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 3eyk_1_A DATA FIRST_RESID 9 DATA SEQUENCE GNPIICLGHH AVENGTSVKT LTDNHVEVVS AKELVETKHT DELcPSPLKL DATA SEQUENCE VDGQDcDLIN GALGSPGcDR LQDTTWDVFI ERPTAVDTcY PFDVPDYQSL DATA SEQUENCE RSILASSGSL EFIAEQFTWN GVKVDGSSSA cLRGGRNSFF SRLNWLTKAT DATA SEQUENCE NXGNYGPINV TKENTGSYVR LYLWGVHHPS SDNEQTDLYK VATGRVTVST DATA SEQUENCE RSDQISIVPN IGSRPRVRNQ SGRISIYWTL VNPGDSIIFN SIGNLIAPRG DATA SEQUENCE HYKISKXSTK STVLKSDKRI GScTSPcLTD KGSIQSDKPF QNVSRIAIGN DATA SEQUENCE cPKYVKQGSL MLATGMRNIP G 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 9 G C 0.000 174.900 174.900 -0.001 0.000 0.946 9 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 10 N N 1.403 120.102 118.700 -0.001 0.000 2.492 10 N HA 0.608 5.347 4.740 -0.003 0.000 0.289 10 N C -2.215 173.294 175.510 -0.001 0.000 1.133 10 N CA -0.849 52.201 53.050 -0.001 0.000 0.961 10 N CB 1.435 39.922 38.487 -0.000 0.000 1.186 10 N HN 0.295 nan 8.380 nan 0.000 0.493 11 P HA 0.221 nan 4.420 nan 0.000 0.269 11 P C -0.231 177.068 177.300 -0.001 0.000 1.209 11 P CA -0.170 62.930 63.100 -0.001 0.000 0.776 11 P CB 0.546 32.245 31.700 -0.001 0.000 0.876 12 I N -0.494 120.075 120.570 -0.002 0.000 2.693 12 I HA 0.691 4.859 4.170 -0.003 0.000 0.303 12 I C -0.996 175.119 176.117 -0.002 0.000 1.025 12 I CA -1.284 60.015 61.300 -0.002 0.000 1.086 12 I CB 2.243 40.242 38.000 -0.002 0.000 1.268 12 I HN 0.247 nan 8.210 nan 0.000 0.440 13 I N 4.752 125.321 120.570 -0.002 0.000 2.499 13 I HA 0.476 4.644 4.170 -0.003 0.000 0.288 13 I C -1.207 174.909 176.117 -0.003 0.000 1.048 13 I CA -0.269 61.029 61.300 -0.002 0.000 1.062 13 I CB 1.421 39.420 38.000 -0.001 0.000 1.238 13 I HN 0.765 nan 8.210 nan 0.000 0.426 14 C N 7.384 126.681 119.300 -0.005 0.000 2.382 14 C HA 0.582 5.041 4.460 -0.003 0.000 0.327 14 C C -0.306 174.681 174.990 -0.005 0.000 1.250 14 C CA -0.838 58.177 59.018 -0.005 0.000 1.707 14 C CB 0.981 28.715 27.740 -0.010 0.000 2.272 14 C HN 0.447 nan 8.230 nan 0.000 0.506 15 L N 3.128 124.350 121.223 -0.001 0.000 2.334 15 L HA 0.791 5.129 4.340 -0.003 0.000 0.277 15 L C 0.705 177.578 176.870 0.004 0.000 1.075 15 L CA 0.840 55.682 54.840 0.003 0.000 0.804 15 L CB 0.492 42.557 42.059 0.010 0.000 1.174 15 L HN 1.028 nan 8.230 nan 0.000 0.438 16 G N 1.147 109.946 108.800 -0.002 0.000 2.749 16 G HA2 0.665 4.623 3.960 -0.003 0.000 0.300 16 G HA3 0.665 4.623 3.960 -0.003 0.000 0.300 16 G C -1.490 173.410 174.900 0.000 0.000 1.352 16 G CA -0.369 44.712 45.100 -0.032 0.000 0.789 16 G HN 0.761 nan 8.290 nan 0.000 0.509 17 H N -2.143 116.898 119.070 -0.049 0.000 2.943 17 H HA 0.685 5.239 4.556 -0.003 0.000 0.323 17 H C -0.189 175.103 175.328 -0.060 0.000 1.296 17 H CA -0.924 55.058 56.048 -0.110 0.000 1.155 17 H CB 0.699 30.370 29.762 -0.152 0.000 1.882 17 H HN 0.816 nan 8.280 nan 0.000 0.553 18 H N 0.297 119.439 119.070 0.119 0.000 2.546 18 H HA 0.776 5.332 4.556 0.001 0.000 0.365 18 H C -1.055 174.326 175.328 0.089 0.000 1.220 18 H CA -0.788 55.291 56.048 0.051 0.000 1.386 18 H CB 1.111 30.901 29.762 0.047 0.000 1.510 18 H HN 0.826 nan 8.280 nan 0.000 0.591 19 A N 1.903 124.864 122.820 0.236 0.000 2.480 19 A HA 0.421 4.740 4.320 -0.003 0.000 0.289 19 A C -0.468 177.152 177.584 0.060 0.000 1.044 19 A CA -0.442 51.690 52.037 0.157 0.000 0.761 19 A CB 1.078 20.132 19.000 0.089 0.000 1.289 19 A HN 0.755 nan 8.150 nan 0.000 0.401 20 V N 0.580 120.514 119.914 0.034 0.000 2.966 20 V HA 0.574 4.692 4.120 -0.003 0.000 0.317 20 V C 1.184 177.282 176.094 0.005 0.000 1.070 20 V CA 0.125 62.421 62.300 -0.007 0.000 1.008 20 V CB 1.565 33.365 31.823 -0.038 0.000 1.070 20 V HN 1.040 nan 8.190 nan 0.000 0.457 21 E N 1.288 121.487 120.200 -0.002 0.000 2.077 21 E HA -0.116 4.232 4.350 -0.003 0.000 0.193 21 E C 0.077 176.679 176.600 0.004 0.000 0.989 21 E CA 1.168 57.569 56.400 0.002 0.000 0.800 21 E CB 0.153 29.852 29.700 -0.001 0.000 0.746 21 E HN 0.821 nan 8.360 nan 0.000 0.452 22 N N 0.441 119.140 118.700 -0.002 0.000 2.564 22 N HA 0.232 4.970 4.740 -0.003 0.000 0.248 22 N C -0.442 175.064 175.510 -0.006 0.000 0.986 22 N CA -0.053 52.996 53.050 -0.001 0.000 0.921 22 N CB 1.587 40.073 38.487 -0.003 0.000 1.136 22 N HN 0.130 nan 8.380 nan 0.000 0.509 23 G N 0.303 109.100 108.800 -0.006 0.000 2.563 23 G HA2 0.470 4.428 3.960 -0.003 0.000 0.283 23 G HA3 0.470 4.428 3.960 -0.003 0.000 0.283 23 G C -0.479 174.404 174.900 -0.027 0.000 1.309 23 G CA -0.059 45.033 45.100 -0.014 0.000 1.022 23 G HN 0.316 nan 8.290 nan 0.000 0.501 24 T N -0.115 114.416 114.554 -0.039 0.000 2.886 24 T HA 0.497 4.845 4.350 -0.003 0.000 0.292 24 T C -0.238 174.408 174.700 -0.090 0.000 1.012 24 T CA -0.349 61.721 62.100 -0.049 0.000 0.982 24 T CB 1.662 70.513 68.868 -0.028 0.000 1.018 24 T HN 0.385 nan 8.240 nan 0.000 0.451 25 S N 2.179 117.798 115.700 -0.136 0.000 2.523 25 S HA 0.577 5.045 4.470 -0.003 0.000 0.275 25 S C 0.455 174.987 174.600 -0.113 0.000 1.281 25 S CA -0.770 57.291 58.200 -0.233 0.000 1.050 25 S CB 0.525 63.474 63.200 -0.418 0.000 0.937 25 S HN 0.672 nan 8.310 nan 0.000 0.492 26 V N 1.247 121.105 119.914 -0.093 0.000 3.113 26 V HA 0.695 4.813 4.120 -0.003 0.000 0.316 26 V C -0.798 175.284 176.094 -0.021 0.000 1.125 26 V CA -1.220 61.058 62.300 -0.037 0.000 1.026 26 V CB 1.492 33.301 31.823 -0.024 0.000 1.080 26 V HN 0.708 nan 8.190 nan 0.000 0.444 27 K N 1.015 121.415 120.400 -0.000 0.000 2.156 27 K HA 0.761 5.080 4.320 -0.003 0.000 0.250 27 K C -0.287 176.315 176.600 0.003 0.000 0.955 27 K CA -0.278 56.014 56.287 0.009 0.000 0.855 27 K CB 2.036 34.544 32.500 0.013 0.000 1.101 27 K HN 1.079 nan 8.250 nan 0.000 0.434 28 T N -2.341 112.216 114.554 0.005 0.000 2.693 28 T HA 0.323 4.671 4.350 -0.003 0.000 0.278 28 T C 1.120 175.821 174.700 0.003 0.000 0.994 28 T CA -0.942 61.160 62.100 0.002 0.000 1.033 28 T CB 0.321 69.189 68.868 -0.000 0.000 1.342 28 T HN 0.405 nan 8.240 nan 0.000 0.538 29 L N 0.781 122.005 121.223 0.001 0.000 2.275 29 L HA 0.045 4.383 4.340 -0.003 0.000 0.215 29 L C 2.611 179.482 176.870 0.002 0.000 1.119 29 L CA 1.706 56.546 54.840 0.000 0.000 0.790 29 L CB -0.539 41.519 42.059 -0.000 0.000 0.919 29 L HN 1.026 nan 8.230 nan 0.000 0.443 30 T N -6.231 108.325 114.554 0.003 0.000 3.003 30 T HA 0.130 4.478 4.350 -0.003 0.000 0.261 30 T C 0.203 174.909 174.700 0.010 0.000 1.003 30 T CA -0.397 61.706 62.100 0.005 0.000 0.917 30 T CB 0.455 69.325 68.868 0.004 0.000 1.084 30 T HN -0.023 nan 8.240 nan 0.000 0.522 31 D N 0.180 120.588 120.400 0.014 0.000 2.964 31 D HA 0.372 5.010 4.640 -0.003 0.000 0.234 31 D C -0.017 176.305 176.300 0.036 0.000 1.223 31 D CA -0.496 53.520 54.000 0.026 0.000 0.889 31 D CB 1.983 42.798 40.800 0.025 0.000 1.609 31 D HN -0.211 nan 8.370 nan 0.000 0.523 32 N N 0.726 119.459 118.700 0.054 0.000 2.331 32 N HA -0.081 4.657 4.740 -0.003 0.000 0.180 32 N C -0.177 175.419 175.510 0.144 0.000 1.019 32 N CA 0.838 53.932 53.050 0.074 0.000 0.881 32 N CB 0.131 38.654 38.487 0.060 0.000 0.972 32 N HN 0.478 nan 8.380 nan 0.000 0.435 33 H N -0.320 118.750 119.070 -0.001 0.000 3.240 33 H HA 0.334 4.888 4.556 -0.003 0.000 0.326 33 H C -1.642 173.687 175.328 0.002 0.000 1.015 33 H CA -0.268 55.780 56.048 0.001 0.000 1.504 33 H CB 0.895 30.658 29.762 0.001 0.000 1.754 33 H HN -0.321 nan 8.280 nan 0.000 0.505 34 V N 4.608 124.454 119.914 -0.114 0.000 2.668 34 V HA 0.105 4.223 4.120 -0.003 0.000 0.304 34 V C -0.164 175.847 176.094 -0.138 0.000 1.071 34 V CA -0.854 61.395 62.300 -0.084 0.000 0.894 34 V CB 2.135 33.937 31.823 -0.035 0.000 1.008 34 V HN 0.723 nan 8.190 nan 0.000 0.425 35 E N 4.112 124.242 120.200 -0.117 0.000 2.167 35 E HA 0.612 4.960 4.350 -0.003 0.000 0.284 35 E C -0.637 175.934 176.600 -0.048 0.000 1.016 35 E CA -0.415 55.922 56.400 -0.105 0.000 0.817 35 E CB 1.526 31.176 29.700 -0.084 0.000 1.080 35 E HN 0.648 nan 8.360 nan 0.000 0.397 36 V N 1.600 121.490 119.914 -0.040 0.000 3.046 36 V HA 0.347 4.466 4.120 -0.003 0.000 0.316 36 V C 1.079 177.177 176.094 0.007 0.000 1.104 36 V CA -0.842 61.452 62.300 -0.010 0.000 1.006 36 V CB 1.391 33.208 31.823 -0.010 0.000 1.058 36 V HN 0.579 nan 8.190 nan 0.000 0.440 37 V N 1.266 121.204 119.914 0.040 0.000 2.332 37 V HA -0.039 4.079 4.120 -0.003 0.000 0.248 37 V C 1.164 177.261 176.094 0.005 0.000 1.055 37 V CA 2.314 64.638 62.300 0.041 0.000 1.038 37 V CB -0.580 31.312 31.823 0.115 0.000 0.651 37 V HN 1.233 nan 8.190 nan 0.000 0.450 38 S N -1.846 113.860 115.700 0.011 0.000 2.570 38 S HA 0.851 5.319 4.470 -0.003 0.000 0.270 38 S C -0.910 173.691 174.600 0.002 0.000 1.149 38 S CA -0.090 58.110 58.200 -0.001 0.000 0.837 38 S CB 2.492 65.690 63.200 -0.003 0.000 1.124 38 S HN 1.031 nan 8.310 nan 0.000 0.465 39 A N 1.186 124.005 122.820 -0.001 0.000 2.605 39 A HA 0.815 5.133 4.320 -0.003 0.000 0.294 39 A C -1.562 176.025 177.584 0.005 0.000 1.062 39 A CA -0.923 51.115 52.037 0.002 0.000 0.682 39 A CB 1.481 20.479 19.000 -0.003 0.000 1.278 39 A HN 0.788 nan 8.150 nan 0.000 0.410 40 K N 0.656 121.061 120.400 0.010 0.000 2.316 40 K HA 0.504 4.822 4.320 -0.003 0.000 0.251 40 K C -0.967 175.646 176.600 0.021 0.000 0.934 40 K CA -0.646 55.648 56.287 0.012 0.000 0.802 40 K CB 2.185 34.690 32.500 0.009 0.000 1.171 40 K HN 0.708 nan 8.250 nan 0.000 0.426 41 E N 3.000 123.214 120.200 0.023 0.000 2.259 41 E HA 0.085 4.433 4.350 -0.003 0.000 0.281 41 E C -0.164 176.465 176.600 0.048 0.000 1.037 41 E CA 0.122 56.543 56.400 0.035 0.000 0.854 41 E CB 0.624 30.341 29.700 0.029 0.000 1.051 41 E HN 0.546 nan 8.360 nan 0.000 0.409 42 L N 3.397 124.670 121.223 0.084 0.000 2.590 42 L HA 0.246 4.584 4.340 -0.003 0.000 0.227 42 L C -0.173 176.804 176.870 0.178 0.000 1.099 42 L CA -0.109 54.803 54.840 0.121 0.000 0.872 42 L CB 0.600 42.783 42.059 0.206 0.000 1.088 42 L HN 0.328 nan 8.230 nan 0.000 0.479 43 V N 0.844 120.849 119.914 0.151 0.000 2.350 43 V HA 0.164 4.283 4.120 -0.003 0.000 0.276 43 V C 0.059 176.208 176.094 0.092 0.000 1.028 43 V CA -0.636 61.752 62.300 0.146 0.000 0.860 43 V CB 1.456 33.331 31.823 0.086 0.000 0.990 43 V HN 0.076 nan 8.190 nan 0.000 0.453 44 E N 3.594 123.849 120.200 0.092 0.000 2.324 44 E HA 0.161 4.509 4.350 -0.003 0.000 0.271 44 E C 1.048 177.700 176.600 0.087 0.000 1.028 44 E CA 0.491 56.936 56.400 0.076 0.000 0.890 44 E CB 1.226 30.968 29.700 0.071 0.000 1.004 44 E HN 0.825 nan 8.360 nan 0.000 0.431 45 T N 1.293 115.892 114.554 0.075 0.000 3.010 45 T HA 0.243 4.591 4.350 -0.003 0.000 0.257 45 T C 0.534 175.295 174.700 0.101 0.000 1.020 45 T CA -0.311 61.842 62.100 0.087 0.000 0.938 45 T CB 0.156 69.061 68.868 0.063 0.000 1.049 45 T HN 0.183 nan 8.240 nan 0.000 0.522 46 K N 1.321 121.766 120.400 0.075 0.000 2.203 46 K HA 0.496 4.815 4.320 -0.003 0.000 0.251 46 K C -0.951 175.702 176.600 0.087 0.000 0.944 46 K CA -0.592 55.711 56.287 0.027 0.000 0.829 46 K CB 1.466 33.949 32.500 -0.029 0.000 1.125 46 K HN 0.668 nan 8.250 nan 0.000 0.430 47 H N -2.150 116.934 119.070 0.023 0.000 2.908 47 H HA 0.289 4.843 4.556 -0.003 0.000 0.350 47 H C 0.662 175.997 175.328 0.012 0.000 1.217 47 H CA -0.647 55.413 56.048 0.020 0.000 1.168 47 H CB 1.131 30.906 29.762 0.022 0.000 1.891 47 H HN 0.543 nan 8.280 nan 0.000 0.566 48 T N -3.561 111.063 114.554 0.117 0.000 3.043 48 T HA 0.016 4.364 4.350 -0.003 0.000 0.263 48 T C 0.652 175.384 174.700 0.053 0.000 1.094 48 T CA 0.942 63.065 62.100 0.040 0.000 1.127 48 T CB -0.473 68.422 68.868 0.046 0.000 0.905 48 T HN 0.827 nan 8.240 nan 0.000 0.490 49 D N 0.396 120.919 120.400 0.205 0.000 2.946 49 D HA -0.146 4.493 4.640 -0.003 0.000 0.202 49 D C -0.341 176.007 176.300 0.081 0.000 1.068 49 D CA 1.330 55.427 54.000 0.162 0.000 1.011 49 D CB -1.105 39.730 40.800 0.059 0.000 1.105 49 D HN 0.812 nan 8.370 nan 0.000 0.425 50 E N -0.646 119.592 120.200 0.063 0.000 2.367 50 E HA 0.528 4.876 4.350 -0.003 0.000 0.273 50 E C -0.433 176.184 176.600 0.028 0.000 0.903 50 E CA -1.025 55.394 56.400 0.031 0.000 0.764 50 E CB 1.523 31.232 29.700 0.015 0.000 1.252 50 E HN 0.058 nan 8.360 nan 0.000 0.446 51 L N 1.574 122.802 121.223 0.008 0.000 2.313 51 L HA 0.288 4.626 4.340 -0.003 0.000 0.282 51 L C -0.331 176.540 176.870 0.001 0.000 1.092 51 L CA -0.786 54.054 54.840 0.001 0.000 0.831 51 L CB 0.352 42.401 42.059 -0.018 0.000 1.159 51 L HN 0.477 nan 8.230 nan 0.000 0.442 52 c N 4.906 123.511 118.600 0.008 0.000 2.576 52 c HA 0.187 4.756 4.570 -0.003 0.000 0.401 52 c C -0.875 173.218 174.090 0.005 0.000 1.314 52 c CA -0.751 55.582 56.329 0.008 0.000 1.855 52 c CB 0.024 42.542 42.510 0.013 0.000 2.537 52 c HN 0.625 nan 8.230 nan 0.000 0.578 53 P HA 0.017 nan 4.420 nan 0.000 0.245 53 P C 0.089 177.395 177.300 0.010 0.000 1.212 53 P CA 0.798 63.900 63.100 0.003 0.000 0.774 53 P CB -0.001 31.699 31.700 -0.001 0.000 0.999 54 S N -2.158 113.549 115.700 0.011 0.000 2.541 54 S HA 0.525 4.993 4.470 -0.003 0.000 0.271 54 S C -2.736 171.872 174.600 0.013 0.000 1.133 54 S CA -1.482 56.725 58.200 0.013 0.000 0.876 54 S CB 2.090 65.297 63.200 0.010 0.000 1.105 54 S HN -0.217 nan 8.310 nan 0.000 0.470 55 P HA 0.257 nan 4.420 nan 0.000 0.249 55 P C -0.277 177.035 177.300 0.021 0.000 1.229 55 P CA -0.030 63.080 63.100 0.015 0.000 0.788 55 P CB -0.021 31.686 31.700 0.013 0.000 1.072 56 L N 0.479 121.717 121.223 0.025 0.000 2.292 56 L HA 0.318 4.656 4.340 -0.003 0.000 0.284 56 L C 0.950 177.847 176.870 0.045 0.000 1.065 56 L CA -0.840 54.022 54.840 0.037 0.000 0.806 56 L CB 1.016 43.100 42.059 0.042 0.000 1.175 56 L HN -0.196 nan 8.230 nan 0.000 0.431 57 K N 4.417 124.853 120.400 0.060 0.000 2.363 57 K HA 0.335 4.654 4.320 -0.003 0.000 0.289 57 K C -0.893 175.775 176.600 0.112 0.000 1.063 57 K CA -0.184 56.148 56.287 0.076 0.000 0.967 57 K CB 0.279 32.826 32.500 0.079 0.000 0.987 57 K HN 0.487 nan 8.250 nan 0.000 0.473 58 L N 4.119 125.381 121.223 0.066 0.000 2.344 58 L HA 0.534 4.872 4.340 -0.003 0.000 0.272 58 L C -0.591 176.278 176.870 -0.002 0.000 1.035 58 L CA -1.294 53.562 54.840 0.026 0.000 0.807 58 L CB 1.884 43.927 42.059 -0.026 0.000 1.237 58 L HN 0.304 nan 8.230 nan 0.000 0.442 59 V N 0.830 120.672 119.914 -0.120 0.000 2.525 59 V HA 0.226 4.344 4.120 -0.003 0.000 0.299 59 V C -0.920 174.846 176.094 -0.547 0.000 1.034 59 V CA -0.585 61.577 62.300 -0.231 0.000 0.863 59 V CB 2.070 33.835 31.823 -0.097 0.000 0.999 59 V HN 0.639 nan 8.190 nan 0.000 0.423 60 D N 3.529 123.690 120.400 -0.399 0.000 2.347 60 D HA 0.339 4.977 4.640 -0.003 0.000 0.235 60 D C 1.235 177.253 176.300 -0.471 0.000 1.149 60 D CA 0.321 54.064 54.000 -0.429 0.000 0.850 60 D CB 1.995 42.660 40.800 -0.225 0.000 1.061 60 D HN 0.613 nan 8.370 nan 0.000 0.487 61 G N 3.227 111.628 108.800 -0.665 0.000 2.471 61 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.219 61 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.219 61 G C 0.878 175.710 174.900 -0.113 0.000 1.125 61 G CA 0.914 45.818 45.100 -0.326 0.000 0.775 61 G HN 0.722 nan 8.290 nan 0.000 0.548 62 Q N -0.657 119.065 119.800 -0.131 0.000 2.015 62 Q HA -0.266 4.073 4.340 -0.003 0.000 0.393 62 Q C 0.795 176.779 176.000 -0.028 0.000 0.701 62 Q CA 1.801 57.562 55.803 -0.069 0.000 0.921 62 Q CB -1.191 27.514 28.738 -0.055 0.000 2.909 62 Q HN 0.396 nan 8.270 nan 0.000 0.814 63 D N -0.107 120.289 120.400 -0.006 0.000 2.340 63 D HA 0.163 4.802 4.640 -0.003 0.000 0.220 63 D C -0.095 176.229 176.300 0.040 0.000 1.039 63 D CA 0.375 54.383 54.000 0.014 0.000 0.866 63 D CB -0.054 40.752 40.800 0.011 0.000 0.913 63 D HN 0.172 nan 8.370 nan 0.000 0.523 64 c N 2.346 120.982 118.600 0.059 0.000 2.329 64 c HA 0.313 4.882 4.570 -0.003 0.000 0.329 64 c C 0.450 174.625 174.090 0.142 0.000 1.275 64 c CA -1.313 55.076 56.329 0.099 0.000 1.726 64 c CB 0.781 43.358 42.510 0.111 0.000 2.291 64 c HN 0.317 nan 8.230 nan 0.000 0.514 65 D N 1.637 122.112 120.400 0.126 0.000 2.384 65 D HA 0.129 4.768 4.640 -0.003 0.000 0.244 65 D C 0.988 177.293 176.300 0.009 0.000 1.251 65 D CA -0.728 53.347 54.000 0.125 0.000 0.961 65 D CB 0.402 41.269 40.800 0.112 0.000 1.116 65 D HN 0.266 nan 8.370 nan 0.000 0.484 66 L N -0.142 120.941 121.223 -0.234 0.000 2.083 66 L HA -0.042 4.296 4.340 -0.003 0.000 0.209 66 L C 1.909 178.549 176.870 -0.383 0.000 1.083 66 L CA 1.553 55.989 54.840 -0.672 0.000 0.752 66 L CB -0.509 40.984 42.059 -0.943 0.000 0.899 66 L HN 0.625 nan 8.230 nan 0.000 0.433 67 I N -0.589 119.834 120.570 -0.245 0.000 2.233 67 I HA -0.247 3.921 4.170 -0.003 0.000 0.243 67 I C 2.142 178.207 176.117 -0.085 0.000 1.093 67 I CA 0.963 62.139 61.300 -0.207 0.000 1.380 67 I CB -0.499 37.356 38.000 -0.241 0.000 1.067 67 I HN 0.343 nan 8.210 nan 0.000 0.413 68 N N 1.193 119.934 118.700 0.068 0.000 2.149 68 N HA -0.151 4.587 4.740 -0.003 0.000 0.188 68 N C 1.845 177.380 175.510 0.042 0.000 1.019 68 N CA 1.674 54.797 53.050 0.121 0.000 0.857 68 N CB -0.450 38.159 38.487 0.204 0.000 0.997 68 N HN 0.453 nan 8.380 nan 0.000 0.426 69 G N 0.459 109.257 108.800 -0.003 0.000 2.421 69 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.216 69 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.216 69 G C 1.654 176.538 174.900 -0.027 0.000 1.171 69 G CA 1.101 46.200 45.100 -0.002 0.000 0.775 69 G HN 0.434 nan 8.290 nan 0.000 0.543 70 A N 0.436 123.186 122.820 -0.116 0.000 1.930 70 A HA 0.166 4.484 4.320 -0.003 0.000 0.217 70 A C 2.378 179.963 177.584 0.000 0.000 1.175 70 A CA 1.108 53.083 52.037 -0.103 0.000 0.627 70 A CB -0.320 18.505 19.000 -0.292 0.000 0.815 70 A HN 0.353 nan 8.150 nan 0.000 0.443 71 L N -1.312 119.843 121.223 -0.114 0.000 2.313 71 L HA 0.143 4.481 4.340 -0.003 0.000 0.214 71 L C 1.513 178.348 176.870 -0.059 0.000 1.119 71 L CA 0.598 55.321 54.840 -0.195 0.000 0.809 71 L CB -0.466 41.287 42.059 -0.510 0.000 0.933 71 L HN 0.580 nan 8.230 nan 0.000 0.449 72 G N 0.414 109.213 108.800 -0.002 0.000 2.325 72 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.248 72 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.248 72 G C 0.050 174.975 174.900 0.041 0.000 1.108 72 G CA 0.045 45.146 45.100 0.003 0.000 0.881 72 G HN 0.217 nan 8.290 nan 0.000 0.494 73 S N 0.426 116.173 115.700 0.078 0.000 2.603 73 S HA 0.489 4.957 4.470 -0.003 0.000 0.268 73 S C -0.354 174.245 174.600 -0.001 0.000 1.317 73 S CA -0.641 57.572 58.200 0.021 0.000 1.012 73 S CB 1.420 64.686 63.200 0.110 0.000 0.926 73 S HN 0.154 nan 8.310 nan 0.000 0.539 74 P HA -0.126 nan 4.420 nan 0.000 0.215 74 P C 1.500 178.809 177.300 0.014 0.000 1.163 74 P CA 1.323 64.418 63.100 -0.008 0.000 0.894 74 P CB -0.259 31.432 31.700 -0.014 0.000 0.791 75 G N -1.562 107.253 108.800 0.024 0.000 2.653 75 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.212 75 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.212 75 G C 1.051 175.972 174.900 0.035 0.000 1.138 75 G CA 0.555 45.672 45.100 0.028 0.000 0.782 75 G HN 0.300 nan 8.290 nan 0.000 0.535 76 c N 0.389 119.014 118.600 0.040 0.000 2.791 76 c HA 0.171 4.739 4.570 -0.003 0.000 0.270 76 c C 1.924 176.045 174.090 0.051 0.000 1.257 76 c CA -0.709 55.651 56.329 0.053 0.000 1.699 76 c CB -0.074 42.473 42.510 0.061 0.000 1.904 76 c HN 0.362 nan 8.230 nan 0.000 0.603 77 D N 2.279 122.702 120.400 0.038 0.000 2.149 77 D HA -0.171 4.467 4.640 -0.003 0.000 0.198 77 D C 2.253 178.582 176.300 0.048 0.000 0.990 77 D CA 1.098 55.121 54.000 0.039 0.000 0.839 77 D CB -0.417 40.401 40.800 0.030 0.000 0.948 77 D HN 0.657 nan 8.370 nan 0.000 0.460 78 R N 0.771 121.297 120.500 0.044 0.000 2.241 78 R HA -0.039 4.299 4.340 -0.003 0.000 0.224 78 R C 1.689 178.028 176.300 0.065 0.000 1.101 78 R CA 0.727 56.854 56.100 0.045 0.000 0.995 78 R CB -0.588 29.728 30.300 0.028 0.000 0.870 78 R HN 0.222 nan 8.270 nan 0.000 0.463 79 L N 1.112 122.386 121.223 0.086 0.000 2.612 79 L HA 0.115 4.454 4.340 -0.003 0.000 0.230 79 L C 0.507 177.474 176.870 0.162 0.000 1.140 79 L CA -0.001 54.920 54.840 0.135 0.000 0.896 79 L CB -0.163 41.997 42.059 0.168 0.000 1.065 79 L HN 0.226 nan 8.230 nan 0.000 0.447 80 Q N 0.583 120.458 119.800 0.126 0.000 2.313 80 Q HA 0.001 4.339 4.340 -0.003 0.000 0.266 80 Q C -0.039 176.047 176.000 0.143 0.000 0.989 80 Q CA 0.045 55.929 55.803 0.136 0.000 0.890 80 Q CB 0.734 29.529 28.738 0.096 0.000 1.200 80 Q HN 0.109 nan 8.270 nan 0.000 0.396 81 D N -0.160 120.342 120.400 0.170 0.000 3.028 81 D HA -0.146 4.493 4.640 -0.003 0.000 0.207 81 D C -0.378 176.006 176.300 0.140 0.000 1.100 81 D CA 1.654 55.736 54.000 0.136 0.000 0.995 81 D CB -1.392 39.464 40.800 0.093 0.000 1.108 81 D HN 0.724 nan 8.370 nan 0.000 0.421 82 T N -1.298 113.379 114.554 0.205 0.000 2.919 82 T HA 0.510 4.858 4.350 -0.003 0.000 0.302 82 T C 0.600 175.474 174.700 0.290 0.000 1.031 82 T CA 0.089 62.345 62.100 0.259 0.000 1.127 82 T CB 1.845 70.915 68.868 0.337 0.000 0.952 82 T HN 0.233 nan 8.240 nan 0.000 0.540 83 T N 0.117 114.811 114.554 0.232 0.000 2.906 83 T HA 0.751 5.099 4.350 -0.003 0.000 0.295 83 T C -1.229 173.603 174.700 0.220 0.000 1.061 83 T CA -1.171 60.954 62.100 0.042 0.000 1.000 83 T CB 1.373 70.189 68.868 -0.086 0.000 1.103 83 T HN 1.077 nan 8.240 nan 0.000 0.486 84 W N 0.701 122.030 121.300 0.047 0.000 3.137 84 W HA 0.689 5.348 4.660 -0.003 0.000 0.324 84 W C -0.556 175.982 176.519 0.033 0.000 1.253 84 W CA -0.975 56.398 57.345 0.046 0.000 1.183 84 W CB 0.487 30.003 29.460 0.093 0.000 1.424 84 W HN 0.434 nan 8.180 nan 0.000 0.566 85 D N 0.765 121.320 120.400 0.258 0.000 2.162 85 D HA 0.034 4.672 4.640 -0.003 0.000 0.205 85 D C 0.030 176.557 176.300 0.379 0.000 0.964 85 D CA 1.201 55.322 54.000 0.201 0.000 0.847 85 D CB 0.488 41.356 40.800 0.113 0.000 0.988 85 D HN 0.102 nan 8.370 nan 0.000 0.480 86 V N 1.332 121.476 119.914 0.383 0.000 2.569 86 V HA 0.249 4.368 4.120 -0.003 0.000 0.301 86 V C -0.805 175.324 176.094 0.057 0.000 1.044 86 V CA -1.014 61.437 62.300 0.252 0.000 0.874 86 V CB 2.108 33.992 31.823 0.102 0.000 1.002 86 V HN -0.080 nan 8.190 nan 0.000 0.424 87 F N 5.438 125.128 119.950 -0.434 0.000 2.410 87 F HA 0.645 5.170 4.527 -0.003 0.000 0.348 87 F C 0.040 175.627 175.800 -0.355 0.000 1.106 87 F CA -0.283 57.281 58.000 -0.727 0.000 1.163 87 F CB 0.866 39.042 39.000 -1.373 0.000 1.129 87 F HN 0.374 nan 8.300 nan 0.000 0.516 88 I N 5.997 126.203 120.570 -0.607 0.000 2.312 88 I HA 0.199 4.367 4.170 -0.003 0.000 0.290 88 I C -0.416 175.544 176.117 -0.262 0.000 1.008 88 I CA -0.303 60.807 61.300 -0.316 0.000 1.226 88 I CB 1.039 38.871 38.000 -0.279 0.000 1.371 88 I HN 0.553 nan 8.210 nan 0.000 0.468 89 E N 6.309 126.507 120.200 -0.004 0.000 2.249 89 E HA 0.431 4.780 4.350 -0.003 0.000 0.280 89 E C -0.582 176.013 176.600 -0.009 0.000 1.016 89 E CA -0.950 55.487 56.400 0.061 0.000 0.830 89 E CB 1.380 31.151 29.700 0.118 0.000 1.081 89 E HN 0.299 nan 8.360 nan 0.000 0.395 90 R N 2.519 123.013 120.500 -0.010 0.000 2.604 90 R HA 0.236 4.575 4.340 -0.003 0.000 0.287 90 R C -1.795 174.499 176.300 -0.009 0.000 0.970 90 R CA -2.445 53.640 56.100 -0.024 0.000 0.946 90 R CB 0.467 30.746 30.300 -0.035 0.000 1.127 90 R HN 0.401 nan 8.270 nan 0.000 0.473 91 P HA -0.048 nan 4.420 nan 0.000 0.237 91 P C 0.711 178.003 177.300 -0.013 0.000 1.178 91 P CA 0.854 63.946 63.100 -0.014 0.000 0.766 91 P CB 0.243 31.931 31.700 -0.019 0.000 0.876 92 T N -3.794 110.753 114.554 -0.011 0.000 3.107 92 T HA 0.373 4.721 4.350 -0.003 0.000 0.249 92 T C 0.989 175.689 174.700 -0.001 0.000 1.096 92 T CA -0.156 61.939 62.100 -0.009 0.000 1.012 92 T CB -0.554 68.307 68.868 -0.011 0.000 0.977 92 T HN 0.078 nan 8.240 nan 0.000 0.527 93 A N 1.831 124.655 122.820 0.006 0.000 2.540 93 A HA 0.527 4.845 4.320 -0.003 0.000 0.239 93 A C 0.402 177.999 177.584 0.021 0.000 1.061 93 A CA -0.195 51.856 52.037 0.023 0.000 0.758 93 A CB -0.236 18.789 19.000 0.042 0.000 0.991 93 A HN 1.040 nan 8.150 nan 0.000 0.502 94 V N 0.148 120.079 119.914 0.030 0.000 2.876 94 V HA 0.525 4.644 4.120 -0.003 0.000 0.312 94 V C -0.764 175.360 176.094 0.050 0.000 1.085 94 V CA -1.393 60.922 62.300 0.025 0.000 0.945 94 V CB 1.914 33.746 31.823 0.015 0.000 1.017 94 V HN 0.733 nan 8.190 nan 0.000 0.428 95 D N 2.732 123.159 120.400 0.044 0.000 2.424 95 D HA 0.375 5.013 4.640 -0.003 0.000 0.244 95 D C 1.128 177.470 176.300 0.071 0.000 1.134 95 D CA 0.762 54.814 54.000 0.086 0.000 0.881 95 D CB 1.785 42.610 40.800 0.042 0.000 1.191 95 D HN 1.029 nan 8.370 nan 0.000 0.445 96 T N -2.317 112.290 114.554 0.089 0.000 3.058 96 T HA 0.221 4.570 4.350 -0.003 0.000 0.278 96 T C 0.550 175.263 174.700 0.022 0.000 0.974 96 T CA -0.377 61.750 62.100 0.045 0.000 0.893 96 T CB -0.246 68.640 68.868 0.030 0.000 1.138 96 T HN 0.396 nan 8.240 nan 0.000 0.529 97 c N 0.340 118.965 118.600 0.040 0.000 3.157 97 c HA 0.720 5.288 4.570 -0.003 0.000 0.368 97 c C -0.595 173.555 174.090 0.100 0.000 1.623 97 c CA -1.556 54.728 56.329 -0.075 0.000 1.530 97 c CB 0.824 43.028 42.510 -0.510 0.000 2.152 97 c HN 0.566 nan 8.230 nan 0.000 0.456 98 Y N 3.650 123.937 120.300 -0.021 0.000 2.810 98 Y HA 0.180 4.728 4.550 -0.003 0.000 0.332 98 Y C -1.631 174.507 175.900 0.396 0.000 1.243 98 Y CA -0.242 58.000 58.100 0.237 0.000 1.537 98 Y CB 0.462 39.148 38.460 0.377 0.000 1.265 98 Y HN 0.454 nan 8.280 nan 0.000 0.572 99 P HA 0.046 nan 4.420 nan 0.000 0.267 99 P C -1.219 176.308 177.300 0.377 0.000 1.205 99 P CA 0.486 63.657 63.100 0.119 0.000 0.765 99 P CB 0.160 31.813 31.700 -0.078 0.000 0.828 100 F N 0.480 120.548 119.950 0.196 0.000 2.629 100 F HA 0.759 5.284 4.527 -0.003 0.000 0.316 100 F C -1.060 174.794 175.800 0.089 0.000 1.081 100 F CA -1.375 56.728 58.000 0.172 0.000 0.954 100 F CB 1.607 40.692 39.000 0.142 0.000 1.337 100 F HN 0.263 nan 8.300 nan 0.000 0.474 101 D N -0.559 119.959 120.400 0.197 0.000 2.581 101 D HA 0.603 5.241 4.640 -0.003 0.000 0.232 101 D C -1.810 174.587 176.300 0.161 0.000 1.143 101 D CA -0.892 53.151 54.000 0.072 0.000 0.881 101 D CB 2.368 43.169 40.800 0.003 0.000 1.500 101 D HN 0.518 nan 8.370 nan 0.000 0.458 102 V N 1.500 121.514 119.914 0.167 0.000 2.325 102 V HA 0.419 4.538 4.120 -0.003 0.000 0.280 102 V C -2.320 173.811 176.094 0.063 0.000 1.016 102 V CA -1.563 60.799 62.300 0.103 0.000 0.818 102 V CB 1.060 33.018 31.823 0.225 0.000 1.019 102 V HN 0.574 nan 8.190 nan 0.000 0.434 103 P HA 0.022 nan 4.420 nan 0.000 0.263 103 P C 0.331 177.690 177.300 0.098 0.000 1.175 103 P CA 0.578 63.662 63.100 -0.027 0.000 0.761 103 P CB 0.199 31.833 31.700 -0.110 0.000 0.794 104 D N 1.935 122.418 120.400 0.138 0.000 2.704 104 D HA -0.280 4.359 4.640 -0.003 0.000 0.232 104 D C 0.464 176.936 176.300 0.287 0.000 1.183 104 D CA 0.601 54.733 54.000 0.218 0.000 0.647 104 D CB -1.406 39.537 40.800 0.238 0.000 1.013 104 D HN 0.477 nan 8.370 nan 0.000 0.415 105 Y N 0.489 120.839 120.300 0.083 0.000 2.102 105 Y HA -0.385 4.163 4.550 -0.003 0.000 0.280 105 Y C 2.126 178.012 175.900 -0.023 0.000 1.178 105 Y CA 2.547 60.664 58.100 0.028 0.000 1.146 105 Y CB -0.146 38.312 38.460 -0.003 0.000 0.968 105 Y HN 0.276 nan 8.280 nan 0.000 0.504 106 Q N -0.134 119.821 119.800 0.258 0.000 2.061 106 Q HA -0.193 4.146 4.340 -0.003 0.000 0.204 106 Q C 2.476 178.462 176.000 -0.024 0.000 0.984 106 Q CA 2.267 58.151 55.803 0.135 0.000 0.846 106 Q CB -0.550 28.264 28.738 0.127 0.000 0.902 106 Q HN 0.363 nan 8.270 nan 0.000 0.421 107 S N 0.274 115.978 115.700 0.006 0.000 2.399 107 S HA -0.093 4.376 4.470 -0.003 0.000 0.231 107 S C 1.670 176.043 174.600 -0.379 0.000 1.022 107 S CA 0.818 58.984 58.200 -0.055 0.000 0.983 107 S CB -0.234 63.068 63.200 0.171 0.000 0.803 107 S HN 0.256 nan 8.310 nan 0.000 0.480 108 L N 1.952 122.804 121.223 -0.618 0.000 2.044 108 L HA 0.096 4.435 4.340 -0.003 0.000 0.205 108 L C 2.287 178.799 176.870 -0.597 0.000 1.075 108 L CA 1.637 55.910 54.840 -0.945 0.000 0.747 108 L CB -0.525 40.993 42.059 -0.901 0.000 0.903 108 L HN 0.098 nan 8.230 nan 0.000 0.435 109 R N -1.100 119.102 120.500 -0.497 0.000 2.083 109 R HA -0.196 4.142 4.340 -0.003 0.000 0.237 109 R C 2.534 178.680 176.300 -0.255 0.000 1.137 109 R CA 1.700 57.571 56.100 -0.381 0.000 0.951 109 R CB -0.474 29.650 30.300 -0.293 0.000 0.851 109 R HN 0.521 nan 8.270 nan 0.000 0.434 110 S N 0.143 115.724 115.700 -0.199 0.000 2.368 110 S HA -0.108 4.361 4.470 -0.003 0.000 0.225 110 S C 1.943 176.462 174.600 -0.133 0.000 1.030 110 S CA 1.241 59.369 58.200 -0.121 0.000 0.999 110 S CB -0.161 62.994 63.200 -0.075 0.000 0.844 110 S HN 0.337 nan 8.310 nan 0.000 0.459 111 I N 1.047 121.485 120.570 -0.220 0.000 2.202 111 I HA -0.162 4.006 4.170 -0.003 0.000 0.242 111 I C 2.286 178.290 176.117 -0.188 0.000 1.091 111 I CA 1.021 62.194 61.300 -0.211 0.000 1.368 111 I CB -0.379 37.419 38.000 -0.337 0.000 1.058 111 I HN 0.313 nan 8.210 nan 0.000 0.410 112 L N 0.614 121.687 121.223 -0.250 0.000 1.989 112 L HA -0.242 4.097 4.340 -0.003 0.000 0.211 112 L C 2.928 179.805 176.870 0.011 0.000 1.071 112 L CA 1.585 56.311 54.840 -0.190 0.000 0.749 112 L CB -0.857 41.026 42.059 -0.294 0.000 0.890 112 L HN 0.246 nan 8.230 nan 0.000 0.431 113 A N -0.900 121.924 122.820 0.007 0.000 1.903 113 A HA -0.306 4.012 4.320 -0.003 0.000 0.219 113 A C 2.535 180.277 177.584 0.263 0.000 1.191 113 A CA 2.496 54.653 52.037 0.199 0.000 0.638 113 A CB -0.921 18.110 19.000 0.052 0.000 0.823 113 A HN 0.391 nan 8.150 nan 0.000 0.451 114 S N -0.413 115.327 115.700 0.067 0.000 2.383 114 S HA -0.138 4.330 4.470 -0.003 0.000 0.227 114 S C 2.316 176.880 174.600 -0.061 0.000 1.026 114 S CA 1.868 60.076 58.200 0.014 0.000 0.981 114 S CB -0.475 62.716 63.200 -0.014 0.000 0.818 114 S HN 0.911 nan 8.310 nan 0.000 0.472 115 S N 0.065 115.703 115.700 -0.104 0.000 2.428 115 S HA 0.185 4.653 4.470 -0.003 0.000 0.230 115 S C 1.643 176.019 174.600 -0.372 0.000 1.014 115 S CA 1.264 59.356 58.200 -0.179 0.000 0.957 115 S CB -0.735 62.373 63.200 -0.152 0.000 0.784 115 S HN 1.234 nan 8.310 nan 0.000 0.499 116 G N -0.002 108.430 108.800 -0.613 0.000 2.136 116 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.242 116 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.242 116 G C -0.022 173.733 174.900 -1.909 0.000 0.989 116 G CA 0.340 44.564 45.100 -1.459 0.000 0.682 116 G HN 1.368 nan 8.290 nan 0.000 0.522 117 S N -1.255 113.600 115.700 -1.408 0.000 2.543 117 S HA 0.675 5.143 4.470 -0.003 0.000 0.271 117 S C 0.108 174.589 174.600 -0.199 0.000 1.148 117 S CA -0.658 57.138 58.200 -0.674 0.000 0.914 117 S CB 1.307 64.308 63.200 -0.333 0.000 1.096 117 S HN 0.600 nan 8.310 nan 0.000 0.471 118 L N 3.508 124.812 121.223 0.135 0.000 3.066 118 L HA 0.336 4.675 4.340 -0.003 0.000 0.265 118 L C 0.261 177.373 176.870 0.404 0.000 1.232 118 L CA -0.155 54.847 54.840 0.270 0.000 1.031 118 L CB 0.231 42.492 42.059 0.336 0.000 1.379 118 L HN 0.730 nan 8.230 nan 0.000 0.563 119 E N 0.404 120.771 120.200 0.279 0.000 2.129 119 E HA 0.072 4.420 4.350 -0.003 0.000 0.283 119 E C -0.737 176.005 176.600 0.238 0.000 1.080 119 E CA -0.557 55.972 56.400 0.216 0.000 0.867 119 E CB 0.767 30.511 29.700 0.073 0.000 1.056 119 E HN -0.023 nan 8.360 nan 0.000 0.404 120 F N 3.748 123.682 119.950 -0.027 0.000 2.427 120 F HA 0.232 4.757 4.527 -0.003 0.000 0.352 120 F C -0.282 175.341 175.800 -0.296 0.000 1.100 120 F CA -1.113 56.674 58.000 -0.355 0.000 1.191 120 F CB 0.557 39.360 39.000 -0.329 0.000 1.128 120 F HN 0.418 nan 8.300 nan 0.000 0.533 121 I N 6.570 126.616 120.570 -0.873 0.000 2.281 121 I HA 0.277 4.445 4.170 -0.003 0.000 0.293 121 I C 0.407 175.988 176.117 -0.893 0.000 1.085 121 I CA 0.018 60.858 61.300 -0.767 0.000 1.257 121 I CB 0.147 37.628 38.000 -0.865 0.000 1.430 121 I HN 0.666 nan 8.210 nan 0.000 0.489 122 A N 6.191 128.750 122.820 -0.435 0.000 2.445 122 A HA 0.492 4.810 4.320 -0.003 0.000 0.242 122 A C 0.132 177.646 177.584 -0.117 0.000 1.075 122 A CA -0.115 51.813 52.037 -0.183 0.000 0.777 122 A CB 0.252 19.301 19.000 0.082 0.000 1.013 122 A HN 0.697 nan 8.150 nan 0.000 0.493 123 E N 0.451 120.657 120.200 0.009 0.000 2.292 123 E HA 0.239 4.588 4.350 -0.003 0.000 0.272 123 E C -0.999 175.562 176.600 -0.065 0.000 0.881 123 E CA -0.617 55.734 56.400 -0.083 0.000 0.754 123 E CB 1.927 31.515 29.700 -0.188 0.000 1.201 123 E HN 0.767 nan 8.360 nan 0.000 0.425 124 Q N 2.835 122.536 119.800 -0.165 0.000 2.297 124 Q HA 0.229 4.567 4.340 -0.003 0.000 0.267 124 Q C -1.382 174.398 176.000 -0.368 0.000 1.006 124 Q CA 0.273 55.996 55.803 -0.132 0.000 0.896 124 Q CB 0.383 29.059 28.738 -0.104 0.000 1.186 124 Q HN 0.334 nan 8.270 nan 0.000 0.392 125 F N 0.945 120.799 119.950 -0.160 0.000 2.546 125 F HA 0.331 4.856 4.527 -0.003 0.000 0.320 125 F C 0.196 175.646 175.800 -0.582 0.000 1.076 125 F CA -0.791 56.914 58.000 -0.491 0.000 0.928 125 F CB 2.266 40.782 39.000 -0.807 0.000 1.189 125 F HN 0.432 nan 8.300 nan 0.000 0.465 126 T N -1.191 113.088 114.554 -0.459 0.000 2.874 126 T HA 0.359 4.707 4.350 -0.003 0.000 0.321 126 T C -1.238 173.217 174.700 -0.408 0.000 1.075 126 T CA -0.568 61.333 62.100 -0.331 0.000 0.966 126 T CB -0.220 68.548 68.868 -0.167 0.000 1.001 126 T HN 0.439 nan 8.240 nan 0.000 0.476 127 W N 2.948 124.271 121.300 0.038 0.000 2.357 127 W HA 0.457 5.115 4.660 -0.003 0.000 0.317 127 W C 0.182 176.674 176.519 -0.044 0.000 1.101 127 W CA -0.935 56.397 57.345 -0.022 0.000 1.380 127 W CB 0.358 29.786 29.460 -0.053 0.000 1.266 127 W HN 0.446 nan 8.180 nan 0.000 0.419 128 N N 1.953 120.724 118.700 0.118 0.000 2.422 128 N HA 0.400 5.138 4.740 -0.003 0.000 0.266 128 N C 0.663 176.182 175.510 0.014 0.000 1.007 128 N CA 0.342 53.420 53.050 0.047 0.000 0.941 128 N CB 1.571 40.069 38.487 0.019 0.000 1.115 128 N HN 0.699 nan 8.380 nan 0.000 0.492 129 G N 0.396 109.197 108.800 0.002 0.000 2.141 129 G HA2 -0.149 3.810 3.960 -0.003 0.000 0.195 129 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.195 129 G C -0.346 174.510 174.900 -0.074 0.000 1.012 129 G CA 0.267 45.353 45.100 -0.024 0.000 0.696 129 G HN 0.782 nan 8.290 nan 0.000 0.508 130 V N -4.219 115.657 119.914 -0.063 0.000 3.147 130 V HA 0.798 4.916 4.120 -0.003 0.000 0.306 130 V C 0.152 176.236 176.094 -0.016 0.000 1.209 130 V CA -1.854 60.389 62.300 -0.095 0.000 1.023 130 V CB 1.714 33.378 31.823 -0.264 0.000 1.059 130 V HN 0.253 nan 8.190 nan 0.000 0.435 131 K N 1.026 121.422 120.400 -0.006 0.000 2.202 131 K HA 0.671 4.990 4.320 -0.003 0.000 0.264 131 K C -0.246 176.353 176.600 -0.003 0.000 1.010 131 K CA -0.107 56.176 56.287 -0.007 0.000 0.940 131 K CB 1.650 34.128 32.500 -0.037 0.000 0.983 131 K HN 0.950 nan 8.250 nan 0.000 0.475 132 V N -2.032 117.887 119.914 0.009 0.000 3.155 132 V HA 0.376 4.495 4.120 -0.003 0.000 0.313 132 V C -0.763 175.336 176.094 0.007 0.000 1.162 132 V CA -0.990 61.324 62.300 0.024 0.000 1.048 132 V CB 1.723 33.607 31.823 0.102 0.000 1.092 132 V HN 0.850 nan 8.190 nan 0.000 0.447 133 D N 0.416 120.836 120.400 0.033 0.000 2.697 133 D HA -0.115 4.523 4.640 -0.003 0.000 0.238 133 D C 0.577 176.846 176.300 -0.052 0.000 1.152 133 D CA 1.476 55.497 54.000 0.035 0.000 0.666 133 D CB -1.340 39.490 40.800 0.051 0.000 1.037 133 D HN 1.383 nan 8.370 nan 0.000 0.423 134 G N 0.046 108.766 108.800 -0.135 0.000 2.491 134 G HA2 0.422 4.381 3.960 -0.003 0.000 0.238 134 G HA3 0.422 4.381 3.960 -0.003 0.000 0.238 134 G C 0.524 175.223 174.900 -0.334 0.000 1.277 134 G CA 0.402 45.280 45.100 -0.370 0.000 0.851 134 G HN 0.421 nan 8.290 nan 0.000 0.573 135 S N -0.571 114.932 115.700 -0.329 0.000 2.671 135 S HA 0.841 5.310 4.470 -0.003 0.000 0.299 135 S C -0.465 174.048 174.600 -0.146 0.000 1.116 135 S CA -0.576 57.540 58.200 -0.140 0.000 0.912 135 S CB 2.303 65.469 63.200 -0.055 0.000 1.130 135 S HN 1.041 nan 8.310 nan 0.000 0.501 136 S N -0.374 115.354 115.700 0.047 0.000 2.541 136 S HA 0.505 4.973 4.470 -0.003 0.000 0.271 136 S C 0.486 175.164 174.600 0.130 0.000 1.133 136 S CA -0.061 58.214 58.200 0.126 0.000 0.876 136 S CB 1.500 64.934 63.200 0.390 0.000 1.105 136 S HN 1.246 nan 8.310 nan 0.000 0.470 137 S N 2.435 118.201 115.700 0.110 0.000 2.562 137 S HA 0.159 4.627 4.470 -0.003 0.000 0.221 137 S C 1.420 176.076 174.600 0.095 0.000 0.975 137 S CA 0.473 58.722 58.200 0.080 0.000 0.918 137 S CB -0.107 63.124 63.200 0.052 0.000 0.772 137 S HN 0.919 nan 8.310 nan 0.000 0.531 138 A N -0.248 122.664 122.820 0.154 0.000 2.218 138 A HA 0.363 4.681 4.320 -0.003 0.000 0.209 138 A C 0.917 178.570 177.584 0.114 0.000 1.168 138 A CA 0.094 52.206 52.037 0.125 0.000 0.804 138 A CB -0.567 18.504 19.000 0.119 0.000 0.834 138 A HN 0.607 nan 8.150 nan 0.000 0.482 139 c N 1.146 119.819 118.600 0.122 0.000 2.801 139 c HA 0.629 5.198 4.570 -0.003 0.000 0.296 139 c C -0.662 173.456 174.090 0.048 0.000 1.054 139 c CA -0.949 55.411 56.329 0.051 0.000 1.442 139 c CB -1.242 41.288 42.510 0.034 0.000 1.860 139 c HN 0.419 nan 8.230 nan 0.000 0.459 140 L N 4.739 125.980 121.223 0.029 0.000 2.309 140 L HA 0.654 4.992 4.340 -0.003 0.000 0.282 140 L C 0.258 177.138 176.870 0.016 0.000 1.036 140 L CA -0.322 54.534 54.840 0.026 0.000 0.806 140 L CB 1.151 43.224 42.059 0.024 0.000 1.220 140 L HN 0.506 nan 8.230 nan 0.000 0.429 141 R N 1.549 122.060 120.500 0.019 0.000 2.483 141 R HA 0.419 4.757 4.340 -0.003 0.000 0.303 141 R C 0.381 176.692 176.300 0.017 0.000 0.987 141 R CA -0.020 56.090 56.100 0.016 0.000 0.881 141 R CB 1.672 31.983 30.300 0.018 0.000 1.177 141 R HN 0.852 nan 8.270 nan 0.000 0.451 142 G N 2.334 111.143 108.800 0.015 0.000 2.283 142 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.280 142 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.280 142 G C 0.798 175.705 174.900 0.013 0.000 1.029 142 G CA 0.659 45.767 45.100 0.013 0.000 0.840 142 G HN 1.345 nan 8.290 nan 0.000 0.505 143 G N -1.936 106.872 108.800 0.013 0.000 2.205 143 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.261 143 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.261 143 G C 0.428 175.336 174.900 0.014 0.000 0.980 143 G CA 1.155 46.262 45.100 0.013 0.000 0.632 143 G HN 1.136 nan 8.290 nan 0.000 0.533 144 R N 0.367 120.877 120.500 0.016 0.000 2.604 144 R HA 0.532 4.870 4.340 -0.003 0.000 0.287 144 R C -0.068 176.246 176.300 0.022 0.000 0.970 144 R CA -0.949 55.160 56.100 0.016 0.000 0.946 144 R CB 0.487 30.796 30.300 0.015 0.000 1.127 144 R HN 0.155 nan 8.270 nan 0.000 0.473 145 N N 0.520 119.232 118.700 0.021 0.000 2.356 145 N HA 0.028 4.766 4.740 -0.003 0.000 0.252 145 N C -0.433 175.103 175.510 0.043 0.000 1.241 145 N CA 0.523 53.592 53.050 0.031 0.000 0.861 145 N CB 0.751 39.244 38.487 0.010 0.000 1.075 145 N HN 0.481 nan 8.380 nan 0.000 0.461 146 S N 0.158 115.905 115.700 0.077 0.000 2.757 146 S HA 0.745 5.214 4.470 -0.003 0.000 0.285 146 S C -1.932 172.799 174.600 0.218 0.000 1.196 146 S CA -0.627 57.638 58.200 0.108 0.000 0.856 146 S CB 0.459 63.699 63.200 0.066 0.000 1.212 146 S HN 0.312 nan 8.310 nan 0.000 0.516 147 F N 0.396 120.325 119.950 -0.034 0.000 2.754 147 F HA 0.662 5.187 4.527 -0.003 0.000 0.320 147 F C -1.530 174.192 175.800 -0.130 0.000 1.156 147 F CA -1.713 56.234 58.000 -0.088 0.000 0.950 147 F CB 0.707 39.757 39.000 0.083 0.000 1.388 147 F HN 0.611 nan 8.300 nan 0.000 0.485 148 F N 2.073 121.634 119.950 -0.649 0.000 2.593 148 F HA 0.093 4.619 4.527 -0.003 0.000 0.393 148 F C 1.782 177.445 175.800 -0.228 0.000 1.037 148 F CA 0.784 58.498 58.000 -0.476 0.000 1.195 148 F CB 0.026 38.614 39.000 -0.686 0.000 1.034 148 F HN 0.448 nan 8.300 nan 0.000 0.552 149 S N 2.543 118.244 115.700 0.002 0.000 2.440 149 S HA -0.180 4.289 4.470 -0.003 0.000 0.238 149 S C 1.699 176.253 174.600 -0.077 0.000 1.010 149 S CA 0.752 58.948 58.200 -0.008 0.000 0.972 149 S CB -0.103 63.078 63.200 -0.030 0.000 0.774 149 S HN 0.600 nan 8.310 nan 0.000 0.501 150 R N 0.529 120.931 120.500 -0.163 0.000 2.334 150 R HA 0.501 4.840 4.340 -0.003 0.000 0.216 150 R C 0.073 176.334 176.300 -0.064 0.000 0.905 150 R CA -0.017 55.878 56.100 -0.342 0.000 1.064 150 R CB -0.586 29.337 30.300 -0.628 0.000 1.046 150 R HN 0.444 nan 8.270 nan 0.000 0.508 151 L N 0.454 121.691 121.223 0.024 0.000 2.323 151 L HA 0.454 4.792 4.340 -0.003 0.000 0.265 151 L C -0.202 176.846 176.870 0.298 0.000 1.012 151 L CA -1.006 53.901 54.840 0.113 0.000 0.820 151 L CB 1.710 43.767 42.059 -0.003 0.000 1.334 151 L HN -0.163 nan 8.230 nan 0.000 0.427 152 N N 1.068 119.899 118.700 0.220 0.000 2.531 152 N HA 0.136 4.874 4.740 -0.003 0.000 0.268 152 N C -1.526 174.043 175.510 0.099 0.000 1.023 152 N CA -0.461 52.678 53.050 0.148 0.000 0.896 152 N CB 1.258 39.725 38.487 -0.033 0.000 1.233 152 N HN 0.439 nan 8.380 nan 0.000 0.512 153 W N 7.043 128.263 121.300 -0.133 0.000 2.507 153 W HA 0.320 4.978 4.660 -0.003 0.000 0.334 153 W C -0.812 175.577 176.519 -0.217 0.000 1.165 153 W CA -0.810 56.338 57.345 -0.329 0.000 1.460 153 W CB -0.212 28.735 29.460 -0.855 0.000 1.404 153 W HN 0.380 nan 8.180 nan 0.000 0.435 154 L N 6.846 128.264 121.223 0.325 0.000 2.334 154 L HA 0.511 4.850 4.340 -0.003 0.000 0.277 154 L C 1.019 178.145 176.870 0.427 0.000 1.075 154 L CA -0.360 54.597 54.840 0.195 0.000 0.804 154 L CB 1.064 43.119 42.059 -0.007 0.000 1.174 154 L HN 0.327 nan 8.230 nan 0.000 0.438 155 T N -1.392 113.301 114.554 0.231 0.000 2.742 155 T HA 0.416 4.764 4.350 -0.003 0.000 0.282 155 T C -0.543 174.327 174.700 0.283 0.000 1.025 155 T CA -1.200 61.072 62.100 0.286 0.000 1.020 155 T CB 1.518 70.332 68.868 -0.089 0.000 1.317 155 T HN 0.607 nan 8.240 nan 0.000 0.538 156 K N 0.503 121.064 120.400 0.269 0.000 2.355 156 K HA 0.573 4.891 4.320 -0.003 0.000 0.270 156 K C 0.333 176.975 176.600 0.070 0.000 1.003 156 K CA -0.691 55.725 56.287 0.215 0.000 0.957 156 K CB 0.252 32.860 32.500 0.180 0.000 0.939 156 K HN 0.787 nan 8.250 nan 0.000 0.482 157 A N 2.548 125.400 122.820 0.053 0.000 2.406 157 A HA 0.083 4.401 4.320 -0.003 0.000 0.243 157 A C 1.123 178.713 177.584 0.010 0.000 1.082 157 A CA -0.185 51.864 52.037 0.019 0.000 0.786 157 A CB 0.014 19.024 19.000 0.017 0.000 1.029 157 A HN 0.870 nan 8.150 nan 0.000 0.495 158 T N 1.472 116.026 114.554 -0.000 0.000 2.802 158 T HA -0.104 4.244 4.350 -0.003 0.000 0.269 158 T C 0.864 175.564 174.700 0.000 0.000 1.062 158 T CA 1.773 63.869 62.100 -0.006 0.000 1.133 158 T CB -0.405 68.458 68.868 -0.008 0.000 0.852 158 T HN 0.677 nan 8.240 nan 0.000 0.485 162 N N -0.135 118.609 118.700 0.073 0.000 2.206 162 N HA -0.043 4.695 4.740 -0.003 0.000 0.226 162 N C -0.887 174.720 175.510 0.161 0.000 1.272 162 N CA 0.560 53.679 53.050 0.114 0.000 0.863 162 N CB 0.176 38.720 38.487 0.095 0.000 1.092 162 N HN 0.384 nan 8.380 nan 0.000 0.440 163 Y N 0.322 120.664 120.300 0.070 0.000 2.802 163 Y HA 0.298 4.846 4.550 -0.003 0.000 0.330 163 Y C 0.937 176.881 175.900 0.074 0.000 1.193 163 Y CA -0.617 57.536 58.100 0.089 0.000 1.427 163 Y CB -0.220 38.315 38.460 0.125 0.000 1.357 163 Y HN 0.528 nan 8.280 nan 0.000 0.501 164 G N 6.804 115.624 108.800 0.033 0.000 2.265 164 G HA2 0.072 4.031 3.960 -0.003 0.000 0.240 164 G HA3 0.072 4.031 3.960 -0.003 0.000 0.240 164 G C -2.510 172.410 174.900 0.033 0.000 1.270 164 G CA -1.000 44.121 45.100 0.034 0.000 0.901 164 G HN 0.501 nan 8.290 nan 0.000 0.507 165 P HA 0.056 nan 4.420 nan 0.000 0.264 165 P C -0.109 177.235 177.300 0.074 0.000 1.193 165 P CA 0.170 63.329 63.100 0.099 0.000 0.763 165 P CB 0.918 32.664 31.700 0.077 0.000 0.810 166 I N 3.853 124.484 120.570 0.102 0.000 2.365 166 I HA 0.248 4.416 4.170 -0.003 0.000 0.291 166 I C 0.895 177.090 176.117 0.131 0.000 1.004 166 I CA 0.141 61.517 61.300 0.128 0.000 1.311 166 I CB 0.532 38.632 38.000 0.165 0.000 1.401 166 I HN 0.356 nan 8.210 nan 0.000 0.491 167 N N 6.356 125.131 118.700 0.124 0.000 2.793 167 N HA 0.270 5.008 4.740 -0.003 0.000 0.251 167 N C -2.005 173.552 175.510 0.077 0.000 1.308 167 N CA -0.113 52.991 53.050 0.090 0.000 0.781 167 N CB 1.424 39.938 38.487 0.044 0.000 1.439 167 N HN 0.241 nan 8.380 nan 0.000 0.562 168 V N 1.409 121.399 119.914 0.127 0.000 2.735 168 V HA 0.630 4.748 4.120 -0.003 0.000 0.310 168 V C 0.032 176.210 176.094 0.140 0.000 1.061 168 V CA -0.501 61.844 62.300 0.074 0.000 0.913 168 V CB 1.941 33.745 31.823 -0.031 0.000 1.005 168 V HN 0.598 nan 8.190 nan 0.000 0.428 169 T N 3.950 118.546 114.554 0.070 0.000 2.893 169 T HA 0.606 4.955 4.350 -0.003 0.000 0.293 169 T C -1.231 173.491 174.700 0.036 0.000 1.027 169 T CA -0.707 61.424 62.100 0.053 0.000 0.988 169 T CB 1.421 70.282 68.868 -0.011 0.000 1.043 169 T HN 0.490 nan 8.240 nan 0.000 0.461 170 K N 3.281 123.706 120.400 0.042 0.000 2.397 170 K HA 0.384 4.703 4.320 -0.003 0.000 0.253 170 K C -0.649 175.941 176.600 -0.017 0.000 0.932 170 K CA -0.644 55.648 56.287 0.008 0.000 0.795 170 K CB 2.188 34.735 32.500 0.078 0.000 1.159 170 K HN 0.773 nan 8.250 nan 0.000 0.424 171 E N 2.236 122.415 120.200 -0.035 0.000 2.197 171 E HA 0.090 4.438 4.350 -0.003 0.000 0.281 171 E C -0.461 176.109 176.600 -0.051 0.000 0.995 171 E CA -0.515 55.859 56.400 -0.043 0.000 0.808 171 E CB 0.812 30.483 29.700 -0.048 0.000 1.093 171 E HN 0.271 nan 8.360 nan 0.000 0.394 172 N N 3.233 121.895 118.700 -0.062 0.000 2.466 172 N HA 0.005 4.744 4.740 -0.003 0.000 0.263 172 N C 0.007 175.446 175.510 -0.119 0.000 1.178 172 N CA 0.242 53.223 53.050 -0.115 0.000 0.983 172 N CB 0.501 38.911 38.487 -0.129 0.000 1.331 172 N HN 0.389 nan 8.380 nan 0.000 0.500 173 T N -0.086 114.400 114.554 -0.112 0.000 3.055 173 T HA 0.072 4.420 4.350 -0.003 0.000 0.265 173 T C 1.091 175.729 174.700 -0.103 0.000 1.111 173 T CA 0.511 62.559 62.100 -0.087 0.000 1.118 173 T CB 0.048 68.878 68.868 -0.063 0.000 0.909 173 T HN 0.471 nan 8.240 nan 0.000 0.501 174 G N 1.119 109.809 108.800 -0.183 0.000 2.531 174 G HA2 0.397 4.356 3.960 -0.003 0.000 0.281 174 G HA3 0.397 4.356 3.960 -0.003 0.000 0.281 174 G C 0.679 175.475 174.900 -0.174 0.000 1.382 174 G CA -0.035 44.947 45.100 -0.196 0.000 1.045 174 G HN 0.296 nan 8.290 nan 0.000 0.533 175 S N -1.671 113.973 115.700 -0.094 0.000 2.593 175 S HA 0.329 4.798 4.470 -0.003 0.000 0.236 175 S C -0.128 174.506 174.600 0.056 0.000 0.991 175 S CA -0.520 57.675 58.200 -0.008 0.000 0.963 175 S CB -0.385 62.848 63.200 0.054 0.000 0.865 175 S HN 0.736 nan 8.310 nan 0.000 0.488 176 Y N -1.132 119.175 120.300 0.011 0.000 2.570 176 Y HA 0.831 5.379 4.550 -0.003 0.000 0.345 176 Y C -0.657 175.252 175.900 0.015 0.000 1.014 176 Y CA -1.918 56.191 58.100 0.015 0.000 1.063 176 Y CB 0.757 39.230 38.460 0.022 0.000 1.272 176 Y HN -0.140 nan 8.280 nan 0.000 0.477 177 V N 3.950 123.969 119.914 0.175 0.000 2.555 177 V HA 0.279 4.398 4.120 -0.003 0.000 0.286 177 V C 0.211 176.433 176.094 0.213 0.000 1.044 177 V CA -0.484 61.884 62.300 0.113 0.000 1.026 177 V CB 0.193 32.088 31.823 0.120 0.000 0.981 177 V HN 0.771 nan 8.190 nan 0.000 0.480 178 R N 3.786 124.333 120.500 0.079 0.000 2.428 178 R HA 0.633 4.972 4.340 -0.003 0.000 0.294 178 R C -0.874 175.521 176.300 0.159 0.000 1.000 178 R CA -0.845 55.294 56.100 0.066 0.000 0.960 178 R CB 1.465 31.558 30.300 -0.345 0.000 1.076 178 R HN 0.527 nan 8.270 nan 0.000 0.475 179 L N 2.837 124.174 121.223 0.190 0.000 2.325 179 L HA 0.382 4.720 4.340 -0.003 0.000 0.281 179 L C -1.640 175.398 176.870 0.280 0.000 1.004 179 L CA -0.438 54.574 54.840 0.287 0.000 0.823 179 L CB 0.889 43.101 42.059 0.255 0.000 1.236 179 L HN 0.453 nan 8.230 nan 0.000 0.415 180 Y N 5.415 126.004 120.300 0.482 0.000 2.331 180 Y HA 0.560 5.109 4.550 -0.003 0.000 0.338 180 Y C -0.382 175.887 175.900 0.616 0.000 0.992 180 Y CA -0.505 57.939 58.100 0.574 0.000 1.121 180 Y CB 1.618 40.473 38.460 0.659 0.000 1.184 180 Y HN 0.431 nan 8.280 nan 0.000 0.469 181 L N 5.398 127.014 121.223 0.654 0.000 2.282 181 L HA 0.470 4.808 4.340 -0.003 0.000 0.288 181 L C -0.718 176.412 176.870 0.434 0.000 1.033 181 L CA -0.614 54.473 54.840 0.412 0.000 0.807 181 L CB 0.697 42.915 42.059 0.265 0.000 1.209 181 L HN 0.704 nan 8.230 nan 0.000 0.423 182 W N 2.296 123.737 121.300 0.234 0.000 3.018 182 W HA 0.836 5.494 4.660 -0.003 0.000 0.352 182 W C -0.900 175.690 176.519 0.119 0.000 1.230 182 W CA -1.108 56.331 57.345 0.156 0.000 1.162 182 W CB 1.526 31.154 29.460 0.280 0.000 1.483 182 W HN 0.539 nan 8.180 nan 0.000 0.584 183 G N -0.137 108.900 108.800 0.395 0.000 2.708 183 G HA2 0.645 4.604 3.960 -0.003 0.000 0.289 183 G HA3 0.645 4.604 3.960 -0.003 0.000 0.289 183 G C -2.373 172.697 174.900 0.282 0.000 1.416 183 G CA -0.809 44.409 45.100 0.196 0.000 0.829 183 G HN 0.473 nan 8.290 nan 0.000 0.480 184 V N 0.449 120.460 119.914 0.161 0.000 2.638 184 V HA 0.389 4.508 4.120 -0.003 0.000 0.306 184 V C -0.647 175.359 176.094 -0.147 0.000 1.052 184 V CA -0.838 61.462 62.300 -0.001 0.000 0.885 184 V CB 1.699 33.511 31.823 -0.018 0.000 0.999 184 V HN 0.868 nan 8.190 nan 0.000 0.424 185 H N 5.042 123.928 119.070 -0.306 0.000 2.652 185 H HA 0.356 4.911 4.556 -0.003 0.000 0.298 185 H C -0.840 174.374 175.328 -0.191 0.000 1.076 185 H CA -0.709 55.204 56.048 -0.225 0.000 1.360 185 H CB 0.572 30.228 29.762 -0.177 0.000 1.421 185 H HN 0.704 nan 8.280 nan 0.000 0.464 186 H N 6.868 125.854 119.070 -0.140 0.000 2.640 186 H HA 0.196 4.751 4.556 -0.003 0.000 0.297 186 H C -2.392 172.749 175.328 -0.312 0.000 1.073 186 H CA -1.934 54.019 56.048 -0.159 0.000 1.305 186 H CB 1.151 30.914 29.762 0.002 0.000 1.404 186 H HN 0.566 nan 8.280 nan 0.000 0.459 187 P HA 0.032 nan 4.420 nan 0.000 0.279 187 P C 0.850 178.188 177.300 0.064 0.000 1.252 187 P CA -0.457 62.577 63.100 -0.111 0.000 0.811 187 P CB 1.010 32.716 31.700 0.009 0.000 1.035 188 S N -0.725 115.049 115.700 0.122 0.000 2.496 188 S HA 0.101 4.570 4.470 -0.003 0.000 0.224 188 S C 0.674 175.319 174.600 0.075 0.000 0.996 188 S CA 0.462 58.723 58.200 0.102 0.000 0.927 188 S CB -0.640 62.630 63.200 0.116 0.000 0.774 188 S HN 0.607 nan 8.310 nan 0.000 0.524 189 S N -0.392 115.354 115.700 0.076 0.000 2.625 189 S HA 0.447 4.915 4.470 -0.003 0.000 0.271 189 S C -0.481 174.153 174.600 0.056 0.000 1.161 189 S CA -0.701 57.533 58.200 0.058 0.000 0.820 189 S CB 0.954 64.185 63.200 0.051 0.000 1.137 189 S HN -0.022 nan 8.310 nan 0.000 0.470 190 D N 1.054 121.480 120.400 0.044 0.000 2.149 190 D HA -0.074 4.564 4.640 -0.003 0.000 0.201 190 D C 1.289 177.610 176.300 0.034 0.000 0.972 190 D CA 1.263 55.288 54.000 0.040 0.000 0.835 190 D CB -0.503 40.316 40.800 0.032 0.000 0.966 190 D HN 0.582 nan 8.370 nan 0.000 0.476 191 N N 1.376 120.093 118.700 0.029 0.000 2.021 191 N HA -0.208 4.530 4.740 -0.003 0.000 0.198 191 N C 1.682 177.200 175.510 0.014 0.000 1.041 191 N CA 1.337 54.398 53.050 0.019 0.000 0.862 191 N CB -0.227 38.272 38.487 0.019 0.000 1.048 191 N HN 0.311 nan 8.380 nan 0.000 0.427 192 E N 0.155 120.374 120.200 0.032 0.000 2.072 192 E HA -0.280 4.069 4.350 -0.003 0.000 0.191 192 E C 1.931 178.543 176.600 0.020 0.000 0.985 192 E CA 0.866 57.288 56.400 0.036 0.000 0.801 192 E CB 0.022 29.782 29.700 0.100 0.000 0.750 192 E HN 0.251 nan 8.360 nan 0.000 0.452 193 Q N 0.546 120.385 119.800 0.065 0.000 1.985 193 Q HA -0.204 4.134 4.340 -0.003 0.000 0.207 193 Q C 2.187 178.210 176.000 0.038 0.000 0.996 193 Q CA 3.435 59.306 55.803 0.112 0.000 0.851 193 Q CB -0.942 27.865 28.738 0.114 0.000 0.921 193 Q HN 0.414 nan 8.270 nan 0.000 0.418 194 T N -1.873 112.694 114.554 0.021 0.000 2.788 194 T HA -0.144 4.205 4.350 -0.003 0.000 0.268 194 T C 1.491 176.164 174.700 -0.045 0.000 1.044 194 T CA 1.343 63.445 62.100 0.004 0.000 1.139 194 T CB -0.578 68.297 68.868 0.012 0.000 0.867 194 T HN 0.244 nan 8.240 nan 0.000 0.454 195 D N 1.124 121.483 120.400 -0.068 0.000 2.182 195 D HA 0.009 4.647 4.640 -0.003 0.000 0.201 195 D C 1.999 178.190 176.300 -0.183 0.000 0.986 195 D CA 0.865 54.807 54.000 -0.097 0.000 0.847 195 D CB -0.124 40.626 40.800 -0.083 0.000 0.942 195 D HN 0.425 nan 8.370 nan 0.000 0.467 196 L N -1.634 119.386 121.223 -0.339 0.000 2.286 196 L HA 0.014 4.353 4.340 -0.003 0.000 0.203 196 L C 1.060 177.529 176.870 -0.668 0.000 1.068 196 L CA 0.510 54.943 54.840 -0.678 0.000 0.811 196 L CB 0.066 41.429 42.059 -1.161 0.000 0.989 196 L HN 0.035 nan 8.230 nan 0.000 0.467 197 Y N -1.483 118.815 120.300 -0.004 0.000 2.675 197 Y HA 0.220 4.768 4.550 -0.003 0.000 0.248 197 Y C 1.404 177.263 175.900 -0.068 0.000 1.161 197 Y CA -0.350 57.675 58.100 -0.126 0.000 1.203 197 Y CB 0.496 38.748 38.460 -0.346 0.000 1.262 197 Y HN -0.010 nan 8.280 nan 0.000 0.544 198 K N -0.122 120.316 120.400 0.064 0.000 10.341 198 K HA -0.290 4.028 4.320 -0.003 0.000 0.518 198 K C 0.110 176.743 176.600 0.055 0.000 0.380 198 K CA 1.778 58.101 56.287 0.060 0.000 1.946 198 K CB -1.479 31.074 32.500 0.088 0.000 0.755 198 K HN 0.064 nan 8.250 nan 0.000 1.155 199 V N 1.677 121.625 119.914 0.057 0.000 2.788 199 V HA 0.003 4.121 4.120 -0.003 0.000 0.307 199 V C 1.892 178.010 176.094 0.040 0.000 1.069 199 V CA 0.983 63.306 62.300 0.038 0.000 1.173 199 V CB 1.126 32.956 31.823 0.011 0.000 0.925 199 V HN 0.590 nan 8.190 nan 0.000 0.492 200 A N 4.079 126.917 122.820 0.031 0.000 2.014 200 A HA 0.050 4.368 4.320 -0.003 0.000 0.218 200 A C 1.086 178.688 177.584 0.030 0.000 1.163 200 A CA 1.237 53.294 52.037 0.032 0.000 0.652 200 A CB -0.044 18.971 19.000 0.025 0.000 0.808 200 A HN 0.765 nan 8.150 nan 0.000 0.449 201 T N -0.505 114.058 114.554 0.015 0.000 3.031 201 T HA 0.533 4.881 4.350 -0.003 0.000 0.305 201 T C 0.229 174.912 174.700 -0.028 0.000 0.985 201 T CA -0.091 62.011 62.100 0.003 0.000 1.008 201 T CB 1.437 70.308 68.868 0.005 0.000 1.005 201 T HN 0.415 nan 8.240 nan 0.000 0.444 202 G N 1.668 110.430 108.800 -0.063 0.000 2.563 202 G HA2 0.749 4.708 3.960 -0.003 0.000 0.283 202 G HA3 0.749 4.708 3.960 -0.003 0.000 0.283 202 G C -0.623 174.218 174.900 -0.098 0.000 1.309 202 G CA -0.534 44.486 45.100 -0.133 0.000 1.022 202 G HN 0.717 nan 8.290 nan 0.000 0.501 203 R N -1.761 118.670 120.500 -0.114 0.000 2.633 203 R HA 0.421 4.760 4.340 -0.003 0.000 0.256 203 R C -2.172 174.077 176.300 -0.086 0.000 1.131 203 R CA -0.451 55.602 56.100 -0.079 0.000 0.994 203 R CB 1.844 32.113 30.300 -0.051 0.000 1.261 203 R HN 0.434 nan 8.270 nan 0.000 0.446 204 V N 3.001 122.863 119.914 -0.088 0.000 2.483 204 V HA 0.508 4.627 4.120 -0.003 0.000 0.297 204 V C -0.674 175.323 176.094 -0.161 0.000 1.027 204 V CA -0.586 61.648 62.300 -0.110 0.000 0.855 204 V CB 2.077 33.859 31.823 -0.068 0.000 0.995 204 V HN 0.807 nan 8.190 nan 0.000 0.424 205 T N 4.308 118.740 114.554 -0.204 0.000 2.847 205 T HA 0.603 4.951 4.350 -0.003 0.000 0.291 205 T C -0.510 173.961 174.700 -0.382 0.000 0.998 205 T CA -0.440 61.517 62.100 -0.238 0.000 0.967 205 T CB 1.595 70.371 68.868 -0.153 0.000 0.954 205 T HN 0.320 nan 8.240 nan 0.000 0.441 206 V N 3.668 123.277 119.914 -0.508 0.000 2.448 206 V HA 0.850 4.969 4.120 -0.003 0.000 0.295 206 V C -0.117 175.721 176.094 -0.427 0.000 1.025 206 V CA -0.674 61.196 62.300 -0.717 0.000 0.859 206 V CB 1.608 32.666 31.823 -1.275 0.000 0.988 206 V HN 1.076 nan 8.190 nan 0.000 0.431 207 S N 2.308 117.761 115.700 -0.413 0.000 2.570 207 S HA 0.858 5.327 4.470 -0.003 0.000 0.270 207 S C -0.496 173.971 174.600 -0.221 0.000 1.149 207 S CA -0.260 57.793 58.200 -0.245 0.000 0.837 207 S CB 2.308 65.399 63.200 -0.182 0.000 1.124 207 S HN 0.970 nan 8.310 nan 0.000 0.465 208 T N -0.939 113.533 114.554 -0.137 0.000 2.762 208 T HA 0.553 4.901 4.350 -0.003 0.000 0.272 208 T C 0.899 175.554 174.700 -0.075 0.000 0.982 208 T CA -0.994 61.045 62.100 -0.102 0.000 1.013 208 T CB 1.073 69.906 68.868 -0.059 0.000 1.309 208 T HN 0.593 nan 8.240 nan 0.000 0.572 209 R N 0.124 120.591 120.500 -0.056 0.000 2.159 209 R HA -0.045 4.293 4.340 -0.003 0.000 0.237 209 R C 2.110 178.390 176.300 -0.034 0.000 1.131 209 R CA 1.777 57.852 56.100 -0.043 0.000 0.982 209 R CB -0.214 30.066 30.300 -0.034 0.000 0.868 209 R HN 0.792 nan 8.270 nan 0.000 0.453 210 S N -1.230 114.453 115.700 -0.029 0.000 2.589 210 S HA 0.048 4.516 4.470 -0.003 0.000 0.235 210 S C -0.138 174.451 174.600 -0.019 0.000 1.051 210 S CA -0.407 57.782 58.200 -0.019 0.000 0.978 210 S CB 0.506 63.702 63.200 -0.007 0.000 0.929 210 S HN 0.225 nan 8.310 nan 0.000 0.523 211 D N 0.191 120.575 120.400 -0.027 0.000 2.579 211 D HA 0.542 5.180 4.640 -0.003 0.000 0.257 211 D C -0.977 175.293 176.300 -0.051 0.000 1.176 211 D CA -0.405 53.578 54.000 -0.029 0.000 0.914 211 D CB 1.297 42.089 40.800 -0.013 0.000 1.431 211 D HN 0.240 nan 8.370 nan 0.000 0.454 212 Q N 0.245 120.013 119.800 -0.052 0.000 2.545 212 Q HA 0.490 4.828 4.340 -0.003 0.000 0.273 212 Q C -1.947 174.016 176.000 -0.061 0.000 0.975 212 Q CA -0.687 55.073 55.803 -0.073 0.000 0.876 212 Q CB 1.842 30.534 28.738 -0.076 0.000 1.472 212 Q HN 0.657 nan 8.270 nan 0.000 0.389 213 I N 1.598 122.128 120.570 -0.066 0.000 2.619 213 I HA 0.449 4.617 4.170 -0.003 0.000 0.292 213 I C -0.810 175.253 176.117 -0.090 0.000 1.100 213 I CA -0.745 60.522 61.300 -0.055 0.000 1.043 213 I CB 2.375 40.381 38.000 0.010 0.000 1.239 213 I HN 0.518 nan 8.210 nan 0.000 0.420 214 S N 6.572 122.217 115.700 -0.092 0.000 2.594 214 S HA 0.710 5.178 4.470 -0.003 0.000 0.296 214 S C -1.110 173.438 174.600 -0.086 0.000 1.124 214 S CA -0.517 57.626 58.200 -0.095 0.000 1.011 214 S CB 0.963 64.116 63.200 -0.078 0.000 1.016 214 S HN 0.382 nan 8.310 nan 0.000 0.485 215 I N 5.043 125.560 120.570 -0.087 0.000 2.436 215 I HA 0.398 4.566 4.170 -0.003 0.000 0.289 215 I C -0.458 175.645 176.117 -0.023 0.000 1.010 215 I CA -0.837 60.431 61.300 -0.054 0.000 1.098 215 I CB 1.642 39.590 38.000 -0.087 0.000 1.266 215 I HN 0.349 nan 8.210 nan 0.000 0.434 216 V N 7.562 127.483 119.914 0.010 0.000 2.383 216 V HA 0.359 4.477 4.120 -0.003 0.000 0.275 216 V C -2.065 174.067 176.094 0.064 0.000 1.036 216 V CA -1.537 60.770 62.300 0.012 0.000 0.889 216 V CB 0.983 32.814 31.823 0.013 0.000 0.985 216 V HN 0.578 nan 8.190 nan 0.000 0.459 217 P HA 0.297 nan 4.420 nan 0.000 0.274 217 P C -1.063 176.353 177.300 0.193 0.000 1.231 217 P CA -0.393 62.765 63.100 0.096 0.000 0.790 217 P CB 0.475 32.103 31.700 -0.120 0.000 0.951 218 N N 1.360 120.286 118.700 0.376 0.000 2.372 218 N HA 0.485 5.224 4.740 -0.003 0.000 0.285 218 N C -0.549 175.037 175.510 0.125 0.000 1.008 218 N CA -0.711 52.434 53.050 0.157 0.000 0.880 218 N CB 0.774 39.296 38.487 0.058 0.000 1.239 218 N HN 0.198 nan 8.380 nan 0.000 0.484 219 I N 0.591 121.207 120.570 0.076 0.000 2.970 219 I HA 0.764 4.932 4.170 -0.003 0.000 0.310 219 I C 1.063 177.207 176.117 0.044 0.000 1.010 219 I CA -0.324 61.013 61.300 0.062 0.000 1.228 219 I CB 1.105 39.137 38.000 0.054 0.000 1.433 219 I HN 0.849 nan 8.210 nan 0.000 0.573 220 G N 1.267 110.094 108.800 0.046 0.000 2.326 220 G HA2 0.027 3.985 3.960 -0.003 0.000 0.413 220 G HA3 0.027 3.985 3.960 -0.003 0.000 0.413 220 G C -1.343 173.580 174.900 0.040 0.000 1.444 220 G CA -0.926 44.194 45.100 0.034 0.000 1.002 220 G HN 0.490 nan 8.290 nan 0.000 0.649 221 S N 0.298 116.017 115.700 0.031 0.000 2.489 221 S HA 0.691 5.160 4.470 -0.003 0.000 0.277 221 S C 0.463 175.075 174.600 0.021 0.000 1.230 221 S CA -0.296 57.923 58.200 0.032 0.000 1.053 221 S CB 1.083 64.299 63.200 0.026 0.000 0.955 221 S HN 0.635 nan 8.310 nan 0.000 0.488 222 R N 2.306 122.821 120.500 0.025 0.000 2.778 222 R HA 0.537 4.875 4.340 -0.003 0.000 0.277 222 R C -2.857 173.446 176.300 0.004 0.000 0.977 222 R CA -2.141 53.965 56.100 0.010 0.000 0.950 222 R CB 0.332 30.641 30.300 0.014 0.000 1.165 222 R HN 0.316 nan 8.270 nan 0.000 0.474 223 P HA -0.061 nan 4.420 nan 0.000 0.264 223 P C -0.673 176.618 177.300 -0.015 0.000 1.179 223 P CA 0.241 63.334 63.100 -0.012 0.000 0.763 223 P CB 0.503 32.191 31.700 -0.020 0.000 0.806 224 R N 1.967 122.460 120.500 -0.012 0.000 2.449 224 R HA 0.190 4.528 4.340 -0.003 0.000 0.296 224 R C -0.513 175.769 176.300 -0.030 0.000 1.047 224 R CA -0.040 56.050 56.100 -0.016 0.000 1.018 224 R CB -0.018 30.279 30.300 -0.006 0.000 0.962 224 R HN 0.274 nan 8.270 nan 0.000 0.428 225 V N 4.262 124.147 119.914 -0.049 0.000 2.540 225 V HA 0.277 4.396 4.120 -0.003 0.000 0.302 225 V C 0.730 176.792 176.094 -0.054 0.000 1.035 225 V CA -0.975 61.292 62.300 -0.054 0.000 0.873 225 V CB 1.595 33.376 31.823 -0.070 0.000 0.992 225 V HN 0.805 nan 8.190 nan 0.000 0.428 226 R N 3.379 123.862 120.500 -0.029 0.000 3.322 226 R HA -0.249 4.090 4.340 -0.003 0.000 0.253 226 R C 0.984 177.279 176.300 -0.008 0.000 0.987 226 R CA 0.901 56.994 56.100 -0.012 0.000 0.666 226 R CB -1.425 28.872 30.300 -0.005 0.000 1.072 226 R HN 0.992 nan 8.270 nan 0.000 0.447 227 N N -1.160 117.535 118.700 -0.007 0.000 2.863 227 N HA -0.209 4.529 4.740 -0.003 0.000 0.245 227 N C -1.145 174.369 175.510 0.006 0.000 1.001 227 N CA 1.939 54.992 53.050 0.005 0.000 0.901 227 N CB -0.204 38.294 38.487 0.019 0.000 1.124 227 N HN 0.525 nan 8.380 nan 0.000 0.582 228 Q N -0.602 119.179 119.800 -0.033 0.000 2.333 228 Q HA 0.383 4.721 4.340 -0.003 0.000 0.267 228 Q C 0.427 176.400 176.000 -0.043 0.000 1.012 228 Q CA -0.134 55.642 55.803 -0.047 0.000 0.824 228 Q CB 1.691 30.308 28.738 -0.203 0.000 1.290 228 Q HN 0.165 nan 8.270 nan 0.000 0.449 229 S N 1.231 116.953 115.700 0.037 0.000 2.502 229 S HA 0.185 4.653 4.470 -0.003 0.000 0.215 229 S C 0.700 175.356 174.600 0.094 0.000 1.009 229 S CA 0.418 58.648 58.200 0.050 0.000 0.908 229 S CB 0.322 63.559 63.200 0.061 0.000 0.801 229 S HN 0.688 nan 8.310 nan 0.000 0.505 230 G N 1.092 110.006 108.800 0.189 0.000 2.588 230 G HA2 0.605 4.563 3.960 -0.003 0.000 0.281 230 G HA3 0.605 4.563 3.960 -0.003 0.000 0.281 230 G C -0.687 174.421 174.900 0.345 0.000 1.236 230 G CA -0.586 44.705 45.100 0.320 0.000 0.969 230 G HN 0.308 nan 8.290 nan 0.000 0.504 231 R N -1.222 119.568 120.500 0.484 0.000 2.774 231 R HA 0.438 4.776 4.340 -0.003 0.000 0.272 231 R C -1.263 175.432 176.300 0.658 0.000 1.000 231 R CA -0.797 55.617 56.100 0.524 0.000 0.906 231 R CB 1.900 32.384 30.300 0.306 0.000 1.227 231 R HN 0.429 nan 8.270 nan 0.000 0.468 232 I N 0.754 121.683 120.570 0.598 0.000 2.377 232 I HA 0.236 4.405 4.170 -0.003 0.000 0.293 232 I C 0.064 176.366 176.117 0.309 0.000 0.987 232 I CA -0.235 61.282 61.300 0.363 0.000 1.185 232 I CB 1.970 40.101 38.000 0.218 0.000 1.341 232 I HN 0.302 nan 8.210 nan 0.000 0.455 233 S N 6.576 122.426 115.700 0.250 0.000 2.457 233 S HA 0.512 4.981 4.470 -0.003 0.000 0.289 233 S C -0.148 174.392 174.600 -0.101 0.000 1.163 233 S CA -0.530 57.745 58.200 0.125 0.000 1.078 233 S CB 0.654 64.038 63.200 0.307 0.000 0.987 233 S HN 0.247 nan 8.310 nan 0.000 0.482 234 I N 4.025 124.430 120.570 -0.275 0.000 2.342 234 I HA 0.372 4.540 4.170 -0.003 0.000 0.291 234 I C -0.514 175.179 176.117 -0.707 0.000 1.010 234 I CA -0.321 60.753 61.300 -0.376 0.000 1.308 234 I CB 0.201 38.031 38.000 -0.284 0.000 1.400 234 I HN 0.591 nan 8.210 nan 0.000 0.488 235 Y N 4.831 124.743 120.300 -0.645 0.000 2.630 235 Y HA 0.582 5.130 4.550 -0.003 0.000 0.337 235 Y C -0.290 175.152 175.900 -0.765 0.000 1.051 235 Y CA -0.639 56.926 58.100 -0.890 0.000 1.121 235 Y CB 2.023 39.459 38.460 -1.706 0.000 1.299 235 Y HN 0.658 nan 8.280 nan 0.000 0.498 236 W N -0.665 120.425 121.300 -0.349 0.000 3.127 236 W HA 0.818 5.476 4.660 -0.003 0.000 0.330 236 W C -2.215 174.461 176.519 0.262 0.000 1.187 236 W CA -1.065 56.263 57.345 -0.029 0.000 1.198 236 W CB 1.395 30.858 29.460 0.004 0.000 1.408 236 W HN 0.366 nan 8.180 nan 0.000 0.529 237 T N 3.951 118.880 114.554 0.625 0.000 2.928 237 T HA 0.530 4.878 4.350 -0.003 0.000 0.296 237 T C -0.596 174.405 174.700 0.501 0.000 1.000 237 T CA -0.632 61.743 62.100 0.459 0.000 0.989 237 T CB 1.036 70.162 68.868 0.431 0.000 1.005 237 T HN 0.477 nan 8.240 nan 0.000 0.442 238 L N 2.384 123.833 121.223 0.376 0.000 2.379 238 L HA 0.815 5.153 4.340 -0.003 0.000 0.269 238 L C -0.497 176.507 176.870 0.223 0.000 1.084 238 L CA -1.002 54.028 54.840 0.316 0.000 0.802 238 L CB 1.158 43.377 42.059 0.267 0.000 1.175 238 L HN 0.327 nan 8.230 nan 0.000 0.448 239 V N 1.664 121.693 119.914 0.192 0.000 2.532 239 V HA 0.281 4.399 4.120 -0.003 0.000 0.294 239 V C -0.388 175.736 176.094 0.049 0.000 1.036 239 V CA -0.967 61.403 62.300 0.116 0.000 0.876 239 V CB 1.438 33.356 31.823 0.158 0.000 1.012 239 V HN 0.669 nan 8.190 nan 0.000 0.432 240 N N 4.415 123.132 118.700 0.028 0.000 2.444 240 N HA 0.292 5.030 4.740 -0.003 0.000 0.255 240 N C -2.586 172.900 175.510 -0.040 0.000 1.255 240 N CA -1.401 51.651 53.050 0.003 0.000 0.933 240 N CB 0.563 39.057 38.487 0.011 0.000 1.143 240 N HN 0.314 nan 8.380 nan 0.000 0.453 241 P HA -0.014 nan 4.420 nan 0.000 0.260 241 P C 0.847 178.116 177.300 -0.051 0.000 1.172 241 P CA 1.086 64.139 63.100 -0.078 0.000 0.760 241 P CB 0.139 31.805 31.700 -0.056 0.000 0.773 242 G N 2.047 110.813 108.800 -0.058 0.000 2.279 242 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.223 242 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.223 242 G C 0.369 175.245 174.900 -0.040 0.000 1.015 242 G CA 0.064 45.138 45.100 -0.043 0.000 0.621 242 G HN 0.584 nan 8.290 nan 0.000 0.506 243 D N 0.811 121.188 120.400 -0.038 0.000 2.411 243 D HA 0.712 5.350 4.640 -0.003 0.000 0.251 243 D C 0.403 176.678 176.300 -0.042 0.000 1.201 243 D CA 0.515 54.494 54.000 -0.034 0.000 0.996 243 D CB 1.264 42.050 40.800 -0.023 0.000 1.101 243 D HN 0.236 nan 8.370 nan 0.000 0.504 244 S N -0.337 115.333 115.700 -0.051 0.000 2.632 244 S HA 0.615 5.083 4.470 -0.003 0.000 0.289 244 S C -0.562 173.977 174.600 -0.101 0.000 1.115 244 S CA -0.711 57.451 58.200 -0.064 0.000 0.889 244 S CB 1.565 64.728 63.200 -0.063 0.000 1.116 244 S HN 0.472 nan 8.310 nan 0.000 0.486 245 I N 1.573 122.056 120.570 -0.145 0.000 2.608 245 I HA 0.605 4.773 4.170 -0.003 0.000 0.295 245 I C -1.785 174.152 176.117 -0.300 0.000 1.049 245 I CA -1.061 60.065 61.300 -0.290 0.000 1.063 245 I CB 0.958 38.691 38.000 -0.445 0.000 1.248 245 I HN 0.601 nan 8.210 nan 0.000 0.424 246 I N 6.821 127.155 120.570 -0.393 0.000 2.465 246 I HA 0.334 4.502 4.170 -0.003 0.000 0.291 246 I C -1.295 174.519 176.117 -0.505 0.000 1.014 246 I CA -0.530 60.601 61.300 -0.282 0.000 1.093 246 I CB 1.813 39.719 38.000 -0.156 0.000 1.267 246 I HN 0.406 nan 8.210 nan 0.000 0.431 247 F N 4.236 124.107 119.950 -0.131 0.000 2.308 247 F HA 0.329 4.854 4.527 -0.003 0.000 0.370 247 F C 0.219 175.977 175.800 -0.071 0.000 1.100 247 F CA -0.558 57.348 58.000 -0.156 0.000 1.108 247 F CB 0.687 39.664 39.000 -0.038 0.000 1.293 247 F HN 0.384 nan 8.300 nan 0.000 0.478 248 N N 2.013 120.703 118.700 -0.017 0.000 2.446 248 N HA 0.499 5.237 4.740 -0.003 0.000 0.265 248 N C -1.288 174.221 175.510 -0.002 0.000 0.975 248 N CA -0.092 52.961 53.050 0.004 0.000 0.928 248 N CB 1.232 39.692 38.487 -0.045 0.000 1.160 248 N HN 0.405 nan 8.380 nan 0.000 0.495 249 S N 3.629 119.366 115.700 0.062 0.000 2.546 249 S HA 0.454 4.922 4.470 -0.003 0.000 0.272 249 S C -0.006 174.692 174.600 0.163 0.000 1.140 249 S CA -0.641 57.605 58.200 0.076 0.000 0.920 249 S CB 0.592 63.843 63.200 0.084 0.000 1.083 249 S HN 0.465 nan 8.310 nan 0.000 0.476 250 I N 2.965 123.590 120.570 0.092 0.000 3.783 250 I HA 0.371 4.540 4.170 -0.003 0.000 0.310 250 I C 1.172 177.264 176.117 -0.041 0.000 1.274 250 I CA 0.823 62.181 61.300 0.097 0.000 1.294 250 I CB -0.062 37.953 38.000 0.025 0.000 1.051 250 I HN 0.832 nan 8.210 nan 0.000 0.435 251 G N 0.222 108.881 108.800 -0.234 0.000 2.361 251 G HA2 0.253 4.211 3.960 -0.003 0.000 0.299 251 G HA3 0.253 4.211 3.960 -0.003 0.000 0.299 251 G C -0.248 174.246 174.900 -0.676 0.000 1.544 251 G CA -0.525 44.055 45.100 -0.865 0.000 0.860 251 G HN -0.005 nan 8.290 nan 0.000 0.610 252 N N -2.549 115.456 118.700 -1.157 0.000 2.925 252 N HA -0.171 4.567 4.740 -0.003 0.000 0.244 252 N C 0.117 175.408 175.510 -0.366 0.000 1.000 252 N CA 1.057 53.533 53.050 -0.957 0.000 0.895 252 N CB -1.215 36.891 38.487 -0.635 0.000 1.119 252 N HN 1.107 nan 8.380 nan 0.000 0.569 253 L N 1.209 122.319 121.223 -0.188 0.000 2.360 253 L HA 0.378 4.716 4.340 -0.003 0.000 0.276 253 L C -0.181 176.619 176.870 -0.117 0.000 1.121 253 L CA -0.199 54.587 54.840 -0.089 0.000 0.845 253 L CB 0.344 42.355 42.059 -0.079 0.000 1.143 253 L HN 0.040 nan 8.230 nan 0.000 0.452 254 I N 6.130 126.652 120.570 -0.081 0.000 2.291 254 I HA 0.371 4.540 4.170 -0.003 0.000 0.290 254 I C 0.604 176.675 176.117 -0.075 0.000 1.050 254 I CA -0.277 60.962 61.300 -0.102 0.000 1.245 254 I CB 0.263 38.212 38.000 -0.084 0.000 1.405 254 I HN 0.793 nan 8.210 nan 0.000 0.478 255 A N 10.270 132.924 122.820 -0.277 0.000 2.302 255 A HA 0.756 5.075 4.320 -0.003 0.000 0.285 255 A C -2.306 175.114 177.584 -0.274 0.000 1.105 255 A CA -1.212 50.498 52.037 -0.544 0.000 0.816 255 A CB 0.221 18.378 19.000 -1.405 0.000 1.067 255 A HN 0.463 nan 8.150 nan 0.000 0.489 256 P HA 0.285 nan 4.420 nan 0.000 0.276 256 P C -0.432 176.908 177.300 0.067 0.000 1.244 256 P CA -0.282 62.832 63.100 0.023 0.000 0.801 256 P CB 0.916 32.717 31.700 0.168 0.000 1.006 257 R N 0.342 121.077 120.500 0.391 0.000 2.432 257 R HA 0.448 4.786 4.340 -0.003 0.000 0.260 257 R C 0.938 177.652 176.300 0.688 0.000 0.935 257 R CA 0.044 56.481 56.100 0.561 0.000 1.080 257 R CB 0.451 31.035 30.300 0.473 0.000 1.155 257 R HN 0.782 nan 8.270 nan 0.000 0.531 258 G N 0.461 109.637 108.800 0.626 0.000 2.334 258 G HA2 -0.036 3.923 3.960 -0.003 0.000 0.249 258 G HA3 -0.036 3.923 3.960 -0.003 0.000 0.249 258 G C -1.678 173.087 174.900 -0.225 0.000 1.327 258 G CA -0.752 44.401 45.100 0.087 0.000 0.979 258 G HN 0.273 nan 8.290 nan 0.000 0.471 259 H N -1.445 117.052 119.070 -0.955 0.000 2.990 259 H HA 0.681 5.236 4.556 -0.003 0.000 0.343 259 H C -1.865 173.046 175.328 -0.694 0.000 1.270 259 H CA -0.841 54.752 56.048 -0.758 0.000 1.118 259 H CB 1.267 30.403 29.762 -1.043 0.000 1.861 259 H HN 0.560 nan 8.280 nan 0.000 0.544 260 Y N 0.525 120.808 120.300 -0.029 0.000 2.457 260 Y HA 0.265 4.813 4.550 -0.003 0.000 0.333 260 Y C 0.678 176.648 175.900 0.118 0.000 1.119 260 Y CA -0.833 57.272 58.100 0.008 0.000 1.143 260 Y CB 1.993 40.498 38.460 0.075 0.000 1.230 260 Y HN 0.512 nan 8.280 nan 0.000 0.469 261 K N 3.234 123.734 120.400 0.166 0.000 2.227 261 K HA 0.424 4.742 4.320 -0.003 0.000 0.280 261 K C -1.180 175.449 176.600 0.048 0.000 1.041 261 K CA -0.248 56.060 56.287 0.036 0.000 0.905 261 K CB 0.412 32.646 32.500 -0.443 0.000 1.068 261 K HN 0.671 nan 8.250 nan 0.000 0.470 262 I N 3.640 124.287 120.570 0.129 0.000 2.291 262 I HA 0.030 4.198 4.170 -0.003 0.000 0.290 262 I C -0.055 176.084 176.117 0.037 0.000 1.050 262 I CA -0.325 61.014 61.300 0.065 0.000 1.245 262 I CB 1.507 39.562 38.000 0.091 0.000 1.405 262 I HN 0.575 nan 8.210 nan 0.000 0.478 263 S N 7.518 123.200 115.700 -0.029 0.000 2.400 263 S HA 0.221 4.690 4.470 -0.003 0.000 0.295 263 S C 0.117 174.698 174.600 -0.032 0.000 1.113 263 S CA -0.716 57.460 58.200 -0.041 0.000 1.064 263 S CB 0.022 63.167 63.200 -0.093 0.000 0.990 263 S HN 0.599 nan 8.310 nan 0.000 0.502 267 T N 2.993 117.535 114.554 -0.020 0.000 2.829 267 T HA 0.442 4.790 4.350 -0.003 0.000 0.280 267 T C 0.026 174.712 174.700 -0.023 0.000 0.999 267 T CA -0.908 61.171 62.100 -0.034 0.000 0.983 267 T CB 1.577 70.404 68.868 -0.069 0.000 0.968 267 T HN 0.544 nan 8.240 nan 0.000 0.446 268 K N 2.232 122.623 120.400 -0.015 0.000 2.146 268 K HA 0.266 4.584 4.320 -0.003 0.000 0.220 268 K C -0.495 176.116 176.600 0.018 0.000 1.227 268 K CA 0.157 56.448 56.287 0.006 0.000 1.185 268 K CB -0.358 32.148 32.500 0.009 0.000 1.333 268 K HN 0.234 nan 8.250 nan 0.000 0.242 269 S N 0.992 116.711 115.700 0.031 0.000 2.549 269 S HA 0.547 5.016 4.470 -0.003 0.000 0.280 269 S C -1.068 173.631 174.600 0.165 0.000 1.109 269 S CA -0.660 57.596 58.200 0.094 0.000 0.905 269 S CB 2.266 65.445 63.200 -0.035 0.000 1.081 269 S HN 0.651 nan 8.310 nan 0.000 0.477 270 T N 0.246 114.969 114.554 0.281 0.000 2.661 270 T HA 0.616 4.964 4.350 -0.003 0.000 0.305 270 T C -1.971 172.846 174.700 0.194 0.000 1.441 270 T CA -0.356 61.864 62.100 0.200 0.000 0.999 270 T CB 1.245 70.178 68.868 0.109 0.000 1.650 270 T HN 0.551 nan 8.240 nan 0.000 0.489 271 V N 2.245 122.213 119.914 0.089 0.000 2.680 271 V HA 0.915 5.034 4.120 -0.003 0.000 0.309 271 V C -1.492 174.623 176.094 0.034 0.000 1.052 271 V CA -0.753 61.577 62.300 0.050 0.000 0.908 271 V CB 1.526 33.347 31.823 -0.003 0.000 1.001 271 V HN 0.886 nan 8.190 nan 0.000 0.431 272 L N 5.800 127.035 121.223 0.021 0.000 2.349 272 L HA 0.603 4.941 4.340 -0.003 0.000 0.278 272 L C -0.311 176.554 176.870 -0.009 0.000 0.996 272 L CA -0.196 54.643 54.840 -0.002 0.000 0.825 272 L CB 1.646 43.696 42.059 -0.014 0.000 1.243 272 L HN 0.682 nan 8.230 nan 0.000 0.412 273 K N 3.398 123.792 120.400 -0.011 0.000 2.262 273 K HA 0.459 4.778 4.320 -0.003 0.000 0.288 273 K C -0.605 175.976 176.600 -0.031 0.000 1.090 273 K CA 0.070 56.349 56.287 -0.014 0.000 0.918 273 K CB 0.508 33.002 32.500 -0.011 0.000 1.139 273 K HN 0.678 nan 8.250 nan 0.000 0.462 274 S N 1.514 117.191 115.700 -0.038 0.000 2.661 274 S HA 0.244 4.712 4.470 -0.003 0.000 0.285 274 S C -0.332 174.243 174.600 -0.042 0.000 1.138 274 S CA -0.685 57.488 58.200 -0.044 0.000 0.855 274 S CB 1.562 64.733 63.200 -0.050 0.000 1.136 274 S HN 0.610 nan 8.310 nan 0.000 0.484 275 D N 0.206 120.583 120.400 -0.038 0.000 2.454 275 D HA 0.271 4.909 4.640 -0.003 0.000 0.219 275 D C -0.291 175.993 176.300 -0.026 0.000 1.081 275 D CA 0.430 54.412 54.000 -0.030 0.000 0.867 275 D CB 0.338 41.123 40.800 -0.024 0.000 1.054 275 D HN 0.270 nan 8.370 nan 0.000 0.500 276 K N 1.603 121.988 120.400 -0.026 0.000 2.237 276 K HA 0.206 4.524 4.320 -0.003 0.000 0.270 276 K C 0.685 177.272 176.600 -0.022 0.000 1.015 276 K CA -0.351 55.928 56.287 -0.014 0.000 0.949 276 K CB 0.970 33.468 32.500 -0.002 0.000 0.976 276 K HN 0.245 nan 8.250 nan 0.000 0.472 277 R N 1.301 121.792 120.500 -0.015 0.000 2.615 277 R HA 0.320 4.659 4.340 -0.003 0.000 0.270 277 R C 0.087 176.374 176.300 -0.022 0.000 1.081 277 R CA -0.483 55.604 56.100 -0.022 0.000 1.154 277 R CB 0.132 30.422 30.300 -0.017 0.000 1.063 277 R HN 0.419 nan 8.270 nan 0.000 0.519 278 I N 2.081 122.633 120.570 -0.031 0.000 2.416 278 I HA 0.144 4.312 4.170 -0.003 0.000 0.288 278 I C 1.015 177.122 176.117 -0.016 0.000 1.051 278 I CA 0.139 61.422 61.300 -0.028 0.000 1.375 278 I CB 1.252 39.228 38.000 -0.041 0.000 1.407 278 I HN 0.859 nan 8.210 nan 0.000 0.516 279 G N 3.090 111.885 108.800 -0.009 0.000 2.574 279 G HA2 0.326 4.284 3.960 -0.003 0.000 0.248 279 G HA3 0.326 4.284 3.960 -0.003 0.000 0.248 279 G C 0.399 175.297 174.900 -0.004 0.000 1.422 279 G CA -0.024 45.073 45.100 -0.004 0.000 1.051 279 G HN 0.608 nan 8.290 nan 0.000 0.560 280 S N -1.891 113.808 115.700 -0.001 0.000 2.819 280 S HA 0.141 4.610 4.470 -0.003 0.000 0.249 280 S C 0.928 175.529 174.600 0.002 0.000 1.030 280 S CA -0.006 58.193 58.200 -0.000 0.000 1.052 280 S CB -1.243 61.957 63.200 -0.001 0.000 1.017 280 S HN 0.942 nan 8.310 nan 0.000 0.576 281 c N 1.412 120.014 118.600 0.004 0.000 2.633 281 c HA 0.744 5.312 4.570 -0.003 0.000 0.345 281 c C 0.497 174.591 174.090 0.007 0.000 1.384 281 c CA -0.434 55.898 56.329 0.006 0.000 2.418 281 c CB -0.285 42.230 42.510 0.009 0.000 2.425 281 c HN 0.373 nan 8.230 nan 0.000 0.705 282 T N 1.721 116.280 114.554 0.008 0.000 2.786 282 T HA 0.624 4.972 4.350 -0.003 0.000 0.283 282 T C -0.475 174.232 174.700 0.012 0.000 0.992 282 T CA 0.009 62.115 62.100 0.009 0.000 0.954 282 T CB 1.039 69.911 68.868 0.007 0.000 0.934 282 T HN 1.109 nan 8.240 nan 0.000 0.440 283 S N 3.738 119.446 115.700 0.014 0.000 2.543 283 S HA 0.528 4.996 4.470 -0.003 0.000 0.273 283 S C -2.568 172.043 174.600 0.017 0.000 1.152 283 S CA -1.285 56.925 58.200 0.017 0.000 0.910 283 S CB 1.990 65.204 63.200 0.022 0.000 1.105 283 S HN 0.358 nan 8.310 nan 0.000 0.465 284 P HA 0.252 nan 4.420 nan 0.000 0.255 284 P C 0.025 177.337 177.300 0.020 0.000 1.301 284 P CA 0.068 63.178 63.100 0.017 0.000 0.817 284 P CB -0.472 31.236 31.700 0.013 0.000 1.259 285 c N 1.268 119.881 118.600 0.023 0.000 2.442 285 c HA 0.518 5.086 4.570 -0.003 0.000 0.335 285 c C -0.778 173.327 174.090 0.024 0.000 1.134 285 c CA -0.822 55.522 56.329 0.025 0.000 1.344 285 c CB -0.679 41.848 42.510 0.029 0.000 1.956 285 c HN 0.031 nan 8.230 nan 0.000 0.438 286 L N 5.912 127.145 121.223 0.017 0.000 2.317 286 L HA 0.698 5.037 4.340 -0.003 0.000 0.281 286 L C 0.734 177.600 176.870 -0.007 0.000 1.024 286 L CA 0.010 54.854 54.840 0.007 0.000 0.810 286 L CB 2.153 44.214 42.059 0.004 0.000 1.240 286 L HN 0.823 nan 8.230 nan 0.000 0.427 287 T N -3.288 111.250 114.554 -0.025 0.000 2.926 287 T HA 0.201 4.549 4.350 -0.003 0.000 0.289 287 T C 0.731 175.388 174.700 -0.073 0.000 1.054 287 T CA -0.679 61.388 62.100 -0.056 0.000 1.015 287 T CB 1.821 70.640 68.868 -0.081 0.000 1.167 287 T HN 0.690 nan 8.240 nan 0.000 0.526 288 D N 0.302 120.650 120.400 -0.086 0.000 2.263 288 D HA -0.128 4.511 4.640 -0.003 0.000 0.208 288 D C 1.210 177.446 176.300 -0.107 0.000 0.971 288 D CA 0.918 54.868 54.000 -0.083 0.000 0.867 288 D CB -0.017 40.736 40.800 -0.079 0.000 0.929 288 D HN 0.632 nan 8.370 nan 0.000 0.492 289 K N 0.036 120.332 120.400 -0.174 0.000 2.379 289 K HA 0.315 4.633 4.320 -0.003 0.000 0.194 289 K C 0.976 177.404 176.600 -0.286 0.000 1.031 289 K CA 0.512 56.627 56.287 -0.287 0.000 1.037 289 K CB 0.989 33.191 32.500 -0.497 0.000 0.824 289 K HN 0.311 nan 8.250 nan 0.000 0.516 290 G N 0.215 108.932 108.800 -0.138 0.000 2.359 290 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.303 290 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.303 290 G C -1.243 173.679 174.900 0.035 0.000 1.293 290 G CA -0.969 44.146 45.100 0.025 0.000 0.964 290 G HN -0.033 nan 8.290 nan 0.000 0.531 291 S N -0.771 114.980 115.700 0.084 0.000 2.617 291 S HA 0.726 5.195 4.470 -0.003 0.000 0.283 291 S C 0.196 174.853 174.600 0.094 0.000 1.189 291 S CA -0.372 57.867 58.200 0.064 0.000 1.036 291 S CB 1.100 64.327 63.200 0.045 0.000 1.014 291 S HN 0.549 nan 8.310 nan 0.000 0.522 292 I N 2.285 122.897 120.570 0.070 0.000 2.354 292 I HA 0.296 4.464 4.170 -0.003 0.000 0.292 292 I C -0.267 175.878 176.117 0.047 0.000 0.989 292 I CA -0.266 61.078 61.300 0.074 0.000 1.188 292 I CB 1.455 39.498 38.000 0.072 0.000 1.342 292 I HN 0.465 nan 8.210 nan 0.000 0.457 293 Q N 5.165 124.989 119.800 0.041 0.000 2.454 293 Q HA 0.530 4.869 4.340 -0.003 0.000 0.255 293 Q C -1.001 175.011 176.000 0.020 0.000 1.034 293 Q CA -0.347 55.471 55.803 0.025 0.000 0.736 293 Q CB 2.014 30.763 28.738 0.020 0.000 1.210 293 Q HN 0.594 nan 8.270 nan 0.000 0.500 294 S N 1.164 116.873 115.700 0.014 0.000 2.558 294 S HA 0.187 4.655 4.470 -0.003 0.000 0.277 294 S C -1.003 173.594 174.600 -0.005 0.000 1.143 294 S CA -0.612 57.593 58.200 0.008 0.000 0.865 294 S CB 1.069 64.280 63.200 0.019 0.000 1.102 294 S HN 0.574 nan 8.310 nan 0.000 0.454 295 D N 1.692 122.083 120.400 -0.014 0.000 2.349 295 D HA 0.111 4.749 4.640 -0.003 0.000 0.214 295 D C -0.119 176.150 176.300 -0.052 0.000 1.063 295 D CA 0.021 54.003 54.000 -0.029 0.000 0.847 295 D CB 0.290 41.074 40.800 -0.026 0.000 0.933 295 D HN 0.397 nan 8.370 nan 0.000 0.513 296 K N 2.271 122.646 120.400 -0.043 0.000 2.448 296 K HA 0.043 4.362 4.320 -0.003 0.000 0.278 296 K C -1.456 175.054 176.600 -0.152 0.000 1.009 296 K CA -0.946 55.301 56.287 -0.067 0.000 0.995 296 K CB 1.058 33.551 32.500 -0.011 0.000 0.917 296 K HN -0.085 nan 8.250 nan 0.000 0.481 297 P HA -0.098 nan 4.420 nan 0.000 0.221 297 P C -0.290 176.568 177.300 -0.736 0.000 1.150 297 P CA 1.271 63.987 63.100 -0.639 0.000 0.800 297 P CB 0.243 31.305 31.700 -1.065 0.000 0.787 298 F N -0.469 119.484 119.950 0.004 0.000 2.611 298 F HA 0.549 5.074 4.527 -0.004 0.000 0.324 298 F C 0.271 176.074 175.800 0.006 0.000 1.061 298 F CA -1.061 56.936 58.000 -0.005 0.000 0.954 298 F CB 1.613 40.595 39.000 -0.030 0.000 1.301 298 F HN -0.275 nan 8.300 nan 0.000 0.482 299 Q N -0.148 119.783 119.800 0.217 0.000 2.522 299 Q HA 0.394 4.732 4.340 -0.003 0.000 0.285 299 Q C -1.307 174.755 176.000 0.103 0.000 0.982 299 Q CA -0.921 54.973 55.803 0.151 0.000 0.805 299 Q CB 1.623 30.457 28.738 0.162 0.000 1.457 299 Q HN 0.529 nan 8.270 nan 0.000 0.394 300 N N -0.187 118.588 118.700 0.125 0.000 2.143 300 N HA 0.079 4.818 4.740 -0.003 0.000 0.222 300 N C 0.430 176.160 175.510 0.366 0.000 1.264 300 N CA 0.402 53.526 53.050 0.124 0.000 0.897 300 N CB 0.277 38.769 38.487 0.008 0.000 1.092 300 N HN 0.283 nan 8.380 nan 0.000 0.516 301 V N -0.286 119.784 119.914 0.260 0.000 2.250 301 V HA -0.143 3.975 4.120 -0.003 0.000 0.250 301 V C 0.970 177.124 176.094 0.098 0.000 1.060 301 V CA 1.851 64.250 62.300 0.166 0.000 1.030 301 V CB -0.699 31.193 31.823 0.116 0.000 0.643 301 V HN 0.583 nan 8.190 nan 0.000 0.445 302 S N -2.329 113.408 115.700 0.062 0.000 2.558 302 S HA 0.312 4.780 4.470 -0.003 0.000 0.277 302 S C 0.588 174.836 174.600 -0.587 0.000 1.143 302 S CA -0.549 57.496 58.200 -0.259 0.000 0.865 302 S CB 1.351 64.444 63.200 -0.179 0.000 1.102 302 S HN 0.416 nan 8.310 nan 0.000 0.454 303 R N 2.568 122.471 120.500 -0.996 0.000 2.235 303 R HA 0.140 4.478 4.340 -0.003 0.000 0.213 303 R C 0.242 176.381 176.300 -0.267 0.000 1.059 303 R CA 0.602 56.279 56.100 -0.705 0.000 0.997 303 R CB -0.710 29.221 30.300 -0.615 0.000 0.884 303 R HN 0.616 nan 8.270 nan 0.000 0.462 304 I N 2.610 123.050 120.570 -0.217 0.000 2.311 304 I HA 0.175 4.343 4.170 -0.003 0.000 0.297 304 I C -0.094 175.976 176.117 -0.077 0.000 1.131 304 I CA -0.204 61.028 61.300 -0.114 0.000 1.289 304 I CB 0.959 38.901 38.000 -0.097 0.000 1.446 304 I HN 0.135 nan 8.210 nan 0.000 0.524 305 A N 7.942 130.739 122.820 -0.039 0.000 2.375 305 A HA 0.813 5.131 4.320 -0.003 0.000 0.295 305 A C -0.771 176.819 177.584 0.010 0.000 1.066 305 A CA -0.380 51.654 52.037 -0.005 0.000 0.722 305 A CB 0.864 19.879 19.000 0.025 0.000 1.206 305 A HN 0.592 nan 8.150 nan 0.000 0.435 306 I N 2.435 123.013 120.570 0.012 0.000 2.436 306 I HA 0.697 4.866 4.170 -0.003 0.000 0.289 306 I C 0.772 176.905 176.117 0.026 0.000 1.010 306 I CA 0.423 61.736 61.300 0.022 0.000 1.098 306 I CB 1.977 39.991 38.000 0.024 0.000 1.266 306 I HN 1.221 nan 8.210 nan 0.000 0.434 307 G N 5.357 114.174 108.800 0.028 0.000 2.378 307 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.198 307 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.198 307 G C -0.857 174.057 174.900 0.024 0.000 1.223 307 G CA -0.770 44.346 45.100 0.026 0.000 1.088 307 G HN 0.576 nan 8.290 nan 0.000 0.530 308 N N 0.908 119.620 118.700 0.020 0.000 2.521 308 N HA 0.518 5.256 4.740 -0.003 0.000 0.236 308 N C -0.603 174.917 175.510 0.017 0.000 1.067 308 N CA 0.171 53.230 53.050 0.015 0.000 0.939 308 N CB -0.276 38.217 38.487 0.009 0.000 1.201 308 N HN 0.741 nan 8.380 nan 0.000 0.511 309 c N 3.132 121.745 118.600 0.022 0.000 2.707 309 c HA 0.594 5.162 4.570 -0.003 0.000 0.313 309 c C -2.075 172.032 174.090 0.029 0.000 1.209 309 c CA -1.146 55.202 56.329 0.032 0.000 1.635 309 c CB 1.729 44.267 42.510 0.046 0.000 2.206 309 c HN 0.574 nan 8.230 nan 0.000 0.485 310 P HA 0.218 nan 4.420 nan 0.000 0.272 310 P C -0.796 176.566 177.300 0.102 0.000 1.223 310 P CA -0.161 62.956 63.100 0.027 0.000 0.784 310 P CB 0.367 32.089 31.700 0.036 0.000 0.923 311 K N 1.517 122.001 120.400 0.140 0.000 2.350 311 K HA 0.100 4.418 4.320 -0.003 0.000 0.279 311 K C -0.144 176.618 176.600 0.269 0.000 1.027 311 K CA -0.243 56.177 56.287 0.221 0.000 0.969 311 K CB 0.126 32.784 32.500 0.263 0.000 0.954 311 K HN 0.425 nan 8.250 nan 0.000 0.474 312 Y N 3.177 123.545 120.300 0.113 0.000 2.442 312 Y HA 0.175 4.724 4.550 -0.002 0.000 0.330 312 Y C -0.182 175.756 175.900 0.063 0.000 1.129 312 Y CA -0.337 57.813 58.100 0.082 0.000 1.365 312 Y CB 0.429 38.916 38.460 0.046 0.000 1.233 312 Y HN 0.339 nan 8.280 nan 0.000 0.529 313 V N 3.401 122.905 119.914 -0.684 0.000 3.102 313 V HA 0.514 4.633 4.120 -0.003 0.000 0.312 313 V C 0.255 175.872 176.094 -0.795 0.000 1.135 313 V CA -1.204 60.739 62.300 -0.596 0.000 1.022 313 V CB 2.287 33.869 31.823 -0.402 0.000 1.056 313 V HN 0.771 nan 8.190 nan 0.000 0.436 314 K N -0.353 119.774 120.400 -0.454 0.000 2.167 314 K HA 0.097 4.415 4.320 -0.003 0.000 0.203 314 K C 0.367 176.851 176.600 -0.192 0.000 1.052 314 K CA 0.633 56.750 56.287 -0.283 0.000 0.956 314 K CB -0.006 32.411 32.500 -0.138 0.000 0.735 314 K HN 0.758 nan 8.250 nan 0.000 0.451 315 Q N -0.321 119.364 119.800 -0.191 0.000 2.364 315 Q HA 0.085 4.423 4.340 -0.003 0.000 0.267 315 Q C 1.101 177.048 176.000 -0.089 0.000 0.999 315 Q CA 0.224 55.953 55.803 -0.122 0.000 0.886 315 Q CB 0.867 29.529 28.738 -0.126 0.000 1.243 315 Q HN 0.273 nan 8.270 nan 0.000 0.415 316 G N 0.245 109.019 108.800 -0.044 0.000 2.880 316 G HA2 0.118 4.077 3.960 -0.003 0.000 0.209 316 G HA3 0.118 4.077 3.960 -0.003 0.000 0.209 316 G C 0.054 174.954 174.900 -0.000 0.000 1.157 316 G CA 0.336 45.428 45.100 -0.013 0.000 0.779 316 G HN 0.466 nan 8.290 nan 0.000 0.539 317 S N -0.918 114.776 115.700 -0.009 0.000 2.560 317 S HA 0.587 5.056 4.470 -0.003 0.000 0.283 317 S C -1.815 172.786 174.600 0.002 0.000 1.141 317 S CA -0.671 57.535 58.200 0.008 0.000 0.902 317 S CB 0.804 64.013 63.200 0.014 0.000 1.104 317 S HN 0.091 nan 8.310 nan 0.000 0.454 318 L N 4.742 125.979 121.223 0.023 0.000 2.504 318 L HA 0.509 4.847 4.340 -0.003 0.000 0.265 318 L C -0.766 176.131 176.870 0.045 0.000 0.975 318 L CA -0.546 54.308 54.840 0.024 0.000 0.864 318 L CB 1.810 43.880 42.059 0.018 0.000 1.212 318 L HN 0.543 nan 8.230 nan 0.000 0.416 319 M N 4.207 123.824 119.600 0.028 0.000 2.120 319 M HA 0.316 4.794 4.480 -0.003 0.000 0.354 319 M C -0.468 175.847 176.300 0.026 0.000 1.287 319 M CA -0.557 54.758 55.300 0.025 0.000 1.103 319 M CB 1.300 33.906 32.600 0.010 0.000 1.623 319 M HN 0.343 nan 8.290 nan 0.000 0.471 320 L N 3.725 124.966 121.223 0.032 0.000 2.276 320 L HA 0.574 4.913 4.340 -0.003 0.000 0.286 320 L C 0.211 177.090 176.870 0.015 0.000 1.061 320 L CA -0.056 54.800 54.840 0.028 0.000 0.807 320 L CB 0.925 43.005 42.059 0.036 0.000 1.177 320 L HN 0.837 nan 8.230 nan 0.000 0.429 321 A N 3.026 125.852 122.820 0.009 0.000 2.511 321 A HA 0.417 4.736 4.320 -0.003 0.000 0.242 321 A C 0.827 178.416 177.584 0.009 0.000 1.069 321 A CA 0.468 52.507 52.037 0.004 0.000 0.763 321 A CB -0.132 18.868 19.000 -0.001 0.000 1.001 321 A HN 0.904 nan 8.150 nan 0.000 0.498 322 T N -0.451 114.109 114.554 0.011 0.000 3.288 322 T HA 0.561 4.909 4.350 -0.003 0.000 0.293 322 T C 0.379 175.095 174.700 0.026 0.000 1.008 322 T CA 0.327 62.436 62.100 0.015 0.000 0.929 322 T CB -0.208 68.668 68.868 0.013 0.000 1.152 322 T HN 1.571 nan 8.240 nan 0.000 0.517 323 G N 1.572 110.390 108.800 0.029 0.000 2.645 323 G HA2 0.599 4.557 3.960 -0.003 0.000 0.292 323 G HA3 0.599 4.557 3.960 -0.003 0.000 0.292 323 G C -0.624 174.297 174.900 0.034 0.000 1.415 323 G CA -1.152 43.983 45.100 0.058 0.000 0.785 323 G HN 0.538 nan 8.290 nan 0.000 0.483 324 M N 0.045 119.668 119.600 0.038 0.000 2.159 324 M HA 0.614 5.092 4.480 -0.003 0.000 0.293 324 M C 0.297 176.586 176.300 -0.017 0.000 1.186 324 M CA -0.553 54.729 55.300 -0.031 0.000 1.073 324 M CB 0.567 33.096 32.600 -0.118 0.000 1.419 324 M HN 0.246 nan 8.290 nan 0.000 0.490 325 R N 2.405 122.870 120.500 -0.058 0.000 2.566 325 R HA -0.020 4.318 4.340 -0.003 0.000 0.273 325 R C -0.739 175.569 176.300 0.013 0.000 0.981 325 R CA 0.302 56.382 56.100 -0.034 0.000 1.091 325 R CB -0.780 29.487 30.300 -0.054 0.000 0.924 325 R HN 0.697 nan 8.270 nan 0.000 0.411 326 N N 2.699 121.421 118.700 0.038 0.000 2.462 326 N HA 0.181 4.920 4.740 -0.003 0.000 0.242 326 N C -1.034 174.524 175.510 0.080 0.000 1.010 326 N CA -0.253 52.844 53.050 0.079 0.000 0.939 326 N CB 0.374 38.891 38.487 0.051 0.000 1.127 326 N HN 0.383 nan 8.380 nan 0.000 0.509 327 I N 5.527 126.177 120.570 0.134 0.000 2.621 327 I HA 0.313 4.481 4.170 -0.003 0.000 0.276 327 I C -1.977 174.190 176.117 0.084 0.000 1.118 327 I CA -1.534 59.831 61.300 0.109 0.000 1.159 327 I CB 1.084 39.160 38.000 0.128 0.000 1.357 327 I HN 0.417 nan 8.210 nan 0.000 0.513 328 P HA 0.476 nan 4.420 nan 0.000 0.281 328 P C 0.431 177.744 177.300 0.023 0.000 1.249 328 P CA 0.095 63.214 63.100 0.031 0.000 0.810 328 P CB 1.076 32.792 31.700 0.026 0.000 1.008 329 G N 0.000 108.807 108.800 0.011 0.000 5.446 329 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 329 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 329 G CA 0.000 45.105 45.100 0.009 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925