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 3exe_1_G DATA FIRST_RESID 0 DATA SEQUENCE MFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRYG DATA SEQUENCE MGTSVERAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYR YHGHSMSDPG VSYRTREEIQ EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.087 176.300 -0.356 0.000 1.140 0 M CA 0.000 55.121 55.300 -0.299 0.000 0.988 0 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 1 F N 1.418 121.363 119.950 -0.008 0.000 2.378 1 F HA 0.795 5.326 4.527 0.008 0.000 0.325 1 F C 1.227 177.024 175.800 -0.005 0.000 1.097 1 F CA -0.406 57.590 58.000 -0.007 0.000 1.079 1 F CB 0.931 39.925 39.000 -0.008 0.000 1.240 1 F HN 0.697 nan 8.300 nan 0.000 0.519 2 A N 1.608 124.545 122.820 0.196 0.000 2.425 2 A HA 0.179 4.504 4.320 0.008 0.000 0.242 2 A C 0.670 178.316 177.584 0.102 0.000 1.077 2 A CA -0.320 51.779 52.037 0.104 0.000 0.781 2 A CB -0.066 18.977 19.000 0.072 0.000 1.020 2 A HN 0.947 nan 8.150 nan 0.000 0.494 3 N N -0.273 118.464 118.700 0.062 0.000 2.416 3 N HA 0.090 4.835 4.740 0.008 0.000 0.177 3 N C -0.588 174.945 175.510 0.038 0.000 1.036 3 N CA 1.093 54.172 53.050 0.048 0.000 0.901 3 N CB 0.212 38.720 38.487 0.034 0.000 0.976 3 N HN 0.880 nan 8.380 nan 0.000 0.444 4 D N -1.201 119.222 120.400 0.038 0.000 2.710 4 D HA 0.616 5.261 4.640 0.008 0.000 0.276 4 D C -1.556 174.751 176.300 0.011 0.000 1.267 4 D CA -0.984 53.041 54.000 0.042 0.000 0.772 4 D CB 0.847 41.668 40.800 0.035 0.000 1.299 4 D HN -0.044 nan 8.370 nan 0.000 0.421 5 A N -0.396 122.418 122.820 -0.009 0.000 2.606 5 A HA 0.743 5.068 4.320 0.008 0.000 0.293 5 A C -1.037 176.347 177.584 -0.332 0.000 1.082 5 A CA -0.750 51.162 52.037 -0.209 0.000 0.685 5 A CB 1.717 20.525 19.000 -0.320 0.000 1.284 5 A HN 0.507 nan 8.150 nan 0.000 0.408 6 T N 1.065 115.337 114.554 -0.470 0.000 2.859 6 T HA 0.703 5.057 4.350 0.008 0.000 0.281 6 T C -1.096 173.237 174.700 -0.612 0.000 1.005 6 T CA 0.264 62.158 62.100 -0.342 0.000 1.025 6 T CB 0.195 68.971 68.868 -0.153 0.000 0.977 6 T HN 0.343 nan 8.240 nan 0.000 0.458 7 F N 0.778 120.743 119.950 0.024 0.000 2.576 7 F HA 0.424 4.956 4.527 0.008 0.000 0.313 7 F C 0.497 176.306 175.800 0.016 0.000 1.078 7 F CA -1.192 56.821 58.000 0.022 0.000 0.921 7 F CB 1.834 40.851 39.000 0.029 0.000 1.232 7 F HN 0.423 nan 8.300 nan 0.000 0.459 8 E N 2.988 123.310 120.200 0.204 0.000 2.289 8 E HA 0.490 4.845 4.350 0.008 0.000 0.278 8 E C -0.809 175.853 176.600 0.103 0.000 1.032 8 E CA -0.326 56.142 56.400 0.114 0.000 0.854 8 E CB 1.125 30.869 29.700 0.073 0.000 1.046 8 E HN 0.450 nan 8.360 nan 0.000 0.409 9 I N -0.829 119.778 120.570 0.061 0.000 2.646 9 I HA 0.466 4.641 4.170 0.008 0.000 0.299 9 I C -0.200 175.917 176.117 0.000 0.000 1.036 9 I CA -1.298 60.019 61.300 0.028 0.000 1.074 9 I CB 1.668 39.681 38.000 0.022 0.000 1.258 9 I HN 0.159 nan 8.210 nan 0.000 0.430 10 K N 3.748 124.138 120.400 -0.016 0.000 2.448 10 K HA 0.045 4.370 4.320 0.008 0.000 0.278 10 K C -0.038 176.531 176.600 -0.051 0.000 1.009 10 K CA -0.064 56.204 56.287 -0.031 0.000 0.995 10 K CB 0.618 33.095 32.500 -0.038 0.000 0.917 10 K HN 0.667 nan 8.250 nan 0.000 0.481 11 K N 3.563 123.931 120.400 -0.052 0.000 2.472 11 K HA -0.030 4.294 4.320 0.008 0.000 0.280 11 K C -0.749 175.789 176.600 -0.104 0.000 1.028 11 K CA -0.389 55.854 56.287 -0.073 0.000 1.045 11 K CB 0.236 32.703 32.500 -0.056 0.000 0.902 11 K HN 0.539 nan 8.250 nan 0.000 0.478 12 C N 4.299 123.513 119.300 -0.142 0.000 2.601 12 C HA 0.134 4.598 4.460 0.008 0.000 0.409 12 C C 0.022 174.902 174.990 -0.184 0.000 1.293 12 C CA -0.885 58.022 59.018 -0.185 0.000 2.101 12 C CB -0.085 27.521 27.740 -0.224 0.000 2.639 12 C HN 0.752 nan 8.230 nan 0.000 0.592 13 D N 2.304 122.552 120.400 -0.253 0.000 2.389 13 D HA 0.356 5.000 4.640 0.008 0.000 0.247 13 D C -0.226 175.966 176.300 -0.180 0.000 1.128 13 D CA 0.437 54.300 54.000 -0.228 0.000 0.884 13 D CB 0.708 41.278 40.800 -0.384 0.000 1.194 13 D HN 0.385 nan 8.370 nan 0.000 0.441 14 L N 1.788 123.031 121.223 0.033 0.000 2.334 14 L HA 0.403 4.748 4.340 0.008 0.000 0.273 14 L C -0.204 176.848 176.870 0.304 0.000 1.013 14 L CA -0.936 53.980 54.840 0.126 0.000 0.816 14 L CB 1.645 43.728 42.059 0.041 0.000 1.278 14 L HN 0.356 nan 8.230 nan 0.000 0.431 15 H N 2.676 121.860 119.070 0.190 0.000 2.727 15 H HA 0.415 4.975 4.556 0.008 0.000 0.330 15 H C -0.443 174.910 175.328 0.042 0.000 0.986 15 H CA -0.791 55.310 56.048 0.089 0.000 1.251 15 H CB 0.750 30.509 29.762 -0.004 0.000 1.493 15 H HN 0.524 nan 8.280 nan 0.000 0.515 16 R N 3.280 123.537 120.500 -0.405 0.000 3.525 16 R HA -0.163 4.181 4.340 0.008 0.000 0.276 16 R C -1.095 175.168 176.300 -0.062 0.000 1.116 16 R CA 0.779 56.717 56.100 -0.270 0.000 0.745 16 R CB -2.100 27.986 30.300 -0.358 0.000 1.185 16 R HN 0.443 nan 8.270 nan 0.000 0.454 17 L N -0.622 120.602 121.223 0.002 0.000 2.436 17 L HA 0.245 4.590 4.340 0.008 0.000 0.268 17 L C 1.353 178.265 176.870 0.070 0.000 0.974 17 L CA -0.696 54.193 54.840 0.080 0.000 0.826 17 L CB 2.000 44.136 42.059 0.129 0.000 1.291 17 L HN 0.019 nan 8.230 nan 0.000 0.406 18 E N 1.079 121.331 120.200 0.087 0.000 2.107 18 E HA -0.003 4.352 4.350 0.008 0.000 0.191 18 E C -0.188 176.454 176.600 0.069 0.000 0.982 18 E CA 0.898 57.338 56.400 0.067 0.000 0.809 18 E CB 0.424 30.166 29.700 0.070 0.000 0.756 18 E HN 0.497 nan 8.360 nan 0.000 0.459 19 E N -0.586 119.679 120.200 0.110 0.000 2.340 19 E HA 0.448 4.803 4.350 0.008 0.000 0.273 19 E C -0.551 176.100 176.600 0.086 0.000 0.891 19 E CA -0.460 55.997 56.400 0.095 0.000 0.757 19 E CB 2.275 32.054 29.700 0.132 0.000 1.231 19 E HN 0.105 nan 8.360 nan 0.000 0.439 20 G N 1.552 110.288 108.800 -0.108 0.000 3.075 20 G HA2 0.592 4.557 3.960 0.008 0.000 0.253 20 G HA3 0.592 4.557 3.960 0.008 0.000 0.253 20 G C -2.647 171.879 174.900 -0.623 0.000 1.353 20 G CA -1.215 43.557 45.100 -0.547 0.000 1.051 20 G HN 0.217 nan 8.290 nan 0.000 0.553 21 P HA 0.228 nan 4.420 nan 0.000 0.268 21 P C -2.231 174.985 177.300 -0.140 0.000 1.208 21 P CA -0.615 62.265 63.100 -0.367 0.000 0.777 21 P CB -0.116 31.401 31.700 -0.306 0.000 0.875 22 P HA -0.049 nan 4.420 nan 0.000 0.270 22 P C 0.435 177.724 177.300 -0.017 0.000 1.227 22 P CA 0.147 63.246 63.100 -0.003 0.000 0.788 22 P CB 0.178 31.898 31.700 0.034 0.000 0.926 23 V N -2.890 117.021 119.914 -0.006 0.000 3.376 23 V HA 0.294 4.419 4.120 0.008 0.000 0.313 23 V C 0.326 176.433 176.094 0.022 0.000 1.393 23 V CA 0.288 62.586 62.300 -0.003 0.000 1.125 23 V CB -0.434 31.384 31.823 -0.009 0.000 1.037 23 V HN 0.433 nan 8.190 nan 0.000 0.440 24 T N 0.275 114.848 114.554 0.032 0.000 2.909 24 T HA 0.648 5.003 4.350 0.008 0.000 0.299 24 T C -0.709 174.031 174.700 0.067 0.000 1.073 24 T CA -0.068 62.063 62.100 0.051 0.000 0.999 24 T CB 2.443 71.331 68.868 0.033 0.000 1.098 24 T HN 0.413 nan 8.240 nan 0.000 0.477 25 T N 1.333 115.947 114.554 0.101 0.000 2.868 25 T HA 0.643 4.997 4.350 0.008 0.000 0.306 25 T C -1.380 173.406 174.700 0.143 0.000 1.224 25 T CA -0.404 61.765 62.100 0.115 0.000 1.012 25 T CB 1.245 70.186 68.868 0.122 0.000 1.221 25 T HN 0.340 nan 8.240 nan 0.000 0.499 26 V N 4.457 124.446 119.914 0.125 0.000 2.427 26 V HA 0.552 4.677 4.120 0.008 0.000 0.286 26 V C -0.114 176.090 176.094 0.183 0.000 1.034 26 V CA -0.827 61.546 62.300 0.123 0.000 0.893 26 V CB 1.425 33.290 31.823 0.070 0.000 0.982 26 V HN 0.710 nan 8.190 nan 0.000 0.452 27 L N 5.516 126.890 121.223 0.252 0.000 2.325 27 L HA 0.572 4.916 4.340 0.008 0.000 0.281 27 L C 0.436 177.403 176.870 0.161 0.000 1.004 27 L CA -0.224 54.767 54.840 0.252 0.000 0.823 27 L CB 2.097 44.383 42.059 0.380 0.000 1.236 27 L HN 0.910 nan 8.230 nan 0.000 0.415 28 T N 0.808 115.404 114.554 0.070 0.000 2.904 28 T HA 0.221 4.575 4.350 0.008 0.000 0.290 28 T C 1.160 175.854 174.700 -0.009 0.000 1.018 28 T CA -0.476 61.640 62.100 0.026 0.000 1.075 28 T CB 1.557 70.422 68.868 -0.005 0.000 0.986 28 T HN 0.799 nan 8.240 nan 0.000 0.523 29 R N 0.809 121.304 120.500 -0.008 0.000 2.094 29 R HA -0.196 4.148 4.340 0.008 0.000 0.239 29 R C 2.248 178.489 176.300 -0.099 0.000 1.137 29 R CA 2.082 58.153 56.100 -0.049 0.000 0.943 29 R CB -0.469 29.809 30.300 -0.037 0.000 0.850 29 R HN 0.926 nan 8.270 nan 0.000 0.433 30 E N 0.114 120.261 120.200 -0.088 0.000 2.085 30 E HA -0.233 4.121 4.350 0.008 0.000 0.194 30 E C 1.128 177.609 176.600 -0.198 0.000 0.994 30 E CA 1.899 58.232 56.400 -0.112 0.000 0.801 30 E CB -0.124 29.531 29.700 -0.076 0.000 0.743 30 E HN 0.413 nan 8.360 nan 0.000 0.453 31 D N -0.239 120.004 120.400 -0.261 0.000 2.097 31 D HA -0.084 4.560 4.640 0.008 0.000 0.197 31 D C 1.865 177.698 176.300 -0.780 0.000 0.984 31 D CA 1.371 55.022 54.000 -0.581 0.000 0.826 31 D CB -0.828 39.658 40.800 -0.523 0.000 0.973 31 D HN 0.376 nan 8.370 nan 0.000 0.460 32 G N 0.935 109.513 108.800 -0.370 0.000 2.513 32 G HA2 -0.255 3.709 3.960 0.008 0.000 0.219 32 G HA3 -0.255 3.709 3.960 0.008 0.000 0.219 32 G C 1.754 176.588 174.900 -0.109 0.000 1.160 32 G CA 0.628 45.625 45.100 -0.172 0.000 0.767 32 G HN 0.274 nan 8.290 nan 0.000 0.571 33 L N 0.074 121.217 121.223 -0.133 0.000 2.093 33 L HA -0.001 4.343 4.340 0.008 0.000 0.208 33 L C 2.794 179.659 176.870 -0.008 0.000 1.085 33 L CA 1.477 56.277 54.840 -0.066 0.000 0.755 33 L CB -0.279 41.717 42.059 -0.105 0.000 0.904 33 L HN 0.247 nan 8.230 nan 0.000 0.435 34 K N -0.431 119.905 120.400 -0.106 0.000 2.025 34 K HA -0.195 4.129 4.320 0.008 0.000 0.207 34 K C 2.312 178.964 176.600 0.085 0.000 1.049 34 K CA 1.474 57.731 56.287 -0.050 0.000 0.933 34 K CB -0.142 32.272 32.500 -0.143 0.000 0.714 34 K HN 0.075 nan 8.250 nan 0.000 0.438 35 Y N -0.212 120.119 120.300 0.050 0.000 2.181 35 Y HA -0.220 4.334 4.550 0.008 0.000 0.288 35 Y C 2.335 178.258 175.900 0.039 0.000 1.146 35 Y CA 0.841 58.961 58.100 0.033 0.000 1.164 35 Y CB -1.360 37.110 38.460 0.016 0.000 0.982 35 Y HN 0.193 nan 8.280 nan 0.000 0.515 36 Y N 1.143 121.510 120.300 0.112 0.000 2.053 36 Y HA -0.329 4.226 4.550 0.008 0.000 0.277 36 Y C 2.920 178.841 175.900 0.035 0.000 1.159 36 Y CA 2.475 60.601 58.100 0.043 0.000 1.125 36 Y CB -0.412 38.047 38.460 -0.002 0.000 0.969 36 Y HN 0.016 nan 8.280 nan 0.000 0.492 37 R N -0.243 120.353 120.500 0.160 0.000 2.105 37 R HA -0.210 4.134 4.340 0.008 0.000 0.239 37 R C 2.150 178.464 176.300 0.024 0.000 1.135 37 R CA 2.048 58.193 56.100 0.075 0.000 0.967 37 R CB -0.295 30.076 30.300 0.119 0.000 0.861 37 R HN 0.451 nan 8.270 nan 0.000 0.442 38 M N -0.339 119.321 119.600 0.099 0.000 2.099 38 M HA -0.140 4.344 4.480 0.008 0.000 0.262 38 M C 2.406 178.723 176.300 0.028 0.000 1.067 38 M CA 1.716 57.129 55.300 0.188 0.000 1.124 38 M CB -0.144 32.595 32.600 0.233 0.000 1.353 38 M HN 0.188 nan 8.290 nan 0.000 0.410 39 M N -0.501 119.065 119.600 -0.057 0.000 2.117 39 M HA -0.230 4.254 4.480 0.008 0.000 0.262 39 M C 2.304 178.479 176.300 -0.209 0.000 1.065 39 M CA 1.581 56.799 55.300 -0.138 0.000 1.114 39 M CB -0.411 32.097 32.600 -0.154 0.000 1.361 39 M HN 0.200 nan 8.290 nan 0.000 0.408 40 Q N 0.258 119.875 119.800 -0.305 0.000 2.096 40 Q HA -0.133 4.211 4.340 0.008 0.000 0.204 40 Q C 1.727 177.592 176.000 -0.225 0.000 0.982 40 Q CA 2.423 58.047 55.803 -0.299 0.000 0.850 40 Q CB -0.576 27.936 28.738 -0.377 0.000 0.901 40 Q HN 0.418 nan 8.270 nan 0.000 0.422 41 T N -0.337 114.064 114.554 -0.255 0.000 2.746 41 T HA -0.118 4.236 4.350 0.008 0.000 0.267 41 T C 1.788 176.226 174.700 -0.436 0.000 1.039 41 T CA 1.472 63.342 62.100 -0.384 0.000 1.142 41 T CB -0.397 68.103 68.868 -0.613 0.000 0.866 41 T HN 0.112 nan 8.240 nan 0.000 0.444 42 V N 1.638 121.318 119.914 -0.390 0.000 2.295 42 V HA -0.180 3.945 4.120 0.008 0.000 0.246 42 V C 2.628 178.629 176.094 -0.154 0.000 1.049 42 V CA 1.792 63.933 62.300 -0.264 0.000 1.024 42 V CB -0.614 31.107 31.823 -0.171 0.000 0.648 42 V HN 0.263 nan 8.190 nan 0.000 0.447 43 R N 0.608 121.030 120.500 -0.129 0.000 2.094 43 R HA -0.175 4.169 4.340 0.008 0.000 0.239 43 R C 2.316 178.589 176.300 -0.045 0.000 1.137 43 R CA 1.802 57.866 56.100 -0.060 0.000 0.943 43 R CB -0.468 29.797 30.300 -0.057 0.000 0.850 43 R HN 0.286 nan 8.270 nan 0.000 0.433 44 R N 0.029 120.478 120.500 -0.085 0.000 2.090 44 R HA -0.033 4.312 4.340 0.008 0.000 0.228 44 R C 2.219 178.480 176.300 -0.065 0.000 1.110 44 R CA 1.641 57.703 56.100 -0.064 0.000 0.973 44 R CB -0.902 29.350 30.300 -0.080 0.000 0.869 44 R HN 0.457 nan 8.270 nan 0.000 0.440 45 M N 0.845 120.379 119.600 -0.110 0.000 2.117 45 M HA -0.129 4.355 4.480 0.008 0.000 0.262 45 M C 1.355 177.634 176.300 -0.036 0.000 1.065 45 M CA 1.720 56.963 55.300 -0.096 0.000 1.114 45 M CB 0.045 32.550 32.600 -0.159 0.000 1.361 45 M HN -0.086 nan 8.290 nan 0.000 0.408 46 E N 0.736 120.930 120.200 -0.011 0.000 2.072 46 E HA -0.138 4.216 4.350 0.008 0.000 0.191 46 E C 2.128 178.740 176.600 0.020 0.000 0.985 46 E CA 1.259 57.675 56.400 0.026 0.000 0.801 46 E CB -0.492 29.228 29.700 0.033 0.000 0.750 46 E HN 0.596 nan 8.360 nan 0.000 0.452 47 L N 0.783 122.036 121.223 0.050 0.000 2.083 47 L HA -0.180 4.165 4.340 0.008 0.000 0.209 47 L C 2.525 179.423 176.870 0.046 0.000 1.083 47 L CA 1.092 55.980 54.840 0.080 0.000 0.752 47 L CB -0.408 41.694 42.059 0.072 0.000 0.899 47 L HN 0.053 nan 8.230 nan 0.000 0.433 48 K N 0.847 121.258 120.400 0.018 0.000 2.097 48 K HA -0.093 4.231 4.320 0.008 0.000 0.205 48 K C 2.009 178.619 176.600 0.016 0.000 1.050 48 K CA 1.496 57.790 56.287 0.012 0.000 0.938 48 K CB -0.280 32.217 32.500 -0.005 0.000 0.718 48 K HN 0.194 nan 8.250 nan 0.000 0.442 49 A N 1.037 123.862 122.820 0.008 0.000 1.933 49 A HA -0.188 4.136 4.320 0.008 0.000 0.218 49 A C 2.101 179.712 177.584 0.045 0.000 1.175 49 A CA 1.929 53.977 52.037 0.018 0.000 0.628 49 A CB -0.847 18.156 19.000 0.005 0.000 0.814 49 A HN 0.579 nan 8.150 nan 0.000 0.444 50 D N -0.595 119.810 120.400 0.008 0.000 2.104 50 D HA -0.242 4.402 4.640 0.008 0.000 0.194 50 D C 2.037 178.394 176.300 0.095 0.000 0.994 50 D CA 1.819 55.834 54.000 0.025 0.000 0.830 50 D CB -0.247 40.586 40.800 0.055 0.000 0.959 50 D HN 0.646 nan 8.370 nan 0.000 0.452 51 Q N -0.064 119.780 119.800 0.074 0.000 2.030 51 Q HA -0.149 4.195 4.340 0.008 0.000 0.204 51 Q C 2.759 178.795 176.000 0.059 0.000 0.986 51 Q CA 1.220 57.060 55.803 0.063 0.000 0.843 51 Q CB -0.126 28.637 28.738 0.041 0.000 0.904 51 Q HN 0.342 nan 8.270 nan 0.000 0.420 52 L N -0.444 120.811 121.223 0.053 0.000 2.042 52 L HA -0.224 4.121 4.340 0.008 0.000 0.210 52 L C 2.414 179.306 176.870 0.037 0.000 1.076 52 L CA 1.484 56.343 54.840 0.031 0.000 0.749 52 L CB -0.610 41.461 42.059 0.020 0.000 0.893 52 L HN 0.354 nan 8.230 nan 0.000 0.432 53 Y N 1.035 121.320 120.300 -0.026 0.000 2.163 53 Y HA -0.259 4.296 4.550 0.007 0.000 0.288 53 Y C 2.570 178.456 175.900 -0.024 0.000 1.136 53 Y CA 1.635 59.717 58.100 -0.030 0.000 1.147 53 Y CB -0.049 38.390 38.460 -0.035 0.000 0.987 53 Y HN -0.018 nan 8.280 nan 0.000 0.509 54 K N -0.201 120.317 120.400 0.197 0.000 2.211 54 K HA -0.229 4.095 4.320 0.008 0.000 0.204 54 K C 1.740 178.342 176.600 0.004 0.000 1.047 54 K CA 1.782 58.130 56.287 0.102 0.000 0.935 54 K CB -0.185 32.376 32.500 0.100 0.000 0.728 54 K HN 0.497 nan 8.250 nan 0.000 0.452 55 Q N 0.237 120.027 119.800 -0.017 0.000 2.403 55 Q HA 0.068 4.413 4.340 0.008 0.000 0.203 55 Q C -0.337 175.609 176.000 -0.089 0.000 0.932 55 Q CA 0.156 55.934 55.803 -0.042 0.000 0.945 55 Q CB 0.395 29.118 28.738 -0.025 0.000 1.045 55 Q HN 0.131 nan 8.270 nan 0.000 0.511 56 K N -1.026 119.278 120.400 -0.161 0.000 3.391 56 K HA -0.221 4.104 4.320 0.008 0.000 0.307 56 K C 0.574 177.060 176.600 -0.191 0.000 1.304 56 K CA 0.751 56.901 56.287 -0.230 0.000 0.904 56 K CB -1.914 30.490 32.500 -0.160 0.000 1.293 56 K HN 0.308 nan 8.250 nan 0.000 0.470 57 I N 0.492 120.973 120.570 -0.147 0.000 2.876 57 I HA 0.005 4.179 4.170 0.008 0.000 0.264 57 I C 1.090 177.140 176.117 -0.111 0.000 1.204 57 I CA 0.721 61.956 61.300 -0.108 0.000 1.485 57 I CB 0.135 38.093 38.000 -0.070 0.000 1.103 57 I HN 0.114 nan 8.210 nan 0.000 0.446 58 I N 1.399 121.881 120.570 -0.146 0.000 2.493 58 I HA 0.366 4.540 4.170 0.008 0.000 0.298 58 I C 0.102 176.025 176.117 -0.323 0.000 0.998 58 I CA -0.629 60.612 61.300 -0.098 0.000 1.137 58 I CB 1.612 39.672 38.000 0.100 0.000 1.310 58 I HN 0.107 nan 8.210 nan 0.000 0.445 59 R N 3.402 123.797 120.500 -0.176 0.000 3.045 59 R HA 0.891 5.236 4.340 0.008 0.000 0.245 59 R C 0.352 176.672 176.300 0.034 0.000 1.333 59 R CA -0.352 55.603 56.100 -0.243 0.000 1.036 59 R CB 0.481 30.658 30.300 -0.205 0.000 1.340 59 R HN 0.720 nan 8.270 nan 0.000 0.488 60 G N 0.077 108.865 108.800 -0.019 0.000 2.547 60 G HA2 -0.298 3.667 3.960 0.008 0.000 0.271 60 G HA3 -0.298 3.667 3.960 0.008 0.000 0.271 60 G C -0.785 174.044 174.900 -0.119 0.000 1.209 60 G CA 0.269 45.309 45.100 -0.100 0.000 0.959 60 G HN 0.404 nan 8.290 nan 0.000 0.563 61 F N 0.176 120.155 119.950 0.049 0.000 2.375 61 F HA 0.596 5.127 4.527 0.007 0.000 0.333 61 F C 0.970 176.687 175.800 -0.140 0.000 1.104 61 F CA -0.002 57.914 58.000 -0.140 0.000 1.149 61 F CB 1.701 40.632 39.000 -0.115 0.000 1.190 61 F HN 0.641 nan 8.300 nan 0.000 0.533 62 C N 3.568 122.743 119.300 -0.209 0.000 2.789 62 C HA 0.452 4.916 4.460 0.008 0.000 0.367 62 C C -1.366 173.419 174.990 -0.342 0.000 1.062 62 C CA -0.611 58.326 59.018 -0.135 0.000 1.297 62 C CB -1.045 26.600 27.740 -0.158 0.000 1.794 62 C HN 0.853 nan 8.230 nan 0.000 0.474 63 H N 4.703 123.728 119.070 -0.076 0.000 2.541 63 H HA 0.597 5.157 4.556 0.007 0.000 0.316 63 H C -0.229 174.943 175.328 -0.261 0.000 1.043 63 H CA -0.210 55.732 56.048 -0.177 0.000 1.232 63 H CB 0.957 30.669 29.762 -0.083 0.000 1.406 63 H HN 0.562 nan 8.280 nan 0.000 0.469 64 L N 2.607 123.753 121.223 -0.128 0.000 2.325 64 L HA 0.228 4.573 4.340 0.008 0.000 0.279 64 L C 0.763 177.587 176.870 -0.077 0.000 1.054 64 L CA -0.757 53.993 54.840 -0.150 0.000 0.804 64 L CB 1.358 43.233 42.059 -0.307 0.000 1.200 64 L HN 0.860 nan 8.230 nan 0.000 0.436 65 C N -1.991 117.264 119.300 -0.074 0.000 2.974 65 C HA 0.162 4.627 4.460 0.008 0.000 0.282 65 C C 0.646 175.598 174.990 -0.064 0.000 1.292 65 C CA -0.762 58.211 59.018 -0.075 0.000 1.710 65 C CB -1.171 26.506 27.740 -0.105 0.000 2.036 65 C HN 0.807 nan 8.230 nan 0.000 0.629 66 D N 1.059 121.468 120.400 0.014 0.000 2.458 66 D HA 0.374 5.018 4.640 0.008 0.000 0.243 66 D C 1.236 177.423 176.300 -0.189 0.000 1.146 66 D CA 1.224 55.241 54.000 0.029 0.000 0.877 66 D CB 0.777 41.703 40.800 0.210 0.000 1.176 66 D HN 0.900 nan 8.370 nan 0.000 0.461 67 G N 2.827 111.384 108.800 -0.405 0.000 2.307 67 G HA2 -0.270 3.694 3.960 0.008 0.000 0.210 67 G HA3 -0.270 3.694 3.960 0.008 0.000 0.210 67 G C 0.717 175.403 174.900 -0.356 0.000 1.005 67 G CA 0.071 44.644 45.100 -0.879 0.000 0.634 67 G HN 0.537 nan 8.290 nan 0.000 0.496 68 Q N 0.004 119.664 119.800 -0.233 0.000 2.198 68 Q HA 0.323 4.668 4.340 0.008 0.000 0.209 68 Q C 1.489 177.386 176.000 -0.171 0.000 0.848 68 Q CA 0.179 55.883 55.803 -0.165 0.000 0.974 68 Q CB 0.451 29.109 28.738 -0.132 0.000 1.115 68 Q HN 0.540 nan 8.270 nan 0.000 0.494 69 E N 1.385 121.485 120.200 -0.167 0.000 2.265 69 E HA -0.161 4.194 4.350 0.008 0.000 0.196 69 E C 1.817 178.312 176.600 -0.176 0.000 0.996 69 E CA 1.161 57.454 56.400 -0.178 0.000 0.832 69 E CB -0.061 29.555 29.700 -0.141 0.000 0.756 69 E HN 0.407 nan 8.360 nan 0.000 0.491 70 A N 0.007 122.742 122.820 -0.142 0.000 2.015 70 A HA -0.172 4.152 4.320 0.008 0.000 0.219 70 A C 2.180 179.677 177.584 -0.146 0.000 1.163 70 A CA 1.076 53.032 52.037 -0.135 0.000 0.646 70 A CB -0.683 18.256 19.000 -0.102 0.000 0.806 70 A HN 0.388 nan 8.150 nan 0.000 0.448 71 C N -0.666 118.546 119.300 -0.146 0.000 2.496 71 C HA -0.157 4.307 4.460 0.008 0.000 0.281 71 C C 3.057 177.920 174.990 -0.212 0.000 1.250 71 C CA 0.720 59.672 59.018 -0.109 0.000 1.717 71 C CB -1.611 26.109 27.740 -0.034 0.000 2.082 71 C HN 0.866 nan 8.230 nan 0.000 0.472 72 C N 0.805 119.769 119.300 -0.561 0.000 2.429 72 C HA -0.026 4.438 4.460 0.008 0.000 0.277 72 C C 2.520 177.289 174.990 -0.368 0.000 1.262 72 C CA 0.998 59.469 59.018 -0.911 0.000 1.733 72 C CB -1.742 25.133 27.740 -1.442 0.000 2.010 72 C HN 0.445 nan 8.230 nan 0.000 0.483 73 V N 2.080 121.831 119.914 -0.273 0.000 2.407 73 V HA 0.078 4.202 4.120 0.008 0.000 0.245 73 V C 3.047 179.003 176.094 -0.230 0.000 1.041 73 V CA 2.239 64.425 62.300 -0.191 0.000 1.040 73 V CB -1.612 30.124 31.823 -0.146 0.000 0.671 73 V HN 0.659 nan 8.190 nan 0.000 0.455 74 G N -0.178 108.483 108.800 -0.231 0.000 2.408 74 G HA2 -0.169 3.795 3.960 0.008 0.000 0.217 74 G HA3 -0.169 3.795 3.960 0.008 0.000 0.217 74 G C 1.602 176.425 174.900 -0.129 0.000 1.150 74 G CA 0.752 45.712 45.100 -0.235 0.000 0.776 74 G HN 0.428 nan 8.290 nan 0.000 0.542 75 L N -0.124 121.067 121.223 -0.053 0.000 1.994 75 L HA -0.072 4.273 4.340 0.008 0.000 0.208 75 L C 2.814 179.700 176.870 0.026 0.000 1.071 75 L CA 1.515 56.375 54.840 0.034 0.000 0.745 75 L CB -0.383 41.776 42.059 0.167 0.000 0.892 75 L HN 0.198 nan 8.230 nan 0.000 0.431 76 E N 0.500 120.703 120.200 0.006 0.000 2.097 76 E HA -0.240 4.114 4.350 0.008 0.000 0.196 76 E C 2.049 178.643 176.600 -0.010 0.000 1.000 76 E CA 1.628 58.028 56.400 -0.000 0.000 0.804 76 E CB -0.180 29.500 29.700 -0.034 0.000 0.740 76 E HN 0.403 nan 8.360 nan 0.000 0.454 77 A N -0.511 122.268 122.820 -0.068 0.000 2.121 77 A HA 0.023 4.347 4.320 0.008 0.000 0.218 77 A C 2.122 179.710 177.584 0.007 0.000 1.154 77 A CA 1.430 53.440 52.037 -0.045 0.000 0.679 77 A CB -0.578 18.214 19.000 -0.346 0.000 0.795 77 A HN 0.333 nan 8.150 nan 0.000 0.458 78 G N -0.670 108.129 108.800 -0.001 0.000 3.126 78 G HA2 0.438 4.402 3.960 0.008 0.000 0.224 78 G HA3 0.438 4.402 3.960 0.008 0.000 0.224 78 G C 0.484 175.412 174.900 0.047 0.000 1.142 78 G CA 0.505 45.625 45.100 0.032 0.000 0.759 78 G HN 0.663 nan 8.290 nan 0.000 0.550 79 I N -3.232 117.364 120.570 0.043 0.000 3.206 79 I HA 0.590 4.764 4.170 0.008 0.000 0.313 79 I C -1.136 175.001 176.117 0.035 0.000 1.103 79 I CA -1.509 59.818 61.300 0.045 0.000 0.985 79 I CB 1.842 39.873 38.000 0.052 0.000 1.240 79 I HN -0.199 nan 8.210 nan 0.000 0.464 80 N N 1.916 120.633 118.700 0.028 0.000 2.476 80 N HA 0.395 5.140 4.740 0.008 0.000 0.275 80 N C -2.135 173.372 175.510 -0.005 0.000 1.190 80 N CA -1.312 51.747 53.050 0.014 0.000 0.977 80 N CB 0.840 39.336 38.487 0.015 0.000 1.200 80 N HN 0.453 nan 8.380 nan 0.000 0.515 81 P HA -0.134 nan 4.420 nan 0.000 0.221 81 P C 0.783 178.043 177.300 -0.067 0.000 1.145 81 P CA 1.297 64.376 63.100 -0.035 0.000 0.795 81 P CB -0.005 31.676 31.700 -0.030 0.000 0.775 82 T N -5.654 108.863 114.554 -0.061 0.000 3.107 82 T HA 0.098 4.453 4.350 0.008 0.000 0.249 82 T C 0.546 175.148 174.700 -0.164 0.000 1.096 82 T CA -0.257 61.786 62.100 -0.095 0.000 1.012 82 T CB -0.346 68.509 68.868 -0.021 0.000 0.977 82 T HN -0.056 nan 8.240 nan 0.000 0.527 83 D N 1.538 121.873 120.400 -0.109 0.000 2.411 83 D HA 0.266 4.911 4.640 0.008 0.000 0.251 83 D C 0.087 176.258 176.300 -0.216 0.000 1.201 83 D CA -0.139 53.827 54.000 -0.056 0.000 0.996 83 D CB 0.611 41.439 40.800 0.048 0.000 1.101 83 D HN 0.384 nan 8.370 nan 0.000 0.504 84 H N -0.159 118.986 119.070 0.125 0.000 2.569 84 H HA 0.604 5.164 4.556 0.008 0.000 0.357 84 H C -0.635 174.790 175.328 0.162 0.000 1.153 84 H CA -0.687 55.484 56.048 0.205 0.000 1.193 84 H CB 2.570 32.448 29.762 0.194 0.000 1.602 84 H HN 0.165 nan 8.280 nan 0.000 0.523 85 L N 3.021 124.456 121.223 0.354 0.000 2.445 85 L HA 0.580 4.925 4.340 0.008 0.000 0.262 85 L C -1.638 175.346 176.870 0.190 0.000 0.974 85 L CA -0.669 54.306 54.840 0.224 0.000 0.822 85 L CB 2.579 44.784 42.059 0.243 0.000 1.339 85 L HN 0.629 nan 8.230 nan 0.000 0.409 86 I N 2.651 123.215 120.570 -0.010 0.000 2.802 86 I HA 0.628 4.802 4.170 0.008 0.000 0.298 86 I C -1.115 174.881 176.117 -0.201 0.000 1.176 86 I CA 0.132 61.347 61.300 -0.143 0.000 1.025 86 I CB 2.523 40.447 38.000 -0.125 0.000 1.243 86 I HN 0.739 nan 8.210 nan 0.000 0.424 87 T N 3.631 118.032 114.554 -0.256 0.000 2.654 87 T HA 0.794 5.148 4.350 0.008 0.000 0.289 87 T C -0.119 174.436 174.700 -0.240 0.000 1.062 87 T CA 0.327 62.262 62.100 -0.275 0.000 1.041 87 T CB 1.441 70.042 68.868 -0.445 0.000 1.417 87 T HN 0.763 nan 8.240 nan 0.000 0.510 88 A N 0.020 122.654 122.820 -0.311 0.000 3.293 88 A HA 0.510 4.834 4.320 0.008 0.000 0.163 88 A C 0.936 178.256 177.584 -0.440 0.000 2.052 88 A CA 0.684 52.479 52.037 -0.403 0.000 1.062 88 A CB -0.875 17.750 19.000 -0.624 0.000 1.908 88 A HN 1.030 nan 8.150 nan 0.000 0.790 89 Y N -1.979 118.196 120.300 -0.208 0.000 2.478 89 Y HA 0.420 4.975 4.550 0.008 0.000 0.261 89 Y C 1.321 177.095 175.900 -0.211 0.000 1.127 89 Y CA 0.153 58.108 58.100 -0.242 0.000 1.288 89 Y CB -0.135 38.075 38.460 -0.416 0.000 1.084 89 Y HN 0.310 nan 8.280 nan 0.000 0.530 90 R N 1.667 121.859 120.500 -0.514 0.000 4.138 90 R HA 0.519 4.863 4.340 0.008 0.000 0.206 90 R C 0.099 176.333 176.300 -0.109 0.000 1.667 90 R CA 0.344 56.302 56.100 -0.236 0.000 1.481 90 R CB -0.384 29.774 30.300 -0.237 0.000 1.388 90 R HN 0.433 nan 8.270 nan 0.000 0.776 91 A N 0.759 123.543 122.820 -0.061 0.000 2.545 91 A HA 0.140 4.465 4.320 0.008 0.000 0.263 91 A C 0.680 178.391 177.584 0.211 0.000 1.202 91 A CA -0.261 51.889 52.037 0.188 0.000 0.959 91 A CB -0.019 19.134 19.000 0.256 0.000 1.124 91 A HN 0.752 nan 8.150 nan 0.000 0.543 92 H N -0.408 118.721 119.070 0.099 0.000 2.353 92 H HA -0.102 4.458 4.556 0.007 0.000 0.300 92 H C 2.354 177.691 175.328 0.014 0.000 1.090 92 H CA 0.918 56.997 56.048 0.053 0.000 1.327 92 H CB 0.191 29.968 29.762 0.025 0.000 1.383 92 H HN 0.494 nan 8.280 nan 0.000 0.508 93 G N 0.535 109.364 108.800 0.050 0.000 2.421 93 G HA2 -0.239 3.726 3.960 0.008 0.000 0.216 93 G HA3 -0.239 3.726 3.960 0.008 0.000 0.216 93 G C 1.176 175.974 174.900 -0.170 0.000 1.171 93 G CA 0.681 45.727 45.100 -0.091 0.000 0.775 93 G HN 0.249 nan 8.290 nan 0.000 0.543 94 F N 1.513 121.390 119.950 -0.123 0.000 2.171 94 F HA -0.036 4.495 4.527 0.008 0.000 0.300 94 F C 3.071 178.483 175.800 -0.648 0.000 1.090 94 F CA 1.590 59.395 58.000 -0.325 0.000 1.293 94 F CB -0.746 38.090 39.000 -0.274 0.000 1.013 94 F HN 0.032 nan 8.300 nan 0.000 0.486 95 T N -0.020 114.329 114.554 -0.341 0.000 2.833 95 T HA -0.216 4.139 4.350 0.008 0.000 0.269 95 T C 1.720 176.323 174.700 -0.161 0.000 1.054 95 T CA 1.301 63.179 62.100 -0.369 0.000 1.135 95 T CB -0.582 68.279 68.868 -0.011 0.000 0.869 95 T HN 0.263 nan 8.240 nan 0.000 0.466 96 F N 2.530 122.379 119.950 -0.167 0.000 2.128 96 F HA -0.089 4.442 4.527 0.007 0.000 0.295 96 F C 2.625 178.346 175.800 -0.132 0.000 1.100 96 F CA 1.669 59.598 58.000 -0.118 0.000 1.260 96 F CB -0.841 38.104 39.000 -0.092 0.000 1.009 96 F HN 0.183 nan 8.300 nan 0.000 0.476 97 T N -1.572 112.825 114.554 -0.262 0.000 2.915 97 T HA -0.081 4.274 4.350 0.008 0.000 0.269 97 T C 1.883 176.417 174.700 -0.277 0.000 1.071 97 T CA 0.699 62.608 62.100 -0.318 0.000 1.132 97 T CB -0.465 68.300 68.868 -0.172 0.000 0.878 97 T HN 0.212 nan 8.240 nan 0.000 0.479 98 R N 1.158 121.498 120.500 -0.267 0.000 2.313 98 R HA 0.263 4.608 4.340 0.008 0.000 0.199 98 R C 1.723 177.911 176.300 -0.186 0.000 0.958 98 R CA 0.707 56.685 56.100 -0.202 0.000 1.047 98 R CB -0.059 30.091 30.300 -0.251 0.000 0.955 98 R HN 0.685 nan 8.270 nan 0.000 0.481 99 G N 0.300 108.943 108.800 -0.262 0.000 2.205 99 G HA2 -0.164 3.801 3.960 0.008 0.000 0.180 99 G HA3 -0.164 3.801 3.960 0.008 0.000 0.180 99 G C 0.068 174.875 174.900 -0.155 0.000 1.004 99 G CA -0.612 44.353 45.100 -0.225 0.000 0.670 99 G HN 0.097 nan 8.290 nan 0.000 0.496 100 L N 2.137 123.293 121.223 -0.112 0.000 2.436 100 L HA 0.532 4.876 4.340 0.008 0.000 0.265 100 L C 1.483 178.381 176.870 0.046 0.000 1.168 100 L CA 0.077 54.909 54.840 -0.013 0.000 0.815 100 L CB 1.182 43.265 42.059 0.041 0.000 1.109 100 L HN 0.447 nan 8.230 nan 0.000 0.462 101 S N 0.714 116.459 115.700 0.074 0.000 2.592 101 S HA 0.181 4.656 4.470 0.008 0.000 0.271 101 S C 1.076 175.774 174.600 0.163 0.000 1.326 101 S CA -0.958 57.320 58.200 0.130 0.000 1.024 101 S CB 1.651 64.880 63.200 0.047 0.000 0.921 101 S HN 0.340 nan 8.310 nan 0.000 0.527 102 V N 2.713 122.728 119.914 0.168 0.000 2.332 102 V HA -0.210 3.915 4.120 0.008 0.000 0.248 102 V C 2.896 179.028 176.094 0.064 0.000 1.055 102 V CA 2.134 64.474 62.300 0.067 0.000 1.038 102 V CB -1.079 30.728 31.823 -0.027 0.000 0.651 102 V HN 0.843 nan 8.190 nan 0.000 0.450 103 R N -0.196 120.339 120.500 0.059 0.000 2.083 103 R HA -0.207 4.137 4.340 0.008 0.000 0.237 103 R C 2.346 178.765 176.300 0.198 0.000 1.137 103 R CA 1.917 58.087 56.100 0.117 0.000 0.951 103 R CB -0.386 29.835 30.300 -0.131 0.000 0.851 103 R HN 0.615 nan 8.270 nan 0.000 0.434 104 E N 0.412 120.686 120.200 0.123 0.000 2.077 104 E HA -0.183 4.171 4.350 0.008 0.000 0.193 104 E C 2.051 178.722 176.600 0.119 0.000 0.989 104 E CA 1.179 57.662 56.400 0.138 0.000 0.800 104 E CB -0.081 29.677 29.700 0.096 0.000 0.746 104 E HN 0.341 nan 8.360 nan 0.000 0.452 105 I N 0.772 121.396 120.570 0.090 0.000 2.233 105 I HA -0.255 3.919 4.170 0.008 0.000 0.243 105 I C 2.326 178.441 176.117 -0.003 0.000 1.093 105 I CA 0.851 62.178 61.300 0.045 0.000 1.380 105 I CB -0.147 37.874 38.000 0.034 0.000 1.067 105 I HN 0.100 nan 8.210 nan 0.000 0.413 106 L N 0.538 121.770 121.223 0.014 0.000 2.093 106 L HA -0.167 4.177 4.340 0.008 0.000 0.208 106 L C 2.772 179.654 176.870 0.021 0.000 1.085 106 L CA 1.281 56.119 54.840 -0.003 0.000 0.755 106 L CB -0.715 41.359 42.059 0.025 0.000 0.904 106 L HN 0.242 nan 8.230 nan 0.000 0.435 107 A N -0.452 122.418 122.820 0.082 0.000 2.067 107 A HA -0.203 4.121 4.320 0.008 0.000 0.219 107 A C 2.136 179.735 177.584 0.025 0.000 1.158 107 A CA 1.479 53.535 52.037 0.032 0.000 0.661 107 A CB -0.289 18.764 19.000 0.088 0.000 0.801 107 A HN 0.343 nan 8.150 nan 0.000 0.452 108 E N 0.332 120.563 120.200 0.051 0.000 2.072 108 E HA -0.070 4.285 4.350 0.008 0.000 0.190 108 E C 1.799 178.419 176.600 0.034 0.000 0.982 108 E CA 1.027 57.459 56.400 0.054 0.000 0.803 108 E CB -0.392 29.357 29.700 0.082 0.000 0.755 108 E HN 0.592 nan 8.360 nan 0.000 0.453 109 L N 0.274 121.498 121.223 0.001 0.000 2.083 109 L HA -0.141 4.203 4.340 0.008 0.000 0.209 109 L C 2.375 179.247 176.870 0.003 0.000 1.083 109 L CA 1.761 56.599 54.840 -0.003 0.000 0.752 109 L CB -0.719 41.302 42.059 -0.063 0.000 0.899 109 L HN 0.305 nan 8.230 nan 0.000 0.433 110 T N -3.487 111.057 114.554 -0.018 0.000 3.148 110 T HA 0.179 4.534 4.350 0.008 0.000 0.253 110 T C 1.316 175.992 174.700 -0.040 0.000 1.134 110 T CA 0.374 62.450 62.100 -0.039 0.000 1.051 110 T CB 0.166 68.998 68.868 -0.061 0.000 0.959 110 T HN 0.467 nan 8.240 nan 0.000 0.525 111 G N 2.071 110.861 108.800 -0.018 0.000 2.225 111 G HA2 -0.193 3.772 3.960 0.008 0.000 0.264 111 G HA3 -0.193 3.772 3.960 0.008 0.000 0.264 111 G C -0.119 174.764 174.900 -0.029 0.000 1.060 111 G CA -0.428 44.666 45.100 -0.011 0.000 0.833 111 G HN 0.614 nan 8.290 nan 0.000 0.498 112 R N -0.423 120.053 120.500 -0.040 0.000 2.828 112 R HA 0.482 4.826 4.340 0.008 0.000 0.264 112 R C 1.621 177.902 176.300 -0.032 0.000 1.022 112 R CA -0.498 55.563 56.100 -0.066 0.000 1.021 112 R CB 0.604 30.819 30.300 -0.142 0.000 1.163 112 R HN 0.444 nan 8.270 nan 0.000 0.494 113 K N -0.217 120.163 120.400 -0.033 0.000 2.281 113 K HA -0.067 4.257 4.320 0.008 0.000 0.203 113 K C 1.241 177.871 176.600 0.050 0.000 1.046 113 K CA 1.856 58.147 56.287 0.006 0.000 0.938 113 K CB -0.130 32.371 32.500 0.001 0.000 0.737 113 K HN 0.654 nan 8.250 nan 0.000 0.458 114 G N 1.215 110.050 108.800 0.058 0.000 2.985 114 G HA2 0.147 4.111 3.960 0.008 0.000 0.209 114 G HA3 0.147 4.111 3.960 0.008 0.000 0.209 114 G C 0.497 175.517 174.900 0.201 0.000 1.165 114 G CA -0.058 45.160 45.100 0.198 0.000 0.776 114 G HN 0.416 nan 8.290 nan 0.000 0.541 115 G N -0.448 108.421 108.800 0.116 0.000 2.594 115 G HA2 0.202 4.166 3.960 0.008 0.000 0.243 115 G HA3 0.202 4.166 3.960 0.008 0.000 0.243 115 G C 1.488 176.457 174.900 0.114 0.000 1.229 115 G CA 0.223 45.391 45.100 0.113 0.000 0.843 115 G HN 0.557 nan 8.290 nan 0.000 0.578 116 C N -0.215 119.156 119.300 0.118 0.000 2.410 116 C HA 0.221 4.685 4.460 0.008 0.000 0.281 116 C C 2.293 177.351 174.990 0.114 0.000 1.318 116 C CA 0.777 59.865 59.018 0.117 0.000 1.776 116 C CB -1.102 26.717 27.740 0.132 0.000 1.942 116 C HN 0.819 nan 8.230 nan 0.000 0.508 117 A N -0.321 122.571 122.820 0.120 0.000 2.594 117 A HA 0.430 4.754 4.320 0.008 0.000 0.287 117 A C 0.864 178.499 177.584 0.085 0.000 1.227 117 A CA -0.275 51.823 52.037 0.102 0.000 0.952 117 A CB -0.510 18.579 19.000 0.148 0.000 1.161 117 A HN 0.623 nan 8.150 nan 0.000 0.524 118 K N -1.056 119.393 120.400 0.081 0.000 3.035 118 K HA -0.255 4.070 4.320 0.008 0.000 0.262 118 K C 0.955 177.584 176.600 0.050 0.000 1.024 118 K CA 0.645 56.972 56.287 0.067 0.000 0.748 118 K CB -2.142 30.401 32.500 0.073 0.000 1.247 118 K HN 1.684 nan 8.250 nan 0.000 0.482 119 G N -0.192 108.643 108.800 0.059 0.000 2.179 119 G HA2 -0.343 3.622 3.960 0.008 0.000 0.260 119 G HA3 -0.343 3.622 3.960 0.008 0.000 0.260 119 G C 0.884 175.818 174.900 0.058 0.000 0.977 119 G CA 0.565 45.693 45.100 0.046 0.000 0.641 119 G HN 0.231 nan 8.290 nan 0.000 0.533 120 K N 0.309 120.754 120.400 0.074 0.000 2.097 120 K HA 0.012 4.337 4.320 0.008 0.000 0.205 120 K C 2.522 179.193 176.600 0.118 0.000 1.050 120 K CA 1.696 58.029 56.287 0.077 0.000 0.938 120 K CB -0.558 31.990 32.500 0.081 0.000 0.718 120 K HN 0.521 nan 8.250 nan 0.000 0.442 121 G N -0.227 108.677 108.800 0.173 0.000 2.576 121 G HA2 0.248 4.212 3.960 0.008 0.000 0.210 121 G HA3 0.248 4.212 3.960 0.008 0.000 0.210 121 G C 0.724 175.807 174.900 0.305 0.000 1.143 121 G CA 0.593 45.864 45.100 0.285 0.000 0.819 121 G HN 0.509 nan 8.290 nan 0.000 0.534 122 G N -0.052 108.868 108.800 0.200 0.000 2.601 122 G HA2 -0.262 3.702 3.960 0.008 0.000 0.252 122 G HA3 -0.262 3.702 3.960 0.008 0.000 0.252 122 G C 1.200 176.200 174.900 0.166 0.000 1.294 122 G CA 0.712 45.910 45.100 0.164 0.000 0.912 122 G HN 0.937 nan 8.290 nan 0.000 0.574 123 S N -0.764 115.043 115.700 0.177 0.000 2.383 123 S HA -0.072 4.403 4.470 0.008 0.000 0.229 123 S C 2.500 177.229 174.600 0.215 0.000 1.030 123 S CA 2.446 60.799 58.200 0.255 0.000 1.002 123 S CB -0.338 63.067 63.200 0.341 0.000 0.829 123 S HN 0.491 nan 8.310 nan 0.000 0.467 124 M N 0.213 119.818 119.600 0.009 0.000 2.541 124 M HA 0.112 4.597 4.480 0.008 0.000 0.252 124 M C -0.365 175.715 176.300 -0.368 0.000 1.125 124 M CA 0.553 55.718 55.300 -0.224 0.000 1.091 124 M CB 0.147 32.452 32.600 -0.492 0.000 1.420 124 M HN 0.213 nan 8.290 nan 0.000 0.486 125 H N 0.628 119.757 119.070 0.098 0.000 2.854 125 H HA 0.533 5.094 4.556 0.008 0.000 0.275 125 H C -0.990 174.331 175.328 -0.011 0.000 1.198 125 H CA -0.086 55.963 56.048 0.002 0.000 1.489 125 H CB 0.430 30.315 29.762 0.206 0.000 1.519 125 H HN 0.189 nan 8.280 nan 0.000 0.503 126 M N 2.685 122.179 119.600 -0.177 0.000 2.393 126 M HA 0.398 4.882 4.480 0.008 0.000 0.299 126 M C -1.428 174.701 176.300 -0.285 0.000 1.103 126 M CA -0.740 54.551 55.300 -0.015 0.000 0.910 126 M CB 2.581 35.281 32.600 0.167 0.000 1.659 126 M HN 0.243 nan 8.290 nan 0.000 0.445 127 Y N 0.428 120.847 120.300 0.199 0.000 2.570 127 Y HA 0.920 5.475 4.550 0.008 0.000 0.345 127 Y C -0.117 175.906 175.900 0.206 0.000 1.014 127 Y CA -1.060 57.127 58.100 0.144 0.000 1.063 127 Y CB 1.973 40.433 38.460 -0.001 0.000 1.272 127 Y HN 0.759 nan 8.280 nan 0.000 0.477 128 A N 0.962 123.992 122.820 0.351 0.000 2.593 128 A HA 0.672 4.996 4.320 0.008 0.000 0.290 128 A C -1.330 176.299 177.584 0.075 0.000 1.126 128 A CA -1.203 50.952 52.037 0.196 0.000 0.695 128 A CB 1.374 20.478 19.000 0.173 0.000 1.290 128 A HN 0.620 nan 8.150 nan 0.000 0.414 129 K N 1.109 121.519 120.400 0.016 0.000 2.491 129 K HA 0.097 4.421 4.320 0.008 0.000 0.279 129 K C 0.170 176.736 176.600 -0.057 0.000 1.026 129 K CA 1.486 57.747 56.287 -0.043 0.000 1.070 129 K CB -0.471 32.013 32.500 -0.026 0.000 0.887 129 K HN 0.647 nan 8.250 nan 0.000 0.481 130 N N 1.508 120.113 118.700 -0.158 0.000 2.800 130 N HA -0.265 4.480 4.740 0.008 0.000 0.250 130 N C -1.321 174.225 175.510 0.061 0.000 1.078 130 N CA 1.415 54.412 53.050 -0.088 0.000 0.804 130 N CB -1.623 36.782 38.487 -0.137 0.000 1.135 130 N HN 0.485 nan 8.380 nan 0.000 0.565 131 F N 0.473 120.282 119.950 -0.235 0.000 2.553 131 F HA 0.412 4.944 4.527 0.008 0.000 0.335 131 F C -0.629 175.114 175.800 -0.096 0.000 1.148 131 F CA -1.045 56.924 58.000 -0.052 0.000 0.963 131 F CB 0.555 39.548 39.000 -0.011 0.000 1.217 131 F HN -0.007 nan 8.300 nan 0.000 0.441 132 Y N 4.704 124.712 120.300 -0.488 0.000 2.718 132 Y HA 0.541 5.095 4.550 0.007 0.000 0.322 132 Y C 1.072 176.648 175.900 -0.540 0.000 1.122 132 Y CA -0.255 57.673 58.100 -0.287 0.000 1.348 132 Y CB -0.084 38.312 38.460 -0.107 0.000 1.174 132 Y HN 0.867 nan 8.280 nan 0.000 0.523 133 G N -0.840 107.264 108.800 -1.159 0.000 2.661 133 G HA2 0.316 4.281 3.960 0.008 0.000 0.685 133 G HA3 0.316 4.281 3.960 0.008 0.000 0.685 133 G C 0.014 174.478 174.900 -0.727 0.000 1.298 133 G CA -0.364 44.150 45.100 -0.978 0.000 0.855 133 G HN 1.064 nan 8.290 nan 0.000 0.560 134 G N -0.360 108.259 108.800 -0.301 0.000 2.623 134 G HA2 0.085 4.049 3.960 0.008 0.000 0.281 134 G HA3 0.085 4.049 3.960 0.008 0.000 0.281 134 G C -0.360 174.445 174.900 -0.158 0.000 1.087 134 G CA 0.564 45.520 45.100 -0.239 0.000 1.244 134 G HN 1.467 nan 8.290 nan 0.000 0.544 135 N N -0.292 118.369 118.700 -0.064 0.000 2.397 135 N HA 0.550 5.295 4.740 0.008 0.000 0.291 135 N C 0.879 176.452 175.510 0.105 0.000 1.065 135 N CA -0.086 53.000 53.050 0.060 0.000 0.884 135 N CB 1.950 40.443 38.487 0.010 0.000 1.551 135 N HN 0.463 nan 8.380 nan 0.000 0.487 136 G N 0.809 109.720 108.800 0.186 0.000 3.126 136 G HA2 0.141 4.105 3.960 0.008 0.000 0.224 136 G HA3 0.141 4.105 3.960 0.008 0.000 0.224 136 G C 0.325 175.280 174.900 0.092 0.000 1.142 136 G CA 0.144 45.327 45.100 0.137 0.000 0.759 136 G HN 0.432 nan 8.290 nan 0.000 0.550 137 I N 2.311 122.940 120.570 0.099 0.000 2.312 137 I HA 0.225 4.400 4.170 0.008 0.000 0.290 137 I C 0.281 176.435 176.117 0.061 0.000 1.008 137 I CA -1.344 59.993 61.300 0.061 0.000 1.226 137 I CB 1.111 39.142 38.000 0.052 0.000 1.371 137 I HN -0.303 nan 8.210 nan 0.000 0.468 138 V N 6.997 126.948 119.914 0.061 0.000 2.509 138 V HA 0.248 4.373 4.120 0.008 0.000 0.297 138 V C 1.402 177.511 176.094 0.025 0.000 1.014 138 V CA 1.547 63.888 62.300 0.068 0.000 1.127 138 V CB 0.103 31.967 31.823 0.069 0.000 0.925 138 V HN 1.152 nan 8.190 nan 0.000 0.480 139 G N 4.351 113.155 108.800 0.008 0.000 2.258 139 G HA2 -0.242 3.723 3.960 0.008 0.000 0.233 139 G HA3 -0.242 3.723 3.960 0.008 0.000 0.233 139 G C 1.028 175.900 174.900 -0.048 0.000 1.006 139 G CA 0.420 45.492 45.100 -0.047 0.000 0.620 139 G HN 1.292 nan 8.290 nan 0.000 0.511 140 A N 0.771 123.582 122.820 -0.015 0.000 2.015 140 A HA 0.058 4.383 4.320 0.008 0.000 0.219 140 A C 2.224 179.797 177.584 -0.018 0.000 1.163 140 A CA 2.377 54.408 52.037 -0.011 0.000 0.646 140 A CB -0.370 18.638 19.000 0.013 0.000 0.806 140 A HN 1.017 nan 8.150 nan 0.000 0.448 141 Q N 0.220 120.008 119.800 -0.021 0.000 2.436 141 Q HA -0.045 4.299 4.340 0.008 0.000 0.209 141 Q C 1.602 177.578 176.000 -0.041 0.000 0.965 141 Q CA 1.650 57.432 55.803 -0.036 0.000 0.910 141 Q CB -0.832 27.873 28.738 -0.054 0.000 0.980 141 Q HN 0.381 nan 8.270 nan 0.000 0.491 142 V N 1.902 121.793 119.914 -0.038 0.000 2.283 142 V HA -0.119 4.006 4.120 0.008 0.000 0.243 142 V C -0.518 175.582 176.094 0.011 0.000 1.039 142 V CA 1.664 63.956 62.300 -0.012 0.000 1.016 142 V CB -1.545 30.210 31.823 -0.113 0.000 0.650 142 V HN 0.266 nan 8.190 nan 0.000 0.449 143 P HA -0.134 nan 4.420 nan 0.000 0.216 143 P C 1.931 179.217 177.300 -0.024 0.000 1.150 143 P CA 1.440 64.540 63.100 -0.001 0.000 0.837 143 P CB -0.069 31.625 31.700 -0.010 0.000 0.786 144 L N -1.234 119.960 121.223 -0.049 0.000 2.012 144 L HA -0.141 4.204 4.340 0.008 0.000 0.210 144 L C 2.682 179.460 176.870 -0.154 0.000 1.073 144 L CA 2.052 56.839 54.840 -0.089 0.000 0.748 144 L CB -1.875 40.135 42.059 -0.081 0.000 0.891 144 L HN 0.083 nan 8.230 nan 0.000 0.431 145 G N -0.290 108.419 108.800 -0.152 0.000 2.440 145 G HA2 -0.274 3.691 3.960 0.008 0.000 0.218 145 G HA3 -0.274 3.691 3.960 0.008 0.000 0.218 145 G C 1.763 176.538 174.900 -0.208 0.000 1.154 145 G CA 0.897 45.872 45.100 -0.208 0.000 0.767 145 G HN 0.485 nan 8.290 nan 0.000 0.552 146 A N 0.697 123.431 122.820 -0.144 0.000 1.972 146 A HA 0.170 4.495 4.320 0.008 0.000 0.219 146 A C 2.654 180.218 177.584 -0.034 0.000 1.169 146 A CA 2.039 54.028 52.037 -0.080 0.000 0.635 146 A CB -0.843 18.201 19.000 0.074 0.000 0.810 146 A HN 0.522 nan 8.150 nan 0.000 0.446 147 G N -0.050 108.715 108.800 -0.058 0.000 2.403 147 G HA2 -0.103 3.862 3.960 0.008 0.000 0.216 147 G HA3 -0.103 3.862 3.960 0.008 0.000 0.216 147 G C 1.472 176.280 174.900 -0.153 0.000 1.154 147 G CA 0.997 46.056 45.100 -0.069 0.000 0.784 147 G HN 0.478 nan 8.290 nan 0.000 0.538 148 I N 1.430 121.850 120.570 -0.249 0.000 2.286 148 I HA -0.132 4.043 4.170 0.008 0.000 0.248 148 I C 3.198 179.149 176.117 -0.277 0.000 1.115 148 I CA 0.951 62.031 61.300 -0.367 0.000 1.392 148 I CB -0.086 37.548 38.000 -0.610 0.000 1.065 148 I HN 0.224 nan 8.210 nan 0.000 0.418 149 A N 0.677 123.384 122.820 -0.188 0.000 1.930 149 A HA -0.154 4.171 4.320 0.008 0.000 0.217 149 A C 2.365 179.922 177.584 -0.045 0.000 1.175 149 A CA 1.161 53.131 52.037 -0.112 0.000 0.627 149 A CB -0.752 18.191 19.000 -0.095 0.000 0.815 149 A HN 0.464 nan 8.150 nan 0.000 0.443 150 L N -0.567 120.646 121.223 -0.016 0.000 2.042 150 L HA -0.183 4.162 4.340 0.008 0.000 0.210 150 L C 2.719 179.594 176.870 0.007 0.000 1.076 150 L CA 1.699 56.557 54.840 0.032 0.000 0.749 150 L CB -0.355 41.731 42.059 0.045 0.000 0.893 150 L HN 0.377 nan 8.230 nan 0.000 0.432 151 A N -0.827 121.945 122.820 -0.079 0.000 1.902 151 A HA -0.235 4.089 4.320 0.008 0.000 0.217 151 A C 2.342 179.910 177.584 -0.027 0.000 1.181 151 A CA 1.689 53.668 52.037 -0.098 0.000 0.623 151 A CB -1.382 17.510 19.000 -0.179 0.000 0.818 151 A HN 0.678 nan 8.150 nan 0.000 0.443 152 C N -0.624 118.629 119.300 -0.079 0.000 2.413 152 C HA -0.122 4.343 4.460 0.008 0.000 0.276 152 C C 2.711 177.724 174.990 0.039 0.000 1.236 152 C CA 1.476 60.479 59.018 -0.025 0.000 1.735 152 C CB -1.030 26.689 27.740 -0.034 0.000 2.031 152 C HN 0.740 nan 8.230 nan 0.000 0.474 153 K N -0.494 119.934 120.400 0.047 0.000 2.002 153 K HA -0.205 4.119 4.320 0.008 0.000 0.209 153 K C 2.107 178.755 176.600 0.079 0.000 1.048 153 K CA 1.628 57.950 56.287 0.059 0.000 0.930 153 K CB -0.526 32.011 32.500 0.063 0.000 0.714 153 K HN 0.538 nan 8.250 nan 0.000 0.438 154 Y N 2.077 122.353 120.300 -0.040 0.000 2.139 154 Y HA -0.279 4.276 4.550 0.008 0.000 0.282 154 Y C 1.718 177.599 175.900 -0.031 0.000 1.179 154 Y CA 2.144 60.216 58.100 -0.047 0.000 1.161 154 Y CB -0.106 38.318 38.460 -0.060 0.000 0.970 154 Y HN 0.267 nan 8.280 nan 0.000 0.511 155 N N -0.591 118.234 118.700 0.209 0.000 2.463 155 N HA 0.035 4.779 4.740 0.008 0.000 0.181 155 N C 1.427 176.975 175.510 0.064 0.000 1.078 155 N CA 1.107 54.239 53.050 0.137 0.000 0.902 155 N CB -0.163 38.397 38.487 0.120 0.000 0.970 155 N HN 0.481 nan 8.380 nan 0.000 0.451 156 G N 1.368 110.195 108.800 0.045 0.000 2.179 156 G HA2 -0.278 3.686 3.960 0.008 0.000 0.257 156 G HA3 -0.278 3.686 3.960 0.008 0.000 0.257 156 G C 0.661 175.579 174.900 0.030 0.000 1.010 156 G CA 0.279 45.393 45.100 0.022 0.000 0.736 156 G HN 0.252 nan 8.290 nan 0.000 0.513 157 K N 0.503 120.932 120.400 0.048 0.000 2.437 157 K HA 0.184 4.508 4.320 0.008 0.000 0.205 157 K C 0.796 177.427 176.600 0.053 0.000 1.026 157 K CA 0.218 56.536 56.287 0.051 0.000 1.153 157 K CB 0.336 32.876 32.500 0.067 0.000 0.863 157 K HN 0.417 nan 8.250 nan 0.000 0.502 158 D N 1.185 121.613 120.400 0.046 0.000 3.076 158 D HA -0.163 4.481 4.640 0.008 0.000 0.218 158 D C -0.392 175.945 176.300 0.061 0.000 1.156 158 D CA 1.055 55.081 54.000 0.042 0.000 0.921 158 D CB -0.767 40.051 40.800 0.030 0.000 1.113 158 D HN 0.458 nan 8.370 nan 0.000 0.418 159 E N -0.187 120.067 120.200 0.090 0.000 2.349 159 E HA 0.430 4.784 4.350 0.008 0.000 0.262 159 E C 0.640 177.316 176.600 0.126 0.000 1.088 159 E CA -0.619 55.862 56.400 0.136 0.000 0.899 159 E CB 1.749 31.593 29.700 0.240 0.000 1.044 159 E HN 0.155 nan 8.360 nan 0.000 0.420 160 V N -1.659 118.342 119.914 0.145 0.000 3.074 160 V HA 0.615 4.740 4.120 0.008 0.000 0.314 160 V C -0.888 175.281 176.094 0.125 0.000 1.117 160 V CA -1.027 61.332 62.300 0.099 0.000 1.014 160 V CB 1.810 33.676 31.823 0.072 0.000 1.057 160 V HN 0.845 nan 8.190 nan 0.000 0.438 161 C N 3.696 123.019 119.300 0.038 0.000 2.369 161 C HA 0.805 5.270 4.460 0.008 0.000 0.322 161 C C -0.641 174.328 174.990 -0.036 0.000 1.258 161 C CA -0.398 58.631 59.018 0.018 0.000 1.487 161 C CB -0.019 27.667 27.740 -0.090 0.000 2.165 161 C HN 0.868 nan 8.230 nan 0.000 0.483 162 L N 5.502 126.727 121.223 0.003 0.000 2.264 162 L HA 0.492 4.836 4.340 0.008 0.000 0.289 162 L C 0.601 177.431 176.870 -0.065 0.000 1.044 162 L CA 0.711 55.536 54.840 -0.025 0.000 0.807 162 L CB 1.528 43.598 42.059 0.017 0.000 1.192 162 L HN 0.692 nan 8.230 nan 0.000 0.425 163 T N 4.724 119.226 114.554 -0.087 0.000 2.934 163 T HA 0.565 4.920 4.350 0.008 0.000 0.328 163 T C -0.375 174.357 174.700 0.053 0.000 1.068 163 T CA -0.400 61.659 62.100 -0.067 0.000 1.018 163 T CB 0.458 69.223 68.868 -0.172 0.000 1.009 163 T HN 0.065 nan 8.240 nan 0.000 0.471 164 L N 4.437 125.645 121.223 -0.026 0.000 2.325 164 L HA 0.705 5.049 4.340 0.008 0.000 0.279 164 L C -0.488 176.406 176.870 0.041 0.000 1.054 164 L CA -0.666 54.130 54.840 -0.072 0.000 0.804 164 L CB 0.557 42.462 42.059 -0.256 0.000 1.200 164 L HN 0.651 nan 8.230 nan 0.000 0.436 165 Y N -0.260 119.985 120.300 -0.092 0.000 2.571 165 Y HA 0.848 5.403 4.550 0.008 0.000 0.341 165 Y C 0.038 175.869 175.900 -0.115 0.000 1.076 165 Y CA -1.527 56.511 58.100 -0.104 0.000 1.029 165 Y CB 0.740 39.163 38.460 -0.063 0.000 1.308 165 Y HN 0.617 nan 8.280 nan 0.000 0.461 166 G N 0.531 109.303 108.800 -0.046 0.000 2.580 166 G HA2 0.224 4.188 3.960 0.008 0.000 0.278 166 G HA3 0.224 4.188 3.960 0.008 0.000 0.278 166 G C 0.315 175.145 174.900 -0.116 0.000 1.212 166 G CA -0.153 44.870 45.100 -0.129 0.000 0.939 166 G HN 0.921 nan 8.290 nan 0.000 0.513 167 D N -0.441 119.800 120.400 -0.266 0.000 2.144 167 D HA -0.127 4.517 4.640 0.008 0.000 0.199 167 D C 2.152 178.406 176.300 -0.077 0.000 0.984 167 D CA 1.361 55.096 54.000 -0.442 0.000 0.834 167 D CB -0.618 39.826 40.800 -0.595 0.000 0.955 167 D HN 0.471 nan 8.370 nan 0.000 0.465 168 G N 1.229 110.019 108.800 -0.016 0.000 2.418 168 G HA2 -0.142 3.823 3.960 0.008 0.000 0.217 168 G HA3 -0.142 3.823 3.960 0.008 0.000 0.217 168 G C 1.898 176.849 174.900 0.085 0.000 1.158 168 G CA 1.476 46.602 45.100 0.043 0.000 0.771 168 G HN 0.489 nan 8.290 nan 0.000 0.545 169 A N 1.108 123.987 122.820 0.099 0.000 2.019 169 A HA 0.286 4.610 4.320 0.008 0.000 0.219 169 A C 2.710 180.367 177.584 0.120 0.000 1.164 169 A CA 1.942 54.044 52.037 0.109 0.000 0.644 169 A CB -0.598 18.485 19.000 0.140 0.000 0.805 169 A HN 0.830 nan 8.150 nan 0.000 0.449 170 A N 0.159 123.127 122.820 0.247 0.000 2.131 170 A HA -0.149 4.175 4.320 0.008 0.000 0.220 170 A C 1.483 179.231 177.584 0.272 0.000 1.158 170 A CA 1.476 53.695 52.037 0.303 0.000 0.665 170 A CB -0.418 18.930 19.000 0.580 0.000 0.795 170 A HN 0.564 nan 8.150 nan 0.000 0.460 171 N N 0.123 118.965 118.700 0.236 0.000 2.235 171 N HA 0.037 4.782 4.740 0.008 0.000 0.209 171 N C -0.247 175.359 175.510 0.160 0.000 1.122 171 N CA 0.072 53.258 53.050 0.227 0.000 0.845 171 N CB 0.259 38.824 38.487 0.130 0.000 1.004 171 N HN 0.476 nan 8.380 nan 0.000 0.499 172 Q N 0.051 119.926 119.800 0.126 0.000 2.304 172 Q HA 0.165 4.510 4.340 0.008 0.000 0.260 172 Q C 1.263 177.339 176.000 0.128 0.000 0.965 172 Q CA -0.082 55.756 55.803 0.059 0.000 0.898 172 Q CB 1.338 30.061 28.738 -0.026 0.000 1.196 172 Q HN 0.249 nan 8.270 nan 0.000 0.402 173 G N 2.765 111.611 108.800 0.077 0.000 2.418 173 G HA2 -0.313 3.652 3.960 0.008 0.000 0.217 173 G HA3 -0.313 3.652 3.960 0.008 0.000 0.217 173 G C 1.149 176.089 174.900 0.067 0.000 1.158 173 G CA 0.896 46.054 45.100 0.096 0.000 0.771 173 G HN 0.748 nan 8.290 nan 0.000 0.545 174 Q N -0.026 119.760 119.800 -0.023 0.000 2.291 174 Q HA 0.019 4.363 4.340 0.008 0.000 0.206 174 Q C 2.369 178.244 176.000 -0.209 0.000 0.976 174 Q CA 0.915 56.671 55.803 -0.078 0.000 0.875 174 Q CB -0.427 28.270 28.738 -0.067 0.000 0.927 174 Q HN 0.516 nan 8.270 nan 0.000 0.450 175 I N 0.269 120.629 120.570 -0.349 0.000 2.226 175 I HA -0.231 3.944 4.170 0.008 0.000 0.245 175 I C 1.768 177.145 176.117 -1.234 0.000 1.100 175 I CA 1.273 62.082 61.300 -0.819 0.000 1.374 175 I CB -0.315 37.054 38.000 -1.052 0.000 1.057 175 I HN 0.113 nan 8.210 nan 0.000 0.413 176 F N 1.250 120.806 119.950 -0.657 0.000 2.171 176 F HA -0.171 4.361 4.527 0.007 0.000 0.300 176 F C 2.501 178.180 175.800 -0.201 0.000 1.090 176 F CA 1.207 58.966 58.000 -0.403 0.000 1.293 176 F CB -0.651 38.254 39.000 -0.157 0.000 1.013 176 F HN 0.078 nan 8.300 nan 0.000 0.486 177 E N 0.331 120.513 120.200 -0.031 0.000 2.077 177 E HA -0.201 4.153 4.350 0.008 0.000 0.193 177 E C 2.471 179.027 176.600 -0.073 0.000 0.989 177 E CA 1.062 57.444 56.400 -0.030 0.000 0.800 177 E CB -0.391 29.292 29.700 -0.029 0.000 0.746 177 E HN 0.397 nan 8.360 nan 0.000 0.452 178 A N 0.932 123.659 122.820 -0.155 0.000 1.902 178 A HA -0.192 4.133 4.320 0.008 0.000 0.217 178 A C 1.874 179.473 177.584 0.025 0.000 1.181 178 A CA 1.218 53.224 52.037 -0.053 0.000 0.623 178 A CB -0.750 18.249 19.000 -0.003 0.000 0.818 178 A HN 0.212 nan 8.150 nan 0.000 0.443 179 Y N 0.223 120.368 120.300 -0.258 0.000 2.081 179 Y HA -0.255 4.300 4.550 0.008 0.000 0.280 179 Y C 2.418 178.397 175.900 0.132 0.000 1.163 179 Y CA 1.275 59.206 58.100 -0.282 0.000 1.135 179 Y CB -1.279 36.922 38.460 -0.433 0.000 0.970 179 Y HN 0.528 nan 8.280 nan 0.000 0.498 180 N N -0.222 118.680 118.700 0.336 0.000 2.084 180 N HA -0.190 4.555 4.740 0.008 0.000 0.190 180 N C 1.765 177.200 175.510 -0.125 0.000 1.030 180 N CA 1.681 54.824 53.050 0.154 0.000 0.849 180 N CB -0.321 38.192 38.487 0.045 0.000 1.012 180 N HN 0.285 nan 8.380 nan 0.000 0.423 181 M N -0.522 118.942 119.600 -0.227 0.000 2.175 181 M HA -0.019 4.466 4.480 0.008 0.000 0.264 181 M C 2.125 178.174 176.300 -0.418 0.000 1.063 181 M CA 1.399 56.309 55.300 -0.651 0.000 1.119 181 M CB -0.173 32.004 32.600 -0.705 0.000 1.377 181 M HN 0.319 nan 8.290 nan 0.000 0.415 182 A N 0.212 123.041 122.820 0.015 0.000 1.933 182 A HA -0.070 4.255 4.320 0.008 0.000 0.218 182 A C 2.293 179.985 177.584 0.181 0.000 1.175 182 A CA 1.933 54.094 52.037 0.207 0.000 0.628 182 A CB -0.849 18.433 19.000 0.469 0.000 0.814 182 A HN 0.503 nan 8.150 nan 0.000 0.444 183 A N -0.864 122.059 122.820 0.171 0.000 1.897 183 A HA 0.095 4.419 4.320 0.008 0.000 0.215 183 A C 2.044 179.643 177.584 0.025 0.000 1.181 183 A CA 1.466 53.605 52.037 0.170 0.000 0.620 183 A CB -0.560 18.620 19.000 0.301 0.000 0.821 183 A HN 0.474 nan 8.150 nan 0.000 0.443 184 L N -1.338 119.795 121.223 -0.150 0.000 2.013 184 L HA -0.146 4.198 4.340 0.008 0.000 0.212 184 L C 1.768 178.642 176.870 0.007 0.000 1.073 184 L CA 1.708 56.415 54.840 -0.223 0.000 0.753 184 L CB -0.616 41.098 42.059 -0.576 0.000 0.890 184 L HN 0.653 nan 8.230 nan 0.000 0.432 185 W N -0.277 121.059 121.300 0.061 0.000 3.278 185 W HA 0.234 4.899 4.660 0.007 0.000 0.308 185 W C 0.629 177.181 176.519 0.055 0.000 1.253 185 W CA -0.511 56.864 57.345 0.051 0.000 1.759 185 W CB -0.747 28.745 29.460 0.054 0.000 1.093 185 W HN 0.135 nan 8.180 nan 0.000 0.648 186 K N 0.603 121.141 120.400 0.229 0.000 3.257 186 K HA -0.209 4.115 4.320 0.008 0.000 0.270 186 K C -0.096 176.606 176.600 0.171 0.000 0.984 186 K CA 0.235 56.624 56.287 0.171 0.000 0.739 186 K CB -1.995 30.575 32.500 0.117 0.000 1.351 186 K HN 0.119 nan 8.250 nan 0.000 0.463 187 L N 1.533 122.876 121.223 0.200 0.000 2.397 187 L HA 0.193 4.538 4.340 0.008 0.000 0.271 187 L C -1.162 175.771 176.870 0.105 0.000 1.148 187 L CA -1.909 53.025 54.840 0.157 0.000 0.825 187 L CB 0.275 42.438 42.059 0.173 0.000 1.117 187 L HN -0.003 nan 8.230 nan 0.000 0.456 188 P HA 0.023 nan 4.420 nan 0.000 0.226 188 P C -0.507 176.793 177.300 -0.001 0.000 1.783 188 P CA -0.116 63.014 63.100 0.049 0.000 0.980 188 P CB -0.100 31.624 31.700 0.040 0.000 1.967 189 C N 3.670 122.944 119.300 -0.044 0.000 2.281 189 C HA 0.482 4.947 4.460 0.008 0.000 0.325 189 C C 0.358 175.228 174.990 -0.200 0.000 1.282 189 C CA -0.890 57.990 59.018 -0.229 0.000 1.640 189 C CB -0.655 26.794 27.740 -0.485 0.000 2.288 189 C HN 0.333 nan 8.230 nan 0.000 0.507 190 I N 6.878 127.360 120.570 -0.147 0.000 2.287 190 I HA 0.260 4.434 4.170 0.008 0.000 0.290 190 I C -0.508 175.576 176.117 -0.056 0.000 1.069 190 I CA -0.008 61.272 61.300 -0.034 0.000 1.237 190 I CB 0.151 38.166 38.000 0.025 0.000 1.418 190 I HN 0.492 nan 8.210 nan 0.000 0.481 191 F N 6.888 126.911 119.950 0.121 0.000 2.472 191 F HA 0.350 4.882 4.527 0.007 0.000 0.364 191 F C 0.465 176.348 175.800 0.139 0.000 1.090 191 F CA -0.039 58.091 58.000 0.218 0.000 1.188 191 F CB 0.484 39.683 39.000 0.332 0.000 1.105 191 F HN 0.282 nan 8.300 nan 0.000 0.536 192 I N 4.098 124.779 120.570 0.184 0.000 2.382 192 I HA 0.182 4.356 4.170 0.008 0.000 0.285 192 I C -0.718 175.101 176.117 -0.495 0.000 1.007 192 I CA -0.535 60.719 61.300 -0.077 0.000 1.142 192 I CB 1.393 39.358 38.000 -0.057 0.000 1.289 192 I HN 0.541 nan 8.210 nan 0.000 0.453 193 C N 7.099 126.068 119.300 -0.551 0.000 2.349 193 C HA 0.240 4.704 4.460 0.008 0.000 0.348 193 C C 0.603 175.344 174.990 -0.415 0.000 1.223 193 C CA -0.413 58.127 59.018 -0.798 0.000 1.746 193 C CB -0.745 26.674 27.740 -0.535 0.000 2.360 193 C HN 0.680 nan 8.230 nan 0.000 0.533 194 E N 4.339 124.308 120.200 -0.384 0.000 1.996 194 E HA 0.065 4.419 4.350 0.008 0.000 0.280 194 E C -0.282 176.168 176.600 -0.249 0.000 1.092 194 E CA 0.057 56.320 56.400 -0.229 0.000 0.862 194 E CB 0.352 29.959 29.700 -0.154 0.000 1.066 194 E HN 0.596 nan 8.360 nan 0.000 0.396 195 N N 3.468 122.027 118.700 -0.236 0.000 2.589 195 N HA 0.021 4.765 4.740 0.008 0.000 0.232 195 N C -0.392 175.022 175.510 -0.160 0.000 1.015 195 N CA -0.541 52.342 53.050 -0.279 0.000 0.931 195 N CB 0.281 38.599 38.487 -0.281 0.000 1.150 195 N HN 0.280 nan 8.380 nan 0.000 0.512 196 N N 2.878 121.489 118.700 -0.149 0.000 2.273 196 N HA 0.146 4.891 4.740 0.008 0.000 0.231 196 N C -0.125 175.297 175.510 -0.146 0.000 1.134 196 N CA -0.283 52.695 53.050 -0.120 0.000 0.856 196 N CB 0.046 38.457 38.487 -0.128 0.000 1.068 196 N HN 0.599 nan 8.380 nan 0.000 0.510 197 R N -2.581 117.788 120.500 -0.218 0.000 3.653 197 R HA -0.204 4.141 4.340 0.008 0.000 0.485 197 R C -1.094 174.747 176.300 -0.764 0.000 0.840 197 R CA 1.259 57.094 56.100 -0.442 0.000 1.409 197 R CB -2.136 27.866 30.300 -0.497 0.000 2.089 197 R HN 0.333 nan 8.270 nan 0.000 0.482 198 Y N -0.373 119.901 120.300 -0.042 0.000 2.457 198 Y HA 0.583 5.137 4.550 0.007 0.000 0.343 198 Y C 0.689 176.542 175.900 -0.077 0.000 0.994 198 Y CA -0.682 57.387 58.100 -0.052 0.000 1.031 198 Y CB 2.270 40.714 38.460 -0.028 0.000 1.246 198 Y HN 0.104 nan 8.280 nan 0.000 0.449 199 G N 3.283 112.099 108.800 0.028 0.000 2.655 199 G HA2 0.490 4.455 3.960 0.008 0.000 0.334 199 G HA3 0.490 4.455 3.960 0.008 0.000 0.334 199 G C 0.119 174.923 174.900 -0.161 0.000 1.099 199 G CA -0.186 44.894 45.100 -0.034 0.000 1.075 199 G HN 0.881 nan 8.290 nan 0.000 0.463 200 M N 1.756 121.188 119.600 -0.280 0.000 7.319 200 M HA -0.254 4.230 4.480 0.008 0.000 0.285 200 M C 1.634 177.626 176.300 -0.513 0.000 0.480 200 M CA 2.627 57.604 55.300 -0.538 0.000 1.311 200 M CB -0.974 31.247 32.600 -0.632 0.000 0.421 200 M HN 0.655 nan 8.290 nan 0.000 0.458 201 G N -0.083 108.385 108.800 -0.554 0.000 3.126 201 G HA2 0.351 4.316 3.960 0.008 0.000 0.224 201 G HA3 0.351 4.316 3.960 0.008 0.000 0.224 201 G C -0.216 174.390 174.900 -0.489 0.000 1.142 201 G CA 0.697 45.226 45.100 -0.951 0.000 0.759 201 G HN 0.541 nan 8.290 nan 0.000 0.550 202 T N 1.761 116.190 114.554 -0.208 0.000 2.756 202 T HA 0.462 4.816 4.350 0.008 0.000 0.290 202 T C 0.542 175.286 174.700 0.072 0.000 0.985 202 T CA -0.402 61.682 62.100 -0.026 0.000 0.955 202 T CB 1.413 70.261 68.868 -0.033 0.000 0.930 202 T HN 0.282 nan 8.240 nan 0.000 0.451 203 S N 2.334 118.125 115.700 0.151 0.000 2.584 203 S HA 0.117 4.591 4.470 0.008 0.000 0.270 203 S C 2.029 176.620 174.600 -0.015 0.000 1.346 203 S CA -0.417 57.805 58.200 0.037 0.000 1.018 203 S CB 0.553 63.806 63.200 0.088 0.000 0.899 203 S HN 0.640 nan 8.310 nan 0.000 0.542 204 V N -0.364 119.506 119.914 -0.073 0.000 2.324 204 V HA -0.222 3.903 4.120 0.008 0.000 0.250 204 V C 2.165 178.297 176.094 0.064 0.000 1.060 204 V CA 2.144 64.483 62.300 0.065 0.000 1.042 204 V CB -1.567 30.344 31.823 0.147 0.000 0.650 204 V HN 0.932 nan 8.190 nan 0.000 0.450 205 E N 0.181 120.398 120.200 0.028 0.000 2.160 205 E HA -0.176 4.178 4.350 0.008 0.000 0.195 205 E C 2.404 179.020 176.600 0.025 0.000 0.991 205 E CA 1.437 57.851 56.400 0.023 0.000 0.810 205 E CB -0.184 29.531 29.700 0.025 0.000 0.742 205 E HN 0.620 nan 8.360 nan 0.000 0.466 206 R N -0.565 119.957 120.500 0.036 0.000 2.246 206 R HA 0.134 4.478 4.340 0.008 0.000 0.199 206 R C 1.769 178.085 176.300 0.027 0.000 0.984 206 R CA 0.672 56.792 56.100 0.033 0.000 1.015 206 R CB 0.363 30.689 30.300 0.044 0.000 0.930 206 R HN 0.050 nan 8.270 nan 0.000 0.475 207 A N 0.642 123.484 122.820 0.037 0.000 2.035 207 A HA 0.405 4.729 4.320 0.008 0.000 0.208 207 A C 0.745 178.355 177.584 0.043 0.000 1.206 207 A CA 0.370 52.432 52.037 0.042 0.000 0.773 207 A CB 0.554 19.591 19.000 0.062 0.000 0.878 207 A HN 0.182 nan 8.150 nan 0.000 0.469 208 A N -0.782 122.061 122.820 0.038 0.000 2.335 208 A HA 0.666 4.991 4.320 0.008 0.000 0.304 208 A C 0.970 178.525 177.584 -0.049 0.000 1.118 208 A CA 0.150 52.187 52.037 0.000 0.000 0.757 208 A CB 0.937 19.928 19.000 -0.014 0.000 1.188 208 A HN 0.987 nan 8.150 nan 0.000 0.460 209 A N 1.787 124.571 122.820 -0.061 0.000 1.940 209 A HA 0.110 4.434 4.320 0.008 0.000 0.219 209 A C 1.426 178.952 177.584 -0.097 0.000 1.176 209 A CA 2.106 54.101 52.037 -0.069 0.000 0.631 209 A CB -0.240 18.717 19.000 -0.071 0.000 0.814 209 A HN 1.563 nan 8.150 nan 0.000 0.446 210 S N -1.026 114.586 115.700 -0.147 0.000 2.552 210 S HA 0.397 4.872 4.470 0.008 0.000 0.314 210 S C 0.530 174.931 174.600 -0.333 0.000 1.099 210 S CA 0.147 58.230 58.200 -0.196 0.000 1.070 210 S CB 1.238 64.315 63.200 -0.205 0.000 0.998 210 S HN 0.530 nan 8.310 nan 0.000 0.474 211 T N 0.471 114.854 114.554 -0.284 0.000 3.235 211 T HA 0.241 4.595 4.350 0.008 0.000 0.251 211 T C -0.311 174.165 174.700 -0.374 0.000 1.060 211 T CA -0.294 61.566 62.100 -0.400 0.000 0.949 211 T CB -0.375 68.452 68.868 -0.068 0.000 1.020 211 T HN 0.483 nan 8.240 nan 0.000 0.564 212 D N 1.727 121.920 120.400 -0.346 0.000 2.522 212 D HA 0.211 4.856 4.640 0.008 0.000 0.218 212 D C 0.157 176.282 176.300 -0.291 0.000 1.149 212 D CA -0.348 53.529 54.000 -0.205 0.000 0.981 212 D CB 0.254 40.867 40.800 -0.312 0.000 1.041 212 D HN 0.379 nan 8.370 nan 0.000 0.518 213 Y N 0.344 120.667 120.300 0.040 0.000 2.352 213 Y HA -0.245 4.310 4.550 0.007 0.000 0.292 213 Y C 2.166 178.062 175.900 -0.006 0.000 1.136 213 Y CA 0.702 58.819 58.100 0.028 0.000 1.227 213 Y CB -0.533 37.965 38.460 0.063 0.000 0.991 213 Y HN 0.453 nan 8.280 nan 0.000 0.545 214 Y N -0.337 119.981 120.300 0.030 0.000 2.483 214 Y HA -0.015 4.540 4.550 0.007 0.000 0.291 214 Y C 1.313 177.104 175.900 -0.182 0.000 1.143 214 Y CA 0.391 58.465 58.100 -0.043 0.000 1.289 214 Y CB -0.741 37.706 38.460 -0.022 0.000 0.983 214 Y HN -0.062 nan 8.280 nan 0.000 0.556 215 K N -0.017 119.930 120.400 -0.755 0.000 2.353 215 K HA 0.171 4.495 4.320 0.008 0.000 0.195 215 K C 1.525 177.713 176.600 -0.686 0.000 1.031 215 K CA -0.174 55.484 56.287 -1.048 0.000 1.079 215 K CB 0.261 32.040 32.500 -1.200 0.000 0.857 215 K HN 0.146 nan 8.250 nan 0.000 0.535 216 R N 0.516 120.769 120.500 -0.411 0.000 2.237 216 R HA -0.029 4.316 4.340 0.008 0.000 0.219 216 R C 1.996 178.096 176.300 -0.333 0.000 1.080 216 R CA 0.887 56.867 56.100 -0.200 0.000 0.995 216 R CB -0.591 29.732 30.300 0.038 0.000 0.875 216 R HN 0.268 nan 8.270 nan 0.000 0.462 217 G N 0.861 109.214 108.800 -0.746 0.000 2.509 217 G HA2 -0.281 3.683 3.960 0.008 0.000 0.218 217 G HA3 -0.281 3.683 3.960 0.008 0.000 0.218 217 G C 0.517 174.821 174.900 -0.993 0.000 1.124 217 G CA 0.967 45.283 45.100 -1.308 0.000 0.776 217 G HN 0.359 nan 8.290 nan 0.000 0.547 218 D N 0.138 120.201 120.400 -0.562 0.000 4.516 218 D HA -0.317 4.327 4.640 0.008 0.000 0.194 218 D C 1.500 177.704 176.300 -0.160 0.000 0.740 218 D CA 2.458 56.275 54.000 -0.303 0.000 1.703 218 D CB -1.772 38.891 40.800 -0.228 0.000 1.032 218 D HN 0.579 nan 8.370 nan 0.000 0.438 219 F N 0.596 120.554 119.950 0.014 0.000 2.558 219 F HA 0.398 4.930 4.527 0.007 0.000 0.298 219 F C 1.315 177.115 175.800 -0.000 0.000 1.119 219 F CA -0.164 57.843 58.000 0.010 0.000 1.451 219 F CB -0.443 38.557 39.000 0.000 0.000 1.091 219 F HN 0.058 nan 8.300 nan 0.000 0.563 220 I N 3.141 123.503 120.570 -0.346 0.000 2.395 220 I HA 0.227 4.402 4.170 0.008 0.000 0.289 220 I C -2.110 173.974 176.117 -0.055 0.000 1.023 220 I CA -2.059 59.149 61.300 -0.152 0.000 1.350 220 I CB 0.831 38.625 38.000 -0.343 0.000 1.409 220 I HN -0.197 nan 8.210 nan 0.000 0.507 221 P HA 0.275 nan 4.420 nan 0.000 0.274 221 P C -0.338 176.987 177.300 0.042 0.000 1.246 221 P CA -0.246 62.862 63.100 0.014 0.000 0.795 221 P CB 0.835 32.507 31.700 -0.048 0.000 1.006 222 G N 0.279 109.167 108.800 0.146 0.000 2.704 222 G HA2 0.685 4.650 3.960 0.008 0.000 0.293 222 G HA3 0.685 4.650 3.960 0.008 0.000 0.293 222 G C -1.766 173.277 174.900 0.239 0.000 1.421 222 G CA -0.828 44.378 45.100 0.177 0.000 0.870 222 G HN 0.590 nan 8.290 nan 0.000 0.492 223 L N -1.501 119.809 121.223 0.146 0.000 2.422 223 L HA 0.897 5.241 4.340 0.008 0.000 0.264 223 L C -0.582 176.199 176.870 -0.149 0.000 0.984 223 L CA -1.257 53.571 54.840 -0.020 0.000 0.819 223 L CB 2.527 44.532 42.059 -0.090 0.000 1.330 223 L HN 0.566 nan 8.230 nan 0.000 0.410 224 R N 1.974 122.198 120.500 -0.461 0.000 2.346 224 R HA 0.833 5.177 4.340 0.008 0.000 0.311 224 R C -1.587 174.554 176.300 -0.264 0.000 0.983 224 R CA -0.478 55.365 56.100 -0.428 0.000 0.880 224 R CB 1.935 31.772 30.300 -0.771 0.000 1.100 224 R HN 0.677 nan 8.270 nan 0.000 0.453 225 V N 3.097 122.916 119.914 -0.159 0.000 2.789 225 V HA 0.147 4.272 4.120 0.008 0.000 0.311 225 V C -0.708 175.334 176.094 -0.087 0.000 1.073 225 V CA -0.978 61.253 62.300 -0.116 0.000 0.921 225 V CB 1.905 33.678 31.823 -0.085 0.000 1.009 225 V HN 0.772 nan 8.190 nan 0.000 0.426 226 D N 3.163 123.518 120.400 -0.075 0.000 2.346 226 D HA 0.135 4.779 4.640 0.008 0.000 0.267 226 D C 1.109 177.379 176.300 -0.050 0.000 1.320 226 D CA 0.444 54.412 54.000 -0.054 0.000 0.951 226 D CB 1.206 41.978 40.800 -0.047 0.000 1.079 226 D HN 0.759 nan 8.370 nan 0.000 0.509 227 G N 3.453 112.226 108.800 -0.045 0.000 3.262 227 G HA2 -0.036 3.929 3.960 0.008 0.000 0.228 227 G HA3 -0.036 3.929 3.960 0.008 0.000 0.228 227 G C 1.063 175.935 174.900 -0.047 0.000 1.197 227 G CA -0.131 44.940 45.100 -0.048 0.000 0.819 227 G HN 0.425 nan 8.290 nan 0.000 0.531 228 M N 0.126 119.703 119.600 -0.038 0.000 2.382 228 M HA 0.209 4.693 4.480 0.008 0.000 0.247 228 M C -0.220 176.054 176.300 -0.043 0.000 1.104 228 M CA 0.118 55.397 55.300 -0.034 0.000 1.030 228 M CB 0.396 32.988 32.600 -0.013 0.000 1.424 228 M HN 0.055 nan 8.290 nan 0.000 0.486 229 D N 1.561 121.931 120.400 -0.051 0.000 2.414 229 D HA 0.160 4.805 4.640 0.008 0.000 0.232 229 D C 0.823 177.076 176.300 -0.077 0.000 1.070 229 D CA -0.162 53.803 54.000 -0.057 0.000 0.839 229 D CB 1.462 42.234 40.800 -0.047 0.000 1.079 229 D HN 0.006 nan 8.370 nan 0.000 0.521 230 I N 4.334 124.847 120.570 -0.094 0.000 2.286 230 I HA -0.214 3.960 4.170 0.008 0.000 0.248 230 I C 1.659 177.686 176.117 -0.151 0.000 1.115 230 I CA 0.917 62.133 61.300 -0.140 0.000 1.392 230 I CB 0.161 38.063 38.000 -0.163 0.000 1.065 230 I HN 0.523 nan 8.210 nan 0.000 0.418 231 L N -0.089 121.074 121.223 -0.101 0.000 2.083 231 L HA -0.262 4.082 4.340 0.008 0.000 0.209 231 L C 2.962 179.810 176.870 -0.036 0.000 1.083 231 L CA 1.165 55.974 54.840 -0.053 0.000 0.752 231 L CB -1.090 40.959 42.059 -0.017 0.000 0.899 231 L HN 0.382 nan 8.230 nan 0.000 0.433 232 C N -0.362 118.911 119.300 -0.044 0.000 2.446 232 C HA -0.067 4.397 4.460 0.008 0.000 0.277 232 C C 2.813 177.775 174.990 -0.046 0.000 1.275 232 C CA 0.468 59.463 59.018 -0.040 0.000 1.727 232 C CB -0.371 27.342 27.740 -0.045 0.000 2.010 232 C HN 0.339 nan 8.230 nan 0.000 0.486 233 V N 1.218 121.096 119.914 -0.060 0.000 2.343 233 V HA -0.190 3.935 4.120 0.008 0.000 0.247 233 V C 2.747 178.813 176.094 -0.046 0.000 1.051 233 V CA 2.343 64.610 62.300 -0.055 0.000 1.036 233 V CB -0.901 30.879 31.823 -0.073 0.000 0.654 233 V HN 0.568 nan 8.190 nan 0.000 0.451 234 R N 0.003 120.459 120.500 -0.074 0.000 2.073 234 R HA -0.228 4.116 4.340 0.008 0.000 0.234 234 R C 2.333 178.637 176.300 0.008 0.000 1.134 234 R CA 2.044 58.109 56.100 -0.059 0.000 0.952 234 R CB -0.199 30.040 30.300 -0.102 0.000 0.850 234 R HN 0.474 nan 8.270 nan 0.000 0.433 235 E N 0.207 120.415 120.200 0.014 0.000 2.077 235 E HA -0.096 4.259 4.350 0.008 0.000 0.193 235 E C 1.672 178.312 176.600 0.067 0.000 0.989 235 E CA 1.612 58.040 56.400 0.046 0.000 0.800 235 E CB -0.166 29.552 29.700 0.030 0.000 0.746 235 E HN 0.462 nan 8.360 nan 0.000 0.452 236 A N -0.585 122.252 122.820 0.029 0.000 1.930 236 A HA -0.142 4.183 4.320 0.008 0.000 0.217 236 A C 2.385 180.051 177.584 0.137 0.000 1.175 236 A CA 1.950 54.013 52.037 0.043 0.000 0.627 236 A CB -0.872 18.116 19.000 -0.021 0.000 0.815 236 A HN 0.323 nan 8.150 nan 0.000 0.443 237 T N -0.313 114.294 114.554 0.089 0.000 2.737 237 T HA -0.130 4.225 4.350 0.008 0.000 0.265 237 T C 2.069 176.841 174.700 0.120 0.000 1.038 237 T CA 1.532 63.687 62.100 0.093 0.000 1.144 237 T CB -0.234 68.665 68.868 0.052 0.000 0.866 237 T HN 0.508 nan 8.240 nan 0.000 0.434 238 R N 0.027 120.597 120.500 0.117 0.000 2.103 238 R HA -0.091 4.254 4.340 0.008 0.000 0.242 238 R C 2.200 178.600 176.300 0.167 0.000 1.142 238 R CA 1.683 57.857 56.100 0.123 0.000 0.960 238 R CB -0.573 29.795 30.300 0.112 0.000 0.858 238 R HN 0.399 nan 8.270 nan 0.000 0.439 239 F N 1.117 121.097 119.950 0.049 0.000 2.075 239 F HA -0.187 4.345 4.527 0.007 0.000 0.297 239 F C 2.284 178.139 175.800 0.091 0.000 1.113 239 F CA 1.583 59.621 58.000 0.065 0.000 1.218 239 F CB -0.417 38.609 39.000 0.044 0.000 0.984 239 F HN -0.003 nan 8.300 nan 0.000 0.472 240 A N 0.524 123.503 122.820 0.265 0.000 1.902 240 A HA -0.089 4.236 4.320 0.008 0.000 0.217 240 A C 2.389 180.022 177.584 0.082 0.000 1.181 240 A CA 1.881 53.992 52.037 0.123 0.000 0.623 240 A CB -1.615 17.478 19.000 0.154 0.000 0.818 240 A HN 0.562 nan 8.150 nan 0.000 0.443 241 A N -0.139 122.729 122.820 0.080 0.000 1.902 241 A HA 0.165 4.489 4.320 0.008 0.000 0.217 241 A C 2.526 180.133 177.584 0.040 0.000 1.181 241 A CA 2.108 54.185 52.037 0.065 0.000 0.623 241 A CB -1.074 17.964 19.000 0.063 0.000 0.818 241 A HN 1.077 nan 8.150 nan 0.000 0.443 242 A N -1.316 121.510 122.820 0.009 0.000 1.883 242 A HA -0.164 4.161 4.320 0.008 0.000 0.217 242 A C 2.125 179.671 177.584 -0.063 0.000 1.186 242 A CA 1.787 53.805 52.037 -0.032 0.000 0.624 242 A CB -0.964 18.006 19.000 -0.050 0.000 0.822 242 A HN 0.738 nan 8.150 nan 0.000 0.444 243 Y N 0.268 120.418 120.300 -0.249 0.000 2.053 243 Y HA -0.367 4.188 4.550 0.007 0.000 0.277 243 Y C 2.704 178.545 175.900 -0.097 0.000 1.159 243 Y CA 1.961 59.924 58.100 -0.229 0.000 1.125 243 Y CB -0.851 37.420 38.460 -0.315 0.000 0.969 243 Y HN 0.394 nan 8.280 nan 0.000 0.492 244 C N 0.530 119.921 119.300 0.153 0.000 2.429 244 C HA -0.160 4.304 4.460 0.008 0.000 0.277 244 C C 2.675 177.667 174.990 0.004 0.000 1.262 244 C CA 1.377 60.452 59.018 0.095 0.000 1.733 244 C CB -1.246 26.568 27.740 0.123 0.000 2.010 244 C HN 0.528 nan 8.230 nan 0.000 0.483 245 R N 1.337 121.836 120.500 -0.003 0.000 2.148 245 R HA -0.088 4.256 4.340 0.008 0.000 0.223 245 R C 2.216 178.489 176.300 -0.045 0.000 1.088 245 R CA 1.586 57.679 56.100 -0.012 0.000 0.985 245 R CB -0.387 29.913 30.300 0.001 0.000 0.880 245 R HN 0.705 nan 8.270 nan 0.000 0.451 246 S N -0.735 114.909 115.700 -0.094 0.000 2.555 246 S HA 0.043 4.518 4.470 0.008 0.000 0.230 246 S C 1.407 175.929 174.600 -0.129 0.000 0.978 246 S CA 0.624 58.752 58.200 -0.119 0.000 0.934 246 S CB 0.404 63.501 63.200 -0.172 0.000 0.766 246 S HN 0.501 nan 8.310 nan 0.000 0.533 247 G N 1.297 110.023 108.800 -0.122 0.000 2.159 247 G HA2 -0.238 3.727 3.960 0.008 0.000 0.227 247 G HA3 -0.238 3.727 3.960 0.008 0.000 0.227 247 G C 0.605 175.430 174.900 -0.126 0.000 0.986 247 G CA 0.245 45.290 45.100 -0.091 0.000 0.651 247 G HN 0.538 nan 8.290 nan 0.000 0.523 248 K N 0.579 120.813 120.400 -0.276 0.000 2.487 248 K HA 0.412 4.737 4.320 0.008 0.000 0.192 248 K C 1.647 178.191 176.600 -0.094 0.000 1.027 248 K CA 0.645 56.723 56.287 -0.348 0.000 1.054 248 K CB 0.172 32.098 32.500 -0.958 0.000 0.824 248 K HN 1.440 nan 8.250 nan 0.000 0.510 249 G N 2.017 110.829 108.800 0.021 0.000 2.545 249 G HA2 -0.198 3.767 3.960 0.008 0.000 0.216 249 G HA3 -0.198 3.767 3.960 0.008 0.000 0.216 249 G C -2.900 172.183 174.900 0.305 0.000 1.314 249 G CA -0.872 44.329 45.100 0.167 0.000 0.906 249 G HN -0.025 nan 8.290 nan 0.000 0.563 250 P HA 0.634 nan 4.420 nan 0.000 0.276 250 P C -0.401 177.065 177.300 0.278 0.000 1.252 250 P CA -0.152 63.137 63.100 0.315 0.000 0.802 250 P CB 1.653 33.614 31.700 0.435 0.000 1.035 251 I N 0.208 120.899 120.570 0.203 0.000 2.841 251 I HA 0.347 4.521 4.170 0.008 0.000 0.298 251 I C -1.575 174.634 176.117 0.152 0.000 1.304 251 I CA -1.313 60.002 61.300 0.024 0.000 1.019 251 I CB 2.193 40.033 38.000 -0.267 0.000 1.282 251 I HN 0.186 nan 8.210 nan 0.000 0.432 252 L N 7.128 128.407 121.223 0.094 0.000 2.317 252 L HA 0.606 4.950 4.340 0.008 0.000 0.281 252 L C -0.830 176.106 176.870 0.111 0.000 1.024 252 L CA -0.575 54.349 54.840 0.140 0.000 0.810 252 L CB 1.617 43.692 42.059 0.027 0.000 1.240 252 L HN 0.668 nan 8.230 nan 0.000 0.427 253 M N 4.969 124.633 119.600 0.106 0.000 2.142 253 M HA 0.311 4.796 4.480 0.008 0.000 0.299 253 M C -0.945 175.370 176.300 0.025 0.000 0.960 253 M CA -0.458 54.878 55.300 0.060 0.000 0.920 253 M CB 1.534 34.165 32.600 0.051 0.000 1.541 253 M HN 0.527 nan 8.290 nan 0.000 0.429 254 E N 5.898 126.118 120.200 0.034 0.000 2.167 254 E HA 0.371 4.726 4.350 0.008 0.000 0.284 254 E C -1.668 174.904 176.600 -0.047 0.000 1.016 254 E CA -0.466 55.937 56.400 0.004 0.000 0.817 254 E CB 0.853 30.625 29.700 0.120 0.000 1.080 254 E HN 0.751 nan 8.360 nan 0.000 0.397 255 L N 4.936 126.114 121.223 -0.076 0.000 2.265 255 L HA 0.271 4.616 4.340 0.008 0.000 0.289 255 L C 0.145 176.975 176.870 -0.068 0.000 1.033 255 L CA -0.583 54.217 54.840 -0.067 0.000 0.814 255 L CB 1.273 43.298 42.059 -0.057 0.000 1.203 255 L HN 0.467 nan 8.230 nan 0.000 0.423 256 Q N 2.903 122.673 119.800 -0.050 0.000 2.323 256 Q HA 0.294 4.639 4.340 0.008 0.000 0.257 256 Q C -0.064 175.929 176.000 -0.013 0.000 1.022 256 Q CA 0.055 55.841 55.803 -0.028 0.000 0.919 256 Q CB 1.633 30.362 28.738 -0.015 0.000 1.220 256 Q HN 0.648 nan 8.270 nan 0.000 0.427 257 T N 1.485 116.036 114.554 -0.005 0.000 2.591 257 T HA 0.607 4.962 4.350 0.008 0.000 0.274 257 T C -2.137 172.619 174.700 0.094 0.000 0.945 257 T CA -0.428 61.680 62.100 0.014 0.000 1.087 257 T CB 1.068 69.912 68.868 -0.040 0.000 1.416 257 T HN 0.512 nan 8.240 nan 0.000 0.514 258 Y N 0.854 121.101 120.300 -0.088 0.000 2.409 258 Y HA 0.472 5.027 4.550 0.008 0.000 0.321 258 Y C -1.112 174.695 175.900 -0.156 0.000 1.209 258 Y CA -0.890 57.175 58.100 -0.059 0.000 1.086 258 Y CB 1.137 39.578 38.460 -0.031 0.000 1.320 258 Y HN 0.766 nan 8.280 nan 0.000 0.440 259 R N 3.890 124.141 120.500 -0.415 0.000 2.338 259 R HA 0.393 4.737 4.340 0.008 0.000 0.317 259 R C -0.744 175.544 176.300 -0.019 0.000 0.968 259 R CA -0.586 55.394 56.100 -0.201 0.000 0.849 259 R CB 0.903 31.149 30.300 -0.089 0.000 1.128 259 R HN 0.614 nan 8.270 nan 0.000 0.448 260 Y N 1.124 121.512 120.300 0.147 0.000 2.200 260 Y HA -0.034 4.520 4.550 0.008 0.000 0.290 260 Y C 0.697 176.595 175.900 -0.003 0.000 1.137 260 Y CA 0.580 58.749 58.100 0.114 0.000 1.163 260 Y CB -0.712 37.770 38.460 0.037 0.000 0.988 260 Y HN 0.659 nan 8.280 nan 0.000 0.518 261 H N -0.983 118.193 119.070 0.176 0.000 2.603 261 H HA 0.384 4.944 4.556 0.008 0.000 0.370 261 H C 1.038 176.404 175.328 0.062 0.000 1.225 261 H CA 0.193 56.294 56.048 0.088 0.000 1.410 261 H CB 0.329 30.120 29.762 0.048 0.000 1.495 261 H HN 0.245 nan 8.280 nan 0.000 0.602 262 G N -0.725 108.191 108.800 0.193 0.000 2.647 262 G HA2 -0.169 3.795 3.960 0.008 0.000 0.271 262 G HA3 -0.169 3.795 3.960 0.008 0.000 0.271 262 G C 0.756 175.781 174.900 0.208 0.000 1.300 262 G CA 0.184 45.397 45.100 0.188 0.000 0.997 262 G HN 0.917 nan 8.290 nan 0.000 0.533 263 H N -0.832 118.333 119.070 0.157 0.000 2.352 263 H HA -0.006 4.554 4.556 0.007 0.000 0.299 263 H C 1.501 176.932 175.328 0.173 0.000 1.097 263 H CA 1.996 58.130 56.048 0.144 0.000 1.311 263 H CB 0.068 29.888 29.762 0.096 0.000 1.377 263 H HN 0.596 nan 8.280 nan 0.000 0.504 264 S N -2.709 112.984 115.700 -0.012 0.000 2.790 264 S HA 0.193 4.668 4.470 0.008 0.000 0.292 264 S C 0.742 175.235 174.600 -0.179 0.000 1.197 264 S CA -0.464 57.608 58.200 -0.214 0.000 0.851 264 S CB 0.656 63.640 63.200 -0.360 0.000 1.217 264 S HN 0.061 nan 8.310 nan 0.000 0.526 265 M N 1.957 121.329 119.600 -0.380 0.000 2.435 265 M HA -0.019 4.465 4.480 0.008 0.000 0.262 265 M C 1.964 178.139 176.300 -0.208 0.000 1.065 265 M CA 1.698 56.731 55.300 -0.444 0.000 1.076 265 M CB -1.722 30.162 32.600 -1.192 0.000 1.403 265 M HN 0.890 nan 8.290 nan 0.000 0.454 266 S N -1.591 114.039 115.700 -0.118 0.000 2.575 266 S HA 0.023 4.497 4.470 0.008 0.000 0.215 266 S C 0.384 175.011 174.600 0.044 0.000 0.966 266 S CA -0.272 57.923 58.200 -0.007 0.000 0.911 266 S CB -0.122 63.084 63.200 0.010 0.000 0.780 266 S HN 0.352 nan 8.310 nan 0.000 0.514 267 D N 2.122 122.561 120.400 0.064 0.000 2.454 267 D HA 0.447 5.092 4.640 0.008 0.000 0.225 267 D C -1.883 174.474 176.300 0.095 0.000 1.081 267 D CA -2.435 51.636 54.000 0.119 0.000 0.864 267 D CB 1.624 42.546 40.800 0.204 0.000 1.040 267 D HN -0.083 nan 8.370 nan 0.000 0.517 268 P HA 0.005 nan 4.420 nan 0.000 0.218 268 P C 0.818 178.114 177.300 -0.006 0.000 1.146 268 P CA 1.458 64.574 63.100 0.027 0.000 0.820 268 P CB 0.137 31.842 31.700 0.010 0.000 0.778 269 G N -1.552 107.245 108.800 -0.006 0.000 2.147 269 G HA2 -0.213 3.751 3.960 0.008 0.000 0.244 269 G HA3 -0.213 3.751 3.960 0.008 0.000 0.244 269 G C 0.548 175.150 174.900 -0.497 0.000 1.005 269 G CA 0.277 45.268 45.100 -0.182 0.000 0.713 269 G HN 0.491 nan 8.290 nan 0.000 0.515 270 V N -2.628 117.064 119.914 -0.370 0.000 3.398 270 V HA 0.414 4.538 4.120 0.008 0.000 0.298 270 V C 2.124 178.055 176.094 -0.270 0.000 1.496 270 V CA 1.405 63.502 62.300 -0.340 0.000 1.044 270 V CB 0.106 31.825 31.823 -0.173 0.000 0.880 270 V HN 0.933 nan 8.190 nan 0.000 0.443 271 S N 1.313 116.893 115.700 -0.201 0.000 2.428 271 S HA -0.105 4.369 4.470 0.008 0.000 0.230 271 S C 1.636 176.235 174.600 -0.003 0.000 1.014 271 S CA 1.452 59.630 58.200 -0.037 0.000 0.957 271 S CB -0.719 62.528 63.200 0.079 0.000 0.784 271 S HN 0.968 nan 8.310 nan 0.000 0.499 272 Y N 1.514 121.785 120.300 -0.048 0.000 2.500 272 Y HA 0.565 5.119 4.550 0.008 0.000 0.246 272 Y C 0.261 176.130 175.900 -0.053 0.000 1.146 272 Y CA -1.286 56.792 58.100 -0.036 0.000 1.230 272 Y CB 0.026 38.459 38.460 -0.045 0.000 1.214 272 Y HN 0.368 nan 8.280 nan 0.000 0.526 273 R N -0.771 119.527 120.500 -0.337 0.000 2.712 273 R HA 0.552 4.897 4.340 0.008 0.000 0.272 273 R C -1.166 175.042 176.300 -0.153 0.000 1.032 273 R CA -0.406 55.600 56.100 -0.156 0.000 0.874 273 R CB 0.782 30.913 30.300 -0.282 0.000 1.256 273 R HN 0.097 nan 8.270 nan 0.000 0.468 274 T N -1.432 113.101 114.554 -0.035 0.000 2.934 274 T HA 0.361 4.716 4.350 0.008 0.000 0.283 274 T C 0.846 175.525 174.700 -0.036 0.000 1.005 274 T CA -0.995 61.083 62.100 -0.037 0.000 1.041 274 T CB 1.811 70.678 68.868 -0.001 0.000 1.042 274 T HN 0.675 nan 8.240 nan 0.000 0.505 275 R N 0.152 120.625 120.500 -0.046 0.000 2.120 275 R HA -0.075 4.270 4.340 0.008 0.000 0.234 275 R C 2.432 178.714 176.300 -0.031 0.000 1.123 275 R CA 1.518 57.593 56.100 -0.041 0.000 0.975 275 R CB -0.253 30.018 30.300 -0.049 0.000 0.866 275 R HN 0.907 nan 8.270 nan 0.000 0.446 276 E N 1.185 121.370 120.200 -0.025 0.000 2.085 276 E HA -0.271 4.083 4.350 0.008 0.000 0.194 276 E C 1.855 178.440 176.600 -0.025 0.000 0.994 276 E CA 1.414 57.800 56.400 -0.024 0.000 0.801 276 E CB 0.078 29.770 29.700 -0.015 0.000 0.743 276 E HN 0.356 nan 8.360 nan 0.000 0.453 277 E N 0.360 120.560 120.200 0.000 0.000 2.051 277 E HA -0.204 4.150 4.350 0.008 0.000 0.192 277 E C 2.199 178.758 176.600 -0.068 0.000 0.991 277 E CA 1.554 57.956 56.400 0.003 0.000 0.799 277 E CB -0.141 29.624 29.700 0.108 0.000 0.748 277 E HN 0.390 nan 8.360 nan 0.000 0.449 278 I N 0.853 121.428 120.570 0.009 0.000 2.179 278 I HA -0.319 3.856 4.170 0.008 0.000 0.242 278 I C 2.669 178.734 176.117 -0.087 0.000 1.088 278 I CA 1.379 62.695 61.300 0.026 0.000 1.357 278 I CB -0.524 37.549 38.000 0.121 0.000 1.051 278 I HN 0.199 nan 8.210 nan 0.000 0.409 279 Q N 0.502 120.250 119.800 -0.087 0.000 2.096 279 Q HA -0.277 4.068 4.340 0.008 0.000 0.204 279 Q C 2.182 178.120 176.000 -0.103 0.000 0.982 279 Q CA 1.843 57.580 55.803 -0.110 0.000 0.850 279 Q CB -0.256 28.432 28.738 -0.084 0.000 0.901 279 Q HN 0.549 nan 8.270 nan 0.000 0.422 280 E N 0.398 120.542 120.200 -0.093 0.000 2.072 280 E HA -0.157 4.198 4.350 0.008 0.000 0.191 280 E C 2.022 178.562 176.600 -0.101 0.000 0.985 280 E CA 1.007 57.357 56.400 -0.083 0.000 0.801 280 E CB 0.192 29.852 29.700 -0.067 0.000 0.750 280 E HN 0.135 nan 8.360 nan 0.000 0.452 281 V N 1.421 121.233 119.914 -0.170 0.000 2.287 281 V HA -0.291 3.834 4.120 0.008 0.000 0.248 281 V C 2.651 178.737 176.094 -0.015 0.000 1.053 281 V CA 2.271 64.467 62.300 -0.173 0.000 1.027 281 V CB -0.685 30.836 31.823 -0.503 0.000 0.646 281 V HN 0.302 nan 8.190 nan 0.000 0.447 282 R N -0.082 120.414 120.500 -0.007 0.000 2.083 282 R HA -0.197 4.148 4.340 0.008 0.000 0.237 282 R C 2.696 178.973 176.300 -0.039 0.000 1.137 282 R CA 1.953 58.029 56.100 -0.039 0.000 0.951 282 R CB -0.506 29.590 30.300 -0.339 0.000 0.851 282 R HN 0.514 nan 8.270 nan 0.000 0.434 283 S N 0.016 115.678 115.700 -0.064 0.000 2.368 283 S HA -0.131 4.343 4.470 0.008 0.000 0.225 283 S C 1.725 176.312 174.600 -0.022 0.000 1.030 283 S CA 1.451 59.624 58.200 -0.044 0.000 0.999 283 S CB 0.030 63.200 63.200 -0.050 0.000 0.844 283 S HN 0.344 nan 8.310 nan 0.000 0.459 284 K N 0.189 120.576 120.400 -0.022 0.000 2.211 284 K HA 0.135 4.460 4.320 0.008 0.000 0.201 284 K C 0.952 177.551 176.600 -0.001 0.000 1.052 284 K CA 1.019 57.298 56.287 -0.014 0.000 0.973 284 K CB 0.272 32.758 32.500 -0.023 0.000 0.766 284 K HN 0.488 nan 8.250 nan 0.000 0.466 285 S N -0.110 115.596 115.700 0.011 0.000 3.093 285 S HA 0.055 4.529 4.470 0.008 0.000 0.251 285 S C -0.675 173.958 174.600 0.055 0.000 0.905 285 S CA -0.772 57.440 58.200 0.021 0.000 1.124 285 S CB -0.081 63.122 63.200 0.005 0.000 1.124 285 S HN 0.146 nan 8.310 nan 0.000 0.574 286 D N 3.649 124.105 120.400 0.093 0.000 2.533 286 D HA 0.116 4.760 4.640 0.008 0.000 0.236 286 D C -0.861 175.482 176.300 0.071 0.000 1.137 286 D CA -1.003 53.088 54.000 0.152 0.000 0.867 286 D CB 1.041 41.927 40.800 0.143 0.000 1.170 286 D HN 0.080 nan 8.370 nan 0.000 0.474 287 P HA -0.091 nan 4.420 nan 0.000 0.221 287 P C 1.378 178.676 177.300 -0.002 0.000 1.150 287 P CA 0.953 64.051 63.100 -0.004 0.000 0.800 287 P CB 0.201 31.875 31.700 -0.042 0.000 0.787 288 I N -0.280 120.293 120.570 0.004 0.000 2.333 288 I HA -0.159 4.016 4.170 0.008 0.000 0.246 288 I C 2.690 178.858 176.117 0.084 0.000 1.106 288 I CA 1.212 62.508 61.300 -0.007 0.000 1.411 288 I CB -0.633 37.312 38.000 -0.091 0.000 1.082 288 I HN -0.117 nan 8.210 nan 0.000 0.420 289 M N -0.384 119.258 119.600 0.070 0.000 2.254 289 M HA -0.105 4.380 4.480 0.008 0.000 0.265 289 M C 1.928 178.259 176.300 0.053 0.000 1.066 289 M CA 1.714 57.059 55.300 0.075 0.000 1.123 289 M CB -0.451 32.180 32.600 0.051 0.000 1.388 289 M HN 0.007 nan 8.290 nan 0.000 0.425 290 L N 0.875 122.117 121.223 0.031 0.000 1.989 290 L HA -0.132 4.213 4.340 0.008 0.000 0.211 290 L C 2.531 179.390 176.870 -0.018 0.000 1.071 290 L CA 1.676 56.517 54.840 0.001 0.000 0.749 290 L CB -1.566 40.485 42.059 -0.012 0.000 0.890 290 L HN 0.507 nan 8.230 nan 0.000 0.431 291 L N -0.254 120.973 121.223 0.007 0.000 2.056 291 L HA -0.200 4.144 4.340 0.008 0.000 0.207 291 L C 2.583 179.471 176.870 0.031 0.000 1.078 291 L CA 1.836 56.679 54.840 0.005 0.000 0.749 291 L CB -0.743 41.368 42.059 0.087 0.000 0.901 291 L HN 0.325 nan 8.230 nan 0.000 0.433 292 K N -0.760 119.705 120.400 0.108 0.000 2.026 292 K HA -0.217 4.107 4.320 0.008 0.000 0.208 292 K C 1.721 178.317 176.600 -0.006 0.000 1.048 292 K CA 1.941 58.253 56.287 0.041 0.000 0.929 292 K CB -0.254 32.325 32.500 0.132 0.000 0.713 292 K HN 0.327 nan 8.250 nan 0.000 0.439 293 D N 0.455 120.864 120.400 0.014 0.000 2.117 293 D HA -0.124 4.521 4.640 0.008 0.000 0.197 293 D C 2.101 178.419 176.300 0.030 0.000 0.987 293 D CA 1.019 55.030 54.000 0.019 0.000 0.829 293 D CB -0.106 40.708 40.800 0.023 0.000 0.961 293 D HN 0.253 nan 8.370 nan 0.000 0.460 294 R N -0.209 120.281 120.500 -0.016 0.000 2.083 294 R HA -0.052 4.292 4.340 0.008 0.000 0.237 294 R C 2.458 178.817 176.300 0.098 0.000 1.137 294 R CA 1.150 57.233 56.100 -0.028 0.000 0.951 294 R CB -0.156 29.860 30.300 -0.474 0.000 0.851 294 R HN 0.238 nan 8.270 nan 0.000 0.434 295 M N -0.288 119.316 119.600 0.007 0.000 2.200 295 M HA -0.116 4.368 4.480 0.008 0.000 0.265 295 M C 2.267 178.594 176.300 0.045 0.000 1.066 295 M CA 1.195 56.515 55.300 0.035 0.000 1.127 295 M CB 0.013 32.571 32.600 -0.070 0.000 1.379 295 M HN 0.026 nan 8.290 nan 0.000 0.420 296 V N 1.028 120.953 119.914 0.018 0.000 2.358 296 V HA -0.234 3.890 4.120 0.008 0.000 0.246 296 V C 1.848 177.989 176.094 0.077 0.000 1.047 296 V CA 1.599 63.921 62.300 0.037 0.000 1.035 296 V CB -0.800 31.030 31.823 0.011 0.000 0.658 296 V HN 0.470 nan 8.190 nan 0.000 0.452 297 N N 0.602 119.357 118.700 0.092 0.000 2.409 297 N HA -0.072 4.672 4.740 0.008 0.000 0.179 297 N C 1.838 177.413 175.510 0.109 0.000 1.032 297 N CA 1.445 54.553 53.050 0.096 0.000 0.898 297 N CB -0.155 38.392 38.487 0.100 0.000 0.971 297 N HN 0.627 nan 8.380 nan 0.000 0.441 298 S N -0.122 115.673 115.700 0.158 0.000 2.605 298 S HA 0.061 4.535 4.470 0.008 0.000 0.217 298 S C 0.551 175.219 174.600 0.112 0.000 0.958 298 S CA -0.350 57.924 58.200 0.123 0.000 0.919 298 S CB -0.531 62.775 63.200 0.176 0.000 0.780 298 S HN 0.381 nan 8.310 nan 0.000 0.507 299 N N -0.170 118.609 118.700 0.133 0.000 2.725 299 N HA -0.141 4.604 4.740 0.008 0.000 0.249 299 N C 0.136 175.796 175.510 0.251 0.000 1.103 299 N CA 0.441 53.607 53.050 0.193 0.000 0.707 299 N CB -0.829 37.739 38.487 0.134 0.000 1.043 299 N HN 0.338 nan 8.380 nan 0.000 0.553 300 L N -0.106 121.205 121.223 0.147 0.000 2.270 300 L HA 0.390 4.735 4.340 0.008 0.000 0.210 300 L C 1.187 177.929 176.870 -0.213 0.000 1.104 300 L CA 1.908 56.776 54.840 0.047 0.000 0.804 300 L CB -0.377 41.719 42.059 0.063 0.000 0.937 300 L HN 0.433 nan 8.230 nan 0.000 0.450 301 A N -1.983 120.690 122.820 -0.244 0.000 2.610 301 A HA 0.619 4.943 4.320 0.008 0.000 0.291 301 A C -0.420 177.038 177.584 -0.210 0.000 1.086 301 A CA -0.099 51.586 52.037 -0.587 0.000 0.677 301 A CB 0.823 19.561 19.000 -0.437 0.000 1.278 301 A HN 0.044 nan 8.150 nan 0.000 0.414 302 S N -0.082 115.524 115.700 -0.156 0.000 2.646 302 S HA 0.498 4.973 4.470 0.008 0.000 0.276 302 S C 1.039 175.622 174.600 -0.029 0.000 1.222 302 S CA 0.008 58.266 58.200 0.097 0.000 1.014 302 S CB 1.142 64.501 63.200 0.265 0.000 0.991 302 S HN 1.255 nan 8.310 nan 0.000 0.533 303 V N 1.872 121.787 119.914 0.001 0.000 2.324 303 V HA -0.206 3.919 4.120 0.008 0.000 0.250 303 V C 2.570 178.645 176.094 -0.031 0.000 1.060 303 V CA 2.508 64.793 62.300 -0.025 0.000 1.042 303 V CB -1.281 30.542 31.823 0.001 0.000 0.650 303 V HN 0.914 nan 8.190 nan 0.000 0.450 304 E N -0.116 120.084 120.200 -0.000 0.000 2.077 304 E HA -0.194 4.161 4.350 0.008 0.000 0.193 304 E C 2.208 178.795 176.600 -0.021 0.000 0.989 304 E CA 1.326 57.727 56.400 0.002 0.000 0.800 304 E CB -0.258 29.458 29.700 0.026 0.000 0.746 304 E HN 0.668 nan 8.360 nan 0.000 0.452 305 E N 0.341 120.514 120.200 -0.044 0.000 2.058 305 E HA -0.194 4.161 4.350 0.008 0.000 0.194 305 E C 2.099 178.621 176.600 -0.130 0.000 0.997 305 E CA 1.006 57.349 56.400 -0.095 0.000 0.801 305 E CB -0.184 29.403 29.700 -0.187 0.000 0.746 305 E HN 0.259 nan 8.360 nan 0.000 0.450 306 L N 0.606 121.707 121.223 -0.204 0.000 2.093 306 L HA -0.157 4.188 4.340 0.008 0.000 0.208 306 L C 2.441 179.267 176.870 -0.073 0.000 1.085 306 L CA 0.800 55.450 54.840 -0.316 0.000 0.755 306 L CB -0.305 41.409 42.059 -0.576 0.000 0.904 306 L HN -0.006 nan 8.230 nan 0.000 0.435 307 K N 0.546 120.925 120.400 -0.035 0.000 2.063 307 K HA -0.234 4.090 4.320 0.008 0.000 0.208 307 K C 1.989 178.606 176.600 0.028 0.000 1.048 307 K CA 1.442 57.739 56.287 0.018 0.000 0.928 307 K CB -0.207 32.298 32.500 0.008 0.000 0.713 307 K HN 0.142 nan 8.250 nan 0.000 0.442 308 E N 0.401 120.607 120.200 0.010 0.000 2.106 308 E HA -0.086 4.269 4.350 0.008 0.000 0.192 308 E C 1.725 178.344 176.600 0.032 0.000 0.984 308 E CA 1.242 57.651 56.400 0.015 0.000 0.806 308 E CB -0.203 29.499 29.700 0.004 0.000 0.750 308 E HN 0.352 nan 8.360 nan 0.000 0.458 309 I N 1.037 121.636 120.570 0.048 0.000 2.226 309 I HA -0.256 3.919 4.170 0.008 0.000 0.245 309 I C 1.664 177.851 176.117 0.117 0.000 1.100 309 I CA 1.389 62.748 61.300 0.099 0.000 1.374 309 I CB -0.463 37.647 38.000 0.182 0.000 1.057 309 I HN 0.117 nan 8.210 nan 0.000 0.413 310 D N 0.891 121.380 120.400 0.148 0.000 2.104 310 D HA -0.154 4.490 4.640 0.008 0.000 0.194 310 D C 2.378 178.704 176.300 0.045 0.000 0.994 310 D CA 1.244 55.302 54.000 0.096 0.000 0.830 310 D CB -0.597 40.265 40.800 0.103 0.000 0.959 310 D HN 0.173 nan 8.370 nan 0.000 0.452 311 V N 1.276 121.214 119.914 0.039 0.000 2.287 311 V HA -0.250 3.875 4.120 0.008 0.000 0.248 311 V C 2.371 178.475 176.094 0.017 0.000 1.053 311 V CA 1.816 64.129 62.300 0.023 0.000 1.027 311 V CB -0.552 31.283 31.823 0.020 0.000 0.646 311 V HN 0.193 nan 8.190 nan 0.000 0.447 312 E N -0.182 120.031 120.200 0.022 0.000 2.085 312 E HA -0.188 4.166 4.350 0.008 0.000 0.194 312 E C 2.240 178.844 176.600 0.007 0.000 0.994 312 E CA 1.614 58.024 56.400 0.016 0.000 0.801 312 E CB -0.250 29.464 29.700 0.022 0.000 0.743 312 E HN 0.458 nan 8.360 nan 0.000 0.453 313 V N 1.018 120.935 119.914 0.005 0.000 2.295 313 V HA -0.273 3.852 4.120 0.008 0.000 0.246 313 V C 2.250 178.324 176.094 -0.033 0.000 1.049 313 V CA 1.861 64.146 62.300 -0.025 0.000 1.024 313 V CB -0.479 31.317 31.823 -0.047 0.000 0.648 313 V HN 0.179 nan 8.190 nan 0.000 0.447 314 R N 0.126 120.615 120.500 -0.019 0.000 2.083 314 R HA -0.190 4.154 4.340 0.008 0.000 0.237 314 R C 2.429 178.723 176.300 -0.011 0.000 1.137 314 R CA 1.784 57.874 56.100 -0.016 0.000 0.951 314 R CB -0.378 29.919 30.300 -0.005 0.000 0.851 314 R HN 0.504 nan 8.270 nan 0.000 0.434 315 K N 0.395 120.793 120.400 -0.004 0.000 2.063 315 K HA -0.234 4.091 4.320 0.008 0.000 0.208 315 K C 2.132 178.731 176.600 -0.002 0.000 1.048 315 K CA 1.626 57.913 56.287 -0.000 0.000 0.928 315 K CB -0.153 32.349 32.500 0.004 0.000 0.713 315 K HN 0.319 nan 8.250 nan 0.000 0.442 316 E N 1.013 121.208 120.200 -0.008 0.000 2.085 316 E HA -0.227 4.128 4.350 0.008 0.000 0.194 316 E C 1.892 178.482 176.600 -0.016 0.000 0.994 316 E CA 1.192 57.585 56.400 -0.012 0.000 0.801 316 E CB 0.036 29.726 29.700 -0.017 0.000 0.743 316 E HN 0.114 nan 8.360 nan 0.000 0.453 317 I N 1.892 122.444 120.570 -0.029 0.000 2.315 317 I HA -0.202 3.972 4.170 0.008 0.000 0.248 317 I C 2.298 178.413 176.117 -0.004 0.000 1.117 317 I CA 1.070 62.352 61.300 -0.030 0.000 1.404 317 I CB -0.472 37.498 38.000 -0.050 0.000 1.071 317 I HN 0.090 nan 8.210 nan 0.000 0.419 318 E N 0.100 120.300 120.200 0.000 0.000 2.070 318 E HA -0.303 4.052 4.350 0.008 0.000 0.197 318 E C 1.875 178.490 176.600 0.026 0.000 1.004 318 E CA 1.789 58.196 56.400 0.012 0.000 0.805 318 E CB -0.532 29.174 29.700 0.009 0.000 0.744 318 E HN 0.553 nan 8.360 nan 0.000 0.451 319 D N 0.100 120.515 120.400 0.025 0.000 2.117 319 D HA -0.097 4.548 4.640 0.008 0.000 0.197 319 D C 1.864 178.209 176.300 0.075 0.000 0.987 319 D CA 1.645 55.669 54.000 0.040 0.000 0.829 319 D CB 0.009 40.821 40.800 0.020 0.000 0.961 319 D HN 0.155 nan 8.370 nan 0.000 0.460 320 A N 0.268 123.125 122.820 0.061 0.000 1.930 320 A HA 0.087 4.412 4.320 0.008 0.000 0.217 320 A C 2.297 179.970 177.584 0.149 0.000 1.175 320 A CA 1.791 53.893 52.037 0.107 0.000 0.627 320 A CB -0.882 18.150 19.000 0.054 0.000 0.815 320 A HN 0.312 nan 8.150 nan 0.000 0.443 321 A N -0.741 122.125 122.820 0.077 0.000 1.930 321 A HA -0.130 4.194 4.320 0.008 0.000 0.217 321 A C 2.135 179.750 177.584 0.052 0.000 1.175 321 A CA 2.008 54.076 52.037 0.052 0.000 0.627 321 A CB -0.447 18.566 19.000 0.022 0.000 0.815 321 A HN 0.551 nan 8.150 nan 0.000 0.443 322 Q N -0.651 119.189 119.800 0.068 0.000 2.050 322 Q HA -0.183 4.162 4.340 0.008 0.000 0.202 322 Q C 1.705 177.755 176.000 0.084 0.000 0.980 322 Q CA 2.221 58.060 55.803 0.060 0.000 0.840 322 Q CB -0.733 28.041 28.738 0.061 0.000 0.898 322 Q HN 0.563 nan 8.270 nan 0.000 0.424 323 F N 0.673 120.620 119.950 -0.004 0.000 2.063 323 F HA -0.238 4.293 4.527 0.008 0.000 0.298 323 F C 1.995 177.793 175.800 -0.004 0.000 1.109 323 F CA 2.258 60.256 58.000 -0.002 0.000 1.212 323 F CB -0.951 38.049 39.000 0.001 0.000 0.973 323 F HN 0.169 nan 8.300 nan 0.000 0.480 324 A N -1.114 121.633 122.820 -0.122 0.000 2.019 324 A HA -0.135 4.189 4.320 0.008 0.000 0.219 324 A C 2.137 179.591 177.584 -0.216 0.000 1.164 324 A CA 2.122 54.018 52.037 -0.234 0.000 0.644 324 A CB -1.267 17.716 19.000 -0.028 0.000 0.805 324 A HN 0.493 nan 8.150 nan 0.000 0.449 325 T N -0.779 113.693 114.554 -0.136 0.000 3.035 325 T HA 0.259 4.614 4.350 0.008 0.000 0.259 325 T C 2.014 176.643 174.700 -0.117 0.000 1.078 325 T CA 0.994 63.034 62.100 -0.100 0.000 1.132 325 T CB -0.009 68.828 68.868 -0.052 0.000 0.900 325 T HN 0.524 nan 8.240 nan 0.000 0.480 326 A N 0.927 123.661 122.820 -0.142 0.000 2.044 326 A HA 0.190 4.515 4.320 0.008 0.000 0.213 326 A C 0.883 178.361 177.584 -0.177 0.000 1.169 326 A CA -0.073 51.891 52.037 -0.121 0.000 0.724 326 A CB -0.214 18.745 19.000 -0.069 0.000 0.840 326 A HN 0.349 nan 8.150 nan 0.000 0.463 327 D N 1.126 121.326 120.400 -0.335 0.000 2.533 327 D HA 0.196 4.840 4.640 0.008 0.000 0.236 327 D C -2.436 173.744 176.300 -0.201 0.000 1.137 327 D CA -0.950 52.826 54.000 -0.372 0.000 0.867 327 D CB 0.582 40.976 40.800 -0.676 0.000 1.170 327 D HN 0.103 nan 8.370 nan 0.000 0.474 328 P HA 0.047 nan 4.420 nan 0.000 0.269 328 P C -0.283 176.969 177.300 -0.081 0.000 1.209 328 P CA -0.031 63.020 63.100 -0.083 0.000 0.776 328 P CB 0.471 32.142 31.700 -0.049 0.000 0.876 329 E N 3.024 123.184 120.200 -0.066 0.000 2.438 329 E HA 0.031 4.386 4.350 0.008 0.000 0.261 329 E C -1.924 174.648 176.600 -0.047 0.000 1.103 329 E CA -1.217 55.150 56.400 -0.056 0.000 0.959 329 E CB -0.477 29.193 29.700 -0.050 0.000 0.958 329 E HN 0.359 nan 8.360 nan 0.000 0.447 330 P HA 0.026 nan 4.420 nan 0.000 0.267 330 P C -2.395 174.868 177.300 -0.062 0.000 1.200 330 P CA -0.852 62.218 63.100 -0.049 0.000 0.772 330 P CB -0.276 31.391 31.700 -0.055 0.000 0.855 331 P HA -0.007 nan 4.420 nan 0.000 0.268 331 P C 0.735 177.974 177.300 -0.100 0.000 1.205 331 P CA -0.235 62.821 63.100 -0.073 0.000 0.771 331 P CB 0.643 32.298 31.700 -0.075 0.000 0.858 332 L N 3.504 124.692 121.223 -0.059 0.000 2.079 332 L HA -0.209 4.135 4.340 0.008 0.000 0.210 332 L C 1.977 178.823 176.870 -0.039 0.000 1.081 332 L CA 1.966 56.782 54.840 -0.038 0.000 0.752 332 L CB -1.255 40.831 42.059 0.045 0.000 0.896 332 L HN 0.295 nan 8.230 nan 0.000 0.433 333 E N 0.047 120.222 120.200 -0.042 0.000 2.233 333 E HA -0.241 4.113 4.350 0.008 0.000 0.199 333 E C 1.611 178.020 176.600 -0.318 0.000 1.004 333 E CA 1.675 58.034 56.400 -0.067 0.000 0.819 333 E CB -0.236 29.422 29.700 -0.071 0.000 0.738 333 E HN 0.650 nan 8.360 nan 0.000 0.478 334 E N -0.104 119.795 120.200 -0.502 0.000 2.463 334 E HA 0.093 4.448 4.350 0.008 0.000 0.193 334 E C 1.550 177.827 176.600 -0.538 0.000 1.041 334 E CA -0.240 55.570 56.400 -0.984 0.000 0.879 334 E CB 0.092 29.268 29.700 -0.873 0.000 0.997 334 E HN 0.239 nan 8.360 nan 0.000 0.478 335 L N 0.770 121.762 121.223 -0.384 0.000 2.021 335 L HA -0.181 4.163 4.340 0.008 0.000 0.215 335 L C 2.126 178.806 176.870 -0.317 0.000 1.074 335 L CA 1.960 56.551 54.840 -0.415 0.000 0.760 335 L CB -0.284 41.295 42.059 -0.800 0.000 0.889 335 L HN 0.222 nan 8.230 nan 0.000 0.433 336 G N -2.046 106.618 108.800 -0.227 0.000 2.744 336 G HA2 -0.142 3.823 3.960 0.008 0.000 0.211 336 G HA3 -0.142 3.823 3.960 0.008 0.000 0.211 336 G C 0.183 175.079 174.900 -0.006 0.000 1.143 336 G CA -0.310 44.733 45.100 -0.094 0.000 0.788 336 G HN 0.218 nan 8.290 nan 0.000 0.534 337 Y N 0.740 120.875 120.300 -0.274 0.000 2.480 337 Y HA 0.176 4.730 4.550 0.007 0.000 0.338 337 Y C 1.217 176.903 175.900 -0.357 0.000 1.220 337 Y CA -0.689 57.145 58.100 -0.444 0.000 1.430 337 Y CB 0.197 38.274 38.460 -0.638 0.000 1.311 337 Y HN 0.407 nan 8.280 nan 0.000 0.575 338 H N 1.368 120.454 119.070 0.028 0.000 2.882 338 H HA -0.189 4.372 4.556 0.008 0.000 0.314 338 H C 0.856 176.172 175.328 -0.021 0.000 1.270 338 H CA 0.801 56.856 56.048 0.012 0.000 1.165 338 H CB -1.740 28.041 29.762 0.030 0.000 1.436 338 H HN 0.712 nan 8.280 nan 0.000 0.431 339 I N -1.044 119.528 120.570 0.003 0.000 2.339 339 I HA -0.108 4.067 4.170 0.008 0.000 0.245 339 I C 0.507 176.539 176.117 -0.143 0.000 1.096 339 I CA 1.196 62.420 61.300 -0.127 0.000 1.408 339 I CB 0.124 37.990 38.000 -0.223 0.000 1.092 339 I HN 0.017 nan 8.210 nan 0.000 0.423 340 Y N -0.394 120.024 120.300 0.197 0.000 2.485 340 Y HA 0.395 4.948 4.550 0.006 0.000 0.345 340 Y C 0.344 176.309 175.900 0.109 0.000 0.998 340 Y CA -1.573 56.607 58.100 0.132 0.000 1.059 340 Y CB 1.519 40.053 38.460 0.124 0.000 1.234 340 Y HN -0.244 nan 8.280 nan 0.000 0.461 341 S N 0.987 116.835 115.700 0.246 0.000 2.584 341 S HA 0.351 4.825 4.470 0.008 0.000 0.273 341 S C 0.255 174.921 174.600 0.110 0.000 1.311 341 S CA 0.101 58.386 58.200 0.141 0.000 1.034 341 S CB 0.030 63.281 63.200 0.084 0.000 0.939 341 S HN 0.845 nan 8.310 nan 0.000 0.513 342 S N 1.721 117.469 115.700 0.081 0.000 3.581 342 S HA -0.147 4.327 4.470 0.008 0.000 0.354 342 S C -0.558 174.070 174.600 0.047 0.000 1.059 342 S CA 1.186 59.416 58.200 0.050 0.000 1.060 342 S CB -1.721 61.494 63.200 0.025 0.000 0.908 342 S HN 0.812 nan 8.310 nan 0.000 0.475 343 D N 0.792 121.244 120.400 0.086 0.000 2.374 343 D HA 0.650 5.295 4.640 0.008 0.000 0.239 343 D C -2.306 174.055 176.300 0.103 0.000 0.991 343 D CA -1.587 52.462 54.000 0.080 0.000 0.960 343 D CB 0.897 41.774 40.800 0.127 0.000 1.284 343 D HN 0.011 nan 8.370 nan 0.000 0.512 344 P HA 0.288 nan 4.420 nan 0.000 0.272 344 P C -2.510 174.904 177.300 0.190 0.000 1.223 344 P CA -0.935 62.223 63.100 0.097 0.000 0.784 344 P CB -0.225 31.515 31.700 0.066 0.000 0.923 345 P HA 0.099 nan 4.420 nan 0.000 0.266 345 P C -0.803 176.632 177.300 0.225 0.000 1.193 345 P CA 0.494 63.643 63.100 0.082 0.000 0.770 345 P CB 0.079 31.776 31.700 -0.005 0.000 0.836 346 F N -1.666 118.294 119.950 0.016 0.000 2.754 346 F HA 0.639 5.170 4.527 0.006 0.000 0.320 346 F C -0.866 174.960 175.800 0.043 0.000 1.156 346 F CA -1.316 56.706 58.000 0.036 0.000 0.950 346 F CB 1.175 40.213 39.000 0.063 0.000 1.388 346 F HN 0.132 nan 8.300 nan 0.000 0.485 347 E N 0.986 121.295 120.200 0.180 0.000 2.183 347 E HA 0.631 4.985 4.350 0.008 0.000 0.271 347 E C -1.486 175.208 176.600 0.158 0.000 0.919 347 E CA -1.147 55.295 56.400 0.071 0.000 0.781 347 E CB 2.569 32.312 29.700 0.072 0.000 1.140 347 E HN 0.523 nan 8.360 nan 0.000 0.402 348 V N 2.821 122.785 119.914 0.083 0.000 2.459 348 V HA 0.388 4.513 4.120 0.008 0.000 0.295 348 V C 0.180 176.367 176.094 0.155 0.000 1.029 348 V CA -0.954 61.434 62.300 0.147 0.000 0.874 348 V CB 1.427 33.318 31.823 0.113 0.000 0.985 348 V HN 0.626 nan 8.190 nan 0.000 0.438 349 R N 2.164 122.736 120.500 0.121 0.000 2.537 349 R HA 0.434 4.779 4.340 0.008 0.000 0.280 349 R C 0.777 177.181 176.300 0.173 0.000 1.058 349 R CA 0.574 56.723 56.100 0.082 0.000 1.057 349 R CB 0.648 30.970 30.300 0.036 0.000 0.973 349 R HN 1.016 nan 8.270 nan 0.000 0.438 350 G N 1.459 110.357 108.800 0.164 0.000 2.714 350 G HA2 0.284 4.248 3.960 0.008 0.000 0.197 350 G HA3 0.284 4.248 3.960 0.008 0.000 0.197 350 G C 0.483 175.478 174.900 0.159 0.000 1.449 350 G CA 0.189 45.466 45.100 0.295 0.000 1.065 350 G HN 0.712 nan 8.290 nan 0.000 0.575 351 A N -0.679 122.235 122.820 0.157 0.000 2.119 351 A HA 0.196 4.521 4.320 0.008 0.000 0.217 351 A C 1.054 178.691 177.584 0.088 0.000 1.153 351 A CA 1.686 53.789 52.037 0.109 0.000 0.692 351 A CB -0.686 18.380 19.000 0.109 0.000 0.799 351 A HN 0.789 nan 8.150 nan 0.000 0.458 352 N N -2.564 116.189 118.700 0.087 0.000 2.902 352 N HA 0.225 4.970 4.740 0.008 0.000 0.268 352 N C 0.242 175.711 175.510 -0.069 0.000 1.450 352 N CA -0.174 52.914 53.050 0.064 0.000 0.819 352 N CB 0.088 38.721 38.487 0.243 0.000 1.540 352 N HN 0.122 nan 8.380 nan 0.000 0.545 353 Q N -1.045 118.545 119.800 -0.351 0.000 2.369 353 Q HA -0.018 4.326 4.340 0.008 0.000 0.206 353 Q C -0.144 175.526 176.000 -0.549 0.000 0.963 353 Q CA 0.895 56.371 55.803 -0.544 0.000 0.894 353 Q CB -0.110 28.135 28.738 -0.822 0.000 0.965 353 Q HN 0.697 nan 8.270 nan 0.000 0.475 354 W N 1.206 122.488 121.300 -0.031 0.000 3.139 354 W HA 0.327 4.989 4.660 0.004 0.000 0.260 354 W C 0.278 176.742 176.519 -0.091 0.000 1.312 354 W CA -0.332 56.983 57.345 -0.049 0.000 1.606 354 W CB 0.269 29.705 29.460 -0.039 0.000 1.118 354 W HN 0.028 nan 8.180 nan 0.000 0.675 355 I N 1.651 122.235 120.570 0.024 0.000 2.315 355 I HA 0.193 4.367 4.170 0.008 0.000 0.291 355 I C -0.072 175.884 176.117 -0.267 0.000 1.006 355 I CA -0.079 61.131 61.300 -0.151 0.000 1.265 355 I CB 0.821 38.735 38.000 -0.144 0.000 1.387 355 I HN -0.409 nan 8.210 nan 0.000 0.475 356 K N 6.307 126.473 120.400 -0.390 0.000 2.471 356 K HA 0.573 4.897 4.320 0.008 0.000 0.252 356 K C -1.414 174.919 176.600 -0.446 0.000 0.938 356 K CA -0.543 55.572 56.287 -0.287 0.000 0.796 356 K CB 2.087 34.510 32.500 -0.129 0.000 1.161 356 K HN 0.237 nan 8.250 nan 0.000 0.425 357 F N 1.725 121.663 119.950 -0.021 0.000 2.480 357 F HA 0.378 4.909 4.527 0.008 0.000 0.329 357 F C 0.586 176.353 175.800 -0.056 0.000 1.091 357 F CA -0.843 57.137 58.000 -0.034 0.000 0.972 357 F CB 1.438 40.410 39.000 -0.047 0.000 1.150 357 F HN 0.194 nan 8.300 nan 0.000 0.467 358 K N 1.424 121.920 120.400 0.159 0.000 2.298 358 K HA 0.302 4.626 4.320 0.008 0.000 0.280 358 K C -0.375 176.215 176.600 -0.016 0.000 1.032 358 K CA -0.051 56.266 56.287 0.050 0.000 0.958 358 K CB 0.940 33.500 32.500 0.100 0.000 0.978 358 K HN 0.640 nan 8.250 nan 0.000 0.472 359 S N 3.609 119.087 115.700 -0.369 0.000 2.433 359 S HA 0.384 4.859 4.470 0.008 0.000 0.310 359 S C -0.861 173.395 174.600 -0.573 0.000 1.097 359 S CA -0.838 57.008 58.200 -0.590 0.000 1.103 359 S CB 0.601 63.024 63.200 -1.296 0.000 0.992 359 S HN 0.429 nan 8.310 nan 0.000 0.469 360 V N 2.877 122.372 119.914 -0.697 0.000 2.715 360 V HA 0.749 4.874 4.120 0.008 0.000 0.310 360 V C 0.419 176.246 176.094 -0.446 0.000 1.054 360 V CA -0.729 61.218 62.300 -0.588 0.000 0.928 360 V CB 1.377 32.759 31.823 -0.736 0.000 1.007 360 V HN 0.737 nan 8.190 nan 0.000 0.437 361 S N 0.000 115.606 115.700 -0.157 0.000 2.498 361 S HA 0.000 4.475 4.470 0.008 0.000 0.327 361 S CA 0.000 58.213 58.200 0.022 0.000 1.107 361 S CB 0.000 63.247 63.200 0.078 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517