.166 nan 8.150 nan 0.000 0.400 32 L N 2.130 123.395 121.223 0.070 0.000 2.346 32 L HA 0.764 5.101 4.340 -0.004 0.000 0.276 32 L C -0.908 175.983 176.870 0.035 0.000 1.006 32 L CA -1.083 53.778 54.840 0.035 0.000 0.817 32 L CB 2.032 44.115 42.059 0.040 0.000 1.272 32 L HN 0.467 nan 8.230 nan 0.000 0.421 33 V N 1.849 121.772 119.914 0.014 0.000 2.638 33 V HA 0.887 5.005 4.120 -0.004 0.000 0.306 33 V C -0.137 175.961 176.094 0.007 0.000 1.052 33 V CA -0.341 61.965 62.300 0.011 0.000 0.885 33 V CB 1.582 33.405 31.823 -0.001 0.000 0.999 33 V HN 0.962 nan 8.190 nan 0.000 0.424 34 A N 3.023 125.850 122.820 0.011 0.000 2.566 34 A HA 0.985 5.302 4.320 -0.004 0.000 0.291 34 A C 0.662 178.251 177.584 0.009 0.000 1.278 34 A CA 0.168 52.210 52.037 0.009 0.000 0.711 34 A CB 1.112 20.121 19.000 0.015 0.000 1.332 34 A HN 0.944 nan 8.150 nan 0.000 0.478 35 G N -0.881 107.925 108.800 0.009 0.000 2.687 35 G HA2 0.326 4.283 3.960 -0.004 0.000 0.222 35 G HA3 0.326 4.283 3.960 -0.004 0.000 0.222 35 G C 0.734 175.640 174.900 0.011 0.000 1.445 35 G CA 0.615 45.720 45.100 0.009 0.000 0.836 35 G HN 0.562 nan 8.290 nan 0.000 0.598 36 K N -0.142 120.265 120.400 0.012 0.000 2.481 36 K HA 0.163 4.480 4.320 -0.004 0.000 0.210 36 K C 0.281 176.890 176.600 0.015 0.000 1.161 36 K CA -0.340 55.955 56.287 0.013 0.000 1.023 36 K CB 0.696 33.202 32.500 0.011 0.000 0.971 36 K HN 0.099 nan 8.250 nan 0.000 0.577 37 N N 2.330 121.039 118.700 0.016 0.000 2.744 37 N HA -0.007 4.730 4.740 -0.004 0.000 0.290 37 N C 0.751 176.275 175.510 0.022 0.000 1.206 37 N CA 0.151 53.212 53.050 0.019 0.000 1.119 37 N CB 0.346 38.845 38.487 0.020 0.000 1.449 37 N HN -0.125 nan 8.380 nan 0.000 0.514 38 V N 2.002 121.928 119.914 0.021 0.000 2.407 38 V HA -0.222 3.895 4.120 -0.004 0.000 0.248 38 V C 2.121 178.230 176.094 0.026 0.000 1.055 38 V CA 1.799 64.113 62.300 0.023 0.000 1.049 38 V CB -0.698 31.137 31.823 0.020 0.000 0.662 38 V HN 0.554 nan 8.190 nan 0.000 0.455 39 T N 0.044 114.612 114.554 0.024 0.000 2.622 39 T HA -0.287 4.061 4.350 -0.004 0.000 0.266 39 T C 2.094 176.813 174.700 0.032 0.000 1.047 39 T CA 2.167 64.282 62.100 0.025 0.000 1.159 39 T CB -0.292 68.589 68.868 0.022 0.000 0.863 39 T HN 0.353 nan 8.240 nan 0.000 0.422 40 R N 0.738 121.259 120.500 0.034 0.000 2.081 40 R HA 0.079 4.416 4.340 -0.004 0.000 0.235 40 R C 2.364 178.696 176.300 0.053 0.000 1.131 40 R CA 1.348 57.474 56.100 0.043 0.000 0.960 40 R CB -0.692 29.631 30.300 0.039 0.000 0.856 40 R HN 0.210 nan 8.270 nan 0.000 0.436 41 M N -0.008 119.620 119.600 0.046 0.000 2.149 41 M HA -0.122 4.356 4.480 -0.004 0.000 0.261 41 M C 1.972 178.308 176.300 0.060 0.000 1.064 41 M CA 1.327 56.659 55.300 0.053 0.000 1.102 41 M CB -0.390 32.235 32.600 0.042 0.000 1.369 41 M HN 0.124 nan 8.290 nan 0.000 0.408 42 V N 0.312 120.255 119.914 0.048 0.000 2.261 42 V HA -0.242 3.876 4.120 -0.004 0.000 0.246 42 V C 2.323 178.447 176.094 0.049 0.000 1.047 42 V CA 1.606 63.932 62.300 0.043 0.000 1.015 42 V CB -0.715 31.126 31.823 0.030 0.000 0.642 42 V HN 0.363 nan 8.190 nan 0.000 0.446 43 E N 0.117 120.347 120.200 0.051 0.000 2.118 43 E HA -0.241 4.106 4.350 -0.004 0.000 0.195 43 E C 2.249 178.902 176.600 0.088 0.000 0.992 43 E CA 1.316 57.746 56.400 0.051 0.000 0.804 43 E CB -0.349 29.381 29.700 0.050 0.000 0.741 43 E HN 0.708 nan 8.360 nan 0.000 0.458 44 Q N -0.289 119.597 119.800 0.144 0.000 2.119 44 Q HA -0.081 4.256 4.340 -0.004 0.000 0.201 44 Q C 2.466 178.631 176.000 0.275 0.000 0.972 44 Q CA 1.298 57.272 55.803 0.285 0.000 0.847 44 Q CB -0.200 28.669 28.738 0.219 0.000 0.903 44 Q HN 0.289 nan 8.270 nan 0.000 0.433 45 C N 0.368 119.759 119.300 0.151 0.000 2.425 45 C HA -0.092 4.366 4.460 -0.004 0.000 0.277 45 C C 2.464 177.498 174.990 0.072 0.000 1.280 45 C CA 0.282 59.370 59.018 0.116 0.000 1.744 45 C CB -0.795 26.989 27.740 0.074 0.000 1.989 45 C HN 0.413 nan 8.230 nan 0.000 0.491 46 L N 0.870 122.116 121.223 0.037 0.000 2.093 46 L HA -0.087 4.250 4.340 -0.004 0.000 0.208 46 L C 2.474 179.301 176.870 -0.072 0.000 1.085 46 L CA 1.833 56.667 54.840 -0.010 0.000 0.755 46 L CB -0.933 41.119 42.059 -0.013 0.000 0.904 46 L HN 0.477 nan 8.230 nan 0.000 0.435 47 E N -1.321 118.796 120.200 -0.138 0.000 2.140 47 E HA -0.126 4.222 4.350 -0.004 0.000 0.191 47 E C 1.652 177.909 176.600 -0.571 0.000 0.973 47 E CA 0.734 56.886 56.400 -0.412 0.000 0.829 47 E CB -0.032 29.283 29.700 -0.641 0.000 0.781 47 E HN 0.441 nan 8.360 nan 0.000 0.466 48 F N 0.756 120.721 119.950 0.025 0.000 2.695 48 F HA 0.272 4.796 4.527 -0.004 0.000 0.303 48 F C 0.466 176.283 175.800 0.029 0.000 1.091 48 F CA 0.011 58.030 58.000 0.032 0.000 1.300 48 F CB 0.596 39.619 39.000 0.039 0.000 1.071 48 F HN -0.209 nan 8.300 nan 0.000 0.578 49 S N 1.053 116.822 115.700 0.115 0.000 3.477 49 S HA -0.150 4.317 4.470 -0.004 0.000 0.371 49 S C -2.218 172.432 174.600 0.084 0.000 0.965 49 S CA -0.117 58.126 58.200 0.072 0.000 1.239 49 S CB -1.942 61.281 63.200 0.038 0.000 0.918 49 S HN 0.240 nan 8.310 nan 0.000 0.498 50 P HA 0.192 nan 4.420 nan 0.000 0.272 50 P C 0.988 178.299 177.300 0.018 0.000 1.230 50 P CA -0.563 62.590 63.100 0.087 0.000 0.788 50 P CB 0.767 32.532 31.700 0.109 0.000 0.949 51 R N 1.014 121.506 120.500 -0.013 0.000 2.062 51 R HA -0.018 4.319 4.340 -0.004 0.000 0.229 51 R C 0.156 176.231 176.300 -0.375 0.000 1.128 51 R CA 1.543 57.511 56.100 -0.221 0.000 0.960 51 R CB -0.628 29.525 30.300 -0.244 0.000 0.855 51 R HN 0.560 nan 8.270 nan 0.000 0.432 52 Y N -1.578 118.739 120.300 0.029 0.000 2.536 52 Y HA 0.651 5.198 4.550 -0.004 0.000 0.347 52 Y C -0.332 175.584 175.900 0.025 0.000 1.000 52 Y CA -1.164 56.950 58.100 0.024 0.000 1.051 52 Y CB 2.018 40.488 38.460 0.017 0.000 1.259 52 Y HN 0.031 nan 8.280 nan 0.000 0.468 53 A N 1.588 124.522 122.820 0.190 0.000 2.359 53 A HA 0.799 5.116 4.320 -0.004 0.000 0.303 53 A C -1.793 175.850 177.584 0.099 0.000 1.066 53 A CA -0.671 51.435 52.037 0.116 0.000 0.730 53 A CB 0.890 19.939 19.000 0.082 0.000 1.211 53 A HN 0.494 nan 8.150 nan 0.000 0.439 54 V N 3.992 123.947 119.914 0.068 0.000 2.540 54 V HA 0.577 4.694 4.120 -0.004 0.000 0.302 54 V C -0.444 175.668 176.094 0.030 0.000 1.035 54 V CA -0.559 61.767 62.300 0.043 0.000 0.873 54 V CB 1.664 33.499 31.823 0.020 0.000 0.992 54 V HN 0.913 nan 8.190 nan 0.000 0.428 55 M N 2.419 122.034 119.600 0.026 0.000 2.508 55 M HA 0.380 4.857 4.480 -0.004 0.000 0.327 55 M C 0.877 177.185 176.300 0.013 0.000 1.160 55 M CA -0.663 54.648 55.300 0.020 0.000 0.980 55 M CB 1.350 33.962 32.600 0.021 0.000 1.693 55 M HN 0.811 nan 8.290 nan 0.000 0.452 56 D N 1.453 121.859 120.400 0.009 0.000 2.077 56 D HA -0.152 4.485 4.640 -0.004 0.000 0.196 56 D C 0.107 176.411 176.300 0.006 0.000 0.986 56 D CA 1.386 55.389 54.000 0.006 0.000 0.829 56 D CB 0.207 41.009 40.800 0.004 0.000 0.983 56 D HN 0.607 nan 8.370 nan 0.000 0.453 57 D N -0.041 120.363 120.400 0.008 0.000 2.390 57 D HA -0.033 4.605 4.640 -0.004 0.000 0.249 57 D C 0.800 177.106 176.300 0.010 0.000 1.144 57 D CA 0.105 54.110 54.000 0.008 0.000 0.880 57 D CB 1.147 41.952 40.800 0.008 0.000 1.182 57 D HN 0.292 nan 8.370 nan 0.000 0.451 58 E N 2.776 122.981 120.200 0.009 0.000 2.106 58 E HA -0.190 4.157 4.350 -0.004 0.000 0.192 58 E C 1.611 178.217 176.600 0.011 0.000 0.984 58 E CA 0.935 57.341 56.400 0.010 0.000 0.806 58 E CB 0.054 29.759 29.700 0.008 0.000 0.750 58 E HN 0.594 nan 8.360 nan 0.000 0.458 59 A N 0.448 123.274 122.820 0.010 0.000 1.902 59 A HA -0.148 4.169 4.320 -0.004 0.000 0.217 59 A C 2.356 179.947 177.584 0.012 0.000 1.181 59 A CA 1.721 53.764 52.037 0.010 0.000 0.623 59 A CB -0.490 18.516 19.000 0.009 0.000 0.818 59 A HN 0.241 nan 8.150 nan 0.000 0.443 60 S N -0.244 115.463 115.700 0.013 0.000 2.368 60 S HA -0.020 4.448 4.470 -0.004 0.000 0.225 60 S C 2.330 176.941 174.600 0.018 0.000 1.030 60 S CA 1.117 59.325 58.200 0.015 0.000 0.999 60 S CB -0.465 62.744 63.200 0.015 0.000 0.844 60 S HN 0.796 nan 8.310 nan 0.000 0.459 61 A N 1.902 124.733 122.820 0.018 0.000 1.883 61 A HA -0.207 4.111 4.320 -0.004 0.000 0.217 61 A C 2.028 179.625 177.584 0.021 0.000 1.186 61 A CA 2.029 54.080 52.037 0.022 0.000 0.624 61 A CB -0.623 18.391 19.000 0.022 0.000 0.822 61 A HN 0.497 nan 8.150 nan 0.000 0.444 62 K N -0.786 119.625 120.400 0.018 0.000 2.032 62 K HA -0.172 4.145 4.320 -0.004 0.000 0.209 62 K C 1.954 178.563 176.600 0.015 0.000 1.048 62 K CA 1.718 58.014 56.287 0.016 0.000 0.927 62 K CB -0.335 32.173 32.500 0.013 0.000 0.712 62 K HN 0.330 nan 8.250 nan 0.000 0.441 63 L N 1.616 122.848 121.223 0.015 0.000 2.046 63 L HA -0.135 4.203 4.340 -0.004 0.000 0.208 63 L C 2.150 179.029 176.870 0.016 0.000 1.077 63 L CA 1.419 56.268 54.840 0.014 0.000 0.747 63 L CB -0.775 41.292 42.059 0.013 0.000 0.896 63 L HN 0.341 nan 8.230 nan 0.000 0.432 64 L N -0.108 121.126 121.223 0.019 0.000 2.046 64 L HA -0.224 4.114 4.340 -0.004 0.000 0.208 64 L C 2.565 179.448 176.870 0.021 0.000 1.077 64 L CA 2.146 56.999 54.840 0.022 0.000 0.747 64 L CB -0.859 41.216 42.059 0.027 0.000 0.896 64 L HN 0.384 nan 8.230 nan 0.000 0.432 65 K N -1.020 119.393 120.400 0.021 0.000 2.032 65 K HA -0.215 4.103 4.320 -0.004 0.000 0.209 65 K C 2.039 178.648 176.600 0.015 0.000 1.048 65 K CA 2.102 58.401 56.287 0.019 0.000 0.927 65 K CB -0.326 32.186 32.500 0.019 0.000 0.712 65 K HN 0.677 nan 8.250 nan 0.000 0.441 66 T N -0.990 113.572 114.554 0.013 0.000 2.904 66 T HA -0.094 4.253 4.350 -0.004 0.000 0.267 66 T C 1.948 176.654 174.700 0.010 0.000 1.059 66 T CA 0.834 62.940 62.100 0.011 0.000 1.137 66 T CB -0.052 68.822 68.868 0.010 0.000 0.879 66 T HN 0.049 nan 8.240 nan 0.000 0.467 67 M N 1.082 120.689 119.600 0.012 0.000 2.067 67 M HA 0.125 4.603 4.480 -0.004 0.000 0.260 67 M C 2.502 178.809 176.300 0.011 0.000 1.069 67 M CA 1.295 56.602 55.300 0.012 0.000 1.117 67 M CB -1.206 31.404 32.600 0.015 0.000 1.334 67 M HN 0.312 nan 8.290 nan 0.000 0.407 68 L N -0.305 120.926 121.223 0.013 0.000 2.083 68 L HA -0.239 4.098 4.340 -0.004 0.000 0.209 68 L C 2.634 179.508 176.870 0.007 0.000 1.083 68 L CA 1.269 56.116 54.840 0.011 0.000 0.752 68 L CB -0.729 41.339 42.059 0.015 0.000 0.899 68 L HN 0.434 nan 8.230 nan 0.000 0.433 69 Q N -0.388 119.416 119.800 0.006 0.000 2.079 69 Q HA -0.274 4.064 4.340 -0.004 0.000 0.200 69 Q C 2.233 178.235 176.000 0.002 0.000 0.974 69 Q CA 1.478 57.283 55.803 0.004 0.000 0.840 69 Q CB -0.145 28.596 28.738 0.004 0.000 0.898 69 Q HN 0.500 nan 8.270 nan 0.000 0.430 70 Q N 0.233 120.035 119.800 0.004 0.000 2.234 70 Q HA -0.191 4.147 4.340 -0.004 0.000 0.206 70 Q C 1.336 177.337 176.000 0.001 0.000 0.980 70 Q CA 0.986 56.791 55.803 0.003 0.000 0.869 70 Q CB 0.299 29.039 28.738 0.004 0.000 0.912 70 Q HN 0.316 nan 8.270 nan 0.000 0.436 71 Q N -1.404 118.397 119.800 0.002 0.000 2.319 71 Q HA 0.118 4.456 4.340 -0.004 0.000 0.202 71 Q C 0.960 176.958 176.000 -0.003 0.000 0.896 71 Q CA 0.743 56.546 55.803 -0.001 0.000 0.942 71 Q CB 1.156 29.894 28.738 0.001 0.000 1.083 71 Q HN 0.574 nan 8.270 nan 0.000 0.510 72 G N 1.539 110.338 108.800 -0.002 0.000 2.162 72 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.260 72 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.260 72 G C 0.308 175.204 174.900 -0.006 0.000 0.976 72 G CA 0.664 45.761 45.100 -0.005 0.000 0.655 72 G HN 0.367 nan 8.290 nan 0.000 0.533 73 S N -0.170 115.527 115.700 -0.004 0.000 2.548 73 S HA 0.549 5.017 4.470 -0.004 0.000 0.277 73 S C 1.343 175.938 174.600 -0.008 0.000 1.315 73 S CA -0.367 57.830 58.200 -0.005 0.000 1.050 73 S CB 0.556 63.757 63.200 0.001 0.000 0.918 73 S HN 0.301 nan 8.310 nan 0.000 0.497 74 R N 3.178 123.669 120.500 -0.015 0.000 2.515 74 R HA 0.111 4.449 4.340 -0.004 0.000 0.294 74 R C 0.003 176.280 176.300 -0.038 0.000 1.021 74 R CA -0.065 56.021 56.100 -0.024 0.000 1.081 74 R CB -0.525 29.758 30.300 -0.028 0.000 1.263 74 R HN 0.540 nan 8.270 nan 0.000 0.557 75 T N 2.224 116.761 114.554 -0.028 0.000 2.867 75 T HA -0.035 4.312 4.350 -0.004 0.000 0.297 75 T C 0.372 175.050 174.700 -0.036 0.000 0.989 75 T CA 0.336 62.413 62.100 -0.038 0.000 1.159 75 T CB 0.884 69.752 68.868 0.001 0.000 0.928 75 T HN 0.184 nan 8.240 nan 0.000 0.538 76 E N 3.347 123.495 120.200 -0.086 0.000 2.299 76 E HA 0.213 4.560 4.350 -0.004 0.000 0.272 76 E C -0.759 175.883 176.600 0.071 0.000 1.043 76 E CA -0.483 55.900 56.400 -0.028 0.000 0.895 76 E CB 0.464 30.112 29.700 -0.086 0.000 1.011 76 E HN 0.296 nan 8.360 nan 0.000 0.432 77 V N 6.766 126.721 119.914 0.068 0.000 2.407 77 V HA 0.329 4.446 4.120 -0.004 0.000 0.278 77 V C 0.281 176.426 176.094 0.086 0.000 1.037 77 V CA -0.391 61.956 62.300 0.078 0.000 0.900 77 V CB 0.915 32.768 31.823 0.049 0.000 0.983 77 V HN 0.645 nan 8.190 nan 0.000 0.459 78 L N 3.717 124.993 121.223 0.088 0.000 2.235 78 L HA 0.895 5.232 4.340 -0.004 0.000 0.260 78 L C -0.074 176.819 176.870 0.038 0.000 1.025 78 L CA -0.517 54.360 54.840 0.062 0.000 0.836 78 L CB 2.475 44.568 42.059 0.058 0.000 1.395 78 L HN 0.757 nan 8.230 nan 0.000 0.443 79 S N -0.845 114.868 115.700 0.022 0.000 2.570 79 S HA 0.905 5.373 4.470 -0.004 0.000 0.270 79 S C -0.537 174.066 174.600 0.004 0.000 1.149 79 S CA -0.151 58.058 58.200 0.014 0.000 0.837 79 S CB 1.893 65.102 63.200 0.015 0.000 1.124 79 S HN 1.478 nan 8.310 nan 0.000 0.465 80 G N 1.043 109.844 108.800 0.002 0.000 2.662 80 G HA2 -0.089 3.868 3.960 -0.004 0.000 0.686 80 G HA3 -0.089 3.868 3.960 -0.004 0.000 0.686 80 G C 0.113 175.008 174.900 -0.009 0.000 1.271 80 G CA 0.174 45.272 45.100 -0.003 0.000 0.816 80 G HN 1.010 nan 8.290 nan 0.000 0.608 81 Q N -0.405 119.389 119.800 -0.009 0.000 2.050 81 Q HA -0.206 4.131 4.340 -0.004 0.000 0.202 81 Q C 2.555 178.543 176.000 -0.020 0.000 0.980 81 Q CA 2.395 58.191 55.803 -0.012 0.000 0.840 81 Q CB -0.164 28.569 28.738 -0.009 0.000 0.898 81 Q HN 0.629 nan 8.270 nan 0.000 0.424 82 Q N 0.244 120.031 119.800 -0.021 0.000 2.152 82 Q HA -0.164 4.174 4.340 -0.004 0.000 0.206 82 Q C 1.704 177.679 176.000 -0.041 0.000 0.985 82 Q CA 2.079 57.865 55.803 -0.028 0.000 0.863 82 Q CB -0.545 28.178 28.738 -0.024 0.000 0.904 82 Q HN 0.481 nan 8.270 nan 0.000 0.422 83 A N 0.044 122.840 122.820 -0.039 0.000 1.898 83 A HA 0.006 4.323 4.320 -0.004 0.000 0.216 83 A C 2.288 179.832 177.584 -0.067 0.000 1.181 83 A CA 1.802 53.805 52.037 -0.057 0.000 0.620 83 A CB -1.119 17.859 19.000 -0.037 0.000 0.819 83 A HN 0.515 nan 8.150 nan 0.000 0.442 84 A N -1.022 121.772 122.820 -0.043 0.000 1.933 84 A HA -0.170 4.147 4.320 -0.004 0.000 0.218 84 A C 2.282 179.837 177.584 -0.049 0.000 1.175 84 A CA 1.703 53.717 52.037 -0.039 0.000 0.628 84 A CB -1.210 17.776 19.000 -0.022 0.000 0.814 84 A HN 0.596 nan 8.150 nan 0.000 0.444 85 C N -0.398 118.873 119.300 -0.048 0.000 2.446 85 C HA -0.066 4.392 4.460 -0.004 0.000 0.277 85 C C 2.329 177.278 174.990 -0.068 0.000 1.275 85 C CA 0.900 59.887 59.018 -0.052 0.000 1.727 85 C CB -1.065 26.648 27.740 -0.044 0.000 2.010 85 C HN 0.599 nan 8.230 nan 0.000 0.486 86 D N 0.723 121.072 120.400 -0.084 0.000 2.144 86 D HA -0.115 4.522 4.640 -0.004 0.000 0.199 86 D C 2.138 178.356 176.300 -0.137 0.000 0.984 86 D CA 1.167 55.100 54.000 -0.111 0.000 0.834 86 D CB -0.342 40.375 40.800 -0.139 0.000 0.955 86 D HN 0.353 nan 8.370 nan 0.000 0.465 87 M N 0.608 120.123 119.600 -0.142 0.000 2.159 87 M HA -0.046 4.431 4.480 -0.004 0.000 0.263 87 M C 2.242 178.497 176.300 -0.074 0.000 1.063 87 M CA 0.657 55.878 55.300 -0.132 0.000 1.110 87 M CB -1.111 31.432 32.600 -0.094 0.000 1.374 87 M HN -0.064 nan 8.290 nan 0.000 0.411 88 A N -0.543 122.239 122.820 -0.063 0.000 2.168 88 A HA 0.247 4.565 4.320 -0.004 0.000 0.215 88 A C 2.007 179.562 177.584 -0.048 0.000 1.152 88 A CA 1.471 53.479 52.037 -0.049 0.000 0.716 88 A CB -0.479 18.491 19.000 -0.051 0.000 0.794 88 A HN 0.465 nan 8.150 nan 0.000 0.465 89 A N -0.848 121.938 122.820 -0.056 0.000 2.508 89 A HA 0.520 4.837 4.320 -0.004 0.000 0.257 89 A C 0.488 178.049 177.584 -0.039 0.000 1.226 89 A CA -0.479 51.529 52.037 -0.048 0.000 0.947 89 A CB -0.199 18.769 19.000 -0.053 0.000 1.079 89 A HN 0.333 nan 8.150 nan 0.000 0.531 90 L N 1.079 122.277 121.223 -0.041 0.000 2.640 90 L HA -0.097 4.240 4.340 -0.004 0.000 0.280 90 L C 1.807 178.677 176.870 0.001 0.000 1.229 90 L CA 0.149 54.975 54.840 -0.024 0.000 0.919 90 L CB 0.278 42.333 42.059 -0.007 0.000 1.168 90 L HN 0.616 nan 8.230 nan 0.000 0.496 91 E N 1.994 122.198 120.200 0.006 0.000 2.130 91 E HA -0.270 4.078 4.350 -0.004 0.000 0.196 91 E C 0.885 177.500 176.600 0.024 0.000 0.998 91 E CA 2.015 58.423 56.400 0.013 0.000 0.806 91 E CB 0.263 29.972 29.700 0.015 0.000 0.738 91 E HN 0.748 nan 8.360 nan 0.000 0.459 92 D N 0.272 120.694 120.400 0.036 0.000 2.277 92 D HA -0.053 4.585 4.640 -0.004 0.000 0.208 92 D C 0.633 176.962 176.300 0.047 0.000 0.962 92 D CA 0.713 54.739 54.000 0.043 0.000 0.865 92 D CB 0.025 40.858 40.800 0.054 0.000 0.939 92 D HN 0.177 nan 8.370 nan 0.000 0.510 93 V N -0.479 119.462 119.914 0.045 0.000 2.715 93 V HA 0.141 4.259 4.120 -0.004 0.000 0.299 93 V C 0.710 176.832 176.094 0.046 0.000 1.054 93 V CA -0.104 62.226 62.300 0.049 0.000 1.077 93 V CB 1.502 33.350 31.823 0.041 0.000 0.972 93 V HN -0.138 nan 8.190 nan 0.000 0.484 94 D N 2.137 122.574 120.400 0.061 0.000 2.338 94 D HA 0.109 4.746 4.640 -0.004 0.000 0.224 94 D C 0.552 176.891 176.300 0.065 0.000 0.967 94 D CA 0.921 54.960 54.000 0.066 0.000 0.896 94 D CB 0.471 41.322 40.800 0.083 0.000 1.028 94 D HN 0.808 nan 8.370 nan 0.000 0.493 95 Q N 0.458 120.299 119.800 0.069 0.000 2.377 95 Q HA 0.601 4.938 4.340 -0.004 0.000 0.271 95 Q C -1.122 174.890 176.000 0.020 0.000 1.077 95 Q CA -0.696 55.136 55.803 0.049 0.000 0.820 95 Q CB 3.573 32.352 28.738 0.070 0.000 1.347 95 Q HN -0.205 nan 8.270 nan 0.000 0.444 96 V N 2.374 122.285 119.914 -0.005 0.000 2.409 96 V HA 0.269 4.386 4.120 -0.004 0.000 0.290 96 V C -0.705 175.367 176.094 -0.037 0.000 1.017 96 V CA -0.720 61.568 62.300 -0.021 0.000 0.841 96 V CB 1.382 33.188 31.823 -0.029 0.000 1.003 96 V HN 0.777 nan 8.190 nan 0.000 0.426 97 M N 5.578 125.152 119.600 -0.045 0.000 2.264 97 M HA 0.523 5.001 4.480 -0.004 0.000 0.340 97 M C 0.420 176.693 176.300 -0.046 0.000 1.420 97 M CA -0.390 54.876 55.300 -0.057 0.000 1.254 97 M CB 0.267 32.822 32.600 -0.075 0.000 1.575 97 M HN 0.715 nan 8.290 nan 0.000 0.452 98 A N 4.942 127.737 122.820 -0.041 0.000 2.805 98 A HA 0.625 4.942 4.320 -0.004 0.000 0.301 98 A C 0.770 178.338 177.584 -0.026 0.000 1.557 98 A CA 0.142 52.162 52.037 -0.027 0.000 1.254 98 A CB -0.888 18.102 19.000 -0.017 0.000 1.114 98 A HN 1.077 nan 8.150 nan 0.000 0.553 99 A N 2.836 125.640 122.820 -0.027 0.000 2.538 99 A HA 0.422 4.739 4.320 -0.004 0.000 0.269 99 A C 0.294 177.867 177.584 -0.018 0.000 1.231 99 A CA -0.138 51.883 52.037 -0.026 0.000 0.948 99 A CB 0.083 19.063 19.000 -0.034 0.000 1.110 99 A HN 0.552 nan 8.150 nan 0.000 0.529 100 I N 1.234 121.796 120.570 -0.013 0.000 2.452 100 I HA 0.087 4.254 4.170 -0.004 0.000 0.287 100 I C 0.487 176.599 176.117 -0.008 0.000 1.079 100 I CA -0.173 61.123 61.300 -0.008 0.000 1.387 100 I CB 0.842 38.840 38.000 -0.004 0.000 1.404 100 I HN 0.017 nan 8.210 nan 0.000 0.522 101 V N 7.506 127.414 119.914 -0.010 0.000 2.775 101 V HA 0.708 4.826 4.120 -0.004 0.000 0.299 101 V C 0.710 176.796 176.094 -0.013 0.000 1.062 101 V CA 0.949 63.242 62.300 -0.013 0.000 1.063 101 V CB 0.807 32.623 31.823 -0.011 0.000 0.994 101 V HN 1.099 nan 8.190 nan 0.000 0.483 102 G N 4.468 113.257 108.800 -0.019 0.000 2.725 102 G HA2 0.051 4.008 3.960 -0.004 0.000 0.220 102 G HA3 0.051 4.008 3.960 -0.004 0.000 0.220 102 G C 0.795 175.679 174.900 -0.026 0.000 1.357 102 G CA -0.050 45.037 45.100 -0.022 0.000 0.866 102 G HN 2.026 nan 8.290 nan 0.000 0.548 103 A N -0.786 122.017 122.820 -0.028 0.000 2.076 103 A HA 0.263 4.581 4.320 -0.004 0.000 0.220 103 A C 2.918 180.493 177.584 -0.016 0.000 1.160 103 A CA 3.213 55.232 52.037 -0.031 0.000 0.653 103 A CB -0.843 18.140 19.000 -0.029 0.000 0.801 103 A HN 2.442 nan 8.150 nan 0.000 0.455 104 A N -0.640 122.174 122.820 -0.010 0.000 2.019 104 A HA 0.144 4.461 4.320 -0.004 0.000 0.219 104 A C 2.214 179.801 177.584 0.005 0.000 1.164 104 A CA 1.663 53.698 52.037 -0.003 0.000 0.644 104 A CB -0.966 18.032 19.000 -0.003 0.000 0.805 104 A HN 0.735 nan 8.150 nan 0.000 0.449 105 G N -1.074 107.730 108.800 0.006 0.000 2.712 105 G HA2 0.161 4.119 3.960 -0.004 0.000 0.212 105 G HA3 0.161 4.119 3.960 -0.004 0.000 0.212 105 G C 1.202 176.139 174.900 0.061 0.000 1.142 105 G CA 0.438 45.551 45.100 0.022 0.000 0.789 105 G HN 0.292 nan 8.290 nan 0.000 0.535 106 L N 0.806 122.065 121.223 0.060 0.000 1.956 106 L HA -0.056 4.281 4.340 -0.004 0.000 0.216 106 L C 2.810 179.803 176.870 0.205 0.000 1.073 106 L CA 1.304 56.228 54.840 0.141 0.000 0.762 106 L CB -0.820 41.263 42.059 0.041 0.000 0.889 106 L HN 0.089 nan 8.230 nan 0.000 0.433 107 L N -0.761 120.519 121.223 0.094 0.000 2.046 107 L HA -0.126 4.211 4.340 -0.004 0.000 0.208 107 L C 0.144 177.022 176.870 0.013 0.000 1.077 107 L CA 1.917 56.788 54.840 0.052 0.000 0.747 107 L CB -2.863 39.208 42.059 0.020 0.000 0.896 107 L HN 0.219 nan 8.230 nan 0.000 0.432 108 P HA -0.099 nan 4.420 nan 0.000 0.215 108 P C 1.747 179.028 177.300 -0.031 0.000 1.153 108 P CA 1.439 64.530 63.100 -0.015 0.000 0.853 108 P CB -0.006 31.689 31.700 -0.008 0.000 0.788 109 T N -0.327 114.226 114.554 -0.000 0.000 2.777 109 T HA -0.108 4.240 4.350 -0.004 0.000 0.266 109 T C 1.741 176.321 174.700 -0.200 0.000 1.040 109 T CA 0.844 62.923 62.100 -0.036 0.000 1.141 109 T CB -0.901 68.029 68.868 0.103 0.000 0.868 109 T HN 0.056 nan 8.240 nan 0.000 0.444 110 L N 0.566 121.639 121.223 -0.250 0.000 2.083 110 L HA -0.079 4.258 4.340 -0.004 0.000 0.209 110 L C 2.802 179.518 176.870 -0.256 0.000 1.083 110 L CA 1.196 55.760 54.840 -0.460 0.000 0.752 110 L CB -0.534 41.344 42.059 -0.301 0.000 0.899 110 L HN 0.283 nan 8.230 nan 0.000 0.433 111 A N -0.302 122.430 122.820 -0.146 0.000 1.902 111 A HA -0.193 4.125 4.320 -0.004 0.000 0.217 111 A C 2.419 179.938 177.584 -0.108 0.000 1.181 111 A CA 1.663 53.636 52.037 -0.107 0.000 0.623 111 A CB -0.697 18.259 19.000 -0.073 0.000 0.818 111 A HN 0.524 nan 8.150 nan 0.000 0.443 112 A N -0.088 122.665 122.820 -0.112 0.000 1.898 112 A HA -0.024 4.293 4.320 -0.004 0.000 0.216 112 A C 2.026 179.544 177.584 -0.111 0.000 1.181 112 A CA 1.499 53.480 52.037 -0.093 0.000 0.620 112 A CB -0.449 18.503 19.000 -0.080 0.000 0.819 112 A HN 0.404 nan 8.150 nan 0.000 0.442 113 I N -0.268 120.198 120.570 -0.174 0.000 2.179 113 I HA -0.189 3.979 4.170 -0.004 0.000 0.242 113 I C 2.501 178.532 176.117 -0.143 0.000 1.088 113 I CA 1.281 62.469 61.300 -0.187 0.000 1.357 113 I CB -1.165 36.639 38.000 -0.327 0.000 1.051 113 I HN 0.293 nan 8.210 nan 0.000 0.409 114 R N 1.003 121.412 120.500 -0.151 0.000 2.105 114 R HA -0.086 4.251 4.340 -0.004 0.000 0.239 114 R C 1.982 178.238 176.300 -0.074 0.000 1.135 114 R CA 1.402 57.436 56.100 -0.109 0.000 0.967 114 R CB -0.851 29.387 30.300 -0.103 0.000 0.861 114 R HN 0.382 nan 8.270 nan 0.000 0.442 115 A N -0.025 122.755 122.820 -0.068 0.000 2.238 115 A HA 0.240 4.558 4.320 -0.004 0.000 0.208 115 A C 1.294 178.860 177.584 -0.031 0.000 1.177 115 A CA 0.777 52.787 52.037 -0.044 0.000 0.804 115 A CB -0.260 18.715 19.000 -0.042 0.000 0.823 115 A HN 0.417 nan 8.150 nan 0.000 0.482 116 G N -0.179 108.599 108.800 -0.037 0.000 2.225 116 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.267 116 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.267 116 G C 0.203 175.104 174.900 0.000 0.000 1.024 116 G CA 0.590 45.681 45.100 -0.015 0.000 0.784 116 G HN 0.432 nan 8.290 nan 0.000 0.507 117 K N 0.069 120.461 120.400 -0.013 0.000 2.149 117 K HA 0.412 4.730 4.320 -0.004 0.000 0.245 117 K C 0.703 177.309 176.600 0.009 0.000 1.024 117 K CA -0.134 56.154 56.287 0.002 0.000 0.899 117 K CB 0.195 32.688 32.500 -0.011 0.000 1.038 117 K HN 0.093 nan 8.250 nan 0.000 0.496 118 T N 2.447 117.018 114.554 0.028 0.000 2.737 118 T HA 0.249 4.596 4.350 -0.004 0.000 0.296 118 T C 0.201 174.895 174.700 -0.010 0.000 0.922 118 T CA -0.434 61.684 62.100 0.031 0.000 1.079 118 T CB 0.103 69.019 68.868 0.079 0.000 0.892 118 T HN 0.138 nan 8.240 nan 0.000 0.514 119 I N 4.926 125.469 120.570 -0.044 0.000 2.315 119 I HA 0.244 4.411 4.170 -0.004 0.000 0.291 119 I C -0.270 175.791 176.117 -0.093 0.000 1.006 119 I CA -1.209 60.052 61.300 -0.065 0.000 1.265 119 I CB 0.915 38.870 38.000 -0.075 0.000 1.387 119 I HN 0.388 nan 8.210 nan 0.000 0.475 120 L N 7.373 128.547 121.223 -0.081 0.000 2.328 120 L HA 0.241 4.578 4.340 -0.004 0.000 0.280 120 L C -0.042 176.777 176.870 -0.085 0.000 1.111 120 L CA -0.349 54.431 54.840 -0.099 0.000 0.909 120 L CB 0.243 42.252 42.059 -0.083 0.000 1.277 120 L HN 0.356 nan 8.230 nan 0.000 0.433 121 L N 3.832 124.996 121.223 -0.098 0.000 2.433 121 L HA 0.424 4.762 4.340 -0.004 0.000 0.284 121 L C 0.741 177.576 176.870 -0.057 0.000 1.120 121 L CA 0.308 55.105 54.840 -0.071 0.000 0.879 121 L CB 0.348 42.356 42.059 -0.084 0.000 1.232 121 L HN 0.646 nan 8.230 nan 0.000 0.454 122 A N 4.471 127.265 122.820 -0.043 0.000 2.985 122 A HA 0.518 4.835 4.320 -0.004 0.000 0.303 122 A C -0.400 177.166 177.584 -0.030 0.000 1.048 122 A CA -0.366 51.648 52.037 -0.038 0.000 1.016 122 A CB -0.772 18.201 19.000 -0.044 0.000 1.118 122 A HN 0.805 nan 8.150 nan 0.000 0.529 123 N N -2.309 116.377 118.700 -0.023 0.000 2.367 123 N HA 0.313 5.050 4.740 -0.004 0.000 0.278 123 N C -0.253 175.243 175.510 -0.023 0.000 1.117 123 N CA -0.793 52.244 53.050 -0.021 0.000 0.867 123 N CB 1.132 39.611 38.487 -0.013 0.000 1.649 123 N HN -0.087 nan 8.380 nan 0.000 0.479 124 K N 0.179 120.564 120.400 -0.024 0.000 2.211 124 K HA -0.007 4.310 4.320 -0.004 0.000 0.201 124 K C 0.917 177.485 176.600 -0.052 0.000 1.052 124 K CA 0.490 56.764 56.287 -0.022 0.000 0.973 124 K CB 0.066 32.563 32.500 -0.005 0.000 0.766 124 K HN 0.650 nan 8.250 nan 0.000 0.466 125 E N 1.545 121.706 120.200 -0.064 0.000 2.086 125 E HA -0.250 4.097 4.350 -0.004 0.000 0.200 125 E C 1.749 178.226 176.600 -0.205 0.000 1.012 125 E CA 2.264 58.600 56.400 -0.105 0.000 0.812 125 E CB -0.106 29.542 29.700 -0.087 0.000 0.743 125 E HN 0.281 nan 8.360 nan 0.000 0.453 126 S N 0.230 115.802 115.700 -0.213 0.000 2.414 126 S HA -0.250 4.217 4.470 -0.004 0.000 0.225 126 S C 2.094 176.393 174.600 -0.500 0.000 1.041 126 S CA 1.779 59.721 58.200 -0.429 0.000 1.114 126 S CB -0.993 62.179 63.200 -0.046 0.000 1.064 126 S HN 0.362 nan 8.310 nan 0.000 0.420 127 L N 1.023 122.097 121.223 -0.248 0.000 2.109 127 L HA 0.007 4.344 4.340 -0.004 0.000 0.207 127 L C 2.789 179.574 176.870 -0.142 0.000 1.086 127 L CA 0.761 55.468 54.840 -0.221 0.000 0.760 127 L CB -0.717 41.294 42.059 -0.079 0.000 0.910 127 L HN 0.262 nan 8.230 nan 0.000 0.437 128 V N 0.104 119.981 119.914 -0.062 0.000 2.407 128 V HA -0.249 3.869 4.120 -0.004 0.000 0.248 128 V C 2.647 178.719 176.094 -0.036 0.000 1.055 128 V CA 2.419 64.737 62.300 0.030 0.000 1.049 128 V CB -0.688 31.150 31.823 0.024 0.000 0.662 128 V HN 0.682 nan 8.190 nan 0.000 0.455 129 T N -4.429 110.026 114.554 -0.166 0.000 3.034 129 T HA -0.015 4.332 4.350 -0.004 0.000 0.248 129 T C 1.071 175.591 174.700 -0.299 0.000 1.040 129 T CA 0.764 62.749 62.100 -0.191 0.000 1.107 129 T CB -0.228 68.526 68.868 -0.190 0.000 0.932 129 T HN 0.421 nan 8.240 nan 0.000 0.474 130 C N 2.314 121.320 119.300 -0.490 0.000 2.624 130 C HA 0.698 5.156 4.460 -0.004 0.000 0.263 130 C C 2.304 176.895 174.990 -0.666 0.000 1.587 130 C CA -1.168 57.502 59.018 -0.580 0.000 1.718 130 C CB -0.942 26.291 27.740 -0.845 0.000 3.050 130 C HN 0.689 nan 8.230 nan 0.000 0.517 131 G N 1.690 109.976 108.800 -0.858 0.000 2.628 131 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.217 131 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.217 131 G C 1.697 175.722 174.900 -1.458 0.000 1.240 131 G CA 1.219 45.355 45.100 -1.608 0.000 0.792 131 G HN 0.584 nan 8.290 nan 0.000 0.593 132 R N 0.081 119.615 120.500 -1.610 0.000 2.081 132 R HA 0.064 4.402 4.340 -0.004 0.000 0.235 132 R C 2.718 178.830 176.300 -0.314 0.000 1.131 132 R CA 1.080 56.722 56.100 -0.763 0.000 0.960 132 R CB -0.356 29.710 30.300 -0.389 0.000 0.856 132 R HN 0.439 nan 8.270 nan 0.000 0.436 133 L N -0.464 120.601 121.223 -0.263 0.000 1.989 133 L HA -0.190 4.148 4.340 -0.004 0.000 0.211 133 L C 2.392 179.311 176.870 0.082 0.000 1.071 133 L CA 1.646 56.449 54.840 -0.062 0.000 0.749 133 L CB -0.650 41.393 42.059 -0.026 0.000 0.890 133 L HN 0.222 nan 8.230 nan 0.000 0.431 134 F N -0.844 118.963 119.950 -0.238 0.000 2.146 134 F HA -0.215 4.310 4.527 -0.003 0.000 0.298 134 F C 2.714 178.428 175.800 -0.145 0.000 1.096 134 F CA 0.416 58.309 58.000 -0.179 0.000 1.275 134 F CB -0.046 38.840 39.000 -0.190 0.000 1.008 134 F HN 0.057 nan 8.300 nan 0.000 0.480 135 M N -0.257 119.355 119.600 0.021 0.000 2.213 135 M HA -0.205 4.272 4.480 -0.004 0.000 0.263 135 M C 1.478 177.787 176.300 0.015 0.000 1.062 135 M CA 1.469 56.792 55.300 0.037 0.000 1.105 135 M CB -1.103 31.549 32.600 0.086 0.000 1.385 135 M HN 0.066 nan 8.290 nan 0.000 0.417 136 D N 0.417 120.807 120.400 -0.017 0.000 2.149 136 D HA -0.001 4.636 4.640 -0.004 0.000 0.201 136 D C 2.021 178.283 176.300 -0.062 0.000 0.972 136 D CA 1.428 55.406 54.000 -0.037 0.000 0.835 136 D CB -0.078 40.702 40.800 -0.033 0.000 0.966 136 D HN 0.304 nan 8.370 nan 0.000 0.476 137 A N 0.547 123.326 122.820 -0.069 0.000 1.933 137 A HA -0.130 4.187 4.320 -0.004 0.000 0.218 137 A C 2.487 180.003 177.584 -0.113 0.000 1.175 137 A CA 1.095 53.065 52.037 -0.111 0.000 0.628 137 A CB -0.611 18.275 19.000 -0.190 0.000 0.814 137 A HN 0.146 nan 8.150 nan 0.000 0.444 138 V N -0.011 119.850 119.914 -0.089 0.000 2.379 138 V HA -0.224 3.893 4.120 -0.004 0.000 0.245 138 V C 2.507 178.569 176.094 -0.052 0.000 1.044 138 V CA 2.250 64.520 62.300 -0.050 0.000 1.036 138 V CB -0.572 31.260 31.823 0.015 0.000 0.664 138 V HN 0.647 nan 8.190 nan 0.000 0.453 139 K N -0.156 120.171 120.400 -0.122 0.000 2.057 139 K HA -0.290 4.028 4.320 -0.004 0.000 0.207 139 K C 2.258 178.743 176.600 -0.191 0.000 1.049 139 K CA 2.028 58.130 56.287 -0.309 0.000 0.931 139 K CB -0.083 32.160 32.500 -0.428 0.000 0.714 139 K HN 0.458 nan 8.250 nan 0.000 0.440 140 Q N 0.932 120.655 119.800 -0.128 0.000 1.956 140 Q HA -0.172 4.165 4.340 -0.004 0.000 0.208 140 Q C 1.783 177.743 176.000 -0.068 0.000 0.998 140 Q CA 2.989 58.737 55.803 -0.091 0.000 0.855 140 Q CB -0.441 28.251 28.738 -0.077 0.000 0.928 140 Q HN 0.349 nan 8.270 nan 0.000 0.418 141 S N -0.804 114.859 115.700 -0.061 0.000 2.607 141 S HA 0.052 4.519 4.470 -0.004 0.000 0.224 141 S C 0.148 174.739 174.600 -0.015 0.000 0.969 141 S CA 0.431 58.606 58.200 -0.041 0.000 0.927 141 S CB -0.010 63.159 63.200 -0.052 0.000 0.772 141 S HN 0.374 nan 8.310 nan 0.000 0.533 142 K N 0.623 121.016 120.400 -0.012 0.000 3.077 142 K HA -0.133 4.185 4.320 -0.004 0.000 0.264 142 K C 0.185 176.828 176.600 0.072 0.000 1.008 142 K CA 0.862 57.175 56.287 0.044 0.000 0.740 142 K CB -2.623 29.910 32.500 0.054 0.000 1.273 142 K HN 0.744 nan 8.250 nan 0.000 0.477 143 A N 0.735 123.582 122.820 0.045 0.000 2.322 143 A HA 0.383 4.700 4.320 -0.004 0.000 0.269 143 A C 0.435 178.062 177.584 0.071 0.000 1.094 143 A CA -0.330 51.731 52.037 0.039 0.000 0.807 143 A CB 0.613 19.604 19.000 -0.016 0.000 1.047 143 A HN 0.200 nan 8.150 nan 0.000 0.487 144 Q N 1.219 121.059 119.800 0.066 0.000 2.322 144 Q HA 0.389 4.726 4.340 -0.004 0.000 0.256 144 Q C -1.054 174.920 176.000 -0.042 0.000 0.960 144 Q CA 0.141 55.975 55.803 0.053 0.000 0.934 144 Q CB 1.053 29.859 28.738 0.113 0.000 1.200 144 Q HN 0.657 nan 8.270 nan 0.000 0.435 145 L N 4.617 125.795 121.223 -0.076 0.000 2.292 145 L HA 0.478 4.815 4.340 -0.004 0.000 0.284 145 L C -0.241 176.442 176.870 -0.312 0.000 1.065 145 L CA -0.483 54.271 54.840 -0.144 0.000 0.806 145 L CB 0.813 42.813 42.059 -0.099 0.000 1.175 145 L HN 0.372 nan 8.230 nan 0.000 0.431 146 L N 5.834 126.839 121.223 -0.364 0.000 2.457 146 L HA 0.397 4.734 4.340 -0.004 0.000 0.266 146 L C -2.344 174.292 176.870 -0.389 0.000 0.979 146 L CA -1.787 52.688 54.840 -0.609 0.000 0.857 146 L CB 2.182 43.899 42.059 -0.571 0.000 1.213 146 L HN 0.352 nan 8.230 nan 0.000 0.418 147 P HA 0.062 nan 4.420 nan 0.000 0.271 147 P C 0.463 177.708 177.300 -0.092 0.000 1.226 147 P CA -0.139 62.866 63.100 -0.158 0.000 0.765 147 P CB 2.209 33.879 31.700 -0.050 0.000 0.835 148 V N 2.212 122.091 119.914 -0.057 0.000 2.992 148 V HA -0.058 4.059 4.120 -0.004 0.000 0.250 148 V C 1.131 177.208 176.094 -0.028 0.000 1.090 148 V CA 0.762 63.039 62.300 -0.038 0.000 1.101 148 V CB -1.091 30.702 31.823 -0.049 0.000 0.743 148 V HN 0.545 nan 8.190 nan 0.000 0.468 149 D N 0.037 120.434 120.400 -0.004 0.000 2.583 149 D HA -0.098 4.540 4.640 -0.004 0.000 0.232 149 D C 1.577 177.813 176.300 -0.107 0.000 1.128 149 D CA 0.979 54.948 54.000 -0.051 0.000 0.859 149 D CB 1.000 41.850 40.800 0.083 0.000 1.169 149 D HN 0.084 nan 8.370 nan 0.000 0.481 150 S N 2.775 118.325 115.700 -0.250 0.000 2.372 150 S HA -0.307 4.161 4.470 -0.004 0.000 0.227 150 S C 1.490 176.003 174.600 -0.144 0.000 1.044 150 S CA 1.987 60.032 58.200 -0.260 0.000 1.050 150 S CB -0.232 62.585 63.200 -0.639 0.000 0.901 150 S HN 0.620 nan 8.310 nan 0.000 0.447 151 E N 0.201 120.270 120.200 -0.218 0.000 2.028 151 E HA -0.078 4.269 4.350 -0.004 0.000 0.191 151 E C 2.190 178.767 176.600 -0.039 0.000 0.988 151 E CA 1.508 57.823 56.400 -0.141 0.000 0.799 151 E CB -0.396 29.145 29.700 -0.264 0.000 0.755 151 E HN 0.622 nan 8.360 nan 0.000 0.447 152 H N -0.142 118.987 119.070 0.098 0.000 2.421 152 H HA -0.066 4.487 4.556 -0.005 0.000 0.298 152 H C 1.926 177.404 175.328 0.250 0.000 1.087 152 H CA 1.479 57.684 56.048 0.261 0.000 1.330 152 H CB -0.310 29.544 29.762 0.154 0.000 1.388 152 H HN 0.156 nan 8.280 nan 0.000 0.526 153 N N 0.693 119.516 118.700 0.204 0.000 2.106 153 N HA -0.094 4.643 4.740 -0.004 0.000 0.188 153 N C 2.086 177.652 175.510 0.093 0.000 1.029 153 N CA 1.481 54.596 53.050 0.109 0.000 0.848 153 N CB -0.138 38.364 38.487 0.025 0.000 1.007 153 N HN 0.242 nan 8.380 nan 0.000 0.423 154 A N 0.497 123.371 122.820 0.090 0.000 1.908 154 A HA -0.098 4.220 4.320 -0.004 0.000 0.218 154 A C 2.252 179.865 177.584 0.049 0.000 1.181 154 A CA 1.231 53.321 52.037 0.088 0.000 0.627 154 A CB -0.836 18.257 19.000 0.156 0.000 0.818 154 A HN 0.410 nan 8.150 nan 0.000 0.445 155 I N -2.055 118.537 120.570 0.037 0.000 2.179 155 I HA -0.228 3.940 4.170 -0.004 0.000 0.242 155 I C 2.323 178.364 176.117 -0.127 0.000 1.088 155 I CA 1.547 62.770 61.300 -0.129 0.000 1.357 155 I CB -0.357 37.443 38.000 -0.334 0.000 1.051 155 I HN 0.440 nan 8.210 nan 0.000 0.409 156 F N 1.734 121.634 119.950 -0.082 0.000 2.091 156 F HA -0.312 4.212 4.527 -0.005 0.000 0.299 156 F C 2.632 178.413 175.800 -0.032 0.000 1.103 156 F CA 1.870 59.859 58.000 -0.018 0.000 1.228 156 F CB -0.315 38.718 39.000 0.055 0.000 0.984 156 F HN 0.063 nan 8.300 nan 0.000 0.477 157 Q N -0.807 119.061 119.800 0.114 0.000 2.291 157 Q HA -0.114 4.224 4.340 -0.004 0.000 0.205 157 Q C 1.685 177.689 176.000 0.008 0.000 0.970 157 Q CA 1.351 57.181 55.803 0.046 0.000 0.876 157 Q CB -0.183 28.535 28.738 -0.033 0.000 0.935 157 Q HN 0.308 nan 8.270 nan 0.000 0.455 158 S N 0.002 115.690 115.700 -0.021 0.000 2.597 158 S HA 0.136 4.603 4.470 -0.004 0.000 0.224 158 S C -0.099 174.524 174.600 0.038 0.000 0.955 158 S CA -0.142 58.066 58.200 0.014 0.000 0.933 158 S CB 0.286 63.492 63.200 0.010 0.000 0.788 158 S HN 0.059 nan 8.310 nan 0.000 0.488 159 L N 3.028 124.209 121.223 -0.070 0.000 2.334 159 L HA 0.596 4.933 4.340 -0.004 0.000 0.270 159 L C -2.176 174.679 176.870 -0.025 0.000 1.018 159 L CA -2.287 52.507 54.840 -0.076 0.000 0.811 159 L CB 0.551 42.452 42.059 -0.265 0.000 1.271 159 L HN -0.051 nan 8.230 nan 0.000 0.443 160 P HA 0.132 nan 4.420 nan 0.000 0.276 160 P C -0.147 177.167 177.300 0.023 0.000 1.244 160 P CA -0.390 62.741 63.100 0.051 0.000 0.801 160 P CB 0.820 32.580 31.700 0.100 0.000 1.006 161 Q N 0.787 120.635 119.800 0.080 0.000 2.135 161 Q HA -0.134 4.203 4.340 -0.004 0.000 0.204 161 Q C -0.669 175.488 176.000 0.261 0.000 0.981 161 Q CA 2.166 58.084 55.803 0.192 0.000 0.856 161 Q CB -1.696 27.179 28.738 0.229 0.000 0.902 161 Q HN 0.522 nan 8.270 nan 0.000 0.425 162 P HA -0.130 nan 4.420 nan 0.000 0.222 162 P C 1.031 178.379 177.300 0.080 0.000 1.147 162 P CA 0.995 64.167 63.100 0.119 0.000 0.790 162 P CB 0.053 31.791 31.700 0.062 0.000 0.780 163 I N -1.013 119.574 120.570 0.029 0.000 2.494 163 I HA -0.070 4.097 4.170 -0.004 0.000 0.250 163 I C 2.229 178.307 176.117 -0.066 0.000 1.112 163 I CA 1.158 62.437 61.300 -0.035 0.000 1.438 163 I CB -1.452 36.514 38.000 -0.057 0.000 1.111 163 I HN 0.062 nan 8.210 nan 0.000 0.431 164 Q N 0.131 119.847 119.800 -0.140 0.000 2.077 164 Q HA -0.190 4.147 4.340 -0.004 0.000 0.206 164 Q C 0.252 176.211 176.000 -0.068 0.000 0.989 164 Q CA 1.408 57.032 55.803 -0.299 0.000 0.853 164 Q CB -0.248 28.247 28.738 -0.405 0.000 0.907 164 Q HN 0.573 nan 8.270 nan 0.000 0.418 165 H N -0.284 118.879 119.070 0.155 0.000 2.505 165 H HA 0.156 4.709 4.556 -0.004 0.000 0.351 165 H C -0.079 175.223 175.328 -0.044 0.000 1.151 165 H CA -0.054 56.093 56.048 0.165 0.000 1.339 165 H CB 0.733 30.613 29.762 0.198 0.000 1.483 165 H HN 0.170 nan 8.280 nan 0.000 0.558 166 N N -0.817 117.833 118.700 -0.083 0.000 2.776 166 N HA -0.201 4.536 4.740 -0.004 0.000 0.250 166 N C -0.995 173.948 175.510 -0.945 0.000 1.112 166 N CA -0.023 52.520 53.050 -0.845 0.000 0.733 166 N CB -1.156 37.069 38.487 -0.436 0.000 1.097 166 N HN 0.315 nan 8.380 nan 0.000 0.558 167 L N 0.381 121.367 121.223 -0.395 0.000 2.584 167 L HA 0.366 4.703 4.340 -0.004 0.000 0.272 167 L C 1.508 178.299 176.870 -0.131 0.000 1.195 167 L CA 1.995 56.748 54.840 -0.145 0.000 0.920 167 L CB -0.009 42.076 42.059 0.043 0.000 1.173 167 L HN 0.472 nan 8.230 nan 0.000 0.489 168 G N 3.513 112.289 108.800 -0.040 0.000 2.308 168 G HA2 -0.368 3.589 3.960 -0.004 0.000 0.221 168 G HA3 -0.368 3.589 3.960 -0.004 0.000 0.221 168 G C 0.628 175.659 174.900 0.217 0.000 1.032 168 G CA 0.554 45.724 45.100 0.116 0.000 0.623 168 G HN 0.785 nan 8.290 nan 0.000 0.506 169 Y N -0.383 119.971 120.300 0.089 0.000 2.535 169 Y HA 0.788 5.335 4.550 -0.005 0.000 0.264 169 Y C 1.759 177.703 175.900 0.073 0.000 1.087 169 Y CA 0.159 58.307 58.100 0.080 0.000 1.285 169 Y CB -0.433 38.071 38.460 0.072 0.000 1.200 169 Y HN 0.660 nan 8.280 nan 0.000 0.514 170 A N 2.152 124.932 122.820 -0.066 0.000 2.466 170 A HA 0.006 4.323 4.320 -0.004 0.000 0.238 170 A C -0.127 177.473 177.584 0.026 0.000 1.074 170 A CA 0.057 52.087 52.037 -0.012 0.000 0.774 170 A CB -0.078 18.878 19.000 -0.073 0.000 1.015 170 A HN 0.487 nan 8.150 nan 0.000 0.498 171 D N 1.386 121.806 120.400 0.034 0.000 2.264 171 D HA 0.272 4.909 4.640 -0.004 0.000 0.250 171 D C 0.934 177.236 176.300 0.004 0.000 1.113 171 D CA -0.291 53.724 54.000 0.026 0.000 0.871 171 D CB 0.858 41.676 40.800 0.031 0.000 1.167 171 D HN 0.455 nan 8.370 nan 0.000 0.447 172 L N 3.101 124.319 121.223 -0.010 0.000 2.023 172 L HA -0.119 4.219 4.340 -0.004 0.000 0.205 172 L C 2.458 179.302 176.870 -0.043 0.000 1.073 172 L CA 0.996 55.810 54.840 -0.042 0.000 0.745 172 L CB -0.413 41.608 42.059 -0.063 0.000 0.900 172 L HN 0.588 nan 8.230 nan 0.000 0.435 173 E N 0.212 120.394 120.200 -0.030 0.000 2.058 173 E HA -0.296 4.052 4.350 -0.004 0.000 0.194 173 E C 2.189 178.786 176.600 -0.004 0.000 0.997 173 E CA 1.497 57.884 56.400 -0.022 0.000 0.801 173 E CB -0.054 29.638 29.700 -0.013 0.000 0.746 173 E HN 0.401 nan 8.360 nan 0.000 0.450 174 Q N -0.265 119.538 119.800 0.004 0.000 2.152 174 Q HA -0.181 4.156 4.340 -0.004 0.000 0.206 174 Q C 0.978 176.991 176.000 0.021 0.000 0.985 174 Q CA 1.660 57.472 55.803 0.015 0.000 0.863 174 Q CB -0.135 28.614 28.738 0.020 0.000 0.904 174 Q HN 0.318 nan 8.270 nan 0.000 0.422 175 N N -1.212 117.498 118.700 0.017 0.000 2.322 175 N HA 0.137 4.874 4.740 -0.004 0.000 0.216 175 N C 0.184 175.735 175.510 0.068 0.000 1.144 175 N CA 0.579 53.651 53.050 0.037 0.000 0.830 175 N CB 1.004 39.509 38.487 0.029 0.000 1.034 175 N HN 0.334 nan 8.380 nan 0.000 0.484 176 G N -0.688 108.142 108.800 0.050 0.000 2.148 176 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.254 176 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.254 176 G C -0.102 174.809 174.900 0.019 0.000 0.981 176 G CA 0.124 45.279 45.100 0.091 0.000 0.670 176 G HN 0.209 nan 8.290 nan 0.000 0.528 177 V N 0.902 120.735 119.914 -0.135 0.000 2.406 177 V HA 0.361 4.478 4.120 -0.004 0.000 0.272 177 V C 1.609 177.574 176.094 -0.215 0.000 1.043 177 V CA 0.017 62.108 62.300 -0.349 0.000 0.915 177 V CB 1.521 33.120 31.823 -0.373 0.000 0.988 177 V HN 0.094 nan 8.190 nan 0.000 0.466 178 V N 3.625 123.409 119.914 -0.218 0.000 2.500 178 V HA 0.074 4.191 4.120 -0.004 0.000 0.243 178 V C 0.850 176.862 176.094 -0.136 0.000 1.039 178 V CA 1.517 63.738 62.300 -0.131 0.000 1.053 178 V CB 0.347 32.115 31.823 -0.093 0.000 0.695 178 V HN 0.982 nan 8.190 nan 0.000 0.463 179 S N -1.383 114.208 115.700 -0.181 0.000 2.587 179 S HA 0.582 5.049 4.470 -0.004 0.000 0.269 179 S C -1.438 173.046 174.600 -0.193 0.000 1.154 179 S CA -0.756 57.352 58.200 -0.154 0.000 0.824 179 S CB 1.975 65.115 63.200 -0.100 0.000 1.118 179 S HN -0.063 nan 8.310 nan 0.000 0.462 180 I N 2.025 122.499 120.570 -0.161 0.000 2.321 180 I HA 0.353 4.520 4.170 -0.004 0.000 0.291 180 I C -0.634 175.422 176.117 -0.102 0.000 0.998 180 I CA -0.786 60.409 61.300 -0.176 0.000 1.227 180 I CB 1.033 38.932 38.000 -0.169 0.000 1.368 180 I HN 0.641 nan 8.210 nan 0.000 0.466 181 L N 6.850 128.015 121.223 -0.097 0.000 2.272 181 L HA 0.347 4.684 4.340 -0.004 0.000 0.284 181 L C -0.278 176.583 176.870 -0.017 0.000 1.045 181 L CA -0.771 54.040 54.840 -0.049 0.000 0.842 181 L CB 1.116 43.137 42.059 -0.063 0.000 1.224 181 L HN 0.335 nan 8.230 nan 0.000 0.430 182 L N 4.614 125.847 121.223 0.016 0.000 2.278 182 L HA 0.396 4.734 4.340 -0.004 0.000 0.287 182 L C 0.560 177.459 176.870 0.048 0.000 1.072 182 L CA 0.310 55.169 54.840 0.031 0.000 0.819 182 L CB 1.305 43.398 42.059 0.056 0.000 1.176 182 L HN 0.649 nan 8.230 nan 0.000 0.435 183 T N 1.695 116.286 114.554 0.062 0.000 2.925 183 T HA 0.948 5.295 4.350 -0.004 0.000 0.285 183 T C -0.007 174.742 174.700 0.081 0.000 1.021 183 T CA -0.371 61.797 62.100 0.113 0.000 1.042 183 T CB 1.784 70.768 68.868 0.193 0.000 1.037 183 T HN 0.870 nan 8.240 nan 0.000 0.481 184 G N -0.316 108.534 108.800 0.083 0.000 2.704 184 G HA2 0.468 4.426 3.960 -0.004 0.000 0.293 184 G HA3 0.468 4.426 3.960 -0.004 0.000 0.293 184 G C 0.497 175.411 174.900 0.023 0.000 1.421 184 G CA -0.208 44.904 45.100 0.019 0.000 0.870 184 G HN 0.943 nan 8.290 nan 0.000 0.492 185 S N -0.618 115.083 115.700 0.002 0.000 2.428 185 S HA 0.292 4.759 4.470 -0.004 0.000 0.230 185 S C 2.013 176.597 174.600 -0.026 0.000 1.014 185 S CA 1.356 59.547 58.200 -0.015 0.000 0.957 185 S CB -0.086 63.120 63.200 0.010 0.000 0.784 185 S HN 2.661 nan 8.310 nan 0.000 0.499 186 G N 0.493 109.253 108.800 -0.067 0.000 2.217 186 G HA2 0.186 4.143 3.960 -0.004 0.000 0.246 186 G HA3 0.186 4.143 3.960 -0.004 0.000 0.246 186 G C 1.218 176.157 174.900 0.065 0.000 0.990 186 G CA 0.277 45.341 45.100 -0.061 0.000 0.627 186 G HN 1.900 nan 8.290 nan 0.000 0.522 187 G N -0.056 108.751 108.800 0.011 0.000 2.750 187 G HA2 0.127 4.084 3.960 -0.004 0.000 0.228 187 G HA3 0.127 4.084 3.960 -0.004 0.000 0.228 187 G C -0.629 174.238 174.900 -0.056 0.000 1.367 187 G CA 0.448 45.536 45.100 -0.020 0.000 0.871 187 G HN 0.945 nan 8.290 nan 0.000 0.560 188 P HA 0.059 nan 4.420 nan 0.000 0.225 188 P C 1.114 178.371 177.300 -0.071 0.000 1.156 188 P CA 1.261 64.219 63.100 -0.236 0.000 0.787 188 P CB -0.026 31.424 31.700 -0.416 0.000 0.802 189 F N -0.407 119.558 119.950 0.025 0.000 2.713 189 F HA 0.356 4.880 4.527 -0.005 0.000 0.294 189 F C 2.409 178.230 175.800 0.033 0.000 1.152 189 F CA -0.857 57.132 58.000 -0.018 0.000 1.385 189 F CB -0.165 38.771 39.000 -0.106 0.000 0.981 189 F HN -0.215 nan 8.300 nan 0.000 0.514 190 R N 1.346 121.976 120.500 0.216 0.000 2.091 190 R HA -0.148 4.190 4.340 -0.004 0.000 0.238 190 R C 1.066 177.440 176.300 0.124 0.000 1.136 190 R CA 1.673 57.895 56.100 0.204 0.000 0.959 190 R CB 0.037 30.430 30.300 0.156 0.000 0.856 190 R HN 0.374 nan 8.270 nan 0.000 0.437 191 E N -0.581 119.677 120.200 0.097 0.000 2.548 191 E HA 0.089 4.436 4.350 -0.004 0.000 0.206 191 E C -0.729 175.893 176.600 0.036 0.000 1.005 191 E CA -0.205 56.228 56.400 0.056 0.000 0.951 191 E CB 1.223 30.950 29.700 0.044 0.000 1.035 191 E HN 0.155 nan 8.360 nan 0.000 0.470 192 T N 3.188 117.770 114.554 0.046 0.000 2.901 192 T HA 0.130 4.477 4.350 -0.004 0.000 0.301 192 T C -2.332 172.343 174.700 -0.043 0.000 1.012 192 T CA -1.199 60.896 62.100 -0.009 0.000 1.135 192 T CB 0.678 69.512 68.868 -0.058 0.000 0.936 192 T HN -0.072 nan 8.240 nan 0.000 0.539 193 P HA 0.112 nan 4.420 nan 0.000 0.264 193 P C 0.986 178.246 177.300 -0.067 0.000 1.193 193 P CA -0.095 62.976 63.100 -0.049 0.000 0.763 193 P CB 0.386 32.059 31.700 -0.045 0.000 0.810 194 L N 3.091 124.280 121.223 -0.056 0.000 2.081 194 L HA -0.260 4.077 4.340 -0.004 0.000 0.212 194 L C 2.534 179.370 176.870 -0.057 0.000 1.080 194 L CA 1.634 56.440 54.840 -0.058 0.000 0.754 194 L CB -0.744 41.288 42.059 -0.045 0.000 0.893 194 L HN 0.514 nan 8.230 nan 0.000 0.433 195 R N -0.345 120.125 120.500 -0.050 0.000 2.152 195 R HA -0.152 4.185 4.340 -0.004 0.000 0.232 195 R C 0.966 177.230 176.300 -0.061 0.000 1.117 195 R CA 1.648 57.721 56.100 -0.045 0.000 0.981 195 R CB -0.599 29.680 30.300 -0.035 0.000 0.870 195 R HN 0.345 nan 8.270 nan 0.000 0.451 196 D N 1.165 121.512 120.400 -0.089 0.000 2.323 196 D HA 0.065 4.702 4.640 -0.004 0.000 0.209 196 D C 2.066 178.251 176.300 -0.192 0.000 0.973 196 D CA 0.344 54.269 54.000 -0.124 0.000 0.874 196 D CB 0.016 40.734 40.800 -0.137 0.000 0.930 196 D HN 0.202 nan 8.370 nan 0.000 0.521 197 L N 0.809 121.916 121.223 -0.194 0.000 2.079 197 L HA -0.183 4.155 4.340 -0.004 0.000 0.210 197 L C 2.398 179.215 176.870 -0.088 0.000 1.081 197 L CA 1.194 55.890 54.840 -0.240 0.000 0.752 197 L CB -0.498 41.526 42.059 -0.058 0.000 0.896 197 L HN 0.006 nan 8.230 nan 0.000 0.433 198 A N -0.209 122.596 122.820 -0.024 0.000 2.070 198 A HA -0.168 4.150 4.320 -0.004 0.000 0.220 198 A C 2.201 179.803 177.584 0.031 0.000 1.159 198 A CA 1.993 54.047 52.037 0.028 0.000 0.656 198 A CB -0.678 18.329 19.000 0.012 0.000 0.800 198 A HN 0.546 nan 8.150 nan 0.000 0.453 199 T N -3.973 110.562 114.554 -0.030 0.000 3.054 199 T HA 0.347 4.694 4.350 -0.004 0.000 0.255 199 T C 0.616 175.298 174.700 -0.030 0.000 1.035 199 T CA -0.386 61.708 62.100 -0.011 0.000 0.941 199 T CB -0.273 68.578 68.868 -0.029 0.000 1.026 199 T HN 0.102 nan 8.240 nan 0.000 0.533 200 M N 2.772 122.285 119.600 -0.145 0.000 2.250 200 M HA 0.242 4.720 4.480 -0.004 0.000 0.337 200 M C 0.669 177.052 176.300 0.138 0.000 1.161 200 M CA 0.352 55.526 55.300 -0.210 0.000 1.088 200 M CB 0.269 32.367 32.600 -0.837 0.000 1.639 200 M HN 0.172 nan 8.290 nan 0.000 0.447 201 T N 3.071 117.722 114.554 0.161 0.000 2.934 201 T HA 0.321 4.668 4.350 -0.004 0.000 0.283 201 T C -1.685 173.169 174.700 0.257 0.000 1.005 201 T CA -1.910 60.303 62.100 0.190 0.000 1.041 201 T CB 1.191 70.102 68.868 0.070 0.000 1.042 201 T HN 0.368 nan 8.240 nan 0.000 0.505 202 P HA -0.084 nan 4.420 nan 0.000 0.216 202 P C 0.799 178.144 177.300 0.076 0.000 1.153 202 P CA 1.052 64.066 63.100 -0.143 0.000 0.858 202 P CB 0.159 31.616 31.700 -0.405 0.000 0.789 203 D N -1.167 119.257 120.400 0.040 0.000 2.117 203 D HA -0.157 4.480 4.640 -0.004 0.000 0.197 203 D C 2.094 178.447 176.300 0.088 0.000 0.987 203 D CA 1.155 55.184 54.000 0.048 0.000 0.829 203 D CB -0.521 40.292 40.800 0.021 0.000 0.961 203 D HN 0.294 nan 8.370 nan 0.000 0.460 204 Q N -0.003 119.883 119.800 0.144 0.000 2.079 204 Q HA 0.004 4.342 4.340 -0.004 0.000 0.200 204 Q C 2.182 178.312 176.000 0.216 0.000 0.974 204 Q CA 1.282 57.205 55.803 0.199 0.000 0.840 204 Q CB -0.093 28.793 28.738 0.247 0.000 0.898 204 Q HN 0.219 nan 8.270 nan 0.000 0.430 205 A N 0.068 123.082 122.820 0.324 0.000 2.019 205 A HA -0.154 4.163 4.320 -0.004 0.000 0.219 205 A C 1.970 179.584 177.584 0.050 0.000 1.164 205 A CA 1.024 53.145 52.037 0.141 0.000 0.644 205 A CB -0.502 18.828 19.000 0.552 0.000 0.805 205 A HN 0.481 nan 8.150 nan 0.000 0.449 206 C N -0.163 119.212 119.300 0.125 0.000 2.626 206 C HA 0.230 4.687 4.460 -0.004 0.000 0.266 206 C C 1.185 176.222 174.990 0.078 0.000 1.317 206 C CA -0.757 58.341 59.018 0.133 0.000 1.716 206 C CB -1.607 26.208 27.740 0.124 0.000 1.819 206 C HN 0.391 nan 8.230 nan 0.000 0.578 207 R N 1.755 122.252 120.500 -0.005 0.000 2.543 207 R HA 0.388 4.725 4.340 -0.004 0.000 0.277 207 R C -0.450 175.832 176.300 -0.030 0.000 1.074 207 R CA 0.560 56.608 56.100 -0.086 0.000 1.076 207 R CB 0.235 30.504 30.300 -0.051 0.000 0.993 207 R HN 0.694 nan 8.270 nan 0.000 0.459 208 H N -0.411 118.649 119.070 -0.017 0.000 3.159 208 H HA 0.133 4.686 4.556 -0.005 0.000 0.313 208 H C -2.640 172.687 175.328 -0.002 0.000 1.071 208 H CA -1.449 54.594 56.048 -0.009 0.000 1.451 208 H CB 0.831 30.602 29.762 0.014 0.000 2.075 208 H HN 0.395 nan 8.280 nan 0.000 0.443 209 P HA 0.073 nan 4.420 nan 0.000 0.245 209 P C -0.217 177.130 177.300 0.078 0.000 1.206 209 P CA 0.080 63.202 63.100 0.036 0.000 0.781 209 P CB 0.592 32.289 31.700 -0.005 0.000 0.994 210 N N 0.037 118.845 118.700 0.179 0.000 2.096 210 N HA -0.061 4.676 4.740 -0.004 0.000 0.229 210 N C 0.205 175.755 175.510 0.067 0.000 1.231 210 N CA 0.808 53.943 53.050 0.142 0.000 0.933 210 N CB -0.367 38.288 38.487 0.281 0.000 0.971 210 N HN 0.023 nan 8.380 nan 0.000 0.388 211 W N 0.037 121.317 121.300 -0.034 0.000 2.166 211 W HA 0.346 5.004 4.660 -0.003 0.000 0.364 211 W C 0.225 176.728 176.519 -0.026 0.000 1.344 211 W CA -0.666 56.645 57.345 -0.056 0.000 1.471 211 W CB -0.030 29.358 29.460 -0.120 0.000 1.220 211 W HN 0.179 nan 8.180 nan 0.000 0.666 212 S N 1.751 117.596 115.700 0.241 0.000 2.592 212 S HA 0.639 5.107 4.470 -0.004 0.000 0.305 212 S C -0.491 174.183 174.600 0.123 0.000 1.118 212 S CA -0.871 57.446 58.200 0.195 0.000 1.075 212 S CB -0.791 62.491 63.200 0.136 0.000 1.107 212 S HN 0.397 nan 8.310 nan 0.000 0.503 213 M N 1.737 121.368 119.600 0.052 0.000 2.716 213 M HA 0.788 5.266 4.480 -0.004 0.000 0.307 213 M C 0.471 176.807 176.300 0.060 0.000 1.223 213 M CA -1.069 54.227 55.300 -0.007 0.000 0.871 213 M CB 1.019 33.537 32.600 -0.136 0.000 1.739 213 M HN 0.455 nan 8.290 nan 0.000 0.475 214 G N 0.512 109.336 108.800 0.039 0.000 2.653 214 G HA2 0.256 4.214 3.960 -0.004 0.000 0.265 214 G HA3 0.256 4.214 3.960 -0.004 0.000 0.265 214 G C 0.412 175.360 174.900 0.080 0.000 1.237 214 G CA -0.645 44.491 45.100 0.060 0.000 0.946 214 G HN 0.864 nan 8.290 nan 0.000 0.522 215 R N -0.477 120.073 120.500 0.083 0.000 2.092 215 R HA -0.063 4.274 4.340 -0.004 0.000 0.231 215 R C 2.384 178.746 176.300 0.103 0.000 1.119 215 R CA 1.324 57.485 56.100 0.102 0.000 0.970 215 R CB -0.186 30.163 30.300 0.082 0.000 0.864 215 R HN 0.507 nan 8.270 nan 0.000 0.440 216 K N 1.711 122.156 120.400 0.076 0.000 2.009 216 K HA -0.144 4.173 4.320 -0.004 0.000 0.210 216 K C 1.708 178.341 176.600 0.055 0.000 1.049 216 K CA 1.587 57.917 56.287 0.072 0.000 0.929 216 K CB -0.306 32.221 32.500 0.046 0.000 0.714 216 K HN -0.013 nan 8.250 nan 0.000 0.440 217 I N 1.047 121.630 120.570 0.021 0.000 2.493 217 I HA -0.163 4.004 4.170 -0.004 0.000 0.254 217 I C 2.143 178.248 176.117 -0.020 0.000 1.160 217 I CA 1.042 62.331 61.300 -0.019 0.000 1.445 217 I CB -0.495 37.469 38.000 -0.059 0.000 1.086 217 I HN 0.116 nan 8.210 nan 0.000 0.433 218 S N 0.086 115.797 115.700 0.019 0.000 2.356 218 S HA -0.131 4.336 4.470 -0.004 0.000 0.223 218 S C 2.219 176.871 174.600 0.087 0.000 1.032 218 S CA 1.462 59.691 58.200 0.048 0.000 1.005 218 S CB -0.370 62.935 63.200 0.175 0.000 0.867 218 S HN 0.272 nan 8.310 nan 0.000 0.449 219 V N 2.387 122.390 119.914 0.147 0.000 2.343 219 V HA -0.179 3.939 4.120 -0.004 0.000 0.247 219 V C 1.987 178.163 176.094 0.137 0.000 1.051 219 V CA 1.775 64.206 62.300 0.218 0.000 1.036 219 V CB -0.769 31.228 31.823 0.290 0.000 0.654 219 V HN 0.353 nan 8.190 nan 0.000 0.451 220 D N -0.193 120.248 120.400 0.068 0.000 2.221 220 D HA -0.139 4.498 4.640 -0.004 0.000 0.204 220 D C 2.363 178.671 176.300 0.013 0.000 0.982 220 D CA 1.677 55.691 54.000 0.025 0.000 0.857 220 D CB -0.171 40.627 40.800 -0.004 0.000 0.934 220 D HN 0.475 nan 8.370 nan 0.000 0.475 221 S N -0.541 115.160 115.700 0.003 0.000 2.436 221 S HA 0.044 4.511 4.470 -0.004 0.000 0.228 221 S C 1.864 176.479 174.600 0.024 0.000 1.014 221 S CA 0.932 59.117 58.200 -0.025 0.000 0.950 221 S CB 0.097 63.260 63.200 -0.062 0.000 0.784 221 S HN 0.199 nan 8.310 nan 0.000 0.504 222 A N 0.708 123.579 122.820 0.084 0.000 2.072 222 A HA 0.098 4.415 4.320 -0.004 0.000 0.216 222 A C 2.234 180.094 177.584 0.460 0.000 1.156 222 A CA 1.484 53.612 52.037 0.152 0.000 0.701 222 A CB -0.822 18.172 19.000 -0.011 0.000 0.816 222 A HN 0.711 nan 8.150 nan 0.000 0.458 223 T N -5.245 109.497 114.554 0.313 0.000 3.037 223 T HA 0.260 4.607 4.350 -0.004 0.000 0.251 223 T C 0.858 175.697 174.700 0.233 0.000 1.079 223 T CA 0.667 62.909 62.100 0.236 0.000 1.067 223 T CB -0.333 68.512 68.868 -0.038 0.000 0.948 223 T HN 0.348 nan 8.240 nan 0.000 0.496 224 M N -0.891 118.769 119.600 0.100 0.000 2.872 224 M HA -0.201 4.277 4.480 -0.004 0.000 0.200 224 M C 1.003 177.288 176.300 -0.025 0.000 0.582 224 M CA 0.648 55.918 55.300 -0.050 0.000 0.706 224 M CB -1.409 31.024 32.600 -0.279 0.000 2.560 224 M HN 0.404 nan 8.290 nan 0.000 0.476 225 M N 0.584 120.182 119.600 -0.003 0.000 2.254 225 M HA -0.054 4.423 4.480 -0.004 0.000 0.265 225 M C 1.195 177.485 176.300 -0.016 0.000 1.066 225 M CA 2.605 57.898 55.300 -0.013 0.000 1.123 225 M CB -0.311 32.278 32.600 -0.018 0.000 1.388 225 M HN 0.419 nan 8.290 nan 0.000 0.425 226 N N 0.091 118.773 118.700 -0.030 0.000 2.084 226 N HA -0.213 4.524 4.740 -0.004 0.000 0.190 226 N C 1.629 177.113 175.510 -0.044 0.000 1.030 226 N CA 1.626 54.649 53.050 -0.046 0.000 0.849 226 N CB -0.139 38.300 38.487 -0.080 0.000 1.012 226 N HN 0.184 nan 8.380 nan 0.000 0.423 227 K N -0.163 120.203 120.400 -0.056 0.000 2.148 227 K HA 0.087 4.404 4.320 -0.004 0.000 0.204 227 K C 1.840 178.451 176.600 0.019 0.000 1.050 227 K CA 1.303 57.567 56.287 -0.039 0.000 0.942 227 K CB -0.970 31.488 32.500 -0.069 0.000 0.724 227 K HN 0.326 nan 8.250 nan 0.000 0.446 228 G N 0.449 109.251 108.800 0.002 0.000 2.418 228 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.217 228 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.217 228 G C 1.454 176.412 174.900 0.098 0.000 1.158 228 G CA 0.855 45.965 45.100 0.017 0.000 0.771 228 G HN 0.276 nan 8.290 nan 0.000 0.545 229 L N 0.034 121.300 121.223 0.073 0.000 2.056 229 L HA -0.025 4.312 4.340 -0.004 0.000 0.207 229 L C 2.818 179.771 176.870 0.138 0.000 1.078 229 L CA 1.159 56.057 54.840 0.097 0.000 0.749 229 L CB -0.437 41.653 42.059 0.053 0.000 0.901 229 L HN 0.282 nan 8.230 nan 0.000 0.433 230 E N -0.797 119.476 120.200 0.122 0.000 2.204 230 E HA -0.245 4.103 4.350 -0.004 0.000 0.194 230 E C 1.940 178.679 176.600 0.231 0.000 0.989 230 E CA 1.037 57.547 56.400 0.183 0.000 0.824 230 E CB -0.102 29.576 29.700 -0.037 0.000 0.756 230 E HN 0.473 nan 8.360 nan 0.000 0.477 231 Y N 1.208 121.528 120.300 0.033 0.000 2.200 231 Y HA -0.186 4.361 4.550 -0.004 0.000 0.290 231 Y C 1.918 177.746 175.900 -0.121 0.000 1.137 231 Y CA 1.384 59.465 58.100 -0.032 0.000 1.163 231 Y CB -0.040 38.382 38.460 -0.064 0.000 0.988 231 Y HN -0.082 nan 8.280 nan 0.000 0.518 232 I N 0.504 121.145 120.570 0.119 0.000 2.179 232 I HA -0.310 3.857 4.170 -0.004 0.000 0.242 232 I C 2.224 178.355 176.117 0.023 0.000 1.088 232 I CA 1.921 63.249 61.300 0.047 0.000 1.357 232 I CB -0.443 37.752 38.000 0.324 0.000 1.051 232 I HN 0.330 nan 8.210 nan 0.000 0.409 233 E N 1.044 121.299 120.200 0.092 0.000 2.051 233 E HA -0.219 4.129 4.350 -0.004 0.000 0.192 233 E C 2.367 178.851 176.600 -0.193 0.000 0.991 233 E CA 1.326 57.734 56.400 0.014 0.000 0.799 233 E CB -0.294 29.338 29.700 -0.114 0.000 0.748 233 E HN 0.520 nan 8.360 nan 0.000 0.449 234 A N 1.751 124.478 122.820 -0.156 0.000 1.940 234 A HA -0.209 4.109 4.320 -0.004 0.000 0.219 234 A C 2.104 179.557 177.584 -0.219 0.000 1.176 234 A CA 1.179 53.139 52.037 -0.128 0.000 0.631 234 A CB -0.371 18.773 19.000 0.240 0.000 0.814 234 A HN 0.044 nan 8.150 nan 0.000 0.446 235 R N -1.437 118.795 120.500 -0.446 0.000 2.073 235 R HA -0.188 4.149 4.340 -0.004 0.000 0.234 235 R C 2.048 178.125 176.300 -0.371 0.000 1.134 235 R CA 1.725 57.453 56.100 -0.619 0.000 0.952 235 R CB -0.517 28.963 30.300 -1.367 0.000 0.850 235 R HN 0.813 nan 8.270 nan 0.000 0.433 236 W N 0.469 121.686 121.300 -0.139 0.000 2.408 236 W HA -0.143 4.513 4.660 -0.007 0.000 0.311 236 W C 2.153 178.582 176.519 -0.151 0.000 1.190 236 W CA -0.105 57.212 57.345 -0.047 0.000 1.321 236 W CB -0.596 28.857 29.460 -0.013 0.000 1.143 236 W HN 0.050 nan 8.180 nan 0.000 0.501 237 L N -0.628 120.528 121.223 -0.112 0.000 2.042 237 L HA -0.131 4.206 4.340 -0.004 0.000 0.210 237 L C 1.438 178.030 176.870 -0.462 0.000 1.076 237 L CA 1.925 56.499 54.840 -0.442 0.000 0.749 237 L CB -0.791 40.697 42.059 -0.952 0.000 0.893 237 L HN -0.018 nan 8.230 nan 0.000 0.432 238 F N -1.278 118.660 119.950 -0.019 0.000 2.639 238 F HA 0.246 4.770 4.527 -0.004 0.000 0.302 238 F C 0.997 176.768 175.800 -0.049 0.000 1.097 238 F CA -0.192 57.784 58.000 -0.041 0.000 1.294 238 F CB -0.334 38.626 39.000 -0.066 0.000 1.027 238 F HN 0.124 nan 8.300 nan 0.000 0.550 239 N N 1.747 120.495 118.700 0.080 0.000 2.725 239 N HA -0.229 4.509 4.740 -0.004 0.000 0.251 239 N C -0.612 174.901 175.510 0.004 0.000 1.031 239 N CA 0.571 53.654 53.050 0.055 0.000 0.720 239 N CB -0.811 37.728 38.487 0.087 0.000 0.930 239 N HN 0.371 nan 8.380 nan 0.000 0.543 240 A N -0.001 122.786 122.820 -0.056 0.000 2.324 240 A HA 0.700 5.018 4.320 -0.004 0.000 0.330 240 A C 0.627 178.107 177.584 -0.173 0.000 1.165 240 A CA 0.096 52.072 52.037 -0.102 0.000 0.813 240 A CB 0.964 19.900 19.000 -0.106 0.000 1.197 240 A HN 0.768 nan 8.150 nan 0.000 0.484 241 S N 1.272 116.902 115.700 -0.117 0.000 2.707 241 S HA 0.582 5.049 4.470 -0.004 0.000 0.276 241 S C 1.335 175.869 174.600 -0.111 0.000 1.179 241 S CA -0.020 58.123 58.200 -0.096 0.000 0.992 241 S CB 1.122 64.299 63.200 -0.038 0.000 1.030 241 S HN 1.677 nan 8.310 nan 0.000 0.554 242 A N 1.473 124.267 122.820 -0.044 0.000 1.883 242 A HA -0.082 4.235 4.320 -0.004 0.000 0.217 242 A C 2.445 180.050 177.584 0.034 0.000 1.186 242 A CA 2.320 54.375 52.037 0.030 0.000 0.624 242 A CB -1.802 17.253 19.000 0.092 0.000 0.822 242 A HN 1.413 nan 8.150 nan 0.000 0.444 243 S N -0.725 114.983 115.700 0.013 0.000 2.447 243 S HA -0.163 4.305 4.470 -0.004 0.000 0.233 243 S C 1.576 176.169 174.600 -0.013 0.000 1.006 243 S CA 1.265 59.470 58.200 0.009 0.000 0.957 243 S CB -0.406 62.795 63.200 0.003 0.000 0.773 243 S HN 0.686 nan 8.310 nan 0.000 0.507 244 Q N 0.082 119.859 119.800 -0.039 0.000 2.365 244 Q HA 0.301 4.638 4.340 -0.004 0.000 0.203 244 Q C -0.429 175.527 176.000 -0.074 0.000 0.929 244 Q CA 0.194 55.958 55.803 -0.064 0.000 0.948 244 Q CB 0.103 28.794 28.738 -0.078 0.000 1.043 244 Q HN 0.492 nan 8.270 nan 0.000 0.505 245 M N 0.633 120.207 119.600 -0.042 0.000 2.383 245 M HA 0.390 4.867 4.480 -0.004 0.000 0.325 245 M C -0.861 175.476 176.300 0.060 0.000 1.092 245 M CA -0.135 55.155 55.300 -0.017 0.000 0.961 245 M CB 1.943 34.511 32.600 -0.054 0.000 1.672 245 M HN -0.055 nan 8.290 nan 0.000 0.438 246 E N 1.581 121.810 120.200 0.049 0.000 2.272 246 E HA 0.610 4.957 4.350 -0.004 0.000 0.269 246 E C -1.344 175.301 176.600 0.075 0.000 0.877 246 E CA -0.732 55.700 56.400 0.054 0.000 0.755 246 E CB 3.166 32.869 29.700 0.005 0.000 1.192 246 E HN 0.340 nan 8.360 nan 0.000 0.422 247 V N 3.641 123.606 119.914 0.085 0.000 2.417 247 V HA 0.432 4.549 4.120 -0.004 0.000 0.291 247 V C -0.814 175.314 176.094 0.057 0.000 1.024 247 V CA -0.737 61.611 62.300 0.080 0.000 0.861 247 V CB 1.386 33.261 31.823 0.087 0.000 0.985 247 V HN 0.456 nan 8.190 nan 0.000 0.436 248 L N 5.655 126.919 121.223 0.068 0.000 2.410 248 L HA 0.629 4.966 4.340 -0.004 0.000 0.270 248 L C -0.522 176.423 176.870 0.126 0.000 0.983 248 L CA -0.116 54.784 54.840 0.101 0.000 0.822 248 L CB 1.891 44.024 42.059 0.123 0.000 1.285 248 L HN 0.523 nan 8.230 nan 0.000 0.409 249 I N 3.823 124.465 120.570 0.121 0.000 2.395 249 I HA 0.209 4.377 4.170 -0.004 0.000 0.289 249 I C -0.781 175.446 176.117 0.183 0.000 1.023 249 I CA -0.202 61.159 61.300 0.101 0.000 1.350 249 I CB 0.672 38.710 38.000 0.064 0.000 1.409 249 I HN 0.633 nan 8.210 nan 0.000 0.507 250 H N 8.111 127.190 119.070 0.015 0.000 2.808 250 H HA 0.331 4.884 4.556 -0.005 0.000 0.268 250 H C -2.454 172.830 175.328 -0.074 0.000 1.306 250 H CA -2.102 53.890 56.048 -0.093 0.000 1.565 250 H CB 1.217 30.967 29.762 -0.020 0.000 1.632 250 H HN 0.214 nan 8.280 nan 0.000 0.525 251 P HA -0.223 nan 4.420 nan 0.000 0.218 251 P C 0.994 178.093 177.300 -0.335 0.000 1.154 251 P CA 1.496 64.458 63.100 -0.231 0.000 0.872 251 P CB 0.450 32.065 31.700 -0.143 0.000 0.790 252 Q N -1.428 118.022 119.800 -0.583 0.000 2.297 252 Q HA 0.050 4.388 4.340 -0.004 0.000 0.204 252 Q C 1.036 176.812 176.000 -0.374 0.000 0.962 252 Q CA 0.824 56.365 55.803 -0.438 0.000 0.879 252 Q CB -0.764 27.767 28.738 -0.344 0.000 0.947 252 Q HN 0.023 nan 8.270 nan 0.000 0.462 253 S N -1.351 114.019 115.700 -0.551 0.000 3.521 253 S HA -0.166 4.301 4.470 -0.004 0.000 0.328 253 S C 0.951 175.658 174.600 0.178 0.000 1.165 253 S CA 0.538 58.755 58.200 0.028 0.000 0.941 253 S CB -1.661 61.661 63.200 0.205 0.000 0.951 253 S HN 0.277 nan 8.310 nan 0.000 0.539 254 V N -0.433 119.594 119.914 0.189 0.000 2.379 254 V HA 0.048 4.165 4.120 -0.004 0.000 0.243 254 V C 1.105 177.140 176.094 -0.099 0.000 1.035 254 V CA 1.282 63.605 62.300 0.038 0.000 1.035 254 V CB -0.147 31.698 31.823 0.037 0.000 0.673 254 V HN 0.515 nan 8.190 nan 0.000 0.457 255 I N 0.212 120.864 120.570 0.136 0.000 2.441 255 I HA 0.140 4.308 4.170 -0.004 0.000 0.287 255 I C 1.182 177.356 176.117 0.095 0.000 1.049 255 I CA 0.401 61.674 61.300 -0.045 0.000 1.381 255 I CB 0.661 38.591 38.000 -0.117 0.000 1.409 255 I HN 0.181 nan 8.210 nan 0.000 0.523 256 H N 3.109 122.281 119.070 0.171 0.000 2.592 256 H HA 0.446 4.999 4.556 -0.004 0.000 0.265 256 H C 0.084 175.467 175.328 0.092 0.000 0.955 256 H CA -0.027 56.127 56.048 0.176 0.000 1.175 256 H CB 0.661 30.536 29.762 0.189 0.000 1.433 256 H HN 0.590 nan 8.280 nan 0.000 0.537 257 S N -0.837 114.958 115.700 0.158 0.000 2.708 257 S HA 0.319 4.786 4.470 -0.004 0.000 0.274 257 S C -1.168 173.446 174.600 0.025 0.000 0.927 257 S CA -0.768 57.476 58.200 0.073 0.000 1.002 257 S CB 0.844 64.071 63.200 0.044 0.000 1.265 257 S HN 0.120 nan 8.310 nan 0.000 0.457 258 M N 0.904 120.491 119.600 -0.021 0.000 2.755 258 M HA 0.747 5.224 4.480 -0.004 0.000 0.273 258 M C -1.598 174.644 176.300 -0.096 0.000 1.278 258 M CA -0.879 54.394 55.300 -0.045 0.000 0.819 258 M CB 2.057 34.625 32.600 -0.053 0.000 1.694 258 M HN 0.350 nan 8.290 nan 0.000 0.460 259 V N 1.035 120.896 119.914 -0.089 0.000 2.623 259 V HA 0.497 4.614 4.120 -0.004 0.000 0.304 259 V C -0.858 175.140 176.094 -0.161 0.000 1.054 259 V CA -0.642 61.546 62.300 -0.187 0.000 0.882 259 V CB 2.067 33.743 31.823 -0.244 0.000 1.002 259 V HN 0.742 nan 8.190 nan 0.000 0.424 260 R N 3.298 123.659 120.500 -0.232 0.000 2.312 260 R HA 0.561 4.898 4.340 -0.004 0.000 0.311 260 R C -1.539 174.606 176.300 -0.259 0.000 1.004 260 R CA -0.293 55.722 56.100 -0.142 0.000 0.902 260 R CB 0.892 31.124 30.300 -0.112 0.000 1.073 260 R HN 0.671 nan 8.270 nan 0.000 0.457 261 Y N 1.478 121.741 120.300 -0.063 0.000 2.534 261 Y HA 0.112 4.660 4.550 -0.004 0.000 0.329 261 Y C 1.536 177.410 175.900 -0.043 0.000 1.154 261 Y CA -0.486 57.582 58.100 -0.053 0.000 1.192 261 Y CB 1.640 40.069 38.460 -0.050 0.000 1.275 261 Y HN 0.585 nan 8.280 nan 0.000 0.491 262 Q N 0.403 120.282 119.800 0.133 0.000 2.152 262 Q HA -0.223 4.115 4.340 -0.004 0.000 0.206 262 Q C 0.932 176.964 176.000 0.052 0.000 0.985 262 Q CA 1.975 57.816 55.803 0.063 0.000 0.863 262 Q CB -0.119 28.651 28.738 0.053 0.000 0.904 262 Q HN 0.788 nan 8.270 nan 0.000 0.422 263 D N -2.053 118.385 120.400 0.064 0.000 2.363 263 D HA 0.036 4.673 4.640 -0.004 0.000 0.226 263 D C 1.045 177.357 176.300 0.019 0.000 1.020 263 D CA 0.873 54.888 54.000 0.026 0.000 0.892 263 D CB 0.161 40.963 40.800 0.004 0.000 0.900 263 D HN 0.308 nan 8.370 nan 0.000 0.531 264 G N -0.761 108.062 108.800 0.038 0.000 2.213 264 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.226 264 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.226 264 G C 0.428 175.343 174.900 0.025 0.000 0.992 264 G CA 0.057 45.169 45.100 0.019 0.000 0.632 264 G HN 0.398 nan 8.290 nan 0.000 0.511 265 S N -0.236 115.489 115.700 0.040 0.000 2.568 265 S HA 0.489 4.956 4.470 -0.004 0.000 0.282 265 S C 0.238 174.903 174.600 0.107 0.000 1.338 265 S CA 0.195 58.410 58.200 0.025 0.000 1.045 265 S CB 2.094 65.258 63.200 -0.060 0.000 0.873 265 S HN 0.864 nan 8.310 nan 0.000 0.516 266 V N 4.341 124.288 119.914 0.055 0.000 2.443 266 V HA 0.369 4.487 4.120 -0.004 0.000 0.293 266 V C -0.399 175.726 176.094 0.052 0.000 1.021 266 V CA -0.566 61.773 62.300 0.065 0.000 0.848 266 V CB 1.224 33.032 31.823 -0.025 0.000 0.998 266 V HN 0.693 nan 8.190 nan 0.000 0.424 267 L N 4.334 125.627 121.223 0.117 0.000 2.309 267 L HA 0.932 5.270 4.340 -0.004 0.000 0.282 267 L C 0.253 177.146 176.870 0.039 0.000 1.036 267 L CA -0.310 54.570 54.840 0.068 0.000 0.806 267 L CB 1.718 43.839 42.059 0.104 0.000 1.220 267 L HN 0.752 nan 8.230 nan 0.000 0.429 268 A N 2.905 125.738 122.820 0.021 0.000 2.527 268 A HA 0.647 4.964 4.320 -0.004 0.000 0.293 268 A C -1.475 176.128 177.584 0.031 0.000 1.117 268 A CA -0.545 51.502 52.037 0.017 0.000 0.723 268 A CB 2.350 21.353 19.000 0.005 0.000 1.313 268 A HN 0.583 nan 8.150 nan 0.000 0.411 269 Q N 0.862 120.685 119.800 0.039 0.000 2.333 269 Q HA 0.652 4.990 4.340 -0.004 0.000 0.267 269 Q C -2.032 173.967 176.000 -0.003 0.000 1.012 269 Q CA -0.428 55.407 55.803 0.053 0.000 0.824 269 Q CB 1.475 30.265 28.738 0.087 0.000 1.290 269 Q HN 0.630 nan 8.270 nan 0.000 0.449 270 L N 1.450 122.661 121.223 -0.019 0.000 2.301 270 L HA 0.963 5.300 4.340 -0.004 0.000 0.264 270 L C 0.360 177.151 176.870 -0.132 0.000 1.016 270 L CA -0.273 54.471 54.840 -0.161 0.000 0.821 270 L CB 2.216 44.282 42.059 0.013 0.000 1.346 270 L HN 0.824 nan 8.230 nan 0.000 0.429 271 G N -0.682 107.973 108.800 -0.241 0.000 2.324 271 G HA2 0.282 4.239 3.960 -0.004 0.000 0.293 271 G HA3 0.282 4.239 3.960 -0.004 0.000 0.293 271 G C -1.634 173.264 174.900 -0.004 0.000 1.297 271 G CA -0.786 44.300 45.100 -0.023 0.000 0.853 271 G HN 0.298 nan 8.290 nan 0.000 0.535 272 E N -0.099 120.087 120.200 -0.023 0.000 2.371 272 E HA 0.329 4.677 4.350 -0.004 0.000 0.257 272 E C -2.079 174.351 176.600 -0.284 0.000 1.134 272 E CA -1.333 54.982 56.400 -0.143 0.000 0.919 272 E CB 1.153 30.770 29.700 -0.139 0.000 1.025 272 E HN 0.114 nan 8.360 nan 0.000 0.438 273 P HA 0.169 nan 4.420 nan 0.000 0.220 273 P C -0.931 175.894 177.300 -0.791 0.000 1.806 273 P CA 0.253 62.499 63.100 -1.423 0.000 0.976 273 P CB 0.053 30.963 31.700 -1.316 0.000 1.952 274 D N 1.608 121.777 120.400 -0.385 0.000 2.686 274 D HA 0.161 4.798 4.640 -0.004 0.000 0.249 274 D C 1.014 177.377 176.300 0.105 0.000 1.260 274 D CA -0.402 53.558 54.000 -0.066 0.000 0.910 274 D CB 1.391 42.149 40.800 -0.070 0.000 1.323 274 D HN -0.158 nan 8.370 nan 0.000 0.561 275 M N 2.581 122.294 119.600 0.188 0.000 2.446 275 M HA -0.056 4.421 4.480 -0.004 0.000 0.263 275 M C 1.702 178.044 176.300 0.069 0.000 1.066 275 M CA 0.921 56.315 55.300 0.156 0.000 1.087 275 M CB -0.575 32.089 32.600 0.108 0.000 1.406 275 M HN 0.390 nan 8.290 nan 0.000 0.459 276 R N -0.878 119.645 120.500 0.038 0.000 2.120 276 R HA -0.096 4.241 4.340 -0.004 0.000 0.234 276 R C 2.130 178.438 176.300 0.012 0.000 1.123 276 R CA 1.591 57.691 56.100 -0.000 0.000 0.975 276 R CB -0.528 29.753 30.300 -0.032 0.000 0.866 276 R HN 0.353 nan 8.270 nan 0.000 0.446 277 T N 1.461 116.041 114.554 0.043 0.000 2.614 277 T HA -0.075 4.272 4.350 -0.004 0.000 0.263 277 T C -1.025 173.740 174.700 0.108 0.000 1.055 277 T CA 1.409 63.553 62.100 0.073 0.000 1.162 277 T CB -0.878 68.047 68.868 0.095 0.000 0.863 277 T HN 0.253 nan 8.240 nan 0.000 0.414 278 P HA 0.041 nan 4.420 nan 0.000 0.218 278 P C 1.558 178.918 177.300 0.099 0.000 1.149 278 P CA 1.003 64.169 63.100 0.111 0.000 0.817 278 P CB -0.225 31.512 31.700 0.061 0.000 0.785 279 I N 0.437 121.032 120.570 0.041 0.000 2.163 279 I HA -0.244 3.923 4.170 -0.004 0.000 0.243 279 I C 2.633 178.738 176.117 -0.020 0.000 1.085 279 I CA 1.679 62.972 61.300 -0.012 0.000 1.347 279 I CB -0.834 37.139 38.000 -0.045 0.000 1.044 279 I HN -0.081 nan 8.210 nan 0.000 0.408 280 A N -0.073 122.747 122.820 0.000 0.000 1.972 280 A HA -0.297 4.020 4.320 -0.004 0.000 0.219 280 A C 2.152 179.778 177.584 0.070 0.000 1.169 280 A CA 2.073 54.110 52.037 -0.001 0.000 0.635 280 A CB -1.002 18.003 19.000 0.008 0.000 0.810 280 A HN 0.603 nan 8.150 nan 0.000 0.446 281 H N 0.678 119.780 119.070 0.052 0.000 2.321 281 H HA -0.135 4.418 4.556 -0.004 0.000 0.300 281 H C 2.294 177.691 175.328 0.116 0.000 1.087 281 H CA 2.927 59.040 56.048 0.107 0.000 1.319 281 H CB -0.373 29.454 29.762 0.109 0.000 1.379 281 H HN 0.490 nan 8.280 nan 0.000 0.501 282 T N -1.802 112.728 114.554 -0.040 0.000 2.821 282 T HA -0.153 4.195 4.350 -0.004 0.000 0.267 282 T C 2.146 176.822 174.700 -0.040 0.000 1.046 282 T CA 1.526 63.545 62.100 -0.135 0.000 1.139 282 T CB -0.362 68.442 68.868 -0.105 0.000 0.871 282 T HN 0.363 nan 8.240 nan 0.000 0.454 283 M N 1.114 120.704 119.600 -0.016 0.000 2.213 283 M HA 0.127 4.604 4.480 -0.004 0.000 0.263 283 M C 2.767 179.236 176.300 0.281 0.000 1.062 283 M CA 1.739 57.072 55.300 0.054 0.000 1.105 283 M CB -0.360 32.093 32.600 -0.244 0.000 1.385 283 M HN 0.510 nan 8.290 nan 0.000 0.417 284 A N -1.092 121.851 122.820 0.204 0.000 2.095 284 A HA -0.021 4.297 4.320 -0.004 0.000 0.212 284 A C 0.439 178.105 177.584 0.137 0.000 1.162 284 A CA -0.461 51.695 52.037 0.198 0.000 0.753 284 A CB -0.522 18.561 19.000 0.137 0.000 0.840 284 A HN 0.613 nan 8.150 nan 0.000 0.468 285 W N 2.692 123.914 121.300 -0.130 0.000 2.560 285 W HA 0.008 4.666 4.660 -0.004 0.000 0.335 285 W C -1.645 174.872 176.519 -0.003 0.000 1.147 285 W CA 0.083 57.350 57.345 -0.129 0.000 1.277 285 W CB 0.667 30.002 29.460 -0.209 0.000 1.152 285 W HN 0.153 nan 8.180 nan 0.000 0.561 286 P HA -0.004 nan 4.420 nan 0.000 0.257 286 P C -0.423 176.781 177.300 -0.160 0.000 1.325 286 P CA 0.518 63.223 63.100 -0.658 0.000 0.850 286 P CB 0.161 31.371 31.700 -0.817 0.000 1.324 287 N N 0.745 119.404 118.700 -0.069 0.000 2.643 287 N HA 0.355 5.092 4.740 -0.004 0.000 0.305 287 N C 0.338 175.879 175.510 0.053 0.000 1.283 287 N CA -0.434 52.618 53.050 0.003 0.000 0.946 287 N CB 0.985 39.475 38.487 0.004 0.000 1.149 287 N HN -0.102 nan 8.380 nan 0.000 0.600 288 R N -0.038 120.496 120.500 0.056 0.000 2.867 288 R HA 0.678 5.015 4.340 -0.004 0.000 0.268 288 R C -0.744 175.569 176.300 0.022 0.000 1.014 288 R CA -0.807 55.334 56.100 0.069 0.000 0.946 288 R CB 1.320 31.674 30.300 0.090 0.000 1.208 288 R HN 0.492 nan 8.270 nan 0.000 0.477 289 V N -2.441 117.485 119.914 0.020 0.000 3.147 289 V HA 0.503 4.620 4.120 -0.004 0.000 0.306 289 V C -0.220 175.881 176.094 0.011 0.000 1.209 289 V CA -1.228 61.051 62.300 -0.033 0.000 1.023 289 V CB 2.208 33.981 31.823 -0.083 0.000 1.059 289 V HN 0.811 nan 8.190 nan 0.000 0.435 290 N N 0.921 119.632 118.700 0.017 0.000 2.492 290 N HA 0.166 4.904 4.740 -0.004 0.000 0.260 290 N C 0.892 176.369 175.510 -0.055 0.000 1.215 290 N CA 0.437 53.494 53.050 0.012 0.000 0.923 290 N CB 1.275 39.801 38.487 0.065 0.000 1.092 290 N HN 1.042 nan 8.380 nan 0.000 0.448 291 S N 1.587 117.208 115.700 -0.132 0.000 2.603 291 S HA 0.261 4.729 4.470 -0.004 0.000 0.232 291 S C 1.218 175.545 174.600 -0.455 0.000 1.016 291 S CA 0.267 58.335 58.200 -0.220 0.000 0.976 291 S CB 0.492 63.636 63.200 -0.092 0.000 0.921 291 S HN 0.933 nan 8.310 nan 0.000 0.516 292 G N 0.950 109.463 108.800 -0.478 0.000 2.176 292 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.253 292 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.253 292 G C 0.047 174.870 174.900 -0.129 0.000 0.979 292 G CA 0.058 44.912 45.100 -0.410 0.000 0.641 292 G HN 0.741 nan 8.290 nan 0.000 0.530 293 V N 2.682 122.534 119.914 -0.103 0.000 2.530 293 V HA 0.389 4.506 4.120 -0.004 0.000 0.282 293 V C 1.147 177.224 176.094 -0.029 0.000 1.048 293 V CA 0.075 62.345 62.300 -0.051 0.000 0.997 293 V CB 1.273 33.074 31.823 -0.037 0.000 0.987 293 V HN 0.649 nan 8.190 nan 0.000 0.477 294 K N 7.085 127.471 120.400 -0.024 0.000 2.319 294 K HA 0.329 4.647 4.320 -0.004 0.000 0.265 294 K C -2.366 174.223 176.600 -0.019 0.000 1.000 294 K CA -1.147 55.131 56.287 -0.015 0.000 0.943 294 K CB 0.129 32.618 32.500 -0.018 0.000 0.950 294 K HN 0.442 nan 8.250 nan 0.000 0.485 295 P HA -0.033 nan 4.420 nan 0.000 0.271 295 P C -0.550 176.728 177.300 -0.036 0.000 1.216 295 P CA -0.510 62.591 63.100 0.001 0.000 0.771 295 P CB 0.564 32.280 31.700 0.028 0.000 0.864 296 L N 3.398 124.579 121.223 -0.069 0.000 2.534 296 L HA 0.083 4.420 4.340 -0.004 0.000 0.271 296 L C 0.196 176.937 176.870 -0.214 0.000 1.178 296 L CA 0.562 55.280 54.840 -0.203 0.000 0.907 296 L CB -0.706 41.155 42.059 -0.331 0.000 1.164 296 L HN 0.282 nan 8.230 nan 0.000 0.482 297 D N 4.456 124.739 120.400 -0.195 0.000 2.380 297 D HA 0.059 4.697 4.640 -0.004 0.000 0.230 297 D C 0.736 176.949 176.300 -0.146 0.000 1.154 297 D CA -0.079 53.865 54.000 -0.092 0.000 0.859 297 D CB 0.313 41.084 40.800 -0.048 0.000 1.045 297 D HN 0.497 nan 8.370 nan 0.000 0.495 298 F N 1.418 121.365 119.950 -0.006 0.000 2.546 298 F HA -0.065 4.459 4.527 -0.004 0.000 0.298 298 F C 2.411 178.209 175.800 -0.004 0.000 1.120 298 F CA 0.294 58.292 58.000 -0.005 0.000 1.456 298 F CB 0.079 39.079 39.000 -0.001 0.000 1.088 298 F HN 0.451 nan 8.300 nan 0.000 0.572 299 C N -0.267 119.111 119.300 0.130 0.000 2.626 299 C HA 0.053 4.511 4.460 -0.004 0.000 0.266 299 C C 1.356 176.364 174.990 0.031 0.000 1.317 299 C CA 0.162 59.226 59.018 0.077 0.000 1.716 299 C CB -1.315 26.462 27.740 0.062 0.000 1.819 299 C HN 0.228 nan 8.230 nan 0.000 0.578 300 K N 0.281 120.682 120.400 0.001 0.000 3.202 300 K HA 0.355 4.673 4.320 -0.004 0.000 0.206 300 K C -0.988 175.584 176.600 -0.046 0.000 1.142 300 K CA -0.236 56.038 56.287 -0.022 0.000 0.979 300 K CB 0.541 33.021 32.500 -0.032 0.000 0.863 300 K HN 0.097 nan 8.250 nan 0.000 0.479 301 L N 0.190 121.394 121.223 -0.032 0.000 2.319 301 L HA 0.427 4.764 4.340 -0.004 0.000 0.267 301 L C 0.152 177.007 176.870 -0.025 0.000 1.011 301 L CA -0.502 54.309 54.840 -0.048 0.000 0.818 301 L CB 2.006 44.036 42.059 -0.048 0.000 1.316 301 L HN 0.005 nan 8.230 nan 0.000 0.432 302 S N 0.602 116.279 115.700 -0.039 0.000 2.610 302 S HA 0.692 5.160 4.470 -0.004 0.000 0.273 302 S C -0.045 174.544 174.600 -0.018 0.000 1.274 302 S CA -0.500 57.681 58.200 -0.032 0.000 1.023 302 S CB 1.296 64.464 63.200 -0.053 0.000 0.962 302 S HN 0.776 nan 8.310 nan 0.000 0.523 303 A N 2.387 125.202 122.820 -0.009 0.000 2.561 303 A HA 0.241 4.559 4.320 -0.004 0.000 0.234 303 A C -0.081 177.494 177.584 -0.015 0.000 1.055 303 A CA 0.047 52.087 52.037 0.005 0.000 0.756 303 A CB -0.402 18.602 19.000 0.007 0.000 0.986 303 A HN 0.773 nan 8.150 nan 0.000 0.505 304 L N 2.879 124.106 121.223 0.007 0.000 2.265 304 L HA 0.459 4.796 4.340 -0.004 0.000 0.288 304 L C 0.726 177.480 176.870 -0.194 0.000 1.058 304 L CA -0.324 54.495 54.840 -0.036 0.000 0.809 304 L CB 0.901 42.994 42.059 0.057 0.000 1.179 304 L HN 0.918 nan 8.230 nan 0.000 0.429 305 T N -0.920 113.428 114.554 -0.343 0.000 2.930 305 T HA 0.787 5.134 4.350 -0.004 0.000 0.290 305 T C -0.670 173.617 174.700 -0.689 0.000 1.052 305 T CA -0.692 61.191 62.100 -0.362 0.000 1.017 305 T CB 1.898 70.699 68.868 -0.111 0.000 1.137 305 T HN 0.174 nan 8.240 nan 0.000 0.511 306 F N -0.295 119.723 119.950 0.114 0.000 2.599 306 F HA 0.851 5.375 4.527 -0.005 0.000 0.311 306 F C 0.102 175.939 175.800 0.062 0.000 1.076 306 F CA -0.913 57.144 58.000 0.095 0.000 0.937 306 F CB 2.355 41.382 39.000 0.045 0.000 1.282 306 F HN 1.096 nan 8.300 nan 0.000 0.460 307 A N 0.748 123.707 122.820 0.231 0.000 2.612 307 A HA 0.863 5.180 4.320 -0.004 0.000 0.293 307 A C -1.687 175.960 177.584 0.105 0.000 1.075 307 A CA -0.632 51.488 52.037 0.138 0.000 0.680 307 A CB 0.986 20.048 19.000 0.103 0.000 1.279 307 A HN 1.228 nan 8.150 nan 0.000 0.411 308 A N 1.500 124.356 122.820 0.061 0.000 2.331 308 A HA 0.717 5.035 4.320 -0.004 0.000 0.283 308 A C -2.502 175.090 177.584 0.013 0.000 1.142 308 A CA -1.309 50.739 52.037 0.018 0.000 0.812 308 A CB -0.536 18.452 19.000 -0.020 0.000 1.074 308 A HN 0.503 nan 8.150 nan 0.000 0.497 309 P HA 0.167 nan 4.420 nan 0.000 0.271 309 P C -0.940 176.333 177.300 -0.045 0.000 1.220 309 P CA 0.101 63.233 63.100 0.054 0.000 0.768 309 P CB 0.581 32.306 31.700 0.041 0.000 0.848 310 D N 2.174 122.643 120.400 0.115 0.000 2.380 310 D HA 0.057 4.694 4.640 -0.004 0.000 0.230 310 D C 0.560 176.927 176.300 0.112 0.000 1.154 310 D CA -0.280 53.718 54.000 -0.004 0.000 0.859 310 D CB 0.156 40.961 40.800 0.008 0.000 1.045 310 D HN 0.386 nan 8.370 nan 0.000 0.495 311 Y N 1.586 121.940 120.300 0.089 0.000 2.384 311 Y HA -0.186 4.363 4.550 -0.002 0.000 0.289 311 Y C 1.661 177.575 175.900 0.023 0.000 1.152 311 Y CA 0.238 58.380 58.100 0.070 0.000 1.258 311 Y CB 0.289 38.768 38.460 0.032 0.000 0.979 311 Y HN 0.407 nan 8.280 nan 0.000 0.549 312 D N -0.038 120.440 120.400 0.130 0.000 2.219 312 D HA -0.135 4.502 4.640 -0.004 0.000 0.205 312 D C 2.033 178.322 176.300 -0.019 0.000 0.970 312 D CA 0.943 54.971 54.000 0.046 0.000 0.851 312 D CB -0.164 40.647 40.800 0.017 0.000 0.943 312 D HN 0.378 nan 8.370 nan 0.000 0.488 313 R N -0.500 119.944 120.500 -0.093 0.000 2.156 313 R HA -0.018 4.319 4.340 -0.004 0.000 0.207 313 R C 0.239 176.284 176.300 -0.425 0.000 1.040 313 R CA 0.373 56.282 56.100 -0.319 0.000 1.013 313 R CB 0.331 30.308 30.300 -0.539 0.000 0.931 313 R HN 0.117 nan 8.270 nan 0.000 0.465 314 Y N 0.794 121.170 120.300 0.127 0.000 2.553 314 Y HA 0.343 4.890 4.550 -0.005 0.000 0.369 314 Y C -1.803 174.144 175.900 0.078 0.000 0.964 314 Y CA -2.204 55.964 58.100 0.112 0.000 1.156 314 Y CB 1.538 40.078 38.460 0.132 0.000 1.218 314 Y HN 0.122 nan 8.280 nan 0.000 0.630 315 P HA -0.180 nan 4.420 nan 0.000 0.219 315 P C 1.209 178.496 177.300 -0.021 0.000 1.146 315 P CA 1.318 64.435 63.100 0.029 0.000 0.808 315 P CB 0.331 32.027 31.700 -0.007 0.000 0.779 316 C N -0.678 118.625 119.300 0.005 0.000 2.425 316 C HA -0.082 4.375 4.460 -0.004 0.000 0.277 316 C C 2.790 177.751 174.990 -0.049 0.000 1.280 316 C CA 0.466 59.467 59.018 -0.029 0.000 1.744 316 C CB -2.032 25.695 27.740 -0.022 0.000 1.989 316 C HN 0.188 nan 8.230 nan 0.000 0.491 317 L N 1.608 122.821 121.223 -0.017 0.000 2.046 317 L HA -0.078 4.259 4.340 -0.004 0.000 0.208 317 L C 2.371 179.086 176.870 -0.258 0.000 1.077 317 L CA 2.054 56.846 54.840 -0.079 0.000 0.747 317 L CB -0.730 41.349 42.059 0.034 0.000 0.896 317 L HN 0.146 nan 8.230 nan 0.000 0.432 318 K N -0.745 119.423 120.400 -0.388 0.000 2.155 318 K HA -0.118 4.199 4.320 -0.004 0.000 0.203 318 K C 1.959 178.355 176.600 -0.341 0.000 1.052 318 K CA 1.317 57.218 56.287 -0.644 0.000 0.948 318 K CB -0.593 31.412 32.500 -0.824 0.000 0.728 318 K HN 0.288 nan 8.250 nan 0.000 0.448 319 L N 0.513 121.610 121.223 -0.210 0.000 2.046 319 L HA 0.003 4.340 4.340 -0.004 0.000 0.208 319 L C 2.077 178.891 176.870 -0.093 0.000 1.077 319 L CA 2.180 56.945 54.840 -0.125 0.000 0.747 319 L CB -1.090 40.919 42.059 -0.084 0.000 0.896 319 L HN 0.234 nan 8.230 nan 0.000 0.432 320 A N -0.981 121.782 122.820 -0.096 0.000 1.933 320 A HA -0.221 4.096 4.320 -0.004 0.000 0.218 320 A C 2.253 179.821 177.584 -0.027 0.000 1.175 320 A CA 2.023 54.041 52.037 -0.031 0.000 0.628 320 A CB -0.511 18.476 19.000 -0.021 0.000 0.814 320 A HN 0.522 nan 8.150 nan 0.000 0.444 321 M N -0.805 118.662 119.600 -0.221 0.000 2.175 321 M HA -0.155 4.323 4.480 -0.004 0.000 0.264 321 M C 1.964 178.245 176.300 -0.031 0.000 1.063 321 M CA 1.685 56.809 55.300 -0.293 0.000 1.119 321 M CB -0.437 31.818 32.600 -0.575 0.000 1.377 321 M HN 0.480 nan 8.290 nan 0.000 0.415 322 E N 0.583 120.741 120.200 -0.069 0.000 2.107 322 E HA -0.080 4.267 4.350 -0.004 0.000 0.191 322 E C 2.144 178.765 176.600 0.035 0.000 0.982 322 E CA 1.058 57.447 56.400 -0.017 0.000 0.809 322 E CB -0.169 29.495 29.700 -0.059 0.000 0.756 322 E HN 0.492 nan 8.360 nan 0.000 0.459 323 A N 1.103 123.949 122.820 0.043 0.000 1.972 323 A HA -0.184 4.133 4.320 -0.004 0.000 0.219 323 A C 1.946 179.591 177.584 0.101 0.000 1.169 323 A CA 0.926 52.997 52.037 0.057 0.000 0.635 323 A CB -0.697 18.336 19.000 0.055 0.000 0.810 323 A HN 0.314 nan 8.150 nan 0.000 0.446 324 F N 1.145 121.123 119.950 0.046 0.000 2.126 324 F HA -0.184 4.340 4.527 -0.004 0.000 0.299 324 F C 2.212 178.026 175.800 0.024 0.000 1.096 324 F CA 2.096 60.132 58.000 0.061 0.000 1.255 324 F CB -0.031 39.026 39.000 0.096 0.000 0.997 324 F HN 0.222 nan 8.300 nan 0.000 0.479 325 E N 0.150 120.413 120.200 0.105 0.000 2.118 325 E HA -0.217 4.130 4.350 -0.004 0.000 0.195 325 E C 2.131 178.687 176.600 -0.074 0.000 0.992 325 E CA 1.118 57.524 56.400 0.011 0.000 0.804 325 E CB -0.526 29.210 29.700 0.060 0.000 0.741 325 E HN 0.540 nan 8.360 nan 0.000 0.458 326 Q N -0.304 119.463 119.800 -0.054 0.000 2.123 326 Q HA 0.106 4.443 4.340 -0.004 0.000 0.199 326 Q C 1.162 177.117 176.000 -0.075 0.000 0.966 326 Q CA 1.152 56.925 55.803 -0.050 0.000 0.845 326 Q CB 0.207 28.930 28.738 -0.025 0.000 0.907 326 Q HN 0.263 nan 8.270 nan 0.000 0.439 327 G N -0.561 108.172 108.800 -0.112 0.000 2.361 327 G HA2 -0.103 3.855 3.960 -0.004 0.000 0.331 327 G HA3 -0.103 3.855 3.960 -0.004 0.000 0.331 327 G C -0.369 174.507 174.900 -0.040 0.000 1.324 327 G CA -0.395 44.650 45.100 -0.091 0.000 0.984 327 G HN 0.022 nan 8.290 nan 0.000 0.586 328 Q N -0.384 119.411 119.800 -0.008 0.000 2.291 328 Q HA 0.026 4.363 4.340 -0.004 0.000 0.206 328 Q C 2.829 178.815 176.000 -0.023 0.000 0.976 328 Q CA 1.843 57.643 55.803 -0.006 0.000 0.875 328 Q CB -0.076 28.623 28.738 -0.066 0.000 0.927 328 Q HN 0.816 nan 8.270 nan 0.000 0.450 329 A N 0.896 123.700 122.820 -0.026 0.000 1.929 329 A HA -0.030 4.288 4.320 -0.004 0.000 0.216 329 A C 2.242 179.816 177.584 -0.016 0.000 1.176 329 A CA 1.353 53.374 52.037 -0.026 0.000 0.628 329 A CB -0.531 18.454 19.000 -0.025 0.000 0.816 329 A HN 0.379 nan 8.150 nan 0.000 0.444 330 A N -0.143 122.671 122.820 -0.010 0.000 1.872 330 A HA -0.063 4.254 4.320 -0.004 0.000 0.214 330 A C 2.475 180.069 177.584 0.017 0.000 1.187 330 A CA 2.442 54.479 52.037 -0.000 0.000 0.614 330 A CB -1.405 17.594 19.000 -0.001 0.000 0.826 330 A HN 0.737 nan 8.150 nan 0.000 0.442 331 T N -3.136 111.441 114.554 0.039 0.000 2.788 331 T HA -0.136 4.212 4.350 -0.004 0.000 0.268 331 T C 1.796 176.516 174.700 0.033 0.000 1.044 331 T CA 2.169 64.312 62.100 0.072 0.000 1.139 331 T CB -0.996 67.963 68.868 0.151 0.000 0.867 331 T HN 0.296 nan 8.240 nan 0.000 0.454 332 T N 1.974 116.530 114.554 0.004 0.000 2.777 332 T HA 0.161 4.509 4.350 -0.004 0.000 0.266 332 T C 2.469 177.160 174.700 -0.016 0.000 1.040 332 T CA 1.242 63.329 62.100 -0.022 0.000 1.141 332 T CB -0.789 68.053 68.868 -0.044 0.000 0.868 332 T HN 0.611 nan 8.240 nan 0.000 0.444 333 A N 1.078 123.891 122.820 -0.012 0.000 1.930 333 A HA 0.093 4.411 4.320 -0.004 0.000 0.217 333 A C 2.286 179.865 177.584 -0.007 0.000 1.175 333 A CA 0.938 52.969 52.037 -0.011 0.000 0.627 333 A CB -0.808 18.185 19.000 -0.011 0.000 0.815 333 A HN 0.469 nan 8.150 nan 0.000 0.443 334 L N -0.284 120.939 121.223 -0.000 0.000 2.046 334 L HA -0.219 4.118 4.340 -0.004 0.000 0.208 334 L C 2.419 179.289 176.870 -0.001 0.000 1.077 334 L CA 2.244 57.084 54.840 -0.000 0.000 0.747 334 L CB -0.407 41.658 42.059 0.011 0.000 0.896 334 L HN 0.568 nan 8.230 nan 0.000 0.432 335 N N -0.025 118.677 118.700 0.003 0.000 2.120 335 N HA -0.167 4.571 4.740 -0.004 0.000 0.188 335 N C 1.753 177.259 175.510 -0.007 0.000 1.024 335 N CA 1.743 54.792 53.050 -0.000 0.000 0.852 335 N CB -0.095 38.391 38.487 -0.002 0.000 1.003 335 N HN 0.390 nan 8.380 nan 0.000 0.424 336 A N 0.401 123.214 122.820 -0.010 0.000 1.877 336 A HA 0.054 4.372 4.320 -0.004 0.000 0.216 336 A C 2.379 179.959 177.584 -0.007 0.000 1.186 336 A CA 1.965 53.996 52.037 -0.011 0.000 0.620 336 A CB -1.399 17.593 19.000 -0.014 0.000 0.822 336 A HN 0.443 nan 8.150 nan 0.000 0.443 337 A N 0.241 123.057 122.820 -0.008 0.000 1.908 337 A HA -0.269 4.048 4.320 -0.004 0.000 0.218 337 A C 1.966 179.546 177.584 -0.006 0.000 1.181 337 A CA 2.305 54.337 52.037 -0.007 0.000 0.627 337 A CB -0.887 18.107 19.000 -0.011 0.000 0.818 337 A HN 0.651 nan 8.150 nan 0.000 0.445 338 N N -0.127 118.568 118.700 -0.008 0.000 2.149 338 N HA -0.173 4.564 4.740 -0.004 0.000 0.188 338 N C 1.664 177.177 175.510 0.006 0.000 1.019 338 N CA 1.826 54.871 53.050 -0.009 0.000 0.857 338 N CB -0.238 38.242 38.487 -0.012 0.000 0.997 338 N HN 0.635 nan 8.380 nan 0.000 0.426 339 E N -0.273 119.931 120.200 0.007 0.000 2.077 339 E HA -0.158 4.189 4.350 -0.004 0.000 0.193 339 E C 1.687 178.301 176.600 0.023 0.000 0.989 339 E CA 0.774 57.182 56.400 0.015 0.000 0.800 339 E CB -0.015 29.690 29.700 0.007 0.000 0.746 339 E HN 0.447 nan 8.360 nan 0.000 0.452 340 I N 1.514 122.094 120.570 0.017 0.000 2.163 340 I HA -0.199 3.969 4.170 -0.004 0.000 0.240 340 I C 2.927 179.064 176.117 0.034 0.000 1.081 340 I CA 1.805 63.117 61.300 0.021 0.000 1.353 340 I CB -1.748 36.259 38.000 0.012 0.000 1.054 340 I HN 0.212 nan 8.210 nan 0.000 0.407 341 T N -0.865 113.706 114.554 0.028 0.000 2.821 341 T HA -0.068 4.279 4.350 -0.004 0.000 0.267 341 T C 1.999 176.751 174.700 0.086 0.000 1.046 341 T CA 1.148 63.272 62.100 0.040 0.000 1.139 341 T CB -0.983 67.887 68.868 0.002 0.000 0.871 341 T HN 0.088 nan 8.240 nan 0.000 0.454 342 V N 2.113 122.076 119.914 0.081 0.000 2.427 342 V HA -0.029 4.088 4.120 -0.004 0.000 0.248 342 V C 3.254 179.455 176.094 0.178 0.000 1.051 342 V CA 1.553 63.944 62.300 0.152 0.000 1.048 342 V CB -1.373 30.516 31.823 0.110 0.000 0.666 342 V HN 0.701 nan 8.190 nan 0.000 0.456 343 A N -0.078 122.804 122.820 0.104 0.000 1.930 343 A HA -0.060 4.257 4.320 -0.004 0.000 0.217 343 A C 2.422 180.050 177.584 0.073 0.000 1.175 343 A CA 1.869 53.951 52.037 0.074 0.000 0.627 343 A CB -0.675 18.352 19.000 0.046 0.000 0.815 343 A HN 0.548 nan 8.150 nan 0.000 0.443 344 A N -0.949 121.924 122.820 0.089 0.000 1.902 344 A HA -0.082 4.235 4.320 -0.004 0.000 0.217 344 A C 2.099 179.759 177.584 0.127 0.000 1.181 344 A CA 1.547 53.636 52.037 0.087 0.000 0.623 344 A CB -0.761 18.289 19.000 0.083 0.000 0.818 344 A HN 0.757 nan 8.150 nan 0.000 0.443 345 F N 0.480 120.455 119.950 0.041 0.000 2.134 345 F HA -0.123 4.401 4.527 -0.005 0.000 0.299 345 F C 1.841 177.689 175.800 0.080 0.000 1.097 345 F CA 1.608 59.649 58.000 0.069 0.000 1.264 345 F CB -0.117 38.938 39.000 0.092 0.000 1.001 345 F HN 0.132 nan 8.300 nan 0.000 0.479 346 L N 0.208 121.347 121.223 -0.141 0.000 2.131 346 L HA -0.139 4.199 4.340 -0.004 0.000 0.210 346 L C 2.386 179.149 176.870 -0.177 0.000 1.092 346 L CA 0.981 55.679 54.840 -0.236 0.000 0.759 346 L CB -0.873 41.161 42.059 -0.043 0.000 0.903 346 L HN 0.270 nan 8.230 nan 0.000 0.435 347 A N -1.164 121.602 122.820 -0.089 0.000 2.337 347 A HA 0.045 4.363 4.320 -0.004 0.000 0.227 347 A C 0.956 178.504 177.584 -0.060 0.000 1.259 347 A CA -0.176 51.827 52.037 -0.057 0.000 0.870 347 A CB -0.213 18.776 19.000 -0.017 0.000 0.927 347 A HN 0.505 nan 8.150 nan 0.000 0.497 348 Q N -1.223 118.513 119.800 -0.107 0.000 2.475 348 Q HA -0.291 4.046 4.340 -0.004 0.000 0.280 348 Q C 0.779 176.783 176.000 0.006 0.000 1.234 348 Q CA 1.170 56.933 55.803 -0.066 0.000 0.873 348 Q CB -1.627 27.071 28.738 -0.067 0.000 1.256 348 Q HN 0.888 nan 8.270 nan 0.000 0.475 349 Q N -0.421 119.398 119.800 0.032 0.000 2.250 349 Q HA 0.162 4.499 4.340 -0.004 0.000 0.200 349 Q C 1.186 177.230 176.000 0.073 0.000 0.941 349 Q CA 1.182 57.011 55.803 0.044 0.000 0.872 349 Q CB 0.394 29.155 28.738 0.040 0.000 0.965 349 Q HN 0.681 nan 8.270 nan 0.000 0.480 350 I N -3.025 117.619 120.570 0.124 0.000 3.174 350 I HA 0.506 4.674 4.170 -0.004 0.000 0.313 350 I C -0.848 175.429 176.117 0.267 0.000 1.155 350 I CA -1.545 59.844 61.300 0.149 0.000 0.977 350 I CB 2.048 40.119 38.000 0.120 0.000 1.248 350 I HN -0.251 nan 8.210 nan 0.000 0.453 351 R N 0.760 121.386 120.500 0.211 0.000 2.543 351 R HA 0.334 4.672 4.340 -0.004 0.000 0.268 351 R C 0.435 176.827 176.300 0.152 0.000 1.067 351 R CA -0.480 55.779 56.100 0.266 0.000 1.142 351 R CB 0.897 31.285 30.300 0.146 0.000 1.110 351 R HN 0.722 nan 8.270 nan 0.000 0.549 352 F N 1.395 121.257 119.950 -0.147 0.000 2.091 352 F HA -0.281 4.245 4.527 -0.001 0.000 0.299 352 F C 2.191 177.797 175.800 -0.323 0.000 1.103 352 F CA 2.333 59.926 58.000 -0.678 0.000 1.228 352 F CB -0.139 38.562 39.000 -0.497 0.000 0.984 352 F HN 0.614 nan 8.300 nan 0.000 0.477 353 T N -2.979 111.504 114.554 -0.119 0.000 3.072 353 T HA -0.111 4.236 4.350 -0.004 0.000 0.266 353 T C 1.358 175.963 174.700 -0.159 0.000 1.127 353 T CA 1.084 63.090 62.100 -0.156 0.000 1.107 353 T CB -0.486 68.373 68.868 -0.016 0.000 0.910 353 T HN 0.264 nan 8.240 nan 0.000 0.513 354 D N 0.960 121.284 120.400 -0.126 0.000 2.317 354 D HA 0.175 4.813 4.640 -0.004 0.000 0.211 354 D C 1.901 178.133 176.300 -0.113 0.000 0.966 354 D CA 0.230 54.184 54.000 -0.078 0.000 0.876 354 D CB -0.108 40.685 40.800 -0.012 0.000 0.927 354 D HN 0.440 nan 8.370 nan 0.000 0.519 355 I N 1.337 121.780 120.570 -0.211 0.000 2.127 355 I HA -0.291 3.877 4.170 -0.004 0.000 0.241 355 I C 2.506 178.525 176.117 -0.163 0.000 1.075 355 I CA 1.317 62.495 61.300 -0.203 0.000 1.334 355 I CB -0.193 37.595 38.000 -0.353 0.000 1.040 355 I HN -0.063 nan 8.210 nan 0.000 0.405 356 A N 0.501 123.201 122.820 -0.200 0.000 1.898 356 A HA -0.111 4.206 4.320 -0.004 0.000 0.216 356 A C 2.528 180.058 177.584 -0.089 0.000 1.181 356 A CA 1.716 53.674 52.037 -0.133 0.000 0.620 356 A CB -0.896 18.024 19.000 -0.132 0.000 0.819 356 A HN 0.438 nan 8.150 nan 0.000 0.442 357 A N -0.492 122.277 122.820 -0.085 0.000 1.865 357 A HA -0.058 4.260 4.320 -0.004 0.000 0.217 357 A C 2.013 179.571 177.584 -0.044 0.000 1.191 357 A CA 1.837 53.841 52.037 -0.055 0.000 0.623 357 A CB -0.600 18.372 19.000 -0.046 0.000 0.826 357 A HN 0.399 nan 8.150 nan 0.000 0.444 358 L N 0.304 121.500 121.223 -0.044 0.000 2.093 358 L HA -0.110 4.227 4.340 -0.004 0.000 0.208 358 L C 2.123 178.975 176.870 -0.031 0.000 1.085 358 L CA 1.473 56.295 54.840 -0.030 0.000 0.755 358 L CB -0.983 41.063 42.059 -0.021 0.000 0.904 358 L HN 0.325 nan 8.230 nan 0.000 0.435 359 N N -0.403 118.272 118.700 -0.042 0.000 2.069 359 N HA -0.200 4.538 4.740 -0.004 0.000 0.191 359 N C 1.823 177.314 175.510 -0.032 0.000 1.031 359 N CA 1.288 54.316 53.050 -0.037 0.000 0.852 359 N CB -0.515 37.943 38.487 -0.047 0.000 1.018 359 N HN 0.198 nan 8.380 nan 0.000 0.423 360 L N 0.681 121.881 121.223 -0.038 0.000 2.017 360 L HA -0.059 4.278 4.340 -0.004 0.000 0.208 360 L C 2.308 179.163 176.870 -0.025 0.000 1.073 360 L CA 1.681 56.501 54.840 -0.033 0.000 0.745 360 L CB -1.249 40.788 42.059 -0.037 0.000 0.894 360 L HN 0.076 nan 8.230 nan 0.000 0.432 361 S N -1.232 114.454 115.700 -0.024 0.000 2.370 361 S HA -0.180 4.288 4.470 -0.004 0.000 0.226 361 S C 1.970 176.561 174.600 -0.015 0.000 1.033 361 S CA 1.620 59.810 58.200 -0.018 0.000 1.011 361 S CB -0.468 62.722 63.200 -0.016 0.000 0.852 361 S HN 0.352 nan 8.310 nan 0.000 0.457 362 V N 2.091 121.996 119.914 -0.016 0.000 2.343 362 V HA -0.152 3.966 4.120 -0.004 0.000 0.247 362 V C 2.360 178.446 176.094 -0.013 0.000 1.051 362 V CA 1.837 64.129 62.300 -0.013 0.000 1.036 362 V CB -0.691 31.124 31.823 -0.013 0.000 0.654 362 V HN 0.491 nan 8.190 nan 0.000 0.451 363 L N -0.356 120.858 121.223 -0.015 0.000 2.141 363 L HA -0.168 4.169 4.340 -0.004 0.000 0.209 363 L C 2.541 179.403 176.870 -0.014 0.000 1.094 363 L CA 1.515 56.346 54.840 -0.014 0.000 0.763 363 L CB -0.625 41.424 42.059 -0.016 0.000 0.908 363 L HN 0.429 nan 8.230 nan 0.000 0.437 364 E N 0.167 120.359 120.200 -0.015 0.000 2.152 364 E HA -0.172 4.175 4.350 -0.004 0.000 0.192 364 E C 2.075 178.669 176.600 -0.011 0.000 0.983 364 E CA 0.824 57.216 56.400 -0.013 0.000 0.818 364 E CB 0.094 29.786 29.700 -0.014 0.000 0.758 364 E HN 0.457 nan 8.360 nan 0.000 0.467 365 K N 0.070 120.463 120.400 -0.011 0.000 2.186 365 K HA 0.032 4.349 4.320 -0.004 0.000 0.202 365 K C 2.073 178.667 176.600 -0.009 0.000 1.052 365 K CA 0.660 56.941 56.287 -0.009 0.000 0.965 365 K CB 0.082 32.577 32.500 -0.009 0.000 0.746 365 K HN 0.085 nan 8.250 nan 0.000 0.457 366 M N 0.855 120.449 119.600 -0.010 0.000 2.153 366 M HA -0.119 4.358 4.480 -0.004 0.000 0.257 366 M C -0.296 175.998 176.300 -0.011 0.000 1.107 366 M CA 1.320 56.614 55.300 -0.011 0.000 1.109 366 M CB -0.156 32.437 32.600 -0.012 0.000 1.240 366 M HN 0.037 nan 8.290 nan 0.000 0.436 367 D N 0.788 121.181 120.400 -0.012 0.000 2.778 367 D HA -0.116 4.521 4.640 -0.004 0.000 0.246 367 D C -0.556 175.737 176.300 -0.013 0.000 1.107 367 D CA 0.617 54.610 54.000 -0.012 0.000 0.732 367 D CB -1.225 39.569 40.800 -0.011 0.000 1.055 367 D HN 0.289 nan 8.370 nan 0.000 0.429 368 M N -0.385 119.206 119.600 -0.014 0.000 2.219 368 M HA 0.322 4.799 4.480 -0.004 0.000 0.280 368 M C 1.274 177.564 176.300 -0.016 0.000 1.189 368 M CA -0.221 55.070 55.300 -0.015 0.000 1.010 368 M CB 0.965 33.555 32.600 -0.017 0.000 1.422 368 M HN -0.126 nan 8.290 nan 0.000 0.504 369 R N 0.556 121.046 120.500 -0.017 0.000 2.573 369 R HA 0.215 4.552 4.340 -0.004 0.000 0.272 369 R C -0.650 175.637 176.300 -0.022 0.000 1.009 369 R CA -0.845 55.244 56.100 -0.018 0.000 1.059 369 R CB 0.748 31.039 30.300 -0.016 0.000 1.112 369 R HN 0.444 nan 8.270 nan 0.000 0.517 370 E N 4.227 124.414 120.200 -0.022 0.000 2.614 370 E HA -0.018 4.329 4.350 -0.004 0.000 0.245 370 E C -1.889 174.693 176.600 -0.030 0.000 1.039 370 E CA -0.914 55.470 56.400 -0.026 0.000 0.948 370 E CB 0.169 29.856 29.700 -0.021 0.000 0.937 370 E HN 0.186 nan 8.360 nan 0.000 0.498 371 P HA -0.046 nan 4.420 nan 0.000 0.269 371 P C -0.373 176.901 177.300 -0.043 0.000 1.217 371 P CA -0.003 63.072 63.100 -0.042 0.000 0.783 371 P CB 0.820 32.487 31.700 -0.055 0.000 0.898 372 Q N -0.394 119.383 119.800 -0.037 0.000 2.086 372 Q HA 0.282 4.619 4.340 -0.004 0.000 0.220 372 Q C -0.646 175.336 176.000 -0.029 0.000 0.792 372 Q CA -0.042 55.741 55.803 -0.033 0.000 1.062 372 Q CB -0.246 28.478 28.738 -0.024 0.000 1.198 372 Q HN 0.716 nan 8.270 nan 0.000 0.466 373 C N -5.348 113.933 119.300 -0.032 0.000 3.176 373 C HA 0.381 4.839 4.460 -0.004 0.000 0.343 373 C C 1.467 176.442 174.990 -0.024 0.000 1.332 373 C CA -0.751 58.256 59.018 -0.020 0.000 1.200 373 C CB 0.190 27.922 27.740 -0.014 0.000 1.440 373 C HN -0.106 nan 8.230 nan 0.000 0.458 374 V N 1.319 121.231 119.914 -0.004 0.000 2.324 374 V HA -0.183 3.935 4.120 -0.004 0.000 0.250 374 V C 2.269 178.349 176.094 -0.023 0.000 1.060 374 V CA 2.732 65.025 62.300 -0.010 0.000 1.042 374 V CB -0.544 31.296 31.823 0.029 0.000 0.650 374 V HN 0.956 nan 8.190 nan 0.000 0.450 375 D N -0.238 120.152 120.400 -0.016 0.000 2.178 375 D HA -0.154 4.483 4.640 -0.004 0.000 0.201 375 D C 1.914 178.199 176.300 -0.024 0.000 0.980 375 D CA 1.305 55.294 54.000 -0.018 0.000 0.842 375 D CB -0.188 40.604 40.800 -0.014 0.000 0.948 375 D HN 0.484 nan 8.370 nan 0.000 0.472 376 D N 0.355 120.738 120.400 -0.028 0.000 2.117 376 D HA -0.118 4.519 4.640 -0.004 0.000 0.198 376 D C 2.395 178.671 176.300 -0.040 0.000 0.982 376 D CA 0.910 54.891 54.000 -0.031 0.000 0.828 376 D CB -0.057 40.724 40.800 -0.032 0.000 0.967 376 D HN 0.231 nan 8.370 nan 0.000 0.464 377 V N -0.507 119.375 119.914 -0.053 0.000 2.427 377 V HA -0.134 3.984 4.120 -0.004 0.000 0.248 377 V C 2.477 178.538 176.094 -0.055 0.000 1.051 377 V CA 0.981 63.242 62.300 -0.066 0.000 1.048 377 V CB -0.962 30.800 31.823 -0.102 0.000 0.666 377 V HN 0.089 nan 8.190 nan 0.000 0.456 378 L N 0.838 122.033 121.223 -0.047 0.000 2.131 378 L HA -0.134 4.203 4.340 -0.004 0.000 0.210 378 L C 2.966 179.818 176.870 -0.029 0.000 1.092 378 L CA 1.961 56.778 54.840 -0.037 0.000 0.759 378 L CB -0.645 41.397 42.059 -0.029 0.000 0.903 378 L HN 0.536 nan 8.230 nan 0.000 0.435 379 S N -0.501 115.183 115.700 -0.028 0.000 2.371 379 S HA -0.116 4.352 4.470 -0.004 0.000 0.224 379 S C 1.942 176.529 174.600 -0.023 0.000 1.029 379 S CA 1.019 59.205 58.200 -0.022 0.000 0.978 379 S CB -0.023 63.165 63.200 -0.021 0.000 0.833 379 S HN 0.183 nan 8.310 nan 0.000 0.466 380 V N 2.514 122.412 119.914 -0.027 0.000 2.343 380 V HA -0.141 3.976 4.120 -0.004 0.000 0.247 380 V C 2.480 178.560 176.094 -0.024 0.000 1.051 380 V CA 2.129 64.413 62.300 -0.026 0.000 1.036 380 V CB -0.753 31.052 31.823 -0.031 0.000 0.654 380 V HN 0.630 nan 8.190 nan 0.000 0.451 381 D N 0.495 120.878 120.400 -0.029 0.000 2.104 381 D HA -0.197 4.440 4.640 -0.004 0.000 0.194 381 D C 2.169 178.458 176.300 -0.019 0.000 0.994 381 D CA 1.810 55.794 54.000 -0.026 0.000 0.830 381 D CB 0.178 40.958 40.800 -0.032 0.000 0.959 381 D HN 0.385 nan 8.370 nan 0.000 0.452 382 A N 1.077 123.886 122.820 -0.018 0.000 1.865 382 A HA -0.275 4.042 4.320 -0.004 0.000 0.217 382 A C 2.115 179.692 177.584 -0.012 0.000 1.191 382 A CA 2.217 54.245 52.037 -0.014 0.000 0.623 382 A CB -1.082 17.910 19.000 -0.013 0.000 0.826 382 A HN 0.382 nan 8.150 nan 0.000 0.444 383 N N 0.351 119.043 118.700 -0.013 0.000 2.069 383 N HA -0.124 4.614 4.740 -0.004 0.000 0.191 383 N C 1.754 177.258 175.510 -0.010 0.000 1.031 383 N CA 2.350 55.393 53.050 -0.011 0.000 0.852 383 N CB -0.526 37.954 38.487 -0.012 0.000 1.018 383 N HN 0.379 nan 8.380 nan 0.000 0.423 384 A N 0.689 123.502 122.820 -0.012 0.000 1.908 384 A HA -0.150 4.167 4.320 -0.004 0.000 0.218 384 A C 2.310 179.889 177.584 -0.008 0.000 1.181 384 A CA 1.520 53.550 52.037 -0.011 0.000 0.627 384 A CB -0.599 18.394 19.000 -0.013 0.000 0.818 384 A HN 0.416 nan 8.150 nan 0.000 0.445 385 R N -0.819 119.676 120.500 -0.008 0.000 2.081 385 R HA -0.102 4.235 4.340 -0.004 0.000 0.235 385 R C 2.120 178.418 176.300 -0.003 0.000 1.131 385 R CA 1.337 57.434 56.100 -0.005 0.000 0.960 385 R CB -0.248 30.049 30.300 -0.005 0.000 0.856 385 R HN 0.448 nan 8.270 nan 0.000 0.436 386 E N 0.317 120.515 120.200 -0.004 0.000 2.106 386 E HA -0.115 4.232 4.350 -0.004 0.000 0.192 386 E C 2.111 178.709 176.600 -0.002 0.000 0.984 386 E CA 0.887 57.286 56.400 -0.003 0.000 0.806 386 E CB -0.078 29.620 29.700 -0.004 0.000 0.750 386 E HN 0.117 nan 8.360 nan 0.000 0.458 387 V N 1.407 121.318 119.914 -0.004 0.000 2.343 387 V HA -0.247 3.871 4.120 -0.004 0.000 0.247 387 V C 2.441 178.533 176.094 -0.003 0.000 1.051 387 V CA 1.775 64.073 62.300 -0.004 0.000 1.036 387 V CB -0.854 30.965 31.823 -0.006 0.000 0.654 387 V HN 0.239 nan 8.190 nan 0.000 0.451 388 A N 0.021 122.839 122.820 -0.003 0.000 1.902 388 A HA -0.223 4.095 4.320 -0.004 0.000 0.217 388 A C 2.380 179.966 177.584 0.004 0.000 1.181 388 A CA 1.771 53.808 52.037 -0.000 0.000 0.623 388 A CB -0.487 18.512 19.000 -0.000 0.000 0.818 388 A HN 0.511 nan 8.150 nan 0.000 0.443 389 R N -0.234 120.269 120.500 0.004 0.000 2.096 389 R HA -0.112 4.225 4.340 -0.004 0.000 0.235 389 R C 2.149 178.453 176.300 0.006 0.000 1.127 389 R CA 1.619 57.723 56.100 0.007 0.000 0.968 389 R CB -0.300 30.004 30.300 0.005 0.000 0.861 389 R HN 0.521 nan 8.270 nan 0.000 0.440 390 K N 0.414 120.816 120.400 0.003 0.000 2.097 390 K HA -0.109 4.208 4.320 -0.004 0.000 0.205 390 K C 2.004 178.607 176.600 0.004 0.000 1.050 390 K CA 0.991 57.280 56.287 0.003 0.000 0.938 390 K CB 0.062 32.562 32.500 0.001 0.000 0.718 390 K HN 0.152 nan 8.250 nan 0.000 0.442 391 E N 0.720 120.922 120.200 0.003 0.000 2.051 391 E HA -0.160 4.187 4.350 -0.004 0.000 0.192 391 E C 2.234 178.838 176.600 0.008 0.000 0.991 391 E CA 1.076 57.478 56.400 0.003 0.000 0.799 391 E CB -0.397 29.302 29.700 -0.000 0.000 0.748 391 E HN 0.060 nan 8.360 nan 0.000 0.449 392 V N 1.635 121.556 119.914 0.011 0.000 2.287 392 V HA -0.279 3.838 4.120 -0.004 0.000 0.248 392 V C 2.497 178.602 176.094 0.017 0.000 1.053 392 V CA 1.856 64.167 62.300 0.019 0.000 1.027 392 V CB -0.499 31.338 31.823 0.023 0.000 0.646 392 V HN 0.248 nan 8.190 nan 0.000 0.447 393 M N 0.031 119.639 119.600 0.013 0.000 2.132 393 M HA -0.163 4.314 4.480 -0.004 0.000 0.263 393 M C 2.390 178.696 176.300 0.010 0.000 1.065 393 M CA 1.998 57.304 55.300 0.011 0.000 1.122 393 M CB -0.518 32.087 32.600 0.008 0.000 1.365 393 M HN 0.406 nan 8.290 nan 0.000 0.411 394 R N 0.284 120.789 120.500 0.008 0.000 2.189 394 R HA -0.058 4.279 4.340 -0.004 0.000 0.218 394 R C 1.975 178.280 176.300 0.009 0.000 1.074 394 R CA 0.851 56.955 56.100 0.007 0.000 0.991 394 R CB -0.488 29.815 30.300 0.004 0.000 0.883 394 R HN 0.312 nan 8.270 nan 0.000 0.457 395 L N 0.855 122.085 121.223 0.011 0.000 2.162 395 L HA 0.173 4.510 4.340 -0.004 0.000 0.205 395 L C 2.062 178.943 176.870 0.018 0.000 1.086 395 L CA 1.812 56.660 54.840 0.014 0.000 0.778 395 L CB -0.774 41.295 42.059 0.016 0.000 0.928 395 L HN 0.365 nan 8.230 nan 0.000 0.446 396 A N -0.632 122.200 122.820 0.019 0.000 2.167 396 A HA 0.049 4.367 4.320 -0.004 0.000 0.214 396 A C 1.352 178.945 177.584 0.015 0.000 1.151 396 A CA 0.721 52.769 52.037 0.020 0.000 0.735 396 A CB -0.302 18.710 19.000 0.021 0.000 0.802 396 A HN 0.585 nan 8.150 nan 0.000 0.467 397 S N 0.000 115.707 115.700 0.012 0.000 2.498 397 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 397 S CA 0.000 58.206 58.200 0.009 0.000 1.107 397 S CB 0.000 63.205 63.200 0.007 0.000 0.593 397 S HN 0.000 nan 8.310 nan 0.000 0.517