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 1t1s_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 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.840 174.900 -0.100 0.000 0.946 0 G CA 0.000 45.009 45.100 -0.151 0.000 0.502 1 K N 0.854 121.174 120.400 -0.133 0.000 2.174 1 K HA 0.509 4.827 4.320 -0.003 0.000 0.275 1 K C -0.303 176.351 176.600 0.090 0.000 1.015 1 K CA -0.512 55.772 56.287 -0.005 0.000 0.933 1 K CB 1.387 33.911 32.500 0.040 0.000 1.025 1 K HN 0.370 nan 8.250 nan 0.000 0.463 2 Q N 2.091 121.944 119.800 0.087 0.000 2.256 2 Q HA 0.551 4.889 4.340 -0.003 0.000 0.257 2 Q C -1.014 175.048 176.000 0.103 0.000 0.936 2 Q CA -0.468 55.394 55.803 0.098 0.000 0.903 2 Q CB 1.251 30.031 28.738 0.071 0.000 1.263 2 Q HN 0.448 nan 8.270 nan 0.000 0.440 3 L N -1.403 119.880 121.223 0.099 0.000 2.415 3 L HA 0.895 5.233 4.340 -0.003 0.000 0.256 3 L C -0.399 176.495 176.870 0.042 0.000 1.010 3 L CA -1.163 53.717 54.840 0.067 0.000 0.826 3 L CB 2.109 44.206 42.059 0.064 0.000 1.405 3 L HN 0.472 nan 8.230 nan 0.000 0.410 4 T N -0.059 114.507 114.554 0.019 0.000 2.807 4 T HA 0.708 5.056 4.350 -0.003 0.000 0.279 4 T C -0.642 174.047 174.700 -0.017 0.000 0.993 4 T CA -0.390 61.716 62.100 0.009 0.000 0.970 4 T CB 0.873 69.743 68.868 0.003 0.000 0.950 4 T HN 0.560 nan 8.240 nan 0.000 0.441 5 I N 5.090 125.642 120.570 -0.029 0.000 2.337 5 I HA 0.260 4.428 4.170 -0.003 0.000 0.285 5 I C -0.604 175.492 176.117 -0.035 0.000 1.041 5 I CA -1.008 60.263 61.300 -0.049 0.000 1.199 5 I CB 1.153 39.104 38.000 -0.083 0.000 1.370 5 I HN 0.409 nan 8.210 nan 0.000 0.470 6 L N 6.051 127.255 121.223 -0.032 0.000 2.369 6 L HA 0.328 4.666 4.340 -0.003 0.000 0.279 6 L C 1.034 177.891 176.870 -0.022 0.000 1.108 6 L CA 0.072 54.898 54.840 -0.023 0.000 0.852 6 L CB -0.083 41.964 42.059 -0.021 0.000 1.169 6 L HN 0.850 nan 8.230 nan 0.000 0.452 7 G N 2.357 111.147 108.800 -0.016 0.000 2.401 7 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.283 7 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.283 7 G C 0.848 175.734 174.900 -0.023 0.000 1.117 7 G CA 0.418 45.509 45.100 -0.014 0.000 1.051 7 G HN 0.811 nan 8.290 nan 0.000 0.510 8 S N -1.166 114.519 115.700 -0.026 0.000 2.489 8 S HA -0.034 4.434 4.470 -0.003 0.000 0.228 8 S C 2.220 176.802 174.600 -0.029 0.000 0.995 8 S CA 1.762 59.938 58.200 -0.041 0.000 0.934 8 S CB -0.154 63.019 63.200 -0.044 0.000 0.771 8 S HN 1.495 nan 8.310 nan 0.000 0.522 9 T N -1.433 113.115 114.554 -0.010 0.000 3.100 9 T HA 0.383 4.731 4.350 -0.003 0.000 0.253 9 T C 1.051 175.750 174.700 -0.001 0.000 1.118 9 T CA 0.180 62.280 62.100 0.000 0.000 1.058 9 T CB -0.295 68.579 68.868 0.009 0.000 0.953 9 T HN 0.424 nan 8.240 nan 0.000 0.515 10 G N 0.569 109.364 108.800 -0.007 0.000 2.563 10 G HA2 0.363 4.321 3.960 -0.003 0.000 0.283 10 G HA3 0.363 4.321 3.960 -0.003 0.000 0.283 10 G C 1.011 175.905 174.900 -0.010 0.000 1.309 10 G CA -0.019 45.078 45.100 -0.005 0.000 1.022 10 G HN 0.158 nan 8.290 nan 0.000 0.501 11 S N -1.172 114.524 115.700 -0.007 0.000 2.370 11 S HA -0.155 4.313 4.470 -0.003 0.000 0.226 11 S C 2.339 176.924 174.600 -0.025 0.000 1.033 11 S CA 1.141 59.335 58.200 -0.011 0.000 1.011 11 S CB -0.326 62.870 63.200 -0.005 0.000 0.852 11 S HN 0.369 nan 8.310 nan 0.000 0.457 12 I N 1.633 122.185 120.570 -0.030 0.000 2.252 12 I HA -0.053 4.115 4.170 -0.003 0.000 0.245 12 I C 2.748 178.829 176.117 -0.059 0.000 1.102 12 I CA 1.463 62.737 61.300 -0.044 0.000 1.385 12 I CB -2.101 35.875 38.000 -0.040 0.000 1.064 12 I HN 0.454 nan 8.210 nan 0.000 0.414 13 G N 0.109 108.876 108.800 -0.054 0.000 2.418 13 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.217 13 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.217 13 G C 1.842 176.689 174.900 -0.088 0.000 1.158 13 G CA 1.008 46.063 45.100 -0.075 0.000 0.771 13 G HN 0.397 nan 8.290 nan 0.000 0.545 14 C N 0.632 119.900 119.300 -0.054 0.000 2.425 14 C HA 0.012 4.470 4.460 -0.003 0.000 0.277 14 C C 3.406 178.370 174.990 -0.043 0.000 1.280 14 C CA 1.248 60.243 59.018 -0.037 0.000 1.744 14 C CB -0.823 26.913 27.740 -0.007 0.000 1.989 14 C HN 0.408 nan 8.230 nan 0.000 0.491 15 S N 0.425 116.098 115.700 -0.046 0.000 2.368 15 S HA -0.152 4.316 4.470 -0.003 0.000 0.224 15 S C 1.907 176.464 174.600 -0.072 0.000 1.029 15 S CA 1.919 60.093 58.200 -0.043 0.000 0.988 15 S CB -0.525 62.646 63.200 -0.049 0.000 0.838 15 S HN 0.711 nan 8.310 nan 0.000 0.462 16 T N 2.901 117.388 114.554 -0.111 0.000 2.684 16 T HA 0.004 4.352 4.350 -0.003 0.000 0.267 16 T C 1.730 176.297 174.700 -0.221 0.000 1.036 16 T CA 0.994 62.994 62.100 -0.168 0.000 1.148 16 T CB -0.428 68.336 68.868 -0.173 0.000 0.863 16 T HN 0.245 nan 8.240 nan 0.000 0.436 17 L N 0.695 121.766 121.223 -0.253 0.000 2.141 17 L HA -0.100 4.238 4.340 -0.003 0.000 0.209 17 L C 2.491 179.284 176.870 -0.130 0.000 1.094 17 L CA 1.235 55.820 54.840 -0.425 0.000 0.763 17 L CB -0.454 41.272 42.059 -0.555 0.000 0.908 17 L HN 0.267 nan 8.230 nan 0.000 0.437 18 D N -0.427 119.958 120.400 -0.025 0.000 2.144 18 D HA -0.158 4.480 4.640 -0.003 0.000 0.199 18 D C 2.109 178.472 176.300 0.106 0.000 0.984 18 D CA 0.910 54.944 54.000 0.057 0.000 0.834 18 D CB 0.233 41.074 40.800 0.068 0.000 0.955 18 D HN 0.011 nan 8.370 nan 0.000 0.465 19 V N 0.308 120.250 119.914 0.046 0.000 2.427 19 V HA -0.185 3.933 4.120 -0.003 0.000 0.248 19 V C 2.605 178.707 176.094 0.013 0.000 1.051 19 V CA 1.585 63.907 62.300 0.037 0.000 1.048 19 V CB -0.366 31.371 31.823 -0.142 0.000 0.666 19 V HN 0.366 nan 8.190 nan 0.000 0.456 20 V N -0.092 119.785 119.914 -0.061 0.000 2.548 20 V HA -0.167 3.951 4.120 -0.003 0.000 0.249 20 V C 2.405 178.652 176.094 0.254 0.000 1.055 20 V CA 2.161 64.513 62.300 0.086 0.000 1.065 20 V CB -0.710 31.131 31.823 0.030 0.000 0.681 20 V HN 0.477 nan 8.190 nan 0.000 0.462 21 R N -1.285 119.366 120.500 0.252 0.000 2.152 21 R HA -0.139 4.199 4.340 -0.003 0.000 0.232 21 R C 2.287 178.619 176.300 0.054 0.000 1.117 21 R CA 1.637 57.851 56.100 0.191 0.000 0.981 21 R CB -0.336 30.042 30.300 0.129 0.000 0.870 21 R HN 0.694 nan 8.270 nan 0.000 0.451 22 H N -0.545 118.589 119.070 0.107 0.000 2.535 22 H HA 0.119 4.673 4.556 -0.003 0.000 0.273 22 H C 0.014 175.391 175.328 0.081 0.000 0.983 22 H CA 0.740 56.830 56.048 0.070 0.000 1.238 22 H CB 0.441 30.224 29.762 0.034 0.000 1.412 22 H HN 0.227 nan 8.280 nan 0.000 0.562 23 N N 0.789 119.640 118.700 0.251 0.000 2.664 23 N HA 0.066 4.804 4.740 -0.003 0.000 0.287 23 N C -2.188 173.536 175.510 0.358 0.000 1.869 23 N CA -0.860 52.339 53.050 0.247 0.000 0.832 23 N CB 1.591 40.175 38.487 0.161 0.000 1.293 23 N HN 0.188 nan 8.380 nan 0.000 0.498 24 P HA -0.161 nan 4.420 nan 0.000 0.218 24 P C 0.905 178.327 177.300 0.203 0.000 1.146 24 P CA 1.390 64.630 63.100 0.232 0.000 0.813 24 P CB 0.552 32.341 31.700 0.149 0.000 0.778 25 E N -0.480 119.849 120.200 0.215 0.000 2.107 25 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 25 E C 2.005 178.602 176.600 -0.006 0.000 0.982 25 E CA 1.137 57.594 56.400 0.095 0.000 0.809 25 E CB -0.827 28.903 29.700 0.050 0.000 0.756 25 E HN 0.535 nan 8.360 nan 0.000 0.459 26 H N -0.732 118.273 119.070 -0.107 0.000 2.436 26 H HA 0.122 4.676 4.556 -0.003 0.000 0.294 26 H C 0.150 175.055 175.328 -0.706 0.000 1.048 26 H CA 0.535 56.313 56.048 -0.450 0.000 1.353 26 H CB -0.039 29.334 29.762 -0.649 0.000 1.414 26 H HN -0.009 nan 8.280 nan 0.000 0.536 27 F N -0.208 119.852 119.950 0.183 0.000 2.520 27 F HA 0.495 5.020 4.527 -0.003 0.000 0.322 27 F C 0.211 176.073 175.800 0.103 0.000 1.103 27 F CA -1.062 57.007 58.000 0.115 0.000 0.926 27 F CB 1.906 40.959 39.000 0.089 0.000 1.154 27 F HN -0.236 nan 8.300 nan 0.000 0.453 28 R N 1.889 122.535 120.500 0.243 0.000 2.513 28 R HA 0.670 5.008 4.340 -0.003 0.000 0.301 28 R C -1.771 174.623 176.300 0.156 0.000 0.968 28 R CA -0.682 55.523 56.100 0.175 0.000 0.872 28 R CB 1.842 32.209 30.300 0.110 0.000 1.177 28 R HN 0.583 nan 8.270 nan 0.000 0.444 29 V N 5.763 125.767 119.914 0.149 0.000 2.427 29 V HA 0.062 4.180 4.120 -0.003 0.000 0.268 29 V C 1.080 177.236 176.094 0.103 0.000 1.046 29 V CA -0.088 62.270 62.300 0.097 0.000 0.970 29 V CB 1.282 33.146 31.823 0.069 0.000 1.001 29 V HN 0.708 nan 8.190 nan 0.000 0.476 30 V N 4.013 123.985 119.914 0.096 0.000 2.500 30 V HA 0.340 4.458 4.120 -0.003 0.000 0.243 30 V C 0.896 177.085 176.094 0.158 0.000 1.039 30 V CA 1.452 63.823 62.300 0.118 0.000 1.053 30 V CB 0.299 32.194 31.823 0.121 0.000 0.695 30 V HN 0.916 nan 8.190 nan 0.000 0.463 31 A N -0.247 122.649 122.820 0.126 0.000 2.547 31 A HA 0.771 5.089 4.320 -0.003 0.000 0.297 31 A C -1.436 176.188 177.584 0.067 0.000 1.056 31 A CA -0.399 51.721 52.037 0.139 0.000 0.688 31 A CB 1.456 20.542 19.000 0.144 0.000 1.282 31 A HN 0.175 nan 8.150 nan 0.000 0.400 32 L N 1.651 122.915 121.223 0.068 0.000 2.365 32 L HA 0.767 5.105 4.340 -0.003 0.000 0.273 32 L C -0.949 175.940 176.870 0.032 0.000 1.000 32 L CA -1.069 53.789 54.840 0.030 0.000 0.819 32 L CB 2.089 44.167 42.059 0.032 0.000 1.284 32 L HN 0.465 nan 8.230 nan 0.000 0.418 33 V N 1.604 121.525 119.914 0.011 0.000 2.709 33 V HA 0.930 5.048 4.120 -0.003 0.000 0.308 33 V C -0.178 175.919 176.094 0.004 0.000 1.062 33 V CA -0.327 61.978 62.300 0.008 0.000 0.901 33 V CB 1.679 33.500 31.823 -0.004 0.000 1.003 33 V HN 0.969 nan 8.190 nan 0.000 0.425 34 A N 2.773 125.598 122.820 0.009 0.000 2.534 34 A HA 0.958 5.276 4.320 -0.003 0.000 0.300 34 A C 0.571 178.160 177.584 0.008 0.000 1.223 34 A CA 0.137 52.178 52.037 0.007 0.000 0.666 34 A CB 0.949 19.955 19.000 0.011 0.000 1.316 34 A HN 0.974 nan 8.150 nan 0.000 0.468 35 G N -0.592 108.213 108.800 0.009 0.000 2.549 35 G HA2 0.341 4.299 3.960 -0.003 0.000 0.219 35 G HA3 0.341 4.299 3.960 -0.003 0.000 0.219 35 G C 0.515 175.421 174.900 0.011 0.000 1.677 35 G CA 0.675 45.780 45.100 0.009 0.000 0.929 35 G HN 0.611 nan 8.290 nan 0.000 0.549 36 K N 0.070 120.477 120.400 0.011 0.000 2.483 36 K HA 0.168 4.486 4.320 -0.003 0.000 0.206 36 K C 0.137 176.744 176.600 0.013 0.000 1.086 36 K CA -0.371 55.923 56.287 0.012 0.000 1.052 36 K CB 0.732 33.238 32.500 0.010 0.000 0.904 36 K HN 0.120 nan 8.250 nan 0.000 0.557 37 N N 2.383 121.091 118.700 0.013 0.000 2.819 37 N HA 0.010 4.748 4.740 -0.003 0.000 0.284 37 N C 0.836 176.356 175.510 0.017 0.000 1.196 37 N CA 0.067 53.126 53.050 0.015 0.000 1.114 37 N CB 0.261 38.757 38.487 0.014 0.000 1.437 37 N HN -0.123 nan 8.380 nan 0.000 0.518 38 V N 1.473 121.397 119.914 0.017 0.000 2.332 38 V HA -0.294 3.824 4.120 -0.003 0.000 0.248 38 V C 2.492 178.598 176.094 0.020 0.000 1.055 38 V CA 2.449 64.760 62.300 0.018 0.000 1.038 38 V CB -1.128 30.704 31.823 0.016 0.000 0.651 38 V HN 0.741 nan 8.190 nan 0.000 0.450 39 T N -0.513 114.052 114.554 0.018 0.000 2.684 39 T HA -0.324 4.024 4.350 -0.003 0.000 0.267 39 T C 1.945 176.659 174.700 0.023 0.000 1.036 39 T CA 1.836 63.947 62.100 0.018 0.000 1.148 39 T CB -0.393 68.484 68.868 0.015 0.000 0.863 39 T HN 0.346 nan 8.240 nan 0.000 0.436 40 R N 0.294 120.809 120.500 0.025 0.000 2.092 40 R HA 0.169 4.507 4.340 -0.003 0.000 0.231 40 R C 2.407 178.732 176.300 0.042 0.000 1.119 40 R CA 1.308 57.428 56.100 0.032 0.000 0.970 40 R CB -0.671 29.646 30.300 0.028 0.000 0.864 40 R HN 0.440 nan 8.270 nan 0.000 0.440 41 M N -0.507 119.115 119.600 0.037 0.000 2.229 41 M HA -0.051 4.427 4.480 -0.003 0.000 0.264 41 M C 1.522 177.852 176.300 0.049 0.000 1.063 41 M CA 1.441 56.767 55.300 0.043 0.000 1.114 41 M CB -0.032 32.589 32.600 0.035 0.000 1.387 41 M HN 0.035 nan 8.290 nan 0.000 0.420 42 V N 0.382 120.319 119.914 0.038 0.000 2.295 42 V HA -0.228 3.890 4.120 -0.003 0.000 0.246 42 V C 2.458 178.575 176.094 0.039 0.000 1.049 42 V CA 1.839 64.159 62.300 0.033 0.000 1.024 42 V CB -0.856 30.980 31.823 0.022 0.000 0.648 42 V HN 0.407 nan 8.190 nan 0.000 0.447 43 E N 0.195 120.419 120.200 0.041 0.000 2.058 43 E HA -0.255 4.093 4.350 -0.003 0.000 0.194 43 E C 2.290 178.935 176.600 0.076 0.000 0.997 43 E CA 1.542 57.967 56.400 0.041 0.000 0.801 43 E CB -0.417 29.307 29.700 0.040 0.000 0.746 43 E HN 0.709 nan 8.360 nan 0.000 0.450 44 Q N -0.201 119.677 119.800 0.129 0.000 2.084 44 Q HA -0.135 4.203 4.340 -0.003 0.000 0.202 44 Q C 2.513 178.663 176.000 0.249 0.000 0.978 44 Q CA 1.512 57.472 55.803 0.262 0.000 0.844 44 Q CB -0.300 28.555 28.738 0.194 0.000 0.898 44 Q HN 0.291 nan 8.270 nan 0.000 0.426 45 C N 0.244 119.624 119.300 0.134 0.000 2.429 45 C HA -0.091 4.367 4.460 -0.003 0.000 0.277 45 C C 2.408 177.434 174.990 0.061 0.000 1.262 45 C CA 0.267 59.346 59.018 0.101 0.000 1.733 45 C CB -0.774 27.004 27.740 0.063 0.000 2.010 45 C HN 0.430 nan 8.230 nan 0.000 0.483 46 L N 0.674 121.914 121.223 0.028 0.000 2.201 46 L HA -0.034 4.304 4.340 -0.003 0.000 0.212 46 L C 2.389 179.215 176.870 -0.073 0.000 1.105 46 L CA 1.602 56.433 54.840 -0.016 0.000 0.775 46 L CB -1.097 40.951 42.059 -0.018 0.000 0.913 46 L HN 0.452 nan 8.230 nan 0.000 0.440 47 E N -1.589 118.541 120.200 -0.116 0.000 2.190 47 E HA -0.074 4.274 4.350 -0.003 0.000 0.191 47 E C 1.425 177.650 176.600 -0.625 0.000 0.978 47 E CA 0.538 56.706 56.400 -0.386 0.000 0.839 47 E CB 0.180 29.575 29.700 -0.508 0.000 0.787 47 E HN 0.443 nan 8.360 nan 0.000 0.473 48 F N 0.002 119.957 119.950 0.008 0.000 2.682 48 F HA 0.251 4.776 4.527 -0.003 0.000 0.308 48 F C 0.458 176.269 175.800 0.017 0.000 1.093 48 F CA -0.168 57.842 58.000 0.017 0.000 1.244 48 F CB 0.831 39.843 39.000 0.021 0.000 1.052 48 F HN -0.247 nan 8.300 nan 0.000 0.573 49 S N 1.255 117.022 115.700 0.111 0.000 3.550 49 S HA -0.140 4.328 4.470 -0.003 0.000 0.372 49 S C -2.248 172.397 174.600 0.075 0.000 0.966 49 S CA -0.101 58.139 58.200 0.066 0.000 1.229 49 S CB -1.933 61.286 63.200 0.032 0.000 0.917 49 S HN 0.223 nan 8.310 nan 0.000 0.496 50 P HA 0.201 nan 4.420 nan 0.000 0.272 50 P C 0.937 178.239 177.300 0.004 0.000 1.230 50 P CA -0.550 62.596 63.100 0.076 0.000 0.788 50 P CB 0.746 32.506 31.700 0.100 0.000 0.949 51 R N 0.586 121.067 120.500 -0.032 0.000 2.093 51 R HA 0.020 4.358 4.340 -0.003 0.000 0.224 51 R C 0.103 176.132 176.300 -0.452 0.000 1.101 51 R CA 1.304 57.248 56.100 -0.259 0.000 0.979 51 R CB -0.389 29.736 30.300 -0.291 0.000 0.877 51 R HN 0.557 nan 8.270 nan 0.000 0.441 52 Y N -1.678 118.636 120.300 0.024 0.000 2.576 52 Y HA 0.645 5.193 4.550 -0.003 0.000 0.346 52 Y C -0.433 175.480 175.900 0.020 0.000 1.018 52 Y CA -1.171 56.940 58.100 0.019 0.000 1.050 52 Y CB 2.067 40.535 38.460 0.013 0.000 1.280 52 Y HN -0.017 nan 8.280 nan 0.000 0.474 53 A N 1.245 124.180 122.820 0.192 0.000 2.429 53 A HA 0.768 5.086 4.320 -0.003 0.000 0.289 53 A C -1.997 175.643 177.584 0.094 0.000 1.043 53 A CA -0.618 51.486 52.037 0.111 0.000 0.722 53 A CB 0.900 19.947 19.000 0.077 0.000 1.243 53 A HN 0.467 nan 8.150 nan 0.000 0.415 54 V N 3.922 123.874 119.914 0.064 0.000 2.540 54 V HA 0.599 4.717 4.120 -0.003 0.000 0.302 54 V C -0.374 175.736 176.094 0.026 0.000 1.035 54 V CA -0.613 61.711 62.300 0.040 0.000 0.873 54 V CB 1.684 33.518 31.823 0.018 0.000 0.992 54 V HN 0.918 nan 8.190 nan 0.000 0.428 55 M N 2.387 122.001 119.600 0.023 0.000 2.598 55 M HA 0.507 4.985 4.480 -0.003 0.000 0.317 55 M C -0.332 175.975 176.300 0.012 0.000 1.201 55 M CA -0.654 54.657 55.300 0.017 0.000 0.971 55 M CB 1.498 34.109 32.600 0.019 0.000 1.657 55 M HN 0.471 nan 8.290 nan 0.000 0.470 56 D N 2.209 122.614 120.400 0.009 0.000 2.767 56 D HA 0.375 5.013 4.640 -0.003 0.000 0.241 56 D C -0.878 175.426 176.300 0.007 0.000 1.187 56 D CA 0.443 54.446 54.000 0.006 0.000 0.999 56 D CB 0.015 40.818 40.800 0.004 0.000 1.042 56 D HN 0.583 nan 8.370 nan 0.000 0.510 57 D N -0.417 119.988 120.400 0.008 0.000 2.886 57 D HA -0.088 4.550 4.640 -0.003 0.000 0.248 57 D C 0.691 176.997 176.300 0.009 0.000 1.023 57 D CA -0.322 53.682 54.000 0.008 0.000 0.786 57 D CB 0.746 41.550 40.800 0.008 0.000 2.699 57 D HN -0.277 nan 8.370 nan 0.000 0.465 58 E N 1.693 121.898 120.200 0.008 0.000 2.072 58 E HA -0.074 4.274 4.350 -0.003 0.000 0.191 58 E C 1.894 178.500 176.600 0.010 0.000 0.985 58 E CA 1.495 57.900 56.400 0.009 0.000 0.801 58 E CB -0.328 29.377 29.700 0.008 0.000 0.750 58 E HN 0.528 nan 8.360 nan 0.000 0.452 59 A N 0.856 123.682 122.820 0.009 0.000 1.933 59 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 59 A C 2.479 180.069 177.584 0.010 0.000 1.175 59 A CA 1.769 53.811 52.037 0.009 0.000 0.628 59 A CB -0.367 18.637 19.000 0.008 0.000 0.814 59 A HN 0.163 nan 8.150 nan 0.000 0.444 60 S N -0.299 115.408 115.700 0.011 0.000 2.371 60 S HA 0.079 4.547 4.470 -0.003 0.000 0.224 60 S C 2.318 176.928 174.600 0.016 0.000 1.029 60 S CA 0.927 59.135 58.200 0.013 0.000 0.978 60 S CB -0.384 62.823 63.200 0.013 0.000 0.833 60 S HN 0.776 nan 8.310 nan 0.000 0.466 61 A N 1.987 124.817 122.820 0.017 0.000 1.877 61 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 61 A C 2.028 179.624 177.584 0.019 0.000 1.186 61 A CA 1.818 53.867 52.037 0.020 0.000 0.620 61 A CB -0.511 18.502 19.000 0.021 0.000 0.822 61 A HN 0.465 nan 8.150 nan 0.000 0.443 62 K N -0.746 119.664 120.400 0.016 0.000 2.057 62 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 62 K C 1.904 178.512 176.600 0.013 0.000 1.050 62 K CA 1.490 57.785 56.287 0.014 0.000 0.935 62 K CB -0.275 32.232 32.500 0.011 0.000 0.715 62 K HN 0.328 nan 8.250 nan 0.000 0.439 63 L N 1.483 122.714 121.223 0.012 0.000 2.141 63 L HA -0.100 4.238 4.340 -0.003 0.000 0.209 63 L C 2.013 178.891 176.870 0.013 0.000 1.094 63 L CA 1.267 56.114 54.840 0.012 0.000 0.763 63 L CB -0.468 41.598 42.059 0.011 0.000 0.908 63 L HN 0.294 nan 8.230 nan 0.000 0.437 64 L N -0.580 120.653 121.223 0.016 0.000 2.131 64 L HA -0.104 4.234 4.340 -0.003 0.000 0.206 64 L C 2.449 179.329 176.870 0.018 0.000 1.087 64 L CA 1.668 56.519 54.840 0.019 0.000 0.767 64 L CB -0.752 41.321 42.059 0.023 0.000 0.917 64 L HN 0.271 nan 8.230 nan 0.000 0.441 65 K N -1.340 119.070 120.400 0.018 0.000 2.209 65 K HA -0.130 4.188 4.320 -0.003 0.000 0.204 65 K C 1.753 178.360 176.600 0.011 0.000 1.048 65 K CA 1.646 57.943 56.287 0.016 0.000 0.940 65 K CB -0.017 32.493 32.500 0.017 0.000 0.729 65 K HN 0.388 nan 8.250 nan 0.000 0.451 66 T N 0.747 115.307 114.554 0.011 0.000 2.896 66 T HA -0.027 4.321 4.350 -0.003 0.000 0.263 66 T C 1.675 176.380 174.700 0.007 0.000 1.050 66 T CA 1.076 63.181 62.100 0.008 0.000 1.140 66 T CB 0.001 68.874 68.868 0.008 0.000 0.877 66 T HN 0.206 nan 8.240 nan 0.000 0.457 67 M N 0.365 119.970 119.600 0.009 0.000 2.288 67 M HA 0.132 4.610 4.480 -0.003 0.000 0.266 67 M C 2.018 178.322 176.300 0.007 0.000 1.072 67 M CA 1.088 56.392 55.300 0.008 0.000 1.132 67 M CB -0.350 32.256 32.600 0.010 0.000 1.386 67 M HN 0.171 nan 8.290 nan 0.000 0.432 68 L N -0.215 121.013 121.223 0.009 0.000 2.056 68 L HA -0.219 4.119 4.340 -0.003 0.000 0.207 68 L C 2.478 179.349 176.870 0.003 0.000 1.078 68 L CA 1.425 56.270 54.840 0.007 0.000 0.749 68 L CB -0.590 41.475 42.059 0.010 0.000 0.901 68 L HN 0.383 nan 8.230 nan 0.000 0.433 69 Q N -0.594 119.207 119.800 0.003 0.000 2.172 69 Q HA -0.253 4.085 4.340 -0.003 0.000 0.200 69 Q C 2.151 178.151 176.000 -0.001 0.000 0.964 69 Q CA 1.210 57.013 55.803 0.000 0.000 0.855 69 Q CB -0.069 28.670 28.738 0.001 0.000 0.918 69 Q HN 0.502 nan 8.270 nan 0.000 0.444 70 Q N 0.314 120.115 119.800 0.001 0.000 2.224 70 Q HA -0.171 4.167 4.340 -0.003 0.000 0.203 70 Q C 1.429 177.428 176.000 -0.001 0.000 0.970 70 Q CA 0.932 56.735 55.803 0.000 0.000 0.865 70 Q CB 0.334 29.073 28.738 0.001 0.000 0.922 70 Q HN 0.246 nan 8.270 nan 0.000 0.445 71 Q N -1.147 118.652 119.800 -0.002 0.000 2.360 71 Q HA 0.132 4.470 4.340 -0.003 0.000 0.202 71 Q C 0.905 176.902 176.000 -0.006 0.000 0.915 71 Q CA 0.794 56.595 55.803 -0.004 0.000 0.943 71 Q CB 1.184 29.921 28.738 -0.003 0.000 1.064 71 Q HN 0.599 nan 8.270 nan 0.000 0.511 72 G N 1.103 109.899 108.800 -0.005 0.000 2.179 72 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.260 72 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.260 72 G C 0.315 175.210 174.900 -0.009 0.000 0.977 72 G CA 0.589 45.684 45.100 -0.007 0.000 0.641 72 G HN 0.356 nan 8.290 nan 0.000 0.533 73 S N -0.165 115.531 115.700 -0.007 0.000 2.565 73 S HA 0.580 5.048 4.470 -0.003 0.000 0.276 73 S C 1.344 175.937 174.600 -0.012 0.000 1.326 73 S CA -0.338 57.857 58.200 -0.009 0.000 1.045 73 S CB 0.592 63.790 63.200 -0.003 0.000 0.918 73 S HN 0.297 nan 8.310 nan 0.000 0.505 74 R N 2.878 123.366 120.500 -0.019 0.000 2.466 74 R HA 0.124 4.462 4.340 -0.003 0.000 0.279 74 R C 0.024 176.298 176.300 -0.043 0.000 0.976 74 R CA -0.081 56.002 56.100 -0.028 0.000 1.081 74 R CB -0.496 29.785 30.300 -0.033 0.000 1.215 74 R HN 0.532 nan 8.270 nan 0.000 0.546 75 T N 2.304 116.838 114.554 -0.034 0.000 2.902 75 T HA -0.044 4.304 4.350 -0.003 0.000 0.301 75 T C 0.364 175.041 174.700 -0.039 0.000 1.012 75 T CA 0.403 62.476 62.100 -0.045 0.000 1.151 75 T CB 0.931 69.796 68.868 -0.006 0.000 0.946 75 T HN 0.178 nan 8.240 nan 0.000 0.542 76 E N 3.313 123.463 120.200 -0.083 0.000 2.257 76 E HA 0.256 4.604 4.350 -0.003 0.000 0.278 76 E C -0.680 175.966 176.600 0.077 0.000 1.049 76 E CA -0.547 55.843 56.400 -0.017 0.000 0.876 76 E CB 0.503 30.169 29.700 -0.057 0.000 1.035 76 E HN 0.296 nan 8.360 nan 0.000 0.419 77 V N 6.188 126.143 119.914 0.068 0.000 2.539 77 V HA 0.440 4.558 4.120 -0.003 0.000 0.292 77 V C 0.263 176.405 176.094 0.081 0.000 1.045 77 V CA -0.400 61.944 62.300 0.074 0.000 0.945 77 V CB 1.101 32.952 31.823 0.046 0.000 0.993 77 V HN 0.654 nan 8.190 nan 0.000 0.464 78 L N 3.005 124.273 121.223 0.073 0.000 2.491 78 L HA 0.824 5.162 4.340 -0.003 0.000 0.254 78 L C -0.456 176.433 176.870 0.031 0.000 1.048 78 L CA -0.487 54.384 54.840 0.051 0.000 0.855 78 L CB 2.608 44.697 42.059 0.049 0.000 1.466 78 L HN 0.773 nan 8.230 nan 0.000 0.409 79 S N -0.700 115.011 115.700 0.018 0.000 2.607 79 S HA 0.966 5.434 4.470 -0.003 0.000 0.273 79 S C -0.501 174.100 174.600 0.002 0.000 1.148 79 S CA -0.195 58.012 58.200 0.011 0.000 0.833 79 S CB 2.078 65.285 63.200 0.012 0.000 1.130 79 S HN 1.659 nan 8.310 nan 0.000 0.470 80 G N 0.636 109.436 108.800 0.000 0.000 2.675 80 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.686 80 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.686 80 G C 0.071 174.965 174.900 -0.010 0.000 1.215 80 G CA 0.130 45.227 45.100 -0.004 0.000 0.777 80 G HN 1.002 nan 8.290 nan 0.000 0.638 81 Q N -0.195 119.599 119.800 -0.010 0.000 2.084 81 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 81 Q C 2.520 178.507 176.000 -0.021 0.000 0.978 81 Q CA 2.420 58.216 55.803 -0.013 0.000 0.844 81 Q CB -0.113 28.620 28.738 -0.008 0.000 0.898 81 Q HN 0.637 nan 8.270 nan 0.000 0.426 82 Q N 0.161 119.948 119.800 -0.022 0.000 2.096 82 Q HA -0.155 4.183 4.340 -0.003 0.000 0.204 82 Q C 1.764 177.738 176.000 -0.044 0.000 0.982 82 Q CA 2.082 57.867 55.803 -0.030 0.000 0.850 82 Q CB -0.533 28.190 28.738 -0.026 0.000 0.901 82 Q HN 0.479 nan 8.270 nan 0.000 0.422 83 A N 0.182 122.976 122.820 -0.042 0.000 1.902 83 A HA -0.045 4.273 4.320 -0.003 0.000 0.217 83 A C 2.308 179.848 177.584 -0.072 0.000 1.181 83 A CA 1.924 53.924 52.037 -0.062 0.000 0.623 83 A CB -1.233 17.742 19.000 -0.042 0.000 0.818 83 A HN 0.522 nan 8.150 nan 0.000 0.443 84 A N -0.884 121.907 122.820 -0.048 0.000 1.908 84 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 84 A C 2.308 179.858 177.584 -0.057 0.000 1.181 84 A CA 1.818 53.828 52.037 -0.045 0.000 0.627 84 A CB -1.364 17.620 19.000 -0.027 0.000 0.818 84 A HN 0.613 nan 8.150 nan 0.000 0.445 85 C N -0.478 118.790 119.300 -0.054 0.000 2.425 85 C HA -0.085 4.373 4.460 -0.003 0.000 0.277 85 C C 2.338 177.282 174.990 -0.076 0.000 1.280 85 C CA 1.022 60.004 59.018 -0.059 0.000 1.744 85 C CB -1.167 26.543 27.740 -0.051 0.000 1.989 85 C HN 0.597 nan 8.230 nan 0.000 0.491 86 D N 0.545 120.889 120.400 -0.092 0.000 2.117 86 D HA -0.091 4.547 4.640 -0.003 0.000 0.198 86 D C 2.190 178.402 176.300 -0.147 0.000 0.982 86 D CA 1.099 55.028 54.000 -0.119 0.000 0.828 86 D CB -0.347 40.365 40.800 -0.146 0.000 0.967 86 D HN 0.336 nan 8.370 nan 0.000 0.464 87 M N 0.638 120.144 119.600 -0.156 0.000 2.159 87 M HA -0.047 4.431 4.480 -0.003 0.000 0.263 87 M C 2.243 178.492 176.300 -0.084 0.000 1.063 87 M CA 0.743 55.955 55.300 -0.147 0.000 1.110 87 M CB -1.172 31.363 32.600 -0.108 0.000 1.374 87 M HN -0.055 nan 8.290 nan 0.000 0.411 88 A N -0.448 122.329 122.820 -0.072 0.000 2.121 88 A HA 0.218 4.536 4.320 -0.003 0.000 0.218 88 A C 2.028 179.577 177.584 -0.058 0.000 1.154 88 A CA 1.544 53.546 52.037 -0.059 0.000 0.679 88 A CB -0.508 18.454 19.000 -0.062 0.000 0.795 88 A HN 0.479 nan 8.150 nan 0.000 0.458 89 A N -1.258 121.523 122.820 -0.066 0.000 2.470 89 A HA 0.523 4.841 4.320 -0.003 0.000 0.251 89 A C 0.229 177.784 177.584 -0.048 0.000 1.245 89 A CA -0.451 51.552 52.037 -0.057 0.000 0.932 89 A CB -0.132 18.832 19.000 -0.061 0.000 1.037 89 A HN 0.261 nan 8.150 nan 0.000 0.522 90 L N 1.529 122.720 121.223 -0.052 0.000 2.667 90 L HA -0.021 4.317 4.340 -0.003 0.000 0.278 90 L C 1.222 178.089 176.870 -0.006 0.000 1.217 90 L CA 0.635 55.454 54.840 -0.034 0.000 0.935 90 L CB -0.116 41.933 42.059 -0.017 0.000 1.193 90 L HN 0.444 nan 8.230 nan 0.000 0.493 91 E N 1.350 121.550 120.200 -0.000 0.000 2.147 91 E HA -0.253 4.095 4.350 -0.003 0.000 0.199 91 E C 1.518 178.129 176.600 0.018 0.000 1.005 91 E CA 1.624 58.028 56.400 0.007 0.000 0.810 91 E CB -0.074 29.632 29.700 0.010 0.000 0.736 91 E HN 0.695 nan 8.360 nan 0.000 0.460 92 D N 0.402 120.820 120.400 0.031 0.000 2.123 92 D HA -0.084 4.554 4.640 -0.003 0.000 0.200 92 D C 0.460 176.784 176.300 0.039 0.000 0.976 92 D CA 0.641 54.665 54.000 0.039 0.000 0.831 92 D CB 0.048 40.882 40.800 0.057 0.000 0.974 92 D HN 0.093 nan 8.370 nan 0.000 0.469 93 V N -0.112 119.826 119.914 0.040 0.000 2.763 93 V HA 0.128 4.246 4.120 -0.003 0.000 0.306 93 V C 0.725 176.841 176.094 0.036 0.000 1.059 93 V CA -0.021 62.304 62.300 0.042 0.000 1.138 93 V CB 1.200 33.044 31.823 0.036 0.000 0.940 93 V HN -0.023 nan 8.190 nan 0.000 0.489 94 D N 2.666 123.095 120.400 0.049 0.000 2.262 94 D HA 0.063 4.701 4.640 -0.003 0.000 0.212 94 D C 0.773 177.106 176.300 0.055 0.000 0.964 94 D CA 1.027 55.059 54.000 0.052 0.000 0.875 94 D CB 0.429 41.266 40.800 0.061 0.000 0.996 94 D HN 0.947 nan 8.370 nan 0.000 0.497 95 Q N 0.232 120.069 119.800 0.061 0.000 2.389 95 Q HA 0.575 4.913 4.340 -0.003 0.000 0.277 95 Q C -1.468 174.546 176.000 0.023 0.000 1.082 95 Q CA -0.822 55.010 55.803 0.048 0.000 0.810 95 Q CB 2.753 31.538 28.738 0.078 0.000 1.374 95 Q HN -0.237 nan 8.270 nan 0.000 0.422 96 V N 2.739 122.651 119.914 -0.004 0.000 2.444 96 V HA 0.327 4.445 4.120 -0.003 0.000 0.294 96 V C -0.600 175.473 176.094 -0.035 0.000 1.022 96 V CA -0.709 61.578 62.300 -0.021 0.000 0.850 96 V CB 1.440 33.243 31.823 -0.033 0.000 0.992 96 V HN 0.949 nan 8.190 nan 0.000 0.426 97 M N 5.747 125.323 119.600 -0.041 0.000 2.201 97 M HA 0.567 5.045 4.480 -0.003 0.000 0.345 97 M C 0.268 176.542 176.300 -0.043 0.000 1.352 97 M CA -0.374 54.894 55.300 -0.053 0.000 1.218 97 M CB 0.356 32.913 32.600 -0.071 0.000 1.512 97 M HN 0.708 nan 8.290 nan 0.000 0.447 98 A N 4.848 127.646 122.820 -0.037 0.000 2.666 98 A HA 0.656 4.974 4.320 -0.003 0.000 0.312 98 A C 0.748 178.323 177.584 -0.014 0.000 1.471 98 A CA 0.076 52.099 52.037 -0.022 0.000 1.134 98 A CB -0.743 18.249 19.000 -0.013 0.000 1.129 98 A HN 1.091 nan 8.150 nan 0.000 0.539 99 A N 3.006 125.815 122.820 -0.017 0.000 2.470 99 A HA 0.380 4.698 4.320 -0.003 0.000 0.251 99 A C 0.458 178.040 177.584 -0.004 0.000 1.245 99 A CA -0.095 51.934 52.037 -0.014 0.000 0.932 99 A CB 0.104 19.089 19.000 -0.026 0.000 1.037 99 A HN 0.595 nan 8.150 nan 0.000 0.522 100 I N 1.536 122.106 120.570 0.000 0.000 2.494 100 I HA 0.070 4.238 4.170 -0.003 0.000 0.289 100 I C 0.486 176.610 176.117 0.012 0.000 1.106 100 I CA 0.348 61.651 61.300 0.005 0.000 1.369 100 I CB 0.397 38.401 38.000 0.006 0.000 1.410 100 I HN 0.003 nan 8.210 nan 0.000 0.523 101 V N 7.138 127.059 119.914 0.011 0.000 2.953 101 V HA 0.768 4.886 4.120 -0.003 0.000 0.304 101 V C 0.736 176.837 176.094 0.012 0.000 1.073 101 V CA 0.919 63.227 62.300 0.013 0.000 1.064 101 V CB 1.184 33.017 31.823 0.015 0.000 1.047 101 V HN 1.095 nan 8.190 nan 0.000 0.478 102 G N 3.777 112.582 108.800 0.009 0.000 2.725 102 G HA2 0.075 4.033 3.960 -0.003 0.000 0.220 102 G HA3 0.075 4.033 3.960 -0.003 0.000 0.220 102 G C 0.788 175.688 174.900 -0.000 0.000 1.357 102 G CA 0.007 45.109 45.100 0.004 0.000 0.866 102 G HN 1.980 nan 8.290 nan 0.000 0.548 103 A N -0.707 122.111 122.820 -0.004 0.000 1.948 103 A HA 0.207 4.525 4.320 -0.003 0.000 0.220 103 A C 3.010 180.598 177.584 0.007 0.000 1.177 103 A CA 3.609 55.643 52.037 -0.005 0.000 0.636 103 A CB -0.979 18.017 19.000 -0.007 0.000 0.815 103 A HN 2.509 nan 8.150 nan 0.000 0.449 104 A N -0.767 122.058 122.820 0.008 0.000 2.024 104 A HA 0.108 4.426 4.320 -0.003 0.000 0.220 104 A C 2.217 179.811 177.584 0.016 0.000 1.164 104 A CA 1.799 53.842 52.037 0.010 0.000 0.643 104 A CB -1.024 17.980 19.000 0.007 0.000 0.806 104 A HN 0.777 nan 8.150 nan 0.000 0.451 105 G N -1.123 107.690 108.800 0.023 0.000 2.712 105 G HA2 0.173 4.131 3.960 -0.003 0.000 0.212 105 G HA3 0.173 4.131 3.960 -0.003 0.000 0.212 105 G C 1.195 176.139 174.900 0.074 0.000 1.142 105 G CA 0.452 45.573 45.100 0.036 0.000 0.789 105 G HN 0.288 nan 8.290 nan 0.000 0.535 106 L N 0.916 122.188 121.223 0.082 0.000 1.944 106 L HA -0.074 4.264 4.340 -0.003 0.000 0.218 106 L C 2.976 179.952 176.870 0.177 0.000 1.075 106 L CA 1.488 56.428 54.840 0.166 0.000 0.767 106 L CB -1.094 41.016 42.059 0.085 0.000 0.890 106 L HN 0.170 nan 8.230 nan 0.000 0.434 107 L N -1.124 120.147 121.223 0.080 0.000 2.046 107 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 107 L C -0.077 176.786 176.870 -0.012 0.000 1.077 107 L CA 1.195 56.053 54.840 0.030 0.000 0.747 107 L CB -1.868 40.197 42.059 0.010 0.000 0.896 107 L HN 0.269 nan 8.230 nan 0.000 0.432 108 P HA -0.117 nan 4.420 nan 0.000 0.217 108 P C 1.604 178.870 177.300 -0.057 0.000 1.150 108 P CA 1.375 64.455 63.100 -0.032 0.000 0.832 108 P CB -0.044 31.644 31.700 -0.019 0.000 0.787 109 T N -0.216 114.315 114.554 -0.038 0.000 2.777 109 T HA -0.089 4.259 4.350 -0.003 0.000 0.266 109 T C 1.716 176.250 174.700 -0.276 0.000 1.040 109 T CA 0.764 62.808 62.100 -0.092 0.000 1.141 109 T CB -0.879 68.010 68.868 0.036 0.000 0.868 109 T HN 0.055 nan 8.240 nan 0.000 0.444 110 L N 0.744 121.772 121.223 -0.325 0.000 2.083 110 L HA -0.100 4.238 4.340 -0.003 0.000 0.209 110 L C 2.812 179.521 176.870 -0.269 0.000 1.083 110 L CA 1.418 55.974 54.840 -0.473 0.000 0.752 110 L CB -0.629 41.266 42.059 -0.272 0.000 0.899 110 L HN 0.288 nan 8.230 nan 0.000 0.433 111 A N -0.295 122.427 122.820 -0.164 0.000 1.940 111 A HA -0.194 4.124 4.320 -0.003 0.000 0.219 111 A C 2.389 179.901 177.584 -0.120 0.000 1.176 111 A CA 1.710 53.675 52.037 -0.119 0.000 0.631 111 A CB -0.639 18.310 19.000 -0.085 0.000 0.814 111 A HN 0.549 nan 8.150 nan 0.000 0.446 112 A N -0.128 122.614 122.820 -0.130 0.000 1.929 112 A HA 0.041 4.359 4.320 -0.003 0.000 0.216 112 A C 1.996 179.505 177.584 -0.125 0.000 1.176 112 A CA 1.311 53.283 52.037 -0.109 0.000 0.628 112 A CB -0.405 18.537 19.000 -0.096 0.000 0.816 112 A HN 0.405 nan 8.150 nan 0.000 0.444 113 I N 0.076 120.533 120.570 -0.188 0.000 2.127 113 I HA -0.246 3.922 4.170 -0.003 0.000 0.241 113 I C 2.533 178.564 176.117 -0.144 0.000 1.075 113 I CA 1.644 62.828 61.300 -0.194 0.000 1.334 113 I CB -1.445 36.363 38.000 -0.320 0.000 1.040 113 I HN 0.362 nan 8.210 nan 0.000 0.405 114 R N 0.888 121.299 120.500 -0.148 0.000 2.127 114 R HA -0.100 4.238 4.340 -0.003 0.000 0.238 114 R C 2.134 178.387 176.300 -0.078 0.000 1.134 114 R CA 1.438 57.474 56.100 -0.108 0.000 0.975 114 R CB -0.418 29.821 30.300 -0.102 0.000 0.865 114 R HN 0.387 nan 8.270 nan 0.000 0.447 115 A N 0.324 123.099 122.820 -0.075 0.000 2.235 115 A HA 0.149 4.467 4.320 -0.003 0.000 0.208 115 A C 1.479 179.039 177.584 -0.040 0.000 1.172 115 A CA 0.776 52.781 52.037 -0.053 0.000 0.786 115 A CB -0.338 18.631 19.000 -0.051 0.000 0.804 115 A HN 0.469 nan 8.150 nan 0.000 0.479 116 G N -0.473 108.298 108.800 -0.048 0.000 2.179 116 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.257 116 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.257 116 G C 0.253 175.147 174.900 -0.011 0.000 1.010 116 G CA 0.574 45.658 45.100 -0.028 0.000 0.736 116 G HN 0.452 nan 8.290 nan 0.000 0.513 117 K N 0.043 120.430 120.400 -0.023 0.000 2.132 117 K HA 0.392 4.710 4.320 -0.003 0.000 0.240 117 K C 0.614 177.214 176.600 -0.000 0.000 1.036 117 K CA -0.014 56.268 56.287 -0.007 0.000 0.888 117 K CB 0.095 32.583 32.500 -0.020 0.000 1.071 117 K HN 0.092 nan 8.250 nan 0.000 0.502 118 T N 1.992 116.557 114.554 0.018 0.000 2.727 118 T HA 0.288 4.636 4.350 -0.003 0.000 0.298 118 T C 0.095 174.784 174.700 -0.018 0.000 0.942 118 T CA -0.458 61.653 62.100 0.019 0.000 0.997 118 T CB -0.084 68.825 68.868 0.068 0.000 0.917 118 T HN 0.146 nan 8.240 nan 0.000 0.487 119 I N 4.579 125.117 120.570 -0.054 0.000 2.342 119 I HA 0.232 4.400 4.170 -0.003 0.000 0.291 119 I C -0.282 175.777 176.117 -0.097 0.000 1.010 119 I CA -0.603 60.654 61.300 -0.072 0.000 1.308 119 I CB 1.025 38.974 38.000 -0.085 0.000 1.400 119 I HN 0.360 nan 8.210 nan 0.000 0.488 120 L N 7.654 128.828 121.223 -0.081 0.000 2.352 120 L HA 0.285 4.623 4.340 -0.003 0.000 0.272 120 L C -0.290 176.534 176.870 -0.076 0.000 1.109 120 L CA -0.295 54.489 54.840 -0.094 0.000 0.952 120 L CB 0.228 42.241 42.059 -0.076 0.000 1.314 120 L HN 0.389 nan 8.230 nan 0.000 0.427 121 L N 2.790 123.963 121.223 -0.084 0.000 2.515 121 L HA 0.253 4.591 4.340 -0.003 0.000 0.281 121 L C 1.156 178.010 176.870 -0.027 0.000 1.131 121 L CA 0.524 55.336 54.840 -0.047 0.000 0.905 121 L CB 0.473 42.501 42.059 -0.052 0.000 1.246 121 L HN 0.682 nan 8.230 nan 0.000 0.463 122 A N 3.742 126.553 122.820 -0.015 0.000 2.108 122 A HA 0.057 4.375 4.320 -0.003 0.000 0.206 122 A C 1.440 179.032 177.584 0.013 0.000 1.212 122 A CA 0.246 52.280 52.037 -0.006 0.000 0.843 122 A CB -0.209 18.779 19.000 -0.020 0.000 0.902 122 A HN 0.708 nan 8.150 nan 0.000 0.477 123 N N 1.162 119.872 118.700 0.017 0.000 2.683 123 N HA -0.016 4.722 4.740 -0.003 0.000 0.256 123 N C 0.795 176.324 175.510 0.030 0.000 1.270 123 N CA 0.427 53.493 53.050 0.027 0.000 0.954 123 N CB -0.417 38.093 38.487 0.038 0.000 1.289 123 N HN 0.403 nan 8.380 nan 0.000 0.508 124 K N -0.535 119.889 120.400 0.039 0.000 2.444 124 K HA -0.199 4.119 4.320 -0.003 0.000 0.200 124 K C 0.858 177.481 176.600 0.037 0.000 1.045 124 K CA 1.472 57.789 56.287 0.050 0.000 0.934 124 K CB -0.204 32.374 32.500 0.129 0.000 0.756 124 K HN 0.379 nan 8.250 nan 0.000 0.477 125 E N 0.670 120.885 120.200 0.025 0.000 2.435 125 E HA -0.056 4.292 4.350 -0.003 0.000 0.195 125 E C 1.564 178.129 176.600 -0.058 0.000 1.029 125 E CA 0.866 57.272 56.400 0.010 0.000 0.865 125 E CB 0.090 29.800 29.700 0.016 0.000 0.833 125 E HN 0.565 nan 8.360 nan 0.000 0.510 126 S N 0.389 116.032 115.700 -0.095 0.000 2.453 126 S HA -0.039 4.429 4.470 -0.003 0.000 0.231 126 S C 1.813 176.141 174.600 -0.453 0.000 1.005 126 S CA 0.467 58.509 58.200 -0.263 0.000 0.949 126 S CB -0.190 62.908 63.200 -0.171 0.000 0.774 126 S HN 0.216 nan 8.310 nan 0.000 0.510 127 L N 0.859 121.931 121.223 -0.253 0.000 2.313 127 L HA 0.106 4.444 4.340 -0.003 0.000 0.214 127 L C 2.344 179.127 176.870 -0.146 0.000 1.119 127 L CA 0.300 54.985 54.840 -0.259 0.000 0.809 127 L CB -0.339 41.664 42.059 -0.094 0.000 0.933 127 L HN 0.246 nan 8.230 nan 0.000 0.449 128 V N -0.122 119.760 119.914 -0.053 0.000 2.515 128 V HA -0.217 3.901 4.120 -0.003 0.000 0.250 128 V C 2.553 178.637 176.094 -0.017 0.000 1.058 128 V CA 2.312 64.644 62.300 0.054 0.000 1.064 128 V CB -0.500 31.357 31.823 0.057 0.000 0.675 128 V HN 0.669 nan 8.190 nan 0.000 0.461 129 T N -4.354 110.110 114.554 -0.150 0.000 3.046 129 T HA -0.020 4.328 4.350 -0.003 0.000 0.242 129 T C 1.147 175.674 174.700 -0.289 0.000 1.018 129 T CA 0.751 62.747 62.100 -0.174 0.000 1.131 129 T CB -0.290 68.480 68.868 -0.164 0.000 0.904 129 T HN 0.399 nan 8.240 nan 0.000 0.459 130 C N 2.558 121.555 119.300 -0.506 0.000 2.513 130 C HA 0.692 5.150 4.460 -0.003 0.000 0.281 130 C C 2.349 176.884 174.990 -0.758 0.000 1.501 130 C CA -1.077 57.569 59.018 -0.621 0.000 1.749 130 C CB -1.175 26.067 27.740 -0.830 0.000 2.955 130 C HN 0.731 nan 8.230 nan 0.000 0.532 131 G N 1.679 109.942 108.800 -0.895 0.000 2.491 131 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.218 131 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.218 131 G C 1.706 175.695 174.900 -1.518 0.000 1.180 131 G CA 1.184 45.339 45.100 -1.574 0.000 0.774 131 G HN 0.560 nan 8.290 nan 0.000 0.562 132 R N 0.250 119.884 120.500 -1.444 0.000 2.066 132 R HA 0.088 4.426 4.340 -0.003 0.000 0.232 132 R C 2.653 178.765 176.300 -0.315 0.000 1.131 132 R CA 1.128 56.773 56.100 -0.758 0.000 0.955 132 R CB -0.530 29.556 30.300 -0.357 0.000 0.851 132 R HN 0.407 nan 8.270 nan 0.000 0.432 133 L N -0.626 120.458 121.223 -0.233 0.000 2.012 133 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 133 L C 2.395 179.331 176.870 0.110 0.000 1.073 133 L CA 1.666 56.489 54.840 -0.029 0.000 0.748 133 L CB -0.687 41.390 42.059 0.030 0.000 0.891 133 L HN 0.201 nan 8.230 nan 0.000 0.431 134 F N -0.874 118.931 119.950 -0.241 0.000 2.113 134 F HA -0.220 4.306 4.527 -0.002 0.000 0.297 134 F C 2.693 178.405 175.800 -0.146 0.000 1.103 134 F CA 0.428 58.316 58.000 -0.185 0.000 1.248 134 F CB -0.114 38.767 39.000 -0.198 0.000 0.999 134 F HN 0.059 nan 8.300 nan 0.000 0.475 135 M N -0.064 119.551 119.600 0.025 0.000 2.117 135 M HA -0.193 4.285 4.480 -0.003 0.000 0.262 135 M C 1.620 177.938 176.300 0.030 0.000 1.065 135 M CA 1.463 56.791 55.300 0.048 0.000 1.114 135 M CB -1.217 31.440 32.600 0.095 0.000 1.361 135 M HN 0.044 nan 8.290 nan 0.000 0.408 136 D N 0.605 121.004 120.400 -0.003 0.000 2.104 136 D HA -0.082 4.556 4.640 -0.003 0.000 0.194 136 D C 2.030 178.298 176.300 -0.054 0.000 0.994 136 D CA 1.827 55.816 54.000 -0.018 0.000 0.830 136 D CB -0.229 40.559 40.800 -0.019 0.000 0.959 136 D HN 0.337 nan 8.370 nan 0.000 0.452 137 A N 0.599 123.383 122.820 -0.061 0.000 1.933 137 A HA -0.133 4.185 4.320 -0.003 0.000 0.218 137 A C 2.543 180.058 177.584 -0.114 0.000 1.175 137 A CA 1.146 53.124 52.037 -0.099 0.000 0.628 137 A CB -0.691 18.225 19.000 -0.141 0.000 0.814 137 A HN 0.153 nan 8.150 nan 0.000 0.444 138 V N 0.049 119.907 119.914 -0.093 0.000 2.343 138 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 138 V C 2.528 178.536 176.094 -0.144 0.000 1.051 138 V CA 2.322 64.579 62.300 -0.072 0.000 1.036 138 V CB -0.533 31.300 31.823 0.017 0.000 0.654 138 V HN 0.636 nan 8.190 nan 0.000 0.451 139 K N -0.209 120.059 120.400 -0.220 0.000 2.155 139 K HA -0.174 4.144 4.320 -0.003 0.000 0.203 139 K C 2.059 178.442 176.600 -0.363 0.000 1.052 139 K CA 1.292 57.254 56.287 -0.543 0.000 0.948 139 K CB -0.004 32.246 32.500 -0.417 0.000 0.728 139 K HN 0.448 nan 8.250 nan 0.000 0.448 140 Q N 0.105 119.786 119.800 -0.198 0.000 2.373 140 Q HA -0.011 4.327 4.340 -0.003 0.000 0.206 140 Q C 0.405 176.337 176.000 -0.112 0.000 0.942 140 Q CA 0.581 56.303 55.803 -0.136 0.000 0.953 140 Q CB 0.373 29.055 28.738 -0.093 0.000 1.022 140 Q HN 0.299 nan 8.270 nan 0.000 0.502 141 S N -2.252 113.374 115.700 -0.124 0.000 2.820 141 S HA 0.180 4.648 4.470 -0.003 0.000 0.265 141 S C 0.202 174.765 174.600 -0.061 0.000 1.043 141 S CA -0.471 57.680 58.200 -0.082 0.000 1.245 141 S CB 0.534 63.687 63.200 -0.078 0.000 1.187 141 S HN 0.162 nan 8.310 nan 0.000 0.673 142 K N 0.891 121.235 120.400 -0.093 0.000 3.193 142 K HA -0.133 4.185 4.320 -0.003 0.000 0.294 142 K C 0.419 177.053 176.600 0.057 0.000 1.185 142 K CA 0.941 57.219 56.287 -0.015 0.000 0.866 142 K CB -2.832 29.684 32.500 0.027 0.000 1.227 142 K HN 0.920 nan 8.250 nan 0.000 0.467 143 A N 1.140 123.970 122.820 0.016 0.000 2.498 143 A HA 0.198 4.516 4.320 -0.003 0.000 0.239 143 A C 0.557 178.183 177.584 0.069 0.000 1.068 143 A CA 0.200 52.251 52.037 0.022 0.000 0.766 143 A CB 0.297 19.278 19.000 -0.032 0.000 1.003 143 A HN 0.241 nan 8.150 nan 0.000 0.497 144 Q N 1.844 121.678 119.800 0.055 0.000 2.360 144 Q HA 0.532 4.870 4.340 -0.003 0.000 0.254 144 Q C -1.243 174.718 176.000 -0.065 0.000 0.975 144 Q CA 0.188 56.011 55.803 0.034 0.000 0.912 144 Q CB 0.501 29.281 28.738 0.070 0.000 1.212 144 Q HN 0.616 nan 8.270 nan 0.000 0.452 145 L N 5.365 126.538 121.223 -0.085 0.000 2.305 145 L HA 0.420 4.758 4.340 -0.003 0.000 0.281 145 L C -0.531 176.137 176.870 -0.336 0.000 1.085 145 L CA -0.486 54.262 54.840 -0.154 0.000 0.813 145 L CB 0.679 42.679 42.059 -0.098 0.000 1.157 145 L HN 0.602 nan 8.230 nan 0.000 0.436 146 L N 6.343 127.333 121.223 -0.388 0.000 2.427 146 L HA 0.378 4.716 4.340 -0.003 0.000 0.264 146 L C -2.212 174.418 176.870 -0.400 0.000 0.989 146 L CA -1.845 52.611 54.840 -0.640 0.000 0.865 146 L CB 1.819 43.526 42.059 -0.585 0.000 1.209 146 L HN 0.364 nan 8.230 nan 0.000 0.430 147 P HA 0.009 nan 4.420 nan 0.000 0.267 147 P C 0.527 177.779 177.300 -0.079 0.000 1.205 147 P CA -0.020 62.998 63.100 -0.138 0.000 0.765 147 P CB 2.096 33.784 31.700 -0.019 0.000 0.828 148 V N 2.261 122.153 119.914 -0.036 0.000 2.825 148 V HA -0.037 4.081 4.120 -0.003 0.000 0.246 148 V C 1.299 177.387 176.094 -0.011 0.000 1.068 148 V CA 1.019 63.302 62.300 -0.028 0.000 1.088 148 V CB -0.908 30.891 31.823 -0.041 0.000 0.733 148 V HN 0.617 nan 8.190 nan 0.000 0.468 149 D N 0.212 120.629 120.400 0.027 0.000 2.478 149 D HA -0.104 4.534 4.640 -0.003 0.000 0.234 149 D C 1.485 177.753 176.300 -0.053 0.000 1.154 149 D CA 1.140 55.137 54.000 -0.005 0.000 0.874 149 D CB 1.318 42.141 40.800 0.039 0.000 1.198 149 D HN 0.053 nan 8.370 nan 0.000 0.455 150 S N 1.824 117.445 115.700 -0.131 0.000 2.365 150 S HA -0.275 4.193 4.470 -0.003 0.000 0.225 150 S C 1.467 175.992 174.600 -0.125 0.000 1.039 150 S CA 1.951 60.029 58.200 -0.204 0.000 1.033 150 S CB -0.200 62.775 63.200 -0.375 0.000 0.887 150 S HN 0.573 nan 8.310 nan 0.000 0.447 151 E N 0.484 120.599 120.200 -0.141 0.000 2.015 151 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 151 E C 2.152 178.737 176.600 -0.026 0.000 0.991 151 E CA 1.630 57.961 56.400 -0.115 0.000 0.802 151 E CB -0.470 29.090 29.700 -0.233 0.000 0.759 151 E HN 0.632 nan 8.360 nan 0.000 0.447 152 H N -0.251 118.911 119.070 0.153 0.000 2.457 152 H HA -0.028 4.526 4.556 -0.004 0.000 0.294 152 H C 1.842 177.341 175.328 0.286 0.000 1.064 152 H CA 1.364 57.590 56.048 0.297 0.000 1.330 152 H CB -0.291 29.603 29.762 0.221 0.000 1.395 152 H HN 0.166 nan 8.280 nan 0.000 0.541 153 N N 0.915 119.744 118.700 0.215 0.000 2.135 153 N HA -0.090 4.648 4.740 -0.003 0.000 0.186 153 N C 2.115 177.684 175.510 0.098 0.000 1.027 153 N CA 1.467 54.589 53.050 0.119 0.000 0.849 153 N CB -0.130 38.361 38.487 0.006 0.000 1.002 153 N HN 0.209 nan 8.380 nan 0.000 0.425 154 A N 0.697 123.562 122.820 0.076 0.000 1.883 154 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 154 A C 2.262 179.866 177.584 0.034 0.000 1.186 154 A CA 1.458 53.532 52.037 0.062 0.000 0.624 154 A CB -0.951 18.113 19.000 0.107 0.000 0.822 154 A HN 0.430 nan 8.150 nan 0.000 0.444 155 I N -2.159 118.429 120.570 0.031 0.000 2.179 155 I HA -0.232 3.936 4.170 -0.003 0.000 0.242 155 I C 2.344 178.378 176.117 -0.139 0.000 1.088 155 I CA 1.648 62.863 61.300 -0.141 0.000 1.357 155 I CB -0.409 37.398 38.000 -0.321 0.000 1.051 155 I HN 0.432 nan 8.210 nan 0.000 0.409 156 F N 1.782 121.702 119.950 -0.049 0.000 2.065 156 F HA -0.318 4.207 4.527 -0.004 0.000 0.298 156 F C 2.699 178.500 175.800 0.001 0.000 1.112 156 F CA 1.925 59.948 58.000 0.039 0.000 1.212 156 F CB -0.388 38.685 39.000 0.121 0.000 0.975 156 F HN 0.049 nan 8.300 nan 0.000 0.476 157 Q N -0.718 119.156 119.800 0.123 0.000 2.226 157 Q HA -0.158 4.180 4.340 -0.003 0.000 0.204 157 Q C 2.066 178.072 176.000 0.010 0.000 0.975 157 Q CA 1.574 57.408 55.803 0.051 0.000 0.866 157 Q CB -0.271 28.442 28.738 -0.042 0.000 0.915 157 Q HN 0.336 nan 8.270 nan 0.000 0.440 158 S N -0.045 115.641 115.700 -0.024 0.000 2.558 158 S HA 0.061 4.529 4.470 -0.003 0.000 0.217 158 S C 0.274 174.888 174.600 0.023 0.000 0.975 158 S CA -0.106 58.097 58.200 0.005 0.000 0.912 158 S CB 0.211 63.402 63.200 -0.016 0.000 0.776 158 S HN 0.085 nan 8.310 nan 0.000 0.526 159 L N 3.108 124.275 121.223 -0.094 0.000 2.421 159 L HA 0.455 4.793 4.340 -0.003 0.000 0.263 159 L C -2.127 174.732 176.870 -0.018 0.000 1.122 159 L CA -2.264 52.511 54.840 -0.110 0.000 0.804 159 L CB 0.083 41.970 42.059 -0.287 0.000 1.150 159 L HN -0.043 nan 8.230 nan 0.000 0.457 160 P HA 0.053 nan 4.420 nan 0.000 0.274 160 P C -0.023 177.297 177.300 0.033 0.000 1.231 160 P CA -0.374 62.767 63.100 0.068 0.000 0.790 160 P CB 0.746 32.517 31.700 0.119 0.000 0.951 161 Q N 2.250 122.094 119.800 0.072 0.000 2.096 161 Q HA -0.188 4.149 4.340 -0.003 0.000 0.208 161 Q C -0.795 175.304 176.000 0.164 0.000 0.993 161 Q CA 2.695 58.590 55.803 0.154 0.000 0.862 161 Q CB -1.581 27.221 28.738 0.108 0.000 0.915 161 Q HN 0.411 nan 8.270 nan 0.000 0.416 162 P HA -0.164 nan 4.420 nan 0.000 0.217 162 P C 0.766 178.101 177.300 0.059 0.000 1.148 162 P CA 1.304 64.437 63.100 0.055 0.000 0.828 162 P CB -0.026 31.690 31.700 0.026 0.000 0.783 163 I N -1.350 119.238 120.570 0.030 0.000 2.400 163 I HA -0.168 4.000 4.170 -0.003 0.000 0.248 163 I C 2.455 178.558 176.117 -0.024 0.000 1.109 163 I CA 0.965 62.256 61.300 -0.016 0.000 1.425 163 I CB -0.619 37.355 38.000 -0.043 0.000 1.094 163 I HN -0.073 nan 8.210 nan 0.000 0.425 164 Q N 0.206 119.963 119.800 -0.071 0.000 2.077 164 Q HA -0.192 4.146 4.340 -0.003 0.000 0.206 164 Q C 0.271 176.337 176.000 0.109 0.000 0.989 164 Q CA 1.382 57.046 55.803 -0.232 0.000 0.853 164 Q CB -0.290 28.346 28.738 -0.170 0.000 0.907 164 Q HN 0.545 nan 8.270 nan 0.000 0.418 165 H N 0.026 119.213 119.070 0.194 0.000 2.525 165 H HA 0.180 4.734 4.556 -0.003 0.000 0.339 165 H C -0.215 175.127 175.328 0.023 0.000 1.109 165 H CA 0.098 56.289 56.048 0.239 0.000 1.352 165 H CB 0.611 30.538 29.762 0.275 0.000 1.461 165 H HN 0.220 nan 8.280 nan 0.000 0.533 166 N N 0.045 118.769 118.700 0.040 0.000 2.815 166 N HA -0.213 4.525 4.740 -0.003 0.000 0.249 166 N C -0.949 174.086 175.510 -0.791 0.000 1.114 166 N CA -0.306 52.380 53.050 -0.606 0.000 0.717 166 N CB -0.816 37.415 38.487 -0.426 0.000 1.074 166 N HN 0.254 nan 8.380 nan 0.000 0.555 167 L N 0.555 121.617 121.223 -0.268 0.000 2.534 167 L HA 0.356 4.694 4.340 -0.003 0.000 0.271 167 L C 1.392 178.209 176.870 -0.088 0.000 1.178 167 L CA 2.069 56.856 54.840 -0.087 0.000 0.907 167 L CB 0.452 42.576 42.059 0.108 0.000 1.164 167 L HN 0.391 nan 8.230 nan 0.000 0.482 168 G N 3.757 112.532 108.800 -0.042 0.000 2.397 168 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.211 168 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.211 168 G C 0.290 175.283 174.900 0.154 0.000 1.077 168 G CA 0.322 45.474 45.100 0.086 0.000 0.649 168 G HN 0.924 nan 8.290 nan 0.000 0.511 169 Y N 0.711 121.063 120.300 0.087 0.000 2.781 169 Y HA 0.851 5.399 4.550 -0.004 0.000 0.326 169 Y C 0.451 176.399 175.900 0.080 0.000 1.019 169 Y CA -0.597 57.552 58.100 0.082 0.000 1.372 169 Y CB -0.250 38.252 38.460 0.070 0.000 1.260 169 Y HN 0.740 nan 8.280 nan 0.000 0.546 170 A N 0.183 122.954 122.820 -0.081 0.000 2.380 170 A HA 0.506 4.824 4.320 -0.003 0.000 0.315 170 A C -1.408 176.180 177.584 0.007 0.000 1.101 170 A CA -0.788 51.213 52.037 -0.061 0.000 0.771 170 A CB 1.178 20.105 19.000 -0.121 0.000 1.287 170 A HN 0.313 nan 8.150 nan 0.000 0.436 171 D N 1.706 122.114 120.400 0.015 0.000 2.313 171 D HA 0.360 4.998 4.640 -0.003 0.000 0.239 171 D C 1.043 177.343 176.300 0.000 0.000 1.142 171 D CA -0.199 53.812 54.000 0.017 0.000 0.847 171 D CB 0.759 41.574 40.800 0.024 0.000 1.082 171 D HN 0.416 nan 8.370 nan 0.000 0.480 172 L N 2.892 124.109 121.223 -0.010 0.000 1.976 172 L HA -0.116 4.222 4.340 -0.003 0.000 0.209 172 L C 2.273 179.120 176.870 -0.039 0.000 1.071 172 L CA 1.023 55.840 54.840 -0.039 0.000 0.746 172 L CB -0.344 41.680 42.059 -0.059 0.000 0.890 172 L HN 0.541 nan 8.230 nan 0.000 0.432 173 E N 0.065 120.248 120.200 -0.029 0.000 2.130 173 E HA -0.315 4.033 4.350 -0.003 0.000 0.196 173 E C 2.205 178.803 176.600 -0.004 0.000 0.998 173 E CA 1.361 57.749 56.400 -0.021 0.000 0.806 173 E CB -0.008 29.684 29.700 -0.014 0.000 0.738 173 E HN 0.412 nan 8.360 nan 0.000 0.459 174 Q N -0.032 119.769 119.800 0.002 0.000 2.364 174 Q HA -0.117 4.221 4.340 -0.003 0.000 0.207 174 Q C 0.414 176.424 176.000 0.017 0.000 0.970 174 Q CA 1.058 56.867 55.803 0.011 0.000 0.888 174 Q CB 0.119 28.866 28.738 0.015 0.000 0.951 174 Q HN 0.216 nan 8.270 nan 0.000 0.469 175 N N -1.094 117.616 118.700 0.016 0.000 2.238 175 N HA 0.181 4.919 4.740 -0.003 0.000 0.222 175 N C -0.031 175.523 175.510 0.073 0.000 1.133 175 N CA 0.561 53.633 53.050 0.037 0.000 0.854 175 N CB 1.301 39.807 38.487 0.031 0.000 1.041 175 N HN 0.293 nan 8.380 nan 0.000 0.510 176 G N -0.279 108.553 108.800 0.053 0.000 2.153 176 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.252 176 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.252 176 G C -0.184 174.754 174.900 0.063 0.000 0.994 176 G CA 0.065 45.218 45.100 0.089 0.000 0.698 176 G HN 0.199 nan 8.290 nan 0.000 0.521 177 V N 0.623 120.490 119.914 -0.078 0.000 2.406 177 V HA 0.351 4.469 4.120 -0.003 0.000 0.272 177 V C 1.593 177.575 176.094 -0.186 0.000 1.043 177 V CA 0.000 62.132 62.300 -0.281 0.000 0.915 177 V CB 1.555 33.178 31.823 -0.333 0.000 0.988 177 V HN 0.096 nan 8.190 nan 0.000 0.466 178 V N 3.713 123.512 119.914 -0.193 0.000 2.500 178 V HA 0.079 4.197 4.120 -0.003 0.000 0.243 178 V C 0.831 176.847 176.094 -0.131 0.000 1.039 178 V CA 1.529 63.757 62.300 -0.120 0.000 1.053 178 V CB 0.412 32.184 31.823 -0.085 0.000 0.695 178 V HN 0.987 nan 8.190 nan 0.000 0.463 179 S N -1.640 113.954 115.700 -0.177 0.000 2.595 179 S HA 0.584 5.052 4.470 -0.003 0.000 0.270 179 S C -1.268 173.213 174.600 -0.200 0.000 1.145 179 S CA -0.751 57.355 58.200 -0.157 0.000 0.825 179 S CB 1.670 64.807 63.200 -0.105 0.000 1.107 179 S HN 0.046 nan 8.310 nan 0.000 0.461 180 I N 1.645 122.110 120.570 -0.174 0.000 2.339 180 I HA 0.353 4.521 4.170 -0.003 0.000 0.290 180 I C -0.782 175.268 176.117 -0.112 0.000 0.994 180 I CA -0.796 60.389 61.300 -0.191 0.000 1.191 180 I CB 1.307 39.179 38.000 -0.214 0.000 1.343 180 I HN 0.495 nan 8.210 nan 0.000 0.458 181 L N 7.264 128.423 121.223 -0.107 0.000 2.259 181 L HA 0.367 4.705 4.340 -0.003 0.000 0.288 181 L C -0.462 176.398 176.870 -0.017 0.000 1.051 181 L CA -0.637 54.168 54.840 -0.058 0.000 0.824 181 L CB 0.885 42.893 42.059 -0.085 0.000 1.206 181 L HN 0.425 nan 8.230 nan 0.000 0.429 182 L N 4.558 125.798 121.223 0.029 0.000 2.290 182 L HA 0.441 4.779 4.340 -0.003 0.000 0.284 182 L C 0.474 177.390 176.870 0.078 0.000 1.078 182 L CA 0.355 55.233 54.840 0.063 0.000 0.815 182 L CB 1.465 43.588 42.059 0.107 0.000 1.162 182 L HN 0.650 nan 8.230 nan 0.000 0.435 183 T N 1.628 116.240 114.554 0.096 0.000 2.885 183 T HA 0.943 5.291 4.350 -0.003 0.000 0.285 183 T C -0.114 174.675 174.700 0.148 0.000 1.019 183 T CA -0.424 61.764 62.100 0.146 0.000 1.010 183 T CB 1.764 70.758 68.868 0.210 0.000 1.022 183 T HN 0.865 nan 8.240 nan 0.000 0.466 184 G N -0.152 108.731 108.800 0.140 0.000 2.690 184 G HA2 0.481 4.439 3.960 -0.003 0.000 0.293 184 G HA3 0.481 4.439 3.960 -0.003 0.000 0.293 184 G C 0.586 175.527 174.900 0.067 0.000 1.399 184 G CA -0.252 44.908 45.100 0.100 0.000 0.890 184 G HN 0.943 nan 8.290 nan 0.000 0.485 185 S N -0.558 115.159 115.700 0.029 0.000 2.423 185 S HA 0.257 4.725 4.470 -0.003 0.000 0.231 185 S C 2.003 176.544 174.600 -0.098 0.000 1.014 185 S CA 1.430 59.593 58.200 -0.062 0.000 0.965 185 S CB -0.134 62.969 63.200 -0.162 0.000 0.785 185 S HN 2.625 nan 8.310 nan 0.000 0.495 186 G N 0.327 109.051 108.800 -0.127 0.000 2.213 186 G HA2 0.241 4.199 3.960 -0.003 0.000 0.236 186 G HA3 0.241 4.199 3.960 -0.003 0.000 0.236 186 G C 1.159 176.042 174.900 -0.028 0.000 0.991 186 G CA 0.219 45.249 45.100 -0.116 0.000 0.629 186 G HN 1.946 nan 8.290 nan 0.000 0.517 187 G N -0.351 108.347 108.800 -0.170 0.000 2.728 187 G HA2 0.215 4.173 3.960 -0.003 0.000 0.294 187 G HA3 0.215 4.173 3.960 -0.003 0.000 0.294 187 G C -0.859 173.861 174.900 -0.300 0.000 1.342 187 G CA 0.346 45.285 45.100 -0.268 0.000 0.866 187 G HN 0.872 nan 8.290 nan 0.000 0.534 188 P HA 0.108 nan 4.420 nan 0.000 0.231 188 P C 1.065 178.275 177.300 -0.150 0.000 1.168 188 P CA 1.047 63.907 63.100 -0.401 0.000 0.779 188 P CB 0.005 31.362 31.700 -0.572 0.000 0.844 189 F N -0.382 119.517 119.950 -0.085 0.000 2.713 189 F HA 0.353 4.877 4.527 -0.004 0.000 0.294 189 F C 2.418 178.200 175.800 -0.030 0.000 1.152 189 F CA -0.868 57.079 58.000 -0.089 0.000 1.385 189 F CB -0.145 38.762 39.000 -0.156 0.000 0.981 189 F HN -0.209 nan 8.300 nan 0.000 0.514 190 R N 1.414 122.003 120.500 0.149 0.000 2.080 190 R HA -0.154 4.184 4.340 -0.003 0.000 0.236 190 R C 1.149 177.501 176.300 0.086 0.000 1.137 190 R CA 1.730 57.919 56.100 0.147 0.000 0.943 190 R CB 0.000 30.355 30.300 0.091 0.000 0.846 190 R HN 0.357 nan 8.270 nan 0.000 0.431 191 E N -0.352 119.882 120.200 0.057 0.000 2.499 191 E HA 0.085 4.433 4.350 -0.003 0.000 0.199 191 E C -0.638 175.969 176.600 0.011 0.000 1.016 191 E CA -0.195 56.221 56.400 0.028 0.000 0.933 191 E CB 1.101 30.811 29.700 0.017 0.000 1.050 191 E HN 0.190 nan 8.360 nan 0.000 0.462 192 T N 2.871 117.436 114.554 0.017 0.000 2.907 192 T HA 0.156 4.504 4.350 -0.003 0.000 0.298 192 T C -2.355 172.314 174.700 -0.052 0.000 1.017 192 T CA -1.241 60.842 62.100 -0.029 0.000 1.118 192 T CB 0.826 69.652 68.868 -0.070 0.000 0.948 192 T HN -0.068 nan 8.240 nan 0.000 0.531 193 P HA 0.157 nan 4.420 nan 0.000 0.267 193 P C 0.954 178.212 177.300 -0.071 0.000 1.209 193 P CA -0.124 62.942 63.100 -0.056 0.000 0.763 193 P CB 0.365 32.034 31.700 -0.052 0.000 0.816 194 L N 2.321 123.508 121.223 -0.060 0.000 2.089 194 L HA -0.281 4.057 4.340 -0.003 0.000 0.213 194 L C 2.056 178.893 176.870 -0.055 0.000 1.079 194 L CA 1.676 56.480 54.840 -0.060 0.000 0.758 194 L CB -0.528 41.501 42.059 -0.050 0.000 0.891 194 L HN 0.360 nan 8.230 nan 0.000 0.433 195 R N 0.144 120.615 120.500 -0.050 0.000 2.200 195 R HA -0.125 4.213 4.340 -0.003 0.000 0.234 195 R C 1.381 177.647 176.300 -0.056 0.000 1.127 195 R CA 1.017 57.091 56.100 -0.044 0.000 0.989 195 R CB -0.623 29.655 30.300 -0.037 0.000 0.869 195 R HN 0.383 nan 8.270 nan 0.000 0.459 196 D N -0.793 119.558 120.400 -0.083 0.000 2.360 196 D HA 0.094 4.732 4.640 -0.003 0.000 0.210 196 D C 1.478 177.677 176.300 -0.168 0.000 1.047 196 D CA 0.137 54.069 54.000 -0.115 0.000 0.854 196 D CB 0.141 40.862 40.800 -0.132 0.000 0.936 196 D HN 0.142 nan 8.370 nan 0.000 0.514 197 L N 0.722 121.859 121.223 -0.142 0.000 2.127 197 L HA -0.141 4.197 4.340 -0.003 0.000 0.211 197 L C 2.302 179.172 176.870 0.000 0.000 1.089 197 L CA 1.138 55.898 54.840 -0.133 0.000 0.757 197 L CB -0.381 41.694 42.059 0.026 0.000 0.899 197 L HN 0.016 nan 8.230 nan 0.000 0.434 198 A N -0.361 122.465 122.820 0.010 0.000 2.121 198 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 198 A C 2.231 179.844 177.584 0.048 0.000 1.154 198 A CA 1.765 53.832 52.037 0.050 0.000 0.679 198 A CB -0.604 18.408 19.000 0.021 0.000 0.795 198 A HN 0.516 nan 8.150 nan 0.000 0.458 199 T N -3.854 110.690 114.554 -0.017 0.000 3.069 199 T HA 0.299 4.647 4.350 -0.003 0.000 0.252 199 T C 0.697 175.376 174.700 -0.035 0.000 1.053 199 T CA -0.336 61.756 62.100 -0.013 0.000 0.964 199 T CB -0.345 68.500 68.868 -0.038 0.000 1.005 199 T HN 0.091 nan 8.240 nan 0.000 0.532 200 M N 2.785 122.305 119.600 -0.133 0.000 2.250 200 M HA 0.231 4.709 4.480 -0.003 0.000 0.337 200 M C 0.673 177.028 176.300 0.091 0.000 1.161 200 M CA 0.428 55.594 55.300 -0.223 0.000 1.088 200 M CB 0.186 32.302 32.600 -0.807 0.000 1.639 200 M HN 0.195 nan 8.290 nan 0.000 0.447 201 T N 2.920 117.534 114.554 0.099 0.000 2.944 201 T HA 0.374 4.722 4.350 -0.003 0.000 0.284 201 T C -1.736 173.071 174.700 0.177 0.000 1.010 201 T CA -1.954 60.216 62.100 0.117 0.000 1.025 201 T CB 1.268 70.152 68.868 0.026 0.000 1.079 201 T HN 0.361 nan 8.240 nan 0.000 0.516 202 P HA -0.065 nan 4.420 nan 0.000 0.216 202 P C 0.895 178.221 177.300 0.043 0.000 1.150 202 P CA 0.945 63.957 63.100 -0.146 0.000 0.837 202 P CB 0.177 31.645 31.700 -0.387 0.000 0.786 203 D N -0.902 119.506 120.400 0.014 0.000 2.117 203 D HA -0.149 4.489 4.640 -0.003 0.000 0.198 203 D C 2.044 178.378 176.300 0.057 0.000 0.982 203 D CA 1.150 55.165 54.000 0.025 0.000 0.828 203 D CB -0.402 40.402 40.800 0.007 0.000 0.967 203 D HN 0.321 nan 8.370 nan 0.000 0.464 204 Q N 0.294 120.157 119.800 0.104 0.000 2.119 204 Q HA -0.001 4.337 4.340 -0.003 0.000 0.201 204 Q C 2.163 178.267 176.000 0.173 0.000 0.972 204 Q CA 1.241 57.138 55.803 0.156 0.000 0.847 204 Q CB -0.055 28.795 28.738 0.187 0.000 0.903 204 Q HN 0.181 nan 8.270 nan 0.000 0.433 205 A N 0.033 123.008 122.820 0.259 0.000 2.015 205 A HA -0.120 4.198 4.320 -0.003 0.000 0.219 205 A C 1.898 179.435 177.584 -0.077 0.000 1.163 205 A CA 0.784 52.836 52.037 0.025 0.000 0.646 205 A CB -0.393 18.827 19.000 0.365 0.000 0.806 205 A HN 0.458 nan 8.150 nan 0.000 0.448 206 C N 0.035 119.349 119.300 0.023 0.000 2.613 206 C HA 0.209 4.667 4.460 -0.003 0.000 0.273 206 C C 1.060 176.024 174.990 -0.042 0.000 1.304 206 C CA -0.536 58.483 59.018 0.002 0.000 1.702 206 C CB -1.691 26.071 27.740 0.036 0.000 1.792 206 C HN 0.357 nan 8.230 nan 0.000 0.588 207 R N 1.593 122.039 120.500 -0.089 0.000 2.419 207 R HA 0.111 4.449 4.340 -0.003 0.000 0.305 207 R C 0.139 176.339 176.300 -0.167 0.000 1.242 207 R CA -0.140 55.903 56.100 -0.094 0.000 1.105 207 R CB -0.165 30.089 30.300 -0.077 0.000 1.116 207 R HN 0.522 nan 8.270 nan 0.000 0.523 208 H N 5.488 124.410 119.070 -0.247 0.000 2.929 208 H HA 0.038 4.592 4.556 -0.004 0.000 0.317 208 H C -1.234 173.873 175.328 -0.369 0.000 1.031 208 H CA -1.678 54.149 56.048 -0.368 0.000 1.466 208 H CB 1.301 30.763 29.762 -0.501 0.000 1.482 208 H HN 0.362 nan 8.280 nan 0.000 0.561 209 P HA -0.249 nan 4.420 nan 0.000 0.219 209 P C 0.090 177.302 177.300 -0.147 0.000 1.161 209 P CA 1.797 64.699 63.100 -0.330 0.000 0.909 209 P CB 0.722 32.172 31.700 -0.417 0.000 0.793 210 N N -1.488 117.161 118.700 -0.084 0.000 2.648 210 N HA 0.136 4.874 4.740 -0.003 0.000 0.234 210 N C 0.564 176.134 175.510 0.100 0.000 1.034 210 N CA -0.063 53.029 53.050 0.069 0.000 1.205 210 N CB -0.827 37.839 38.487 0.299 0.000 1.573 210 N HN 0.299 nan 8.380 nan 0.000 0.615 211 W N 1.644 122.970 121.300 0.042 0.000 2.089 211 W HA 0.645 5.303 4.660 -0.003 0.000 0.362 211 W C -0.111 176.325 176.519 -0.138 0.000 1.362 211 W CA -1.035 56.266 57.345 -0.073 0.000 1.460 211 W CB 0.064 29.445 29.460 -0.132 0.000 1.204 211 W HN 0.035 nan 8.180 nan 0.000 0.657 212 S N 1.830 117.518 115.700 -0.020 0.000 2.593 212 S HA 0.868 5.336 4.470 -0.003 0.000 0.297 212 S C -0.349 174.235 174.600 -0.026 0.000 1.112 212 S CA -0.933 57.205 58.200 -0.104 0.000 1.043 212 S CB 1.348 64.542 63.200 -0.010 0.000 1.054 212 S HN 0.821 nan 8.310 nan 0.000 0.516 213 M N 0.147 119.707 119.600 -0.066 0.000 3.008 213 M HA 0.701 5.179 4.480 -0.003 0.000 0.271 213 M C 0.135 176.443 176.300 0.014 0.000 1.265 213 M CA -1.117 54.188 55.300 0.009 0.000 0.817 213 M CB 0.548 33.162 32.600 0.024 0.000 1.638 213 M HN 0.770 nan 8.290 nan 0.000 0.479 214 G N 0.485 109.306 108.800 0.034 0.000 2.670 214 G HA2 0.124 4.082 3.960 -0.003 0.000 0.233 214 G HA3 0.124 4.082 3.960 -0.003 0.000 0.233 214 G C 0.310 175.236 174.900 0.042 0.000 1.251 214 G CA -0.308 44.814 45.100 0.037 0.000 0.849 214 G HN 0.805 nan 8.290 nan 0.000 0.588 215 R N 0.515 121.042 120.500 0.045 0.000 2.075 215 R HA -0.084 4.254 4.340 -0.003 0.000 0.232 215 R C 2.439 178.792 176.300 0.088 0.000 1.126 215 R CA 1.421 57.557 56.100 0.060 0.000 0.963 215 R CB -0.193 30.138 30.300 0.052 0.000 0.858 215 R HN 0.539 nan 8.270 nan 0.000 0.435 216 K N 2.293 122.742 120.400 0.082 0.000 2.026 216 K HA -0.117 4.201 4.320 -0.003 0.000 0.208 216 K C 1.941 178.597 176.600 0.093 0.000 1.048 216 K CA 1.596 57.940 56.287 0.094 0.000 0.929 216 K CB -0.466 32.079 32.500 0.075 0.000 0.713 216 K HN 0.348 nan 8.250 nan 0.000 0.439 217 I N -1.692 118.927 120.570 0.081 0.000 2.830 217 I HA -0.040 4.128 4.170 -0.003 0.000 0.263 217 I C 1.495 177.670 176.117 0.096 0.000 1.230 217 I CA 0.930 62.282 61.300 0.086 0.000 1.480 217 I CB -0.257 37.794 38.000 0.085 0.000 1.095 217 I HN -0.033 nan 8.210 nan 0.000 0.455 218 S N 1.548 117.300 115.700 0.085 0.000 2.371 218 S HA -0.035 4.433 4.470 -0.003 0.000 0.224 218 S C 2.110 176.741 174.600 0.051 0.000 1.029 218 S CA 1.232 59.475 58.200 0.071 0.000 0.978 218 S CB -0.180 63.046 63.200 0.043 0.000 0.833 218 S HN 0.362 nan 8.310 nan 0.000 0.466 219 V N 2.450 122.429 119.914 0.109 0.000 2.407 219 V HA -0.157 3.961 4.120 -0.003 0.000 0.248 219 V C 1.906 178.077 176.094 0.128 0.000 1.055 219 V CA 1.654 64.053 62.300 0.166 0.000 1.049 219 V CB -0.684 31.295 31.823 0.260 0.000 0.662 219 V HN 0.347 nan 8.190 nan 0.000 0.455 220 D N -0.333 120.125 120.400 0.097 0.000 2.218 220 D HA -0.122 4.516 4.640 -0.003 0.000 0.204 220 D C 2.368 178.706 176.300 0.065 0.000 0.976 220 D CA 1.583 55.629 54.000 0.076 0.000 0.853 220 D CB -0.114 40.731 40.800 0.074 0.000 0.939 220 D HN 0.445 nan 8.370 nan 0.000 0.481 221 S N -0.443 115.286 115.700 0.048 0.000 2.414 221 S HA 0.021 4.489 4.470 -0.003 0.000 0.227 221 S C 1.903 176.476 174.600 -0.045 0.000 1.022 221 S CA 0.974 59.170 58.200 -0.007 0.000 0.958 221 S CB 0.069 63.250 63.200 -0.031 0.000 0.797 221 S HN 0.202 nan 8.310 nan 0.000 0.493 222 A N 0.637 123.446 122.820 -0.018 0.000 2.067 222 A HA 0.069 4.387 4.320 -0.003 0.000 0.217 222 A C 2.207 180.006 177.584 0.359 0.000 1.156 222 A CA 1.618 53.656 52.037 0.002 0.000 0.683 222 A CB -0.807 18.059 19.000 -0.223 0.000 0.808 222 A HN 0.711 nan 8.150 nan 0.000 0.455 223 T N -5.458 109.269 114.554 0.288 0.000 3.040 223 T HA 0.299 4.647 4.350 -0.003 0.000 0.250 223 T C 0.837 175.687 174.700 0.249 0.000 1.058 223 T CA 0.618 62.878 62.100 0.267 0.000 0.988 223 T CB -0.313 68.569 68.868 0.023 0.000 0.993 223 T HN 0.353 nan 8.240 nan 0.000 0.519 224 M N -0.915 118.754 119.600 0.115 0.000 2.899 224 M HA -0.220 4.258 4.480 -0.003 0.000 0.195 224 M C 1.085 177.393 176.300 0.014 0.000 0.603 224 M CA 0.800 56.084 55.300 -0.028 0.000 0.712 224 M CB -1.467 30.972 32.600 -0.268 0.000 2.569 224 M HN 0.422 nan 8.290 nan 0.000 0.406 225 M N 1.480 121.105 119.600 0.041 0.000 2.213 225 M HA -0.125 4.353 4.480 -0.003 0.000 0.263 225 M C 1.456 177.786 176.300 0.050 0.000 1.062 225 M CA 2.725 58.047 55.300 0.035 0.000 1.105 225 M CB -0.491 32.126 32.600 0.028 0.000 1.385 225 M HN 0.536 nan 8.290 nan 0.000 0.417 226 N N -1.218 117.514 118.700 0.055 0.000 2.166 226 N HA -0.216 4.522 4.740 -0.003 0.000 0.186 226 N C 1.649 177.204 175.510 0.076 0.000 1.019 226 N CA 0.993 54.085 53.050 0.071 0.000 0.856 226 N CB -0.330 38.203 38.487 0.077 0.000 0.993 226 N HN 0.143 nan 8.380 nan 0.000 0.426 227 K N 0.667 121.098 120.400 0.052 0.000 2.217 227 K HA 0.098 4.416 4.320 -0.003 0.000 0.202 227 K C 1.987 178.649 176.600 0.103 0.000 1.051 227 K CA 0.882 57.207 56.287 0.062 0.000 0.952 227 K CB -0.656 31.848 32.500 0.008 0.000 0.736 227 K HN 0.391 nan 8.250 nan 0.000 0.453 228 G N 0.409 109.251 108.800 0.070 0.000 2.394 228 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.214 228 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.214 228 G C 1.453 176.450 174.900 0.163 0.000 1.176 228 G CA 0.590 45.733 45.100 0.071 0.000 0.786 228 G HN 0.235 nan 8.290 nan 0.000 0.533 229 L N 0.251 121.559 121.223 0.142 0.000 2.046 229 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 229 L C 2.851 179.855 176.870 0.224 0.000 1.077 229 L CA 1.365 56.306 54.840 0.168 0.000 0.747 229 L CB -0.525 41.610 42.059 0.128 0.000 0.896 229 L HN 0.298 nan 8.230 nan 0.000 0.432 230 E N -0.808 119.529 120.200 0.228 0.000 2.153 230 E HA -0.254 4.094 4.350 -0.003 0.000 0.194 230 E C 1.970 178.789 176.600 0.364 0.000 0.988 230 E CA 1.221 57.813 56.400 0.320 0.000 0.811 230 E CB -0.172 29.609 29.700 0.135 0.000 0.746 230 E HN 0.464 nan 8.360 nan 0.000 0.466 231 Y N 1.360 121.739 120.300 0.131 0.000 2.114 231 Y HA -0.218 4.330 4.550 -0.003 0.000 0.284 231 Y C 1.975 177.858 175.900 -0.028 0.000 1.143 231 Y CA 1.544 59.673 58.100 0.048 0.000 1.135 231 Y CB -0.119 38.340 38.460 -0.000 0.000 0.980 231 Y HN -0.082 nan 8.280 nan 0.000 0.499 232 I N 0.427 121.142 120.570 0.241 0.000 2.163 232 I HA -0.337 3.831 4.170 -0.003 0.000 0.243 232 I C 2.196 178.408 176.117 0.159 0.000 1.085 232 I CA 1.996 63.422 61.300 0.209 0.000 1.347 232 I CB -0.476 37.775 38.000 0.418 0.000 1.044 232 I HN 0.340 nan 8.210 nan 0.000 0.408 233 E N 0.895 121.195 120.200 0.168 0.000 2.077 233 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 233 E C 2.348 178.858 176.600 -0.150 0.000 0.989 233 E CA 1.382 57.817 56.400 0.059 0.000 0.800 233 E CB -0.250 29.437 29.700 -0.021 0.000 0.746 233 E HN 0.522 nan 8.360 nan 0.000 0.452 234 A N 1.561 124.300 122.820 -0.135 0.000 1.883 234 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 234 A C 2.060 179.572 177.584 -0.121 0.000 1.186 234 A CA 1.321 53.321 52.037 -0.063 0.000 0.624 234 A CB -0.410 18.715 19.000 0.209 0.000 0.822 234 A HN 0.049 nan 8.150 nan 0.000 0.444 235 R N -1.390 118.891 120.500 -0.365 0.000 2.113 235 R HA -0.240 4.098 4.340 -0.003 0.000 0.244 235 R C 2.083 178.235 176.300 -0.248 0.000 1.142 235 R CA 1.997 57.779 56.100 -0.530 0.000 0.953 235 R CB -0.631 28.897 30.300 -1.287 0.000 0.860 235 R HN 0.818 nan 8.270 nan 0.000 0.438 236 W N 0.294 121.550 121.300 -0.074 0.000 2.378 236 W HA -0.159 4.497 4.660 -0.005 0.000 0.313 236 W C 2.195 178.640 176.519 -0.125 0.000 1.197 236 W CA -0.163 57.178 57.345 -0.008 0.000 1.304 236 W CB -0.508 28.964 29.460 0.020 0.000 1.148 236 W HN 0.066 nan 8.180 nan 0.000 0.494 237 L N -0.841 120.346 121.223 -0.059 0.000 2.131 237 L HA -0.095 4.243 4.340 -0.003 0.000 0.210 237 L C 1.193 177.758 176.870 -0.508 0.000 1.092 237 L CA 1.877 56.462 54.840 -0.425 0.000 0.759 237 L CB -0.680 40.851 42.059 -0.880 0.000 0.903 237 L HN -0.037 nan 8.230 nan 0.000 0.435 238 F N -1.538 118.413 119.950 0.001 0.000 2.654 238 F HA 0.280 4.805 4.527 -0.004 0.000 0.303 238 F C 0.993 176.771 175.800 -0.037 0.000 1.099 238 F CA -0.428 57.557 58.000 -0.025 0.000 1.270 238 F CB -0.247 38.720 39.000 -0.056 0.000 1.024 238 F HN 0.027 nan 8.300 nan 0.000 0.548 239 N N 1.833 120.597 118.700 0.107 0.000 2.725 239 N HA -0.220 4.518 4.740 -0.003 0.000 0.251 239 N C -0.533 174.984 175.510 0.012 0.000 1.031 239 N CA 0.591 53.684 53.050 0.071 0.000 0.720 239 N CB -0.821 37.718 38.487 0.087 0.000 0.930 239 N HN 0.388 nan 8.380 nan 0.000 0.543 240 A N -0.261 122.530 122.820 -0.048 0.000 2.312 240 A HA 0.757 5.075 4.320 -0.003 0.000 0.328 240 A C 0.517 177.988 177.584 -0.190 0.000 1.158 240 A CA -0.234 51.738 52.037 -0.108 0.000 0.821 240 A CB 1.208 20.137 19.000 -0.117 0.000 1.170 240 A HN 0.312 nan 8.150 nan 0.000 0.490 241 S N -0.074 115.543 115.700 -0.139 0.000 2.713 241 S HA 0.502 4.970 4.470 -0.003 0.000 0.277 241 S C 1.701 176.215 174.600 -0.144 0.000 1.168 241 S CA 0.036 58.162 58.200 -0.122 0.000 0.994 241 S CB 1.310 64.476 63.200 -0.056 0.000 1.054 241 S HN 1.170 nan 8.310 nan 0.000 0.555 242 A N 1.153 123.929 122.820 -0.072 0.000 1.933 242 A HA -0.072 4.246 4.320 -0.003 0.000 0.218 242 A C 2.082 179.674 177.584 0.014 0.000 1.175 242 A CA 1.873 53.910 52.037 0.001 0.000 0.628 242 A CB -1.000 18.037 19.000 0.062 0.000 0.814 242 A HN 0.812 nan 8.150 nan 0.000 0.444 243 S N -1.184 114.512 115.700 -0.006 0.000 2.607 243 S HA 0.008 4.476 4.470 -0.003 0.000 0.224 243 S C 1.288 175.871 174.600 -0.028 0.000 0.969 243 S CA 0.789 58.986 58.200 -0.005 0.000 0.927 243 S CB -0.105 63.092 63.200 -0.005 0.000 0.772 243 S HN 0.664 nan 8.310 nan 0.000 0.533 244 Q N 0.058 119.825 119.800 -0.055 0.000 2.219 244 Q HA 0.371 4.709 4.340 -0.003 0.000 0.209 244 Q C -0.557 175.387 176.000 -0.094 0.000 0.854 244 Q CA 0.048 55.803 55.803 -0.080 0.000 0.960 244 Q CB 0.395 29.077 28.738 -0.093 0.000 1.116 244 Q HN 0.467 nan 8.270 nan 0.000 0.500 245 M N 0.640 120.202 119.600 -0.064 0.000 2.383 245 M HA 0.432 4.910 4.480 -0.003 0.000 0.325 245 M C -0.906 175.430 176.300 0.060 0.000 1.092 245 M CA -0.101 55.177 55.300 -0.037 0.000 0.961 245 M CB 1.971 34.504 32.600 -0.111 0.000 1.672 245 M HN -0.051 nan 8.290 nan 0.000 0.438 246 E N 1.437 121.671 120.200 0.056 0.000 2.292 246 E HA 0.604 4.952 4.350 -0.003 0.000 0.272 246 E C -1.431 175.221 176.600 0.087 0.000 0.881 246 E CA -0.724 55.714 56.400 0.063 0.000 0.754 246 E CB 3.246 32.948 29.700 0.003 0.000 1.201 246 E HN 0.348 nan 8.360 nan 0.000 0.425 247 V N 3.438 123.410 119.914 0.096 0.000 2.417 247 V HA 0.460 4.578 4.120 -0.003 0.000 0.291 247 V C -0.807 175.321 176.094 0.058 0.000 1.024 247 V CA -0.744 61.610 62.300 0.091 0.000 0.861 247 V CB 1.398 33.278 31.823 0.096 0.000 0.985 247 V HN 0.459 nan 8.190 nan 0.000 0.436 248 L N 5.694 126.958 121.223 0.068 0.000 2.410 248 L HA 0.630 4.968 4.340 -0.003 0.000 0.270 248 L C -0.538 176.415 176.870 0.137 0.000 0.983 248 L CA -0.119 54.776 54.840 0.092 0.000 0.822 248 L CB 1.859 43.969 42.059 0.085 0.000 1.285 248 L HN 0.526 nan 8.230 nan 0.000 0.409 249 I N 3.961 124.611 120.570 0.133 0.000 2.441 249 I HA 0.184 4.352 4.170 -0.003 0.000 0.287 249 I C -0.801 175.458 176.117 0.236 0.000 1.049 249 I CA -0.234 61.139 61.300 0.122 0.000 1.381 249 I CB 0.643 38.681 38.000 0.063 0.000 1.409 249 I HN 0.660 nan 8.210 nan 0.000 0.523 250 H N 8.326 127.442 119.070 0.076 0.000 2.808 250 H HA 0.329 4.883 4.556 -0.004 0.000 0.268 250 H C -2.408 172.902 175.328 -0.030 0.000 1.306 250 H CA -2.056 53.988 56.048 -0.006 0.000 1.565 250 H CB 1.242 31.073 29.762 0.115 0.000 1.632 250 H HN 0.217 nan 8.280 nan 0.000 0.525 251 P HA -0.222 nan 4.420 nan 0.000 0.218 251 P C 0.971 178.076 177.300 -0.324 0.000 1.152 251 P CA 1.442 64.397 63.100 -0.241 0.000 0.857 251 P CB 0.451 32.049 31.700 -0.169 0.000 0.787 252 Q N -1.496 117.950 119.800 -0.589 0.000 2.311 252 Q HA 0.067 4.405 4.340 -0.003 0.000 0.203 252 Q C 0.983 176.837 176.000 -0.244 0.000 0.954 252 Q CA 0.744 56.306 55.803 -0.403 0.000 0.885 252 Q CB -0.750 27.782 28.738 -0.344 0.000 0.963 252 Q HN 0.019 nan 8.270 nan 0.000 0.471 253 S N -1.240 114.229 115.700 -0.384 0.000 3.587 253 S HA -0.157 4.311 4.470 -0.003 0.000 0.337 253 S C 0.891 175.654 174.600 0.271 0.000 1.119 253 S CA 0.523 58.840 58.200 0.195 0.000 0.976 253 S CB -1.726 61.752 63.200 0.463 0.000 0.922 253 S HN 0.257 nan 8.310 nan 0.000 0.503 254 V N -0.036 120.056 119.914 0.296 0.000 2.500 254 V HA 0.128 4.246 4.120 -0.003 0.000 0.243 254 V C 1.161 177.203 176.094 -0.086 0.000 1.039 254 V CA 1.189 63.550 62.300 0.103 0.000 1.053 254 V CB -0.043 31.835 31.823 0.093 0.000 0.695 254 V HN 0.597 nan 8.190 nan 0.000 0.463 255 I N 0.449 121.088 120.570 0.116 0.000 2.441 255 I HA 0.156 4.324 4.170 -0.003 0.000 0.287 255 I C 1.158 177.296 176.117 0.035 0.000 1.049 255 I CA -0.169 61.075 61.300 -0.094 0.000 1.381 255 I CB 0.932 38.834 38.000 -0.163 0.000 1.409 255 I HN 0.279 nan 8.210 nan 0.000 0.523 256 H N 3.277 122.388 119.070 0.068 0.000 2.562 256 H HA 0.354 4.908 4.556 -0.003 0.000 0.267 256 H C 0.126 175.477 175.328 0.039 0.000 0.959 256 H CA -0.060 56.019 56.048 0.052 0.000 1.204 256 H CB 0.658 30.420 29.762 -0.001 0.000 1.430 256 H HN 0.583 nan 8.280 nan 0.000 0.545 257 S N -0.962 114.807 115.700 0.116 0.000 2.732 257 S HA 0.310 4.778 4.470 -0.003 0.000 0.276 257 S C -1.185 173.414 174.600 -0.002 0.000 0.917 257 S CA -0.762 57.469 58.200 0.052 0.000 0.985 257 S CB 0.667 63.894 63.200 0.045 0.000 1.244 257 S HN 0.128 nan 8.310 nan 0.000 0.458 258 M N 0.962 120.535 119.600 -0.044 0.000 2.716 258 M HA 0.762 5.240 4.480 -0.003 0.000 0.278 258 M C -1.527 174.699 176.300 -0.123 0.000 1.281 258 M CA -0.932 54.325 55.300 -0.072 0.000 0.814 258 M CB 1.973 34.523 32.600 -0.084 0.000 1.719 258 M HN 0.346 nan 8.290 nan 0.000 0.457 259 V N 0.987 120.823 119.914 -0.129 0.000 2.623 259 V HA 0.497 4.615 4.120 -0.003 0.000 0.304 259 V C -0.827 175.128 176.094 -0.232 0.000 1.054 259 V CA -0.641 61.511 62.300 -0.246 0.000 0.882 259 V CB 2.142 33.759 31.823 -0.344 0.000 1.002 259 V HN 0.734 nan 8.190 nan 0.000 0.424 260 R N 2.971 123.308 120.500 -0.272 0.000 2.349 260 R HA 0.581 4.918 4.340 -0.003 0.000 0.299 260 R C -1.597 174.534 176.300 -0.281 0.000 1.027 260 R CA -0.305 55.693 56.100 -0.169 0.000 0.958 260 R CB 1.001 31.226 30.300 -0.125 0.000 1.047 260 R HN 0.664 nan 8.270 nan 0.000 0.468 261 Y N 1.113 121.374 120.300 -0.065 0.000 2.528 261 Y HA 0.096 4.644 4.550 -0.003 0.000 0.335 261 Y C 1.511 177.384 175.900 -0.046 0.000 1.093 261 Y CA -0.439 57.627 58.100 -0.056 0.000 1.134 261 Y CB 1.640 40.068 38.460 -0.053 0.000 1.253 261 Y HN 0.598 nan 8.280 nan 0.000 0.478 262 Q N 0.614 120.499 119.800 0.142 0.000 2.133 262 Q HA -0.252 4.086 4.340 -0.003 0.000 0.208 262 Q C 0.826 176.855 176.000 0.049 0.000 0.991 262 Q CA 2.234 58.076 55.803 0.066 0.000 0.867 262 Q CB -0.096 28.677 28.738 0.057 0.000 0.911 262 Q HN 0.887 nan 8.270 nan 0.000 0.417 263 D N -2.421 118.013 120.400 0.056 0.000 2.336 263 D HA 0.052 4.690 4.640 -0.003 0.000 0.229 263 D C 1.026 177.335 176.300 0.017 0.000 1.061 263 D CA 0.915 54.928 54.000 0.021 0.000 0.875 263 D CB 0.192 40.991 40.800 -0.001 0.000 0.904 263 D HN 0.410 nan 8.370 nan 0.000 0.525 264 G N -0.677 108.143 108.800 0.033 0.000 2.254 264 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.225 264 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.225 264 G C 0.495 175.411 174.900 0.027 0.000 1.003 264 G CA 0.035 45.146 45.100 0.017 0.000 0.622 264 G HN 0.405 nan 8.290 nan 0.000 0.507 265 S N -0.092 115.633 115.700 0.042 0.000 2.558 265 S HA 0.437 4.905 4.470 -0.003 0.000 0.288 265 S C 0.213 174.888 174.600 0.125 0.000 1.318 265 S CA 0.410 58.634 58.200 0.041 0.000 1.056 265 S CB 1.920 65.098 63.200 -0.037 0.000 0.853 265 S HN 0.933 nan 8.310 nan 0.000 0.505 266 V N 4.538 124.496 119.914 0.073 0.000 2.525 266 V HA 0.375 4.493 4.120 -0.003 0.000 0.299 266 V C -0.412 175.722 176.094 0.066 0.000 1.034 266 V CA -0.545 61.797 62.300 0.070 0.000 0.863 266 V CB 1.367 33.174 31.823 -0.026 0.000 0.999 266 V HN 0.691 nan 8.190 nan 0.000 0.423 267 L N 4.392 125.694 121.223 0.132 0.000 2.309 267 L HA 0.917 5.255 4.340 -0.003 0.000 0.282 267 L C 0.235 177.125 176.870 0.034 0.000 1.036 267 L CA -0.309 54.582 54.840 0.086 0.000 0.806 267 L CB 1.774 43.927 42.059 0.155 0.000 1.220 267 L HN 0.753 nan 8.230 nan 0.000 0.429 268 A N 3.091 125.919 122.820 0.013 0.000 2.469 268 A HA 0.661 4.979 4.320 -0.003 0.000 0.299 268 A C -1.391 176.197 177.584 0.007 0.000 1.098 268 A CA -0.543 51.492 52.037 -0.002 0.000 0.737 268 A CB 2.260 21.250 19.000 -0.018 0.000 1.312 268 A HN 0.571 nan 8.150 nan 0.000 0.414 269 Q N 0.843 120.644 119.800 0.002 0.000 2.337 269 Q HA 0.676 5.014 4.340 -0.003 0.000 0.266 269 Q C -2.049 173.904 176.000 -0.079 0.000 1.023 269 Q CA -0.425 55.380 55.803 0.003 0.000 0.829 269 Q CB 1.487 30.244 28.738 0.032 0.000 1.306 269 Q HN 0.622 nan 8.270 nan 0.000 0.449 270 L N 1.300 122.464 121.223 -0.098 0.000 2.309 270 L HA 0.962 5.300 4.340 -0.003 0.000 0.261 270 L C 0.300 177.036 176.870 -0.223 0.000 1.021 270 L CA -0.316 54.366 54.840 -0.264 0.000 0.823 270 L CB 2.269 44.291 42.059 -0.063 0.000 1.366 270 L HN 0.826 nan 8.230 nan 0.000 0.423 271 G N -0.659 107.951 108.800 -0.317 0.000 2.317 271 G HA2 0.312 4.270 3.960 -0.003 0.000 0.293 271 G HA3 0.312 4.270 3.960 -0.003 0.000 0.293 271 G C -1.628 173.285 174.900 0.021 0.000 1.287 271 G CA -0.753 44.311 45.100 -0.060 0.000 0.850 271 G HN 0.307 nan 8.290 nan 0.000 0.515 272 E N 0.476 120.696 120.200 0.033 0.000 2.345 272 E HA 0.317 4.665 4.350 -0.003 0.000 0.259 272 E C -1.635 174.942 176.600 -0.038 0.000 1.117 272 E CA -1.388 55.008 56.400 -0.008 0.000 0.913 272 E CB 1.382 31.060 29.700 -0.037 0.000 1.057 272 E HN 0.287 nan 8.360 nan 0.000 0.432 273 P HA 0.069 nan 4.420 nan 0.000 0.249 273 P C -0.422 176.626 177.300 -0.420 0.000 1.593 273 P CA 0.116 62.943 63.100 -0.455 0.000 0.896 273 P CB 0.130 31.483 31.700 -0.579 0.000 1.581 274 D N 0.869 121.125 120.400 -0.240 0.000 2.313 274 D HA 0.124 4.762 4.640 -0.003 0.000 0.239 274 D C 1.373 177.565 176.300 -0.180 0.000 1.142 274 D CA -0.354 53.539 54.000 -0.178 0.000 0.847 274 D CB 1.040 41.781 40.800 -0.097 0.000 1.082 274 D HN -0.191 nan 8.370 nan 0.000 0.480 275 M N 3.249 122.740 119.600 -0.182 0.000 2.346 275 M HA -0.106 4.372 4.480 -0.003 0.000 0.263 275 M C 1.743 177.983 176.300 -0.100 0.000 1.064 275 M CA 1.004 56.212 55.300 -0.153 0.000 1.083 275 M CB -0.564 31.958 32.600 -0.130 0.000 1.399 275 M HN 0.413 nan 8.290 nan 0.000 0.435 276 R N -0.950 119.503 120.500 -0.079 0.000 2.159 276 R HA -0.108 4.230 4.340 -0.003 0.000 0.237 276 R C 2.103 178.375 176.300 -0.046 0.000 1.131 276 R CA 1.622 57.688 56.100 -0.056 0.000 0.982 276 R CB -0.492 29.784 30.300 -0.039 0.000 0.868 276 R HN 0.367 nan 8.270 nan 0.000 0.453 277 T N 1.299 115.827 114.554 -0.044 0.000 2.668 277 T HA -0.073 4.275 4.350 -0.003 0.000 0.262 277 T C -1.048 173.671 174.700 0.032 0.000 1.045 277 T CA 1.346 63.444 62.100 -0.004 0.000 1.152 277 T CB -0.874 67.993 68.868 -0.001 0.000 0.864 277 T HN 0.249 nan 8.240 nan 0.000 0.419 278 P HA 0.015 nan 4.420 nan 0.000 0.217 278 P C 1.582 178.915 177.300 0.056 0.000 1.150 278 P CA 1.063 64.181 63.100 0.030 0.000 0.832 278 P CB -0.240 31.434 31.700 -0.043 0.000 0.787 279 I N 0.364 120.928 120.570 -0.010 0.000 2.163 279 I HA -0.254 3.914 4.170 -0.003 0.000 0.243 279 I C 2.635 178.729 176.117 -0.039 0.000 1.085 279 I CA 1.718 62.994 61.300 -0.041 0.000 1.347 279 I CB -0.895 37.059 38.000 -0.076 0.000 1.044 279 I HN -0.081 nan 8.210 nan 0.000 0.408 280 A N -0.078 122.728 122.820 -0.023 0.000 1.972 280 A HA -0.302 4.016 4.320 -0.003 0.000 0.219 280 A C 2.144 179.759 177.584 0.051 0.000 1.169 280 A CA 2.115 54.138 52.037 -0.022 0.000 0.635 280 A CB -1.002 17.991 19.000 -0.011 0.000 0.810 280 A HN 0.595 nan 8.150 nan 0.000 0.446 281 H N 0.709 119.800 119.070 0.036 0.000 2.293 281 H HA -0.143 4.411 4.556 -0.003 0.000 0.300 281 H C 2.374 177.776 175.328 0.123 0.000 1.082 281 H CA 3.140 59.248 56.048 0.100 0.000 1.308 281 H CB -0.435 29.383 29.762 0.095 0.000 1.375 281 H HN 0.494 nan 8.280 nan 0.000 0.495 282 T N -1.640 112.901 114.554 -0.022 0.000 2.746 282 T HA -0.202 4.146 4.350 -0.003 0.000 0.267 282 T C 2.197 176.893 174.700 -0.007 0.000 1.039 282 T CA 1.720 63.764 62.100 -0.094 0.000 1.142 282 T CB -0.445 68.372 68.868 -0.086 0.000 0.866 282 T HN 0.358 nan 8.240 nan 0.000 0.444 283 M N 1.335 120.935 119.600 0.001 0.000 2.108 283 M HA 0.061 4.539 4.480 -0.003 0.000 0.261 283 M C 2.838 179.330 176.300 0.320 0.000 1.066 283 M CA 1.941 57.290 55.300 0.081 0.000 1.107 283 M CB -0.441 32.011 32.600 -0.246 0.000 1.356 283 M HN 0.503 nan 8.290 nan 0.000 0.406 284 A N -1.119 121.849 122.820 0.246 0.000 2.132 284 A HA -0.056 4.262 4.320 -0.003 0.000 0.213 284 A C 0.505 178.181 177.584 0.152 0.000 1.154 284 A CA -0.335 51.852 52.037 0.251 0.000 0.753 284 A CB -0.641 18.474 19.000 0.192 0.000 0.826 284 A HN 0.621 nan 8.150 nan 0.000 0.469 285 W N 2.437 123.676 121.300 -0.102 0.000 2.480 285 W HA 0.040 4.698 4.660 -0.002 0.000 0.337 285 W C -1.487 175.026 176.519 -0.009 0.000 1.201 285 W CA -0.065 57.212 57.345 -0.113 0.000 1.309 285 W CB 0.679 30.027 29.460 -0.186 0.000 1.168 285 W HN 0.144 nan 8.180 nan 0.000 0.566 286 P HA -0.042 nan 4.420 nan 0.000 0.253 286 P C -0.321 176.804 177.300 -0.291 0.000 1.260 286 P CA 0.728 63.216 63.100 -1.020 0.000 0.800 286 P CB 0.187 31.264 31.700 -1.039 0.000 1.162 287 N N 0.434 119.056 118.700 -0.131 0.000 2.776 287 N HA 0.357 5.095 4.740 -0.003 0.000 0.319 287 N C 0.215 175.755 175.510 0.049 0.000 1.316 287 N CA -0.471 52.568 53.050 -0.019 0.000 0.890 287 N CB 1.111 39.594 38.487 -0.007 0.000 1.165 287 N HN -0.129 nan 8.380 nan 0.000 0.596 288 R N 0.096 120.637 120.500 0.069 0.000 2.867 288 R HA 0.660 4.998 4.340 -0.003 0.000 0.268 288 R C -0.770 175.573 176.300 0.072 0.000 1.014 288 R CA -0.761 55.391 56.100 0.087 0.000 0.946 288 R CB 1.270 31.626 30.300 0.094 0.000 1.208 288 R HN 0.478 nan 8.270 nan 0.000 0.477 289 V N -1.541 118.409 119.914 0.059 0.000 3.188 289 V HA 0.534 4.652 4.120 -0.003 0.000 0.305 289 V C -0.444 175.642 176.094 -0.013 0.000 1.232 289 V CA -1.294 61.010 62.300 0.007 0.000 1.043 289 V CB 2.192 34.023 31.823 0.014 0.000 1.068 289 V HN 0.720 nan 8.190 nan 0.000 0.439 290 N N 1.393 120.063 118.700 -0.050 0.000 2.492 290 N HA 0.311 5.049 4.740 -0.003 0.000 0.262 290 N C 0.901 176.314 175.510 -0.162 0.000 1.202 290 N CA 0.728 53.721 53.050 -0.095 0.000 0.926 290 N CB 1.568 39.996 38.487 -0.099 0.000 1.078 290 N HN 1.025 nan 8.380 nan 0.000 0.454 291 S N 1.565 117.143 115.700 -0.202 0.000 2.526 291 S HA 0.288 4.756 4.470 -0.003 0.000 0.220 291 S C 1.330 175.702 174.600 -0.381 0.000 1.017 291 S CA 0.266 58.337 58.200 -0.215 0.000 0.930 291 S CB 0.026 63.170 63.200 -0.093 0.000 0.856 291 S HN 0.951 nan 8.310 nan 0.000 0.497 292 G N 0.905 109.407 108.800 -0.497 0.000 2.217 292 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.246 292 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.246 292 G C 0.050 174.874 174.900 -0.126 0.000 0.990 292 G CA -0.025 44.832 45.100 -0.405 0.000 0.627 292 G HN 0.740 nan 8.290 nan 0.000 0.522 293 V N 2.726 122.577 119.914 -0.105 0.000 2.555 293 V HA 0.383 4.501 4.120 -0.003 0.000 0.286 293 V C 0.799 176.870 176.094 -0.039 0.000 1.044 293 V CA -0.603 61.665 62.300 -0.053 0.000 1.026 293 V CB 1.430 33.227 31.823 -0.044 0.000 0.981 293 V HN 0.222 nan 8.190 nan 0.000 0.480 294 K N 5.913 126.299 120.400 -0.023 0.000 2.295 294 K HA 0.290 4.608 4.320 -0.003 0.000 0.270 294 K C -2.112 174.482 176.600 -0.009 0.000 1.011 294 K CA -1.777 54.503 56.287 -0.012 0.000 0.953 294 K CB 0.321 32.818 32.500 -0.006 0.000 0.956 294 K HN 0.472 nan 8.250 nan 0.000 0.477 295 P HA -0.018 nan 4.420 nan 0.000 0.267 295 P C -0.140 177.157 177.300 -0.004 0.000 1.205 295 P CA -0.534 62.575 63.100 0.016 0.000 0.765 295 P CB 0.453 32.175 31.700 0.036 0.000 0.828 296 L N 3.413 124.618 121.223 -0.031 0.000 2.534 296 L HA 0.074 4.412 4.340 -0.003 0.000 0.271 296 L C 0.235 177.023 176.870 -0.135 0.000 1.178 296 L CA 0.598 55.350 54.840 -0.147 0.000 0.907 296 L CB -0.582 41.306 42.059 -0.285 0.000 1.164 296 L HN 0.282 nan 8.230 nan 0.000 0.482 297 D N 4.361 124.682 120.400 -0.132 0.000 2.428 297 D HA 0.077 4.715 4.640 -0.003 0.000 0.221 297 D C 0.721 176.971 176.300 -0.082 0.000 1.123 297 D CA -0.124 53.856 54.000 -0.032 0.000 0.869 297 D CB 0.266 41.063 40.800 -0.006 0.000 1.032 297 D HN 0.478 nan 8.370 nan 0.000 0.506 298 F N 1.353 121.309 119.950 0.011 0.000 2.546 298 F HA -0.072 4.452 4.527 -0.003 0.000 0.298 298 F C 2.350 178.157 175.800 0.012 0.000 1.120 298 F CA 0.325 58.332 58.000 0.011 0.000 1.456 298 F CB 0.026 39.032 39.000 0.010 0.000 1.088 298 F HN 0.449 nan 8.300 nan 0.000 0.572 299 C N -0.461 118.929 119.300 0.150 0.000 2.697 299 C HA 0.080 4.538 4.460 -0.003 0.000 0.267 299 C C 1.463 176.483 174.990 0.050 0.000 1.278 299 C CA 0.061 59.135 59.018 0.094 0.000 1.708 299 C CB -1.254 26.532 27.740 0.077 0.000 1.860 299 C HN 0.239 nan 8.230 nan 0.000 0.589 300 K N 0.225 120.640 120.400 0.025 0.000 2.934 300 K HA 0.327 4.645 4.320 -0.003 0.000 0.210 300 K C -0.891 175.700 176.600 -0.015 0.000 1.122 300 K CA -0.233 56.057 56.287 0.004 0.000 1.033 300 K CB 0.472 32.971 32.500 -0.002 0.000 0.779 300 K HN 0.111 nan 8.250 nan 0.000 0.459 301 L N 0.275 121.492 121.223 -0.009 0.000 2.322 301 L HA 0.411 4.749 4.340 -0.003 0.000 0.269 301 L C 0.217 177.085 176.870 -0.003 0.000 1.012 301 L CA -0.402 54.424 54.840 -0.023 0.000 0.815 301 L CB 1.909 43.946 42.059 -0.038 0.000 1.295 301 L HN -0.018 nan 8.230 nan 0.000 0.438 302 S N 0.648 116.340 115.700 -0.013 0.000 2.610 302 S HA 0.665 5.133 4.470 -0.003 0.000 0.273 302 S C -0.053 174.542 174.600 -0.009 0.000 1.274 302 S CA -0.563 57.629 58.200 -0.014 0.000 1.023 302 S CB 1.247 64.428 63.200 -0.032 0.000 0.962 302 S HN 0.768 nan 8.310 nan 0.000 0.523 303 A N 2.496 125.312 122.820 -0.006 0.000 2.567 303 A HA 0.228 4.546 4.320 -0.003 0.000 0.240 303 A C 0.018 177.586 177.584 -0.026 0.000 1.053 303 A CA -0.006 52.031 52.037 0.000 0.000 0.755 303 A CB -0.479 18.521 19.000 -0.000 0.000 0.978 303 A HN 0.776 nan 8.150 nan 0.000 0.507 304 L N 3.483 124.700 121.223 -0.010 0.000 2.313 304 L HA 0.395 4.733 4.340 -0.003 0.000 0.282 304 L C 0.890 177.625 176.870 -0.224 0.000 1.092 304 L CA -0.215 54.588 54.840 -0.061 0.000 0.831 304 L CB 0.564 42.643 42.059 0.034 0.000 1.159 304 L HN 0.940 nan 8.230 nan 0.000 0.442 305 T N -0.732 113.604 114.554 -0.364 0.000 2.926 305 T HA 0.788 5.136 4.350 -0.003 0.000 0.289 305 T C -0.634 173.647 174.700 -0.699 0.000 1.054 305 T CA -0.653 61.218 62.100 -0.381 0.000 1.015 305 T CB 2.000 70.786 68.868 -0.135 0.000 1.167 305 T HN 0.171 nan 8.240 nan 0.000 0.526 306 F N -0.500 119.517 119.950 0.113 0.000 2.643 306 F HA 0.891 5.416 4.527 -0.004 0.000 0.314 306 F C 0.102 175.938 175.800 0.060 0.000 1.096 306 F CA -0.797 57.262 58.000 0.099 0.000 0.953 306 F CB 2.166 41.201 39.000 0.057 0.000 1.345 306 F HN 1.129 nan 8.300 nan 0.000 0.468 307 A N 0.347 123.319 122.820 0.253 0.000 2.586 307 A HA 0.815 5.133 4.320 -0.003 0.000 0.291 307 A C -1.913 175.735 177.584 0.106 0.000 1.062 307 A CA -0.454 51.667 52.037 0.140 0.000 0.666 307 A CB 0.622 19.682 19.000 0.101 0.000 1.281 307 A HN 1.363 nan 8.150 nan 0.000 0.421 308 A N 1.192 124.047 122.820 0.057 0.000 2.309 308 A HA 0.763 5.081 4.320 -0.003 0.000 0.298 308 A C -2.562 175.029 177.584 0.011 0.000 1.165 308 A CA -1.412 50.634 52.037 0.015 0.000 0.821 308 A CB -0.407 18.577 19.000 -0.027 0.000 1.102 308 A HN 0.496 nan 8.150 nan 0.000 0.500 309 P HA 0.176 nan 4.420 nan 0.000 0.271 309 P C -0.958 176.330 177.300 -0.019 0.000 1.226 309 P CA 0.067 63.200 63.100 0.054 0.000 0.765 309 P CB 0.600 32.314 31.700 0.023 0.000 0.835 310 D N 2.131 122.618 120.400 0.145 0.000 2.316 310 D HA 0.041 4.679 4.640 -0.003 0.000 0.245 310 D C 0.492 176.878 176.300 0.143 0.000 1.171 310 D CA -0.216 53.795 54.000 0.019 0.000 0.856 310 D CB 0.274 41.089 40.800 0.024 0.000 1.090 310 D HN 0.399 nan 8.370 nan 0.000 0.476 311 Y N 1.620 121.973 120.300 0.089 0.000 2.403 311 Y HA -0.151 4.399 4.550 -0.001 0.000 0.291 311 Y C 1.569 177.481 175.900 0.020 0.000 1.143 311 Y CA 0.122 58.262 58.100 0.067 0.000 1.257 311 Y CB 0.376 38.854 38.460 0.030 0.000 0.984 311 Y HN 0.411 nan 8.280 nan 0.000 0.550 312 D N -0.094 120.382 120.400 0.127 0.000 2.277 312 D HA -0.104 4.534 4.640 -0.003 0.000 0.208 312 D C 1.997 178.278 176.300 -0.032 0.000 0.962 312 D CA 0.810 54.834 54.000 0.039 0.000 0.865 312 D CB -0.130 40.677 40.800 0.011 0.000 0.939 312 D HN 0.344 nan 8.370 nan 0.000 0.510 313 R N -0.429 120.011 120.500 -0.100 0.000 2.189 313 R HA -0.019 4.319 4.340 -0.003 0.000 0.203 313 R C 0.130 176.122 176.300 -0.512 0.000 1.012 313 R CA 0.440 56.326 56.100 -0.355 0.000 1.015 313 R CB 0.337 30.308 30.300 -0.548 0.000 0.938 313 R HN 0.112 nan 8.270 nan 0.000 0.472 314 Y N 0.213 120.579 120.300 0.109 0.000 2.470 314 Y HA 0.335 4.883 4.550 -0.004 0.000 0.352 314 Y C -1.870 174.068 175.900 0.063 0.000 0.967 314 Y CA -2.066 56.090 58.100 0.093 0.000 1.121 314 Y CB 1.586 40.116 38.460 0.116 0.000 1.149 314 Y HN 0.079 nan 8.280 nan 0.000 0.641 315 P HA -0.201 nan 4.420 nan 0.000 0.218 315 P C 1.262 178.544 177.300 -0.030 0.000 1.148 315 P CA 1.429 64.537 63.100 0.015 0.000 0.822 315 P CB 0.341 32.027 31.700 -0.024 0.000 0.784 316 C N -0.710 118.589 119.300 -0.002 0.000 2.413 316 C HA -0.098 4.360 4.460 -0.003 0.000 0.277 316 C C 2.810 177.777 174.990 -0.039 0.000 1.265 316 C CA 0.547 59.550 59.018 -0.024 0.000 1.752 316 C CB -2.047 25.687 27.740 -0.010 0.000 1.998 316 C HN 0.191 nan 8.230 nan 0.000 0.489 317 L N 1.631 122.850 121.223 -0.008 0.000 2.046 317 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 317 L C 2.420 179.146 176.870 -0.239 0.000 1.077 317 L CA 2.011 56.813 54.840 -0.065 0.000 0.747 317 L CB -0.821 41.263 42.059 0.041 0.000 0.896 317 L HN 0.309 nan 8.230 nan 0.000 0.432 318 K N -1.103 119.076 120.400 -0.369 0.000 2.103 318 K HA -0.158 4.160 4.320 -0.003 0.000 0.204 318 K C 2.112 178.515 176.600 -0.327 0.000 1.052 318 K CA 1.238 57.154 56.287 -0.618 0.000 0.945 318 K CB -0.232 31.770 32.500 -0.830 0.000 0.722 318 K HN 0.282 nan 8.250 nan 0.000 0.443 319 L N 1.292 122.393 121.223 -0.203 0.000 2.042 319 L HA -0.119 4.219 4.340 -0.003 0.000 0.210 319 L C 2.163 178.983 176.870 -0.083 0.000 1.076 319 L CA 2.115 56.884 54.840 -0.118 0.000 0.749 319 L CB -0.884 41.128 42.059 -0.079 0.000 0.893 319 L HN 0.253 nan 8.230 nan 0.000 0.432 320 A N -0.895 121.873 122.820 -0.086 0.000 1.873 320 A HA -0.221 4.097 4.320 -0.003 0.000 0.215 320 A C 2.252 179.833 177.584 -0.006 0.000 1.186 320 A CA 2.011 54.037 52.037 -0.018 0.000 0.616 320 A CB -0.497 18.501 19.000 -0.004 0.000 0.823 320 A HN 0.509 nan 8.150 nan 0.000 0.442 321 M N -0.588 118.895 119.600 -0.195 0.000 2.108 321 M HA -0.197 4.281 4.480 -0.003 0.000 0.261 321 M C 2.012 178.315 176.300 0.005 0.000 1.066 321 M CA 1.880 57.045 55.300 -0.224 0.000 1.107 321 M CB -0.573 31.719 32.600 -0.514 0.000 1.356 321 M HN 0.474 nan 8.290 nan 0.000 0.406 322 E N 0.591 120.758 120.200 -0.055 0.000 2.077 322 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 322 E C 2.175 178.797 176.600 0.036 0.000 0.989 322 E CA 1.302 57.693 56.400 -0.014 0.000 0.800 322 E CB -0.248 29.419 29.700 -0.055 0.000 0.746 322 E HN 0.539 nan 8.360 nan 0.000 0.452 323 A N 1.049 123.895 122.820 0.044 0.000 1.933 323 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 323 A C 1.970 179.602 177.584 0.081 0.000 1.175 323 A CA 0.986 53.054 52.037 0.052 0.000 0.628 323 A CB -0.740 18.292 19.000 0.053 0.000 0.814 323 A HN 0.316 nan 8.150 nan 0.000 0.444 324 F N 0.713 120.688 119.950 0.040 0.000 2.126 324 F HA -0.191 4.334 4.527 -0.003 0.000 0.299 324 F C 2.135 177.936 175.800 0.002 0.000 1.096 324 F CA 2.240 60.265 58.000 0.041 0.000 1.255 324 F CB -0.101 38.947 39.000 0.079 0.000 0.997 324 F HN 0.267 nan 8.300 nan 0.000 0.479 325 E N -0.165 120.138 120.200 0.171 0.000 2.268 325 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 325 E C 1.989 178.574 176.600 -0.025 0.000 0.995 325 E CA 0.816 57.263 56.400 0.077 0.000 0.836 325 E CB -0.179 29.582 29.700 0.101 0.000 0.763 325 E HN 0.412 nan 8.360 nan 0.000 0.491 326 Q N -0.834 118.948 119.800 -0.029 0.000 2.245 326 Q HA 0.171 4.509 4.340 -0.003 0.000 0.201 326 Q C 0.318 176.279 176.000 -0.065 0.000 0.955 326 Q CA 0.913 56.695 55.803 -0.036 0.000 0.870 326 Q CB 0.582 29.309 28.738 -0.017 0.000 0.945 326 Q HN 0.227 nan 8.270 nan 0.000 0.461 327 G N -1.486 107.241 108.800 -0.122 0.000 2.355 327 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.619 327 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.619 327 G C -0.455 174.399 174.900 -0.076 0.000 1.337 327 G CA -0.205 44.827 45.100 -0.114 0.000 0.993 327 G HN 0.092 nan 8.290 nan 0.000 0.599 328 Q N -0.279 119.506 119.800 -0.025 0.000 2.224 328 Q HA 0.029 4.367 4.340 -0.003 0.000 0.203 328 Q C 2.973 178.963 176.000 -0.016 0.000 0.970 328 Q CA 1.981 57.785 55.803 0.001 0.000 0.865 328 Q CB -0.108 28.619 28.738 -0.018 0.000 0.922 328 Q HN 0.919 nan 8.270 nan 0.000 0.445 329 A N 1.184 123.991 122.820 -0.021 0.000 1.933 329 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 329 A C 2.279 179.856 177.584 -0.012 0.000 1.175 329 A CA 1.557 53.583 52.037 -0.019 0.000 0.628 329 A CB -0.663 18.326 19.000 -0.018 0.000 0.814 329 A HN 0.393 nan 8.150 nan 0.000 0.444 330 A N -0.181 122.632 122.820 -0.011 0.000 1.873 330 A HA -0.071 4.247 4.320 -0.003 0.000 0.215 330 A C 2.475 180.068 177.584 0.014 0.000 1.186 330 A CA 2.517 54.553 52.037 -0.002 0.000 0.616 330 A CB -1.461 17.536 19.000 -0.006 0.000 0.823 330 A HN 0.729 nan 8.150 nan 0.000 0.442 331 T N -1.861 112.711 114.554 0.029 0.000 2.708 331 T HA -0.216 4.132 4.350 -0.003 0.000 0.266 331 T C 1.981 176.705 174.700 0.041 0.000 1.037 331 T CA 2.454 64.593 62.100 0.065 0.000 1.146 331 T CB -1.440 67.504 68.868 0.127 0.000 0.865 331 T HN 0.646 nan 8.240 nan 0.000 0.435 332 T N 0.512 115.074 114.554 0.014 0.000 2.915 332 T HA 0.219 4.567 4.350 -0.003 0.000 0.269 332 T C 2.236 176.935 174.700 -0.000 0.000 1.071 332 T CA 1.112 63.210 62.100 -0.004 0.000 1.132 332 T CB -0.720 68.130 68.868 -0.030 0.000 0.878 332 T HN 0.531 nan 8.240 nan 0.000 0.479 333 A N 1.291 124.112 122.820 0.001 0.000 1.897 333 A HA 0.256 4.574 4.320 -0.003 0.000 0.215 333 A C 2.430 180.017 177.584 0.005 0.000 1.181 333 A CA 1.131 53.168 52.037 0.000 0.000 0.620 333 A CB -0.909 18.089 19.000 -0.002 0.000 0.821 333 A HN 0.550 nan 8.150 nan 0.000 0.443 334 L N -0.159 121.071 121.223 0.012 0.000 2.046 334 L HA -0.232 4.106 4.340 -0.003 0.000 0.208 334 L C 2.411 179.292 176.870 0.018 0.000 1.077 334 L CA 2.330 57.178 54.840 0.014 0.000 0.747 334 L CB -0.443 41.630 42.059 0.024 0.000 0.896 334 L HN 0.560 nan 8.230 nan 0.000 0.432 335 N N 0.071 118.786 118.700 0.024 0.000 2.084 335 N HA -0.184 4.554 4.740 -0.003 0.000 0.190 335 N C 1.768 177.289 175.510 0.018 0.000 1.030 335 N CA 1.922 54.987 53.050 0.026 0.000 0.849 335 N CB -0.152 38.349 38.487 0.025 0.000 1.012 335 N HN 0.405 nan 8.380 nan 0.000 0.423 336 A N 0.348 123.175 122.820 0.011 0.000 1.877 336 A HA 0.035 4.353 4.320 -0.003 0.000 0.216 336 A C 2.383 179.974 177.584 0.011 0.000 1.186 336 A CA 2.078 54.120 52.037 0.009 0.000 0.620 336 A CB -1.408 17.594 19.000 0.003 0.000 0.822 336 A HN 0.458 nan 8.150 nan 0.000 0.443 337 A N 0.221 123.045 122.820 0.008 0.000 1.883 337 A HA -0.259 4.059 4.320 -0.003 0.000 0.217 337 A C 1.970 179.559 177.584 0.010 0.000 1.186 337 A CA 2.277 54.318 52.037 0.007 0.000 0.624 337 A CB -0.865 18.135 19.000 0.000 0.000 0.822 337 A HN 0.651 nan 8.150 nan 0.000 0.444 338 N N -0.294 118.412 118.700 0.010 0.000 2.166 338 N HA -0.170 4.568 4.740 -0.003 0.000 0.186 338 N C 1.631 177.158 175.510 0.028 0.000 1.019 338 N CA 1.820 54.877 53.050 0.012 0.000 0.856 338 N CB -0.262 38.233 38.487 0.014 0.000 0.993 338 N HN 0.638 nan 8.380 nan 0.000 0.426 339 E N -0.743 119.475 120.200 0.029 0.000 2.153 339 E HA -0.119 4.229 4.350 -0.003 0.000 0.194 339 E C 1.436 178.060 176.600 0.040 0.000 0.988 339 E CA 0.688 57.109 56.400 0.037 0.000 0.811 339 E CB 0.084 29.802 29.700 0.029 0.000 0.746 339 E HN 0.411 nan 8.360 nan 0.000 0.466 340 I N 0.776 121.365 120.570 0.032 0.000 2.333 340 I HA -0.168 4.000 4.170 -0.003 0.000 0.246 340 I C 2.704 178.849 176.117 0.047 0.000 1.106 340 I CA 1.506 62.827 61.300 0.034 0.000 1.411 340 I CB -1.602 36.412 38.000 0.024 0.000 1.082 340 I HN 0.210 nan 8.210 nan 0.000 0.420 341 T N -1.195 113.385 114.554 0.042 0.000 2.904 341 T HA -0.028 4.319 4.350 -0.003 0.000 0.267 341 T C 1.987 176.749 174.700 0.104 0.000 1.059 341 T CA 0.897 63.029 62.100 0.054 0.000 1.137 341 T CB -0.848 68.028 68.868 0.015 0.000 0.879 341 T HN 0.076 nan 8.240 nan 0.000 0.467 342 V N 2.148 122.123 119.914 0.101 0.000 2.307 342 V HA -0.006 4.112 4.120 -0.003 0.000 0.245 342 V C 3.277 179.491 176.094 0.200 0.000 1.045 342 V CA 1.546 63.949 62.300 0.171 0.000 1.024 342 V CB -1.399 30.501 31.823 0.129 0.000 0.651 342 V HN 0.665 nan 8.190 nan 0.000 0.449 343 A N 0.048 122.941 122.820 0.122 0.000 1.940 343 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 343 A C 2.415 180.050 177.584 0.085 0.000 1.176 343 A CA 2.147 54.238 52.037 0.090 0.000 0.631 343 A CB -0.753 18.283 19.000 0.059 0.000 0.814 343 A HN 0.568 nan 8.150 nan 0.000 0.446 344 A N -1.025 121.855 122.820 0.100 0.000 1.877 344 A HA -0.059 4.259 4.320 -0.003 0.000 0.216 344 A C 2.100 179.759 177.584 0.124 0.000 1.186 344 A CA 1.545 53.637 52.037 0.091 0.000 0.620 344 A CB -0.767 18.286 19.000 0.088 0.000 0.822 344 A HN 0.781 nan 8.150 nan 0.000 0.443 345 F N 0.572 120.550 119.950 0.047 0.000 2.134 345 F HA -0.154 4.371 4.527 -0.004 0.000 0.299 345 F C 1.857 177.704 175.800 0.078 0.000 1.097 345 F CA 1.764 59.808 58.000 0.074 0.000 1.264 345 F CB -0.163 38.901 39.000 0.106 0.000 1.001 345 F HN 0.138 nan 8.300 nan 0.000 0.479 346 L N 0.261 121.416 121.223 -0.113 0.000 2.131 346 L HA -0.156 4.182 4.340 -0.003 0.000 0.210 346 L C 2.472 179.236 176.870 -0.176 0.000 1.092 346 L CA 1.032 55.742 54.840 -0.217 0.000 0.759 346 L CB -0.938 41.113 42.059 -0.013 0.000 0.903 346 L HN 0.279 nan 8.230 nan 0.000 0.435 347 A N -1.151 121.616 122.820 -0.088 0.000 2.302 347 A HA 0.007 4.325 4.320 -0.003 0.000 0.219 347 A C 1.006 178.546 177.584 -0.073 0.000 1.243 347 A CA -0.084 51.916 52.037 -0.060 0.000 0.856 347 A CB -0.270 18.720 19.000 -0.017 0.000 0.893 347 A HN 0.535 nan 8.150 nan 0.000 0.491 348 Q N -1.505 118.214 119.800 -0.133 0.000 2.481 348 Q HA -0.291 4.047 4.340 -0.003 0.000 0.272 348 Q C 0.802 176.789 176.000 -0.021 0.000 1.157 348 Q CA 1.172 56.910 55.803 -0.108 0.000 0.935 348 Q CB -1.671 27.010 28.738 -0.096 0.000 1.338 348 Q HN 0.878 nan 8.270 nan 0.000 0.494 349 Q N -0.296 119.510 119.800 0.011 0.000 2.302 349 Q HA 0.146 4.484 4.340 -0.003 0.000 0.202 349 Q C 1.134 177.172 176.000 0.064 0.000 0.936 349 Q CA 1.167 56.990 55.803 0.033 0.000 0.886 349 Q CB 0.389 29.148 28.738 0.034 0.000 0.986 349 Q HN 0.663 nan 8.270 nan 0.000 0.487 350 I N -3.091 117.548 120.570 0.115 0.000 3.074 350 I HA 0.492 4.660 4.170 -0.003 0.000 0.310 350 I C -0.868 175.409 176.117 0.266 0.000 1.153 350 I CA -1.506 59.882 61.300 0.147 0.000 0.993 350 I CB 2.030 40.104 38.000 0.124 0.000 1.237 350 I HN -0.240 nan 8.210 nan 0.000 0.443 351 R N 1.221 121.848 120.500 0.211 0.000 2.531 351 R HA 0.268 4.606 4.340 -0.003 0.000 0.273 351 R C 0.517 176.952 176.300 0.226 0.000 1.070 351 R CA -0.379 55.884 56.100 0.272 0.000 1.112 351 R CB 0.880 31.267 30.300 0.145 0.000 1.049 351 R HN 0.750 nan 8.270 nan 0.000 0.508 352 F N 1.816 121.785 119.950 0.031 0.000 2.115 352 F HA -0.313 4.214 4.527 0.000 0.000 0.300 352 F C 2.181 177.804 175.800 -0.294 0.000 1.092 352 F CA 2.318 59.993 58.000 -0.540 0.000 1.245 352 F CB -0.057 38.713 39.000 -0.384 0.000 0.995 352 F HN 0.622 nan 8.300 nan 0.000 0.481 353 T N -3.120 111.308 114.554 -0.210 0.000 3.035 353 T HA -0.108 4.240 4.350 -0.003 0.000 0.268 353 T C 1.418 175.994 174.700 -0.207 0.000 1.109 353 T CA 1.046 62.992 62.100 -0.257 0.000 1.119 353 T CB -0.487 68.335 68.868 -0.075 0.000 0.900 353 T HN 0.254 nan 8.240 nan 0.000 0.503 354 D N 1.235 121.554 120.400 -0.135 0.000 2.269 354 D HA 0.107 4.745 4.640 -0.003 0.000 0.208 354 D C 1.953 178.185 176.300 -0.113 0.000 0.963 354 D CA 0.342 54.294 54.000 -0.080 0.000 0.864 354 D CB -0.203 40.592 40.800 -0.008 0.000 0.936 354 D HN 0.442 nan 8.370 nan 0.000 0.505 355 I N 1.320 121.768 120.570 -0.203 0.000 2.091 355 I HA -0.324 3.844 4.170 -0.003 0.000 0.239 355 I C 2.514 178.534 176.117 -0.163 0.000 1.061 355 I CA 1.392 62.575 61.300 -0.195 0.000 1.317 355 I CB -0.291 37.504 38.000 -0.341 0.000 1.031 355 I HN -0.046 nan 8.210 nan 0.000 0.401 356 A N 0.608 123.303 122.820 -0.209 0.000 1.877 356 A HA -0.159 4.159 4.320 -0.003 0.000 0.216 356 A C 2.550 180.077 177.584 -0.095 0.000 1.186 356 A CA 1.925 53.877 52.037 -0.142 0.000 0.620 356 A CB -0.972 17.938 19.000 -0.150 0.000 0.822 356 A HN 0.461 nan 8.150 nan 0.000 0.443 357 A N -0.676 122.089 122.820 -0.093 0.000 1.883 357 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 357 A C 2.045 179.602 177.584 -0.046 0.000 1.186 357 A CA 1.900 53.901 52.037 -0.060 0.000 0.624 357 A CB -0.620 18.348 19.000 -0.053 0.000 0.822 357 A HN 0.415 nan 8.150 nan 0.000 0.444 358 L N 0.298 121.494 121.223 -0.045 0.000 2.093 358 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 358 L C 2.070 178.924 176.870 -0.027 0.000 1.085 358 L CA 1.534 56.357 54.840 -0.028 0.000 0.755 358 L CB -0.982 41.066 42.059 -0.019 0.000 0.904 358 L HN 0.349 nan 8.230 nan 0.000 0.435 359 N N -0.594 118.083 118.700 -0.037 0.000 2.120 359 N HA -0.181 4.557 4.740 -0.003 0.000 0.188 359 N C 1.814 177.308 175.510 -0.028 0.000 1.024 359 N CA 1.192 54.224 53.050 -0.030 0.000 0.852 359 N CB -0.419 38.045 38.487 -0.038 0.000 1.003 359 N HN 0.220 nan 8.380 nan 0.000 0.424 360 L N 0.639 121.841 121.223 -0.035 0.000 2.056 360 L HA -0.016 4.322 4.340 -0.003 0.000 0.207 360 L C 2.291 179.147 176.870 -0.024 0.000 1.078 360 L CA 1.620 56.441 54.840 -0.032 0.000 0.749 360 L CB -1.141 40.895 42.059 -0.038 0.000 0.901 360 L HN 0.050 nan 8.230 nan 0.000 0.433 361 S N -1.301 114.386 115.700 -0.022 0.000 2.382 361 S HA -0.146 4.322 4.470 -0.003 0.000 0.228 361 S C 1.936 176.529 174.600 -0.013 0.000 1.027 361 S CA 1.501 59.691 58.200 -0.016 0.000 0.991 361 S CB -0.411 62.780 63.200 -0.015 0.000 0.823 361 S HN 0.338 nan 8.310 nan 0.000 0.469 362 V N 2.207 122.114 119.914 -0.012 0.000 2.358 362 V HA -0.081 4.037 4.120 -0.003 0.000 0.246 362 V C 2.476 178.565 176.094 -0.009 0.000 1.047 362 V CA 1.215 63.510 62.300 -0.008 0.000 1.035 362 V CB -0.574 31.245 31.823 -0.006 0.000 0.658 362 V HN 0.455 nan 8.190 nan 0.000 0.452 363 L N 0.121 121.338 121.223 -0.011 0.000 2.042 363 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 363 L C 2.580 179.444 176.870 -0.010 0.000 1.076 363 L CA 2.106 56.940 54.840 -0.010 0.000 0.749 363 L CB -1.090 40.962 42.059 -0.012 0.000 0.893 363 L HN 0.508 nan 8.230 nan 0.000 0.432 364 E N -0.230 119.963 120.200 -0.012 0.000 2.051 364 E HA -0.241 4.107 4.350 -0.003 0.000 0.192 364 E C 2.071 178.666 176.600 -0.009 0.000 0.991 364 E CA 1.226 57.620 56.400 -0.011 0.000 0.799 364 E CB -0.062 29.631 29.700 -0.012 0.000 0.748 364 E HN 0.491 nan 8.360 nan 0.000 0.449 365 K N 0.010 120.405 120.400 -0.008 0.000 2.217 365 K HA -0.064 4.254 4.320 -0.003 0.000 0.202 365 K C 2.033 178.629 176.600 -0.006 0.000 1.051 365 K CA 0.676 56.959 56.287 -0.006 0.000 0.952 365 K CB -0.009 32.488 32.500 -0.006 0.000 0.736 365 K HN 0.054 nan 8.250 nan 0.000 0.453 366 M N 1.343 120.939 119.600 -0.007 0.000 3.646 366 M HA -0.190 4.288 4.480 -0.003 0.000 0.298 366 M C 0.044 176.340 176.300 -0.007 0.000 1.052 366 M CA 1.682 56.978 55.300 -0.007 0.000 1.061 366 M CB -0.953 31.643 32.600 -0.007 0.000 1.164 366 M HN 0.232 nan 8.290 nan 0.000 0.627 367 D N 0.972 121.367 120.400 -0.008 0.000 2.956 367 D HA -0.156 4.482 4.640 -0.003 0.000 0.240 367 D C -0.438 175.857 176.300 -0.008 0.000 1.141 367 D CA 0.560 54.556 54.000 -0.008 0.000 0.820 367 D CB -0.860 39.936 40.800 -0.007 0.000 0.988 367 D HN 0.377 nan 8.370 nan 0.000 0.417 368 M N -0.133 119.461 119.600 -0.009 0.000 2.777 368 M HA 0.335 4.813 4.480 -0.003 0.000 0.307 368 M C 0.607 176.901 176.300 -0.011 0.000 1.228 368 M CA -0.933 54.362 55.300 -0.009 0.000 0.871 368 M CB 1.910 34.503 32.600 -0.010 0.000 1.721 368 M HN -0.029 nan 8.290 nan 0.000 0.487 369 R N 0.895 121.388 120.500 -0.010 0.000 2.401 369 R HA 0.211 4.549 4.340 -0.003 0.000 0.299 369 R C -0.854 175.438 176.300 -0.014 0.000 1.064 369 R CA -0.338 55.756 56.100 -0.011 0.000 1.000 369 R CB -0.091 30.203 30.300 -0.009 0.000 0.973 369 R HN 0.545 nan 8.270 nan 0.000 0.438 370 E N 4.203 124.395 120.200 -0.014 0.000 2.585 370 E HA -0.013 4.335 4.350 -0.003 0.000 0.252 370 E C -1.935 174.652 176.600 -0.021 0.000 0.981 370 E CA -1.166 55.224 56.400 -0.017 0.000 0.943 370 E CB 0.154 29.846 29.700 -0.013 0.000 0.923 370 E HN 0.417 nan 8.360 nan 0.000 0.486 371 P HA -0.074 nan 4.420 nan 0.000 0.266 371 P C 0.119 177.398 177.300 -0.035 0.000 1.195 371 P CA 0.164 63.245 63.100 -0.033 0.000 0.768 371 P CB 0.622 32.294 31.700 -0.045 0.000 0.838 372 Q N 0.721 120.505 119.800 -0.027 0.000 2.350 372 Q HA 0.131 4.469 4.340 -0.003 0.000 0.225 372 Q C 0.653 176.639 176.000 -0.024 0.000 0.878 372 Q CA 0.588 56.377 55.803 -0.024 0.000 0.935 372 Q CB 0.007 28.736 28.738 -0.016 0.000 1.099 372 Q HN 0.642 nan 8.270 nan 0.000 0.527 373 C N -3.992 115.294 119.300 -0.024 0.000 3.285 373 C HA 0.605 5.063 4.460 -0.003 0.000 0.320 373 C C 1.938 176.917 174.990 -0.018 0.000 1.411 373 C CA -0.880 58.129 59.018 -0.015 0.000 1.429 373 C CB 0.591 28.326 27.740 -0.010 0.000 1.812 373 C HN -0.023 nan 8.230 nan 0.000 0.454 374 V N 1.281 121.193 119.914 -0.002 0.000 2.332 374 V HA -0.191 3.927 4.120 -0.003 0.000 0.248 374 V C 2.128 178.213 176.094 -0.014 0.000 1.055 374 V CA 2.822 65.119 62.300 -0.005 0.000 1.038 374 V CB -0.842 30.997 31.823 0.026 0.000 0.651 374 V HN 0.957 nan 8.190 nan 0.000 0.450 375 D N -0.019 120.376 120.400 -0.009 0.000 2.182 375 D HA -0.157 4.481 4.640 -0.003 0.000 0.201 375 D C 1.872 178.163 176.300 -0.015 0.000 0.986 375 D CA 1.298 55.292 54.000 -0.010 0.000 0.847 375 D CB -0.293 40.503 40.800 -0.008 0.000 0.942 375 D HN 0.442 nan 8.370 nan 0.000 0.467 376 D N -0.551 119.838 120.400 -0.018 0.000 2.123 376 D HA -0.066 4.572 4.640 -0.003 0.000 0.200 376 D C 2.233 178.517 176.300 -0.027 0.000 0.976 376 D CA 0.302 54.289 54.000 -0.021 0.000 0.831 376 D CB -0.292 40.494 40.800 -0.022 0.000 0.974 376 D HN 0.059 nan 8.370 nan 0.000 0.469 377 V N 1.165 121.057 119.914 -0.037 0.000 2.287 377 V HA -0.239 3.879 4.120 -0.003 0.000 0.248 377 V C 2.617 178.689 176.094 -0.036 0.000 1.053 377 V CA 1.228 63.499 62.300 -0.048 0.000 1.027 377 V CB -0.517 31.262 31.823 -0.074 0.000 0.646 377 V HN 0.208 nan 8.190 nan 0.000 0.447 378 L N -0.295 120.911 121.223 -0.028 0.000 2.043 378 L HA -0.211 4.127 4.340 -0.003 0.000 0.212 378 L C 2.622 179.482 176.870 -0.016 0.000 1.075 378 L CA 1.883 56.711 54.840 -0.020 0.000 0.752 378 L CB -0.754 41.297 42.059 -0.014 0.000 0.891 378 L HN 0.300 nan 8.230 nan 0.000 0.432 379 S N -0.521 115.170 115.700 -0.015 0.000 2.356 379 S HA -0.148 4.320 4.470 -0.003 0.000 0.223 379 S C 2.064 176.657 174.600 -0.012 0.000 1.032 379 S CA 1.317 59.510 58.200 -0.012 0.000 1.005 379 S CB -0.308 62.885 63.200 -0.012 0.000 0.867 379 S HN 0.163 nan 8.310 nan 0.000 0.449 380 V N 2.099 122.003 119.914 -0.016 0.000 2.287 380 V HA -0.269 3.849 4.120 -0.003 0.000 0.248 380 V C 2.208 178.294 176.094 -0.013 0.000 1.053 380 V CA 2.312 64.603 62.300 -0.015 0.000 1.027 380 V CB -0.849 30.962 31.823 -0.020 0.000 0.646 380 V HN 0.505 nan 8.190 nan 0.000 0.447 381 D N 0.071 120.462 120.400 -0.015 0.000 2.092 381 D HA -0.195 4.443 4.640 -0.003 0.000 0.193 381 D C 2.129 178.425 176.300 -0.007 0.000 0.994 381 D CA 1.681 55.674 54.000 -0.012 0.000 0.828 381 D CB -0.229 40.561 40.800 -0.016 0.000 0.963 381 D HN 0.381 nan 8.370 nan 0.000 0.450 382 A N -0.102 122.714 122.820 -0.007 0.000 1.940 382 A HA -0.235 4.083 4.320 -0.003 0.000 0.219 382 A C 2.071 179.653 177.584 -0.003 0.000 1.176 382 A CA 1.950 53.984 52.037 -0.004 0.000 0.631 382 A CB -0.832 18.166 19.000 -0.004 0.000 0.814 382 A HN 0.296 nan 8.150 nan 0.000 0.446 383 N N -0.102 118.596 118.700 -0.005 0.000 2.216 383 N HA 0.033 4.771 4.740 -0.003 0.000 0.183 383 N C 1.776 177.284 175.510 -0.003 0.000 1.017 383 N CA 1.350 54.398 53.050 -0.004 0.000 0.861 383 N CB -0.319 38.165 38.487 -0.005 0.000 0.986 383 N HN 0.460 nan 8.380 nan 0.000 0.428 384 A N 0.862 123.680 122.820 -0.003 0.000 1.930 384 A HA -0.055 4.263 4.320 -0.003 0.000 0.217 384 A C 2.100 179.685 177.584 0.001 0.000 1.175 384 A CA 1.042 53.078 52.037 -0.002 0.000 0.627 384 A CB -0.284 18.715 19.000 -0.002 0.000 0.815 384 A HN 0.182 nan 8.150 nan 0.000 0.443 385 R N -0.564 119.938 120.500 0.002 0.000 2.081 385 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 385 R C 2.065 178.368 176.300 0.005 0.000 1.131 385 R CA 1.314 57.417 56.100 0.005 0.000 0.960 385 R CB -0.238 30.065 30.300 0.006 0.000 0.856 385 R HN 0.418 nan 8.270 nan 0.000 0.436 386 E N 0.404 120.606 120.200 0.003 0.000 2.106 386 E HA -0.115 4.233 4.350 -0.003 0.000 0.192 386 E C 2.128 178.730 176.600 0.003 0.000 0.984 386 E CA 0.966 57.368 56.400 0.004 0.000 0.806 386 E CB -0.061 29.640 29.700 0.002 0.000 0.750 386 E HN 0.112 nan 8.360 nan 0.000 0.458 387 V N 1.387 121.302 119.914 0.002 0.000 2.343 387 V HA -0.245 3.873 4.120 -0.003 0.000 0.247 387 V C 2.449 178.545 176.094 0.002 0.000 1.051 387 V CA 1.774 64.075 62.300 0.001 0.000 1.036 387 V CB -0.888 30.935 31.823 -0.001 0.000 0.654 387 V HN 0.231 nan 8.190 nan 0.000 0.451 388 A N 0.014 122.836 122.820 0.004 0.000 1.898 388 A HA -0.211 4.107 4.320 -0.003 0.000 0.216 388 A C 2.391 179.981 177.584 0.010 0.000 1.181 388 A CA 1.773 53.813 52.037 0.006 0.000 0.620 388 A CB -0.494 18.511 19.000 0.008 0.000 0.819 388 A HN 0.485 nan 8.150 nan 0.000 0.442 389 R N -0.183 120.323 120.500 0.010 0.000 2.105 389 R HA -0.127 4.211 4.340 -0.003 0.000 0.239 389 R C 2.212 178.518 176.300 0.010 0.000 1.135 389 R CA 1.773 57.880 56.100 0.012 0.000 0.967 389 R CB -0.251 30.055 30.300 0.010 0.000 0.861 389 R HN 0.529 nan 8.270 nan 0.000 0.442 390 K N 0.486 120.891 120.400 0.007 0.000 2.026 390 K HA -0.145 4.173 4.320 -0.003 0.000 0.208 390 K C 2.005 178.608 176.600 0.006 0.000 1.048 390 K CA 1.421 57.712 56.287 0.006 0.000 0.929 390 K CB -0.025 32.477 32.500 0.004 0.000 0.713 390 K HN 0.273 nan 8.250 nan 0.000 0.439 391 E N 0.632 120.835 120.200 0.006 0.000 2.077 391 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 391 E C 2.147 178.753 176.600 0.010 0.000 0.989 391 E CA 1.171 57.574 56.400 0.005 0.000 0.800 391 E CB -0.132 29.570 29.700 0.002 0.000 0.746 391 E HN 0.042 nan 8.360 nan 0.000 0.452 392 V N 1.594 121.516 119.914 0.014 0.000 2.287 392 V HA -0.304 3.814 4.120 -0.003 0.000 0.248 392 V C 2.366 178.471 176.094 0.018 0.000 1.053 392 V CA 1.799 64.112 62.300 0.021 0.000 1.027 392 V CB -0.417 31.422 31.823 0.026 0.000 0.646 392 V HN 0.298 nan 8.190 nan 0.000 0.447 393 M N 0.056 119.664 119.600 0.014 0.000 2.086 393 M HA -0.192 4.286 4.480 -0.003 0.000 0.261 393 M C 2.371 178.677 176.300 0.010 0.000 1.067 393 M CA 2.229 57.536 55.300 0.012 0.000 1.116 393 M CB -0.556 32.050 32.600 0.009 0.000 1.348 393 M HN 0.403 nan 8.290 nan 0.000 0.407 394 R N 0.470 120.975 120.500 0.008 0.000 2.285 394 R HA -0.058 4.280 4.340 -0.003 0.000 0.213 394 R C 1.953 178.257 176.300 0.008 0.000 1.068 394 R CA 0.834 56.938 56.100 0.007 0.000 1.004 394 R CB -0.480 29.823 30.300 0.005 0.000 0.873 394 R HN 0.320 nan 8.270 nan 0.000 0.467 395 L N 0.674 121.904 121.223 0.010 0.000 2.102 395 L HA 0.194 4.532 4.340 -0.003 0.000 0.202 395 L C 1.924 178.803 176.870 0.015 0.000 1.076 395 L CA 2.037 56.884 54.840 0.012 0.000 0.761 395 L CB -0.969 41.100 42.059 0.016 0.000 0.921 395 L HN 0.356 nan 8.230 nan 0.000 0.444 396 A N -0.292 122.538 122.820 0.017 0.000 2.238 396 A HA 0.096 4.414 4.320 -0.003 0.000 0.208 396 A C 1.296 178.887 177.584 0.012 0.000 1.177 396 A CA 0.531 52.578 52.037 0.017 0.000 0.804 396 A CB -0.528 18.483 19.000 0.019 0.000 0.823 396 A HN 0.616 nan 8.150 nan 0.000 0.482 397 S N 0.000 115.706 115.700 0.010 0.000 2.498 397 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 397 S CA 0.000 58.204 58.200 0.007 0.000 1.107 397 S CB 0.000 63.204 63.200 0.006 0.000 0.593 397 S HN 0.000 nan 8.310 nan 0.000 0.517