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_C 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 0.000 176.123 176.300 -0.295 0.000 1.140 0 M CA 0.000 55.159 55.300 -0.234 0.000 0.988 0 M CB 0.000 32.527 32.600 -0.122 0.000 1.302 1 F N 2.284 122.230 119.950 -0.008 0.000 2.370 1 F HA 0.854 5.382 4.527 0.001 0.000 0.319 1 F C 1.324 177.121 175.800 -0.005 0.000 1.129 1 F CA -0.070 57.926 58.000 -0.006 0.000 1.109 1 F CB 1.321 40.316 39.000 -0.007 0.000 1.262 1 F HN 0.984 nan 8.300 nan 0.000 0.534 2 A N 1.317 124.267 122.820 0.216 0.000 2.462 2 A HA 0.116 4.438 4.320 0.002 0.000 0.243 2 A C 1.093 178.739 177.584 0.104 0.000 1.076 2 A CA -0.156 51.949 52.037 0.112 0.000 0.773 2 A CB -0.163 18.882 19.000 0.076 0.000 1.010 2 A HN 0.906 nan 8.150 nan 0.000 0.493 3 N N 0.543 119.283 118.700 0.066 0.000 2.244 3 N HA -0.048 4.693 4.740 0.002 0.000 0.183 3 N C -0.027 175.506 175.510 0.038 0.000 1.016 3 N CA 1.766 54.844 53.050 0.047 0.000 0.866 3 N CB 0.064 38.571 38.487 0.033 0.000 0.980 3 N HN 0.904 nan 8.380 nan 0.000 0.430 4 D N -2.453 117.970 120.400 0.038 0.000 2.692 4 D HA 0.634 5.275 4.640 0.002 0.000 0.290 4 D C -1.626 174.681 176.300 0.011 0.000 1.281 4 D CA -0.781 53.244 54.000 0.042 0.000 0.804 4 D CB 1.050 41.873 40.800 0.037 0.000 1.331 4 D HN 0.087 nan 8.370 nan 0.000 0.432 5 A N -0.485 122.330 122.820 -0.008 0.000 2.606 5 A HA 0.733 5.054 4.320 0.002 0.000 0.293 5 A C -1.130 176.272 177.584 -0.303 0.000 1.082 5 A CA -0.808 51.109 52.037 -0.200 0.000 0.685 5 A CB 1.832 20.632 19.000 -0.333 0.000 1.284 5 A HN 0.490 nan 8.150 nan 0.000 0.408 6 T N 1.322 115.617 114.554 -0.432 0.000 2.795 6 T HA 0.663 5.014 4.350 0.002 0.000 0.282 6 T C -1.146 173.243 174.700 -0.519 0.000 0.980 6 T CA 0.346 62.268 62.100 -0.297 0.000 1.012 6 T CB -0.058 68.719 68.868 -0.152 0.000 0.936 6 T HN 0.328 nan 8.240 nan 0.000 0.457 7 F N 1.158 121.120 119.950 0.021 0.000 2.551 7 F HA 0.400 4.927 4.527 0.001 0.000 0.316 7 F C 0.692 176.499 175.800 0.012 0.000 1.089 7 F CA -1.189 56.822 58.000 0.018 0.000 0.915 7 F CB 1.681 40.695 39.000 0.023 0.000 1.186 7 F HN 0.440 nan 8.300 nan 0.000 0.456 8 E N 3.436 123.749 120.200 0.189 0.000 2.360 8 E HA 0.423 4.774 4.350 0.002 0.000 0.269 8 E C -0.672 175.991 176.600 0.105 0.000 1.022 8 E CA -0.186 56.280 56.400 0.111 0.000 0.887 8 E CB 0.999 30.742 29.700 0.072 0.000 0.990 8 E HN 0.475 nan 8.360 nan 0.000 0.426 9 I N -1.011 119.593 120.570 0.058 0.000 2.785 9 I HA 0.470 4.641 4.170 0.002 0.000 0.302 9 I C -0.407 175.709 176.117 -0.001 0.000 1.069 9 I CA -1.332 59.983 61.300 0.025 0.000 1.045 9 I CB 1.799 39.809 38.000 0.017 0.000 1.236 9 I HN 0.227 nan 8.210 nan 0.000 0.429 10 K N 3.676 124.066 120.400 -0.017 0.000 2.448 10 K HA 0.058 4.379 4.320 0.002 0.000 0.278 10 K C -0.058 176.511 176.600 -0.052 0.000 1.009 10 K CA -0.137 56.130 56.287 -0.032 0.000 0.995 10 K CB 0.682 33.158 32.500 -0.040 0.000 0.917 10 K HN 0.695 nan 8.250 nan 0.000 0.481 11 K N 3.597 123.965 120.400 -0.054 0.000 2.412 11 K HA 0.034 4.356 4.320 0.002 0.000 0.281 11 K C -0.921 175.617 176.600 -0.104 0.000 1.027 11 K CA -0.620 55.622 56.287 -0.074 0.000 0.989 11 K CB 0.398 32.864 32.500 -0.057 0.000 0.935 11 K HN 0.565 nan 8.250 nan 0.000 0.475 12 C N 4.048 123.263 119.300 -0.142 0.000 2.601 12 C HA 0.168 4.629 4.460 0.002 0.000 0.409 12 C C -0.056 174.828 174.990 -0.177 0.000 1.293 12 C CA -0.878 58.031 59.018 -0.181 0.000 2.101 12 C CB -0.035 27.573 27.740 -0.220 0.000 2.639 12 C HN 0.776 nan 8.230 nan 0.000 0.592 13 D N 2.266 122.522 120.400 -0.241 0.000 2.382 13 D HA 0.312 4.954 4.640 0.002 0.000 0.245 13 D C -0.352 175.860 176.300 -0.148 0.000 1.120 13 D CA 0.447 54.325 54.000 -0.203 0.000 0.890 13 D CB 0.769 41.377 40.800 -0.320 0.000 1.201 13 D HN 0.397 nan 8.370 nan 0.000 0.433 14 L N 1.603 122.876 121.223 0.083 0.000 2.346 14 L HA 0.339 4.680 4.340 0.002 0.000 0.274 14 L C -0.339 176.737 176.870 0.342 0.000 1.007 14 L CA -0.912 54.025 54.840 0.161 0.000 0.818 14 L CB 1.806 43.898 42.059 0.054 0.000 1.284 14 L HN 0.390 nan 8.230 nan 0.000 0.424 15 H N 3.188 122.383 119.070 0.208 0.000 2.646 15 H HA 0.407 4.965 4.556 0.002 0.000 0.328 15 H C -0.399 174.949 175.328 0.033 0.000 0.998 15 H CA -0.791 55.300 56.048 0.072 0.000 1.225 15 H CB 0.758 30.486 29.762 -0.056 0.000 1.457 15 H HN 0.511 nan 8.280 nan 0.000 0.505 16 R N 3.298 123.574 120.500 -0.372 0.000 3.416 16 R HA -0.160 4.182 4.340 0.002 0.000 0.263 16 R C -1.100 175.160 176.300 -0.066 0.000 1.053 16 R CA 0.799 56.746 56.100 -0.255 0.000 0.705 16 R CB -2.034 28.044 30.300 -0.371 0.000 1.124 16 R HN 0.462 nan 8.270 nan 0.000 0.444 17 L N -0.841 120.382 121.223 -0.000 0.000 2.431 17 L HA 0.253 4.595 4.340 0.002 0.000 0.266 17 L C 1.104 178.014 176.870 0.067 0.000 0.978 17 L CA -0.649 54.235 54.840 0.073 0.000 0.822 17 L CB 2.068 44.193 42.059 0.110 0.000 1.310 17 L HN 0.041 nan 8.230 nan 0.000 0.409 18 E N 1.116 121.369 120.200 0.088 0.000 2.385 18 E HA -0.008 4.343 4.350 0.002 0.000 0.194 18 E C -0.354 176.288 176.600 0.070 0.000 1.013 18 E CA 0.326 56.766 56.400 0.066 0.000 0.866 18 E CB 0.615 30.354 29.700 0.065 0.000 0.832 18 E HN 0.614 nan 8.360 nan 0.000 0.500 19 E N -0.649 119.615 120.200 0.107 0.000 2.343 19 E HA 0.561 4.912 4.350 0.002 0.000 0.278 19 E C -0.424 176.214 176.600 0.063 0.000 0.910 19 E CA -0.992 55.460 56.400 0.087 0.000 0.757 19 E CB 1.846 31.616 29.700 0.116 0.000 1.218 19 E HN 0.007 nan 8.360 nan 0.000 0.435 20 G N 1.297 110.005 108.800 -0.153 0.000 3.107 20 G HA2 0.641 4.602 3.960 0.002 0.000 0.232 20 G HA3 0.641 4.602 3.960 0.002 0.000 0.232 20 G C -2.620 171.827 174.900 -0.755 0.000 1.339 20 G CA -1.672 43.047 45.100 -0.635 0.000 1.033 20 G HN 0.434 nan 8.290 nan 0.000 0.567 21 P HA 0.247 nan 4.420 nan 0.000 0.269 21 P C -2.308 174.889 177.300 -0.171 0.000 1.215 21 P CA -0.749 62.083 63.100 -0.447 0.000 0.780 21 P CB -0.165 31.328 31.700 -0.346 0.000 0.898 22 P HA -0.036 nan 4.420 nan 0.000 0.269 22 P C 0.480 177.767 177.300 -0.020 0.000 1.217 22 P CA 0.069 63.164 63.100 -0.008 0.000 0.783 22 P CB 0.165 31.885 31.700 0.033 0.000 0.898 23 V N -2.729 117.180 119.914 -0.008 0.000 3.444 23 V HA 0.294 4.415 4.120 0.002 0.000 0.308 23 V C 0.213 176.319 176.094 0.020 0.000 1.371 23 V CA 0.302 62.599 62.300 -0.004 0.000 1.141 23 V CB -0.584 31.233 31.823 -0.010 0.000 1.037 23 V HN 0.431 nan 8.190 nan 0.000 0.433 24 T N 0.180 114.753 114.554 0.031 0.000 2.909 24 T HA 0.658 5.010 4.350 0.002 0.000 0.299 24 T C -0.653 174.086 174.700 0.065 0.000 1.073 24 T CA -0.133 61.997 62.100 0.049 0.000 0.999 24 T CB 2.484 71.371 68.868 0.032 0.000 1.098 24 T HN 0.375 nan 8.240 nan 0.000 0.477 25 T N 0.985 115.597 114.554 0.098 0.000 2.868 25 T HA 0.623 4.974 4.350 0.002 0.000 0.306 25 T C -1.478 173.305 174.700 0.138 0.000 1.224 25 T CA -0.388 61.779 62.100 0.113 0.000 1.012 25 T CB 1.317 70.255 68.868 0.117 0.000 1.221 25 T HN 0.343 nan 8.240 nan 0.000 0.499 26 V N 4.301 124.289 119.914 0.122 0.000 2.427 26 V HA 0.560 4.681 4.120 0.002 0.000 0.286 26 V C -0.158 176.045 176.094 0.181 0.000 1.034 26 V CA -0.810 61.563 62.300 0.122 0.000 0.893 26 V CB 1.449 33.315 31.823 0.071 0.000 0.982 26 V HN 0.704 nan 8.190 nan 0.000 0.452 27 L N 5.577 126.954 121.223 0.257 0.000 2.333 27 L HA 0.598 4.940 4.340 0.002 0.000 0.280 27 L C 0.426 177.398 176.870 0.171 0.000 1.004 27 L CA -0.248 54.743 54.840 0.251 0.000 0.820 27 L CB 2.176 44.441 42.059 0.344 0.000 1.247 27 L HN 0.884 nan 8.230 nan 0.000 0.416 28 T N 0.817 115.424 114.554 0.089 0.000 2.904 28 T HA 0.217 4.569 4.350 0.002 0.000 0.290 28 T C 1.151 175.854 174.700 0.004 0.000 1.018 28 T CA -0.504 61.620 62.100 0.039 0.000 1.075 28 T CB 1.546 70.417 68.868 0.006 0.000 0.986 28 T HN 0.805 nan 8.240 nan 0.000 0.523 29 R N 0.971 121.469 120.500 -0.005 0.000 2.096 29 R HA -0.215 4.127 4.340 0.002 0.000 0.240 29 R C 2.225 178.464 176.300 -0.101 0.000 1.139 29 R CA 2.196 58.264 56.100 -0.054 0.000 0.952 29 R CB -0.473 29.795 30.300 -0.053 0.000 0.854 29 R HN 0.939 nan 8.270 nan 0.000 0.436 30 E N -0.057 120.090 120.200 -0.088 0.000 2.038 30 E HA -0.239 4.112 4.350 0.002 0.000 0.195 30 E C 1.404 177.889 176.600 -0.192 0.000 1.000 30 E CA 1.913 58.246 56.400 -0.112 0.000 0.803 30 E CB -0.101 29.552 29.700 -0.078 0.000 0.750 30 E HN 0.420 nan 8.360 nan 0.000 0.448 31 D N -0.549 119.708 120.400 -0.239 0.000 2.117 31 D HA -0.112 4.529 4.640 0.002 0.000 0.197 31 D C 1.833 177.677 176.300 -0.759 0.000 0.987 31 D CA 1.292 54.973 54.000 -0.532 0.000 0.829 31 D CB -0.703 39.851 40.800 -0.409 0.000 0.961 31 D HN 0.374 nan 8.370 nan 0.000 0.460 32 G N 0.905 109.501 108.800 -0.340 0.000 2.446 32 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 32 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 32 G C 1.816 176.654 174.900 -0.103 0.000 1.168 32 G CA 0.412 45.420 45.100 -0.154 0.000 0.771 32 G HN 0.265 nan 8.290 nan 0.000 0.551 33 L N 0.088 121.234 121.223 -0.128 0.000 2.083 33 L HA -0.039 4.302 4.340 0.002 0.000 0.209 33 L C 2.807 179.670 176.870 -0.010 0.000 1.083 33 L CA 1.508 56.310 54.840 -0.063 0.000 0.752 33 L CB -0.302 41.696 42.059 -0.102 0.000 0.899 33 L HN 0.256 nan 8.230 nan 0.000 0.433 34 K N -0.411 119.913 120.400 -0.126 0.000 2.026 34 K HA -0.211 4.111 4.320 0.002 0.000 0.208 34 K C 2.250 178.867 176.600 0.028 0.000 1.048 34 K CA 1.599 57.828 56.287 -0.097 0.000 0.929 34 K CB -0.136 32.236 32.500 -0.214 0.000 0.713 34 K HN 0.094 nan 8.250 nan 0.000 0.439 35 Y N -0.501 119.828 120.300 0.048 0.000 2.200 35 Y HA -0.183 4.369 4.550 0.003 0.000 0.290 35 Y C 2.280 178.203 175.900 0.038 0.000 1.137 35 Y CA 0.781 58.898 58.100 0.029 0.000 1.163 35 Y CB -1.241 37.228 38.460 0.014 0.000 0.988 35 Y HN 0.187 nan 8.280 nan 0.000 0.518 36 Y N 1.153 121.515 120.300 0.103 0.000 2.070 36 Y HA -0.308 4.243 4.550 0.002 0.000 0.280 36 Y C 2.890 178.808 175.900 0.030 0.000 1.148 36 Y CA 2.327 60.451 58.100 0.040 0.000 1.125 36 Y CB -0.419 38.040 38.460 -0.002 0.000 0.975 36 Y HN -0.007 nan 8.280 nan 0.000 0.492 37 R N -0.125 120.465 120.500 0.150 0.000 2.096 37 R HA -0.256 4.085 4.340 0.002 0.000 0.240 37 R C 2.242 178.543 176.300 0.002 0.000 1.139 37 R CA 2.481 58.612 56.100 0.053 0.000 0.952 37 R CB -0.403 29.961 30.300 0.106 0.000 0.854 37 R HN 0.456 nan 8.270 nan 0.000 0.436 38 M N -0.250 119.403 119.600 0.088 0.000 2.086 38 M HA -0.208 4.274 4.480 0.002 0.000 0.261 38 M C 2.447 178.747 176.300 0.000 0.000 1.067 38 M CA 1.867 57.266 55.300 0.165 0.000 1.116 38 M CB -0.192 32.536 32.600 0.214 0.000 1.348 38 M HN 0.242 nan 8.290 nan 0.000 0.407 39 M N -0.689 118.869 119.600 -0.069 0.000 2.117 39 M HA -0.238 4.244 4.480 0.002 0.000 0.262 39 M C 2.308 178.477 176.300 -0.218 0.000 1.065 39 M CA 1.635 56.848 55.300 -0.144 0.000 1.114 39 M CB -0.554 31.961 32.600 -0.142 0.000 1.361 39 M HN 0.223 nan 8.290 nan 0.000 0.408 40 Q N 0.340 119.946 119.800 -0.323 0.000 2.084 40 Q HA -0.124 4.218 4.340 0.002 0.000 0.202 40 Q C 1.712 177.571 176.000 -0.234 0.000 0.978 40 Q CA 2.314 57.927 55.803 -0.316 0.000 0.844 40 Q CB -0.453 28.012 28.738 -0.455 0.000 0.898 40 Q HN 0.420 nan 8.270 nan 0.000 0.426 41 T N -0.459 113.943 114.554 -0.253 0.000 2.746 41 T HA -0.117 4.234 4.350 0.002 0.000 0.267 41 T C 1.738 176.176 174.700 -0.436 0.000 1.039 41 T CA 1.425 63.307 62.100 -0.364 0.000 1.142 41 T CB -0.318 68.234 68.868 -0.525 0.000 0.866 41 T HN 0.108 nan 8.240 nan 0.000 0.444 42 V N 1.539 121.222 119.914 -0.384 0.000 2.307 42 V HA -0.126 3.995 4.120 0.002 0.000 0.245 42 V C 2.620 178.611 176.094 -0.171 0.000 1.045 42 V CA 1.671 63.794 62.300 -0.294 0.000 1.024 42 V CB -0.565 31.140 31.823 -0.197 0.000 0.651 42 V HN 0.267 nan 8.190 nan 0.000 0.449 43 R N 0.740 121.156 120.500 -0.139 0.000 2.083 43 R HA -0.160 4.182 4.340 0.002 0.000 0.237 43 R C 2.274 178.545 176.300 -0.047 0.000 1.137 43 R CA 1.721 57.783 56.100 -0.063 0.000 0.951 43 R CB -0.416 29.852 30.300 -0.054 0.000 0.851 43 R HN 0.291 nan 8.270 nan 0.000 0.434 44 R N 0.033 120.479 120.500 -0.090 0.000 2.115 44 R HA -0.015 4.327 4.340 0.002 0.000 0.226 44 R C 2.205 178.463 176.300 -0.069 0.000 1.100 44 R CA 1.526 57.586 56.100 -0.066 0.000 0.980 44 R CB -0.881 29.372 30.300 -0.079 0.000 0.875 44 R HN 0.433 nan 8.270 nan 0.000 0.445 45 M N 1.026 120.556 119.600 -0.117 0.000 2.086 45 M HA -0.153 4.329 4.480 0.002 0.000 0.261 45 M C 1.487 177.757 176.300 -0.049 0.000 1.067 45 M CA 1.736 56.972 55.300 -0.105 0.000 1.116 45 M CB 0.043 32.542 32.600 -0.169 0.000 1.348 45 M HN -0.101 nan 8.290 nan 0.000 0.407 46 E N 0.698 120.885 120.200 -0.020 0.000 2.077 46 E HA -0.175 4.177 4.350 0.002 0.000 0.193 46 E C 2.111 178.717 176.600 0.011 0.000 0.989 46 E CA 1.406 57.820 56.400 0.022 0.000 0.800 46 E CB -0.665 29.063 29.700 0.047 0.000 0.746 46 E HN 0.597 nan 8.360 nan 0.000 0.452 47 L N 0.753 122.000 121.223 0.041 0.000 2.083 47 L HA -0.199 4.143 4.340 0.002 0.000 0.209 47 L C 2.534 179.423 176.870 0.032 0.000 1.083 47 L CA 1.162 56.042 54.840 0.067 0.000 0.752 47 L CB -0.455 41.645 42.059 0.070 0.000 0.899 47 L HN 0.068 nan 8.230 nan 0.000 0.433 48 K N 0.782 121.187 120.400 0.009 0.000 2.057 48 K HA -0.110 4.211 4.320 0.002 0.000 0.207 48 K C 2.043 178.646 176.600 0.006 0.000 1.049 48 K CA 1.624 57.914 56.287 0.004 0.000 0.931 48 K CB -0.448 32.046 32.500 -0.011 0.000 0.714 48 K HN 0.200 nan 8.250 nan 0.000 0.440 49 A N 1.305 124.121 122.820 -0.007 0.000 1.908 49 A HA -0.239 4.082 4.320 0.002 0.000 0.218 49 A C 2.143 179.747 177.584 0.033 0.000 1.181 49 A CA 2.179 54.218 52.037 0.004 0.000 0.627 49 A CB -1.025 17.965 19.000 -0.015 0.000 0.818 49 A HN 0.617 nan 8.150 nan 0.000 0.445 50 D N -0.749 119.643 120.400 -0.013 0.000 2.116 50 D HA -0.259 4.382 4.640 0.002 0.000 0.193 50 D C 2.043 178.386 176.300 0.071 0.000 0.998 50 D CA 1.900 55.894 54.000 -0.010 0.000 0.836 50 D CB -0.290 40.486 40.800 -0.040 0.000 0.951 50 D HN 0.659 nan 8.370 nan 0.000 0.449 51 Q N -0.063 119.770 119.800 0.056 0.000 2.045 51 Q HA -0.179 4.162 4.340 0.002 0.000 0.206 51 Q C 2.716 178.747 176.000 0.051 0.000 0.991 51 Q CA 1.581 57.415 55.803 0.051 0.000 0.851 51 Q CB -0.159 28.599 28.738 0.033 0.000 0.911 51 Q HN 0.369 nan 8.270 nan 0.000 0.418 52 L N -0.647 120.603 121.223 0.045 0.000 2.141 52 L HA -0.181 4.161 4.340 0.002 0.000 0.209 52 L C 2.334 179.219 176.870 0.025 0.000 1.094 52 L CA 1.033 55.887 54.840 0.023 0.000 0.763 52 L CB -0.518 41.548 42.059 0.011 0.000 0.908 52 L HN 0.350 nan 8.230 nan 0.000 0.437 53 Y N 1.116 121.398 120.300 -0.030 0.000 2.163 53 Y HA -0.239 4.313 4.550 0.002 0.000 0.288 53 Y C 2.587 178.471 175.900 -0.027 0.000 1.136 53 Y CA 1.608 59.688 58.100 -0.033 0.000 1.147 53 Y CB 0.003 38.439 38.460 -0.040 0.000 0.987 53 Y HN -0.027 nan 8.280 nan 0.000 0.509 54 K N -0.222 120.282 120.400 0.175 0.000 2.147 54 K HA -0.199 4.123 4.320 0.002 0.000 0.205 54 K C 1.731 178.338 176.600 0.012 0.000 1.049 54 K CA 1.655 58.003 56.287 0.102 0.000 0.936 54 K CB -0.146 32.408 32.500 0.091 0.000 0.722 54 K HN 0.503 nan 8.250 nan 0.000 0.446 55 Q N 0.320 120.114 119.800 -0.010 0.000 2.444 55 Q HA 0.016 4.357 4.340 0.002 0.000 0.206 55 Q C -0.242 175.711 176.000 -0.078 0.000 0.948 55 Q CA 0.243 56.026 55.803 -0.034 0.000 0.946 55 Q CB 0.276 28.999 28.738 -0.024 0.000 1.027 55 Q HN 0.084 nan 8.270 nan 0.000 0.513 56 K N -0.681 119.634 120.400 -0.140 0.000 3.281 56 K HA -0.177 4.144 4.320 0.002 0.000 0.295 56 K C 0.412 176.900 176.600 -0.185 0.000 1.233 56 K CA 0.412 56.570 56.287 -0.216 0.000 0.866 56 K CB -0.890 31.516 32.500 -0.157 0.000 1.265 56 K HN 0.201 nan 8.250 nan 0.000 0.482 57 I N -0.046 120.436 120.570 -0.147 0.000 3.030 57 I HA 0.065 4.236 4.170 0.002 0.000 0.270 57 I C 1.030 177.079 176.117 -0.114 0.000 1.211 57 I CA 0.903 62.139 61.300 -0.108 0.000 1.479 57 I CB -0.344 37.614 38.000 -0.069 0.000 1.105 57 I HN 0.150 nan 8.210 nan 0.000 0.447 58 I N 2.024 122.502 120.570 -0.154 0.000 2.493 58 I HA 0.352 4.524 4.170 0.002 0.000 0.298 58 I C 0.385 176.281 176.117 -0.368 0.000 0.998 58 I CA -0.603 60.622 61.300 -0.124 0.000 1.137 58 I CB 1.710 39.747 38.000 0.062 0.000 1.310 58 I HN 0.119 nan 8.210 nan 0.000 0.445 59 R N 3.102 123.480 120.500 -0.204 0.000 3.003 59 R HA 0.850 5.192 4.340 0.002 0.000 0.251 59 R C 0.379 176.687 176.300 0.014 0.000 1.265 59 R CA -0.379 55.564 56.100 -0.261 0.000 1.026 59 R CB 0.398 30.573 30.300 -0.208 0.000 1.307 59 R HN 0.716 nan 8.270 nan 0.000 0.475 60 G N 0.274 109.059 108.800 -0.025 0.000 2.611 60 G HA2 -0.324 3.637 3.960 0.002 0.000 0.301 60 G HA3 -0.324 3.637 3.960 0.002 0.000 0.301 60 G C -0.689 174.152 174.900 -0.098 0.000 1.233 60 G CA 0.487 45.526 45.100 -0.101 0.000 0.993 60 G HN 0.413 nan 8.290 nan 0.000 0.553 61 F N 0.377 120.369 119.950 0.070 0.000 2.412 61 F HA 0.562 5.090 4.527 0.002 0.000 0.348 61 F C 0.963 176.713 175.800 -0.082 0.000 1.102 61 F CA 0.034 57.973 58.000 -0.102 0.000 1.196 61 F CB 1.555 40.516 39.000 -0.065 0.000 1.144 61 F HN 0.566 nan 8.300 nan 0.000 0.541 62 C N 4.168 123.380 119.300 -0.146 0.000 2.919 62 C HA 0.439 4.901 4.460 0.002 0.000 0.337 62 C C -1.176 173.637 174.990 -0.294 0.000 1.039 62 C CA -0.650 58.319 59.018 -0.081 0.000 1.373 62 C CB -1.175 26.511 27.740 -0.089 0.000 1.843 62 C HN 0.844 nan 8.230 nan 0.000 0.493 63 H N 4.448 123.486 119.070 -0.053 0.000 2.519 63 H HA 0.590 5.148 4.556 0.002 0.000 0.316 63 H C -0.161 175.043 175.328 -0.208 0.000 1.065 63 H CA -0.179 55.779 56.048 -0.149 0.000 1.264 63 H CB 0.846 30.558 29.762 -0.083 0.000 1.413 63 H HN 0.541 nan 8.280 nan 0.000 0.465 64 L N 2.585 123.774 121.223 -0.057 0.000 2.343 64 L HA 0.227 4.569 4.340 0.002 0.000 0.275 64 L C 0.701 177.557 176.870 -0.024 0.000 1.056 64 L CA -0.810 53.989 54.840 -0.068 0.000 0.804 64 L CB 1.357 43.312 42.059 -0.173 0.000 1.203 64 L HN 0.869 nan 8.230 nan 0.000 0.440 65 C N -2.127 117.154 119.300 -0.032 0.000 2.884 65 C HA 0.149 4.611 4.460 0.002 0.000 0.287 65 C C 0.671 175.629 174.990 -0.053 0.000 1.310 65 C CA -0.868 58.121 59.018 -0.049 0.000 1.725 65 C CB -1.414 26.277 27.740 -0.081 0.000 2.060 65 C HN 0.805 nan 8.230 nan 0.000 0.618 66 D N 1.111 121.527 120.400 0.027 0.000 2.493 66 D HA 0.344 4.985 4.640 0.002 0.000 0.240 66 D C 1.271 177.414 176.300 -0.261 0.000 1.142 66 D CA 1.325 55.336 54.000 0.018 0.000 0.872 66 D CB 0.624 41.554 40.800 0.217 0.000 1.173 66 D HN 0.888 nan 8.370 nan 0.000 0.467 67 G N 3.031 111.535 108.800 -0.493 0.000 2.279 67 G HA2 -0.294 3.668 3.960 0.002 0.000 0.223 67 G HA3 -0.294 3.668 3.960 0.002 0.000 0.223 67 G C 0.662 175.327 174.900 -0.393 0.000 1.015 67 G CA 0.175 44.684 45.100 -0.985 0.000 0.621 67 G HN 0.560 nan 8.290 nan 0.000 0.506 68 Q N 0.078 119.730 119.800 -0.248 0.000 2.189 68 Q HA 0.378 4.720 4.340 0.002 0.000 0.221 68 Q C 1.383 177.280 176.000 -0.172 0.000 0.848 68 Q CA 0.139 55.843 55.803 -0.166 0.000 1.007 68 Q CB 0.463 29.126 28.738 -0.124 0.000 1.116 68 Q HN 0.537 nan 8.270 nan 0.000 0.481 69 E N 1.486 121.584 120.200 -0.170 0.000 2.204 69 E HA -0.144 4.208 4.350 0.002 0.000 0.195 69 E C 1.865 178.362 176.600 -0.172 0.000 0.990 69 E CA 1.169 57.464 56.400 -0.175 0.000 0.821 69 E CB -0.061 29.555 29.700 -0.141 0.000 0.750 69 E HN 0.433 nan 8.360 nan 0.000 0.477 70 A N 0.007 122.743 122.820 -0.141 0.000 2.070 70 A HA -0.179 4.143 4.320 0.002 0.000 0.220 70 A C 2.140 179.635 177.584 -0.148 0.000 1.159 70 A CA 1.066 53.022 52.037 -0.136 0.000 0.656 70 A CB -0.699 18.239 19.000 -0.103 0.000 0.800 70 A HN 0.377 nan 8.150 nan 0.000 0.453 71 C N -0.897 118.312 119.300 -0.152 0.000 2.541 71 C HA -0.131 4.330 4.460 0.002 0.000 0.282 71 C C 3.070 177.929 174.990 -0.219 0.000 1.263 71 C CA 0.662 59.608 59.018 -0.120 0.000 1.709 71 C CB -1.486 26.221 27.740 -0.055 0.000 2.097 71 C HN 0.875 nan 8.230 nan 0.000 0.480 72 C N 0.720 119.697 119.300 -0.539 0.000 2.429 72 C HA -0.035 4.426 4.460 0.002 0.000 0.277 72 C C 2.530 177.286 174.990 -0.390 0.000 1.262 72 C CA 1.102 59.566 59.018 -0.924 0.000 1.733 72 C CB -1.689 25.194 27.740 -1.428 0.000 2.010 72 C HN 0.430 nan 8.230 nan 0.000 0.483 73 V N 2.128 121.879 119.914 -0.271 0.000 2.379 73 V HA 0.057 4.179 4.120 0.002 0.000 0.245 73 V C 3.067 179.029 176.094 -0.220 0.000 1.044 73 V CA 2.263 64.455 62.300 -0.179 0.000 1.036 73 V CB -1.627 30.124 31.823 -0.121 0.000 0.664 73 V HN 0.700 nan 8.190 nan 0.000 0.453 74 G N -0.109 108.555 108.800 -0.226 0.000 2.418 74 G HA2 -0.190 3.771 3.960 0.002 0.000 0.217 74 G HA3 -0.190 3.771 3.960 0.002 0.000 0.217 74 G C 1.604 176.425 174.900 -0.131 0.000 1.158 74 G CA 0.867 45.832 45.100 -0.226 0.000 0.771 74 G HN 0.445 nan 8.290 nan 0.000 0.545 75 L N -0.105 121.082 121.223 -0.061 0.000 2.017 75 L HA -0.043 4.298 4.340 0.002 0.000 0.208 75 L C 2.799 179.682 176.870 0.022 0.000 1.073 75 L CA 1.431 56.286 54.840 0.026 0.000 0.745 75 L CB -0.335 41.816 42.059 0.152 0.000 0.894 75 L HN 0.201 nan 8.230 nan 0.000 0.432 76 E N 0.527 120.727 120.200 -0.001 0.000 2.077 76 E HA -0.209 4.143 4.350 0.002 0.000 0.193 76 E C 2.098 178.696 176.600 -0.003 0.000 0.989 76 E CA 1.436 57.837 56.400 0.003 0.000 0.800 76 E CB -0.152 29.533 29.700 -0.024 0.000 0.746 76 E HN 0.379 nan 8.360 nan 0.000 0.452 77 A N -0.381 122.404 122.820 -0.058 0.000 2.070 77 A HA -0.024 4.298 4.320 0.002 0.000 0.220 77 A C 2.151 179.736 177.584 0.002 0.000 1.159 77 A CA 1.559 53.570 52.037 -0.043 0.000 0.656 77 A CB -0.666 18.114 19.000 -0.366 0.000 0.800 77 A HN 0.345 nan 8.150 nan 0.000 0.453 78 G N -0.902 107.896 108.800 -0.004 0.000 3.126 78 G HA2 0.437 4.399 3.960 0.002 0.000 0.224 78 G HA3 0.437 4.399 3.960 0.002 0.000 0.224 78 G C 0.513 175.438 174.900 0.042 0.000 1.142 78 G CA 0.507 45.622 45.100 0.026 0.000 0.759 78 G HN 0.665 nan 8.290 nan 0.000 0.550 79 I N -2.906 117.688 120.570 0.039 0.000 3.206 79 I HA 0.599 4.770 4.170 0.002 0.000 0.313 79 I C -1.113 175.023 176.117 0.032 0.000 1.103 79 I CA -1.496 59.829 61.300 0.041 0.000 0.985 79 I CB 1.853 39.881 38.000 0.047 0.000 1.240 79 I HN -0.183 nan 8.210 nan 0.000 0.464 80 N N 1.899 120.613 118.700 0.025 0.000 2.476 80 N HA 0.401 5.143 4.740 0.002 0.000 0.275 80 N C -2.148 173.357 175.510 -0.007 0.000 1.190 80 N CA -1.297 51.760 53.050 0.012 0.000 0.977 80 N CB 0.755 39.249 38.487 0.013 0.000 1.200 80 N HN 0.445 nan 8.380 nan 0.000 0.515 81 P HA -0.135 nan 4.420 nan 0.000 0.219 81 P C 0.906 178.168 177.300 -0.064 0.000 1.146 81 P CA 1.311 64.390 63.100 -0.035 0.000 0.808 81 P CB -0.037 31.646 31.700 -0.028 0.000 0.779 82 T N -5.241 109.278 114.554 -0.058 0.000 3.100 82 T HA 0.052 4.403 4.350 0.002 0.000 0.253 82 T C 0.613 175.208 174.700 -0.175 0.000 1.118 82 T CA -0.061 61.986 62.100 -0.089 0.000 1.058 82 T CB -0.482 68.376 68.868 -0.017 0.000 0.953 82 T HN -0.033 nan 8.240 nan 0.000 0.515 83 D N 1.510 121.835 120.400 -0.125 0.000 2.377 83 D HA 0.246 4.887 4.640 0.002 0.000 0.245 83 D C 0.114 176.259 176.300 -0.258 0.000 1.196 83 D CA -0.068 53.878 54.000 -0.090 0.000 0.962 83 D CB 0.541 41.358 40.800 0.027 0.000 1.127 83 D HN 0.381 nan 8.370 nan 0.000 0.471 84 H N -0.097 119.051 119.070 0.131 0.000 2.569 84 H HA 0.606 5.164 4.556 0.003 0.000 0.357 84 H C -0.615 174.821 175.328 0.181 0.000 1.153 84 H CA -0.672 55.509 56.048 0.222 0.000 1.193 84 H CB 2.487 32.368 29.762 0.198 0.000 1.602 84 H HN 0.169 nan 8.280 nan 0.000 0.523 85 L N 2.972 124.417 121.223 0.370 0.000 2.445 85 L HA 0.572 4.913 4.340 0.002 0.000 0.262 85 L C -1.622 175.401 176.870 0.256 0.000 0.974 85 L CA -0.678 54.309 54.840 0.245 0.000 0.822 85 L CB 2.595 44.798 42.059 0.240 0.000 1.339 85 L HN 0.627 nan 8.230 nan 0.000 0.409 86 I N 2.710 123.312 120.570 0.054 0.000 2.722 86 I HA 0.617 4.788 4.170 0.002 0.000 0.295 86 I C -1.002 175.029 176.117 -0.143 0.000 1.161 86 I CA 0.170 61.431 61.300 -0.064 0.000 1.032 86 I CB 2.445 40.400 38.000 -0.076 0.000 1.244 86 I HN 0.724 nan 8.210 nan 0.000 0.421 87 T N 3.796 118.231 114.554 -0.199 0.000 2.654 87 T HA 0.813 5.165 4.350 0.002 0.000 0.289 87 T C -0.074 174.487 174.700 -0.231 0.000 1.062 87 T CA 0.285 62.237 62.100 -0.247 0.000 1.041 87 T CB 1.482 70.094 68.868 -0.426 0.000 1.417 87 T HN 0.742 nan 8.240 nan 0.000 0.510 88 A N -0.043 122.588 122.820 -0.316 0.000 3.293 88 A HA 0.518 4.839 4.320 0.002 0.000 0.163 88 A C 0.912 178.195 177.584 -0.501 0.000 2.052 88 A CA 0.577 52.362 52.037 -0.420 0.000 1.062 88 A CB -0.850 17.769 19.000 -0.635 0.000 1.908 88 A HN 1.010 nan 8.150 nan 0.000 0.790 89 Y N -1.814 118.336 120.300 -0.250 0.000 2.478 89 Y HA 0.407 4.959 4.550 0.003 0.000 0.261 89 Y C 1.322 177.050 175.900 -0.288 0.000 1.127 89 Y CA 0.250 58.162 58.100 -0.313 0.000 1.288 89 Y CB -0.170 37.996 38.460 -0.490 0.000 1.084 89 Y HN 0.319 nan 8.280 nan 0.000 0.530 90 R N 1.633 121.758 120.500 -0.625 0.000 4.138 90 R HA 0.510 4.851 4.340 0.002 0.000 0.206 90 R C 0.178 176.380 176.300 -0.164 0.000 1.667 90 R CA 0.333 56.263 56.100 -0.285 0.000 1.481 90 R CB -0.411 29.743 30.300 -0.243 0.000 1.388 90 R HN 0.423 nan 8.270 nan 0.000 0.776 91 A N 0.849 123.594 122.820 -0.126 0.000 2.508 91 A HA 0.135 4.457 4.320 0.002 0.000 0.257 91 A C 0.736 178.435 177.584 0.193 0.000 1.226 91 A CA -0.220 51.897 52.037 0.134 0.000 0.947 91 A CB -0.056 19.086 19.000 0.236 0.000 1.079 91 A HN 0.756 nan 8.150 nan 0.000 0.531 92 H N -0.400 118.728 119.070 0.096 0.000 2.353 92 H HA -0.104 4.454 4.556 0.002 0.000 0.300 92 H C 2.401 177.740 175.328 0.018 0.000 1.090 92 H CA 0.827 56.909 56.048 0.056 0.000 1.327 92 H CB 0.166 29.945 29.762 0.029 0.000 1.383 92 H HN 0.506 nan 8.280 nan 0.000 0.508 93 G N 0.583 109.429 108.800 0.077 0.000 2.446 93 G HA2 -0.259 3.703 3.960 0.002 0.000 0.217 93 G HA3 -0.259 3.703 3.960 0.002 0.000 0.217 93 G C 1.210 176.030 174.900 -0.135 0.000 1.168 93 G CA 0.844 45.902 45.100 -0.069 0.000 0.771 93 G HN 0.258 nan 8.290 nan 0.000 0.551 94 F N 1.317 121.185 119.950 -0.136 0.000 2.234 94 F HA -0.013 4.515 4.527 0.002 0.000 0.299 94 F C 3.084 178.495 175.800 -0.648 0.000 1.087 94 F CA 1.524 59.317 58.000 -0.344 0.000 1.340 94 F CB -0.689 38.107 39.000 -0.341 0.000 1.031 94 F HN 0.029 nan 8.300 nan 0.000 0.500 95 T N 0.128 114.471 114.554 -0.352 0.000 2.720 95 T HA -0.248 4.104 4.350 0.002 0.000 0.268 95 T C 1.753 176.374 174.700 -0.131 0.000 1.037 95 T CA 1.530 63.426 62.100 -0.339 0.000 1.144 95 T CB -0.627 68.259 68.868 0.030 0.000 0.864 95 T HN 0.260 nan 8.240 nan 0.000 0.444 96 F N 2.349 122.207 119.950 -0.153 0.000 2.163 96 F HA -0.111 4.418 4.527 0.003 0.000 0.297 96 F C 2.618 178.341 175.800 -0.128 0.000 1.094 96 F CA 1.692 59.624 58.000 -0.112 0.000 1.290 96 F CB -0.745 38.202 39.000 -0.089 0.000 1.017 96 F HN 0.198 nan 8.300 nan 0.000 0.483 97 T N -1.866 112.595 114.554 -0.156 0.000 2.995 97 T HA -0.067 4.284 4.350 0.002 0.000 0.269 97 T C 1.890 176.450 174.700 -0.234 0.000 1.091 97 T CA 0.652 62.615 62.100 -0.229 0.000 1.128 97 T CB -0.403 68.384 68.868 -0.135 0.000 0.891 97 T HN 0.208 nan 8.240 nan 0.000 0.492 98 R N 0.951 121.304 120.500 -0.245 0.000 2.310 98 R HA 0.288 4.630 4.340 0.002 0.000 0.202 98 R C 1.650 177.847 176.300 -0.172 0.000 0.933 98 R CA 0.700 56.688 56.100 -0.187 0.000 1.054 98 R CB 0.208 30.369 30.300 -0.231 0.000 0.985 98 R HN 0.659 nan 8.270 nan 0.000 0.489 99 G N 0.393 109.045 108.800 -0.247 0.000 2.198 99 G HA2 -0.151 3.811 3.960 0.002 0.000 0.156 99 G HA3 -0.151 3.811 3.960 0.002 0.000 0.156 99 G C 0.025 174.824 174.900 -0.168 0.000 1.012 99 G CA -0.606 44.357 45.100 -0.228 0.000 0.692 99 G HN 0.081 nan 8.290 nan 0.000 0.492 100 L N 1.886 123.037 121.223 -0.120 0.000 2.421 100 L HA 0.639 4.981 4.340 0.002 0.000 0.263 100 L C 1.385 178.271 176.870 0.027 0.000 1.122 100 L CA -0.188 54.639 54.840 -0.021 0.000 0.804 100 L CB 1.343 43.430 42.059 0.046 0.000 1.150 100 L HN 0.393 nan 8.230 nan 0.000 0.457 101 S N 0.084 115.823 115.700 0.066 0.000 2.652 101 S HA 0.265 4.736 4.470 0.002 0.000 0.270 101 S C 0.890 175.594 174.600 0.174 0.000 1.243 101 S CA -0.923 57.352 58.200 0.126 0.000 0.999 101 S CB 1.734 64.958 63.200 0.040 0.000 0.973 101 S HN 0.317 nan 8.310 nan 0.000 0.544 102 V N 1.906 121.929 119.914 0.181 0.000 2.358 102 V HA -0.130 3.991 4.120 0.002 0.000 0.246 102 V C 2.916 179.053 176.094 0.073 0.000 1.047 102 V CA 1.843 64.195 62.300 0.085 0.000 1.035 102 V CB -1.050 30.770 31.823 -0.005 0.000 0.658 102 V HN 0.842 nan 8.190 nan 0.000 0.452 103 R N -0.048 120.488 120.500 0.059 0.000 2.112 103 R HA -0.255 4.086 4.340 0.002 0.000 0.242 103 R C 2.351 178.770 176.300 0.198 0.000 1.137 103 R CA 2.340 58.493 56.100 0.088 0.000 0.944 103 R CB -0.347 29.844 30.300 -0.181 0.000 0.857 103 R HN 0.621 nan 8.270 nan 0.000 0.435 104 E N -0.085 120.191 120.200 0.126 0.000 2.150 104 E HA -0.166 4.185 4.350 0.002 0.000 0.193 104 E C 2.020 178.700 176.600 0.133 0.000 0.985 104 E CA 1.035 57.527 56.400 0.153 0.000 0.814 104 E CB -0.034 29.729 29.700 0.104 0.000 0.752 104 E HN 0.370 nan 8.360 nan 0.000 0.466 105 I N 0.736 121.368 120.570 0.102 0.000 2.193 105 I HA -0.254 3.918 4.170 0.002 0.000 0.240 105 I C 2.279 178.402 176.117 0.009 0.000 1.084 105 I CA 0.907 62.240 61.300 0.055 0.000 1.365 105 I CB -0.123 37.899 38.000 0.038 0.000 1.064 105 I HN 0.092 nan 8.210 nan 0.000 0.410 106 L N 0.500 121.735 121.223 0.020 0.000 2.083 106 L HA -0.189 4.153 4.340 0.002 0.000 0.209 106 L C 2.763 179.652 176.870 0.031 0.000 1.083 106 L CA 1.285 56.127 54.840 0.004 0.000 0.752 106 L CB -0.762 41.310 42.059 0.023 0.000 0.899 106 L HN 0.256 nan 8.230 nan 0.000 0.433 107 A N -0.313 122.565 122.820 0.096 0.000 2.067 107 A HA -0.222 4.100 4.320 0.002 0.000 0.219 107 A C 2.155 179.759 177.584 0.033 0.000 1.158 107 A CA 1.669 53.731 52.037 0.041 0.000 0.661 107 A CB -0.317 18.759 19.000 0.127 0.000 0.801 107 A HN 0.373 nan 8.150 nan 0.000 0.452 108 E N 0.352 120.590 120.200 0.063 0.000 2.072 108 E HA -0.070 4.281 4.350 0.002 0.000 0.190 108 E C 1.802 178.432 176.600 0.050 0.000 0.982 108 E CA 1.062 57.503 56.400 0.068 0.000 0.803 108 E CB -0.406 29.353 29.700 0.098 0.000 0.755 108 E HN 0.589 nan 8.360 nan 0.000 0.453 109 L N 0.379 121.614 121.223 0.021 0.000 2.083 109 L HA -0.138 4.203 4.340 0.002 0.000 0.209 109 L C 2.390 179.268 176.870 0.013 0.000 1.083 109 L CA 1.746 56.597 54.840 0.018 0.000 0.752 109 L CB -0.835 41.202 42.059 -0.037 0.000 0.899 109 L HN 0.309 nan 8.230 nan 0.000 0.433 110 T N -3.400 111.147 114.554 -0.012 0.000 3.148 110 T HA 0.193 4.544 4.350 0.002 0.000 0.253 110 T C 1.317 175.994 174.700 -0.038 0.000 1.134 110 T CA 0.368 62.447 62.100 -0.036 0.000 1.051 110 T CB 0.173 69.005 68.868 -0.060 0.000 0.959 110 T HN 0.474 nan 8.240 nan 0.000 0.525 111 G N 2.058 110.850 108.800 -0.014 0.000 2.256 111 G HA2 -0.188 3.774 3.960 0.002 0.000 0.272 111 G HA3 -0.188 3.774 3.960 0.002 0.000 0.272 111 G C -0.148 174.735 174.900 -0.029 0.000 1.076 111 G CA -0.465 44.631 45.100 -0.007 0.000 0.882 111 G HN 0.608 nan 8.290 nan 0.000 0.497 112 R N -0.461 120.015 120.500 -0.041 0.000 2.828 112 R HA 0.526 4.868 4.340 0.002 0.000 0.264 112 R C 1.572 177.851 176.300 -0.035 0.000 1.022 112 R CA -0.607 55.450 56.100 -0.072 0.000 1.021 112 R CB 0.600 30.806 30.300 -0.157 0.000 1.163 112 R HN 0.455 nan 8.270 nan 0.000 0.494 113 K N -0.322 120.056 120.400 -0.037 0.000 2.288 113 K HA -0.010 4.311 4.320 0.002 0.000 0.201 113 K C 1.381 178.013 176.600 0.054 0.000 1.048 113 K CA 1.548 57.840 56.287 0.008 0.000 0.956 113 K CB -0.143 32.359 32.500 0.003 0.000 0.746 113 K HN 0.634 nan 8.250 nan 0.000 0.461 114 G N 1.638 110.472 108.800 0.057 0.000 2.776 114 G HA2 0.020 3.981 3.960 0.002 0.000 0.209 114 G HA3 0.020 3.981 3.960 0.002 0.000 0.209 114 G C 0.611 175.648 174.900 0.228 0.000 1.145 114 G CA 0.097 45.328 45.100 0.219 0.000 0.791 114 G HN 0.436 nan 8.290 nan 0.000 0.530 115 G N -0.614 108.262 108.800 0.127 0.000 2.614 115 G HA2 0.178 4.140 3.960 0.002 0.000 0.239 115 G HA3 0.178 4.140 3.960 0.002 0.000 0.239 115 G C 1.451 176.429 174.900 0.130 0.000 1.240 115 G CA 0.188 45.364 45.100 0.127 0.000 0.842 115 G HN 0.583 nan 8.290 nan 0.000 0.584 116 C N -0.135 119.244 119.300 0.133 0.000 2.409 116 C HA 0.253 4.714 4.460 0.002 0.000 0.288 116 C C 2.223 177.295 174.990 0.136 0.000 1.395 116 C CA 0.625 59.722 59.018 0.131 0.000 1.792 116 C CB -1.144 26.682 27.740 0.144 0.000 1.847 116 C HN 0.828 nan 8.230 nan 0.000 0.534 117 A N -0.738 122.167 122.820 0.142 0.000 2.594 117 A HA 0.394 4.715 4.320 0.002 0.000 0.287 117 A C 0.897 178.543 177.584 0.104 0.000 1.227 117 A CA -0.247 51.871 52.037 0.136 0.000 0.952 117 A CB -0.252 18.865 19.000 0.195 0.000 1.161 117 A HN 0.437 nan 8.150 nan 0.000 0.524 118 K N -0.942 119.515 120.400 0.095 0.000 3.016 118 K HA -0.249 4.073 4.320 0.002 0.000 0.262 118 K C 0.981 177.618 176.600 0.061 0.000 1.043 118 K CA 1.012 57.346 56.287 0.079 0.000 0.761 118 K CB -2.099 30.454 32.500 0.088 0.000 1.230 118 K HN 1.786 nan 8.250 nan 0.000 0.485 119 G N -0.093 108.749 108.800 0.069 0.000 2.162 119 G HA2 -0.349 3.612 3.960 0.002 0.000 0.260 119 G HA3 -0.349 3.612 3.960 0.002 0.000 0.260 119 G C 0.882 175.817 174.900 0.059 0.000 0.976 119 G CA 0.718 45.849 45.100 0.053 0.000 0.655 119 G HN 0.294 nan 8.290 nan 0.000 0.533 120 K N 0.091 120.537 120.400 0.077 0.000 2.228 120 K HA 0.084 4.406 4.320 0.002 0.000 0.202 120 K C 2.471 179.135 176.600 0.107 0.000 1.051 120 K CA 1.376 57.707 56.287 0.073 0.000 0.960 120 K CB -0.239 32.308 32.500 0.079 0.000 0.743 120 K HN 0.470 nan 8.250 nan 0.000 0.458 121 G N 0.097 108.994 108.800 0.162 0.000 2.651 121 G HA2 0.259 4.220 3.960 0.002 0.000 0.207 121 G HA3 0.259 4.220 3.960 0.002 0.000 0.207 121 G C 0.677 175.760 174.900 0.306 0.000 1.131 121 G CA 0.548 45.805 45.100 0.262 0.000 0.816 121 G HN 0.471 nan 8.290 nan 0.000 0.534 122 G N -0.125 108.803 108.800 0.214 0.000 2.645 122 G HA2 -0.217 3.745 3.960 0.002 0.000 0.239 122 G HA3 -0.217 3.745 3.960 0.002 0.000 0.239 122 G C 1.118 176.143 174.900 0.210 0.000 1.331 122 G CA 0.594 45.812 45.100 0.196 0.000 0.890 122 G HN 0.918 nan 8.290 nan 0.000 0.572 123 S N -0.807 115.030 115.700 0.227 0.000 2.370 123 S HA -0.104 4.368 4.470 0.002 0.000 0.226 123 S C 2.518 177.259 174.600 0.235 0.000 1.033 123 S CA 2.496 60.877 58.200 0.301 0.000 1.011 123 S CB -0.346 63.083 63.200 0.381 0.000 0.852 123 S HN 0.502 nan 8.310 nan 0.000 0.457 124 M N 0.164 119.802 119.600 0.064 0.000 2.558 124 M HA 0.093 4.574 4.480 0.002 0.000 0.255 124 M C -0.287 175.743 176.300 -0.450 0.000 1.113 124 M CA 0.640 55.806 55.300 -0.223 0.000 1.097 124 M CB 0.115 32.449 32.600 -0.443 0.000 1.426 124 M HN 0.218 nan 8.290 nan 0.000 0.488 125 H N 0.657 119.765 119.070 0.064 0.000 2.761 125 H HA 0.497 5.054 4.556 0.002 0.000 0.263 125 H C -0.972 174.293 175.328 -0.104 0.000 1.292 125 H CA -0.087 55.924 56.048 -0.062 0.000 1.540 125 H CB 0.316 30.173 29.762 0.158 0.000 1.569 125 H HN 0.204 nan 8.280 nan 0.000 0.510 126 M N 2.342 121.800 119.600 -0.238 0.000 2.395 126 M HA 0.425 4.906 4.480 0.002 0.000 0.307 126 M C -1.322 174.759 176.300 -0.365 0.000 1.091 126 M CA -0.791 54.466 55.300 -0.072 0.000 0.919 126 M CB 2.498 35.191 32.600 0.155 0.000 1.662 126 M HN 0.203 nan 8.290 nan 0.000 0.440 127 Y N 0.387 120.788 120.300 0.169 0.000 2.570 127 Y HA 0.903 5.454 4.550 0.002 0.000 0.345 127 Y C -0.159 175.848 175.900 0.179 0.000 1.014 127 Y CA -0.984 57.170 58.100 0.091 0.000 1.063 127 Y CB 2.111 40.556 38.460 -0.026 0.000 1.272 127 Y HN 0.790 nan 8.280 nan 0.000 0.477 128 A N 1.053 124.068 122.820 0.326 0.000 2.609 128 A HA 0.658 4.979 4.320 0.002 0.000 0.291 128 A C -1.368 176.257 177.584 0.067 0.000 1.096 128 A CA -1.217 50.940 52.037 0.199 0.000 0.684 128 A CB 1.341 20.469 19.000 0.213 0.000 1.282 128 A HN 0.610 nan 8.150 nan 0.000 0.412 129 K N 1.359 121.769 120.400 0.016 0.000 2.473 129 K HA 0.041 4.362 4.320 0.002 0.000 0.277 129 K C 0.162 176.730 176.600 -0.053 0.000 1.052 129 K CA 1.501 57.766 56.287 -0.037 0.000 1.114 129 K CB -0.532 31.956 32.500 -0.020 0.000 0.869 129 K HN 0.640 nan 8.250 nan 0.000 0.481 130 N N 1.658 120.270 118.700 -0.148 0.000 2.708 130 N HA -0.275 4.466 4.740 0.002 0.000 0.251 130 N C -1.210 174.328 175.510 0.048 0.000 1.123 130 N CA 1.377 54.380 53.050 -0.078 0.000 0.739 130 N CB -1.610 36.789 38.487 -0.145 0.000 1.113 130 N HN 0.460 nan 8.380 nan 0.000 0.561 131 F N 0.429 120.208 119.950 -0.285 0.000 2.553 131 F HA 0.413 4.941 4.527 0.002 0.000 0.335 131 F C -0.758 174.960 175.800 -0.137 0.000 1.148 131 F CA -1.192 56.760 58.000 -0.081 0.000 0.963 131 F CB 0.609 39.595 39.000 -0.024 0.000 1.217 131 F HN -0.007 nan 8.300 nan 0.000 0.441 132 Y N 4.794 124.795 120.300 -0.499 0.000 2.811 132 Y HA 0.547 5.098 4.550 0.002 0.000 0.330 132 Y C 1.024 176.606 175.900 -0.531 0.000 1.081 132 Y CA -0.391 57.542 58.100 -0.279 0.000 1.408 132 Y CB 0.079 38.485 38.460 -0.090 0.000 1.235 132 Y HN 0.895 nan 8.280 nan 0.000 0.529 133 G N -0.584 107.495 108.800 -1.201 0.000 2.756 133 G HA2 0.292 4.254 3.960 0.002 0.000 0.678 133 G HA3 0.292 4.254 3.960 0.002 0.000 0.678 133 G C 0.098 174.561 174.900 -0.727 0.000 1.349 133 G CA -0.306 44.188 45.100 -1.010 0.000 0.847 133 G HN 1.167 nan 8.290 nan 0.000 0.548 134 G N -0.432 108.168 108.800 -0.333 0.000 2.643 134 G HA2 0.053 4.014 3.960 0.002 0.000 0.280 134 G HA3 0.053 4.014 3.960 0.002 0.000 0.280 134 G C -0.354 174.414 174.900 -0.220 0.000 1.120 134 G CA 0.529 45.457 45.100 -0.286 0.000 1.165 134 G HN 1.435 nan 8.290 nan 0.000 0.540 135 N N -0.119 118.501 118.700 -0.134 0.000 2.430 135 N HA 0.509 5.251 4.740 0.002 0.000 0.290 135 N C 1.022 176.549 175.510 0.029 0.000 1.063 135 N CA -0.084 52.960 53.050 -0.009 0.000 0.883 135 N CB 1.886 40.365 38.487 -0.013 0.000 1.465 135 N HN 0.414 nan 8.380 nan 0.000 0.493 136 G N 1.099 109.946 108.800 0.079 0.000 2.939 136 G HA2 0.083 4.045 3.960 0.002 0.000 0.210 136 G HA3 0.083 4.045 3.960 0.002 0.000 0.210 136 G C 0.469 175.395 174.900 0.044 0.000 1.160 136 G CA 0.288 45.414 45.100 0.044 0.000 0.770 136 G HN 0.440 nan 8.290 nan 0.000 0.543 137 I N 2.153 122.766 120.570 0.072 0.000 2.312 137 I HA 0.239 4.410 4.170 0.002 0.000 0.290 137 I C 0.208 176.355 176.117 0.051 0.000 1.008 137 I CA -1.436 59.892 61.300 0.047 0.000 1.226 137 I CB 1.111 39.139 38.000 0.047 0.000 1.371 137 I HN -0.303 nan 8.210 nan 0.000 0.468 138 V N 6.766 126.710 119.914 0.051 0.000 2.540 138 V HA 0.278 4.399 4.120 0.002 0.000 0.297 138 V C 1.399 177.506 176.094 0.021 0.000 1.024 138 V CA 1.456 63.796 62.300 0.066 0.000 1.105 138 V CB 0.342 32.206 31.823 0.068 0.000 0.938 138 V HN 1.135 nan 8.190 nan 0.000 0.482 139 G N 4.357 113.160 108.800 0.004 0.000 2.253 139 G HA2 -0.265 3.697 3.960 0.002 0.000 0.251 139 G HA3 -0.265 3.697 3.960 0.002 0.000 0.251 139 G C 1.041 175.911 174.900 -0.052 0.000 0.998 139 G CA 0.481 45.548 45.100 -0.054 0.000 0.621 139 G HN 1.331 nan 8.290 nan 0.000 0.524 140 A N 0.585 123.395 122.820 -0.017 0.000 2.067 140 A HA 0.090 4.411 4.320 0.002 0.000 0.219 140 A C 2.228 179.804 177.584 -0.014 0.000 1.158 140 A CA 2.295 54.326 52.037 -0.010 0.000 0.661 140 A CB -0.306 18.703 19.000 0.014 0.000 0.801 140 A HN 0.964 nan 8.150 nan 0.000 0.452 141 Q N -0.077 119.712 119.800 -0.017 0.000 2.432 141 Q HA 0.011 4.352 4.340 0.002 0.000 0.205 141 Q C 1.579 177.564 176.000 -0.025 0.000 0.945 141 Q CA 1.413 57.201 55.803 -0.025 0.000 0.924 141 Q CB -0.773 27.940 28.738 -0.041 0.000 1.016 141 Q HN 0.363 nan 8.270 nan 0.000 0.503 142 V N 2.057 121.958 119.914 -0.022 0.000 2.283 142 V HA -0.115 4.006 4.120 0.002 0.000 0.243 142 V C -0.546 175.566 176.094 0.029 0.000 1.039 142 V CA 1.695 64.001 62.300 0.010 0.000 1.016 142 V CB -1.488 30.285 31.823 -0.084 0.000 0.650 142 V HN 0.260 nan 8.190 nan 0.000 0.449 143 P HA -0.112 nan 4.420 nan 0.000 0.218 143 P C 1.897 179.193 177.300 -0.006 0.000 1.149 143 P CA 1.341 64.449 63.100 0.013 0.000 0.817 143 P CB -0.044 31.652 31.700 -0.006 0.000 0.785 144 L N -1.240 119.963 121.223 -0.032 0.000 2.017 144 L HA -0.110 4.231 4.340 0.002 0.000 0.208 144 L C 2.662 179.452 176.870 -0.133 0.000 1.073 144 L CA 1.920 56.716 54.840 -0.073 0.000 0.745 144 L CB -1.759 40.261 42.059 -0.066 0.000 0.894 144 L HN 0.080 nan 8.230 nan 0.000 0.432 145 G N -0.190 108.536 108.800 -0.124 0.000 2.446 145 G HA2 -0.292 3.670 3.960 0.002 0.000 0.217 145 G HA3 -0.292 3.670 3.960 0.002 0.000 0.217 145 G C 1.774 176.572 174.900 -0.169 0.000 1.168 145 G CA 0.903 45.900 45.100 -0.173 0.000 0.771 145 G HN 0.476 nan 8.290 nan 0.000 0.551 146 A N 0.735 123.497 122.820 -0.096 0.000 1.978 146 A HA 0.130 4.452 4.320 0.002 0.000 0.220 146 A C 2.672 180.252 177.584 -0.006 0.000 1.170 146 A CA 2.139 54.158 52.037 -0.029 0.000 0.636 146 A CB -0.927 18.147 19.000 0.122 0.000 0.810 146 A HN 0.552 nan 8.150 nan 0.000 0.448 147 G N -0.168 108.611 108.800 -0.036 0.000 2.403 147 G HA2 -0.098 3.863 3.960 0.002 0.000 0.216 147 G HA3 -0.098 3.863 3.960 0.002 0.000 0.216 147 G C 1.485 176.299 174.900 -0.144 0.000 1.154 147 G CA 1.002 46.068 45.100 -0.057 0.000 0.784 147 G HN 0.481 nan 8.290 nan 0.000 0.538 148 I N 1.441 121.869 120.570 -0.236 0.000 2.226 148 I HA -0.131 4.041 4.170 0.002 0.000 0.245 148 I C 3.251 179.209 176.117 -0.265 0.000 1.100 148 I CA 0.962 62.050 61.300 -0.353 0.000 1.374 148 I CB -0.149 37.503 38.000 -0.580 0.000 1.057 148 I HN 0.218 nan 8.210 nan 0.000 0.413 149 A N 0.760 123.475 122.820 -0.176 0.000 1.902 149 A HA -0.213 4.109 4.320 0.002 0.000 0.217 149 A C 2.373 179.932 177.584 -0.040 0.000 1.181 149 A CA 1.497 53.475 52.037 -0.098 0.000 0.623 149 A CB -0.919 18.035 19.000 -0.077 0.000 0.818 149 A HN 0.446 nan 8.150 nan 0.000 0.443 150 L N -0.528 120.688 121.223 -0.012 0.000 2.013 150 L HA -0.240 4.101 4.340 0.002 0.000 0.212 150 L C 2.799 179.663 176.870 -0.011 0.000 1.073 150 L CA 1.865 56.718 54.840 0.021 0.000 0.753 150 L CB -0.338 41.735 42.059 0.024 0.000 0.890 150 L HN 0.396 nan 8.230 nan 0.000 0.432 151 A N -1.250 121.513 122.820 -0.094 0.000 1.933 151 A HA -0.235 4.087 4.320 0.002 0.000 0.218 151 A C 2.322 179.884 177.584 -0.036 0.000 1.175 151 A CA 1.715 53.687 52.037 -0.109 0.000 0.628 151 A CB -1.350 17.537 19.000 -0.187 0.000 0.814 151 A HN 0.674 nan 8.150 nan 0.000 0.444 152 C N -0.758 118.497 119.300 -0.076 0.000 2.429 152 C HA -0.079 4.382 4.460 0.002 0.000 0.277 152 C C 2.688 177.701 174.990 0.039 0.000 1.262 152 C CA 1.376 60.382 59.018 -0.020 0.000 1.733 152 C CB -0.989 26.739 27.740 -0.021 0.000 2.010 152 C HN 0.734 nan 8.230 nan 0.000 0.483 153 K N -0.459 119.969 120.400 0.046 0.000 2.026 153 K HA -0.211 4.111 4.320 0.002 0.000 0.208 153 K C 2.054 178.702 176.600 0.079 0.000 1.048 153 K CA 1.641 57.962 56.287 0.056 0.000 0.929 153 K CB -0.454 32.083 32.500 0.061 0.000 0.713 153 K HN 0.579 nan 8.250 nan 0.000 0.439 154 Y N 1.655 121.928 120.300 -0.045 0.000 2.165 154 Y HA -0.223 4.328 4.550 0.002 0.000 0.286 154 Y C 1.747 177.626 175.900 -0.035 0.000 1.155 154 Y CA 1.885 59.954 58.100 -0.051 0.000 1.164 154 Y CB 0.023 38.445 38.460 -0.064 0.000 0.978 154 Y HN 0.237 nan 8.280 nan 0.000 0.513 155 N N -0.600 118.222 118.700 0.203 0.000 2.446 155 N HA 0.034 4.775 4.740 0.002 0.000 0.179 155 N C 1.401 176.948 175.510 0.063 0.000 1.054 155 N CA 1.167 54.296 53.050 0.132 0.000 0.905 155 N CB -0.110 38.443 38.487 0.110 0.000 0.973 155 N HN 0.457 nan 8.380 nan 0.000 0.448 156 G N 1.214 110.042 108.800 0.046 0.000 2.160 156 G HA2 -0.263 3.699 3.960 0.002 0.000 0.251 156 G HA3 -0.263 3.699 3.960 0.002 0.000 0.251 156 G C 0.613 175.530 174.900 0.029 0.000 1.008 156 G CA 0.282 45.395 45.100 0.021 0.000 0.724 156 G HN 0.246 nan 8.290 nan 0.000 0.514 157 K N 0.753 121.180 120.400 0.046 0.000 2.397 157 K HA 0.211 4.532 4.320 0.002 0.000 0.202 157 K C 0.779 177.409 176.600 0.050 0.000 1.022 157 K CA 0.252 56.568 56.287 0.049 0.000 1.141 157 K CB 0.249 32.787 32.500 0.064 0.000 0.857 157 K HN 0.462 nan 8.250 nan 0.000 0.514 158 D N 1.106 121.532 120.400 0.044 0.000 3.012 158 D HA -0.166 4.475 4.640 0.002 0.000 0.222 158 D C -0.505 175.830 176.300 0.058 0.000 1.167 158 D CA 0.950 54.974 54.000 0.040 0.000 0.854 158 D CB -0.917 39.899 40.800 0.026 0.000 1.107 158 D HN 0.459 nan 8.370 nan 0.000 0.421 159 E N 0.003 120.256 120.200 0.088 0.000 2.349 159 E HA 0.410 4.761 4.350 0.002 0.000 0.265 159 E C 0.683 177.358 176.600 0.125 0.000 1.064 159 E CA -0.605 55.875 56.400 0.133 0.000 0.886 159 E CB 1.752 31.594 29.700 0.236 0.000 1.036 159 E HN 0.169 nan 8.360 nan 0.000 0.413 160 V N -1.331 118.668 119.914 0.141 0.000 3.046 160 V HA 0.624 4.746 4.120 0.002 0.000 0.316 160 V C -0.763 175.418 176.094 0.144 0.000 1.104 160 V CA -1.013 61.349 62.300 0.103 0.000 1.006 160 V CB 1.802 33.666 31.823 0.069 0.000 1.058 160 V HN 0.847 nan 8.190 nan 0.000 0.440 161 C N 3.620 122.956 119.300 0.059 0.000 2.408 161 C HA 0.810 5.272 4.460 0.002 0.000 0.321 161 C C -0.676 174.301 174.990 -0.021 0.000 1.245 161 C CA -0.388 58.657 59.018 0.045 0.000 1.523 161 C CB 0.162 27.867 27.740 -0.058 0.000 2.178 161 C HN 0.893 nan 8.230 nan 0.000 0.488 162 L N 5.215 126.445 121.223 0.012 0.000 2.282 162 L HA 0.511 4.852 4.340 0.002 0.000 0.288 162 L C 0.536 177.374 176.870 -0.053 0.000 1.033 162 L CA 0.667 55.495 54.840 -0.019 0.000 0.807 162 L CB 1.757 43.830 42.059 0.022 0.000 1.209 162 L HN 0.708 nan 8.230 nan 0.000 0.423 163 T N 4.795 119.301 114.554 -0.080 0.000 2.864 163 T HA 0.595 4.946 4.350 0.002 0.000 0.310 163 T C -0.457 174.268 174.700 0.041 0.000 1.040 163 T CA -0.394 61.673 62.100 -0.055 0.000 0.977 163 T CB 0.490 69.271 68.868 -0.144 0.000 0.976 163 T HN 0.060 nan 8.240 nan 0.000 0.459 164 L N 4.547 125.748 121.223 -0.036 0.000 2.322 164 L HA 0.698 5.040 4.340 0.002 0.000 0.279 164 L C -0.501 176.365 176.870 -0.006 0.000 1.036 164 L CA -0.790 53.990 54.840 -0.101 0.000 0.807 164 L CB 0.653 42.560 42.059 -0.254 0.000 1.226 164 L HN 0.664 nan 8.230 nan 0.000 0.433 165 Y N -0.233 120.016 120.300 -0.086 0.000 2.571 165 Y HA 0.873 5.424 4.550 0.002 0.000 0.341 165 Y C 0.113 175.944 175.900 -0.115 0.000 1.076 165 Y CA -1.436 56.602 58.100 -0.103 0.000 1.029 165 Y CB 0.864 39.286 38.460 -0.064 0.000 1.308 165 Y HN 0.624 nan 8.280 nan 0.000 0.461 166 G N 0.668 109.444 108.800 -0.041 0.000 2.588 166 G HA2 0.199 4.161 3.960 0.002 0.000 0.281 166 G HA3 0.199 4.161 3.960 0.002 0.000 0.281 166 G C 0.304 175.138 174.900 -0.110 0.000 1.236 166 G CA -0.139 44.889 45.100 -0.121 0.000 0.969 166 G HN 0.908 nan 8.290 nan 0.000 0.504 167 D N -0.474 119.769 120.400 -0.263 0.000 2.123 167 D HA -0.130 4.512 4.640 0.002 0.000 0.196 167 D C 2.189 178.426 176.300 -0.105 0.000 0.992 167 D CA 1.424 55.148 54.000 -0.461 0.000 0.833 167 D CB -0.728 39.724 40.800 -0.579 0.000 0.954 167 D HN 0.469 nan 8.370 nan 0.000 0.455 168 G N 1.236 110.021 108.800 -0.025 0.000 2.421 168 G HA2 -0.134 3.828 3.960 0.002 0.000 0.216 168 G HA3 -0.134 3.828 3.960 0.002 0.000 0.216 168 G C 1.915 176.859 174.900 0.075 0.000 1.171 168 G CA 1.568 46.691 45.100 0.038 0.000 0.775 168 G HN 0.488 nan 8.290 nan 0.000 0.543 169 A N 1.170 124.042 122.820 0.086 0.000 2.024 169 A HA 0.202 4.523 4.320 0.002 0.000 0.220 169 A C 2.711 180.343 177.584 0.080 0.000 1.164 169 A CA 2.106 54.197 52.037 0.089 0.000 0.643 169 A CB -0.643 18.433 19.000 0.126 0.000 0.806 169 A HN 0.875 nan 8.150 nan 0.000 0.451 170 A N 0.008 122.943 122.820 0.192 0.000 2.131 170 A HA -0.137 4.184 4.320 0.002 0.000 0.220 170 A C 1.493 179.209 177.584 0.221 0.000 1.158 170 A CA 1.424 53.596 52.037 0.225 0.000 0.665 170 A CB -0.428 18.883 19.000 0.520 0.000 0.795 170 A HN 0.562 nan 8.150 nan 0.000 0.460 171 N N 0.299 119.122 118.700 0.205 0.000 2.268 171 N HA 0.024 4.765 4.740 0.002 0.000 0.204 171 N C -0.241 175.358 175.510 0.150 0.000 1.124 171 N CA 0.126 53.303 53.050 0.212 0.000 0.838 171 N CB 0.208 38.774 38.487 0.131 0.000 0.994 171 N HN 0.483 nan 8.380 nan 0.000 0.489 172 Q N 0.175 120.030 119.800 0.091 0.000 2.293 172 Q HA 0.142 4.483 4.340 0.002 0.000 0.263 172 Q C 1.301 177.360 176.000 0.098 0.000 1.002 172 Q CA -0.118 55.706 55.803 0.037 0.000 0.910 172 Q CB 1.180 29.889 28.738 -0.049 0.000 1.185 172 Q HN 0.260 nan 8.270 nan 0.000 0.401 173 G N 3.401 112.252 108.800 0.085 0.000 2.505 173 G HA2 -0.359 3.603 3.960 0.002 0.000 0.220 173 G HA3 -0.359 3.603 3.960 0.002 0.000 0.220 173 G C 1.168 176.097 174.900 0.048 0.000 1.145 173 G CA 1.227 46.388 45.100 0.102 0.000 0.761 173 G HN 0.772 nan 8.290 nan 0.000 0.571 174 Q N -0.043 119.734 119.800 -0.039 0.000 2.291 174 Q HA -0.001 4.341 4.340 0.002 0.000 0.206 174 Q C 2.415 178.272 176.000 -0.238 0.000 0.976 174 Q CA 1.086 56.832 55.803 -0.095 0.000 0.875 174 Q CB -0.429 28.264 28.738 -0.076 0.000 0.927 174 Q HN 0.537 nan 8.270 nan 0.000 0.450 175 I N 0.159 120.493 120.570 -0.393 0.000 2.226 175 I HA -0.224 3.947 4.170 0.002 0.000 0.245 175 I C 1.734 177.086 176.117 -1.275 0.000 1.100 175 I CA 1.262 62.041 61.300 -0.869 0.000 1.374 175 I CB -0.256 37.076 38.000 -1.114 0.000 1.057 175 I HN 0.117 nan 8.210 nan 0.000 0.413 176 F N 1.079 120.630 119.950 -0.665 0.000 2.234 176 F HA -0.145 4.384 4.527 0.003 0.000 0.299 176 F C 2.486 178.162 175.800 -0.206 0.000 1.087 176 F CA 1.146 58.906 58.000 -0.400 0.000 1.340 176 F CB -0.445 38.466 39.000 -0.149 0.000 1.031 176 F HN 0.057 nan 8.300 nan 0.000 0.500 177 E N 0.272 120.437 120.200 -0.058 0.000 2.047 177 E HA -0.185 4.167 4.350 0.002 0.000 0.191 177 E C 2.478 179.032 176.600 -0.077 0.000 0.987 177 E CA 0.999 57.377 56.400 -0.036 0.000 0.799 177 E CB -0.358 29.322 29.700 -0.034 0.000 0.752 177 E HN 0.369 nan 8.360 nan 0.000 0.449 178 A N 0.947 123.672 122.820 -0.158 0.000 1.902 178 A HA -0.205 4.117 4.320 0.002 0.000 0.217 178 A C 1.897 179.490 177.584 0.015 0.000 1.181 178 A CA 1.321 53.325 52.037 -0.056 0.000 0.623 178 A CB -0.783 18.210 19.000 -0.012 0.000 0.818 178 A HN 0.229 nan 8.150 nan 0.000 0.443 179 Y N 0.177 120.299 120.300 -0.297 0.000 2.128 179 Y HA -0.238 4.314 4.550 0.002 0.000 0.284 179 Y C 2.416 178.379 175.900 0.106 0.000 1.154 179 Y CA 1.158 59.063 58.100 -0.325 0.000 1.149 179 Y CB -1.280 36.916 38.460 -0.440 0.000 0.976 179 Y HN 0.544 nan 8.280 nan 0.000 0.505 180 N N -0.075 118.828 118.700 0.338 0.000 2.043 180 N HA -0.201 4.540 4.740 0.002 0.000 0.193 180 N C 1.731 177.171 175.510 -0.116 0.000 1.037 180 N CA 1.879 55.040 53.050 0.185 0.000 0.851 180 N CB -0.342 38.190 38.487 0.075 0.000 1.027 180 N HN 0.285 nan 8.380 nan 0.000 0.422 181 M N -0.537 118.923 119.600 -0.233 0.000 2.175 181 M HA -0.006 4.476 4.480 0.002 0.000 0.264 181 M C 2.156 178.191 176.300 -0.441 0.000 1.063 181 M CA 1.363 56.256 55.300 -0.679 0.000 1.119 181 M CB -0.193 31.933 32.600 -0.790 0.000 1.377 181 M HN 0.324 nan 8.290 nan 0.000 0.415 182 A N 0.406 123.238 122.820 0.020 0.000 1.933 182 A HA -0.069 4.252 4.320 0.002 0.000 0.218 182 A C 2.343 180.049 177.584 0.203 0.000 1.175 182 A CA 1.901 54.077 52.037 0.231 0.000 0.628 182 A CB -0.884 18.419 19.000 0.504 0.000 0.814 182 A HN 0.489 nan 8.150 nan 0.000 0.444 183 A N -0.573 122.363 122.820 0.193 0.000 1.877 183 A HA -0.027 4.294 4.320 0.002 0.000 0.216 183 A C 2.115 179.715 177.584 0.028 0.000 1.186 183 A CA 1.672 53.810 52.037 0.168 0.000 0.620 183 A CB -0.664 18.504 19.000 0.280 0.000 0.822 183 A HN 0.585 nan 8.150 nan 0.000 0.443 184 L N -1.586 119.551 121.223 -0.142 0.000 2.042 184 L HA -0.134 4.207 4.340 0.002 0.000 0.210 184 L C 1.702 178.574 176.870 0.004 0.000 1.076 184 L CA 1.636 56.349 54.840 -0.212 0.000 0.749 184 L CB -0.398 41.347 42.059 -0.523 0.000 0.893 184 L HN 0.640 nan 8.230 nan 0.000 0.432 185 W N -0.148 121.188 121.300 0.061 0.000 3.220 185 W HA 0.253 4.914 4.660 0.002 0.000 0.328 185 W C 0.570 177.122 176.519 0.055 0.000 1.205 185 W CA -0.533 56.843 57.345 0.052 0.000 1.773 185 W CB -0.716 28.778 29.460 0.057 0.000 1.086 185 W HN 0.103 nan 8.180 nan 0.000 0.622 186 K N 0.546 121.089 120.400 0.238 0.000 3.150 186 K HA -0.211 4.110 4.320 0.002 0.000 0.267 186 K C 0.015 176.718 176.600 0.171 0.000 1.028 186 K CA 0.259 56.648 56.287 0.170 0.000 0.753 186 K CB -2.041 30.527 32.500 0.113 0.000 1.288 186 K HN 0.138 nan 8.250 nan 0.000 0.473 187 L N 1.561 122.912 121.223 0.212 0.000 2.426 187 L HA 0.121 4.462 4.340 0.002 0.000 0.271 187 L C -1.038 175.898 176.870 0.110 0.000 1.169 187 L CA -1.653 53.289 54.840 0.169 0.000 0.836 187 L CB 0.089 42.263 42.059 0.193 0.000 1.112 187 L HN -0.015 nan 8.230 nan 0.000 0.465 188 P HA 0.022 nan 4.420 nan 0.000 0.225 188 P C -0.429 176.870 177.300 -0.002 0.000 1.768 188 P CA -0.130 62.997 63.100 0.046 0.000 0.943 188 P CB -0.156 31.567 31.700 0.038 0.000 1.936 189 C N 2.832 122.104 119.300 -0.047 0.000 2.281 189 C HA 0.494 4.955 4.460 0.002 0.000 0.325 189 C C 0.292 175.137 174.990 -0.242 0.000 1.282 189 C CA -0.881 57.995 59.018 -0.237 0.000 1.640 189 C CB -0.811 26.648 27.740 -0.468 0.000 2.288 189 C HN 0.299 nan 8.230 nan 0.000 0.507 190 I N 7.037 127.494 120.570 -0.189 0.000 2.291 190 I HA 0.277 4.449 4.170 0.002 0.000 0.290 190 I C -0.510 175.533 176.117 -0.123 0.000 1.050 190 I CA -0.047 61.208 61.300 -0.074 0.000 1.245 190 I CB 0.261 38.266 38.000 0.009 0.000 1.405 190 I HN 0.491 nan 8.210 nan 0.000 0.478 191 F N 7.074 127.105 119.950 0.136 0.000 2.467 191 F HA 0.377 4.906 4.527 0.003 0.000 0.362 191 F C 0.418 176.288 175.800 0.117 0.000 1.090 191 F CA -0.053 58.079 58.000 0.220 0.000 1.202 191 F CB 0.442 39.657 39.000 0.358 0.000 1.113 191 F HN 0.252 nan 8.300 nan 0.000 0.541 192 I N 3.921 124.572 120.570 0.136 0.000 2.439 192 I HA 0.212 4.384 4.170 0.002 0.000 0.285 192 I C -0.969 174.840 176.117 -0.513 0.000 1.021 192 I CA -0.568 60.669 61.300 -0.105 0.000 1.091 192 I CB 1.686 39.642 38.000 -0.074 0.000 1.242 192 I HN 0.542 nan 8.210 nan 0.000 0.439 193 C N 6.694 125.690 119.300 -0.508 0.000 2.265 193 C HA 0.334 4.796 4.460 0.002 0.000 0.332 193 C C 0.389 175.136 174.990 -0.405 0.000 1.248 193 C CA -0.363 58.195 59.018 -0.766 0.000 1.727 193 C CB -0.265 27.189 27.740 -0.476 0.000 2.348 193 C HN 0.727 nan 8.230 nan 0.000 0.519 194 E N 4.271 124.245 120.200 -0.377 0.000 1.996 194 E HA 0.082 4.434 4.350 0.002 0.000 0.280 194 E C -0.395 176.065 176.600 -0.234 0.000 1.092 194 E CA 0.021 56.291 56.400 -0.218 0.000 0.862 194 E CB 0.384 29.992 29.700 -0.152 0.000 1.066 194 E HN 0.616 nan 8.360 nan 0.000 0.396 195 N N 3.278 121.849 118.700 -0.215 0.000 2.462 195 N HA 0.021 4.762 4.740 0.002 0.000 0.242 195 N C -0.331 175.095 175.510 -0.140 0.000 1.010 195 N CA -0.453 52.450 53.050 -0.246 0.000 0.939 195 N CB 0.362 38.703 38.487 -0.243 0.000 1.127 195 N HN 0.292 nan 8.380 nan 0.000 0.509 196 N N 2.988 121.604 118.700 -0.140 0.000 2.238 196 N HA 0.188 4.929 4.740 0.002 0.000 0.222 196 N C -0.013 175.400 175.510 -0.163 0.000 1.133 196 N CA -0.298 52.683 53.050 -0.114 0.000 0.854 196 N CB 0.171 38.588 38.487 -0.116 0.000 1.041 196 N HN 0.601 nan 8.380 nan 0.000 0.510 197 R N -2.369 118.001 120.500 -0.216 0.000 3.603 197 R HA -0.197 4.144 4.340 0.002 0.000 0.479 197 R C -1.113 174.719 176.300 -0.779 0.000 0.745 197 R CA 1.312 57.140 56.100 -0.452 0.000 1.476 197 R CB -1.710 28.281 30.300 -0.515 0.000 2.147 197 R HN 0.352 nan 8.270 nan 0.000 0.447 198 Y N -0.503 119.764 120.300 -0.055 0.000 2.470 198 Y HA 0.547 5.098 4.550 0.002 0.000 0.341 198 Y C 0.569 176.412 175.900 -0.094 0.000 1.021 198 Y CA -0.554 57.500 58.100 -0.078 0.000 1.025 198 Y CB 2.261 40.674 38.460 -0.079 0.000 1.266 198 Y HN 0.101 nan 8.280 nan 0.000 0.448 199 G N 3.408 112.218 108.800 0.017 0.000 2.547 199 G HA2 0.492 4.454 3.960 0.002 0.000 0.327 199 G HA3 0.492 4.454 3.960 0.002 0.000 0.327 199 G C 0.187 174.997 174.900 -0.150 0.000 1.118 199 G CA -0.164 44.916 45.100 -0.033 0.000 1.022 199 G HN 0.892 nan 8.290 nan 0.000 0.464 200 M N 1.919 121.369 119.600 -0.250 0.000 7.319 200 M HA -0.259 4.222 4.480 0.002 0.000 0.288 200 M C 1.628 177.644 176.300 -0.474 0.000 0.480 200 M CA 2.681 57.683 55.300 -0.496 0.000 1.311 200 M CB -0.996 31.234 32.600 -0.617 0.000 0.421 200 M HN 0.670 nan 8.290 nan 0.000 0.495 201 G N -0.059 108.433 108.800 -0.512 0.000 3.126 201 G HA2 0.351 4.312 3.960 0.002 0.000 0.224 201 G HA3 0.351 4.312 3.960 0.002 0.000 0.224 201 G C -0.228 174.374 174.900 -0.498 0.000 1.142 201 G CA 0.688 45.258 45.100 -0.883 0.000 0.759 201 G HN 0.553 nan 8.290 nan 0.000 0.550 202 T N 1.827 116.249 114.554 -0.221 0.000 2.770 202 T HA 0.446 4.797 4.350 0.002 0.000 0.297 202 T C 0.585 175.316 174.700 0.052 0.000 0.997 202 T CA -0.394 61.678 62.100 -0.046 0.000 0.949 202 T CB 1.317 70.162 68.868 -0.039 0.000 0.941 202 T HN 0.310 nan 8.240 nan 0.000 0.457 203 S N 2.524 118.314 115.700 0.150 0.000 2.559 203 S HA 0.008 4.480 4.470 0.002 0.000 0.282 203 S C 2.053 176.648 174.600 -0.009 0.000 1.336 203 S CA -0.269 57.950 58.200 0.033 0.000 1.037 203 S CB 0.334 63.588 63.200 0.090 0.000 0.853 203 S HN 0.725 nan 8.310 nan 0.000 0.523 204 V N -0.047 119.834 119.914 -0.055 0.000 2.370 204 V HA -0.219 3.903 4.120 0.002 0.000 0.252 204 V C 2.093 178.226 176.094 0.065 0.000 1.068 204 V CA 2.249 64.594 62.300 0.075 0.000 1.061 204 V CB -1.516 30.400 31.823 0.155 0.000 0.656 204 V HN 0.870 nan 8.190 nan 0.000 0.455 205 E N 0.453 120.669 120.200 0.028 0.000 2.150 205 E HA -0.049 4.302 4.350 0.002 0.000 0.193 205 E C 2.385 178.999 176.600 0.023 0.000 0.985 205 E CA 1.144 57.556 56.400 0.020 0.000 0.814 205 E CB -0.300 29.414 29.700 0.023 0.000 0.752 205 E HN 0.616 nan 8.360 nan 0.000 0.466 206 R N -0.497 120.023 120.500 0.033 0.000 2.276 206 R HA 0.241 4.582 4.340 0.002 0.000 0.196 206 R C 1.492 177.808 176.300 0.026 0.000 0.961 206 R CA 0.792 56.910 56.100 0.031 0.000 1.024 206 R CB 0.411 30.736 30.300 0.041 0.000 0.940 206 R HN 0.112 nan 8.270 nan 0.000 0.480 207 A N 0.630 123.472 122.820 0.037 0.000 2.070 207 A HA 0.419 4.740 4.320 0.002 0.000 0.202 207 A C 0.727 178.339 177.584 0.046 0.000 1.277 207 A CA 0.249 52.312 52.037 0.043 0.000 0.872 207 A CB 0.588 19.624 19.000 0.060 0.000 0.933 207 A HN 0.172 nan 8.150 nan 0.000 0.475 208 A N -0.459 122.389 122.820 0.046 0.000 2.304 208 A HA 0.675 4.997 4.320 0.002 0.000 0.314 208 A C 1.030 178.587 177.584 -0.046 0.000 1.187 208 A CA 0.160 52.201 52.037 0.007 0.000 0.810 208 A CB 0.912 19.905 19.000 -0.012 0.000 1.183 208 A HN 0.982 nan 8.150 nan 0.000 0.487 209 A N 1.961 124.746 122.820 -0.058 0.000 1.908 209 A HA 0.102 4.423 4.320 0.002 0.000 0.218 209 A C 1.514 179.041 177.584 -0.095 0.000 1.181 209 A CA 1.992 53.989 52.037 -0.067 0.000 0.627 209 A CB -0.335 18.625 19.000 -0.068 0.000 0.818 209 A HN 1.462 nan 8.150 nan 0.000 0.445 210 S N -0.646 114.971 115.700 -0.139 0.000 2.449 210 S HA 0.390 4.861 4.470 0.002 0.000 0.310 210 S C 0.594 174.995 174.600 -0.333 0.000 1.096 210 S CA 0.167 58.252 58.200 -0.192 0.000 1.095 210 S CB 1.115 64.197 63.200 -0.196 0.000 1.007 210 S HN 0.562 nan 8.310 nan 0.000 0.474 211 T N 0.507 114.881 114.554 -0.300 0.000 3.206 211 T HA 0.264 4.615 4.350 0.002 0.000 0.253 211 T C -0.408 174.068 174.700 -0.373 0.000 1.042 211 T CA -0.408 61.432 62.100 -0.433 0.000 0.931 211 T CB -0.339 68.466 68.868 -0.105 0.000 1.029 211 T HN 0.497 nan 8.240 nan 0.000 0.564 212 D N 1.842 122.048 120.400 -0.324 0.000 2.563 212 D HA 0.211 4.853 4.640 0.002 0.000 0.222 212 D C 0.284 176.438 176.300 -0.244 0.000 1.145 212 D CA -0.392 53.505 54.000 -0.171 0.000 1.001 212 D CB 0.123 40.749 40.800 -0.290 0.000 1.049 212 D HN 0.339 nan 8.370 nan 0.000 0.515 213 Y N 0.351 120.694 120.300 0.072 0.000 2.207 213 Y HA -0.308 4.244 4.550 0.002 0.000 0.287 213 Y C 2.212 178.143 175.900 0.050 0.000 1.156 213 Y CA 1.099 59.242 58.100 0.071 0.000 1.182 213 Y CB -0.746 37.771 38.460 0.094 0.000 0.979 213 Y HN 0.465 nan 8.280 nan 0.000 0.521 214 Y N -0.287 120.041 120.300 0.046 0.000 2.574 214 Y HA 0.008 4.559 4.550 0.002 0.000 0.294 214 Y C 1.262 177.067 175.900 -0.159 0.000 1.142 214 Y CA 0.390 58.475 58.100 -0.024 0.000 1.314 214 Y CB -0.801 37.653 38.460 -0.009 0.000 0.991 214 Y HN -0.037 nan 8.280 nan 0.000 0.555 215 K N 0.158 120.139 120.400 -0.699 0.000 2.358 215 K HA 0.180 4.502 4.320 0.002 0.000 0.197 215 K C 1.459 177.691 176.600 -0.614 0.000 1.025 215 K CA -0.164 55.523 56.287 -1.000 0.000 1.104 215 K CB 0.260 32.040 32.500 -1.200 0.000 0.855 215 K HN 0.195 nan 8.250 nan 0.000 0.531 216 R N 0.454 120.748 120.500 -0.343 0.000 2.189 216 R HA -0.014 4.327 4.340 0.002 0.000 0.218 216 R C 2.078 178.227 176.300 -0.252 0.000 1.074 216 R CA 0.921 56.939 56.100 -0.136 0.000 0.991 216 R CB -0.541 29.823 30.300 0.106 0.000 0.883 216 R HN 0.260 nan 8.270 nan 0.000 0.457 217 G N 1.071 109.468 108.800 -0.672 0.000 2.498 217 G HA2 -0.302 3.660 3.960 0.002 0.000 0.219 217 G HA3 -0.302 3.660 3.960 0.002 0.000 0.219 217 G C 0.485 174.829 174.900 -0.926 0.000 1.119 217 G CA 1.055 45.408 45.100 -1.244 0.000 0.766 217 G HN 0.355 nan 8.290 nan 0.000 0.552 218 D N 0.013 120.112 120.400 -0.503 0.000 4.516 218 D HA -0.307 4.335 4.640 0.002 0.000 0.194 218 D C 1.504 177.714 176.300 -0.150 0.000 0.740 218 D CA 2.395 56.227 54.000 -0.281 0.000 1.703 218 D CB -1.771 38.866 40.800 -0.272 0.000 1.032 218 D HN 0.585 nan 8.370 nan 0.000 0.438 219 F N 0.722 120.685 119.950 0.022 0.000 2.558 219 F HA 0.383 4.911 4.527 0.002 0.000 0.298 219 F C 1.279 177.075 175.800 -0.008 0.000 1.119 219 F CA -0.125 57.879 58.000 0.006 0.000 1.451 219 F CB -0.492 38.508 39.000 0.000 0.000 1.091 219 F HN 0.066 nan 8.300 nan 0.000 0.563 220 I N 3.526 123.900 120.570 -0.328 0.000 2.416 220 I HA 0.210 4.382 4.170 0.002 0.000 0.288 220 I C -2.082 174.006 176.117 -0.049 0.000 1.051 220 I CA -2.027 59.192 61.300 -0.135 0.000 1.375 220 I CB 0.541 38.355 38.000 -0.310 0.000 1.407 220 I HN -0.199 nan 8.210 nan 0.000 0.516 221 P HA 0.199 nan 4.420 nan 0.000 0.270 221 P C -0.173 177.157 177.300 0.051 0.000 1.223 221 P CA -0.146 62.952 63.100 -0.004 0.000 0.785 221 P CB 0.717 32.377 31.700 -0.067 0.000 0.923 222 G N 0.393 109.281 108.800 0.147 0.000 2.704 222 G HA2 0.673 4.635 3.960 0.002 0.000 0.293 222 G HA3 0.673 4.635 3.960 0.002 0.000 0.293 222 G C -1.760 173.300 174.900 0.266 0.000 1.421 222 G CA -0.831 44.394 45.100 0.208 0.000 0.870 222 G HN 0.589 nan 8.290 nan 0.000 0.492 223 L N -1.515 119.808 121.223 0.167 0.000 2.422 223 L HA 0.888 5.230 4.340 0.002 0.000 0.264 223 L C -0.578 176.173 176.870 -0.198 0.000 0.984 223 L CA -1.248 53.582 54.840 -0.018 0.000 0.819 223 L CB 2.553 44.563 42.059 -0.081 0.000 1.330 223 L HN 0.565 nan 8.230 nan 0.000 0.410 224 R N 1.978 122.149 120.500 -0.548 0.000 2.393 224 R HA 0.839 5.180 4.340 0.002 0.000 0.310 224 R C -1.539 174.587 176.300 -0.290 0.000 0.968 224 R CA -0.486 55.309 56.100 -0.509 0.000 0.867 224 R CB 1.955 31.712 30.300 -0.905 0.000 1.124 224 R HN 0.684 nan 8.270 nan 0.000 0.450 225 V N 2.655 122.463 119.914 -0.177 0.000 2.876 225 V HA 0.179 4.301 4.120 0.002 0.000 0.312 225 V C -0.782 175.256 176.094 -0.093 0.000 1.085 225 V CA -0.973 61.252 62.300 -0.125 0.000 0.945 225 V CB 1.968 33.736 31.823 -0.091 0.000 1.017 225 V HN 0.760 nan 8.190 nan 0.000 0.428 226 D N 2.608 122.961 120.400 -0.079 0.000 2.374 226 D HA 0.263 4.904 4.640 0.002 0.000 0.240 226 D C 1.084 177.351 176.300 -0.054 0.000 1.229 226 D CA 0.196 54.161 54.000 -0.058 0.000 0.895 226 D CB 1.308 42.078 40.800 -0.051 0.000 1.046 226 D HN 0.710 nan 8.370 nan 0.000 0.498 227 G N 3.400 112.172 108.800 -0.048 0.000 3.124 227 G HA2 -0.056 3.905 3.960 0.002 0.000 0.212 227 G HA3 -0.056 3.905 3.960 0.002 0.000 0.212 227 G C 1.025 175.895 174.900 -0.050 0.000 1.181 227 G CA -0.059 45.011 45.100 -0.051 0.000 0.803 227 G HN 0.440 nan 8.290 nan 0.000 0.529 228 M N 0.206 119.783 119.600 -0.040 0.000 2.465 228 M HA 0.195 4.677 4.480 0.002 0.000 0.249 228 M C -0.086 176.186 176.300 -0.046 0.000 1.130 228 M CA 0.139 55.417 55.300 -0.036 0.000 1.067 228 M CB 0.259 32.850 32.600 -0.014 0.000 1.394 228 M HN 0.048 nan 8.290 nan 0.000 0.483 229 D N 1.553 121.920 120.400 -0.055 0.000 2.460 229 D HA 0.170 4.812 4.640 0.002 0.000 0.232 229 D C 0.861 177.110 176.300 -0.085 0.000 1.079 229 D CA -0.122 53.840 54.000 -0.064 0.000 0.864 229 D CB 1.172 41.939 40.800 -0.055 0.000 1.048 229 D HN 0.099 nan 8.370 nan 0.000 0.523 230 I N 3.935 124.443 120.570 -0.103 0.000 2.335 230 I HA -0.227 3.944 4.170 0.002 0.000 0.251 230 I C 1.477 177.498 176.117 -0.160 0.000 1.129 230 I CA 0.864 62.075 61.300 -0.148 0.000 1.402 230 I CB 0.344 38.239 38.000 -0.175 0.000 1.069 230 I HN 0.494 nan 8.210 nan 0.000 0.424 231 L N -0.296 120.858 121.223 -0.116 0.000 2.156 231 L HA -0.218 4.123 4.340 0.002 0.000 0.208 231 L C 2.770 179.609 176.870 -0.053 0.000 1.095 231 L CA 0.905 55.699 54.840 -0.076 0.000 0.770 231 L CB -0.717 41.311 42.059 -0.052 0.000 0.914 231 L HN 0.354 nan 8.230 nan 0.000 0.439 232 C N -0.744 118.521 119.300 -0.058 0.000 2.432 232 C HA -0.114 4.347 4.460 0.002 0.000 0.277 232 C C 2.838 177.795 174.990 -0.056 0.000 1.249 232 C CA 0.438 59.425 59.018 -0.052 0.000 1.725 232 C CB -0.416 27.290 27.740 -0.057 0.000 2.028 232 C HN 0.324 nan 8.230 nan 0.000 0.477 233 V N 0.982 120.854 119.914 -0.069 0.000 2.307 233 V HA -0.213 3.909 4.120 0.002 0.000 0.245 233 V C 2.626 178.688 176.094 -0.053 0.000 1.045 233 V CA 2.166 64.428 62.300 -0.063 0.000 1.024 233 V CB -0.798 30.977 31.823 -0.080 0.000 0.651 233 V HN 0.511 nan 8.190 nan 0.000 0.449 234 R N 0.138 120.587 120.500 -0.085 0.000 2.080 234 R HA -0.255 4.086 4.340 0.002 0.000 0.236 234 R C 2.342 178.640 176.300 -0.004 0.000 1.137 234 R CA 2.240 58.298 56.100 -0.071 0.000 0.943 234 R CB -0.287 29.935 30.300 -0.130 0.000 0.846 234 R HN 0.474 nan 8.270 nan 0.000 0.431 235 E N 0.181 120.383 120.200 0.003 0.000 2.085 235 E HA -0.147 4.204 4.350 0.002 0.000 0.194 235 E C 1.723 178.360 176.600 0.062 0.000 0.994 235 E CA 1.778 58.200 56.400 0.037 0.000 0.801 235 E CB -0.253 29.459 29.700 0.018 0.000 0.743 235 E HN 0.488 nan 8.360 nan 0.000 0.453 236 A N -0.626 122.208 122.820 0.024 0.000 1.902 236 A HA -0.166 4.155 4.320 0.002 0.000 0.217 236 A C 2.417 180.080 177.584 0.132 0.000 1.181 236 A CA 2.075 54.136 52.037 0.041 0.000 0.623 236 A CB -0.935 18.055 19.000 -0.017 0.000 0.818 236 A HN 0.335 nan 8.150 nan 0.000 0.443 237 T N -0.345 114.258 114.554 0.083 0.000 2.777 237 T HA -0.123 4.229 4.350 0.002 0.000 0.266 237 T C 2.060 176.825 174.700 0.108 0.000 1.040 237 T CA 1.493 63.644 62.100 0.085 0.000 1.141 237 T CB -0.232 68.663 68.868 0.046 0.000 0.868 237 T HN 0.504 nan 8.240 nan 0.000 0.444 238 R N 0.051 120.616 120.500 0.108 0.000 2.091 238 R HA -0.064 4.277 4.340 0.002 0.000 0.238 238 R C 2.213 178.605 176.300 0.154 0.000 1.136 238 R CA 1.575 57.743 56.100 0.113 0.000 0.959 238 R CB -0.540 29.823 30.300 0.104 0.000 0.856 238 R HN 0.398 nan 8.270 nan 0.000 0.437 239 F N 1.106 121.082 119.950 0.044 0.000 2.113 239 F HA -0.127 4.401 4.527 0.002 0.000 0.297 239 F C 2.215 178.065 175.800 0.084 0.000 1.103 239 F CA 1.458 59.493 58.000 0.059 0.000 1.248 239 F CB -0.278 38.744 39.000 0.036 0.000 0.999 239 F HN -0.027 nan 8.300 nan 0.000 0.475 240 A N 0.363 123.321 122.820 0.229 0.000 1.929 240 A HA 0.049 4.370 4.320 0.002 0.000 0.216 240 A C 2.360 179.991 177.584 0.079 0.000 1.176 240 A CA 1.411 53.518 52.037 0.117 0.000 0.628 240 A CB -1.486 17.602 19.000 0.146 0.000 0.816 240 A HN 0.501 nan 8.150 nan 0.000 0.444 241 A N -0.068 122.798 122.820 0.075 0.000 1.930 241 A HA 0.208 4.529 4.320 0.002 0.000 0.217 241 A C 2.462 180.068 177.584 0.036 0.000 1.175 241 A CA 1.863 53.937 52.037 0.062 0.000 0.627 241 A CB -0.903 18.132 19.000 0.059 0.000 0.815 241 A HN 0.985 nan 8.150 nan 0.000 0.443 242 A N -1.429 121.394 122.820 0.004 0.000 1.933 242 A HA -0.106 4.216 4.320 0.002 0.000 0.218 242 A C 2.098 179.648 177.584 -0.058 0.000 1.175 242 A CA 1.616 53.634 52.037 -0.031 0.000 0.628 242 A CB -0.814 18.157 19.000 -0.048 0.000 0.814 242 A HN 0.704 nan 8.150 nan 0.000 0.444 243 Y N 0.285 120.442 120.300 -0.237 0.000 2.070 243 Y HA -0.339 4.212 4.550 0.002 0.000 0.280 243 Y C 2.670 178.513 175.900 -0.096 0.000 1.148 243 Y CA 1.973 59.938 58.100 -0.225 0.000 1.125 243 Y CB -0.766 37.502 38.460 -0.319 0.000 0.975 243 Y HN 0.388 nan 8.280 nan 0.000 0.492 244 C N 0.631 120.009 119.300 0.131 0.000 2.429 244 C HA -0.159 4.303 4.460 0.002 0.000 0.277 244 C C 2.662 177.645 174.990 -0.012 0.000 1.262 244 C CA 1.299 60.356 59.018 0.066 0.000 1.733 244 C CB -1.284 26.519 27.740 0.106 0.000 2.010 244 C HN 0.526 nan 8.230 nan 0.000 0.483 245 R N 1.484 121.978 120.500 -0.009 0.000 2.152 245 R HA -0.119 4.222 4.340 0.002 0.000 0.232 245 R C 2.226 178.498 176.300 -0.048 0.000 1.117 245 R CA 1.743 57.833 56.100 -0.016 0.000 0.981 245 R CB -0.459 29.840 30.300 -0.002 0.000 0.870 245 R HN 0.716 nan 8.270 nan 0.000 0.451 246 S N -0.752 114.891 115.700 -0.094 0.000 2.603 246 S HA 0.045 4.516 4.470 0.002 0.000 0.229 246 S C 1.366 175.892 174.600 -0.124 0.000 0.972 246 S CA 0.596 58.728 58.200 -0.114 0.000 0.935 246 S CB 0.403 63.509 63.200 -0.156 0.000 0.769 246 S HN 0.517 nan 8.310 nan 0.000 0.536 247 G N 1.269 109.998 108.800 -0.119 0.000 2.157 247 G HA2 -0.258 3.704 3.960 0.002 0.000 0.248 247 G HA3 -0.258 3.704 3.960 0.002 0.000 0.248 247 G C 0.610 175.427 174.900 -0.138 0.000 0.979 247 G CA 0.331 45.375 45.100 -0.094 0.000 0.650 247 G HN 0.554 nan 8.290 nan 0.000 0.529 248 K N 0.365 120.589 120.400 -0.294 0.000 2.486 248 K HA 0.414 4.735 4.320 0.002 0.000 0.194 248 K C 1.652 178.159 176.600 -0.155 0.000 1.033 248 K CA 0.707 56.764 56.287 -0.383 0.000 1.004 248 K CB 0.106 32.024 32.500 -0.969 0.000 0.798 248 K HN 1.480 nan 8.250 nan 0.000 0.495 249 G N 1.704 110.487 108.800 -0.028 0.000 2.548 249 G HA2 -0.180 3.782 3.960 0.002 0.000 0.208 249 G HA3 -0.180 3.782 3.960 0.002 0.000 0.208 249 G C -2.944 172.119 174.900 0.272 0.000 1.308 249 G CA -0.913 44.268 45.100 0.135 0.000 0.924 249 G HN -0.054 nan 8.290 nan 0.000 0.540 250 P HA 0.642 nan 4.420 nan 0.000 0.274 250 P C -0.349 177.158 177.300 0.345 0.000 1.246 250 P CA -0.170 63.130 63.100 0.333 0.000 0.795 250 P CB 1.601 33.584 31.700 0.472 0.000 1.006 251 I N -0.214 120.514 120.570 0.264 0.000 2.841 251 I HA 0.360 4.532 4.170 0.002 0.000 0.298 251 I C -1.685 174.547 176.117 0.190 0.000 1.304 251 I CA -1.335 60.021 61.300 0.093 0.000 1.019 251 I CB 2.167 40.061 38.000 -0.176 0.000 1.282 251 I HN 0.177 nan 8.210 nan 0.000 0.432 252 L N 6.843 128.144 121.223 0.130 0.000 2.307 252 L HA 0.595 4.936 4.340 0.002 0.000 0.284 252 L C -0.860 176.087 176.870 0.129 0.000 1.023 252 L CA -0.603 54.340 54.840 0.173 0.000 0.810 252 L CB 1.620 43.721 42.059 0.070 0.000 1.231 252 L HN 0.682 nan 8.230 nan 0.000 0.423 253 M N 4.872 124.540 119.600 0.113 0.000 2.134 253 M HA 0.300 4.781 4.480 0.002 0.000 0.310 253 M C -0.769 175.547 176.300 0.027 0.000 0.966 253 M CA -0.401 54.936 55.300 0.061 0.000 0.922 253 M CB 1.462 34.089 32.600 0.045 0.000 1.537 253 M HN 0.496 nan 8.290 nan 0.000 0.424 254 E N 5.866 126.085 120.200 0.033 0.000 2.130 254 E HA 0.337 4.688 4.350 0.002 0.000 0.284 254 E C -1.625 174.946 176.600 -0.049 0.000 1.018 254 E CA -0.417 55.987 56.400 0.007 0.000 0.817 254 E CB 0.811 30.581 29.700 0.117 0.000 1.078 254 E HN 0.738 nan 8.360 nan 0.000 0.396 255 L N 5.058 126.239 121.223 -0.072 0.000 2.262 255 L HA 0.268 4.610 4.340 0.002 0.000 0.288 255 L C 0.074 176.906 176.870 -0.062 0.000 1.035 255 L CA -0.557 54.244 54.840 -0.066 0.000 0.820 255 L CB 1.243 43.267 42.059 -0.058 0.000 1.204 255 L HN 0.477 nan 8.230 nan 0.000 0.424 256 Q N 2.814 122.586 119.800 -0.047 0.000 2.323 256 Q HA 0.310 4.651 4.340 0.002 0.000 0.257 256 Q C -0.028 175.969 176.000 -0.005 0.000 1.022 256 Q CA 0.125 55.914 55.803 -0.022 0.000 0.919 256 Q CB 1.559 30.290 28.738 -0.013 0.000 1.220 256 Q HN 0.622 nan 8.270 nan 0.000 0.427 257 T N 1.570 116.131 114.554 0.011 0.000 2.618 257 T HA 0.600 4.952 4.350 0.002 0.000 0.293 257 T C -2.212 172.561 174.700 0.121 0.000 1.093 257 T CA -0.443 61.674 62.100 0.028 0.000 1.061 257 T CB 1.066 69.915 68.868 -0.031 0.000 1.498 257 T HN 0.515 nan 8.240 nan 0.000 0.494 258 Y N 0.904 121.158 120.300 -0.076 0.000 2.465 258 Y HA 0.485 5.036 4.550 0.002 0.000 0.323 258 Y C -1.081 174.748 175.900 -0.118 0.000 1.191 258 Y CA -0.879 57.201 58.100 -0.033 0.000 1.082 258 Y CB 1.145 39.611 38.460 0.009 0.000 1.334 258 Y HN 0.793 nan 8.280 nan 0.000 0.449 259 R N 3.900 124.215 120.500 -0.307 0.000 2.294 259 R HA 0.379 4.721 4.340 0.002 0.000 0.319 259 R C -0.814 175.530 176.300 0.072 0.000 0.984 259 R CA -0.558 55.464 56.100 -0.129 0.000 0.861 259 R CB 0.858 31.128 30.300 -0.051 0.000 1.104 259 R HN 0.628 nan 8.270 nan 0.000 0.451 260 Y N 0.931 121.327 120.300 0.160 0.000 2.314 260 Y HA 0.023 4.574 4.550 0.002 0.000 0.293 260 Y C 0.639 176.511 175.900 -0.046 0.000 1.129 260 Y CA 0.347 58.508 58.100 0.102 0.000 1.201 260 Y CB -0.623 37.841 38.460 0.007 0.000 0.999 260 Y HN 0.660 nan 8.280 nan 0.000 0.541 261 H N -1.152 118.029 119.070 0.185 0.000 2.509 261 H HA 0.439 4.996 4.556 0.002 0.000 0.359 261 H C 1.025 176.396 175.328 0.071 0.000 1.253 261 H CA 0.029 56.134 56.048 0.096 0.000 1.373 261 H CB 0.413 30.209 29.762 0.056 0.000 1.555 261 H HN 0.208 nan 8.280 nan 0.000 0.586 262 G N -0.917 108.003 108.800 0.199 0.000 2.647 262 G HA2 -0.165 3.796 3.960 0.002 0.000 0.271 262 G HA3 -0.165 3.796 3.960 0.002 0.000 0.271 262 G C 0.714 175.737 174.900 0.205 0.000 1.300 262 G CA 0.258 45.465 45.100 0.178 0.000 0.997 262 G HN 0.917 nan 8.290 nan 0.000 0.533 263 H N -0.929 118.239 119.070 0.163 0.000 2.387 263 H HA 0.038 4.596 4.556 0.002 0.000 0.299 263 H C 1.396 176.840 175.328 0.194 0.000 1.090 263 H CA 1.845 57.992 56.048 0.164 0.000 1.332 263 H CB 0.061 29.896 29.762 0.122 0.000 1.386 263 H HN 0.589 nan 8.280 nan 0.000 0.516 264 S N -2.451 113.219 115.700 -0.050 0.000 2.688 264 S HA 0.207 4.678 4.470 0.002 0.000 0.275 264 S C 0.756 175.230 174.600 -0.210 0.000 1.175 264 S CA -0.531 57.517 58.200 -0.254 0.000 0.818 264 S CB 0.851 63.817 63.200 -0.389 0.000 1.157 264 S HN 0.064 nan 8.310 nan 0.000 0.482 265 M N 2.021 121.372 119.600 -0.414 0.000 2.260 265 M HA -0.058 4.423 4.480 0.002 0.000 0.261 265 M C 2.240 178.370 176.300 -0.282 0.000 1.066 265 M CA 2.066 57.053 55.300 -0.521 0.000 1.082 265 M CB -1.842 29.953 32.600 -1.343 0.000 1.388 265 M HN 0.950 nan 8.290 nan 0.000 0.419 266 S N -0.990 114.599 115.700 -0.185 0.000 2.561 266 S HA -0.059 4.412 4.470 0.002 0.000 0.225 266 S C 0.510 175.120 174.600 0.016 0.000 0.977 266 S CA 0.214 58.386 58.200 -0.047 0.000 0.926 266 S CB -0.246 62.938 63.200 -0.027 0.000 0.769 266 S HN 0.388 nan 8.310 nan 0.000 0.533 267 D N 1.893 122.316 120.400 0.039 0.000 2.427 267 D HA 0.440 5.081 4.640 0.002 0.000 0.226 267 D C -1.968 174.377 176.300 0.075 0.000 1.076 267 D CA -2.501 51.560 54.000 0.101 0.000 0.849 267 D CB 1.727 42.645 40.800 0.198 0.000 1.052 267 D HN -0.024 nan 8.370 nan 0.000 0.515 268 P HA 0.079 nan 4.420 nan 0.000 0.223 268 P C 0.794 178.077 177.300 -0.029 0.000 1.144 268 P CA 1.080 64.186 63.100 0.011 0.000 0.783 268 P CB 0.216 31.912 31.700 -0.007 0.000 0.771 269 G N -1.148 107.622 108.800 -0.050 0.000 2.136 269 G HA2 -0.226 3.735 3.960 0.002 0.000 0.242 269 G HA3 -0.226 3.735 3.960 0.002 0.000 0.242 269 G C 0.552 175.139 174.900 -0.522 0.000 0.989 269 G CA 0.273 45.249 45.100 -0.205 0.000 0.682 269 G HN 0.502 nan 8.290 nan 0.000 0.522 270 V N -2.424 117.233 119.914 -0.428 0.000 3.382 270 V HA 0.484 4.606 4.120 0.002 0.000 0.296 270 V C 1.955 177.859 176.094 -0.317 0.000 1.529 270 V CA 1.387 63.457 62.300 -0.382 0.000 1.048 270 V CB 0.123 31.832 31.823 -0.189 0.000 0.878 270 V HN 0.934 nan 8.190 nan 0.000 0.442 271 S N 0.982 116.513 115.700 -0.282 0.000 2.461 271 S HA -0.041 4.430 4.470 0.002 0.000 0.228 271 S C 1.567 176.148 174.600 -0.031 0.000 1.005 271 S CA 1.240 59.391 58.200 -0.081 0.000 0.942 271 S CB -0.684 62.544 63.200 0.046 0.000 0.776 271 S HN 0.977 nan 8.310 nan 0.000 0.514 272 Y N 1.520 121.785 120.300 -0.059 0.000 2.500 272 Y HA 0.562 5.114 4.550 0.002 0.000 0.246 272 Y C 0.244 176.107 175.900 -0.061 0.000 1.146 272 Y CA -1.321 56.751 58.100 -0.047 0.000 1.230 272 Y CB 0.058 38.481 38.460 -0.060 0.000 1.214 272 Y HN 0.308 nan 8.280 nan 0.000 0.526 273 R N -0.705 119.612 120.500 -0.305 0.000 2.692 273 R HA 0.541 4.882 4.340 0.002 0.000 0.269 273 R C -1.095 175.122 176.300 -0.138 0.000 1.030 273 R CA -0.485 55.536 56.100 -0.132 0.000 0.882 273 R CB 0.812 30.988 30.300 -0.208 0.000 1.250 273 R HN 0.097 nan 8.270 nan 0.000 0.465 274 T N -1.127 113.410 114.554 -0.029 0.000 2.913 274 T HA 0.295 4.646 4.350 0.002 0.000 0.287 274 T C 0.920 175.600 174.700 -0.034 0.000 1.008 274 T CA -0.939 61.141 62.100 -0.035 0.000 1.067 274 T CB 1.537 70.403 68.868 -0.002 0.000 0.996 274 T HN 0.686 nan 8.240 nan 0.000 0.513 275 R N 0.833 121.304 120.500 -0.049 0.000 2.127 275 R HA -0.112 4.230 4.340 0.002 0.000 0.238 275 R C 2.084 178.364 176.300 -0.033 0.000 1.134 275 R CA 1.616 57.690 56.100 -0.044 0.000 0.975 275 R CB -0.365 29.904 30.300 -0.051 0.000 0.865 275 R HN 0.691 nan 8.270 nan 0.000 0.447 276 E N 0.656 120.841 120.200 -0.025 0.000 2.106 276 E HA -0.191 4.160 4.350 0.002 0.000 0.192 276 E C 1.771 178.357 176.600 -0.022 0.000 0.984 276 E CA 1.105 57.490 56.400 -0.025 0.000 0.806 276 E CB -0.044 29.646 29.700 -0.015 0.000 0.750 276 E HN 0.412 nan 8.360 nan 0.000 0.458 277 E N 0.609 120.813 120.200 0.007 0.000 2.031 277 E HA -0.204 4.148 4.350 0.002 0.000 0.193 277 E C 1.983 178.560 176.600 -0.038 0.000 0.994 277 E CA 1.255 57.669 56.400 0.023 0.000 0.800 277 E CB -0.127 29.648 29.700 0.125 0.000 0.752 277 E HN 0.241 nan 8.360 nan 0.000 0.447 278 I N 1.017 121.603 120.570 0.027 0.000 2.163 278 I HA -0.320 3.851 4.170 0.002 0.000 0.243 278 I C 2.940 178.990 176.117 -0.112 0.000 1.085 278 I CA 1.610 62.925 61.300 0.025 0.000 1.347 278 I CB -0.547 37.522 38.000 0.116 0.000 1.044 278 I HN 0.332 nan 8.210 nan 0.000 0.408 279 Q N 1.176 120.913 119.800 -0.106 0.000 2.124 279 Q HA -0.286 4.055 4.340 0.002 0.000 0.202 279 Q C 2.154 178.075 176.000 -0.132 0.000 0.977 279 Q CA 1.988 57.708 55.803 -0.137 0.000 0.850 279 Q CB -0.077 28.602 28.738 -0.098 0.000 0.901 279 Q HN 0.547 nan 8.270 nan 0.000 0.429 280 E N -0.587 119.548 120.200 -0.109 0.000 2.072 280 E HA -0.148 4.204 4.350 0.002 0.000 0.191 280 E C 1.994 178.523 176.600 -0.118 0.000 0.985 280 E CA 1.174 57.517 56.400 -0.096 0.000 0.801 280 E CB 0.125 29.782 29.700 -0.072 0.000 0.750 280 E HN 0.277 nan 8.360 nan 0.000 0.452 281 V N 1.606 121.408 119.914 -0.188 0.000 2.255 281 V HA -0.288 3.834 4.120 0.002 0.000 0.247 281 V C 2.701 178.750 176.094 -0.074 0.000 1.051 281 V CA 2.322 64.497 62.300 -0.208 0.000 1.018 281 V CB -0.677 30.816 31.823 -0.551 0.000 0.641 281 V HN 0.323 nan 8.190 nan 0.000 0.445 282 R N -0.168 120.262 120.500 -0.117 0.000 2.092 282 R HA -0.153 4.189 4.340 0.002 0.000 0.231 282 R C 2.595 178.831 176.300 -0.106 0.000 1.119 282 R CA 1.745 57.743 56.100 -0.170 0.000 0.970 282 R CB -0.370 29.552 30.300 -0.630 0.000 0.864 282 R HN 0.522 nan 8.270 nan 0.000 0.440 283 S N 0.131 115.765 115.700 -0.110 0.000 2.383 283 S HA -0.099 4.373 4.470 0.002 0.000 0.227 283 S C 1.571 176.148 174.600 -0.039 0.000 1.026 283 S CA 1.309 59.465 58.200 -0.073 0.000 0.981 283 S CB 0.095 63.251 63.200 -0.072 0.000 0.818 283 S HN 0.388 nan 8.310 nan 0.000 0.472 284 K N 0.194 120.573 120.400 -0.036 0.000 2.348 284 K HA 0.216 4.537 4.320 0.002 0.000 0.194 284 K C 0.751 177.345 176.600 -0.009 0.000 1.052 284 K CA 0.682 56.956 56.287 -0.022 0.000 1.004 284 K CB 0.595 33.078 32.500 -0.028 0.000 0.873 284 K HN 0.430 nan 8.250 nan 0.000 0.523 285 S N -0.000 115.700 115.700 0.001 0.000 3.073 285 S HA 0.074 4.545 4.470 0.002 0.000 0.252 285 S C -0.628 174.005 174.600 0.055 0.000 0.953 285 S CA -0.756 57.453 58.200 0.015 0.000 1.105 285 S CB -0.023 63.177 63.200 -0.001 0.000 1.070 285 S HN 0.104 nan 8.310 nan 0.000 0.574 286 D N 4.033 124.488 120.400 0.092 0.000 2.533 286 D HA 0.093 4.735 4.640 0.002 0.000 0.236 286 D C -0.777 175.567 176.300 0.072 0.000 1.137 286 D CA -0.987 53.106 54.000 0.154 0.000 0.867 286 D CB 1.038 41.918 40.800 0.134 0.000 1.170 286 D HN 0.081 nan 8.370 nan 0.000 0.474 287 P HA -0.148 nan 4.420 nan 0.000 0.218 287 P C 1.458 178.761 177.300 0.005 0.000 1.149 287 P CA 1.113 64.211 63.100 -0.003 0.000 0.817 287 P CB 0.182 31.856 31.700 -0.043 0.000 0.785 288 I N -1.094 119.487 120.570 0.017 0.000 2.277 288 I HA -0.148 4.023 4.170 0.002 0.000 0.243 288 I C 2.619 178.795 176.117 0.100 0.000 1.094 288 I CA 1.162 62.477 61.300 0.025 0.000 1.393 288 I CB -0.678 37.292 38.000 -0.051 0.000 1.078 288 I HN -0.155 nan 8.210 nan 0.000 0.417 289 M N 0.510 120.157 119.600 0.078 0.000 2.159 289 M HA -0.154 4.327 4.480 0.002 0.000 0.263 289 M C 2.448 178.776 176.300 0.048 0.000 1.063 289 M CA 1.745 57.089 55.300 0.072 0.000 1.110 289 M CB -1.054 31.574 32.600 0.047 0.000 1.374 289 M HN 0.267 nan 8.290 nan 0.000 0.411 290 L N -0.258 120.983 121.223 0.029 0.000 2.012 290 L HA -0.233 4.109 4.340 0.002 0.000 0.210 290 L C 2.523 179.379 176.870 -0.023 0.000 1.073 290 L CA 0.839 55.678 54.840 -0.002 0.000 0.748 290 L CB -0.839 41.210 42.059 -0.016 0.000 0.891 290 L HN 0.231 nan 8.230 nan 0.000 0.431 291 L N 0.322 121.545 121.223 0.000 0.000 2.017 291 L HA -0.225 4.117 4.340 0.002 0.000 0.208 291 L C 2.582 179.457 176.870 0.008 0.000 1.073 291 L CA 1.863 56.698 54.840 -0.008 0.000 0.745 291 L CB -0.610 41.498 42.059 0.082 0.000 0.894 291 L HN 0.157 nan 8.230 nan 0.000 0.432 292 K N -0.727 119.721 120.400 0.079 0.000 2.032 292 K HA -0.232 4.090 4.320 0.002 0.000 0.209 292 K C 1.832 178.420 176.600 -0.019 0.000 1.048 292 K CA 2.001 58.293 56.287 0.008 0.000 0.927 292 K CB -0.267 32.284 32.500 0.086 0.000 0.712 292 K HN 0.377 nan 8.250 nan 0.000 0.441 293 D N 0.268 120.669 120.400 0.003 0.000 2.117 293 D HA -0.133 4.509 4.640 0.002 0.000 0.197 293 D C 2.088 178.400 176.300 0.020 0.000 0.987 293 D CA 1.053 55.059 54.000 0.010 0.000 0.829 293 D CB -0.061 40.747 40.800 0.015 0.000 0.961 293 D HN 0.264 nan 8.370 nan 0.000 0.460 294 R N -0.058 120.425 120.500 -0.029 0.000 2.080 294 R HA -0.087 4.255 4.340 0.002 0.000 0.236 294 R C 2.539 178.887 176.300 0.081 0.000 1.137 294 R CA 1.222 57.293 56.100 -0.048 0.000 0.943 294 R CB -0.223 29.796 30.300 -0.468 0.000 0.846 294 R HN 0.254 nan 8.270 nan 0.000 0.431 295 M N -0.081 119.519 119.600 -0.000 0.000 2.132 295 M HA -0.140 4.342 4.480 0.002 0.000 0.263 295 M C 2.373 178.700 176.300 0.045 0.000 1.065 295 M CA 1.388 56.707 55.300 0.031 0.000 1.122 295 M CB -0.266 32.291 32.600 -0.072 0.000 1.365 295 M HN 0.020 nan 8.290 nan 0.000 0.411 296 V N 1.047 120.971 119.914 0.016 0.000 2.307 296 V HA -0.231 3.890 4.120 0.002 0.000 0.245 296 V C 1.868 178.008 176.094 0.077 0.000 1.045 296 V CA 1.643 63.965 62.300 0.036 0.000 1.024 296 V CB -0.824 31.006 31.823 0.011 0.000 0.651 296 V HN 0.474 nan 8.190 nan 0.000 0.449 297 N N 0.588 119.341 118.700 0.087 0.000 2.512 297 N HA -0.058 4.683 4.740 0.002 0.000 0.183 297 N C 1.610 177.186 175.510 0.109 0.000 1.073 297 N CA 1.317 54.423 53.050 0.093 0.000 0.911 297 N CB 0.026 38.569 38.487 0.093 0.000 0.964 297 N HN 0.645 nan 8.380 nan 0.000 0.447 298 S N -0.544 115.247 115.700 0.152 0.000 2.602 298 S HA 0.118 4.589 4.470 0.002 0.000 0.240 298 S C 0.458 175.128 174.600 0.117 0.000 0.992 298 S CA -0.569 57.705 58.200 0.123 0.000 0.971 298 S CB -0.424 62.877 63.200 0.169 0.000 0.855 298 S HN 0.307 nan 8.310 nan 0.000 0.481 299 N N 0.051 118.834 118.700 0.137 0.000 2.693 299 N HA -0.147 4.594 4.740 0.002 0.000 0.249 299 N C 0.095 175.764 175.510 0.264 0.000 1.119 299 N CA 0.487 53.660 53.050 0.205 0.000 0.717 299 N CB -0.765 37.807 38.487 0.142 0.000 1.071 299 N HN 0.358 nan 8.380 nan 0.000 0.555 300 L N -0.204 121.106 121.223 0.145 0.000 2.418 300 L HA 0.368 4.709 4.340 0.002 0.000 0.218 300 L C 1.165 177.892 176.870 -0.240 0.000 1.125 300 L CA 1.770 56.633 54.840 0.038 0.000 0.835 300 L CB -0.421 41.669 42.059 0.051 0.000 0.953 300 L HN 0.425 nan 8.230 nan 0.000 0.454 301 A N -2.099 120.568 122.820 -0.255 0.000 2.544 301 A HA 0.612 4.934 4.320 0.002 0.000 0.291 301 A C -0.603 176.870 177.584 -0.185 0.000 1.055 301 A CA -0.130 51.534 52.037 -0.621 0.000 0.651 301 A CB 0.497 19.227 19.000 -0.451 0.000 1.296 301 A HN 0.010 nan 8.150 nan 0.000 0.431 302 S N -0.281 115.337 115.700 -0.136 0.000 2.638 302 S HA 0.558 5.030 4.470 0.002 0.000 0.298 302 S C 0.957 175.544 174.600 -0.022 0.000 1.111 302 S CA -0.044 58.212 58.200 0.095 0.000 1.027 302 S CB 1.217 64.564 63.200 0.245 0.000 1.064 302 S HN 1.362 nan 8.310 nan 0.000 0.525 303 V N 1.398 121.313 119.914 0.002 0.000 2.324 303 V HA -0.171 3.950 4.120 0.002 0.000 0.250 303 V C 2.621 178.700 176.094 -0.026 0.000 1.060 303 V CA 2.151 64.436 62.300 -0.025 0.000 1.042 303 V CB -0.925 30.898 31.823 -0.001 0.000 0.650 303 V HN 0.845 nan 8.190 nan 0.000 0.450 304 E N -0.316 119.887 120.200 0.004 0.000 2.106 304 E HA -0.201 4.150 4.350 0.002 0.000 0.192 304 E C 2.191 178.785 176.600 -0.011 0.000 0.984 304 E CA 1.050 57.455 56.400 0.008 0.000 0.806 304 E CB -0.189 29.529 29.700 0.031 0.000 0.750 304 E HN 0.715 nan 8.360 nan 0.000 0.458 305 E N 0.292 120.472 120.200 -0.033 0.000 2.085 305 E HA -0.137 4.215 4.350 0.002 0.000 0.194 305 E C 2.113 178.651 176.600 -0.104 0.000 0.994 305 E CA 0.886 57.239 56.400 -0.077 0.000 0.801 305 E CB 0.006 29.606 29.700 -0.166 0.000 0.743 305 E HN 0.167 nan 8.360 nan 0.000 0.453 306 L N 0.145 121.268 121.223 -0.166 0.000 2.131 306 L HA -0.084 4.257 4.340 0.002 0.000 0.206 306 L C 2.571 179.424 176.870 -0.028 0.000 1.087 306 L CA 0.796 55.481 54.840 -0.259 0.000 0.767 306 L CB -0.292 41.449 42.059 -0.530 0.000 0.917 306 L HN 0.044 nan 8.230 nan 0.000 0.441 307 K N 0.621 121.012 120.400 -0.015 0.000 2.057 307 K HA -0.203 4.119 4.320 0.002 0.000 0.207 307 K C 1.906 178.528 176.600 0.037 0.000 1.049 307 K CA 1.526 57.831 56.287 0.030 0.000 0.931 307 K CB 0.084 32.593 32.500 0.016 0.000 0.714 307 K HN 0.357 nan 8.250 nan 0.000 0.440 308 E N 0.447 120.658 120.200 0.019 0.000 2.110 308 E HA -0.187 4.164 4.350 0.002 0.000 0.193 308 E C 2.022 178.646 176.600 0.040 0.000 0.988 308 E CA 1.234 57.648 56.400 0.023 0.000 0.804 308 E CB -0.108 29.599 29.700 0.012 0.000 0.745 308 E HN 0.319 nan 8.360 nan 0.000 0.458 309 I N 1.694 122.301 120.570 0.061 0.000 2.163 309 I HA -0.286 3.885 4.170 0.002 0.000 0.243 309 I C 1.849 178.033 176.117 0.111 0.000 1.085 309 I CA 1.127 62.491 61.300 0.107 0.000 1.347 309 I CB -0.336 37.785 38.000 0.202 0.000 1.044 309 I HN 0.037 nan 8.210 nan 0.000 0.408 310 D N 0.650 121.135 120.400 0.142 0.000 2.149 310 D HA -0.168 4.474 4.640 0.002 0.000 0.194 310 D C 2.310 178.636 176.300 0.044 0.000 1.001 310 D CA 1.291 55.344 54.000 0.089 0.000 0.849 310 D CB -0.470 40.389 40.800 0.099 0.000 0.939 310 D HN 0.173 nan 8.370 nan 0.000 0.449 311 V N 0.941 120.880 119.914 0.041 0.000 2.358 311 V HA -0.201 3.921 4.120 0.002 0.000 0.246 311 V C 2.288 178.394 176.094 0.020 0.000 1.047 311 V CA 1.591 63.906 62.300 0.025 0.000 1.035 311 V CB -0.445 31.391 31.823 0.023 0.000 0.658 311 V HN 0.196 nan 8.190 nan 0.000 0.452 312 E N -0.126 120.088 120.200 0.024 0.000 2.110 312 E HA -0.168 4.183 4.350 0.002 0.000 0.193 312 E C 2.255 178.862 176.600 0.012 0.000 0.988 312 E CA 1.388 57.800 56.400 0.019 0.000 0.804 312 E CB -0.183 29.532 29.700 0.025 0.000 0.745 312 E HN 0.437 nan 8.360 nan 0.000 0.458 313 V N 0.865 120.784 119.914 0.008 0.000 2.358 313 V HA -0.242 3.880 4.120 0.002 0.000 0.246 313 V C 2.291 178.370 176.094 -0.024 0.000 1.047 313 V CA 1.704 63.993 62.300 -0.018 0.000 1.035 313 V CB -0.367 31.432 31.823 -0.039 0.000 0.658 313 V HN 0.104 nan 8.190 nan 0.000 0.452 314 R N 0.352 120.846 120.500 -0.011 0.000 2.081 314 R HA -0.182 4.159 4.340 0.002 0.000 0.235 314 R C 2.317 178.614 176.300 -0.005 0.000 1.131 314 R CA 1.822 57.916 56.100 -0.010 0.000 0.960 314 R CB -0.363 29.937 30.300 -0.000 0.000 0.856 314 R HN 0.507 nan 8.270 nan 0.000 0.436 315 K N 0.424 120.825 120.400 0.001 0.000 2.097 315 K HA -0.181 4.141 4.320 0.002 0.000 0.205 315 K C 1.896 178.497 176.600 0.002 0.000 1.050 315 K CA 1.794 58.083 56.287 0.004 0.000 0.938 315 K CB -0.035 32.469 32.500 0.007 0.000 0.718 315 K HN 0.221 nan 8.250 nan 0.000 0.442 316 E N 0.032 120.230 120.200 -0.003 0.000 2.051 316 E HA -0.188 4.163 4.350 0.002 0.000 0.192 316 E C 1.690 178.283 176.600 -0.011 0.000 0.991 316 E CA 1.245 57.642 56.400 -0.005 0.000 0.799 316 E CB 0.022 29.720 29.700 -0.003 0.000 0.748 316 E HN 0.247 nan 8.360 nan 0.000 0.449 317 I N 1.875 122.431 120.570 -0.025 0.000 2.315 317 I HA -0.197 3.975 4.170 0.002 0.000 0.248 317 I C 2.100 178.215 176.117 -0.002 0.000 1.117 317 I CA 1.266 62.550 61.300 -0.028 0.000 1.404 317 I CB -0.696 37.277 38.000 -0.045 0.000 1.071 317 I HN 0.151 nan 8.210 nan 0.000 0.419 318 E N -0.004 120.198 120.200 0.003 0.000 2.047 318 E HA -0.276 4.075 4.350 0.002 0.000 0.191 318 E C 1.798 178.414 176.600 0.028 0.000 0.987 318 E CA 1.528 57.936 56.400 0.013 0.000 0.799 318 E CB -0.231 29.476 29.700 0.011 0.000 0.752 318 E HN 0.538 nan 8.360 nan 0.000 0.449 319 D N 0.513 120.928 120.400 0.026 0.000 2.123 319 D HA -0.182 4.460 4.640 0.002 0.000 0.196 319 D C 1.879 178.222 176.300 0.072 0.000 0.992 319 D CA 1.601 55.624 54.000 0.039 0.000 0.833 319 D CB 0.032 40.842 40.800 0.017 0.000 0.954 319 D HN 0.159 nan 8.370 nan 0.000 0.455 320 A N 0.349 123.205 122.820 0.060 0.000 1.897 320 A HA 0.162 4.484 4.320 0.002 0.000 0.215 320 A C 2.406 180.076 177.584 0.143 0.000 1.181 320 A CA 1.764 53.864 52.037 0.104 0.000 0.620 320 A CB -1.078 17.956 19.000 0.056 0.000 0.821 320 A HN 0.342 nan 8.150 nan 0.000 0.443 321 A N -0.594 122.272 122.820 0.076 0.000 1.902 321 A HA -0.209 4.113 4.320 0.002 0.000 0.217 321 A C 2.161 179.778 177.584 0.056 0.000 1.181 321 A CA 2.207 54.276 52.037 0.053 0.000 0.623 321 A CB -0.555 18.459 19.000 0.024 0.000 0.818 321 A HN 0.575 nan 8.150 nan 0.000 0.443 322 Q N -0.749 119.093 119.800 0.070 0.000 2.030 322 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 322 Q C 1.758 177.813 176.000 0.092 0.000 0.986 322 Q CA 2.364 58.206 55.803 0.065 0.000 0.843 322 Q CB -0.700 28.077 28.738 0.065 0.000 0.904 322 Q HN 0.600 nan 8.270 nan 0.000 0.420 323 F N 0.571 120.519 119.950 -0.002 0.000 2.065 323 F HA -0.240 4.289 4.527 0.003 0.000 0.298 323 F C 1.981 177.780 175.800 -0.002 0.000 1.112 323 F CA 2.225 60.225 58.000 0.000 0.000 1.212 323 F CB -0.883 38.120 39.000 0.004 0.000 0.975 323 F HN 0.177 nan 8.300 nan 0.000 0.476 324 A N -0.473 122.311 122.820 -0.059 0.000 1.972 324 A HA -0.197 4.124 4.320 0.002 0.000 0.219 324 A C 2.192 179.670 177.584 -0.176 0.000 1.169 324 A CA 2.377 54.308 52.037 -0.178 0.000 0.635 324 A CB -1.564 17.429 19.000 -0.012 0.000 0.810 324 A HN 0.604 nan 8.150 nan 0.000 0.446 325 T N -3.888 110.602 114.554 -0.106 0.000 3.035 325 T HA 0.383 4.734 4.350 0.002 0.000 0.259 325 T C 1.631 176.268 174.700 -0.105 0.000 1.078 325 T CA 1.161 63.208 62.100 -0.087 0.000 1.132 325 T CB -0.032 68.809 68.868 -0.045 0.000 0.900 325 T HN 0.469 nan 8.240 nan 0.000 0.480 326 A N 0.816 123.561 122.820 -0.124 0.000 2.169 326 A HA 0.313 4.635 4.320 0.002 0.000 0.210 326 A C 0.829 178.314 177.584 -0.165 0.000 1.168 326 A CA -0.094 51.878 52.037 -0.107 0.000 0.813 326 A CB -0.351 18.618 19.000 -0.051 0.000 0.861 326 A HN 0.492 nan 8.150 nan 0.000 0.481 327 D N 1.389 121.598 120.400 -0.317 0.000 2.424 327 D HA 0.267 4.909 4.640 0.002 0.000 0.244 327 D C -2.305 173.870 176.300 -0.207 0.000 1.134 327 D CA -1.338 52.441 54.000 -0.369 0.000 0.881 327 D CB 0.900 41.249 40.800 -0.753 0.000 1.191 327 D HN 0.141 nan 8.370 nan 0.000 0.445 328 P HA 0.065 nan 4.420 nan 0.000 0.272 328 P C -0.341 176.908 177.300 -0.085 0.000 1.223 328 P CA -0.225 62.822 63.100 -0.088 0.000 0.784 328 P CB 0.549 32.216 31.700 -0.055 0.000 0.923 329 E N 2.226 122.385 120.200 -0.068 0.000 2.436 329 E HA 0.031 4.383 4.350 0.002 0.000 0.262 329 E C -1.767 174.803 176.600 -0.051 0.000 1.063 329 E CA -1.112 55.253 56.400 -0.058 0.000 0.944 329 E CB -0.364 29.306 29.700 -0.051 0.000 0.950 329 E HN 0.393 nan 8.360 nan 0.000 0.444 330 P HA 0.044 nan 4.420 nan 0.000 0.269 330 P C -2.457 174.803 177.300 -0.067 0.000 1.209 330 P CA -1.026 62.042 63.100 -0.053 0.000 0.776 330 P CB -0.387 31.280 31.700 -0.054 0.000 0.876 331 P HA 0.025 nan 4.420 nan 0.000 0.271 331 P C 0.952 178.193 177.300 -0.098 0.000 1.216 331 P CA -0.337 62.718 63.100 -0.076 0.000 0.771 331 P CB 0.605 32.258 31.700 -0.079 0.000 0.864 332 L N 3.809 125.001 121.223 -0.052 0.000 2.129 332 L HA -0.220 4.121 4.340 0.002 0.000 0.212 332 L C 1.785 178.647 176.870 -0.013 0.000 1.087 332 L CA 2.024 56.849 54.840 -0.024 0.000 0.757 332 L CB -1.242 40.853 42.059 0.059 0.000 0.896 332 L HN 0.291 nan 8.230 nan 0.000 0.434 333 E N -0.197 119.987 120.200 -0.026 0.000 2.331 333 E HA -0.189 4.163 4.350 0.002 0.000 0.199 333 E C 1.602 178.053 176.600 -0.250 0.000 1.008 333 E CA 1.217 57.604 56.400 -0.022 0.000 0.843 333 E CB -0.205 29.471 29.700 -0.039 0.000 0.761 333 E HN 0.625 nan 8.360 nan 0.000 0.507 334 E N -0.040 119.890 120.200 -0.451 0.000 2.476 334 E HA 0.116 4.467 4.350 0.002 0.000 0.196 334 E C 1.419 177.710 176.600 -0.515 0.000 1.029 334 E CA -0.247 55.600 56.400 -0.923 0.000 0.896 334 E CB 0.097 29.264 29.700 -0.888 0.000 1.012 334 E HN 0.224 nan 8.360 nan 0.000 0.475 335 L N 0.305 121.294 121.223 -0.390 0.000 2.051 335 L HA -0.162 4.179 4.340 0.002 0.000 0.214 335 L C 1.915 178.589 176.870 -0.327 0.000 1.076 335 L CA 1.807 56.388 54.840 -0.431 0.000 0.758 335 L CB -0.114 41.443 42.059 -0.835 0.000 0.890 335 L HN 0.227 nan 8.230 nan 0.000 0.433 336 G N -2.172 106.490 108.800 -0.230 0.000 3.042 336 G HA2 -0.053 3.908 3.960 0.002 0.000 0.212 336 G HA3 -0.053 3.908 3.960 0.002 0.000 0.212 336 G C 0.022 174.914 174.900 -0.015 0.000 1.166 336 G CA -0.423 44.613 45.100 -0.107 0.000 0.767 336 G HN 0.178 nan 8.290 nan 0.000 0.546 337 Y N 1.034 121.156 120.300 -0.297 0.000 2.480 337 Y HA 0.171 4.722 4.550 0.002 0.000 0.338 337 Y C 1.260 176.933 175.900 -0.377 0.000 1.220 337 Y CA -0.695 57.118 58.100 -0.478 0.000 1.430 337 Y CB 0.225 38.262 38.460 -0.705 0.000 1.311 337 Y HN 0.420 nan 8.280 nan 0.000 0.575 338 H N 1.540 120.621 119.070 0.019 0.000 2.819 338 H HA -0.191 4.367 4.556 0.003 0.000 0.315 338 H C 0.797 176.113 175.328 -0.020 0.000 1.242 338 H CA 0.833 56.886 56.048 0.008 0.000 1.157 338 H CB -1.774 28.005 29.762 0.028 0.000 1.451 338 H HN 0.711 nan 8.280 nan 0.000 0.430 339 I N -1.139 119.436 120.570 0.009 0.000 2.400 339 I HA -0.087 4.084 4.170 0.002 0.000 0.248 339 I C 0.445 176.471 176.117 -0.153 0.000 1.109 339 I CA 1.112 62.339 61.300 -0.122 0.000 1.425 339 I CB 0.152 38.033 38.000 -0.200 0.000 1.094 339 I HN 0.022 nan 8.210 nan 0.000 0.425 340 Y N -0.361 120.058 120.300 0.198 0.000 2.446 340 Y HA 0.390 4.941 4.550 0.002 0.000 0.345 340 Y C 0.289 176.254 175.900 0.107 0.000 0.984 340 Y CA -1.611 56.568 58.100 0.132 0.000 1.058 340 Y CB 1.564 40.097 38.460 0.122 0.000 1.220 340 Y HN -0.263 nan 8.280 nan 0.000 0.455 341 S N 1.242 117.088 115.700 0.243 0.000 2.545 341 S HA 0.410 4.882 4.470 0.002 0.000 0.275 341 S C 0.134 174.798 174.600 0.107 0.000 1.299 341 S CA 0.079 58.362 58.200 0.138 0.000 1.048 341 S CB -0.045 63.203 63.200 0.080 0.000 0.938 341 S HN 0.838 nan 8.310 nan 0.000 0.496 342 S N 2.270 118.020 115.700 0.082 0.000 3.749 342 S HA -0.117 4.355 4.470 0.002 0.000 0.348 342 S C -0.726 173.902 174.600 0.046 0.000 1.045 342 S CA 0.927 59.157 58.200 0.049 0.000 1.051 342 S CB -1.696 61.519 63.200 0.025 0.000 0.898 342 S HN 0.829 nan 8.310 nan 0.000 0.472 343 D N 1.053 121.505 120.400 0.086 0.000 2.419 343 D HA 0.632 5.273 4.640 0.002 0.000 0.234 343 D C -2.120 174.244 176.300 0.107 0.000 1.014 343 D CA -1.342 52.710 54.000 0.086 0.000 0.919 343 D CB 1.082 41.964 40.800 0.137 0.000 1.366 343 D HN 0.077 nan 8.370 nan 0.000 0.490 344 P HA 0.306 nan 4.420 nan 0.000 0.272 344 P C -2.583 174.819 177.300 0.170 0.000 1.230 344 P CA -1.047 62.108 63.100 0.092 0.000 0.788 344 P CB -0.579 31.162 31.700 0.068 0.000 0.949 345 P HA 0.154 nan 4.420 nan 0.000 0.268 345 P C -0.657 176.758 177.300 0.192 0.000 1.208 345 P CA 0.461 63.587 63.100 0.043 0.000 0.777 345 P CB 0.071 31.748 31.700 -0.040 0.000 0.875 346 F N -1.963 117.997 119.950 0.017 0.000 2.754 346 F HA 0.635 5.163 4.527 0.002 0.000 0.320 346 F C -0.723 175.104 175.800 0.044 0.000 1.156 346 F CA -1.333 56.689 58.000 0.037 0.000 0.950 346 F CB 1.133 40.172 39.000 0.064 0.000 1.388 346 F HN 0.131 nan 8.300 nan 0.000 0.485 347 E N 0.803 121.111 120.200 0.181 0.000 2.191 347 E HA 0.648 5.000 4.350 0.002 0.000 0.274 347 E C -1.513 175.186 176.600 0.166 0.000 0.948 347 E CA -1.099 55.348 56.400 0.077 0.000 0.802 347 E CB 2.519 32.261 29.700 0.070 0.000 1.137 347 E HN 0.498 nan 8.360 nan 0.000 0.397 348 V N 3.200 123.175 119.914 0.103 0.000 2.495 348 V HA 0.315 4.437 4.120 0.002 0.000 0.298 348 V C -0.083 176.115 176.094 0.174 0.000 1.031 348 V CA -0.744 61.652 62.300 0.161 0.000 0.871 348 V CB 1.710 33.602 31.823 0.115 0.000 0.988 348 V HN 0.589 nan 8.190 nan 0.000 0.432 349 R N 2.649 123.231 120.500 0.137 0.000 2.389 349 R HA 0.479 4.820 4.340 0.002 0.000 0.295 349 R C 0.693 177.098 176.300 0.176 0.000 1.075 349 R CA 0.410 56.568 56.100 0.097 0.000 1.005 349 R CB 0.841 31.167 30.300 0.045 0.000 0.987 349 R HN 0.918 nan 8.270 nan 0.000 0.452 350 G N 1.647 110.554 108.800 0.178 0.000 2.783 350 G HA2 0.264 4.225 3.960 0.002 0.000 0.182 350 G HA3 0.264 4.225 3.960 0.002 0.000 0.182 350 G C 0.465 175.458 174.900 0.155 0.000 1.516 350 G CA 0.210 45.486 45.100 0.293 0.000 1.079 350 G HN 0.702 nan 8.290 nan 0.000 0.573 351 A N -0.674 122.237 122.820 0.152 0.000 2.119 351 A HA 0.243 4.564 4.320 0.002 0.000 0.216 351 A C 0.997 178.637 177.584 0.093 0.000 1.152 351 A CA 1.546 53.648 52.037 0.109 0.000 0.708 351 A CB -0.650 18.415 19.000 0.108 0.000 0.805 351 A HN 0.781 nan 8.150 nan 0.000 0.460 352 N N -2.533 116.225 118.700 0.096 0.000 2.902 352 N HA 0.204 4.945 4.740 0.002 0.000 0.268 352 N C 0.222 175.708 175.510 -0.041 0.000 1.450 352 N CA -0.164 52.932 53.050 0.077 0.000 0.819 352 N CB 0.074 38.711 38.487 0.250 0.000 1.540 352 N HN 0.100 nan 8.380 nan 0.000 0.545 353 Q N -1.071 118.548 119.800 -0.303 0.000 2.364 353 Q HA -0.018 4.323 4.340 0.002 0.000 0.207 353 Q C -0.175 175.510 176.000 -0.524 0.000 0.970 353 Q CA 0.873 56.372 55.803 -0.506 0.000 0.888 353 Q CB -0.103 28.180 28.738 -0.758 0.000 0.951 353 Q HN 0.693 nan 8.270 nan 0.000 0.469 354 W N 1.060 122.344 121.300 -0.028 0.000 3.139 354 W HA 0.337 4.999 4.660 0.002 0.000 0.260 354 W C 0.227 176.694 176.519 -0.086 0.000 1.312 354 W CA -0.306 57.011 57.345 -0.046 0.000 1.606 354 W CB 0.330 29.767 29.460 -0.038 0.000 1.118 354 W HN 0.034 nan 8.180 nan 0.000 0.675 355 I N 1.716 122.312 120.570 0.044 0.000 2.312 355 I HA 0.170 4.341 4.170 0.002 0.000 0.290 355 I C -0.198 175.787 176.117 -0.221 0.000 1.008 355 I CA -0.126 61.101 61.300 -0.121 0.000 1.226 355 I CB 0.824 38.765 38.000 -0.100 0.000 1.371 355 I HN -0.406 nan 8.210 nan 0.000 0.468 356 K N 6.252 126.451 120.400 -0.334 0.000 2.397 356 K HA 0.613 4.935 4.320 0.002 0.000 0.253 356 K C -1.382 174.957 176.600 -0.435 0.000 0.932 356 K CA -0.534 55.603 56.287 -0.250 0.000 0.795 356 K CB 2.202 34.633 32.500 -0.115 0.000 1.159 356 K HN 0.210 nan 8.250 nan 0.000 0.424 357 F N 1.699 121.641 119.950 -0.015 0.000 2.482 357 F HA 0.347 4.876 4.527 0.002 0.000 0.331 357 F C 0.501 176.270 175.800 -0.052 0.000 1.115 357 F CA -0.880 57.103 58.000 -0.028 0.000 0.955 357 F CB 1.564 40.541 39.000 -0.038 0.000 1.136 357 F HN 0.219 nan 8.300 nan 0.000 0.452 358 K N 1.891 122.384 120.400 0.155 0.000 2.368 358 K HA 0.231 4.552 4.320 0.002 0.000 0.282 358 K C -0.342 176.263 176.600 0.008 0.000 1.035 358 K CA 0.126 56.445 56.287 0.054 0.000 0.973 358 K CB 0.806 33.355 32.500 0.083 0.000 0.957 358 K HN 0.645 nan 8.250 nan 0.000 0.474 359 S N 3.847 119.341 115.700 -0.343 0.000 2.456 359 S HA 0.402 4.874 4.470 0.002 0.000 0.316 359 S C -0.915 173.316 174.600 -0.615 0.000 1.089 359 S CA -0.819 57.035 58.200 -0.578 0.000 1.101 359 S CB 0.741 63.219 63.200 -1.204 0.000 0.995 359 S HN 0.450 nan 8.310 nan 0.000 0.468 360 V N 2.850 122.323 119.914 -0.736 0.000 2.769 360 V HA 0.765 4.887 4.120 0.002 0.000 0.312 360 V C 0.307 176.138 176.094 -0.438 0.000 1.061 360 V CA -0.652 61.291 62.300 -0.595 0.000 0.931 360 V CB 1.500 32.868 31.823 -0.757 0.000 1.010 360 V HN 0.751 nan 8.190 nan 0.000 0.433 361 S N 0.000 115.617 115.700 -0.138 0.000 2.498 361 S HA 0.000 4.471 4.470 0.002 0.000 0.327 361 S CA 0.000 58.235 58.200 0.058 0.000 1.107 361 S CB 0.000 63.255 63.200 0.092 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517