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 1de5_1_D DATA FIRST_RESID 11 DATA SEQUENCE TQLEQAWELA KQRFAAVGID VEEALRQLDR LPVSMHCWQG DDVSGFENPE DATA SEQUENCE GSLTGGIQAT GNYPGKARNA SELRADLEQA MRLIPGPKRL NLHAIYLESD DATA SEQUENCE TPVSRDQIKP EHFKNWVEWA KANQLGLDFN PSCFSHPLSA DGFTLSHADD DATA SEQUENCE SIRQFWIDHC KASRRVSAYF GEQLGTPSVM NIWIPDGMKD ITVDRLAPRQ DATA SEQUENCE RLLAALDEVI SEKLNPAHHI DAVESKLFGI GAESYTVGSN EFYMGYATSR DATA SEQUENCE QTALCLDAGH FHPTEVISDK ISAAMLYVPQ LLLHVSRPVR WDSDHVVLLD DATA SEQUENCE DETQAIASEI VRHDLFDRVH IGLDFFDASI NRIAAWVIGT RNMKKALLRA DATA SEQUENCE LLEPTAELRK LEAPGDYTAR LALLEEQKSL PWQAVWEMYC QRHDTPAGSE DATA SEQUENCE WLESVRAYEK EILSRR 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.720 174.700 0.034 0.000 1.109 11 T CA 0.000 62.113 62.100 0.022 0.000 1.349 11 T CB 0.000 68.879 68.868 0.018 0.000 0.612 12 Q N 0.788 120.605 119.800 0.029 0.000 2.014 12 Q HA -0.093 4.251 4.340 0.006 0.000 0.207 12 Q C 2.229 178.261 176.000 0.052 0.000 0.993 12 Q CA 2.129 57.953 55.803 0.035 0.000 0.850 12 Q CB -0.342 28.412 28.738 0.027 0.000 0.916 12 Q HN 0.501 nan 8.270 nan 0.000 0.417 13 L N 0.917 122.168 121.223 0.047 0.000 2.043 13 L HA -0.296 4.047 4.340 0.006 0.000 0.212 13 L C 2.470 179.402 176.870 0.103 0.000 1.075 13 L CA 2.088 56.966 54.840 0.063 0.000 0.752 13 L CB -0.257 41.816 42.059 0.023 0.000 0.891 13 L HN 0.285 nan 8.230 nan 0.000 0.432 14 E N -0.478 119.769 120.200 0.079 0.000 2.038 14 E HA -0.311 4.043 4.350 0.006 0.000 0.195 14 E C 2.043 178.757 176.600 0.189 0.000 1.000 14 E CA 1.963 58.434 56.400 0.120 0.000 0.803 14 E CB -0.289 29.453 29.700 0.071 0.000 0.750 14 E HN 0.649 nan 8.360 nan 0.000 0.448 15 Q N 0.397 120.271 119.800 0.122 0.000 2.061 15 Q HA -0.145 4.199 4.340 0.006 0.000 0.204 15 Q C 2.430 178.502 176.000 0.119 0.000 0.984 15 Q CA 1.573 57.439 55.803 0.104 0.000 0.846 15 Q CB -0.403 28.372 28.738 0.062 0.000 0.902 15 Q HN 0.439 nan 8.270 nan 0.000 0.421 16 A N 1.584 124.480 122.820 0.126 0.000 1.948 16 A HA -0.219 4.105 4.320 0.006 0.000 0.220 16 A C 1.779 179.476 177.584 0.188 0.000 1.177 16 A CA 1.396 53.508 52.037 0.125 0.000 0.636 16 A CB -1.241 17.822 19.000 0.104 0.000 0.815 16 A HN 0.751 nan 8.150 nan 0.000 0.449 17 W N 0.728 122.057 121.300 0.048 0.000 2.354 17 W HA -0.150 4.514 4.660 0.006 0.000 0.315 17 W C 1.806 178.370 176.519 0.074 0.000 1.206 17 W CA 1.802 59.189 57.345 0.069 0.000 1.290 17 W CB -0.205 29.287 29.460 0.054 0.000 1.152 17 W HN 0.383 nan 8.180 nan 0.000 0.489 18 E N 1.014 121.236 120.200 0.037 0.000 2.058 18 E HA -0.237 4.116 4.350 0.006 0.000 0.194 18 E C 2.297 178.815 176.600 -0.136 0.000 0.997 18 E CA 1.722 58.048 56.400 -0.122 0.000 0.801 18 E CB -0.983 28.733 29.700 0.026 0.000 0.746 18 E HN 0.430 nan 8.360 nan 0.000 0.450 19 L N 0.475 121.665 121.223 -0.054 0.000 1.971 19 L HA -0.237 4.107 4.340 0.006 0.000 0.215 19 L C 2.647 179.459 176.870 -0.096 0.000 1.072 19 L CA 1.500 56.304 54.840 -0.060 0.000 0.758 19 L CB -0.698 41.344 42.059 -0.029 0.000 0.889 19 L HN 0.091 nan 8.230 nan 0.000 0.433 20 A N 0.007 122.787 122.820 -0.067 0.000 1.948 20 A HA -0.304 4.020 4.320 0.006 0.000 0.220 20 A C 2.367 179.949 177.584 -0.004 0.000 1.177 20 A CA 2.270 54.300 52.037 -0.013 0.000 0.636 20 A CB -0.594 18.502 19.000 0.161 0.000 0.815 20 A HN 0.408 nan 8.150 nan 0.000 0.449 21 K N -0.603 119.630 120.400 -0.278 0.000 2.103 21 K HA -0.227 4.097 4.320 0.006 0.000 0.207 21 K C 2.202 178.718 176.600 -0.140 0.000 1.048 21 K CA 1.821 57.879 56.287 -0.381 0.000 0.930 21 K CB -0.186 31.900 32.500 -0.690 0.000 0.716 21 K HN 0.681 nan 8.250 nan 0.000 0.444 22 Q N -0.370 119.355 119.800 -0.126 0.000 2.033 22 Q HA -0.054 4.289 4.340 0.006 0.000 0.196 22 Q C 2.191 178.148 176.000 -0.071 0.000 0.970 22 Q CA 0.730 56.486 55.803 -0.079 0.000 0.828 22 Q CB -0.012 28.681 28.738 -0.075 0.000 0.895 22 Q HN 0.178 nan 8.270 nan 0.000 0.440 23 R N 0.343 120.764 120.500 -0.131 0.000 2.134 23 R HA -0.192 4.152 4.340 0.006 0.000 0.248 23 R C 2.069 178.255 176.300 -0.191 0.000 1.143 23 R CA 1.608 57.578 56.100 -0.217 0.000 0.957 23 R CB -0.999 29.064 30.300 -0.395 0.000 0.867 23 R HN 0.315 nan 8.270 nan 0.000 0.441 24 F N 0.430 120.346 119.950 -0.057 0.000 2.113 24 F HA -0.163 4.368 4.527 0.007 0.000 0.297 24 F C 2.687 178.462 175.800 -0.040 0.000 1.103 24 F CA 0.973 58.949 58.000 -0.041 0.000 1.248 24 F CB -0.457 38.511 39.000 -0.053 0.000 0.999 24 F HN 0.105 nan 8.300 nan 0.000 0.475 25 A N 0.313 123.212 122.820 0.132 0.000 1.908 25 A HA -0.208 4.116 4.320 0.006 0.000 0.218 25 A C 2.320 179.930 177.584 0.043 0.000 1.181 25 A CA 1.778 53.852 52.037 0.062 0.000 0.627 25 A CB -1.365 17.645 19.000 0.017 0.000 0.818 25 A HN 0.341 nan 8.150 nan 0.000 0.445 26 A N -0.463 122.368 122.820 0.018 0.000 2.139 26 A HA 0.025 4.349 4.320 0.006 0.000 0.221 26 A C 1.712 179.304 177.584 0.012 0.000 1.159 26 A CA 1.900 53.936 52.037 -0.002 0.000 0.662 26 A CB -0.852 18.129 19.000 -0.032 0.000 0.796 26 A HN 1.391 nan 8.150 nan 0.000 0.463 27 V N -5.020 114.920 119.914 0.044 0.000 2.915 27 V HA 0.623 4.747 4.120 0.006 0.000 0.364 27 V C 0.860 176.997 176.094 0.072 0.000 1.354 27 V CA 0.498 62.830 62.300 0.053 0.000 1.213 27 V CB -0.735 31.122 31.823 0.056 0.000 1.268 27 V HN 1.499 nan 8.190 nan 0.000 0.557 28 G N 1.221 110.057 108.800 0.060 0.000 2.148 28 G HA2 -0.201 3.763 3.960 0.006 0.000 0.254 28 G HA3 -0.201 3.763 3.960 0.006 0.000 0.254 28 G C -0.111 174.824 174.900 0.058 0.000 0.981 28 G CA 0.469 45.598 45.100 0.049 0.000 0.670 28 G HN 0.572 nan 8.290 nan 0.000 0.528 29 I N 1.314 121.942 120.570 0.096 0.000 2.339 29 I HA 0.303 4.476 4.170 0.006 0.000 0.290 29 I C -0.407 175.730 176.117 0.035 0.000 0.994 29 I CA -1.162 60.180 61.300 0.070 0.000 1.191 29 I CB 1.507 39.574 38.000 0.111 0.000 1.343 29 I HN 0.078 nan 8.210 nan 0.000 0.458 30 D N 6.512 126.908 120.400 -0.006 0.000 2.393 30 D HA 0.100 4.743 4.640 0.006 0.000 0.232 30 D C 1.247 177.523 176.300 -0.040 0.000 1.192 30 D CA -0.345 53.650 54.000 -0.010 0.000 0.882 30 D CB 1.246 42.052 40.800 0.009 0.000 1.038 30 D HN 0.388 nan 8.370 nan 0.000 0.499 31 V N 2.245 122.109 119.914 -0.084 0.000 2.490 31 V HA -0.133 3.991 4.120 0.006 0.000 0.250 31 V C 1.754 177.926 176.094 0.131 0.000 1.061 31 V CA 1.083 63.332 62.300 -0.084 0.000 1.064 31 V CB -0.350 31.334 31.823 -0.232 0.000 0.670 31 V HN 0.339 nan 8.190 nan 0.000 0.461 32 E N 0.785 121.086 120.200 0.167 0.000 2.051 32 E HA -0.246 4.108 4.350 0.006 0.000 0.192 32 E C 2.210 178.895 176.600 0.141 0.000 0.991 32 E CA 1.869 58.413 56.400 0.239 0.000 0.799 32 E CB -0.265 29.553 29.700 0.197 0.000 0.748 32 E HN 0.792 nan 8.360 nan 0.000 0.449 33 E N 0.972 121.220 120.200 0.079 0.000 2.160 33 E HA -0.131 4.222 4.350 0.006 0.000 0.195 33 E C 1.792 178.420 176.600 0.047 0.000 0.991 33 E CA 1.311 57.740 56.400 0.048 0.000 0.810 33 E CB -0.213 29.501 29.700 0.023 0.000 0.742 33 E HN 0.211 nan 8.360 nan 0.000 0.466 34 A N 0.575 123.417 122.820 0.036 0.000 1.873 34 A HA -0.115 4.209 4.320 0.006 0.000 0.215 34 A C 2.287 179.896 177.584 0.040 0.000 1.186 34 A CA 1.354 53.401 52.037 0.017 0.000 0.616 34 A CB -0.749 18.227 19.000 -0.040 0.000 0.823 34 A HN 0.336 nan 8.150 nan 0.000 0.442 35 L N -1.120 120.163 121.223 0.099 0.000 2.013 35 L HA -0.255 4.088 4.340 0.006 0.000 0.212 35 L C 2.878 179.848 176.870 0.168 0.000 1.073 35 L CA 1.963 56.889 54.840 0.143 0.000 0.753 35 L CB -0.672 41.555 42.059 0.281 0.000 0.890 35 L HN 0.436 nan 8.230 nan 0.000 0.432 36 R N -0.424 120.156 120.500 0.133 0.000 2.080 36 R HA -0.187 4.157 4.340 0.006 0.000 0.236 36 R C 2.433 178.788 176.300 0.091 0.000 1.137 36 R CA 1.489 57.652 56.100 0.105 0.000 0.943 36 R CB -0.123 30.212 30.300 0.058 0.000 0.846 36 R HN 0.436 nan 8.270 nan 0.000 0.431 37 Q N 0.213 120.059 119.800 0.077 0.000 2.170 37 Q HA -0.176 4.167 4.340 0.006 0.000 0.203 37 Q C 2.120 178.238 176.000 0.197 0.000 0.976 37 Q CA 0.922 56.801 55.803 0.127 0.000 0.858 37 Q CB -0.211 28.632 28.738 0.174 0.000 0.907 37 Q HN 0.237 nan 8.270 nan 0.000 0.433 38 L N 1.576 122.847 121.223 0.079 0.000 2.141 38 L HA -0.125 4.219 4.340 0.006 0.000 0.209 38 L C 1.241 178.177 176.870 0.111 0.000 1.094 38 L CA 1.740 56.568 54.840 -0.020 0.000 0.763 38 L CB -0.417 41.413 42.059 -0.381 0.000 0.908 38 L HN -0.001 nan 8.230 nan 0.000 0.437 39 D N -0.341 120.186 120.400 0.212 0.000 2.392 39 D HA -0.065 4.579 4.640 0.006 0.000 0.228 39 D C 1.530 177.935 176.300 0.174 0.000 1.003 39 D CA 0.597 54.753 54.000 0.261 0.000 0.917 39 D CB 0.064 41.029 40.800 0.274 0.000 0.890 39 D HN 0.449 nan 8.370 nan 0.000 0.532 40 R N -0.319 120.291 120.500 0.183 0.000 2.427 40 R HA 0.262 4.605 4.340 0.006 0.000 0.262 40 R C 0.036 176.489 176.300 0.253 0.000 0.943 40 R CA -0.049 56.167 56.100 0.193 0.000 1.081 40 R CB 0.659 31.047 30.300 0.147 0.000 1.166 40 R HN 0.010 nan 8.270 nan 0.000 0.534 41 L N 2.213 123.543 121.223 0.177 0.000 2.445 41 L HA 0.403 4.747 4.340 0.006 0.000 0.252 41 L C -2.487 174.415 176.870 0.053 0.000 1.105 41 L CA -2.045 52.848 54.840 0.088 0.000 0.943 41 L CB 1.264 43.324 42.059 0.001 0.000 1.277 41 L HN -0.227 nan 8.230 nan 0.000 0.465 42 P HA 0.241 nan 4.420 nan 0.000 0.277 42 P C -0.603 176.710 177.300 0.022 0.000 1.240 42 P CA -0.283 62.840 63.100 0.039 0.000 0.798 42 P CB 1.548 33.273 31.700 0.041 0.000 0.979 43 V N 1.448 121.368 119.914 0.010 0.000 2.495 43 V HA 0.300 4.424 4.120 0.006 0.000 0.298 43 V C 0.377 176.461 176.094 -0.017 0.000 1.031 43 V CA -0.435 61.865 62.300 0.001 0.000 0.871 43 V CB 1.732 33.556 31.823 0.003 0.000 0.988 43 V HN 0.486 nan 8.190 nan 0.000 0.432 44 S N 6.097 121.791 115.700 -0.010 0.000 2.399 44 S HA 0.491 4.965 4.470 0.006 0.000 0.301 44 S C -0.013 174.539 174.600 -0.079 0.000 1.093 44 S CA -0.591 57.590 58.200 -0.032 0.000 1.077 44 S CB -0.179 63.029 63.200 0.014 0.000 0.980 44 S HN 0.606 nan 8.310 nan 0.000 0.494 45 M N 6.472 125.984 119.600 -0.147 0.000 2.217 45 M HA 0.177 4.660 4.480 0.006 0.000 0.352 45 M C 0.383 176.503 176.300 -0.300 0.000 1.376 45 M CA -0.504 54.658 55.300 -0.230 0.000 1.107 45 M CB 0.286 32.589 32.600 -0.496 0.000 1.723 45 M HN 0.630 nan 8.290 nan 0.000 0.461 46 H N 2.183 120.879 119.070 -0.623 0.000 2.803 46 H HA 0.084 4.644 4.556 0.006 0.000 0.330 46 H C 1.043 175.939 175.328 -0.720 0.000 1.057 46 H CA -1.153 54.199 56.048 -1.161 0.000 1.458 46 H CB 0.120 28.532 29.762 -2.250 0.000 1.470 46 H HN 1.020 nan 8.280 nan 0.000 0.560 47 C N 2.451 121.405 119.300 -0.577 0.000 2.450 47 C HA -0.065 4.399 4.460 0.006 0.000 0.279 47 C C 2.361 177.253 174.990 -0.165 0.000 1.335 47 C CA 0.047 58.885 59.018 -0.300 0.000 1.749 47 C CB -1.905 25.537 27.740 -0.497 0.000 1.963 47 C HN 0.986 nan 8.230 nan 0.000 0.501 48 W N 2.271 123.420 121.300 -0.252 0.000 2.538 48 W HA -0.020 4.644 4.660 0.007 0.000 0.254 48 W C 2.110 178.570 176.519 -0.098 0.000 1.249 48 W CA 0.929 58.193 57.345 -0.135 0.000 1.253 48 W CB -0.949 28.446 29.460 -0.108 0.000 1.130 48 W HN 0.412 nan 8.180 nan 0.000 0.618 49 Q N 1.806 121.312 119.800 -0.491 0.000 2.230 49 Q HA 0.051 4.394 4.340 0.006 0.000 0.202 49 Q C 2.256 177.877 176.000 -0.632 0.000 0.963 49 Q CA 2.273 57.718 55.803 -0.597 0.000 0.866 49 Q CB -0.886 27.143 28.738 -1.183 0.000 0.931 49 Q HN 0.313 nan 8.270 nan 0.000 0.452 50 G N 0.533 108.965 108.800 -0.614 0.000 2.470 50 G HA2 -0.196 3.767 3.960 0.006 0.000 0.220 50 G HA3 -0.196 3.767 3.960 0.006 0.000 0.220 50 G C 0.560 175.482 174.900 0.036 0.000 1.121 50 G CA 1.034 45.952 45.100 -0.304 0.000 0.766 50 G HN 0.642 nan 8.290 nan 0.000 0.553 51 D N -0.847 119.635 120.400 0.138 0.000 2.620 51 D HA 0.090 4.733 4.640 0.006 0.000 0.260 51 D C -0.316 176.076 176.300 0.154 0.000 1.367 51 D CA -0.265 53.850 54.000 0.191 0.000 0.805 51 D CB -0.459 40.515 40.800 0.290 0.000 1.096 51 D HN 0.072 nan 8.370 nan 0.000 0.488 52 D N 0.830 121.304 120.400 0.124 0.000 2.708 52 D HA -0.178 4.466 4.640 0.006 0.000 0.236 52 D C 0.825 177.161 176.300 0.060 0.000 1.146 52 D CA 0.952 55.024 54.000 0.119 0.000 0.662 52 D CB -1.938 38.937 40.800 0.124 0.000 1.059 52 D HN 0.366 nan 8.370 nan 0.000 0.428 53 V N -2.306 117.680 119.914 0.120 0.000 4.654 53 V HA -0.371 3.753 4.120 0.006 0.000 0.261 53 V C 2.012 178.136 176.094 0.051 0.000 0.471 53 V CA 1.585 63.937 62.300 0.088 0.000 0.802 53 V CB -2.458 29.182 31.823 -0.306 0.000 0.768 53 V HN 0.426 nan 8.190 nan 0.000 1.286 54 S N -0.373 115.356 115.700 0.047 0.000 2.357 54 S HA 0.367 4.841 4.470 0.006 0.000 0.221 54 S C 1.415 175.896 174.600 -0.199 0.000 1.031 54 S CA 1.580 59.764 58.200 -0.026 0.000 0.982 54 S CB 0.125 63.347 63.200 0.038 0.000 0.853 54 S HN 2.337 nan 8.310 nan 0.000 0.458 55 G N 0.413 108.875 108.800 -0.563 0.000 2.796 55 G HA2 -0.154 3.810 3.960 0.006 0.000 0.571 55 G HA3 -0.154 3.810 3.960 0.006 0.000 0.571 55 G C -0.135 174.405 174.900 -0.600 0.000 1.370 55 G CA -0.237 44.182 45.100 -1.136 0.000 0.856 55 G HN 0.222 nan 8.290 nan 0.000 0.538 56 F N -0.123 119.654 119.950 -0.288 0.000 2.717 56 F HA 0.303 4.834 4.527 0.006 0.000 0.297 56 F C 2.295 178.055 175.800 -0.068 0.000 1.113 56 F CA 0.708 58.647 58.000 -0.101 0.000 1.319 56 F CB -0.290 38.706 39.000 -0.007 0.000 1.097 56 F HN 0.689 nan 8.300 nan 0.000 0.595 57 E N 0.690 120.924 120.200 0.056 0.000 2.013 57 E HA -0.270 4.084 4.350 0.006 0.000 0.202 57 E C 0.746 177.362 176.600 0.027 0.000 1.018 57 E CA 1.574 57.995 56.400 0.036 0.000 0.834 57 E CB -0.099 29.604 29.700 0.005 0.000 0.770 57 E HN 0.107 nan 8.360 nan 0.000 0.459 58 N N -0.476 118.226 118.700 0.004 0.000 2.642 58 N HA 0.127 4.870 4.740 0.006 0.000 0.308 58 N C -2.378 173.138 175.510 0.009 0.000 1.914 58 N CA -1.534 51.517 53.050 0.003 0.000 0.893 58 N CB 0.602 39.080 38.487 -0.014 0.000 1.322 58 N HN -0.106 nan 8.380 nan 0.000 0.490 59 P HA -0.233 nan 4.420 nan 0.000 0.211 59 P C -0.538 176.785 177.300 0.038 0.000 0.948 59 P CA 1.520 64.649 63.100 0.048 0.000 1.010 59 P CB 0.031 31.793 31.700 0.105 0.000 0.737 60 E N -0.075 120.149 120.200 0.040 0.000 1.985 60 E HA 0.266 4.620 4.350 0.006 0.000 0.268 60 E C 0.912 177.525 176.600 0.021 0.000 1.219 60 E CA 0.528 56.948 56.400 0.032 0.000 0.942 60 E CB -0.337 29.381 29.700 0.030 0.000 1.045 60 E HN 0.406 nan 8.360 nan 0.000 0.413 61 G N 1.188 110.001 108.800 0.022 0.000 2.593 61 G HA2 0.007 3.971 3.960 0.006 0.000 0.189 61 G HA3 0.007 3.971 3.960 0.006 0.000 0.189 61 G C -0.008 174.906 174.900 0.023 0.000 1.560 61 G CA -0.053 45.056 45.100 0.015 0.000 0.648 61 G HN 0.342 nan 8.290 nan 0.000 1.097 62 S N -0.731 114.991 115.700 0.036 0.000 2.717 62 S HA -0.084 4.390 4.470 0.006 0.000 0.819 62 S C -1.003 173.640 174.600 0.070 0.000 0.709 62 S CA -0.727 57.502 58.200 0.048 0.000 1.600 62 S CB -0.718 62.506 63.200 0.041 0.000 1.144 62 S HN 1.183 nan 8.310 nan 0.000 0.471 63 L N 4.779 126.046 121.223 0.074 0.000 2.500 63 L HA 0.624 4.968 4.340 0.006 0.000 0.272 63 L C 0.561 177.490 176.870 0.098 0.000 1.149 63 L CA 1.514 56.407 54.840 0.089 0.000 0.897 63 L CB 0.444 42.531 42.059 0.046 0.000 1.178 63 L HN 0.674 nan 8.230 nan 0.000 0.473 64 T N 2.919 117.566 114.554 0.156 0.000 2.901 64 T HA 0.741 5.095 4.350 0.006 0.000 0.293 64 T C 0.362 175.147 174.700 0.142 0.000 1.084 64 T CA 0.042 62.220 62.100 0.129 0.000 1.008 64 T CB 1.615 70.564 68.868 0.134 0.000 1.170 64 T HN 0.869 nan 8.240 nan 0.000 0.509 65 G N -0.231 108.621 108.800 0.086 0.000 2.318 65 G HA2 0.232 4.196 3.960 0.006 0.000 0.172 65 G HA3 0.232 4.196 3.960 0.006 0.000 0.172 65 G C 0.904 175.865 174.900 0.103 0.000 1.002 65 G CA 0.495 45.648 45.100 0.090 0.000 0.697 65 G HN 1.900 nan 8.290 nan 0.000 0.483 66 G N -0.317 108.516 108.800 0.055 0.000 2.157 66 G HA2 -0.078 3.886 3.960 0.006 0.000 0.239 66 G HA3 -0.078 3.886 3.960 0.006 0.000 0.239 66 G C 0.486 175.440 174.900 0.091 0.000 0.982 66 G CA 0.690 45.816 45.100 0.042 0.000 0.650 66 G HN 1.983 nan 8.290 nan 0.000 0.527 67 I N -2.696 117.927 120.570 0.089 0.000 2.607 67 I HA 0.915 5.088 4.170 0.006 0.000 0.305 67 I C -0.191 176.063 176.117 0.228 0.000 0.995 67 I CA -1.119 60.272 61.300 0.151 0.000 1.148 67 I CB 1.731 39.726 38.000 -0.008 0.000 1.323 67 I HN 0.080 nan 8.210 nan 0.000 0.461 68 Q N 2.622 122.687 119.800 0.442 0.000 2.522 68 Q HA 0.681 5.024 4.340 0.006 0.000 0.285 68 Q C -1.685 174.630 176.000 0.526 0.000 0.982 68 Q CA -1.073 54.968 55.803 0.396 0.000 0.805 68 Q CB 2.627 31.575 28.738 0.349 0.000 1.457 68 Q HN 0.945 nan 8.270 nan 0.000 0.394 69 A N 1.329 124.370 122.820 0.367 0.000 2.311 69 A HA 0.741 5.065 4.320 0.006 0.000 0.306 69 A C -0.718 176.990 177.584 0.207 0.000 1.189 69 A CA -0.333 51.910 52.037 0.344 0.000 0.791 69 A CB 1.114 20.308 19.000 0.323 0.000 1.172 69 A HN 0.493 nan 8.150 nan 0.000 0.481 70 T N 0.920 115.570 114.554 0.160 0.000 2.918 70 T HA 0.847 5.201 4.350 0.006 0.000 0.286 70 T C 0.372 175.123 174.700 0.086 0.000 1.026 70 T CA 0.440 62.611 62.100 0.119 0.000 1.031 70 T CB 1.609 70.554 68.868 0.128 0.000 1.046 70 T HN 2.270 nan 8.240 nan 0.000 0.479 71 G N 1.528 110.380 108.800 0.087 0.000 2.612 71 G HA2 -0.090 3.874 3.960 0.006 0.000 0.686 71 G HA3 -0.090 3.874 3.960 0.006 0.000 0.686 71 G C -0.744 174.220 174.900 0.106 0.000 1.274 71 G CA -0.915 44.239 45.100 0.091 0.000 0.849 71 G HN 0.740 nan 8.290 nan 0.000 0.595 72 N N -0.638 118.133 118.700 0.119 0.000 2.588 72 N HA 0.237 4.981 4.740 0.006 0.000 0.298 72 N C -0.577 174.998 175.510 0.109 0.000 1.718 72 N CA -0.442 52.667 53.050 0.099 0.000 0.888 72 N CB 0.717 39.241 38.487 0.062 0.000 1.389 72 N HN 0.581 nan 8.380 nan 0.000 0.491 73 Y N 2.986 123.308 120.300 0.036 0.000 2.544 73 Y HA 0.156 4.710 4.550 0.006 0.000 0.330 73 Y C -1.886 174.039 175.900 0.043 0.000 1.136 73 Y CA -1.437 56.685 58.100 0.037 0.000 1.417 73 Y CB 0.499 38.979 38.460 0.034 0.000 1.229 73 Y HN 0.214 nan 8.280 nan 0.000 0.532 74 P HA 0.259 nan 4.420 nan 0.000 0.274 74 P C 0.296 177.575 177.300 -0.036 0.000 1.246 74 P CA 0.634 63.626 63.100 -0.181 0.000 0.795 74 P CB 1.118 32.660 31.700 -0.265 0.000 1.006 75 G N -0.487 108.334 108.800 0.036 0.000 2.179 75 G HA2 -0.202 3.762 3.960 0.006 0.000 0.220 75 G HA3 -0.202 3.762 3.960 0.006 0.000 0.220 75 G C 0.196 175.184 174.900 0.147 0.000 0.990 75 G CA 0.187 45.351 45.100 0.107 0.000 0.646 75 G HN 0.881 nan 8.290 nan 0.000 0.517 76 K N 0.962 121.444 120.400 0.135 0.000 2.561 76 K HA 0.444 4.768 4.320 0.006 0.000 0.280 76 K C 0.749 177.444 176.600 0.158 0.000 0.975 76 K CA 0.411 56.783 56.287 0.143 0.000 1.024 76 K CB 0.420 32.996 32.500 0.127 0.000 0.883 76 K HN 1.021 nan 8.250 nan 0.000 0.496 77 A N 3.731 126.669 122.820 0.197 0.000 2.351 77 A HA 0.237 4.561 4.320 0.006 0.000 0.257 77 A C 0.239 177.964 177.584 0.235 0.000 1.087 77 A CA -0.478 51.695 52.037 0.226 0.000 0.798 77 A CB 0.524 19.706 19.000 0.302 0.000 1.033 77 A HN 0.966 nan 8.150 nan 0.000 0.488 78 R N 0.090 120.707 120.500 0.195 0.000 2.531 78 R HA 0.169 4.513 4.340 0.006 0.000 0.316 78 R C -0.131 176.250 176.300 0.134 0.000 0.955 78 R CA 0.335 56.542 56.100 0.179 0.000 1.120 78 R CB 0.314 30.674 30.300 0.099 0.000 1.361 78 R HN 0.943 nan 8.270 nan 0.000 0.534 79 N N -2.042 116.684 118.700 0.042 0.000 3.020 79 N HA 0.186 4.929 4.740 0.006 0.000 0.248 79 N C 0.161 175.354 175.510 -0.528 0.000 1.480 79 N CA -0.269 52.507 53.050 -0.457 0.000 0.874 79 N CB 1.132 39.425 38.487 -0.324 0.000 1.433 79 N HN -0.142 nan 8.380 nan 0.000 0.530 80 A N 0.990 123.206 122.820 -1.006 0.000 1.948 80 A HA -0.147 4.177 4.320 0.006 0.000 0.220 80 A C 2.148 179.563 177.584 -0.283 0.000 1.177 80 A CA 2.339 54.116 52.037 -0.432 0.000 0.636 80 A CB -1.000 17.699 19.000 -0.502 0.000 0.815 80 A HN 0.673 nan 8.150 nan 0.000 0.449 81 S N -0.424 115.114 115.700 -0.269 0.000 2.353 81 S HA -0.199 4.275 4.470 0.006 0.000 0.222 81 S C 1.906 176.471 174.600 -0.058 0.000 1.035 81 S CA 1.629 59.724 58.200 -0.175 0.000 1.025 81 S CB -0.366 62.749 63.200 -0.142 0.000 0.902 81 S HN 0.714 nan 8.310 nan 0.000 0.440 82 E N 0.488 120.694 120.200 0.010 0.000 2.038 82 E HA -0.170 4.184 4.350 0.006 0.000 0.195 82 E C 2.146 178.857 176.600 0.185 0.000 1.000 82 E CA 1.026 57.494 56.400 0.114 0.000 0.803 82 E CB -0.322 29.456 29.700 0.130 0.000 0.750 82 E HN 0.212 nan 8.360 nan 0.000 0.448 83 L N 1.634 122.992 121.223 0.226 0.000 1.990 83 L HA -0.232 4.111 4.340 0.006 0.000 0.213 83 L C 2.217 179.211 176.870 0.207 0.000 1.072 83 L CA 1.844 56.892 54.840 0.346 0.000 0.755 83 L CB -0.368 42.054 42.059 0.605 0.000 0.889 83 L HN -0.015 nan 8.230 nan 0.000 0.432 84 R N -1.088 119.393 120.500 -0.032 0.000 2.115 84 R HA -0.082 4.262 4.340 0.006 0.000 0.230 84 R C 2.153 178.450 176.300 -0.005 0.000 1.111 84 R CA 1.072 56.975 56.100 -0.328 0.000 0.976 84 R CB -0.499 29.265 30.300 -0.894 0.000 0.870 84 R HN 0.533 nan 8.270 nan 0.000 0.445 85 A N 1.637 124.503 122.820 0.077 0.000 1.855 85 A HA -0.180 4.144 4.320 0.006 0.000 0.215 85 A C 1.537 179.240 177.584 0.198 0.000 1.191 85 A CA 1.708 53.857 52.037 0.186 0.000 0.613 85 A CB -0.394 18.746 19.000 0.233 0.000 0.829 85 A HN 0.131 nan 8.150 nan 0.000 0.442 86 D N 0.154 120.698 120.400 0.241 0.000 2.104 86 D HA -0.139 4.505 4.640 0.006 0.000 0.194 86 D C 1.946 178.328 176.300 0.137 0.000 0.994 86 D CA 0.998 55.113 54.000 0.192 0.000 0.830 86 D CB -0.477 40.549 40.800 0.377 0.000 0.959 86 D HN 0.413 nan 8.370 nan 0.000 0.452 87 L N 0.798 122.095 121.223 0.124 0.000 1.990 87 L HA -0.241 4.102 4.340 0.006 0.000 0.213 87 L C 2.395 179.257 176.870 -0.014 0.000 1.072 87 L CA 1.546 56.322 54.840 -0.107 0.000 0.755 87 L CB -0.411 41.608 42.059 -0.066 0.000 0.889 87 L HN 0.072 nan 8.230 nan 0.000 0.432 88 E N -0.862 119.424 120.200 0.144 0.000 2.097 88 E HA -0.288 4.065 4.350 0.006 0.000 0.196 88 E C 2.255 178.853 176.600 -0.003 0.000 1.000 88 E CA 1.044 57.515 56.400 0.119 0.000 0.804 88 E CB -0.099 29.717 29.700 0.193 0.000 0.740 88 E HN 0.375 nan 8.360 nan 0.000 0.454 89 Q N 0.246 119.996 119.800 -0.083 0.000 2.084 89 Q HA -0.130 4.214 4.340 0.006 0.000 0.202 89 Q C 2.135 178.072 176.000 -0.106 0.000 0.978 89 Q CA 1.590 57.285 55.803 -0.179 0.000 0.844 89 Q CB -0.377 28.020 28.738 -0.569 0.000 0.898 89 Q HN 0.296 nan 8.270 nan 0.000 0.426 90 A N 0.494 123.267 122.820 -0.079 0.000 1.851 90 A HA -0.195 4.129 4.320 0.006 0.000 0.216 90 A C 2.218 179.741 177.584 -0.102 0.000 1.195 90 A CA 1.890 53.898 52.037 -0.048 0.000 0.622 90 A CB -0.670 18.321 19.000 -0.014 0.000 0.831 90 A HN 0.413 nan 8.150 nan 0.000 0.444 91 M N -0.296 119.232 119.600 -0.120 0.000 2.195 91 M HA -0.216 4.268 4.480 0.006 0.000 0.260 91 M C 2.131 178.377 176.300 -0.090 0.000 1.066 91 M CA 2.015 57.246 55.300 -0.115 0.000 1.089 91 M CB -0.384 32.156 32.600 -0.100 0.000 1.377 91 M HN 0.631 nan 8.290 nan 0.000 0.411 92 R N 0.385 120.846 120.500 -0.065 0.000 2.299 92 R HA 0.032 4.376 4.340 0.006 0.000 0.197 92 R C 1.022 177.293 176.300 -0.048 0.000 0.971 92 R CA 0.668 56.739 56.100 -0.048 0.000 1.030 92 R CB -0.317 29.970 30.300 -0.021 0.000 0.932 92 R HN 0.365 nan 8.270 nan 0.000 0.477 93 L N 1.095 122.276 121.223 -0.070 0.000 2.818 93 L HA 0.428 4.772 4.340 0.006 0.000 0.243 93 L C -0.158 176.616 176.870 -0.160 0.000 1.185 93 L CA -0.200 54.585 54.840 -0.090 0.000 0.988 93 L CB 0.391 42.395 42.059 -0.091 0.000 1.292 93 L HN 0.121 nan 8.230 nan 0.000 0.519 94 I N 1.580 122.074 120.570 -0.126 0.000 2.468 94 I HA 0.310 4.484 4.170 0.006 0.000 0.284 94 I C -2.418 173.619 176.117 -0.133 0.000 1.038 94 I CA -1.825 59.413 61.300 -0.104 0.000 1.083 94 I CB 2.515 40.460 38.000 -0.090 0.000 1.223 94 I HN -0.176 nan 8.210 nan 0.000 0.443 95 P HA 0.286 nan 4.420 nan 0.000 0.275 95 P C 0.383 177.375 177.300 -0.514 0.000 1.228 95 P CA 0.686 63.513 63.100 -0.456 0.000 0.786 95 P CB 1.219 32.555 31.700 -0.608 0.000 0.927 96 G N 3.247 111.451 108.800 -0.993 0.000 2.750 96 G HA2 -0.143 3.821 3.960 0.006 0.000 0.228 96 G HA3 -0.143 3.821 3.960 0.006 0.000 0.228 96 G C -2.781 172.056 174.900 -0.105 0.000 1.367 96 G CA -0.736 44.044 45.100 -0.534 0.000 0.871 96 G HN 0.612 nan 8.290 nan 0.000 0.560 97 P HA 0.255 nan 4.420 nan 0.000 0.264 97 P C -0.275 177.022 177.300 -0.005 0.000 1.183 97 P CA 0.739 63.852 63.100 0.021 0.000 0.763 97 P CB 0.481 32.218 31.700 0.062 0.000 0.807 98 K N 2.110 122.493 120.400 -0.029 0.000 2.578 98 K HA 0.673 4.997 4.320 0.006 0.000 0.287 98 K C -0.344 176.223 176.600 -0.055 0.000 1.010 98 K CA -1.067 55.190 56.287 -0.051 0.000 0.889 98 K CB 2.375 34.821 32.500 -0.090 0.000 1.514 98 K HN 0.348 nan 8.250 nan 0.000 0.424 99 R N -0.143 120.320 120.500 -0.062 0.000 2.831 99 R HA 0.540 4.884 4.340 0.006 0.000 0.266 99 R C -1.586 174.665 176.300 -0.082 0.000 1.051 99 R CA -1.099 54.967 56.100 -0.057 0.000 0.943 99 R CB 1.468 31.753 30.300 -0.026 0.000 1.228 99 R HN 0.453 nan 8.270 nan 0.000 0.467 100 L N 0.910 122.090 121.223 -0.071 0.000 2.346 100 L HA 0.500 4.844 4.340 0.006 0.000 0.276 100 L C -1.221 175.587 176.870 -0.103 0.000 1.006 100 L CA -0.454 54.321 54.840 -0.107 0.000 0.817 100 L CB 1.796 43.828 42.059 -0.045 0.000 1.272 100 L HN 0.467 nan 8.230 nan 0.000 0.421 101 N N 4.442 123.072 118.700 -0.116 0.000 2.444 101 N HA 0.494 5.238 4.740 0.006 0.000 0.262 101 N C -1.549 173.987 175.510 0.044 0.000 0.974 101 N CA -0.192 52.867 53.050 0.014 0.000 0.933 101 N CB 0.811 39.332 38.487 0.056 0.000 1.137 101 N HN 0.623 nan 8.380 nan 0.000 0.498 102 L N 2.443 123.725 121.223 0.098 0.000 2.331 102 L HA 0.390 4.733 4.340 0.006 0.000 0.275 102 L C 0.352 177.297 176.870 0.125 0.000 1.022 102 L CA -0.853 54.019 54.840 0.053 0.000 0.812 102 L CB 1.490 43.587 42.059 0.063 0.000 1.257 102 L HN 0.447 nan 8.230 nan 0.000 0.435 103 H N 0.821 119.914 119.070 0.038 0.000 2.483 103 H HA 0.258 4.818 4.556 0.006 0.000 0.338 103 H C 0.453 175.966 175.328 0.309 0.000 1.152 103 H CA 0.129 56.212 56.048 0.060 0.000 1.264 103 H CB 2.309 32.150 29.762 0.131 0.000 1.510 103 H HN 0.802 nan 8.280 nan 0.000 0.530 104 A N 4.243 127.142 122.820 0.132 0.000 1.978 104 A HA -0.166 4.158 4.320 0.006 0.000 0.220 104 A C 2.202 180.157 177.584 0.618 0.000 1.170 104 A CA 1.650 54.005 52.037 0.530 0.000 0.636 104 A CB -0.864 18.394 19.000 0.430 0.000 0.810 104 A HN 0.779 nan 8.150 nan 0.000 0.448 105 I N -4.692 116.109 120.570 0.384 0.000 3.241 105 I HA -0.071 4.103 4.170 0.006 0.000 0.280 105 I C 1.121 177.180 176.117 -0.097 0.000 1.320 105 I CA 0.859 62.219 61.300 0.100 0.000 1.413 105 I CB -0.461 37.462 38.000 -0.127 0.000 1.060 105 I HN 0.232 nan 8.210 nan 0.000 0.500 106 Y N 2.556 122.960 120.300 0.173 0.000 2.470 106 Y HA 0.353 4.906 4.550 0.006 0.000 0.284 106 Y C 1.347 177.581 175.900 0.558 0.000 1.188 106 Y CA -1.022 57.073 58.100 -0.008 0.000 1.269 106 Y CB -0.432 38.018 38.460 -0.017 0.000 1.094 106 Y HN 0.257 nan 8.280 nan 0.000 0.518 107 L N -0.224 121.312 121.223 0.521 0.000 2.483 107 L HA 0.206 4.549 4.340 0.006 0.000 0.277 107 L C -0.422 176.615 176.870 0.279 0.000 1.248 107 L CA -0.134 54.739 54.840 0.054 0.000 0.825 107 L CB 0.670 42.553 42.059 -0.294 0.000 1.096 107 L HN 0.156 nan 8.230 nan 0.000 0.512 108 E N 1.624 121.862 120.200 0.064 0.000 2.220 108 E HA 0.508 4.862 4.350 0.006 0.000 0.256 108 E C -1.162 175.448 176.600 0.016 0.000 0.881 108 E CA -0.524 55.915 56.400 0.065 0.000 0.766 108 E CB 1.850 31.561 29.700 0.018 0.000 1.187 108 E HN 0.633 nan 8.360 nan 0.000 0.419 109 S N 1.932 117.636 115.700 0.007 0.000 2.556 109 S HA 0.180 4.654 4.470 0.006 0.000 0.271 109 S C -0.316 174.283 174.600 -0.001 0.000 1.135 109 S CA -0.524 57.688 58.200 0.020 0.000 0.858 109 S CB 1.578 64.766 63.200 -0.021 0.000 1.114 109 S HN 0.501 nan 8.310 nan 0.000 0.468 110 D N 1.121 121.525 120.400 0.006 0.000 2.149 110 D HA 0.066 4.710 4.640 0.006 0.000 0.201 110 D C 0.863 177.158 176.300 -0.008 0.000 0.972 110 D CA 1.221 55.217 54.000 -0.007 0.000 0.835 110 D CB 0.248 41.047 40.800 -0.003 0.000 0.966 110 D HN 0.505 nan 8.370 nan 0.000 0.476 111 T N -0.423 114.129 114.554 -0.004 0.000 2.925 111 T HA 0.468 4.821 4.350 0.006 0.000 0.285 111 T C -2.743 171.941 174.700 -0.027 0.000 1.021 111 T CA -2.433 59.661 62.100 -0.010 0.000 1.042 111 T CB 1.605 70.473 68.868 0.000 0.000 1.037 111 T HN -0.314 nan 8.240 nan 0.000 0.481 112 P HA 0.323 nan 4.420 nan 0.000 0.269 112 P C -1.105 176.161 177.300 -0.056 0.000 1.209 112 P CA -0.336 62.742 63.100 -0.037 0.000 0.776 112 P CB 0.591 32.276 31.700 -0.025 0.000 0.876 113 V N 1.590 121.452 119.914 -0.086 0.000 2.628 113 V HA 0.339 4.463 4.120 0.006 0.000 0.306 113 V C 0.435 176.508 176.094 -0.034 0.000 1.045 113 V CA -0.690 61.543 62.300 -0.112 0.000 0.905 113 V CB 1.855 33.478 31.823 -0.333 0.000 0.997 113 V HN 0.464 nan 8.190 nan 0.000 0.436 114 S N 2.527 118.233 115.700 0.010 0.000 2.531 114 S HA 0.217 4.691 4.470 0.006 0.000 0.279 114 S C 1.371 175.988 174.600 0.027 0.000 1.305 114 S CA -0.352 57.897 58.200 0.081 0.000 1.058 114 S CB 0.321 63.600 63.200 0.132 0.000 0.899 114 S HN 0.709 nan 8.310 nan 0.000 0.493 115 R N 1.998 122.494 120.500 -0.007 0.000 2.139 115 R HA -0.119 4.225 4.340 0.006 0.000 0.243 115 R C 1.364 177.494 176.300 -0.283 0.000 1.145 115 R CA 1.691 57.608 56.100 -0.304 0.000 0.976 115 R CB -0.306 29.569 30.300 -0.709 0.000 0.866 115 R HN 0.765 nan 8.270 nan 0.000 0.449 116 D N 0.188 120.331 120.400 -0.427 0.000 2.378 116 D HA -0.130 4.513 4.640 0.006 0.000 0.227 116 D C 0.664 176.932 176.300 -0.054 0.000 1.012 116 D CA 0.692 54.495 54.000 -0.329 0.000 0.905 116 D CB 0.130 40.609 40.800 -0.534 0.000 0.895 116 D HN 0.260 nan 8.370 nan 0.000 0.532 117 Q N 0.627 120.442 119.800 0.025 0.000 2.118 117 Q HA 0.223 4.566 4.340 0.006 0.000 0.219 117 Q C 1.008 177.120 176.000 0.186 0.000 0.794 117 Q CA -0.380 55.474 55.803 0.086 0.000 1.035 117 Q CB 0.846 29.631 28.738 0.079 0.000 1.177 117 Q HN 0.495 nan 8.270 nan 0.000 0.478 118 I N -0.972 119.743 120.570 0.241 0.000 3.045 118 I HA 0.132 4.306 4.170 0.006 0.000 0.288 118 I C -0.158 176.222 176.117 0.438 0.000 1.238 118 I CA 0.092 61.665 61.300 0.454 0.000 1.396 118 I CB 0.419 38.772 38.000 0.588 0.000 1.355 118 I HN -0.204 nan 8.210 nan 0.000 0.601 119 K N 3.556 124.274 120.400 0.530 0.000 2.532 119 K HA 0.393 4.717 4.320 0.006 0.000 0.265 119 K C -2.181 174.422 176.600 0.005 0.000 0.948 119 K CA -1.428 54.880 56.287 0.036 0.000 0.842 119 K CB 2.220 34.568 32.500 -0.253 0.000 1.392 119 K HN 0.186 nan 8.250 nan 0.000 0.436 120 P HA -0.309 nan 4.420 nan 0.000 0.216 120 P C 0.829 178.036 177.300 -0.155 0.000 1.154 120 P CA 1.511 64.410 63.100 -0.336 0.000 0.865 120 P CB 0.163 31.209 31.700 -1.091 0.000 0.789 121 E N -0.872 119.135 120.200 -0.322 0.000 2.209 121 E HA -0.258 4.096 4.350 0.006 0.000 0.196 121 E C 1.252 177.774 176.600 -0.129 0.000 0.993 121 E CA 1.198 57.465 56.400 -0.222 0.000 0.819 121 E CB -1.076 28.464 29.700 -0.267 0.000 0.745 121 E HN 0.439 nan 8.360 nan 0.000 0.477 122 H N -0.864 118.229 119.070 0.037 0.000 2.567 122 H HA -0.001 4.558 4.556 0.005 0.000 0.276 122 H C 0.394 175.446 175.328 -0.461 0.000 1.016 122 H CA 0.764 56.669 56.048 -0.238 0.000 1.186 122 H CB -0.190 29.335 29.762 -0.394 0.000 1.351 122 H HN 0.327 nan 8.280 nan 0.000 0.605 123 F N -0.130 120.051 119.950 0.385 0.000 2.781 123 F HA 0.200 4.730 4.527 0.005 0.000 0.322 123 F C 1.956 178.090 175.800 0.555 0.000 1.108 123 F CA -0.506 57.840 58.000 0.576 0.000 1.179 123 F CB 0.522 39.903 39.000 0.635 0.000 1.072 123 F HN -0.130 nan 8.300 nan 0.000 0.545 124 K N 1.464 122.172 120.400 0.512 0.000 2.074 124 K HA -0.230 4.094 4.320 0.006 0.000 0.209 124 K C 1.174 177.960 176.600 0.310 0.000 1.048 124 K CA 2.070 58.611 56.287 0.424 0.000 0.926 124 K CB -0.328 32.318 32.500 0.244 0.000 0.713 124 K HN 0.443 nan 8.250 nan 0.000 0.444 125 N N -0.695 118.127 118.700 0.203 0.000 2.120 125 N HA -0.161 4.583 4.740 0.006 0.000 0.188 125 N C 1.767 177.347 175.510 0.117 0.000 1.024 125 N CA 1.401 54.488 53.050 0.061 0.000 0.852 125 N CB -0.195 38.198 38.487 -0.157 0.000 1.003 125 N HN 0.314 nan 8.380 nan 0.000 0.424 126 W N 1.071 122.518 121.300 0.246 0.000 2.355 126 W HA -0.145 4.518 4.660 0.006 0.000 0.309 126 W C 2.294 178.946 176.519 0.222 0.000 1.206 126 W CA 0.333 57.826 57.345 0.246 0.000 1.284 126 W CB -0.609 29.020 29.460 0.281 0.000 1.145 126 W HN -0.151 nan 8.180 nan 0.000 0.502 127 V N 1.182 121.343 119.914 0.412 0.000 2.287 127 V HA -0.343 3.781 4.120 0.006 0.000 0.248 127 V C 2.256 178.448 176.094 0.164 0.000 1.053 127 V CA 2.453 64.864 62.300 0.184 0.000 1.027 127 V CB -1.055 30.839 31.823 0.118 0.000 0.646 127 V HN 0.379 nan 8.190 nan 0.000 0.447 128 E N -0.947 119.371 120.200 0.196 0.000 2.150 128 E HA -0.298 4.056 4.350 0.006 0.000 0.193 128 E C 2.131 178.824 176.600 0.155 0.000 0.985 128 E CA 1.526 58.009 56.400 0.138 0.000 0.814 128 E CB -0.531 29.243 29.700 0.123 0.000 0.752 128 E HN 0.720 nan 8.360 nan 0.000 0.466 129 W N 2.001 123.319 121.300 0.029 0.000 2.381 129 W HA -0.025 4.639 4.660 0.006 0.000 0.301 129 W C 2.442 178.981 176.519 0.033 0.000 1.205 129 W CA 2.273 59.629 57.345 0.018 0.000 1.285 129 W CB -0.266 29.191 29.460 -0.004 0.000 1.133 129 W HN 0.174 nan 8.180 nan 0.000 0.521 130 A N 0.666 123.591 122.820 0.174 0.000 1.908 130 A HA -0.239 4.085 4.320 0.006 0.000 0.218 130 A C 1.880 179.359 177.584 -0.175 0.000 1.181 130 A CA 2.214 54.205 52.037 -0.076 0.000 0.627 130 A CB -0.781 18.248 19.000 0.048 0.000 0.818 130 A HN 0.366 nan 8.150 nan 0.000 0.445 131 K N -0.344 120.005 120.400 -0.085 0.000 2.097 131 K HA -0.013 4.310 4.320 0.006 0.000 0.206 131 K C 2.051 178.569 176.600 -0.136 0.000 1.049 131 K CA 1.206 57.439 56.287 -0.090 0.000 0.933 131 K CB -0.279 32.198 32.500 -0.038 0.000 0.717 131 K HN 0.449 nan 8.250 nan 0.000 0.442 132 A N 0.874 123.587 122.820 -0.179 0.000 2.119 132 A HA -0.033 4.291 4.320 0.006 0.000 0.216 132 A C 1.106 178.507 177.584 -0.305 0.000 1.152 132 A CA 0.969 52.884 52.037 -0.204 0.000 0.708 132 A CB -0.017 18.877 19.000 -0.177 0.000 0.805 132 A HN 0.233 nan 8.150 nan 0.000 0.460 133 N N 0.041 118.470 118.700 -0.452 0.000 2.204 133 N HA 0.035 4.779 4.740 0.006 0.000 0.219 133 N C -0.667 174.649 175.510 -0.323 0.000 1.151 133 N CA -0.041 52.720 53.050 -0.482 0.000 0.867 133 N CB 0.548 38.505 38.487 -0.885 0.000 1.043 133 N HN 0.213 nan 8.380 nan 0.000 0.516 134 Q N 0.604 120.263 119.800 -0.235 0.000 2.439 134 Q HA -0.163 4.181 4.340 0.006 0.000 0.325 134 Q C -0.616 175.293 176.000 -0.153 0.000 1.372 134 Q CA 0.889 56.598 55.803 -0.156 0.000 0.909 134 Q CB -1.923 26.745 28.738 -0.115 0.000 1.167 134 Q HN 0.518 nan 8.270 nan 0.000 0.418 135 L N -0.869 120.245 121.223 -0.183 0.000 2.334 135 L HA 0.772 5.116 4.340 0.006 0.000 0.276 135 L C 1.216 178.028 176.870 -0.097 0.000 1.014 135 L CA -0.658 54.096 54.840 -0.144 0.000 0.815 135 L CB 1.797 43.750 42.059 -0.176 0.000 1.268 135 L HN 0.216 nan 8.230 nan 0.000 0.428 136 G N 1.968 110.728 108.800 -0.066 0.000 2.522 136 G HA2 0.732 4.696 3.960 0.006 0.000 0.304 136 G HA3 0.732 4.696 3.960 0.006 0.000 0.304 136 G C -0.868 173.984 174.900 -0.080 0.000 1.210 136 G CA -0.551 44.518 45.100 -0.052 0.000 0.960 136 G HN 0.396 nan 8.290 nan 0.000 0.497 137 L N -0.140 121.022 121.223 -0.102 0.000 2.409 137 L HA 0.478 4.822 4.340 0.006 0.000 0.262 137 L C -1.171 175.689 176.870 -0.016 0.000 0.992 137 L CA -0.981 53.751 54.840 -0.181 0.000 0.817 137 L CB 2.675 44.358 42.059 -0.627 0.000 1.350 137 L HN 0.373 nan 8.230 nan 0.000 0.411 138 D N 0.735 121.165 120.400 0.049 0.000 2.527 138 D HA 0.582 5.226 4.640 0.006 0.000 0.233 138 D C -1.375 175.141 176.300 0.360 0.000 1.063 138 D CA -0.167 53.945 54.000 0.186 0.000 0.880 138 D CB 3.265 44.131 40.800 0.110 0.000 1.457 138 D HN 0.084 nan 8.370 nan 0.000 0.475 139 F N 0.602 120.638 119.950 0.144 0.000 2.640 139 F HA 0.455 4.985 4.527 0.005 0.000 0.324 139 F C -1.206 174.571 175.800 -0.039 0.000 1.077 139 F CA -0.659 57.399 58.000 0.097 0.000 0.965 139 F CB 1.802 40.874 39.000 0.120 0.000 1.351 139 F HN 0.170 nan 8.300 nan 0.000 0.487 140 N N 3.192 121.286 118.700 -1.010 0.000 2.455 140 N HA 0.279 5.023 4.740 0.006 0.000 0.285 140 N C -3.111 171.712 175.510 -1.144 0.000 1.080 140 N CA -1.354 51.146 53.050 -0.917 0.000 0.932 140 N CB 2.737 40.618 38.487 -1.010 0.000 1.610 140 N HN 0.128 nan 8.380 nan 0.000 0.493 141 P HA 0.060 nan 4.420 nan 0.000 0.269 141 P C -0.589 176.696 177.300 -0.025 0.000 1.209 141 P CA -0.043 62.818 63.100 -0.398 0.000 0.776 141 P CB 0.501 31.976 31.700 -0.375 0.000 0.876 142 S N 1.083 117.033 115.700 0.417 0.000 2.461 142 S HA 0.235 4.709 4.470 0.006 0.000 0.322 142 S C 0.213 174.813 174.600 0.000 0.000 1.063 142 S CA -0.555 57.744 58.200 0.166 0.000 1.120 142 S CB -0.257 62.940 63.200 -0.005 0.000 0.968 142 S HN 0.418 nan 8.310 nan 0.000 0.467 143 C N 3.640 122.894 119.300 -0.077 0.000 2.336 143 C HA 0.529 4.993 4.460 0.006 0.000 0.332 143 C C 0.104 174.899 174.990 -0.325 0.000 1.375 143 C CA -0.832 57.930 59.018 -0.427 0.000 1.785 143 C CB -2.508 24.904 27.740 -0.545 0.000 2.407 143 C HN 0.875 nan 8.230 nan 0.000 0.562 144 F N -4.041 115.850 119.950 -0.097 0.000 2.789 144 F HA 0.710 5.241 4.527 0.007 0.000 0.319 144 F C 0.393 176.257 175.800 0.108 0.000 1.168 144 F CA -1.157 56.825 58.000 -0.031 0.000 0.934 144 F CB 0.059 39.062 39.000 0.003 0.000 1.375 144 F HN -0.236 nan 8.300 nan 0.000 0.480 145 S N 1.076 116.971 115.700 0.324 0.000 3.711 145 S HA -0.170 4.304 4.470 0.006 0.000 0.374 145 S C -0.833 173.881 174.600 0.189 0.000 0.969 145 S CA 1.123 59.454 58.200 0.218 0.000 1.198 145 S CB -2.050 61.279 63.200 0.214 0.000 0.903 145 S HN 1.161 nan 8.310 nan 0.000 0.493 146 H N -0.789 118.351 119.070 0.117 0.000 3.085 146 H HA 0.296 4.856 4.556 0.006 0.000 0.356 146 H C -2.725 172.682 175.328 0.132 0.000 1.178 146 H CA -1.338 54.793 56.048 0.138 0.000 1.214 146 H CB 1.875 31.814 29.762 0.295 0.000 1.881 146 H HN -0.048 nan 8.280 nan 0.000 0.538 147 P HA -0.064 nan 4.420 nan 0.000 0.219 147 P C 1.414 178.792 177.300 0.130 0.000 1.146 147 P CA 0.828 63.891 63.100 -0.062 0.000 0.808 147 P CB 0.398 31.972 31.700 -0.210 0.000 0.779 148 L N -0.582 120.899 121.223 0.431 0.000 2.627 148 L HA 0.066 4.409 4.340 0.006 0.000 0.233 148 L C 1.635 178.947 176.870 0.737 0.000 1.144 148 L CA 0.977 56.079 54.840 0.437 0.000 0.892 148 L CB -0.651 41.384 42.059 -0.041 0.000 1.039 148 L HN 0.141 nan 8.230 nan 0.000 0.442 149 S N -2.204 113.830 115.700 0.557 0.000 2.666 149 S HA 0.189 4.663 4.470 0.006 0.000 0.239 149 S C 1.758 176.465 174.600 0.178 0.000 1.031 149 S CA 0.262 58.647 58.200 0.309 0.000 1.015 149 S CB 0.621 63.906 63.200 0.141 0.000 0.981 149 S HN 0.182 nan 8.310 nan 0.000 0.547 150 A N 2.100 125.036 122.820 0.193 0.000 2.076 150 A HA -0.070 4.253 4.320 0.006 0.000 0.220 150 A C 1.736 179.384 177.584 0.106 0.000 1.160 150 A CA 1.640 53.748 52.037 0.119 0.000 0.653 150 A CB -0.536 18.520 19.000 0.093 0.000 0.801 150 A HN 0.530 nan 8.150 nan 0.000 0.455 151 D N -1.577 118.926 120.400 0.173 0.000 2.323 151 D HA 0.192 4.835 4.640 0.006 0.000 0.209 151 D C 1.431 177.753 176.300 0.038 0.000 0.973 151 D CA 1.244 55.361 54.000 0.196 0.000 0.874 151 D CB 0.178 41.228 40.800 0.418 0.000 0.930 151 D HN 0.609 nan 8.370 nan 0.000 0.521 152 G N 0.026 108.737 108.800 -0.148 0.000 2.163 152 G HA2 -0.213 3.751 3.960 0.006 0.000 0.213 152 G HA3 -0.213 3.751 3.960 0.006 0.000 0.213 152 G C 0.009 174.199 174.900 -1.184 0.000 0.991 152 G CA -0.385 44.359 45.100 -0.593 0.000 0.653 152 G HN 0.246 nan 8.290 nan 0.000 0.518 153 F N -0.301 119.589 119.950 -0.099 0.000 2.601 153 F HA 0.708 5.239 4.527 0.006 0.000 0.309 153 F C 0.876 176.666 175.800 -0.017 0.000 1.089 153 F CA 0.071 57.975 58.000 -0.160 0.000 0.940 153 F CB 2.158 40.949 39.000 -0.348 0.000 1.273 153 F HN 0.268 nan 8.300 nan 0.000 0.450 154 T N -2.206 112.363 114.554 0.025 0.000 3.236 154 T HA 0.216 4.569 4.350 0.006 0.000 0.146 154 T C 1.233 175.979 174.700 0.076 0.000 0.898 154 T CA -0.189 61.759 62.100 -0.254 0.000 0.882 154 T CB -0.442 67.714 68.868 -1.186 0.000 1.609 154 T HN 0.425 nan 8.240 nan 0.000 0.316 155 L N 2.667 123.854 121.223 -0.059 0.000 2.450 155 L HA 0.077 4.421 4.340 0.006 0.000 0.224 155 L C 2.322 179.240 176.870 0.080 0.000 1.149 155 L CA 1.516 56.398 54.840 0.071 0.000 0.816 155 L CB -0.386 41.678 42.059 0.008 0.000 0.932 155 L HN 0.694 nan 8.230 nan 0.000 0.449 156 S N -3.549 112.189 115.700 0.063 0.000 2.578 156 S HA 0.050 4.524 4.470 0.006 0.000 0.231 156 S C 0.735 175.353 174.600 0.029 0.000 0.994 156 S CA -0.576 57.642 58.200 0.030 0.000 0.956 156 S CB -0.232 62.949 63.200 -0.032 0.000 0.870 156 S HN 0.270 nan 8.310 nan 0.000 0.494 157 H N 1.861 120.987 119.070 0.093 0.000 3.064 157 H HA 0.226 4.786 4.556 0.007 0.000 0.329 157 H C 1.572 176.901 175.328 0.003 0.000 1.020 157 H CA 0.978 57.068 56.048 0.070 0.000 1.402 157 H CB 1.211 31.087 29.762 0.189 0.000 1.379 157 H HN 0.379 nan 8.280 nan 0.000 0.594 158 A N 4.275 127.150 122.820 0.093 0.000 1.930 158 A HA -0.124 4.200 4.320 0.006 0.000 0.217 158 A C 1.115 178.813 177.584 0.191 0.000 1.175 158 A CA 0.936 53.027 52.037 0.090 0.000 0.627 158 A CB -0.087 18.906 19.000 -0.011 0.000 0.815 158 A HN 0.769 nan 8.150 nan 0.000 0.443 159 D N 0.449 121.062 120.400 0.355 0.000 2.382 159 D HA 0.038 4.682 4.640 0.006 0.000 0.259 159 D C -0.190 176.154 176.300 0.073 0.000 1.224 159 D CA -0.062 54.002 54.000 0.106 0.000 0.894 159 D CB 0.508 41.245 40.800 -0.104 0.000 1.127 159 D HN 0.173 nan 8.370 nan 0.000 0.487 160 D N 2.088 122.523 120.400 0.059 0.000 2.182 160 D HA -0.152 4.492 4.640 0.006 0.000 0.201 160 D C 1.865 178.200 176.300 0.057 0.000 0.986 160 D CA 1.071 55.109 54.000 0.063 0.000 0.847 160 D CB 0.094 40.922 40.800 0.047 0.000 0.942 160 D HN 0.426 nan 8.370 nan 0.000 0.467 161 S N 0.347 116.061 115.700 0.024 0.000 2.371 161 S HA -0.033 4.441 4.470 0.006 0.000 0.224 161 S C 2.281 176.896 174.600 0.025 0.000 1.029 161 S CA 0.302 58.511 58.200 0.015 0.000 0.978 161 S CB -0.270 62.919 63.200 -0.020 0.000 0.833 161 S HN 0.238 nan 8.310 nan 0.000 0.466 162 I N 1.638 122.196 120.570 -0.021 0.000 2.142 162 I HA -0.209 3.964 4.170 0.006 0.000 0.240 162 I C 2.965 179.234 176.117 0.252 0.000 1.078 162 I CA 1.404 62.710 61.300 0.010 0.000 1.343 162 I CB -0.352 37.528 38.000 -0.201 0.000 1.046 162 I HN 0.206 nan 8.210 nan 0.000 0.405 163 R N 0.643 121.301 120.500 0.264 0.000 2.115 163 R HA -0.309 4.035 4.340 0.006 0.000 0.239 163 R C 2.408 178.863 176.300 0.259 0.000 1.133 163 R CA 2.291 58.581 56.100 0.317 0.000 0.935 163 R CB -0.389 30.038 30.300 0.211 0.000 0.853 163 R HN 0.210 nan 8.270 nan 0.000 0.433 164 Q N -0.365 119.533 119.800 0.163 0.000 2.096 164 Q HA -0.242 4.101 4.340 0.006 0.000 0.208 164 Q C 1.788 177.846 176.000 0.098 0.000 0.993 164 Q CA 2.330 58.200 55.803 0.113 0.000 0.862 164 Q CB -0.549 28.237 28.738 0.080 0.000 0.915 164 Q HN 0.441 nan 8.270 nan 0.000 0.416 165 F N -1.164 118.737 119.950 -0.082 0.000 2.091 165 F HA -0.227 4.303 4.527 0.004 0.000 0.299 165 F C 1.498 177.171 175.800 -0.213 0.000 1.103 165 F CA 1.987 59.842 58.000 -0.243 0.000 1.228 165 F CB -0.581 38.114 39.000 -0.509 0.000 0.984 165 F HN 0.210 nan 8.300 nan 0.000 0.477 166 W N 0.400 121.748 121.300 0.081 0.000 2.379 166 W HA -0.110 4.554 4.660 0.007 0.000 0.307 166 W C 2.484 178.964 176.519 -0.066 0.000 1.200 166 W CA 1.043 58.379 57.345 -0.015 0.000 1.297 166 W CB -0.511 29.016 29.460 0.113 0.000 1.140 166 W HN -0.029 nan 8.180 nan 0.000 0.507 167 I N 0.398 121.089 120.570 0.202 0.000 2.151 167 I HA -0.348 3.826 4.170 0.006 0.000 0.243 167 I C 1.968 178.093 176.117 0.013 0.000 1.080 167 I CA 1.502 62.859 61.300 0.096 0.000 1.339 167 I CB -0.690 37.361 38.000 0.086 0.000 1.039 167 I HN -0.048 nan 8.210 nan 0.000 0.409 168 D N -0.183 120.195 120.400 -0.037 0.000 2.116 168 D HA -0.263 4.380 4.640 0.006 0.000 0.193 168 D C 1.999 178.239 176.300 -0.100 0.000 0.998 168 D CA 1.453 55.402 54.000 -0.084 0.000 0.836 168 D CB -0.655 40.077 40.800 -0.115 0.000 0.951 168 D HN 0.477 nan 8.370 nan 0.000 0.449 169 H N 0.043 118.930 119.070 -0.306 0.000 2.390 169 H HA -0.139 4.420 4.556 0.005 0.000 0.298 169 H C 1.858 177.147 175.328 -0.065 0.000 1.106 169 H CA 1.498 57.396 56.048 -0.251 0.000 1.297 169 H CB -0.009 29.517 29.762 -0.393 0.000 1.375 169 H HN 0.174 nan 8.280 nan 0.000 0.509 170 C N 1.141 120.304 119.300 -0.229 0.000 2.453 170 C HA -0.070 4.393 4.460 0.006 0.000 0.277 170 C C 2.734 177.641 174.990 -0.139 0.000 1.262 170 C CA 1.154 60.035 59.018 -0.227 0.000 1.718 170 C CB -0.616 27.067 27.740 -0.095 0.000 2.031 170 C HN 0.613 nan 8.230 nan 0.000 0.480 171 K N 1.956 122.308 120.400 -0.079 0.000 2.103 171 K HA -0.100 4.224 4.320 0.006 0.000 0.207 171 K C 2.174 178.731 176.600 -0.072 0.000 1.048 171 K CA 1.655 57.906 56.287 -0.061 0.000 0.930 171 K CB -0.395 32.084 32.500 -0.035 0.000 0.716 171 K HN 0.475 nan 8.250 nan 0.000 0.444 172 A N 1.517 124.301 122.820 -0.060 0.000 1.902 172 A HA -0.163 4.161 4.320 0.006 0.000 0.217 172 A C 2.253 179.820 177.584 -0.029 0.000 1.181 172 A CA 1.835 53.858 52.037 -0.022 0.000 0.623 172 A CB -0.624 18.406 19.000 0.050 0.000 0.818 172 A HN 0.215 nan 8.150 nan 0.000 0.443 173 S N -0.155 115.517 115.700 -0.047 0.000 2.359 173 S HA -0.215 4.258 4.470 0.006 0.000 0.224 173 S C 2.022 176.639 174.600 0.028 0.000 1.035 173 S CA 1.599 59.843 58.200 0.073 0.000 1.018 173 S CB -0.374 62.777 63.200 -0.081 0.000 0.876 173 S HN 0.650 nan 8.310 nan 0.000 0.448 174 R N 0.912 121.378 120.500 -0.058 0.000 2.127 174 R HA -0.022 4.322 4.340 0.006 0.000 0.238 174 R C 2.499 178.623 176.300 -0.294 0.000 1.134 174 R CA 1.161 57.146 56.100 -0.192 0.000 0.975 174 R CB -0.276 29.869 30.300 -0.259 0.000 0.865 174 R HN 0.368 nan 8.270 nan 0.000 0.447 175 R N 0.203 120.585 120.500 -0.197 0.000 2.092 175 R HA -0.045 4.298 4.340 0.006 0.000 0.231 175 R C 2.292 178.460 176.300 -0.220 0.000 1.119 175 R CA 1.048 57.039 56.100 -0.183 0.000 0.970 175 R CB -0.246 29.980 30.300 -0.124 0.000 0.864 175 R HN 0.046 nan 8.270 nan 0.000 0.440 176 V N 0.291 120.016 119.914 -0.315 0.000 2.358 176 V HA -0.258 3.866 4.120 0.006 0.000 0.246 176 V C 2.398 177.943 176.094 -0.914 0.000 1.047 176 V CA 2.056 63.983 62.300 -0.621 0.000 1.035 176 V CB -0.429 30.735 31.823 -1.099 0.000 0.658 176 V HN 0.359 nan 8.190 nan 0.000 0.452 177 S N 0.118 115.439 115.700 -0.631 0.000 2.353 177 S HA -0.240 4.234 4.470 0.006 0.000 0.222 177 S C 2.165 176.720 174.600 -0.076 0.000 1.035 177 S CA 1.883 59.902 58.200 -0.302 0.000 1.025 177 S CB -0.411 62.934 63.200 0.243 0.000 0.902 177 S HN 0.618 nan 8.310 nan 0.000 0.440 178 A N 0.504 123.303 122.820 -0.035 0.000 1.908 178 A HA -0.089 4.235 4.320 0.006 0.000 0.218 178 A C 2.047 179.619 177.584 -0.021 0.000 1.181 178 A CA 1.900 53.967 52.037 0.051 0.000 0.627 178 A CB -1.359 17.645 19.000 0.008 0.000 0.818 178 A HN 0.810 nan 8.150 nan 0.000 0.445 179 Y N 0.144 120.318 120.300 -0.210 0.000 2.114 179 Y HA -0.286 4.268 4.550 0.007 0.000 0.282 179 Y C 1.893 177.781 175.900 -0.020 0.000 1.165 179 Y CA 1.634 59.636 58.100 -0.162 0.000 1.148 179 Y CB -0.860 37.465 38.460 -0.225 0.000 0.972 179 Y HN 0.270 nan 8.280 nan 0.000 0.504 180 F N 0.458 120.191 119.950 -0.360 0.000 2.065 180 F HA -0.150 4.382 4.527 0.008 0.000 0.298 180 F C 2.826 178.473 175.800 -0.254 0.000 1.112 180 F CA 1.396 59.159 58.000 -0.396 0.000 1.212 180 F CB -1.539 37.342 39.000 -0.198 0.000 0.975 180 F HN 0.175 nan 8.300 nan 0.000 0.476 181 G N -1.284 107.563 108.800 0.079 0.000 2.471 181 G HA2 -0.238 3.726 3.960 0.006 0.000 0.219 181 G HA3 -0.238 3.726 3.960 0.006 0.000 0.219 181 G C 1.511 176.350 174.900 -0.102 0.000 1.125 181 G CA 0.902 46.044 45.100 0.071 0.000 0.775 181 G HN 0.375 nan 8.290 nan 0.000 0.548 182 E N 0.109 120.057 120.200 -0.420 0.000 2.107 182 E HA -0.073 4.281 4.350 0.006 0.000 0.191 182 E C 2.390 178.877 176.600 -0.189 0.000 0.982 182 E CA 1.127 57.172 56.400 -0.591 0.000 0.809 182 E CB -0.194 29.204 29.700 -0.504 0.000 0.756 182 E HN 0.364 nan 8.360 nan 0.000 0.459 183 Q N -0.103 119.596 119.800 -0.168 0.000 2.049 183 Q HA 0.087 4.430 4.340 0.006 0.000 0.198 183 Q C 2.032 177.988 176.000 -0.073 0.000 0.971 183 Q CA 1.455 57.187 55.803 -0.120 0.000 0.833 183 Q CB -0.075 28.514 28.738 -0.249 0.000 0.896 183 Q HN 0.382 nan 8.270 nan 0.000 0.434 184 L N -1.649 119.531 121.223 -0.072 0.000 2.313 184 L HA 0.169 4.513 4.340 0.006 0.000 0.214 184 L C 1.142 178.009 176.870 -0.005 0.000 1.119 184 L CA 0.592 55.407 54.840 -0.042 0.000 0.809 184 L CB -0.288 41.740 42.059 -0.053 0.000 0.933 184 L HN 0.533 nan 8.230 nan 0.000 0.449 185 G N 0.794 109.608 108.800 0.024 0.000 2.147 185 G HA2 -0.267 3.697 3.960 0.006 0.000 0.244 185 G HA3 -0.267 3.697 3.960 0.006 0.000 0.244 185 G C 0.258 175.204 174.900 0.076 0.000 1.005 185 G CA 0.480 45.617 45.100 0.062 0.000 0.713 185 G HN 0.390 nan 8.290 nan 0.000 0.515 186 T N -0.498 114.109 114.554 0.088 0.000 3.041 186 T HA 0.623 4.977 4.350 0.006 0.000 0.321 186 T C -3.104 171.664 174.700 0.113 0.000 1.184 186 T CA -0.809 61.345 62.100 0.089 0.000 1.050 186 T CB 2.479 71.384 68.868 0.062 0.000 1.159 186 T HN 0.002 nan 8.240 nan 0.000 0.469 187 P HA 0.219 nan 4.420 nan 0.000 0.265 187 P C -0.625 176.717 177.300 0.069 0.000 1.193 187 P CA -0.061 63.103 63.100 0.106 0.000 0.765 187 P CB 0.539 32.270 31.700 0.052 0.000 0.823 188 S N 2.660 118.425 115.700 0.108 0.000 2.499 188 S HA 0.297 4.771 4.470 0.006 0.000 0.279 188 S C -0.295 174.301 174.600 -0.006 0.000 1.219 188 S CA -0.656 57.620 58.200 0.126 0.000 1.062 188 S CB 0.064 63.453 63.200 0.314 0.000 0.978 188 S HN 0.136 nan 8.310 nan 0.000 0.489 189 V N 7.168 127.046 119.914 -0.059 0.000 2.406 189 V HA 0.346 4.470 4.120 0.006 0.000 0.272 189 V C 0.318 176.382 176.094 -0.050 0.000 1.043 189 V CA -0.363 61.836 62.300 -0.169 0.000 0.915 189 V CB 1.095 32.764 31.823 -0.257 0.000 0.988 189 V HN 0.962 nan 8.190 nan 0.000 0.466 190 M N 6.570 126.113 119.600 -0.095 0.000 2.072 190 M HA 0.372 4.855 4.480 0.006 0.000 0.331 190 M C -0.323 175.946 176.300 -0.050 0.000 1.004 190 M CA -0.171 55.129 55.300 0.001 0.000 0.952 190 M CB 0.520 33.209 32.600 0.148 0.000 1.511 190 M HN 0.763 nan 8.290 nan 0.000 0.422 191 N N 5.182 123.850 118.700 -0.053 0.000 2.518 191 N HA 0.394 5.138 4.740 0.006 0.000 0.283 191 N C -1.546 173.928 175.510 -0.061 0.000 1.119 191 N CA -0.280 52.736 53.050 -0.057 0.000 0.983 191 N CB 1.069 39.551 38.487 -0.010 0.000 1.139 191 N HN 0.716 nan 8.380 nan 0.000 0.465 192 I N 3.129 123.658 120.570 -0.067 0.000 2.355 192 I HA 0.284 4.458 4.170 0.006 0.000 0.288 192 I C -1.085 175.042 176.117 0.016 0.000 0.999 192 I CA -0.660 60.608 61.300 -0.053 0.000 1.163 192 I CB 1.082 39.025 38.000 -0.095 0.000 1.316 192 I HN 0.537 nan 8.210 nan 0.000 0.454 193 W N 9.616 130.878 121.300 -0.064 0.000 2.739 193 W HA 0.761 5.425 4.660 0.008 0.000 0.331 193 W C -1.460 175.058 176.519 -0.001 0.000 1.049 193 W CA -0.914 56.420 57.345 -0.018 0.000 1.234 193 W CB 1.199 30.678 29.460 0.032 0.000 1.404 193 W HN 0.310 nan 8.180 nan 0.000 0.477 194 I N 4.743 124.562 120.570 -1.251 0.000 2.730 194 I HA 0.617 4.791 4.170 0.006 0.000 0.298 194 I C -2.113 173.016 176.117 -1.646 0.000 1.089 194 I CA -2.775 57.784 61.300 -1.235 0.000 1.041 194 I CB 2.967 40.574 38.000 -0.656 0.000 1.235 194 I HN 0.277 nan 8.210 nan 0.000 0.423 195 P HA 0.092 nan 4.420 nan 0.000 0.257 195 P C -0.658 176.289 177.300 -0.588 0.000 1.281 195 P CA 0.057 62.626 63.100 -0.885 0.000 0.826 195 P CB -0.283 31.107 31.700 -0.518 0.000 1.237 196 D N 1.082 121.125 120.400 -0.596 0.000 2.586 196 D HA 0.319 4.963 4.640 0.006 0.000 0.234 196 D C 1.306 177.291 176.300 -0.526 0.000 1.132 196 D CA 1.073 54.742 54.000 -0.552 0.000 0.860 196 D CB 0.071 40.705 40.800 -0.276 0.000 1.159 196 D HN 0.222 nan 8.370 nan 0.000 0.490 197 G N 0.328 108.734 108.800 -0.657 0.000 2.428 197 G HA2 0.458 4.421 3.960 0.006 0.000 0.304 197 G HA3 0.458 4.421 3.960 0.006 0.000 0.304 197 G C -1.388 173.373 174.900 -0.231 0.000 1.303 197 G CA -0.861 43.998 45.100 -0.402 0.000 0.825 197 G HN 0.247 nan 8.290 nan 0.000 0.484 198 M N 0.251 119.905 119.600 0.090 0.000 2.662 198 M HA 0.423 4.907 4.480 0.006 0.000 0.310 198 M C 0.979 177.328 176.300 0.081 0.000 1.204 198 M CA -0.752 54.641 55.300 0.155 0.000 0.891 198 M CB 2.186 34.960 32.600 0.290 0.000 1.732 198 M HN 0.842 nan 8.290 nan 0.000 0.467 199 K N 0.375 120.808 120.400 0.056 0.000 2.211 199 K HA 0.010 4.333 4.320 0.006 0.000 0.201 199 K C 0.211 176.840 176.600 0.049 0.000 1.052 199 K CA 1.006 57.318 56.287 0.042 0.000 0.973 199 K CB 0.525 33.037 32.500 0.021 0.000 0.766 199 K HN 0.578 nan 8.250 nan 0.000 0.466 200 D N -0.309 120.124 120.400 0.055 0.000 2.654 200 D HA 0.206 4.850 4.640 0.006 0.000 0.255 200 D C -0.380 175.944 176.300 0.039 0.000 1.101 200 D CA -0.930 53.093 54.000 0.039 0.000 1.116 200 D CB 1.109 41.924 40.800 0.024 0.000 1.348 200 D HN -0.073 nan 8.370 nan 0.000 0.609 201 I N 1.680 122.260 120.570 0.017 0.000 2.845 201 I HA -0.040 4.134 4.170 0.006 0.000 0.290 201 I C 0.590 176.699 176.117 -0.013 0.000 1.202 201 I CA 0.851 62.151 61.300 -0.001 0.000 1.406 201 I CB -1.162 36.833 38.000 -0.009 0.000 1.383 201 I HN 0.106 nan 8.210 nan 0.000 0.549 202 T N 6.589 121.116 114.554 -0.045 0.000 2.837 202 T HA 0.337 4.691 4.350 0.006 0.000 0.285 202 T C 1.457 176.077 174.700 -0.133 0.000 0.984 202 T CA -0.567 61.473 62.100 -0.100 0.000 1.049 202 T CB 2.519 71.253 68.868 -0.223 0.000 0.947 202 T HN 0.368 nan 8.240 nan 0.000 0.472 203 V N 1.183 121.028 119.914 -0.114 0.000 2.379 203 V HA 0.047 4.171 4.120 0.006 0.000 0.243 203 V C 0.887 176.899 176.094 -0.137 0.000 1.035 203 V CA 1.162 63.400 62.300 -0.103 0.000 1.035 203 V CB -0.006 31.775 31.823 -0.070 0.000 0.673 203 V HN 0.797 nan 8.190 nan 0.000 0.457 204 D N -0.453 119.848 120.400 -0.165 0.000 2.472 204 D HA 0.275 4.919 4.640 0.006 0.000 0.234 204 D C 0.978 177.117 176.300 -0.268 0.000 1.088 204 D CA -0.271 53.625 54.000 -0.174 0.000 0.882 204 D CB 0.994 41.723 40.800 -0.119 0.000 1.037 204 D HN 0.138 nan 8.370 nan 0.000 0.520 205 R N 2.066 122.368 120.500 -0.330 0.000 2.246 205 R HA 0.037 4.380 4.340 0.006 0.000 0.199 205 R C 1.677 177.931 176.300 -0.077 0.000 0.984 205 R CA 0.006 55.844 56.100 -0.436 0.000 1.015 205 R CB 0.353 30.346 30.300 -0.513 0.000 0.930 205 R HN 0.288 nan 8.270 nan 0.000 0.475 206 L N 1.004 122.193 121.223 -0.056 0.000 1.993 206 L HA 0.019 4.363 4.340 0.006 0.000 0.206 206 L C 2.247 179.129 176.870 0.019 0.000 1.074 206 L CA 2.006 56.850 54.840 0.006 0.000 0.746 206 L CB -0.903 41.154 42.059 -0.002 0.000 0.896 206 L HN 0.102 nan 8.230 nan 0.000 0.435 207 A N 0.208 123.020 122.820 -0.012 0.000 1.873 207 A HA -0.164 4.159 4.320 0.006 0.000 0.218 207 A C 0.101 177.673 177.584 -0.020 0.000 1.193 207 A CA 2.305 54.332 52.037 -0.016 0.000 0.629 207 A CB -2.280 16.694 19.000 -0.043 0.000 0.826 207 A HN 0.477 nan 8.150 nan 0.000 0.447 208 P HA -0.136 nan 4.420 nan 0.000 0.218 208 P C 1.332 178.603 177.300 -0.047 0.000 1.148 208 P CA 1.340 64.412 63.100 -0.047 0.000 0.822 208 P CB -0.123 31.585 31.700 0.013 0.000 0.784 209 R N -0.813 119.680 120.500 -0.012 0.000 2.148 209 R HA -0.035 4.309 4.340 0.006 0.000 0.223 209 R C 2.426 178.807 176.300 0.135 0.000 1.088 209 R CA 0.987 57.047 56.100 -0.067 0.000 0.985 209 R CB -0.453 29.855 30.300 0.014 0.000 0.880 209 R HN 0.308 nan 8.270 nan 0.000 0.451 210 Q N 0.029 119.898 119.800 0.114 0.000 2.079 210 Q HA -0.115 4.229 4.340 0.006 0.000 0.200 210 Q C 2.052 178.122 176.000 0.117 0.000 0.974 210 Q CA 1.395 57.276 55.803 0.130 0.000 0.840 210 Q CB 0.057 28.842 28.738 0.079 0.000 0.898 210 Q HN 0.259 nan 8.270 nan 0.000 0.430 211 R N 0.052 120.591 120.500 0.066 0.000 2.073 211 R HA -0.147 4.197 4.340 0.006 0.000 0.234 211 R C 2.299 178.643 176.300 0.073 0.000 1.134 211 R CA 1.071 57.206 56.100 0.059 0.000 0.952 211 R CB -0.519 29.797 30.300 0.025 0.000 0.850 211 R HN 0.169 nan 8.270 nan 0.000 0.433 212 L N 1.344 122.583 121.223 0.028 0.000 2.021 212 L HA -0.208 4.136 4.340 0.006 0.000 0.215 212 L C 2.070 179.044 176.870 0.173 0.000 1.074 212 L CA 1.610 56.456 54.840 0.010 0.000 0.760 212 L CB -0.826 41.066 42.059 -0.280 0.000 0.889 212 L HN 0.158 nan 8.230 nan 0.000 0.433 213 L N -0.107 121.312 121.223 0.326 0.000 1.990 213 L HA -0.180 4.164 4.340 0.006 0.000 0.213 213 L C 2.529 179.553 176.870 0.258 0.000 1.072 213 L CA 2.386 57.444 54.840 0.364 0.000 0.755 213 L CB -1.452 40.803 42.059 0.325 0.000 0.889 213 L HN 0.344 nan 8.230 nan 0.000 0.432 214 A N -0.751 122.181 122.820 0.186 0.000 1.873 214 A HA -0.064 4.260 4.320 0.006 0.000 0.215 214 A C 2.440 180.103 177.584 0.131 0.000 1.186 214 A CA 1.947 54.070 52.037 0.144 0.000 0.616 214 A CB -1.226 17.840 19.000 0.109 0.000 0.823 214 A HN 0.587 nan 8.150 nan 0.000 0.442 215 A N -0.339 122.551 122.820 0.117 0.000 1.940 215 A HA -0.058 4.266 4.320 0.006 0.000 0.219 215 A C 2.177 179.819 177.584 0.096 0.000 1.176 215 A CA 1.553 53.650 52.037 0.100 0.000 0.631 215 A CB -0.601 18.456 19.000 0.095 0.000 0.814 215 A HN 0.479 nan 8.150 nan 0.000 0.446 216 L N -0.697 120.583 121.223 0.095 0.000 2.027 216 L HA -0.184 4.159 4.340 0.006 0.000 0.206 216 L C 2.152 179.134 176.870 0.186 0.000 1.074 216 L CA 1.443 56.321 54.840 0.063 0.000 0.745 216 L CB -0.648 41.277 42.059 -0.223 0.000 0.898 216 L HN 0.255 nan 8.230 nan 0.000 0.433 217 D N -0.230 120.320 120.400 0.251 0.000 2.158 217 D HA -0.234 4.410 4.640 0.006 0.000 0.197 217 D C 2.063 178.447 176.300 0.139 0.000 0.995 217 D CA 1.195 55.331 54.000 0.227 0.000 0.846 217 D CB 0.051 40.963 40.800 0.187 0.000 0.941 217 D HN 0.372 nan 8.370 nan 0.000 0.456 218 E N 0.037 120.305 120.200 0.113 0.000 2.046 218 E HA -0.107 4.247 4.350 0.006 0.000 0.190 218 E C 2.128 178.771 176.600 0.071 0.000 0.982 218 E CA 0.497 56.945 56.400 0.081 0.000 0.800 218 E CB 0.153 29.895 29.700 0.071 0.000 0.756 218 E HN -0.030 nan 8.360 nan 0.000 0.449 219 V N 2.102 122.060 119.914 0.074 0.000 2.453 219 V HA -0.268 3.855 4.120 0.006 0.000 0.252 219 V C 2.263 178.395 176.094 0.064 0.000 1.068 219 V CA 2.023 64.355 62.300 0.054 0.000 1.070 219 V CB -0.599 31.250 31.823 0.044 0.000 0.664 219 V HN 0.457 nan 8.190 nan 0.000 0.461 220 I N -1.247 119.384 120.570 0.101 0.000 3.883 220 I HA 0.090 4.263 4.170 0.006 0.000 0.326 220 I C 2.333 178.496 176.117 0.077 0.000 1.283 220 I CA 0.787 62.150 61.300 0.105 0.000 1.161 220 I CB -0.392 37.702 38.000 0.157 0.000 1.012 220 I HN 0.267 nan 8.210 nan 0.000 0.421 221 S N 1.542 117.282 115.700 0.066 0.000 2.380 221 S HA -0.303 4.171 4.470 0.006 0.000 0.229 221 S C 1.141 175.759 174.600 0.031 0.000 1.043 221 S CA 1.215 59.444 58.200 0.048 0.000 1.038 221 S CB -0.819 62.407 63.200 0.043 0.000 0.872 221 S HN 0.753 nan 8.310 nan 0.000 0.456 222 E N 2.432 122.643 120.200 0.017 0.000 2.238 222 E HA 0.076 4.430 4.350 0.006 0.000 0.264 222 E C -0.769 175.834 176.600 0.004 0.000 1.136 222 E CA -0.174 56.227 56.400 0.001 0.000 0.929 222 E CB 0.159 29.845 29.700 -0.022 0.000 1.010 222 E HN 0.377 nan 8.360 nan 0.000 0.440 223 K N 4.593 125.002 120.400 0.014 0.000 2.447 223 K HA 0.125 4.448 4.320 0.006 0.000 0.281 223 K C -0.184 176.427 176.600 0.019 0.000 1.031 223 K CA 0.168 56.470 56.287 0.024 0.000 1.019 223 K CB 0.557 33.072 32.500 0.025 0.000 0.918 223 K HN 0.500 nan 8.250 nan 0.000 0.476 224 L N 1.944 123.191 121.223 0.039 0.000 2.304 224 L HA 0.297 4.641 4.340 0.006 0.000 0.268 224 L C 0.294 177.213 176.870 0.080 0.000 1.010 224 L CA -1.209 53.661 54.840 0.049 0.000 0.813 224 L CB 1.153 43.203 42.059 -0.016 0.000 1.315 224 L HN 0.569 nan 8.230 nan 0.000 0.445 225 N N 2.054 120.810 118.700 0.095 0.000 2.402 225 N HA 0.121 4.865 4.740 0.006 0.000 0.252 225 N C -1.857 173.644 175.510 -0.015 0.000 1.118 225 N CA -1.807 51.244 53.050 0.001 0.000 0.945 225 N CB 1.277 39.693 38.487 -0.117 0.000 1.147 225 N HN 0.245 nan 8.380 nan 0.000 0.495 226 P HA -0.159 nan 4.420 nan 0.000 0.217 226 P C 0.564 177.838 177.300 -0.044 0.000 1.148 226 P CA 1.133 64.232 63.100 -0.002 0.000 0.834 226 P CB 0.101 31.797 31.700 -0.005 0.000 0.783 227 A N -2.016 120.707 122.820 -0.161 0.000 2.235 227 A HA -0.081 4.242 4.320 0.006 0.000 0.208 227 A C 1.442 178.940 177.584 -0.142 0.000 1.172 227 A CA 0.903 52.828 52.037 -0.187 0.000 0.786 227 A CB -1.265 17.565 19.000 -0.283 0.000 0.804 227 A HN 0.351 nan 8.150 nan 0.000 0.479 228 H N -3.941 115.174 119.070 0.075 0.000 3.436 228 H HA 0.197 4.757 4.556 0.006 0.000 0.244 228 H C -0.191 175.218 175.328 0.136 0.000 1.009 228 H CA -0.007 56.096 56.048 0.092 0.000 1.129 228 H CB 0.590 30.413 29.762 0.101 0.000 1.473 228 H HN 0.600 nan 8.280 nan 0.000 0.510 229 H N 0.088 119.248 119.070 0.150 0.000 2.865 229 H HA 0.505 5.065 4.556 0.007 0.000 0.362 229 H C -1.690 173.657 175.328 0.031 0.000 1.114 229 H CA -0.617 55.478 56.048 0.079 0.000 1.208 229 H CB 1.284 31.092 29.762 0.078 0.000 1.727 229 H HN 0.016 nan 8.280 nan 0.000 0.534 230 I N 3.778 123.909 120.570 -0.730 0.000 2.533 230 I HA 0.233 4.407 4.170 0.006 0.000 0.290 230 I C -0.896 174.826 176.117 -0.658 0.000 1.056 230 I CA -0.785 60.196 61.300 -0.533 0.000 1.057 230 I CB 1.994 39.810 38.000 -0.306 0.000 1.240 230 I HN 0.556 nan 8.210 nan 0.000 0.423 231 D N 5.132 125.342 120.400 -0.317 0.000 2.168 231 D HA 0.692 5.336 4.640 0.006 0.000 0.246 231 D C -0.626 175.630 176.300 -0.073 0.000 1.050 231 D CA -0.086 53.842 54.000 -0.120 0.000 0.857 231 D CB 2.269 43.101 40.800 0.054 0.000 1.169 231 D HN 0.580 nan 8.370 nan 0.000 0.453 232 A N 1.379 124.156 122.820 -0.072 0.000 2.422 232 A HA 0.609 4.933 4.320 0.006 0.000 0.302 232 A C -0.607 176.902 177.584 -0.125 0.000 1.041 232 A CA -0.751 51.239 52.037 -0.078 0.000 0.708 232 A CB 1.353 20.297 19.000 -0.094 0.000 1.257 232 A HN 0.322 nan 8.150 nan 0.000 0.414 233 V N -0.062 119.736 119.914 -0.193 0.000 2.513 233 V HA 0.794 4.918 4.120 0.006 0.000 0.299 233 V C -0.238 175.543 176.094 -0.522 0.000 1.035 233 V CA -0.584 61.430 62.300 -0.477 0.000 0.889 233 V CB 1.442 32.830 31.823 -0.724 0.000 0.988 233 V HN 0.973 nan 8.190 nan 0.000 0.440 234 E N 3.601 123.510 120.200 -0.485 0.000 2.155 234 E HA 0.526 4.880 4.350 0.006 0.000 0.264 234 E C -0.047 176.664 176.600 0.185 0.000 0.886 234 E CA -0.432 55.889 56.400 -0.131 0.000 0.752 234 E CB 1.738 31.416 29.700 -0.036 0.000 1.133 234 E HN 1.028 nan 8.360 nan 0.000 0.414 235 S N 4.133 120.064 115.700 0.385 0.000 2.614 235 S HA 0.379 4.853 4.470 0.006 0.000 0.265 235 S C -0.101 174.703 174.600 0.339 0.000 1.303 235 S CA -0.629 57.909 58.200 0.563 0.000 1.000 235 S CB 1.390 64.871 63.200 0.468 0.000 0.935 235 S HN 0.625 nan 8.310 nan 0.000 0.551 236 K N 0.066 120.542 120.400 0.127 0.000 2.556 236 K HA 0.431 4.754 4.320 0.006 0.000 0.274 236 K C -0.305 176.160 176.600 -0.226 0.000 0.966 236 K CA -0.842 55.343 56.287 -0.169 0.000 0.865 236 K CB 1.505 33.872 32.500 -0.222 0.000 1.444 236 K HN 0.503 nan 8.250 nan 0.000 0.433 237 L N 2.757 123.795 121.223 -0.309 0.000 2.200 237 L HA 0.452 4.796 4.340 0.006 0.000 0.200 237 L C -0.259 176.632 176.870 0.035 0.000 1.072 237 L CA 1.176 55.927 54.840 -0.149 0.000 0.787 237 L CB 0.119 42.058 42.059 -0.200 0.000 0.957 237 L HN 0.651 nan 8.230 nan 0.000 0.459 238 F N -2.217 117.613 119.950 -0.200 0.000 2.744 238 F HA 0.707 5.237 4.527 0.006 0.000 0.311 238 F C -0.509 175.248 175.800 -0.072 0.000 1.144 238 F CA -0.399 57.530 58.000 -0.117 0.000 0.938 238 F CB 0.314 39.268 39.000 -0.076 0.000 1.292 238 F HN -0.016 nan 8.300 nan 0.000 0.444 239 G N 1.472 110.161 108.800 -0.185 0.000 2.733 239 G HA2 0.612 4.576 3.960 0.006 0.000 0.288 239 G HA3 0.612 4.576 3.960 0.006 0.000 0.288 239 G C -1.516 173.371 174.900 -0.022 0.000 1.373 239 G CA -1.260 43.700 45.100 -0.232 0.000 0.895 239 G HN 0.833 nan 8.290 nan 0.000 0.479 240 I N 1.350 121.897 120.570 -0.039 0.000 2.471 240 I HA 0.308 4.482 4.170 0.006 0.000 0.286 240 I C 1.465 177.568 176.117 -0.023 0.000 1.079 240 I CA 1.299 62.571 61.300 -0.046 0.000 1.398 240 I CB 0.727 38.633 38.000 -0.157 0.000 1.403 240 I HN 1.041 nan 8.210 nan 0.000 0.530 241 G N 5.185 113.981 108.800 -0.007 0.000 2.179 241 G HA2 -0.217 3.747 3.960 0.006 0.000 0.260 241 G HA3 -0.217 3.747 3.960 0.006 0.000 0.260 241 G C 0.418 175.309 174.900 -0.015 0.000 0.977 241 G CA 0.153 45.245 45.100 -0.013 0.000 0.641 241 G HN 1.011 nan 8.290 nan 0.000 0.533 242 A N -0.615 122.209 122.820 0.007 0.000 3.106 242 A HA 0.695 5.019 4.320 0.006 0.000 0.227 242 A C 0.749 178.381 177.584 0.081 0.000 0.920 242 A CA 0.892 52.925 52.037 -0.008 0.000 1.088 242 A CB 0.281 19.225 19.000 -0.092 0.000 1.233 242 A HN 0.211 nan 8.150 nan 0.000 0.503 243 E N -0.177 120.102 120.200 0.132 0.000 2.208 243 E HA -0.050 4.304 4.350 0.006 0.000 0.193 243 E C 1.755 178.417 176.600 0.103 0.000 0.988 243 E CA 1.577 58.094 56.400 0.195 0.000 0.828 243 E CB 0.131 29.891 29.700 0.099 0.000 0.763 243 E HN 0.491 nan 8.360 nan 0.000 0.478 244 S N -0.681 115.076 115.700 0.095 0.000 2.478 244 S HA 0.074 4.547 4.470 0.006 0.000 0.222 244 S C -0.363 174.353 174.600 0.193 0.000 1.008 244 S CA 0.141 58.404 58.200 0.104 0.000 0.928 244 S CB 0.160 63.413 63.200 0.088 0.000 0.781 244 S HN 0.357 nan 8.310 nan 0.000 0.518 245 Y N 0.348 120.662 120.300 0.022 0.000 2.521 245 Y HA 0.435 4.988 4.550 0.006 0.000 0.326 245 Y C -1.856 174.040 175.900 -0.006 0.000 1.176 245 Y CA -0.787 57.321 58.100 0.013 0.000 1.079 245 Y CB 0.742 39.212 38.460 0.017 0.000 1.341 245 Y HN -0.220 nan 8.280 nan 0.000 0.456 246 T N 5.544 119.780 114.554 -0.529 0.000 2.840 246 T HA 0.356 4.710 4.350 0.006 0.000 0.287 246 T C 0.630 174.791 174.700 -0.898 0.000 0.991 246 T CA -0.466 61.262 62.100 -0.620 0.000 0.964 246 T CB 1.608 70.313 68.868 -0.271 0.000 0.954 246 T HN 0.615 nan 8.240 nan 0.000 0.438 247 V N 2.733 122.062 119.914 -0.974 0.000 2.220 247 V HA -0.048 4.076 4.120 0.006 0.000 0.246 247 V C 1.969 177.609 176.094 -0.757 0.000 1.049 247 V CA 1.977 63.807 62.300 -0.784 0.000 1.003 247 V CB -0.696 30.806 31.823 -0.535 0.000 0.634 247 V HN 0.996 nan 8.190 nan 0.000 0.444 248 G N 1.530 109.888 108.800 -0.738 0.000 3.064 248 G HA2 0.363 4.327 3.960 0.006 0.000 0.286 248 G HA3 0.363 4.327 3.960 0.006 0.000 0.286 248 G C 0.313 174.977 174.900 -0.394 0.000 0.834 248 G CA 0.454 44.974 45.100 -0.968 0.000 1.856 248 G HN 0.594 nan 8.290 nan 0.000 0.559 249 S N 1.341 116.899 115.700 -0.237 0.000 2.655 249 S HA 0.146 4.620 4.470 0.006 0.000 0.265 249 S C 1.596 176.285 174.600 0.148 0.000 1.240 249 S CA -0.321 57.874 58.200 -0.008 0.000 0.986 249 S CB 1.217 64.448 63.200 0.051 0.000 0.985 249 S HN 0.355 nan 8.310 nan 0.000 0.562 250 N N 1.352 120.190 118.700 0.230 0.000 2.021 250 N HA -0.239 4.505 4.740 0.006 0.000 0.198 250 N C 1.394 177.084 175.510 0.300 0.000 1.041 250 N CA 2.462 55.722 53.050 0.350 0.000 0.862 250 N CB -0.990 37.753 38.487 0.426 0.000 1.048 250 N HN 0.750 nan 8.380 nan 0.000 0.427 251 E N -0.472 119.868 120.200 0.234 0.000 2.085 251 E HA -0.120 4.234 4.350 0.006 0.000 0.194 251 E C 1.815 178.510 176.600 0.158 0.000 0.994 251 E CA 1.080 57.583 56.400 0.172 0.000 0.801 251 E CB -0.595 29.188 29.700 0.139 0.000 0.743 251 E HN 0.523 nan 8.360 nan 0.000 0.453 252 F N -0.169 119.796 119.950 0.026 0.000 2.069 252 F HA -0.274 4.256 4.527 0.005 0.000 0.298 252 F C 1.814 177.649 175.800 0.058 0.000 1.113 252 F CA 1.669 59.643 58.000 -0.043 0.000 1.214 252 F CB -0.277 38.586 39.000 -0.229 0.000 0.978 252 F HN 0.075 nan 8.300 nan 0.000 0.474 253 Y N -1.252 119.227 120.300 0.298 0.000 2.395 253 Y HA -0.172 4.382 4.550 0.005 0.000 0.293 253 Y C 2.305 178.287 175.900 0.137 0.000 1.123 253 Y CA 0.440 58.667 58.100 0.211 0.000 1.227 253 Y CB -0.197 38.425 38.460 0.269 0.000 1.012 253 Y HN 0.213 nan 8.280 nan 0.000 0.552 254 M N 0.495 120.254 119.600 0.264 0.000 2.086 254 M HA -0.064 4.420 4.480 0.006 0.000 0.261 254 M C 2.260 178.602 176.300 0.070 0.000 1.067 254 M CA 2.188 57.584 55.300 0.159 0.000 1.116 254 M CB -1.050 31.624 32.600 0.123 0.000 1.348 254 M HN 0.141 nan 8.290 nan 0.000 0.407 255 G N -1.227 107.583 108.800 0.016 0.000 2.459 255 G HA2 -0.316 3.648 3.960 0.006 0.000 0.217 255 G HA3 -0.316 3.648 3.960 0.006 0.000 0.217 255 G C 1.512 176.365 174.900 -0.079 0.000 1.183 255 G CA 1.217 46.276 45.100 -0.068 0.000 0.776 255 G HN 0.574 nan 8.290 nan 0.000 0.552 256 Y N 1.883 122.065 120.300 -0.196 0.000 2.053 256 Y HA -0.150 4.403 4.550 0.005 0.000 0.277 256 Y C 3.091 178.979 175.900 -0.020 0.000 1.159 256 Y CA 2.101 60.117 58.100 -0.139 0.000 1.125 256 Y CB -0.474 37.914 38.460 -0.120 0.000 0.969 256 Y HN 0.262 nan 8.280 nan 0.000 0.492 257 A N -0.783 122.150 122.820 0.189 0.000 1.940 257 A HA -0.272 4.051 4.320 0.006 0.000 0.219 257 A C 2.328 179.912 177.584 -0.001 0.000 1.176 257 A CA 2.719 54.822 52.037 0.110 0.000 0.631 257 A CB -1.604 17.483 19.000 0.146 0.000 0.814 257 A HN 0.654 nan 8.150 nan 0.000 0.446 258 T N -1.340 113.207 114.554 -0.010 0.000 2.737 258 T HA -0.173 4.180 4.350 0.006 0.000 0.265 258 T C 2.162 176.818 174.700 -0.074 0.000 1.038 258 T CA 2.352 64.443 62.100 -0.014 0.000 1.144 258 T CB -0.898 67.954 68.868 -0.026 0.000 0.866 258 T HN 0.747 nan 8.240 nan 0.000 0.434 259 S N 1.641 117.250 115.700 -0.152 0.000 2.356 259 S HA -0.029 4.445 4.470 0.006 0.000 0.223 259 S C 2.128 176.591 174.600 -0.228 0.000 1.032 259 S CA 0.756 58.843 58.200 -0.189 0.000 1.005 259 S CB -0.450 62.614 63.200 -0.227 0.000 0.867 259 S HN 0.467 nan 8.310 nan 0.000 0.449 260 R N 0.664 120.949 120.500 -0.359 0.000 2.334 260 R HA 0.354 4.698 4.340 0.006 0.000 0.216 260 R C -0.041 176.174 176.300 -0.142 0.000 0.905 260 R CA 0.119 56.041 56.100 -0.296 0.000 1.064 260 R CB -0.283 29.724 30.300 -0.489 0.000 1.046 260 R HN 0.288 nan 8.270 nan 0.000 0.508 261 Q N 0.161 119.902 119.800 -0.098 0.000 2.463 261 Q HA -0.169 4.175 4.340 0.006 0.000 0.299 261 Q C -0.261 175.742 176.000 0.004 0.000 1.353 261 Q CA 1.567 57.355 55.803 -0.026 0.000 0.828 261 Q CB -2.506 26.224 28.738 -0.014 0.000 1.157 261 Q HN 0.568 nan 8.270 nan 0.000 0.436 262 T N -3.687 110.882 114.554 0.025 0.000 2.910 262 T HA 0.817 5.170 4.350 0.006 0.000 0.279 262 T C 0.474 175.206 174.700 0.052 0.000 0.989 262 T CA -0.290 61.845 62.100 0.059 0.000 0.968 262 T CB 1.933 70.880 68.868 0.132 0.000 1.135 262 T HN 0.402 nan 8.240 nan 0.000 0.562 263 A N 0.322 123.161 122.820 0.032 0.000 2.332 263 A HA 0.631 4.955 4.320 0.006 0.000 0.258 263 A C -0.405 177.197 177.584 0.030 0.000 1.087 263 A CA -0.700 51.356 52.037 0.031 0.000 0.802 263 A CB -0.046 18.960 19.000 0.010 0.000 1.042 263 A HN 0.871 nan 8.150 nan 0.000 0.489 264 L N 1.661 122.907 121.223 0.038 0.000 2.329 264 L HA 0.582 4.926 4.340 0.006 0.000 0.279 264 L C -0.396 176.474 176.870 -0.000 0.000 1.014 264 L CA -0.267 54.594 54.840 0.035 0.000 0.814 264 L CB 1.439 43.545 42.059 0.080 0.000 1.257 264 L HN 0.806 nan 8.230 nan 0.000 0.424 265 C N 6.607 125.879 119.300 -0.046 0.000 2.303 265 C HA 0.627 5.091 4.460 0.006 0.000 0.326 265 C C -0.481 174.477 174.990 -0.054 0.000 1.285 265 C CA -0.906 58.045 59.018 -0.112 0.000 1.675 265 C CB -0.476 27.110 27.740 -0.258 0.000 2.289 265 C HN 0.767 nan 8.230 nan 0.000 0.512 266 L N 6.477 127.677 121.223 -0.038 0.000 2.295 266 L HA 0.417 4.761 4.340 0.006 0.000 0.281 266 L C -0.107 176.778 176.870 0.025 0.000 1.018 266 L CA 0.012 54.894 54.840 0.070 0.000 0.841 266 L CB 0.844 42.925 42.059 0.036 0.000 1.218 266 L HN 0.686 nan 8.230 nan 0.000 0.424 267 D N 2.827 123.250 120.400 0.038 0.000 2.329 267 D HA 0.253 4.897 4.640 0.006 0.000 0.232 267 D C 0.866 177.228 176.300 0.104 0.000 1.088 267 D CA -0.245 53.685 54.000 -0.117 0.000 0.835 267 D CB 2.282 42.679 40.800 -0.672 0.000 1.078 267 D HN 0.610 nan 8.370 nan 0.000 0.495 268 A N 3.058 125.931 122.820 0.087 0.000 2.139 268 A HA -0.071 4.253 4.320 0.006 0.000 0.221 268 A C 1.738 179.411 177.584 0.149 0.000 1.159 268 A CA 1.602 53.711 52.037 0.120 0.000 0.662 268 A CB -0.177 18.845 19.000 0.036 0.000 0.796 268 A HN 0.612 nan 8.150 nan 0.000 0.463 269 G N -3.041 105.816 108.800 0.095 0.000 3.126 269 G HA2 0.142 4.106 3.960 0.006 0.000 0.224 269 G HA3 0.142 4.106 3.960 0.006 0.000 0.224 269 G C 0.871 175.874 174.900 0.172 0.000 1.142 269 G CA 0.089 45.239 45.100 0.082 0.000 0.759 269 G HN 0.772 nan 8.290 nan 0.000 0.550 270 H N -0.848 118.165 119.070 -0.095 0.000 2.529 270 H HA 0.292 4.852 4.556 0.006 0.000 0.277 270 H C -0.070 174.831 175.328 -0.712 0.000 1.004 270 H CA -0.346 55.447 56.048 -0.425 0.000 1.167 270 H CB 0.418 29.820 29.762 -0.599 0.000 1.445 270 H HN 0.244 nan 8.280 nan 0.000 0.554 271 F N -0.759 119.274 119.950 0.137 0.000 2.629 271 F HA 0.245 4.776 4.527 0.006 0.000 0.386 271 F C 0.868 176.714 175.800 0.078 0.000 1.135 271 F CA -1.022 57.044 58.000 0.110 0.000 1.116 271 F CB 0.418 39.510 39.000 0.153 0.000 1.426 271 F HN 0.025 nan 8.300 nan 0.000 0.501 272 H N -0.089 119.181 119.070 0.333 0.000 2.660 272 H HA 0.225 4.784 4.556 0.006 0.000 0.374 272 H C -2.227 173.203 175.328 0.169 0.000 1.291 272 H CA -1.090 55.081 56.048 0.205 0.000 1.437 272 H CB -0.435 29.420 29.762 0.156 0.000 1.509 272 H HN 0.100 nan 8.280 nan 0.000 0.614 273 P HA -0.040 nan 4.420 nan 0.000 0.268 273 P C 0.617 178.004 177.300 0.145 0.000 1.205 273 P CA 0.873 64.070 63.100 0.162 0.000 0.771 273 P CB 0.537 32.304 31.700 0.112 0.000 0.858 274 T N -1.535 113.082 114.554 0.105 0.000 7.679 274 T HA -0.305 4.049 4.350 0.006 0.000 0.300 274 T C 0.219 174.963 174.700 0.074 0.000 2.098 274 T CA 1.281 63.423 62.100 0.070 0.000 3.313 274 T CB -2.357 66.540 68.868 0.048 0.000 1.898 274 T HN 0.605 nan 8.240 nan 0.000 1.144 275 E N 1.320 121.599 120.200 0.132 0.000 2.360 275 E HA 0.485 4.839 4.350 0.006 0.000 0.269 275 E C 0.265 176.894 176.600 0.047 0.000 1.022 275 E CA -0.227 56.240 56.400 0.112 0.000 0.887 275 E CB 1.143 30.996 29.700 0.255 0.000 0.990 275 E HN 0.869 nan 8.360 nan 0.000 0.426 276 V N 3.730 123.614 119.914 -0.049 0.000 2.588 276 V HA 0.312 4.436 4.120 0.006 0.000 0.304 276 V C 0.907 176.888 176.094 -0.188 0.000 1.042 276 V CA -0.640 61.608 62.300 -0.087 0.000 0.877 276 V CB 1.272 33.062 31.823 -0.056 0.000 0.996 276 V HN 0.867 nan 8.190 nan 0.000 0.425 277 I N 1.611 122.060 120.570 -0.202 0.000 2.761 277 I HA -0.010 4.163 4.170 0.006 0.000 0.261 277 I C 2.256 178.289 176.117 -0.140 0.000 1.198 277 I CA 1.690 62.841 61.300 -0.248 0.000 1.482 277 I CB -0.194 37.687 38.000 -0.199 0.000 1.100 277 I HN 0.771 nan 8.210 nan 0.000 0.445 278 S N 1.323 116.963 115.700 -0.099 0.000 2.387 278 S HA -0.329 4.145 4.470 0.006 0.000 0.230 278 S C 1.642 176.204 174.600 -0.063 0.000 1.035 278 S CA 1.922 60.078 58.200 -0.074 0.000 1.014 278 S CB -0.909 62.250 63.200 -0.069 0.000 0.836 278 S HN 0.737 nan 8.310 nan 0.000 0.466 279 D N 1.402 121.757 120.400 -0.075 0.000 2.183 279 D HA -0.053 4.591 4.640 0.006 0.000 0.203 279 D C 1.882 178.145 176.300 -0.061 0.000 0.969 279 D CA 1.009 54.974 54.000 -0.060 0.000 0.842 279 D CB -0.151 40.612 40.800 -0.063 0.000 0.957 279 D HN 0.500 nan 8.370 nan 0.000 0.484 280 K N 0.013 120.358 120.400 -0.093 0.000 2.211 280 K HA -0.017 4.307 4.320 0.006 0.000 0.203 280 K C 2.108 178.681 176.600 -0.044 0.000 1.050 280 K CA 0.677 56.916 56.287 -0.080 0.000 0.945 280 K CB 0.022 32.437 32.500 -0.143 0.000 0.732 280 K HN 0.284 nan 8.250 nan 0.000 0.451 281 I N 1.606 122.149 120.570 -0.045 0.000 2.068 281 I HA -0.392 3.782 4.170 0.006 0.000 0.238 281 I C 2.560 178.657 176.117 -0.034 0.000 1.046 281 I CA 1.966 63.249 61.300 -0.028 0.000 1.306 281 I CB -0.731 37.259 38.000 -0.017 0.000 1.023 281 I HN 0.240 nan 8.210 nan 0.000 0.399 282 S N 0.894 116.566 115.700 -0.048 0.000 2.447 282 S HA -0.029 4.445 4.470 0.006 0.000 0.233 282 S C 2.049 176.586 174.600 -0.105 0.000 1.006 282 S CA 0.705 58.830 58.200 -0.125 0.000 0.957 282 S CB -0.378 62.693 63.200 -0.214 0.000 0.773 282 S HN 0.445 nan 8.310 nan 0.000 0.507 283 A N 2.118 124.914 122.820 -0.041 0.000 1.874 283 A HA 0.489 4.812 4.320 0.006 0.000 0.214 283 A C 2.555 180.187 177.584 0.079 0.000 1.189 283 A CA 1.283 53.330 52.037 0.016 0.000 0.615 283 A CB -1.493 17.542 19.000 0.059 0.000 0.830 283 A HN 0.787 nan 8.150 nan 0.000 0.443 284 A N 0.789 123.657 122.820 0.081 0.000 1.883 284 A HA -0.222 4.101 4.320 0.006 0.000 0.217 284 A C 2.287 179.911 177.584 0.067 0.000 1.186 284 A CA 2.213 54.325 52.037 0.125 0.000 0.624 284 A CB -0.816 18.227 19.000 0.072 0.000 0.822 284 A HN 0.870 nan 8.150 nan 0.000 0.444 285 M N -0.835 118.752 119.600 -0.021 0.000 2.623 285 M HA -0.005 4.479 4.480 0.006 0.000 0.258 285 M C 0.963 177.170 176.300 -0.154 0.000 1.067 285 M CA 1.600 56.859 55.300 -0.067 0.000 1.068 285 M CB -0.550 32.002 32.600 -0.079 0.000 1.409 285 M HN 0.306 nan 8.290 nan 0.000 0.504 286 L N -1.117 119.917 121.223 -0.315 0.000 2.558 286 L HA 0.081 4.425 4.340 0.006 0.000 0.225 286 L C 1.010 177.418 176.870 -0.771 0.000 1.128 286 L CA 0.437 54.916 54.840 -0.601 0.000 0.868 286 L CB -0.253 41.261 42.059 -0.909 0.000 1.006 286 L HN 0.337 nan 8.230 nan 0.000 0.454 287 Y N -1.481 118.808 120.300 -0.018 0.000 2.652 287 Y HA 0.183 4.737 4.550 0.006 0.000 0.274 287 Y C 0.872 176.766 175.900 -0.011 0.000 1.148 287 Y CA -0.676 57.416 58.100 -0.014 0.000 1.219 287 Y CB 0.577 39.031 38.460 -0.010 0.000 1.337 287 Y HN -0.125 nan 8.280 nan 0.000 0.490 288 V N -0.641 119.358 119.914 0.142 0.000 2.612 288 V HA 0.413 4.537 4.120 0.006 0.000 0.301 288 V C -2.194 173.927 176.094 0.045 0.000 1.046 288 V CA -2.000 60.352 62.300 0.086 0.000 0.946 288 V CB 1.687 33.563 31.823 0.088 0.000 1.003 288 V HN -0.102 nan 8.190 nan 0.000 0.459 289 P HA 0.186 nan 4.420 nan 0.000 0.235 289 P C 0.076 177.399 177.300 0.039 0.000 1.177 289 P CA 0.630 63.748 63.100 0.028 0.000 0.785 289 P CB 0.373 32.090 31.700 0.028 0.000 0.885 290 Q N -1.360 118.473 119.800 0.055 0.000 2.534 290 Q HA 0.639 4.983 4.340 0.006 0.000 0.290 290 Q C -1.450 174.601 176.000 0.085 0.000 0.991 290 Q CA -0.631 55.224 55.803 0.086 0.000 0.783 290 Q CB 2.262 31.102 28.738 0.170 0.000 1.470 290 Q HN -0.114 nan 8.270 nan 0.000 0.406 291 L N 1.508 122.796 121.223 0.109 0.000 2.422 291 L HA 0.617 4.961 4.340 0.006 0.000 0.264 291 L C -1.702 175.253 176.870 0.141 0.000 0.984 291 L CA -0.927 53.962 54.840 0.081 0.000 0.819 291 L CB 2.078 44.151 42.059 0.024 0.000 1.330 291 L HN 0.442 nan 8.230 nan 0.000 0.410 292 L N 4.082 125.352 121.223 0.079 0.000 2.356 292 L HA 0.607 4.950 4.340 0.006 0.000 0.277 292 L C -1.297 175.574 176.870 0.001 0.000 0.996 292 L CA -0.126 54.758 54.840 0.074 0.000 0.822 292 L CB 1.492 43.550 42.059 -0.003 0.000 1.256 292 L HN 0.388 nan 8.230 nan 0.000 0.413 293 L N 5.260 126.505 121.223 0.037 0.000 2.295 293 L HA 0.436 4.780 4.340 0.006 0.000 0.285 293 L C -0.386 176.555 176.870 0.118 0.000 1.035 293 L CA -0.531 54.324 54.840 0.025 0.000 0.806 293 L CB 1.100 43.169 42.059 0.016 0.000 1.214 293 L HN 0.649 nan 8.230 nan 0.000 0.426 294 H N 2.557 121.601 119.070 -0.043 0.000 2.680 294 H HA 0.242 4.801 4.556 0.006 0.000 0.260 294 H C -0.551 174.728 175.328 -0.082 0.000 1.328 294 H CA -0.830 55.171 56.048 -0.079 0.000 1.269 294 H CB 1.164 30.844 29.762 -0.136 0.000 1.446 294 H HN 0.300 nan 8.280 nan 0.000 0.527 295 V N 3.012 122.958 119.914 0.054 0.000 2.450 295 V HA 0.020 4.143 4.120 0.006 0.000 0.281 295 V C 0.502 176.611 176.094 0.026 0.000 1.019 295 V CA 0.483 62.795 62.300 0.021 0.000 1.062 295 V CB 0.696 32.526 31.823 0.011 0.000 0.979 295 V HN 0.600 nan 8.190 nan 0.000 0.477 296 S N 4.582 120.290 115.700 0.015 0.000 2.651 296 S HA 0.718 5.192 4.470 0.006 0.000 0.279 296 S C -0.690 173.888 174.600 -0.037 0.000 1.148 296 S CA -1.010 57.198 58.200 0.015 0.000 0.837 296 S CB 1.841 65.014 63.200 -0.045 0.000 1.138 296 S HN 0.825 nan 8.310 nan 0.000 0.478 297 R N 2.217 122.670 120.500 -0.078 0.000 2.358 297 R HA 0.508 4.851 4.340 0.006 0.000 0.309 297 R C -2.796 173.400 176.300 -0.172 0.000 1.026 297 R CA -1.843 54.187 56.100 -0.116 0.000 0.909 297 R CB 1.345 31.565 30.300 -0.134 0.000 1.153 297 R HN 0.378 nan 8.270 nan 0.000 0.515 298 P HA 0.104 nan 4.420 nan 0.000 0.278 298 P C -0.785 176.350 177.300 -0.275 0.000 1.238 298 P CA -0.381 62.570 63.100 -0.248 0.000 0.794 298 P CB 1.691 33.311 31.700 -0.134 0.000 0.955 299 V N 4.838 124.521 119.914 -0.385 0.000 2.315 299 V HA 0.281 4.405 4.120 0.006 0.000 0.265 299 V C 0.899 176.930 176.094 -0.106 0.000 1.019 299 V CA -0.598 61.504 62.300 -0.331 0.000 0.824 299 V CB -0.232 31.200 31.823 -0.653 0.000 1.072 299 V HN 0.621 nan 8.190 nan 0.000 0.448 300 R N 0.590 121.099 120.500 0.014 0.000 3.989 300 R HA -0.158 4.186 4.340 0.006 0.000 0.377 300 R C -0.072 176.472 176.300 0.406 0.000 1.158 300 R CA 1.564 57.771 56.100 0.178 0.000 1.035 300 R CB -1.587 28.815 30.300 0.169 0.000 1.557 300 R HN 0.926 nan 8.270 nan 0.000 0.551 301 W N -1.449 119.912 121.300 0.102 0.000 3.002 301 W HA 0.273 4.937 4.660 0.006 0.000 0.346 301 W C -1.881 174.595 176.519 -0.071 0.000 1.158 301 W CA -0.850 56.559 57.345 0.107 0.000 1.150 301 W CB 0.253 29.814 29.460 0.169 0.000 1.446 301 W HN -0.110 nan 8.180 nan 0.000 0.564 302 D N 1.750 121.921 120.400 -0.382 0.000 2.608 302 D HA 0.181 4.825 4.640 0.006 0.000 0.224 302 D C 1.465 177.073 176.300 -1.154 0.000 1.123 302 D CA 0.737 54.399 54.000 -0.563 0.000 1.030 302 D CB 0.321 40.891 40.800 -0.384 0.000 1.093 302 D HN 0.449 nan 8.370 nan 0.000 0.497 303 S N 1.247 115.994 115.700 -1.588 0.000 2.527 303 S HA -0.066 4.408 4.470 0.006 0.000 0.222 303 S C 0.535 174.644 174.600 -0.819 0.000 0.985 303 S CA -0.095 57.068 58.200 -1.729 0.000 0.921 303 S CB -0.020 62.489 63.200 -1.152 0.000 0.772 303 S HN 0.457 nan 8.310 nan 0.000 0.529 304 D N 1.470 121.488 120.400 -0.637 0.000 2.716 304 D HA -0.134 4.510 4.640 0.006 0.000 0.239 304 D C -0.619 175.477 176.300 -0.340 0.000 1.125 304 D CA 0.809 54.470 54.000 -0.565 0.000 0.681 304 D CB -1.604 38.435 40.800 -1.267 0.000 1.070 304 D HN 0.568 nan 8.370 nan 0.000 0.432 305 H N -1.186 117.673 119.070 -0.351 0.000 2.546 305 H HA 0.365 4.925 4.556 0.006 0.000 0.365 305 H C 0.697 175.807 175.328 -0.363 0.000 1.220 305 H CA -0.347 55.529 56.048 -0.287 0.000 1.386 305 H CB 0.775 30.388 29.762 -0.248 0.000 1.510 305 H HN -0.151 nan 8.280 nan 0.000 0.591 306 V N 2.187 121.844 119.914 -0.428 0.000 2.673 306 V HA -0.074 4.050 4.120 0.006 0.000 0.303 306 V C 0.195 175.902 176.094 -0.644 0.000 1.046 306 V CA -0.122 61.585 62.300 -0.989 0.000 1.126 306 V CB 0.546 31.975 31.823 -0.656 0.000 0.934 306 V HN 0.438 nan 8.190 nan 0.000 0.487 307 V N 7.405 126.869 119.914 -0.749 0.000 2.458 307 V HA 0.053 4.176 4.120 0.006 0.000 0.287 307 V C 0.411 176.376 176.094 -0.215 0.000 1.009 307 V CA 0.432 62.555 62.300 -0.294 0.000 1.091 307 V CB 0.039 31.805 31.823 -0.095 0.000 0.960 307 V HN 0.534 nan 8.190 nan 0.000 0.476 308 L N 5.119 126.248 121.223 -0.156 0.000 2.400 308 L HA 0.490 4.834 4.340 0.006 0.000 0.264 308 L C -0.047 176.754 176.870 -0.115 0.000 1.061 308 L CA -0.944 53.824 54.840 -0.120 0.000 0.799 308 L CB 0.994 42.995 42.059 -0.098 0.000 1.240 308 L HN 0.428 nan 8.230 nan 0.000 0.461 309 L N 2.628 123.786 121.223 -0.108 0.000 2.356 309 L HA 0.288 4.632 4.340 0.006 0.000 0.282 309 L C -0.565 176.235 176.870 -0.115 0.000 1.132 309 L CA 0.162 54.919 54.840 -0.139 0.000 0.923 309 L CB -0.710 41.259 42.059 -0.151 0.000 1.278 309 L HN 0.656 nan 8.230 nan 0.000 0.436 310 D N 0.631 120.962 120.400 -0.115 0.000 2.758 310 D HA 0.290 4.934 4.640 0.006 0.000 0.279 310 D C 0.318 176.559 176.300 -0.099 0.000 1.111 310 D CA -0.540 53.404 54.000 -0.094 0.000 1.109 310 D CB 0.445 41.197 40.800 -0.080 0.000 1.428 310 D HN 0.171 nan 8.370 nan 0.000 0.586 311 D N -0.237 120.115 120.400 -0.080 0.000 2.108 311 D HA -0.205 4.439 4.640 0.006 0.000 0.190 311 D C 1.516 177.766 176.300 -0.083 0.000 0.995 311 D CA 1.851 55.804 54.000 -0.078 0.000 0.834 311 D CB -0.216 40.549 40.800 -0.059 0.000 0.967 311 D HN 0.588 nan 8.370 nan 0.000 0.446 312 E N 0.219 120.376 120.200 -0.073 0.000 2.110 312 E HA -0.115 4.239 4.350 0.006 0.000 0.193 312 E C 1.967 178.518 176.600 -0.081 0.000 0.988 312 E CA 1.460 57.819 56.400 -0.069 0.000 0.804 312 E CB -0.403 29.266 29.700 -0.052 0.000 0.745 312 E HN 0.146 nan 8.360 nan 0.000 0.458 313 T N 0.277 114.777 114.554 -0.090 0.000 2.708 313 T HA -0.178 4.175 4.350 0.006 0.000 0.266 313 T C 1.670 176.295 174.700 -0.125 0.000 1.037 313 T CA 1.492 63.532 62.100 -0.101 0.000 1.146 313 T CB -0.333 68.470 68.868 -0.109 0.000 0.865 313 T HN 0.126 nan 8.240 nan 0.000 0.435 314 Q N 1.266 120.981 119.800 -0.142 0.000 2.084 314 Q HA 0.071 4.415 4.340 0.006 0.000 0.202 314 Q C 2.348 178.263 176.000 -0.141 0.000 0.978 314 Q CA 1.871 57.574 55.803 -0.167 0.000 0.844 314 Q CB -0.891 27.738 28.738 -0.182 0.000 0.898 314 Q HN 0.503 nan 8.270 nan 0.000 0.426 315 A N 0.313 123.065 122.820 -0.114 0.000 1.883 315 A HA -0.183 4.141 4.320 0.006 0.000 0.217 315 A C 2.172 179.696 177.584 -0.101 0.000 1.186 315 A CA 1.636 53.612 52.037 -0.101 0.000 0.624 315 A CB -0.860 18.091 19.000 -0.082 0.000 0.822 315 A HN 0.472 nan 8.150 nan 0.000 0.444 316 I N -0.247 120.265 120.570 -0.097 0.000 2.163 316 I HA -0.333 3.841 4.170 0.006 0.000 0.243 316 I C 3.004 179.052 176.117 -0.115 0.000 1.085 316 I CA 1.254 62.499 61.300 -0.092 0.000 1.347 316 I CB -0.519 37.434 38.000 -0.079 0.000 1.044 316 I HN 0.377 nan 8.210 nan 0.000 0.408 317 A N 0.322 123.062 122.820 -0.134 0.000 1.908 317 A HA -0.212 4.111 4.320 0.006 0.000 0.218 317 A C 2.497 179.974 177.584 -0.178 0.000 1.181 317 A CA 2.314 54.254 52.037 -0.161 0.000 0.627 317 A CB -0.753 18.142 19.000 -0.175 0.000 0.818 317 A HN 0.428 nan 8.150 nan 0.000 0.445 318 S N -0.119 115.480 115.700 -0.168 0.000 2.356 318 S HA -0.152 4.322 4.470 0.006 0.000 0.223 318 S C 1.888 176.361 174.600 -0.212 0.000 1.032 318 S CA 1.362 59.454 58.200 -0.180 0.000 1.005 318 S CB -0.344 62.763 63.200 -0.155 0.000 0.867 318 S HN 0.593 nan 8.310 nan 0.000 0.449 319 E N 1.045 121.148 120.200 -0.162 0.000 2.118 319 E HA -0.089 4.264 4.350 0.006 0.000 0.195 319 E C 2.015 178.541 176.600 -0.123 0.000 0.992 319 E CA 0.795 57.123 56.400 -0.121 0.000 0.804 319 E CB -0.422 29.268 29.700 -0.017 0.000 0.741 319 E HN 0.538 nan 8.360 nan 0.000 0.458 320 I N 0.148 120.627 120.570 -0.153 0.000 2.163 320 I HA -0.224 3.949 4.170 0.006 0.000 0.240 320 I C 2.443 178.398 176.117 -0.270 0.000 1.081 320 I CA 0.681 61.869 61.300 -0.187 0.000 1.353 320 I CB -0.324 37.535 38.000 -0.234 0.000 1.054 320 I HN -0.079 nan 8.210 nan 0.000 0.407 321 V N 0.777 120.510 119.914 -0.302 0.000 2.261 321 V HA -0.287 3.837 4.120 0.006 0.000 0.246 321 V C 2.574 178.521 176.094 -0.245 0.000 1.047 321 V CA 1.883 63.997 62.300 -0.311 0.000 1.015 321 V CB -0.787 30.889 31.823 -0.245 0.000 0.642 321 V HN 0.338 nan 8.190 nan 0.000 0.446 322 R N -0.590 119.713 120.500 -0.329 0.000 2.119 322 R HA -0.176 4.168 4.340 0.006 0.000 0.246 322 R C 2.018 178.046 176.300 -0.453 0.000 1.146 322 R CA 1.680 57.509 56.100 -0.452 0.000 0.962 322 R CB -0.361 29.528 30.300 -0.684 0.000 0.863 322 R HN 0.641 nan 8.270 nan 0.000 0.442 323 H N -0.327 118.703 119.070 -0.066 0.000 2.526 323 H HA 0.092 4.652 4.556 0.006 0.000 0.274 323 H C -0.218 175.101 175.328 -0.016 0.000 0.999 323 H CA 0.217 56.239 56.048 -0.043 0.000 1.157 323 H CB 0.052 29.781 29.762 -0.055 0.000 1.407 323 H HN 0.182 nan 8.280 nan 0.000 0.568 324 D N 0.373 120.800 120.400 0.046 0.000 2.772 324 D HA -0.156 4.487 4.640 0.006 0.000 0.233 324 D C -0.532 175.873 176.300 0.175 0.000 1.143 324 D CA 0.088 54.207 54.000 0.199 0.000 0.700 324 D CB -0.877 40.088 40.800 0.275 0.000 1.076 324 D HN 0.104 nan 8.370 nan 0.000 0.430 325 L N 0.441 121.641 121.223 -0.039 0.000 2.533 325 L HA 0.223 4.567 4.340 0.006 0.000 0.239 325 L C 0.796 177.588 176.870 -0.130 0.000 1.376 325 L CA 0.652 55.459 54.840 -0.056 0.000 1.240 325 L CB -0.952 41.050 42.059 -0.094 0.000 1.487 325 L HN 0.200 nan 8.230 nan 0.000 0.419 326 F N -0.815 119.098 119.950 -0.063 0.000 2.664 326 F HA 0.002 4.532 4.527 0.006 0.000 0.296 326 F C 1.615 177.354 175.800 -0.102 0.000 1.125 326 F CA 0.624 58.581 58.000 -0.072 0.000 1.444 326 F CB 0.394 39.367 39.000 -0.045 0.000 1.114 326 F HN 0.375 nan 8.300 nan 0.000 0.576 327 D N -1.229 119.206 120.400 0.058 0.000 2.531 327 D HA 0.098 4.742 4.640 0.006 0.000 0.263 327 D C 1.951 178.157 176.300 -0.157 0.000 1.057 327 D CA 0.210 54.196 54.000 -0.024 0.000 0.909 327 D CB -0.100 40.723 40.800 0.038 0.000 1.236 327 D HN 0.176 nan 8.370 nan 0.000 0.494 328 R N 0.722 121.151 120.500 -0.119 0.000 2.275 328 R HA 0.160 4.504 4.340 0.006 0.000 0.199 328 R C 0.199 176.360 176.300 -0.231 0.000 0.989 328 R CA 0.180 56.215 56.100 -0.108 0.000 1.016 328 R CB 0.964 31.244 30.300 -0.034 0.000 0.918 328 R HN -0.019 nan 8.270 nan 0.000 0.473 329 V N 2.201 121.913 119.914 -0.337 0.000 2.459 329 V HA 0.201 4.325 4.120 0.006 0.000 0.295 329 V C -0.342 175.449 176.094 -0.505 0.000 1.029 329 V CA -0.730 61.396 62.300 -0.291 0.000 0.874 329 V CB 1.827 33.539 31.823 -0.184 0.000 0.985 329 V HN 0.211 nan 8.190 nan 0.000 0.438 330 H N 5.421 124.484 119.070 -0.011 0.000 2.551 330 H HA 0.487 5.047 4.556 0.007 0.000 0.321 330 H C -0.609 174.720 175.328 0.001 0.000 1.028 330 H CA -0.380 55.668 56.048 0.001 0.000 1.215 330 H CB 1.754 31.522 29.762 0.011 0.000 1.414 330 H HN 0.455 nan 8.280 nan 0.000 0.480 331 I N 2.712 123.318 120.570 0.060 0.000 2.325 331 I HA 0.381 4.555 4.170 0.006 0.000 0.291 331 I C 0.864 177.015 176.117 0.056 0.000 1.019 331 I CA -0.074 61.246 61.300 0.034 0.000 1.302 331 I CB 1.433 39.424 38.000 -0.015 0.000 1.401 331 I HN 0.571 nan 8.210 nan 0.000 0.485 332 G N 6.148 114.989 108.800 0.069 0.000 2.672 332 G HA2 0.741 4.705 3.960 0.006 0.000 0.292 332 G HA3 0.741 4.705 3.960 0.006 0.000 0.292 332 G C -1.106 173.772 174.900 -0.036 0.000 1.375 332 G CA -0.700 44.422 45.100 0.036 0.000 0.890 332 G HN 0.361 nan 8.290 nan 0.000 0.476 333 L N -0.200 120.906 121.223 -0.195 0.000 2.365 333 L HA 0.673 5.016 4.340 0.006 0.000 0.267 333 L C -0.849 175.536 176.870 -0.810 0.000 1.033 333 L CA -0.841 53.757 54.840 -0.403 0.000 0.802 333 L CB 2.068 43.856 42.059 -0.452 0.000 1.267 333 L HN 0.426 nan 8.230 nan 0.000 0.457 334 D N 1.155 121.057 120.400 -0.829 0.000 2.351 334 D HA 0.372 5.016 4.640 0.006 0.000 0.235 334 D C -1.618 174.435 176.300 -0.411 0.000 1.331 334 D CA -0.094 53.489 54.000 -0.695 0.000 0.959 334 D CB 0.692 41.243 40.800 -0.416 0.000 1.432 334 D HN 0.274 nan 8.370 nan 0.000 0.544 335 F N 0.713 120.403 119.950 -0.433 0.000 2.703 335 F HA 0.756 5.287 4.527 0.007 0.000 0.308 335 F C -1.918 173.971 175.800 0.149 0.000 1.126 335 F CA -1.572 56.296 58.000 -0.221 0.000 0.959 335 F CB 0.986 39.851 39.000 -0.224 0.000 1.297 335 F HN -0.047 nan 8.300 nan 0.000 0.441 336 F N 0.330 120.432 119.950 0.254 0.000 3.228 336 F HA 0.399 4.930 4.527 0.007 0.000 0.385 336 F C -1.260 174.575 175.800 0.058 0.000 1.247 336 F CA -0.949 57.138 58.000 0.145 0.000 1.211 336 F CB 0.714 39.818 39.000 0.173 0.000 1.719 336 F HN 0.528 nan 8.300 nan 0.000 0.630 337 D N 2.720 123.172 120.400 0.086 0.000 2.313 337 D HA 0.516 5.159 4.640 0.006 0.000 0.239 337 D C 0.550 176.850 176.300 -0.001 0.000 1.142 337 D CA -0.104 53.859 54.000 -0.060 0.000 0.847 337 D CB 2.131 42.837 40.800 -0.155 0.000 1.082 337 D HN 0.658 nan 8.370 nan 0.000 0.480 338 A N 2.710 125.553 122.820 0.038 0.000 2.308 338 A HA 0.049 4.373 4.320 0.006 0.000 0.217 338 A C 1.577 179.215 177.584 0.091 0.000 1.216 338 A CA 0.346 52.432 52.037 0.083 0.000 0.864 338 A CB -0.113 18.962 19.000 0.125 0.000 0.902 338 A HN 0.488 nan 8.150 nan 0.000 0.499 339 S N -0.248 115.465 115.700 0.020 0.000 2.548 339 S HA 0.376 4.849 4.470 0.006 0.000 0.215 339 S C 0.459 175.034 174.600 -0.041 0.000 0.976 339 S CA 0.267 58.497 58.200 0.049 0.000 0.908 339 S CB -0.852 62.358 63.200 0.016 0.000 0.781 339 S HN 0.688 nan 8.310 nan 0.000 0.519 340 I N -2.362 118.050 120.570 -0.263 0.000 3.191 340 I HA 0.503 4.677 4.170 0.006 0.000 0.313 340 I C -0.555 175.023 176.117 -0.898 0.000 1.193 340 I CA -1.297 59.575 61.300 -0.714 0.000 0.968 340 I CB 0.978 38.763 38.000 -0.359 0.000 1.262 340 I HN -0.169 nan 8.210 nan 0.000 0.456 341 N N 2.193 120.219 118.700 -1.125 0.000 2.294 341 N HA -0.006 4.738 4.740 0.006 0.000 0.263 341 N C 0.629 176.050 175.510 -0.148 0.000 1.281 341 N CA 0.536 53.346 53.050 -0.400 0.000 0.846 341 N CB 0.866 39.301 38.487 -0.087 0.000 1.061 341 N HN 0.710 nan 8.380 nan 0.000 0.478 342 R N 3.657 124.127 120.500 -0.050 0.000 2.115 342 R HA 0.010 4.354 4.340 0.006 0.000 0.230 342 R C 1.725 177.924 176.300 -0.167 0.000 1.111 342 R CA 0.781 56.791 56.100 -0.150 0.000 0.976 342 R CB 0.092 30.276 30.300 -0.194 0.000 0.870 342 R HN 0.588 nan 8.270 nan 0.000 0.445 343 I N 0.952 121.551 120.570 0.049 0.000 2.286 343 I HA -0.139 4.035 4.170 0.006 0.000 0.245 343 I C 2.560 178.789 176.117 0.187 0.000 1.104 343 I CA 1.149 62.569 61.300 0.201 0.000 1.397 343 I CB -1.268 36.840 38.000 0.179 0.000 1.072 343 I HN 0.129 nan 8.210 nan 0.000 0.417 344 A N 1.388 124.315 122.820 0.179 0.000 1.892 344 A HA -0.217 4.107 4.320 0.006 0.000 0.218 344 A C 2.628 180.298 177.584 0.144 0.000 1.188 344 A CA 2.445 54.640 52.037 0.263 0.000 0.631 344 A CB -0.935 18.225 19.000 0.267 0.000 0.822 344 A HN 0.424 nan 8.150 nan 0.000 0.447 345 A N -1.369 121.482 122.820 0.051 0.000 1.873 345 A HA -0.230 4.094 4.320 0.006 0.000 0.218 345 A C 2.080 179.793 177.584 0.214 0.000 1.193 345 A CA 1.702 53.754 52.037 0.026 0.000 0.629 345 A CB -0.936 18.044 19.000 -0.035 0.000 0.826 345 A HN 0.761 nan 8.150 nan 0.000 0.447 346 W N 0.030 121.427 121.300 0.161 0.000 2.358 346 W HA -0.108 4.556 4.660 0.006 0.000 0.303 346 W C 2.423 178.960 176.519 0.031 0.000 1.208 346 W CA 1.302 58.737 57.345 0.149 0.000 1.274 346 W CB -1.199 28.239 29.460 -0.037 0.000 1.138 346 W HN 0.209 nan 8.180 nan 0.000 0.515 347 V N 0.980 120.968 119.914 0.123 0.000 2.219 347 V HA -0.355 3.769 4.120 0.006 0.000 0.248 347 V C 2.216 178.166 176.094 -0.240 0.000 1.053 347 V CA 2.158 64.312 62.300 -0.244 0.000 1.009 347 V CB -1.235 30.162 31.823 -0.711 0.000 0.636 347 V HN 0.034 nan 8.190 nan 0.000 0.445 348 I N 0.556 121.047 120.570 -0.132 0.000 2.091 348 I HA -0.248 3.926 4.170 0.006 0.000 0.239 348 I C 2.692 178.791 176.117 -0.030 0.000 1.061 348 I CA 1.996 63.286 61.300 -0.016 0.000 1.317 348 I CB -1.230 36.803 38.000 0.055 0.000 1.031 348 I HN 0.452 nan 8.210 nan 0.000 0.401 349 G N 0.373 109.167 108.800 -0.009 0.000 2.529 349 G HA2 -0.285 3.679 3.960 0.006 0.000 0.219 349 G HA3 -0.285 3.679 3.960 0.006 0.000 0.219 349 G C 1.614 176.605 174.900 0.153 0.000 1.177 349 G CA 1.775 46.908 45.100 0.055 0.000 0.773 349 G HN 0.368 nan 8.290 nan 0.000 0.573 350 T N -0.058 114.606 114.554 0.183 0.000 2.942 350 T HA 0.035 4.388 4.350 0.006 0.000 0.265 350 T C 2.407 177.145 174.700 0.064 0.000 1.062 350 T CA 0.826 62.995 62.100 0.114 0.000 1.139 350 T CB -0.012 68.905 68.868 0.082 0.000 0.883 350 T HN 0.208 nan 8.240 nan 0.000 0.468 351 R N 1.029 121.553 120.500 0.041 0.000 2.075 351 R HA 0.012 4.356 4.340 0.006 0.000 0.232 351 R C 2.350 178.574 176.300 -0.127 0.000 1.126 351 R CA 1.015 57.163 56.100 0.081 0.000 0.963 351 R CB -0.133 30.222 30.300 0.091 0.000 0.858 351 R HN 0.241 nan 8.270 nan 0.000 0.435 352 N N 0.631 119.261 118.700 -0.117 0.000 2.084 352 N HA -0.191 4.553 4.740 0.006 0.000 0.190 352 N C 1.615 177.019 175.510 -0.177 0.000 1.030 352 N CA 1.342 54.288 53.050 -0.174 0.000 0.849 352 N CB -0.169 38.248 38.487 -0.117 0.000 1.012 352 N HN 0.096 nan 8.380 nan 0.000 0.423 353 M N 1.120 120.666 119.600 -0.090 0.000 2.159 353 M HA -0.065 4.419 4.480 0.006 0.000 0.263 353 M C 1.489 177.726 176.300 -0.105 0.000 1.063 353 M CA 1.568 56.820 55.300 -0.081 0.000 1.110 353 M CB 0.060 32.649 32.600 -0.018 0.000 1.374 353 M HN -0.060 nan 8.290 nan 0.000 0.411 354 K N -0.445 119.911 120.400 -0.074 0.000 2.103 354 K HA -0.090 4.234 4.320 0.006 0.000 0.204 354 K C 1.978 178.487 176.600 -0.151 0.000 1.052 354 K CA 1.312 57.591 56.287 -0.013 0.000 0.945 354 K CB -0.077 32.566 32.500 0.238 0.000 0.722 354 K HN 0.344 nan 8.250 nan 0.000 0.443 355 K N 0.617 120.757 120.400 -0.434 0.000 2.026 355 K HA -0.091 4.233 4.320 0.006 0.000 0.208 355 K C 2.234 178.572 176.600 -0.437 0.000 1.048 355 K CA 1.259 57.188 56.287 -0.596 0.000 0.929 355 K CB -0.178 31.835 32.500 -0.811 0.000 0.713 355 K HN 0.109 nan 8.250 nan 0.000 0.439 356 A N 1.430 124.030 122.820 -0.365 0.000 1.917 356 A HA -0.180 4.143 4.320 0.006 0.000 0.219 356 A C 2.123 179.549 177.584 -0.263 0.000 1.182 356 A CA 1.473 53.318 52.037 -0.320 0.000 0.633 356 A CB -0.729 18.129 19.000 -0.237 0.000 0.819 356 A HN 0.177 nan 8.150 nan 0.000 0.448 357 L N -1.337 119.761 121.223 -0.209 0.000 2.093 357 L HA -0.132 4.211 4.340 0.006 0.000 0.208 357 L C 2.499 179.270 176.870 -0.165 0.000 1.085 357 L CA 1.046 55.779 54.840 -0.178 0.000 0.755 357 L CB -0.467 41.505 42.059 -0.145 0.000 0.904 357 L HN 0.462 nan 8.230 nan 0.000 0.435 358 L N -0.293 120.839 121.223 -0.152 0.000 2.109 358 L HA -0.109 4.235 4.340 0.006 0.000 0.207 358 L C 2.651 179.446 176.870 -0.125 0.000 1.086 358 L CA 1.521 56.299 54.840 -0.102 0.000 0.760 358 L CB -0.412 41.657 42.059 0.016 0.000 0.910 358 L HN 0.048 nan 8.230 nan 0.000 0.437 359 R N -0.612 119.756 120.500 -0.221 0.000 2.096 359 R HA -0.065 4.279 4.340 0.006 0.000 0.235 359 R C 2.254 178.437 176.300 -0.195 0.000 1.127 359 R CA 1.190 57.124 56.100 -0.277 0.000 0.968 359 R CB -0.520 29.447 30.300 -0.554 0.000 0.861 359 R HN 0.519 nan 8.270 nan 0.000 0.440 360 A N 0.857 123.560 122.820 -0.195 0.000 1.930 360 A HA -0.087 4.237 4.320 0.006 0.000 0.217 360 A C 2.039 179.547 177.584 -0.126 0.000 1.175 360 A CA 1.037 52.977 52.037 -0.162 0.000 0.627 360 A CB -0.354 18.539 19.000 -0.179 0.000 0.815 360 A HN 0.183 nan 8.150 nan 0.000 0.443 361 L N -0.700 120.454 121.223 -0.115 0.000 2.376 361 L HA 0.002 4.346 4.340 0.006 0.000 0.219 361 L C 1.804 178.621 176.870 -0.088 0.000 1.133 361 L CA 0.400 55.195 54.840 -0.076 0.000 0.816 361 L CB -0.246 41.787 42.059 -0.043 0.000 0.933 361 L HN 0.320 nan 8.230 nan 0.000 0.449 362 L N -0.509 120.641 121.223 -0.122 0.000 2.591 362 L HA 0.057 4.401 4.340 0.006 0.000 0.228 362 L C 1.122 177.965 176.870 -0.046 0.000 1.133 362 L CA -0.063 54.673 54.840 -0.172 0.000 0.880 362 L CB -0.124 41.782 42.059 -0.255 0.000 1.033 362 L HN 0.248 nan 8.230 nan 0.000 0.450 363 E N 2.996 123.173 120.200 -0.037 0.000 2.354 363 E HA 0.081 4.435 4.350 0.006 0.000 0.269 363 E C -1.995 174.608 176.600 0.004 0.000 1.036 363 E CA -1.823 54.573 56.400 -0.006 0.000 0.876 363 E CB 1.043 30.716 29.700 -0.046 0.000 1.009 363 E HN -0.094 nan 8.360 nan 0.000 0.416 364 P HA 0.075 nan 4.420 nan 0.000 0.212 364 P C 0.235 177.541 177.300 0.010 0.000 1.816 364 P CA -0.158 62.958 63.100 0.028 0.000 0.944 364 P CB 0.280 32.007 31.700 0.044 0.000 1.896 365 T N 0.851 115.401 114.554 -0.007 0.000 2.653 365 T HA -0.240 4.114 4.350 0.006 0.000 0.268 365 T C 1.895 176.592 174.700 -0.005 0.000 1.035 365 T CA 2.295 64.384 62.100 -0.020 0.000 1.154 365 T CB -0.385 68.457 68.868 -0.044 0.000 0.862 365 T HN 0.279 nan 8.240 nan 0.000 0.441 366 A N 1.059 123.881 122.820 0.003 0.000 1.902 366 A HA -0.159 4.164 4.320 0.006 0.000 0.217 366 A C 2.227 179.820 177.584 0.014 0.000 1.181 366 A CA 2.026 54.070 52.037 0.011 0.000 0.623 366 A CB -0.646 18.361 19.000 0.013 0.000 0.818 366 A HN 0.654 nan 8.150 nan 0.000 0.443 367 E N 0.025 120.234 120.200 0.015 0.000 2.031 367 E HA -0.195 4.159 4.350 0.006 0.000 0.193 367 E C 1.977 178.590 176.600 0.021 0.000 0.994 367 E CA 1.397 57.808 56.400 0.019 0.000 0.800 367 E CB -0.283 29.430 29.700 0.021 0.000 0.752 367 E HN 0.611 nan 8.360 nan 0.000 0.447 368 L N 0.401 121.635 121.223 0.018 0.000 2.081 368 L HA -0.206 4.138 4.340 0.006 0.000 0.212 368 L C 3.001 179.888 176.870 0.028 0.000 1.080 368 L CA 1.320 56.172 54.840 0.021 0.000 0.754 368 L CB -0.507 41.557 42.059 0.009 0.000 0.893 368 L HN 0.158 nan 8.230 nan 0.000 0.433 369 R N 0.261 120.774 120.500 0.022 0.000 2.081 369 R HA -0.182 4.161 4.340 0.006 0.000 0.235 369 R C 2.452 178.775 176.300 0.039 0.000 1.131 369 R CA 1.436 57.555 56.100 0.030 0.000 0.960 369 R CB -0.073 30.243 30.300 0.026 0.000 0.856 369 R HN 0.246 nan 8.270 nan 0.000 0.436 370 K N 0.806 121.225 120.400 0.031 0.000 2.031 370 K HA -0.105 4.219 4.320 0.006 0.000 0.205 370 K C 2.152 178.774 176.600 0.036 0.000 1.049 370 K CA 1.081 57.385 56.287 0.030 0.000 0.939 370 K CB -0.121 32.392 32.500 0.021 0.000 0.717 370 K HN 0.171 nan 8.250 nan 0.000 0.438 371 L N 0.952 122.199 121.223 0.040 0.000 2.043 371 L HA -0.212 4.132 4.340 0.006 0.000 0.212 371 L C 2.670 179.591 176.870 0.085 0.000 1.075 371 L CA 1.806 56.676 54.840 0.050 0.000 0.752 371 L CB -0.589 41.503 42.059 0.055 0.000 0.891 371 L HN 0.411 nan 8.230 nan 0.000 0.432 372 E N 0.555 120.822 120.200 0.113 0.000 2.152 372 E HA -0.181 4.173 4.350 0.006 0.000 0.192 372 E C 2.205 178.912 176.600 0.177 0.000 0.983 372 E CA 0.902 57.423 56.400 0.200 0.000 0.818 372 E CB 0.068 29.848 29.700 0.132 0.000 0.758 372 E HN 0.449 nan 8.360 nan 0.000 0.467 373 A N 1.321 124.198 122.820 0.095 0.000 2.015 373 A HA -0.037 4.287 4.320 0.006 0.000 0.219 373 A C -0.505 177.103 177.584 0.040 0.000 1.163 373 A CA 0.625 52.702 52.037 0.067 0.000 0.646 373 A CB -0.898 18.128 19.000 0.044 0.000 0.806 373 A HN 0.261 nan 8.150 nan 0.000 0.448 374 P HA 0.228 nan 4.420 nan 0.000 0.258 374 P C 0.834 178.074 177.300 -0.100 0.000 1.416 374 P CA 0.959 64.043 63.100 -0.027 0.000 0.927 374 P CB 0.224 31.913 31.700 -0.018 0.000 1.444 375 G N 0.661 109.374 108.800 -0.145 0.000 2.196 375 G HA2 -0.294 3.670 3.960 0.006 0.000 0.268 375 G HA3 -0.294 3.670 3.960 0.006 0.000 0.268 375 G C 0.458 175.018 174.900 -0.567 0.000 0.975 375 G CA 0.153 44.938 45.100 -0.525 0.000 0.648 375 G HN 0.354 nan 8.290 nan 0.000 0.538 376 D N 0.171 120.455 120.400 -0.193 0.000 2.662 376 D HA 0.223 4.867 4.640 0.006 0.000 0.228 376 D C 1.413 177.765 176.300 0.087 0.000 1.093 376 D CA -0.403 53.550 54.000 -0.079 0.000 1.075 376 D CB -0.832 39.956 40.800 -0.021 0.000 1.122 376 D HN 0.602 nan 8.370 nan 0.000 0.475 377 Y N -0.108 120.191 120.300 -0.001 0.000 2.352 377 Y HA -0.159 4.394 4.550 0.006 0.000 0.292 377 Y C 2.384 178.282 175.900 -0.002 0.000 1.136 377 Y CA 0.440 58.539 58.100 -0.002 0.000 1.227 377 Y CB 0.193 38.652 38.460 -0.002 0.000 0.991 377 Y HN 0.193 nan 8.280 nan 0.000 0.545 378 T N 0.106 114.744 114.554 0.140 0.000 2.732 378 T HA -0.166 4.188 4.350 0.006 0.000 0.261 378 T C 2.237 176.976 174.700 0.064 0.000 1.040 378 T CA 1.171 63.319 62.100 0.079 0.000 1.145 378 T CB -0.462 68.429 68.868 0.039 0.000 0.866 378 T HN 0.448 nan 8.240 nan 0.000 0.427 379 A N 1.654 124.508 122.820 0.056 0.000 1.933 379 A HA -0.102 4.221 4.320 0.006 0.000 0.218 379 A C 2.280 179.895 177.584 0.052 0.000 1.175 379 A CA 1.646 53.710 52.037 0.044 0.000 0.628 379 A CB -0.607 18.413 19.000 0.034 0.000 0.814 379 A HN 0.387 nan 8.150 nan 0.000 0.444 380 R N -0.899 119.650 120.500 0.081 0.000 2.103 380 R HA -0.199 4.144 4.340 0.006 0.000 0.234 380 R C 2.126 178.447 176.300 0.035 0.000 1.132 380 R CA 2.036 58.176 56.100 0.067 0.000 0.925 380 R CB -0.596 29.765 30.300 0.101 0.000 0.842 380 R HN 0.448 nan 8.270 nan 0.000 0.430 381 L N 0.604 121.849 121.223 0.038 0.000 2.012 381 L HA -0.164 4.180 4.340 0.006 0.000 0.210 381 L C 2.316 179.195 176.870 0.015 0.000 1.073 381 L CA 2.359 57.209 54.840 0.016 0.000 0.748 381 L CB -0.727 41.343 42.059 0.019 0.000 0.891 381 L HN 0.338 nan 8.230 nan 0.000 0.431 382 A N -0.705 122.128 122.820 0.023 0.000 1.877 382 A HA -0.150 4.174 4.320 0.006 0.000 0.216 382 A C 2.259 179.852 177.584 0.016 0.000 1.186 382 A CA 1.855 53.903 52.037 0.017 0.000 0.620 382 A CB -0.886 18.125 19.000 0.018 0.000 0.822 382 A HN 0.488 nan 8.150 nan 0.000 0.443 383 L N -0.712 120.522 121.223 0.019 0.000 2.042 383 L HA -0.201 4.143 4.340 0.006 0.000 0.210 383 L C 2.642 179.522 176.870 0.016 0.000 1.076 383 L CA 1.161 56.012 54.840 0.019 0.000 0.749 383 L CB -0.714 41.358 42.059 0.023 0.000 0.893 383 L HN 0.408 nan 8.230 nan 0.000 0.432 384 L N -0.426 120.802 121.223 0.008 0.000 1.970 384 L HA -0.230 4.114 4.340 0.006 0.000 0.212 384 L C 2.730 179.600 176.870 0.000 0.000 1.071 384 L CA 1.368 56.206 54.840 -0.003 0.000 0.751 384 L CB -0.533 41.516 42.059 -0.017 0.000 0.889 384 L HN 0.273 nan 8.230 nan 0.000 0.432 385 E N -0.223 119.978 120.200 0.002 0.000 2.267 385 E HA -0.206 4.148 4.350 0.006 0.000 0.197 385 E C 2.025 178.636 176.600 0.018 0.000 0.998 385 E CA 0.794 57.197 56.400 0.006 0.000 0.830 385 E CB -0.097 29.606 29.700 0.005 0.000 0.751 385 E HN 0.448 nan 8.360 nan 0.000 0.491 386 E N 0.571 120.783 120.200 0.020 0.000 2.152 386 E HA -0.109 4.245 4.350 0.006 0.000 0.192 386 E C 1.978 178.605 176.600 0.045 0.000 0.983 386 E CA 0.426 56.841 56.400 0.025 0.000 0.818 386 E CB -0.021 29.689 29.700 0.016 0.000 0.758 386 E HN 0.211 nan 8.360 nan 0.000 0.467 387 Q N 0.845 120.676 119.800 0.052 0.000 2.152 387 Q HA -0.143 4.201 4.340 0.006 0.000 0.206 387 Q C 1.851 177.925 176.000 0.124 0.000 0.985 387 Q CA 1.116 56.975 55.803 0.094 0.000 0.863 387 Q CB -0.336 28.443 28.738 0.069 0.000 0.904 387 Q HN 0.330 nan 8.270 nan 0.000 0.422 388 K N 0.488 120.937 120.400 0.081 0.000 2.360 388 K HA -0.074 4.250 4.320 0.006 0.000 0.201 388 K C 1.630 178.348 176.600 0.196 0.000 1.046 388 K CA 1.310 57.665 56.287 0.114 0.000 0.940 388 K CB -0.024 32.512 32.500 0.060 0.000 0.748 388 K HN 0.191 nan 8.250 nan 0.000 0.465 389 S N -0.296 115.485 115.700 0.136 0.000 2.593 389 S HA 0.230 4.703 4.470 0.006 0.000 0.236 389 S C 0.430 175.069 174.600 0.064 0.000 0.991 389 S CA -0.679 57.584 58.200 0.105 0.000 0.963 389 S CB -0.016 63.216 63.200 0.053 0.000 0.865 389 S HN 0.013 nan 8.310 nan 0.000 0.488 390 L N 2.117 123.400 121.223 0.100 0.000 2.468 390 L HA 0.418 4.761 4.340 0.006 0.000 0.254 390 L C -2.001 174.884 176.870 0.025 0.000 1.171 390 L CA -2.362 52.437 54.840 -0.069 0.000 0.809 390 L CB 0.351 42.290 42.059 -0.200 0.000 1.155 390 L HN 0.000 nan 8.230 nan 0.000 0.473 391 P HA -0.007 nan 4.420 nan 0.000 0.220 391 P C 0.546 178.051 177.300 0.341 0.000 1.806 391 P CA -0.266 62.834 63.100 -0.001 0.000 0.976 391 P CB -0.361 31.300 31.700 -0.065 0.000 1.952 392 W N 1.662 123.217 121.300 0.426 0.000 2.374 392 W HA -0.140 4.523 4.660 0.006 0.000 0.288 392 W C 0.804 177.514 176.519 0.317 0.000 1.218 392 W CA 0.448 58.030 57.345 0.396 0.000 1.245 392 W CB -1.538 28.059 29.460 0.228 0.000 1.126 392 W HN 0.131 nan 8.180 nan 0.000 0.545 393 Q N 1.633 121.106 119.800 -0.545 0.000 2.096 393 Q HA -0.130 4.214 4.340 0.006 0.000 0.204 393 Q C 2.766 178.805 176.000 0.066 0.000 0.982 393 Q CA 2.913 58.435 55.803 -0.468 0.000 0.850 393 Q CB -0.822 27.483 28.738 -0.723 0.000 0.901 393 Q HN 0.342 nan 8.270 nan 0.000 0.422 394 A N 0.128 123.016 122.820 0.114 0.000 1.972 394 A HA -0.127 4.197 4.320 0.006 0.000 0.219 394 A C 2.283 180.110 177.584 0.404 0.000 1.169 394 A CA 1.273 53.449 52.037 0.233 0.000 0.635 394 A CB -0.526 18.609 19.000 0.226 0.000 0.810 394 A HN 0.230 nan 8.150 nan 0.000 0.446 395 V N -1.196 118.982 119.914 0.440 0.000 2.379 395 V HA -0.234 3.890 4.120 0.006 0.000 0.245 395 V C 2.213 178.604 176.094 0.496 0.000 1.044 395 V CA 1.597 64.216 62.300 0.531 0.000 1.036 395 V CB -0.945 31.102 31.823 0.373 0.000 0.664 395 V HN 0.886 nan 8.190 nan 0.000 0.453 396 W N 1.377 122.848 121.300 0.285 0.000 2.354 396 W HA -0.171 4.493 4.660 0.006 0.000 0.315 396 W C 2.220 178.887 176.519 0.247 0.000 1.206 396 W CA 1.835 59.347 57.345 0.279 0.000 1.290 396 W CB -0.123 29.527 29.460 0.316 0.000 1.152 396 W HN 0.321 nan 8.180 nan 0.000 0.489 397 E N 0.352 120.582 120.200 0.049 0.000 2.118 397 E HA -0.322 4.031 4.350 0.006 0.000 0.195 397 E C 2.014 178.534 176.600 -0.133 0.000 0.992 397 E CA 2.001 58.334 56.400 -0.112 0.000 0.804 397 E CB -0.458 29.286 29.700 0.073 0.000 0.741 397 E HN 0.231 nan 8.360 nan 0.000 0.458 398 M N -0.117 119.463 119.600 -0.033 0.000 2.175 398 M HA -0.165 4.318 4.480 0.006 0.000 0.264 398 M C 1.962 178.142 176.300 -0.200 0.000 1.063 398 M CA 1.379 56.567 55.300 -0.187 0.000 1.119 398 M CB -0.401 31.935 32.600 -0.440 0.000 1.377 398 M HN 0.091 nan 8.290 nan 0.000 0.415 399 Y N 0.280 120.446 120.300 -0.223 0.000 2.114 399 Y HA -0.295 4.258 4.550 0.006 0.000 0.282 399 Y C 2.328 178.110 175.900 -0.197 0.000 1.165 399 Y CA 1.907 59.909 58.100 -0.163 0.000 1.148 399 Y CB -0.955 37.400 38.460 -0.175 0.000 0.972 399 Y HN 0.406 nan 8.280 nan 0.000 0.504 400 C N 0.193 119.237 119.300 -0.426 0.000 2.432 400 C HA -0.211 4.253 4.460 0.006 0.000 0.277 400 C C 2.783 177.609 174.990 -0.273 0.000 1.249 400 C CA 1.503 60.245 59.018 -0.461 0.000 1.725 400 C CB -1.326 26.109 27.740 -0.509 0.000 2.028 400 C HN 0.708 nan 8.230 nan 0.000 0.477 401 Q N 0.679 120.340 119.800 -0.232 0.000 2.124 401 Q HA -0.174 4.170 4.340 0.006 0.000 0.202 401 Q C 2.227 178.106 176.000 -0.202 0.000 0.977 401 Q CA 1.452 57.146 55.803 -0.183 0.000 0.850 401 Q CB -0.237 28.407 28.738 -0.157 0.000 0.901 401 Q HN 0.595 nan 8.270 nan 0.000 0.429 402 R N -1.001 119.348 120.500 -0.253 0.000 2.237 402 R HA -0.087 4.256 4.340 0.006 0.000 0.219 402 R C 0.835 176.913 176.300 -0.370 0.000 1.080 402 R CA 1.183 57.100 56.100 -0.305 0.000 0.995 402 R CB 0.059 30.151 30.300 -0.347 0.000 0.875 402 R HN 0.437 nan 8.270 nan 0.000 0.462 403 H N -0.239 118.616 119.070 -0.358 0.000 2.520 403 H HA 0.107 4.667 4.556 0.006 0.000 0.284 403 H C -0.567 174.620 175.328 -0.236 0.000 1.037 403 H CA -0.185 55.658 56.048 -0.342 0.000 1.168 403 H CB 0.467 29.932 29.762 -0.495 0.000 1.497 403 H HN 0.037 nan 8.280 nan 0.000 0.547 404 D N 1.172 121.501 120.400 -0.119 0.000 2.689 404 D HA -0.154 4.490 4.640 0.006 0.000 0.237 404 D C -0.161 176.098 176.300 -0.067 0.000 1.148 404 D CA 1.523 55.469 54.000 -0.089 0.000 0.656 404 D CB -1.493 39.260 40.800 -0.080 0.000 1.050 404 D HN 0.572 nan 8.370 nan 0.000 0.426 405 T N -3.815 110.689 114.554 -0.084 0.000 2.907 405 T HA 0.655 5.008 4.350 0.006 0.000 0.292 405 T C -2.975 171.704 174.700 -0.034 0.000 1.043 405 T CA -2.057 60.005 62.100 -0.063 0.000 1.003 405 T CB 3.110 71.911 68.868 -0.112 0.000 1.084 405 T HN -0.308 nan 8.240 nan 0.000 0.483 406 P HA 0.283 nan 4.420 nan 0.000 0.265 406 P C 0.524 177.886 177.300 0.103 0.000 1.193 406 P CA -0.272 62.895 63.100 0.111 0.000 0.765 406 P CB 0.418 32.267 31.700 0.248 0.000 0.823 407 A N 3.401 126.262 122.820 0.069 0.000 1.970 407 A HA 0.231 4.555 4.320 0.006 0.000 0.216 407 A C 1.300 179.028 177.584 0.240 0.000 1.170 407 A CA 1.738 53.807 52.037 0.052 0.000 0.645 407 A CB -0.816 18.195 19.000 0.018 0.000 0.816 407 A HN 0.604 nan 8.150 nan 0.000 0.447 408 G N -1.705 107.236 108.800 0.236 0.000 2.990 408 G HA2 0.361 4.325 3.960 0.006 0.000 0.208 408 G HA3 0.361 4.325 3.960 0.006 0.000 0.208 408 G C 1.034 176.094 174.900 0.268 0.000 1.334 408 G CA 0.698 45.947 45.100 0.249 0.000 1.024 408 G HN 0.536 nan 8.290 nan 0.000 0.574 409 S N -0.704 115.036 115.700 0.066 0.000 2.507 409 S HA -0.093 4.381 4.470 0.006 0.000 0.235 409 S C 1.759 176.163 174.600 -0.326 0.000 0.988 409 S CA 1.755 59.826 58.200 -0.215 0.000 0.944 409 S CB -0.502 62.601 63.200 -0.161 0.000 0.762 409 S HN 0.653 nan 8.310 nan 0.000 0.526 410 E N 1.861 122.011 120.200 -0.083 0.000 2.171 410 E HA -0.196 4.158 4.350 0.006 0.000 0.197 410 E C 1.904 178.492 176.600 -0.020 0.000 0.997 410 E CA 1.353 57.727 56.400 -0.043 0.000 0.810 410 E CB -1.018 28.703 29.700 0.036 0.000 0.738 410 E HN 0.968 nan 8.360 nan 0.000 0.467 411 W N 1.349 122.685 121.300 0.060 0.000 2.387 411 W HA -0.116 4.548 4.660 0.007 0.000 0.272 411 W C 1.332 177.891 176.519 0.066 0.000 1.224 411 W CA 0.156 57.539 57.345 0.063 0.000 1.210 411 W CB -0.509 28.995 29.460 0.074 0.000 1.125 411 W HN 0.136 nan 8.180 nan 0.000 0.572 412 L N 2.107 122.921 121.223 -0.682 0.000 2.201 412 L HA -0.141 4.203 4.340 0.006 0.000 0.212 412 L C 2.429 179.219 176.870 -0.133 0.000 1.105 412 L CA 1.937 56.430 54.840 -0.578 0.000 0.775 412 L CB -0.678 41.007 42.059 -0.624 0.000 0.913 412 L HN -0.223 nan 8.230 nan 0.000 0.440 413 E N -0.678 119.477 120.200 -0.075 0.000 2.072 413 E HA -0.091 4.263 4.350 0.006 0.000 0.190 413 E C 2.315 178.969 176.600 0.089 0.000 0.982 413 E CA 1.300 57.705 56.400 0.009 0.000 0.803 413 E CB -0.599 29.103 29.700 0.003 0.000 0.755 413 E HN 0.410 nan 8.360 nan 0.000 0.453 414 S N 0.537 116.320 115.700 0.138 0.000 2.400 414 S HA -0.114 4.360 4.470 0.006 0.000 0.232 414 S C 2.132 176.867 174.600 0.225 0.000 1.025 414 S CA 0.914 59.221 58.200 0.179 0.000 0.993 414 S CB -0.173 63.145 63.200 0.198 0.000 0.808 414 S HN 0.038 nan 8.310 nan 0.000 0.478 415 V N 1.271 121.333 119.914 0.247 0.000 2.255 415 V HA -0.112 4.011 4.120 0.006 0.000 0.243 415 V C 2.419 178.667 176.094 0.256 0.000 1.038 415 V CA 1.601 64.069 62.300 0.280 0.000 1.008 415 V CB -0.496 31.520 31.823 0.322 0.000 0.645 415 V HN 0.301 nan 8.190 nan 0.000 0.449 416 R N -0.068 120.534 120.500 0.171 0.000 2.119 416 R HA -0.241 4.103 4.340 0.006 0.000 0.246 416 R C 2.303 178.686 176.300 0.139 0.000 1.146 416 R CA 1.857 58.037 56.100 0.134 0.000 0.962 416 R CB -0.632 29.712 30.300 0.074 0.000 0.863 416 R HN 0.587 nan 8.270 nan 0.000 0.442 417 A N -0.352 122.557 122.820 0.148 0.000 1.855 417 A HA -0.213 4.111 4.320 0.006 0.000 0.215 417 A C 1.996 179.674 177.584 0.157 0.000 1.191 417 A CA 1.336 53.453 52.037 0.132 0.000 0.613 417 A CB -0.927 18.149 19.000 0.128 0.000 0.829 417 A HN 0.487 nan 8.150 nan 0.000 0.442 418 Y N 0.744 121.102 120.300 0.097 0.000 2.207 418 Y HA -0.248 4.305 4.550 0.006 0.000 0.287 418 Y C 2.311 178.273 175.900 0.104 0.000 1.156 418 Y CA 2.308 60.470 58.100 0.104 0.000 1.182 418 Y CB -0.287 38.250 38.460 0.129 0.000 0.979 418 Y HN 0.571 nan 8.280 nan 0.000 0.521 419 E N 0.226 120.573 120.200 0.246 0.000 2.005 419 E HA -0.250 4.104 4.350 0.006 0.000 0.198 419 E C 2.277 178.899 176.600 0.037 0.000 1.010 419 E CA 1.870 58.371 56.400 0.168 0.000 0.825 419 E CB -0.206 29.613 29.700 0.198 0.000 0.769 419 E HN 0.291 nan 8.360 nan 0.000 0.456 420 K N 0.346 120.774 120.400 0.046 0.000 1.981 420 K HA -0.280 4.044 4.320 0.006 0.000 0.228 420 K C 2.244 178.826 176.600 -0.030 0.000 1.050 420 K CA 1.970 58.266 56.287 0.014 0.000 1.001 420 K CB -0.641 31.876 32.500 0.028 0.000 0.738 420 K HN 0.344 nan 8.250 nan 0.000 0.447 421 E N 1.028 121.205 120.200 -0.038 0.000 2.065 421 E HA -0.239 4.115 4.350 0.006 0.000 0.201 421 E C 1.936 178.444 176.600 -0.153 0.000 1.016 421 E CA 1.852 58.207 56.400 -0.075 0.000 0.818 421 E CB -0.187 29.486 29.700 -0.045 0.000 0.749 421 E HN 0.435 nan 8.360 nan 0.000 0.453 422 I N -0.124 120.268 120.570 -0.298 0.000 3.196 422 I HA -0.068 4.106 4.170 0.006 0.000 0.248 422 I C 2.635 178.626 176.117 -0.211 0.000 1.105 422 I CA 0.023 61.107 61.300 -0.360 0.000 1.482 422 I CB -0.126 37.415 38.000 -0.764 0.000 1.400 422 I HN 0.020 nan 8.210 nan 0.000 0.464 423 L N 1.052 122.162 121.223 -0.187 0.000 2.137 423 L HA -0.241 4.102 4.340 0.006 0.000 0.213 423 L C 2.732 179.594 176.870 -0.012 0.000 1.085 423 L CA 1.896 56.727 54.840 -0.014 0.000 0.760 423 L CB -1.058 41.076 42.059 0.124 0.000 0.893 423 L HN 0.420 nan 8.230 nan 0.000 0.434 424 S N 0.451 116.132 115.700 -0.031 0.000 2.419 424 S HA -0.166 4.308 4.470 0.006 0.000 0.233 424 S C 1.916 176.497 174.600 -0.031 0.000 1.016 424 S CA 0.677 58.860 58.200 -0.029 0.000 0.974 424 S CB -0.274 62.913 63.200 -0.022 0.000 0.786 424 S HN 0.498 nan 8.310 nan 0.000 0.492 425 R N 0.981 121.458 120.500 -0.037 0.000 2.299 425 R HA 0.236 4.580 4.340 0.006 0.000 0.197 425 R C 0.820 177.109 176.300 -0.019 0.000 0.971 425 R CA 0.140 56.223 56.100 -0.029 0.000 1.030 425 R CB -0.074 30.207 30.300 -0.032 0.000 0.932 425 R HN 0.468 nan 8.270 nan 0.000 0.477 426 R N 0.000 120.492 120.500 -0.013 0.000 2.786 426 R HA 0.000 4.344 4.340 0.006 0.000 0.208 426 R CA 0.000 56.102 56.100 0.003 0.000 0.921 426 R CB 0.000 30.315 30.300 0.025 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535