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 1de6_1_B 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 0.000 174.721 174.700 0.034 0.000 1.109 11 T CA 0.000 62.111 62.100 0.019 0.000 1.349 11 T CB 0.000 68.877 68.868 0.014 0.000 0.612 12 Q N 0.822 120.640 119.800 0.029 0.000 2.124 12 Q HA 0.024 4.366 4.340 0.002 0.000 0.202 12 Q C 2.154 178.188 176.000 0.056 0.000 0.977 12 Q CA 1.472 57.296 55.803 0.036 0.000 0.850 12 Q CB -0.066 28.687 28.738 0.026 0.000 0.901 12 Q HN 0.499 nan 8.270 nan 0.000 0.429 13 L N 0.670 121.926 121.223 0.054 0.000 2.027 13 L HA -0.203 4.138 4.340 0.002 0.000 0.206 13 L C 2.383 179.336 176.870 0.139 0.000 1.074 13 L CA 1.378 56.264 54.840 0.077 0.000 0.745 13 L CB -0.084 41.992 42.059 0.027 0.000 0.898 13 L HN 0.107 nan 8.230 nan 0.000 0.433 14 E N -0.166 120.095 120.200 0.103 0.000 2.085 14 E HA -0.278 4.073 4.350 0.002 0.000 0.194 14 E C 2.151 178.879 176.600 0.214 0.000 0.994 14 E CA 1.736 58.230 56.400 0.156 0.000 0.801 14 E CB -0.074 29.672 29.700 0.077 0.000 0.743 14 E HN 0.545 nan 8.360 nan 0.000 0.453 15 Q N -0.535 119.342 119.800 0.129 0.000 2.046 15 Q HA -0.073 4.268 4.340 0.002 0.000 0.200 15 Q C 2.250 178.312 176.000 0.103 0.000 0.975 15 Q CA 1.470 57.333 55.803 0.101 0.000 0.836 15 Q CB -0.282 28.492 28.738 0.060 0.000 0.896 15 Q HN 0.373 nan 8.270 nan 0.000 0.428 16 A N 1.231 124.117 122.820 0.110 0.000 1.940 16 A HA -0.212 4.110 4.320 0.002 0.000 0.219 16 A C 1.764 179.424 177.584 0.128 0.000 1.176 16 A CA 1.240 53.333 52.037 0.095 0.000 0.631 16 A CB -1.171 17.889 19.000 0.099 0.000 0.814 16 A HN 0.743 nan 8.150 nan 0.000 0.446 17 W N 0.928 122.251 121.300 0.038 0.000 2.335 17 W HA -0.168 4.493 4.660 0.002 0.000 0.311 17 W C 1.660 178.218 176.519 0.065 0.000 1.213 17 W CA 2.030 59.410 57.345 0.058 0.000 1.274 17 W CB -0.223 29.263 29.460 0.042 0.000 1.148 17 W HN 0.387 nan 8.180 nan 0.000 0.498 18 E N 0.894 121.066 120.200 -0.047 0.000 2.077 18 E HA -0.197 4.154 4.350 0.002 0.000 0.193 18 E C 2.353 178.864 176.600 -0.149 0.000 0.989 18 E CA 1.461 57.774 56.400 -0.146 0.000 0.800 18 E CB -0.912 28.804 29.700 0.026 0.000 0.746 18 E HN 0.428 nan 8.360 nan 0.000 0.452 19 L N 0.453 121.631 121.223 -0.075 0.000 1.989 19 L HA -0.212 4.129 4.340 0.002 0.000 0.211 19 L C 2.600 179.410 176.870 -0.100 0.000 1.071 19 L CA 1.355 56.154 54.840 -0.069 0.000 0.749 19 L CB -0.642 41.395 42.059 -0.036 0.000 0.890 19 L HN 0.079 nan 8.230 nan 0.000 0.431 20 A N 0.013 122.777 122.820 -0.093 0.000 1.908 20 A HA -0.286 4.035 4.320 0.002 0.000 0.218 20 A C 2.382 179.947 177.584 -0.031 0.000 1.181 20 A CA 2.129 54.141 52.037 -0.042 0.000 0.627 20 A CB -0.552 18.497 19.000 0.083 0.000 0.818 20 A HN 0.361 nan 8.150 nan 0.000 0.445 21 K N -0.352 119.894 120.400 -0.258 0.000 2.034 21 K HA -0.295 4.026 4.320 0.002 0.000 0.214 21 K C 2.264 178.799 176.600 -0.109 0.000 1.051 21 K CA 2.149 58.247 56.287 -0.315 0.000 0.931 21 K CB -0.263 31.922 32.500 -0.525 0.000 0.715 21 K HN 0.721 nan 8.250 nan 0.000 0.446 22 Q N -0.306 119.427 119.800 -0.110 0.000 2.016 22 Q HA -0.115 4.226 4.340 0.002 0.000 0.200 22 Q C 2.262 178.221 176.000 -0.067 0.000 0.978 22 Q CA 0.952 56.713 55.803 -0.070 0.000 0.833 22 Q CB -0.163 28.536 28.738 -0.065 0.000 0.895 22 Q HN 0.182 nan 8.270 nan 0.000 0.427 23 R N 0.282 120.711 120.500 -0.118 0.000 2.091 23 R HA -0.114 4.227 4.340 0.002 0.000 0.238 23 R C 2.068 178.245 176.300 -0.205 0.000 1.136 23 R CA 1.312 57.293 56.100 -0.199 0.000 0.959 23 R CB -0.660 29.436 30.300 -0.341 0.000 0.856 23 R HN 0.273 nan 8.270 nan 0.000 0.437 24 F N 0.530 120.447 119.950 -0.055 0.000 2.259 24 F HA 0.012 4.540 4.527 0.002 0.000 0.298 24 F C 2.464 178.243 175.800 -0.036 0.000 1.088 24 F CA 0.805 58.783 58.000 -0.037 0.000 1.358 24 F CB -0.675 38.298 39.000 -0.045 0.000 1.040 24 F HN 0.046 nan 8.300 nan 0.000 0.505 25 A N 0.028 122.928 122.820 0.133 0.000 1.902 25 A HA -0.073 4.248 4.320 0.002 0.000 0.217 25 A C 2.404 180.015 177.584 0.044 0.000 1.181 25 A CA 1.587 53.664 52.037 0.068 0.000 0.623 25 A CB -1.290 17.724 19.000 0.023 0.000 0.818 25 A HN 0.264 nan 8.150 nan 0.000 0.443 26 A N -0.290 122.539 122.820 0.014 0.000 2.131 26 A HA 0.039 4.360 4.320 0.002 0.000 0.220 26 A C 1.899 179.488 177.584 0.009 0.000 1.158 26 A CA 1.862 53.897 52.037 -0.003 0.000 0.665 26 A CB -0.801 18.180 19.000 -0.032 0.000 0.795 26 A HN 1.313 nan 8.150 nan 0.000 0.460 27 V N -4.709 115.227 119.914 0.036 0.000 3.319 27 V HA 0.580 4.701 4.120 0.002 0.000 0.317 27 V C 0.982 177.120 176.094 0.073 0.000 1.411 27 V CA 0.668 63.000 62.300 0.053 0.000 1.112 27 V CB -0.685 31.171 31.823 0.054 0.000 1.031 27 V HN 1.502 nan 8.190 nan 0.000 0.448 28 G N 1.264 110.105 108.800 0.067 0.000 2.160 28 G HA2 -0.169 3.792 3.960 0.002 0.000 0.244 28 G HA3 -0.169 3.792 3.960 0.002 0.000 0.244 28 G C -0.260 174.679 174.900 0.064 0.000 1.022 28 G CA 0.353 45.486 45.100 0.056 0.000 0.741 28 G HN 0.536 nan 8.290 nan 0.000 0.508 29 I N 0.784 121.415 120.570 0.103 0.000 2.406 29 I HA 0.362 4.533 4.170 0.002 0.000 0.290 29 I C -0.712 175.438 176.117 0.054 0.000 0.999 29 I CA -0.910 60.438 61.300 0.080 0.000 1.124 29 I CB 1.785 39.852 38.000 0.112 0.000 1.289 29 I HN 0.134 nan 8.210 nan 0.000 0.441 30 D N 5.884 126.288 120.400 0.007 0.000 2.373 30 D HA 0.167 4.809 4.640 0.002 0.000 0.227 30 D C 1.062 177.349 176.300 -0.022 0.000 1.091 30 D CA -0.486 53.514 54.000 0.002 0.000 0.840 30 D CB 1.664 42.474 40.800 0.016 0.000 1.060 30 D HN 0.368 nan 8.370 nan 0.000 0.502 31 V N 2.323 122.208 119.914 -0.049 0.000 2.515 31 V HA -0.093 4.028 4.120 0.002 0.000 0.250 31 V C 1.621 177.818 176.094 0.171 0.000 1.058 31 V CA 1.112 63.387 62.300 -0.042 0.000 1.064 31 V CB -0.330 31.355 31.823 -0.231 0.000 0.675 31 V HN 0.376 nan 8.190 nan 0.000 0.461 32 E N 0.707 121.023 120.200 0.193 0.000 2.072 32 E HA -0.199 4.152 4.350 0.002 0.000 0.191 32 E C 2.201 178.887 176.600 0.144 0.000 0.985 32 E CA 1.645 58.194 56.400 0.249 0.000 0.801 32 E CB -0.191 29.626 29.700 0.196 0.000 0.750 32 E HN 0.788 nan 8.360 nan 0.000 0.452 33 E N 1.209 121.460 120.200 0.086 0.000 2.153 33 E HA -0.120 4.231 4.350 0.002 0.000 0.194 33 E C 1.814 178.444 176.600 0.050 0.000 0.988 33 E CA 1.320 57.750 56.400 0.050 0.000 0.811 33 E CB -0.225 29.488 29.700 0.021 0.000 0.746 33 E HN 0.185 nan 8.360 nan 0.000 0.466 34 A N 0.521 123.370 122.820 0.049 0.000 1.902 34 A HA -0.114 4.207 4.320 0.002 0.000 0.217 34 A C 2.304 179.929 177.584 0.068 0.000 1.181 34 A CA 1.356 53.411 52.037 0.031 0.000 0.623 34 A CB -0.685 18.298 19.000 -0.029 0.000 0.818 34 A HN 0.350 nan 8.150 nan 0.000 0.443 35 L N -1.122 120.183 121.223 0.137 0.000 2.083 35 L HA -0.195 4.146 4.340 0.002 0.000 0.209 35 L C 2.887 179.886 176.870 0.215 0.000 1.083 35 L CA 1.482 56.451 54.840 0.214 0.000 0.752 35 L CB -0.537 41.704 42.059 0.304 0.000 0.899 35 L HN 0.402 nan 8.230 nan 0.000 0.433 36 R N -0.580 120.006 120.500 0.143 0.000 2.075 36 R HA -0.129 4.212 4.340 0.002 0.000 0.232 36 R C 2.312 178.669 176.300 0.095 0.000 1.126 36 R CA 0.885 57.051 56.100 0.111 0.000 0.963 36 R CB -0.173 30.159 30.300 0.053 0.000 0.858 36 R HN 0.402 nan 8.270 nan 0.000 0.435 37 Q N 0.563 120.406 119.800 0.071 0.000 2.167 37 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 37 Q C 2.130 178.237 176.000 0.178 0.000 0.970 37 Q CA 0.847 56.700 55.803 0.083 0.000 0.855 37 Q CB -0.175 28.625 28.738 0.104 0.000 0.911 37 Q HN 0.200 nan 8.270 nan 0.000 0.438 38 L N 1.611 122.896 121.223 0.104 0.000 2.131 38 L HA -0.136 4.205 4.340 0.002 0.000 0.210 38 L C 1.226 178.173 176.870 0.128 0.000 1.092 38 L CA 1.790 56.642 54.840 0.021 0.000 0.759 38 L CB -0.452 41.438 42.059 -0.282 0.000 0.903 38 L HN 0.015 nan 8.230 nan 0.000 0.435 39 D N -0.489 120.050 120.400 0.232 0.000 2.378 39 D HA -0.066 4.575 4.640 0.002 0.000 0.227 39 D C 1.679 178.076 176.300 0.162 0.000 1.012 39 D CA 0.535 54.688 54.000 0.255 0.000 0.905 39 D CB 0.043 41.008 40.800 0.276 0.000 0.895 39 D HN 0.422 nan 8.370 nan 0.000 0.532 40 R N -0.285 120.314 120.500 0.166 0.000 2.334 40 R HA 0.250 4.591 4.340 0.002 0.000 0.220 40 R C 0.248 176.671 176.300 0.206 0.000 0.917 40 R CA 0.054 56.256 56.100 0.170 0.000 1.073 40 R CB 0.600 31.003 30.300 0.172 0.000 1.056 40 R HN 0.017 nan 8.270 nan 0.000 0.506 41 L N 2.208 123.518 121.223 0.146 0.000 2.457 41 L HA 0.390 4.731 4.340 0.002 0.000 0.252 41 L C -2.437 174.450 176.870 0.028 0.000 1.132 41 L CA -2.120 52.758 54.840 0.062 0.000 0.938 41 L CB 1.361 43.419 42.059 -0.002 0.000 1.246 41 L HN -0.206 nan 8.230 nan 0.000 0.476 42 P HA 0.162 nan 4.420 nan 0.000 0.272 42 P C -0.602 176.697 177.300 -0.002 0.000 1.230 42 P CA -0.208 62.900 63.100 0.014 0.000 0.788 42 P CB 1.329 33.038 31.700 0.016 0.000 0.949 43 V N 1.119 121.025 119.914 -0.013 0.000 2.448 43 V HA 0.296 4.417 4.120 0.002 0.000 0.295 43 V C 0.337 176.409 176.094 -0.037 0.000 1.025 43 V CA -0.462 61.826 62.300 -0.020 0.000 0.859 43 V CB 1.588 33.401 31.823 -0.017 0.000 0.988 43 V HN 0.529 nan 8.190 nan 0.000 0.431 44 S N 6.604 122.288 115.700 -0.028 0.000 2.399 44 S HA 0.505 4.976 4.470 0.002 0.000 0.301 44 S C -0.021 174.525 174.600 -0.091 0.000 1.093 44 S CA -0.652 57.520 58.200 -0.046 0.000 1.077 44 S CB -0.166 63.035 63.200 0.002 0.000 0.980 44 S HN 0.605 nan 8.310 nan 0.000 0.494 45 M N 6.495 126.007 119.600 -0.146 0.000 2.219 45 M HA 0.200 4.681 4.480 0.002 0.000 0.353 45 M C 0.386 176.537 176.300 -0.250 0.000 1.304 45 M CA -0.428 54.748 55.300 -0.206 0.000 1.115 45 M CB 0.317 32.641 32.600 -0.460 0.000 1.664 45 M HN 0.631 nan 8.290 nan 0.000 0.459 46 H N 2.329 121.088 119.070 -0.518 0.000 2.690 46 H HA 0.138 4.695 4.556 0.002 0.000 0.314 46 H C 0.979 175.972 175.328 -0.558 0.000 1.069 46 H CA -1.250 54.216 56.048 -0.970 0.000 1.436 46 H CB 0.264 28.755 29.762 -2.120 0.000 1.462 46 H HN 1.046 nan 8.280 nan 0.000 0.511 47 C N 2.642 121.680 119.300 -0.436 0.000 2.422 47 C HA -0.131 4.330 4.460 0.002 0.000 0.279 47 C C 2.343 177.230 174.990 -0.172 0.000 1.305 47 C CA 0.233 59.100 59.018 -0.251 0.000 1.757 47 C CB -1.970 25.453 27.740 -0.528 0.000 1.962 47 C HN 0.990 nan 8.230 nan 0.000 0.499 48 W N 2.049 123.197 121.300 -0.252 0.000 2.468 48 W HA 0.028 4.689 4.660 0.002 0.000 0.262 48 W C 2.138 178.578 176.519 -0.131 0.000 1.241 48 W CA 0.812 58.072 57.345 -0.142 0.000 1.232 48 W CB -0.973 28.436 29.460 -0.085 0.000 1.124 48 W HN 0.374 nan 8.180 nan 0.000 0.597 49 Q N 1.838 121.366 119.800 -0.454 0.000 2.291 49 Q HA 0.029 4.370 4.340 0.002 0.000 0.205 49 Q C 2.181 177.799 176.000 -0.635 0.000 0.970 49 Q CA 2.269 57.708 55.803 -0.607 0.000 0.876 49 Q CB -0.784 27.168 28.738 -1.309 0.000 0.935 49 Q HN 0.349 nan 8.270 nan 0.000 0.455 50 G N 0.192 108.686 108.800 -0.509 0.000 2.511 50 G HA2 -0.127 3.834 3.960 0.002 0.000 0.217 50 G HA3 -0.127 3.834 3.960 0.002 0.000 0.217 50 G C 0.464 175.401 174.900 0.063 0.000 1.133 50 G CA 0.737 45.683 45.100 -0.256 0.000 0.792 50 G HN 0.603 nan 8.290 nan 0.000 0.539 51 D N -0.669 119.827 120.400 0.159 0.000 2.673 51 D HA 0.109 4.751 4.640 0.002 0.000 0.278 51 D C -0.386 176.014 176.300 0.167 0.000 1.393 51 D CA -0.437 53.690 54.000 0.211 0.000 0.805 51 D CB -0.299 40.698 40.800 0.328 0.000 1.110 51 D HN 0.014 nan 8.370 nan 0.000 0.476 52 D N 0.729 121.203 120.400 0.124 0.000 2.699 52 D HA -0.167 4.474 4.640 0.002 0.000 0.239 52 D C 1.013 177.373 176.300 0.101 0.000 1.136 52 D CA 0.902 54.968 54.000 0.111 0.000 0.668 52 D CB -1.746 39.115 40.800 0.101 0.000 1.060 52 D HN 0.299 nan 8.370 nan 0.000 0.429 53 V N -2.445 117.573 119.914 0.172 0.000 2.745 53 V HA -0.406 3.715 4.120 0.002 0.000 0.150 53 V C 2.123 178.262 176.094 0.074 0.000 0.454 53 V CA 1.877 64.255 62.300 0.129 0.000 1.212 53 V CB -2.281 29.436 31.823 -0.176 0.000 1.411 53 V HN 0.438 nan 8.190 nan 0.000 1.061 54 S N -0.335 115.402 115.700 0.062 0.000 2.355 54 S HA 0.337 4.808 4.470 0.002 0.000 0.222 54 S C 1.436 175.907 174.600 -0.215 0.000 1.031 54 S CA 1.628 59.817 58.200 -0.020 0.000 0.993 54 S CB -0.036 63.191 63.200 0.045 0.000 0.859 54 S HN 2.298 nan 8.310 nan 0.000 0.453 55 G N 0.520 108.980 108.800 -0.567 0.000 2.796 55 G HA2 -0.154 3.808 3.960 0.002 0.000 0.571 55 G HA3 -0.154 3.808 3.960 0.002 0.000 0.571 55 G C -0.237 174.314 174.900 -0.582 0.000 1.370 55 G CA -0.233 44.166 45.100 -1.169 0.000 0.856 55 G HN 0.271 nan 8.290 nan 0.000 0.538 56 F N -0.052 119.751 119.950 -0.244 0.000 2.706 56 F HA 0.342 4.870 4.527 0.002 0.000 0.313 56 F C 2.092 177.868 175.800 -0.040 0.000 1.096 56 F CA 0.284 58.244 58.000 -0.066 0.000 1.219 56 F CB 0.197 39.214 39.000 0.029 0.000 1.051 56 F HN 0.591 nan 8.300 nan 0.000 0.568 57 E N 0.696 120.933 120.200 0.060 0.000 2.028 57 E HA -0.156 4.195 4.350 0.002 0.000 0.191 57 E C 0.447 177.069 176.600 0.036 0.000 0.988 57 E CA 1.217 57.644 56.400 0.046 0.000 0.799 57 E CB 0.024 29.734 29.700 0.017 0.000 0.755 57 E HN 0.110 nan 8.360 nan 0.000 0.447 58 N N -0.647 118.065 118.700 0.020 0.000 2.785 58 N HA 0.083 4.824 4.740 0.002 0.000 0.224 58 N C -2.440 173.078 175.510 0.014 0.000 1.448 58 N CA -1.170 51.889 53.050 0.015 0.000 0.748 58 N CB 0.756 39.241 38.487 -0.004 0.000 1.385 58 N HN -0.221 nan 8.380 nan 0.000 0.538 59 P HA -0.198 nan 4.420 nan 0.000 0.216 59 P C -0.510 176.813 177.300 0.039 0.000 1.167 59 P CA 1.476 64.604 63.100 0.047 0.000 0.933 59 P CB 0.164 31.931 31.700 0.112 0.000 0.793 60 E N -0.153 120.072 120.200 0.041 0.000 1.932 60 E HA 0.419 4.770 4.350 0.002 0.000 0.275 60 E C 0.259 176.873 176.600 0.024 0.000 1.159 60 E CA -0.098 56.323 56.400 0.035 0.000 0.905 60 E CB -0.422 29.299 29.700 0.035 0.000 1.059 60 E HN 0.229 nan 8.360 nan 0.000 0.400 61 G N 2.237 111.052 108.800 0.024 0.000 4.494 61 G HA2 0.036 3.998 3.960 0.002 0.000 0.238 61 G HA3 0.036 3.998 3.960 0.002 0.000 0.238 61 G C -0.454 174.462 174.900 0.027 0.000 3.102 61 G CA -0.746 44.364 45.100 0.017 0.000 0.616 61 G HN 0.337 nan 8.290 nan 0.000 0.237 62 S N -0.332 115.388 115.700 0.034 0.000 4.245 62 S HA -0.216 4.255 4.470 0.002 0.000 0.783 62 S C 0.512 175.149 174.600 0.062 0.000 1.082 62 S CA 0.122 58.349 58.200 0.044 0.000 1.191 62 S CB -0.114 63.109 63.200 0.038 0.000 1.971 62 S HN 1.015 nan 8.310 nan 0.000 0.351 63 L N 4.854 126.116 121.223 0.064 0.000 2.433 63 L HA 0.313 4.654 4.340 0.002 0.000 0.275 63 L C 1.065 177.983 176.870 0.079 0.000 1.128 63 L CA 0.360 55.243 54.840 0.072 0.000 0.875 63 L CB 0.202 42.277 42.059 0.028 0.000 1.171 63 L HN 0.950 nan 8.230 nan 0.000 0.463 64 T N 0.423 115.058 114.554 0.135 0.000 2.841 64 T HA 0.747 5.099 4.350 0.002 0.000 0.276 64 T C 0.668 175.437 174.700 0.115 0.000 1.003 64 T CA 0.091 62.263 62.100 0.119 0.000 0.995 64 T CB 1.892 70.834 68.868 0.123 0.000 1.260 64 T HN 0.820 nan 8.240 nan 0.000 0.581 65 G N -1.277 107.586 108.800 0.105 0.000 2.184 65 G HA2 0.296 4.257 3.960 0.002 0.000 0.206 65 G HA3 0.296 4.257 3.960 0.002 0.000 0.206 65 G C 1.185 176.174 174.900 0.149 0.000 0.995 65 G CA 0.551 45.735 45.100 0.139 0.000 0.651 65 G HN 2.374 nan 8.290 nan 0.000 0.511 66 G N -0.680 108.166 108.800 0.078 0.000 2.175 66 G HA2 -0.101 3.860 3.960 0.002 0.000 0.244 66 G HA3 -0.101 3.860 3.960 0.002 0.000 0.244 66 G C 0.473 175.430 174.900 0.094 0.000 0.982 66 G CA 0.628 45.770 45.100 0.070 0.000 0.641 66 G HN 2.025 nan 8.290 nan 0.000 0.527 67 I N -1.716 118.894 120.570 0.067 0.000 2.428 67 I HA 0.827 4.998 4.170 0.002 0.000 0.296 67 I C -0.037 176.174 176.117 0.156 0.000 0.985 67 I CA -0.957 60.391 61.300 0.079 0.000 1.260 67 I CB 1.443 39.365 38.000 -0.130 0.000 1.389 67 I HN 0.048 nan 8.210 nan 0.000 0.484 68 Q N 3.870 123.853 119.800 0.304 0.000 2.456 68 Q HA 0.729 5.070 4.340 0.002 0.000 0.283 68 Q C -1.324 174.877 176.000 0.334 0.000 1.084 68 Q CA -1.194 54.777 55.803 0.281 0.000 0.801 68 Q CB 2.807 31.738 28.738 0.322 0.000 1.434 68 Q HN 0.904 nan 8.270 nan 0.000 0.419 69 A N 1.322 124.283 122.820 0.235 0.000 2.293 69 A HA 0.561 4.882 4.320 0.002 0.000 0.312 69 A C -0.320 177.363 177.584 0.164 0.000 1.309 69 A CA -0.535 51.632 52.037 0.218 0.000 0.839 69 A CB 0.405 19.500 19.000 0.159 0.000 1.155 69 A HN 0.584 nan 8.150 nan 0.000 0.501 70 T N -0.305 114.341 114.554 0.152 0.000 2.794 70 T HA 0.745 5.096 4.350 0.002 0.000 0.280 70 T C 0.772 175.522 174.700 0.083 0.000 0.987 70 T CA 0.313 62.484 62.100 0.117 0.000 0.993 70 T CB 1.583 70.532 68.868 0.135 0.000 0.939 70 T HN 2.016 nan 8.240 nan 0.000 0.449 71 G N 3.867 112.720 108.800 0.088 0.000 3.638 71 G HA2 -0.155 3.806 3.960 0.002 0.000 0.196 71 G HA3 -0.155 3.806 3.960 0.002 0.000 0.196 71 G C 0.412 175.386 174.900 0.124 0.000 1.315 71 G CA 0.426 45.585 45.100 0.098 0.000 0.944 71 G HN 2.040 nan 8.290 nan 0.000 0.434 72 N N -1.305 117.469 118.700 0.122 0.000 2.708 72 N HA -0.268 4.474 4.740 0.002 0.000 0.249 72 N C 0.038 175.623 175.510 0.125 0.000 1.097 72 N CA 1.453 54.568 53.050 0.108 0.000 0.710 72 N CB -2.320 36.210 38.487 0.072 0.000 1.032 72 N HN 1.289 nan 8.380 nan 0.000 0.551 73 Y N 0.969 121.291 120.300 0.036 0.000 2.480 73 Y HA 0.401 4.952 4.550 0.002 0.000 0.338 73 Y C -1.744 174.179 175.900 0.039 0.000 1.220 73 Y CA -1.455 56.666 58.100 0.035 0.000 1.430 73 Y CB 0.640 39.121 38.460 0.035 0.000 1.311 73 Y HN 0.211 nan 8.280 nan 0.000 0.575 74 P HA 0.301 nan 4.420 nan 0.000 0.279 74 P C -0.055 177.237 177.300 -0.013 0.000 1.276 74 P CA 0.483 63.471 63.100 -0.186 0.000 0.801 74 P CB 1.042 32.577 31.700 -0.275 0.000 1.127 75 G N -0.637 108.181 108.800 0.029 0.000 2.141 75 G HA2 -0.216 3.745 3.960 0.002 0.000 0.231 75 G HA3 -0.216 3.745 3.960 0.002 0.000 0.231 75 G C 0.141 175.121 174.900 0.133 0.000 0.984 75 G CA 0.304 45.455 45.100 0.084 0.000 0.660 75 G HN 0.893 nan 8.290 nan 0.000 0.525 76 K N 0.356 120.834 120.400 0.129 0.000 2.518 76 K HA 0.558 4.879 4.320 0.002 0.000 0.276 76 K C 0.708 177.399 176.600 0.152 0.000 0.974 76 K CA 0.155 56.526 56.287 0.141 0.000 0.986 76 K CB 0.717 33.294 32.500 0.128 0.000 0.901 76 K HN 1.094 nan 8.250 nan 0.000 0.497 77 A N 3.150 126.087 122.820 0.195 0.000 2.462 77 A HA 0.117 4.438 4.320 0.002 0.000 0.243 77 A C 0.422 178.149 177.584 0.238 0.000 1.076 77 A CA -0.440 51.735 52.037 0.229 0.000 0.773 77 A CB 0.281 19.464 19.000 0.305 0.000 1.010 77 A HN 0.945 nan 8.150 nan 0.000 0.493 78 R N 0.504 121.123 120.500 0.198 0.000 2.335 78 R HA 0.142 4.483 4.340 0.002 0.000 0.210 78 R C 0.177 176.585 176.300 0.181 0.000 0.892 78 R CA 0.742 56.948 56.100 0.177 0.000 1.048 78 R CB 0.160 30.521 30.300 0.101 0.000 1.067 78 R HN 0.963 nan 8.270 nan 0.000 0.524 79 N N -2.211 116.572 118.700 0.137 0.000 3.106 79 N HA 0.184 4.925 4.740 0.002 0.000 0.253 79 N C 0.118 175.450 175.510 -0.297 0.000 1.506 79 N CA -0.273 52.627 53.050 -0.250 0.000 0.876 79 N CB 0.943 39.258 38.487 -0.286 0.000 1.452 79 N HN -0.158 nan 8.380 nan 0.000 0.542 80 A N 0.764 122.984 122.820 -1.001 0.000 1.948 80 A HA -0.139 4.182 4.320 0.002 0.000 0.220 80 A C 2.137 179.541 177.584 -0.300 0.000 1.177 80 A CA 2.309 54.061 52.037 -0.475 0.000 0.636 80 A CB -0.939 17.635 19.000 -0.709 0.000 0.815 80 A HN 0.628 nan 8.150 nan 0.000 0.449 81 S N -0.705 114.825 115.700 -0.283 0.000 2.355 81 S HA -0.136 4.335 4.470 0.002 0.000 0.222 81 S C 1.907 176.474 174.600 -0.056 0.000 1.031 81 S CA 1.361 59.451 58.200 -0.184 0.000 0.993 81 S CB -0.275 62.842 63.200 -0.139 0.000 0.859 81 S HN 0.697 nan 8.310 nan 0.000 0.453 82 E N 0.534 120.741 120.200 0.011 0.000 2.077 82 E HA -0.149 4.202 4.350 0.002 0.000 0.193 82 E C 2.090 178.806 176.600 0.193 0.000 0.989 82 E CA 0.872 57.340 56.400 0.114 0.000 0.800 82 E CB -0.246 29.532 29.700 0.131 0.000 0.746 82 E HN 0.219 nan 8.360 nan 0.000 0.452 83 L N 1.543 122.909 121.223 0.239 0.000 2.012 83 L HA -0.217 4.124 4.340 0.002 0.000 0.210 83 L C 2.223 179.217 176.870 0.207 0.000 1.073 83 L CA 1.791 56.839 54.840 0.347 0.000 0.748 83 L CB -0.300 42.124 42.059 0.609 0.000 0.891 83 L HN -0.033 nan 8.230 nan 0.000 0.431 84 R N -0.984 119.503 120.500 -0.022 0.000 2.081 84 R HA -0.121 4.220 4.340 0.002 0.000 0.235 84 R C 2.205 178.523 176.300 0.030 0.000 1.131 84 R CA 1.289 57.224 56.100 -0.275 0.000 0.960 84 R CB -0.636 29.206 30.300 -0.764 0.000 0.856 84 R HN 0.524 nan 8.270 nan 0.000 0.436 85 A N 1.510 124.383 122.820 0.089 0.000 1.902 85 A HA -0.201 4.120 4.320 0.002 0.000 0.217 85 A C 1.552 179.243 177.584 0.179 0.000 1.181 85 A CA 1.832 53.975 52.037 0.177 0.000 0.623 85 A CB -0.367 18.770 19.000 0.227 0.000 0.818 85 A HN 0.179 nan 8.150 nan 0.000 0.443 86 D N 0.058 120.609 120.400 0.252 0.000 2.097 86 D HA -0.103 4.538 4.640 0.002 0.000 0.197 86 D C 1.987 178.380 176.300 0.156 0.000 0.984 86 D CA 1.004 55.174 54.000 0.282 0.000 0.826 86 D CB -0.451 40.624 40.800 0.457 0.000 0.973 86 D HN 0.428 nan 8.370 nan 0.000 0.460 87 L N 0.941 122.215 121.223 0.086 0.000 2.013 87 L HA -0.226 4.116 4.340 0.002 0.000 0.212 87 L C 2.407 179.246 176.870 -0.051 0.000 1.073 87 L CA 1.428 56.170 54.840 -0.165 0.000 0.753 87 L CB -0.416 41.613 42.059 -0.051 0.000 0.890 87 L HN 0.058 nan 8.230 nan 0.000 0.432 88 E N -0.713 119.554 120.200 0.111 0.000 2.070 88 E HA -0.275 4.076 4.350 0.002 0.000 0.197 88 E C 2.316 178.881 176.600 -0.057 0.000 1.004 88 E CA 1.152 57.593 56.400 0.069 0.000 0.805 88 E CB -0.080 29.704 29.700 0.140 0.000 0.744 88 E HN 0.411 nan 8.360 nan 0.000 0.451 89 Q N 0.015 119.731 119.800 -0.141 0.000 2.061 89 Q HA -0.179 4.162 4.340 0.002 0.000 0.204 89 Q C 2.174 178.087 176.000 -0.144 0.000 0.984 89 Q CA 1.606 57.262 55.803 -0.245 0.000 0.846 89 Q CB -0.505 27.883 28.738 -0.583 0.000 0.902 89 Q HN 0.294 nan 8.270 nan 0.000 0.421 90 A N 0.494 123.249 122.820 -0.109 0.000 1.858 90 A HA -0.190 4.131 4.320 0.002 0.000 0.216 90 A C 2.221 179.715 177.584 -0.149 0.000 1.190 90 A CA 1.850 53.830 52.037 -0.095 0.000 0.617 90 A CB -0.608 18.329 19.000 -0.105 0.000 0.827 90 A HN 0.368 nan 8.150 nan 0.000 0.443 91 M N -0.224 119.277 119.600 -0.165 0.000 2.149 91 M HA -0.194 4.287 4.480 0.002 0.000 0.261 91 M C 2.149 178.374 176.300 -0.125 0.000 1.064 91 M CA 1.923 57.129 55.300 -0.156 0.000 1.102 91 M CB -0.364 32.143 32.600 -0.155 0.000 1.369 91 M HN 0.602 nan 8.290 nan 0.000 0.408 92 R N 0.745 121.185 120.500 -0.100 0.000 2.316 92 R HA -0.051 4.290 4.340 0.002 0.000 0.202 92 R C 1.081 177.338 176.300 -0.071 0.000 1.029 92 R CA 0.912 56.966 56.100 -0.077 0.000 1.018 92 R CB -0.419 29.849 30.300 -0.053 0.000 0.888 92 R HN 0.408 nan 8.270 nan 0.000 0.471 93 L N 0.688 121.852 121.223 -0.098 0.000 2.693 93 L HA 0.393 4.734 4.340 0.002 0.000 0.235 93 L C 0.191 176.959 176.870 -0.171 0.000 1.127 93 L CA -0.236 54.534 54.840 -0.116 0.000 0.914 93 L CB 0.444 42.416 42.059 -0.144 0.000 1.193 93 L HN 0.069 nan 8.230 nan 0.000 0.502 94 I N 2.022 122.505 120.570 -0.145 0.000 2.355 94 I HA 0.315 4.486 4.170 0.002 0.000 0.288 94 I C -2.321 173.721 176.117 -0.126 0.000 0.999 94 I CA -1.959 59.276 61.300 -0.108 0.000 1.163 94 I CB 1.927 39.864 38.000 -0.105 0.000 1.316 94 I HN -0.218 nan 8.210 nan 0.000 0.454 95 P HA 0.306 nan 4.420 nan 0.000 0.278 95 P C 0.271 177.273 177.300 -0.496 0.000 1.238 95 P CA 0.439 63.317 63.100 -0.371 0.000 0.794 95 P CB 1.263 32.710 31.700 -0.422 0.000 0.955 96 G N 3.306 111.416 108.800 -1.150 0.000 2.796 96 G HA2 -0.139 3.823 3.960 0.002 0.000 0.226 96 G HA3 -0.139 3.823 3.960 0.002 0.000 0.226 96 G C -2.735 172.044 174.900 -0.203 0.000 1.381 96 G CA -0.778 43.892 45.100 -0.717 0.000 0.867 96 G HN 0.625 nan 8.290 nan 0.000 0.552 97 P HA 0.199 nan 4.420 nan 0.000 0.261 97 P C -0.321 176.951 177.300 -0.047 0.000 1.183 97 P CA 0.737 63.818 63.100 -0.031 0.000 0.761 97 P CB 0.556 32.268 31.700 0.021 0.000 0.785 98 K N 3.016 123.371 120.400 -0.074 0.000 2.466 98 K HA 0.703 5.024 4.320 0.002 0.000 0.260 98 K C -0.089 176.459 176.600 -0.086 0.000 1.011 98 K CA -1.070 55.166 56.287 -0.085 0.000 0.871 98 K CB 2.407 34.831 32.500 -0.126 0.000 1.404 98 K HN 0.372 nan 8.250 nan 0.000 0.450 99 R N -0.269 120.181 120.500 -0.084 0.000 2.855 99 R HA 0.528 4.869 4.340 0.002 0.000 0.266 99 R C -1.383 174.862 176.300 -0.091 0.000 1.034 99 R CA -1.104 54.953 56.100 -0.072 0.000 0.944 99 R CB 1.378 31.659 30.300 -0.031 0.000 1.219 99 R HN 0.415 nan 8.270 nan 0.000 0.474 100 L N 1.257 122.437 121.223 -0.072 0.000 2.341 100 L HA 0.473 4.814 4.340 0.002 0.000 0.278 100 L C -1.192 175.626 176.870 -0.086 0.000 1.005 100 L CA -0.489 54.295 54.840 -0.092 0.000 0.818 100 L CB 1.643 43.694 42.059 -0.014 0.000 1.259 100 L HN 0.478 nan 8.230 nan 0.000 0.418 101 N N 4.694 123.339 118.700 -0.092 0.000 2.437 101 N HA 0.480 5.221 4.740 0.002 0.000 0.259 101 N C -1.428 174.105 175.510 0.040 0.000 0.983 101 N CA -0.179 52.883 53.050 0.019 0.000 0.937 101 N CB 0.665 39.175 38.487 0.040 0.000 1.122 101 N HN 0.625 nan 8.380 nan 0.000 0.499 102 L N 2.574 123.851 121.223 0.090 0.000 2.334 102 L HA 0.384 4.725 4.340 0.002 0.000 0.275 102 L C 0.470 177.350 176.870 0.017 0.000 1.036 102 L CA -0.848 54.033 54.840 0.069 0.000 0.807 102 L CB 1.356 43.466 42.059 0.085 0.000 1.231 102 L HN 0.430 nan 8.230 nan 0.000 0.438 103 H N 0.775 119.921 119.070 0.126 0.000 2.472 103 H HA 0.251 4.809 4.556 0.002 0.000 0.335 103 H C 0.483 175.942 175.328 0.219 0.000 1.136 103 H CA 0.102 56.203 56.048 0.088 0.000 1.264 103 H CB 2.276 32.199 29.762 0.268 0.000 1.486 103 H HN 0.799 nan 8.280 nan 0.000 0.517 104 A N 4.119 126.990 122.820 0.085 0.000 1.986 104 A HA -0.178 4.143 4.320 0.002 0.000 0.220 104 A C 2.187 180.131 177.584 0.600 0.000 1.171 104 A CA 1.694 54.032 52.037 0.501 0.000 0.640 104 A CB -0.901 18.388 19.000 0.482 0.000 0.811 104 A HN 0.785 nan 8.150 nan 0.000 0.451 105 I N -5.058 115.724 120.570 0.353 0.000 3.334 105 I HA -0.052 4.119 4.170 0.002 0.000 0.282 105 I C 1.067 177.117 176.117 -0.111 0.000 1.313 105 I CA 0.872 62.215 61.300 0.072 0.000 1.396 105 I CB -0.372 37.538 38.000 -0.151 0.000 1.054 105 I HN 0.224 nan 8.210 nan 0.000 0.495 106 Y N 2.605 123.058 120.300 0.254 0.000 2.532 106 Y HA 0.385 4.936 4.550 0.002 0.000 0.283 106 Y C 1.123 177.457 175.900 0.724 0.000 1.181 106 Y CA -1.158 57.031 58.100 0.149 0.000 1.256 106 Y CB -0.431 38.066 38.460 0.062 0.000 1.112 106 Y HN 0.242 nan 8.280 nan 0.000 0.521 107 L N -0.508 121.045 121.223 0.550 0.000 2.483 107 L HA 0.246 4.587 4.340 0.002 0.000 0.275 107 L C -0.343 176.660 176.870 0.223 0.000 1.220 107 L CA -0.039 54.798 54.840 -0.004 0.000 0.833 107 L CB 0.777 42.722 42.059 -0.189 0.000 1.102 107 L HN 0.132 nan 8.230 nan 0.000 0.490 108 E N 2.381 122.604 120.200 0.038 0.000 2.145 108 E HA 0.469 4.820 4.350 0.002 0.000 0.262 108 E C -1.089 175.520 176.600 0.015 0.000 0.883 108 E CA -0.439 55.987 56.400 0.045 0.000 0.748 108 E CB 1.786 31.464 29.700 -0.037 0.000 1.140 108 E HN 0.677 nan 8.360 nan 0.000 0.417 109 S N 2.174 117.879 115.700 0.008 0.000 2.541 109 S HA 0.159 4.630 4.470 0.002 0.000 0.271 109 S C -0.073 174.525 174.600 -0.004 0.000 1.133 109 S CA -0.658 57.553 58.200 0.019 0.000 0.876 109 S CB 1.396 64.578 63.200 -0.029 0.000 1.105 109 S HN 0.435 nan 8.310 nan 0.000 0.470 110 D N 1.751 122.153 120.400 0.004 0.000 2.117 110 D HA 0.028 4.669 4.640 0.002 0.000 0.198 110 D C 1.038 177.333 176.300 -0.009 0.000 0.982 110 D CA 1.500 55.495 54.000 -0.008 0.000 0.828 110 D CB -0.016 40.782 40.800 -0.004 0.000 0.967 110 D HN 0.753 nan 8.370 nan 0.000 0.464 111 T N -1.063 113.487 114.554 -0.006 0.000 2.952 111 T HA 0.533 4.884 4.350 0.002 0.000 0.286 111 T C -2.770 171.912 174.700 -0.029 0.000 1.024 111 T CA -2.039 60.054 62.100 -0.012 0.000 1.029 111 T CB 1.887 70.752 68.868 -0.005 0.000 1.094 111 T HN -0.294 nan 8.240 nan 0.000 0.515 112 P HA 0.390 nan 4.420 nan 0.000 0.271 112 P C -1.081 176.188 177.300 -0.052 0.000 1.216 112 P CA -0.447 62.634 63.100 -0.032 0.000 0.776 112 P CB 0.510 32.199 31.700 -0.018 0.000 0.881 113 V N 1.730 121.599 119.914 -0.074 0.000 2.483 113 V HA 0.259 4.380 4.120 0.002 0.000 0.297 113 V C 0.422 176.501 176.094 -0.024 0.000 1.027 113 V CA -0.747 61.494 62.300 -0.098 0.000 0.855 113 V CB 1.591 33.238 31.823 -0.295 0.000 0.995 113 V HN 0.562 nan 8.190 nan 0.000 0.424 114 S N 3.926 119.637 115.700 0.017 0.000 2.558 114 S HA 0.115 4.586 4.470 0.002 0.000 0.288 114 S C 1.449 176.075 174.600 0.044 0.000 1.318 114 S CA -0.069 58.179 58.200 0.080 0.000 1.056 114 S CB 0.414 63.681 63.200 0.112 0.000 0.853 114 S HN 0.717 nan 8.310 nan 0.000 0.505 115 R N 1.721 122.237 120.500 0.025 0.000 2.152 115 R HA -0.087 4.254 4.340 0.002 0.000 0.232 115 R C 1.334 177.506 176.300 -0.212 0.000 1.117 115 R CA 1.546 57.549 56.100 -0.162 0.000 0.981 115 R CB -0.386 29.556 30.300 -0.596 0.000 0.870 115 R HN 0.804 nan 8.270 nan 0.000 0.451 116 D N 0.275 120.396 120.400 -0.465 0.000 2.378 116 D HA -0.125 4.516 4.640 0.002 0.000 0.227 116 D C 0.649 176.888 176.300 -0.101 0.000 1.012 116 D CA 0.697 54.443 54.000 -0.424 0.000 0.905 116 D CB 0.098 40.527 40.800 -0.618 0.000 0.895 116 D HN 0.192 nan 8.370 nan 0.000 0.532 117 Q N 0.684 120.481 119.800 -0.005 0.000 2.089 117 Q HA 0.246 4.588 4.340 0.002 0.000 0.248 117 Q C 0.720 176.804 176.000 0.140 0.000 0.828 117 Q CA -0.357 55.479 55.803 0.054 0.000 1.102 117 Q CB 0.820 29.590 28.738 0.053 0.000 1.221 117 Q HN 0.508 nan 8.270 nan 0.000 0.455 118 I N -1.527 119.159 120.570 0.194 0.000 2.882 118 I HA 0.382 4.553 4.170 0.002 0.000 0.286 118 I C -0.331 176.006 176.117 0.366 0.000 1.139 118 I CA -0.443 61.081 61.300 0.374 0.000 1.379 118 I CB 0.691 38.975 38.000 0.472 0.000 1.410 118 I HN -0.217 nan 8.210 nan 0.000 0.594 119 K N 3.212 123.913 120.400 0.502 0.000 2.508 119 K HA 0.436 4.757 4.320 0.002 0.000 0.260 119 K C -2.203 174.385 176.600 -0.019 0.000 0.949 119 K CA -1.364 54.948 56.287 0.041 0.000 0.834 119 K CB 1.940 34.302 32.500 -0.230 0.000 1.365 119 K HN 0.199 nan 8.250 nan 0.000 0.437 120 P HA -0.301 nan 4.420 nan 0.000 0.217 120 P C 0.673 177.777 177.300 -0.328 0.000 1.151 120 P CA 1.457 64.312 63.100 -0.408 0.000 0.849 120 P CB 0.150 31.230 31.700 -1.034 0.000 0.787 121 E N -1.023 118.931 120.200 -0.410 0.000 2.265 121 E HA -0.233 4.118 4.350 0.002 0.000 0.196 121 E C 1.205 177.663 176.600 -0.236 0.000 0.996 121 E CA 1.005 57.215 56.400 -0.316 0.000 0.832 121 E CB -1.008 28.494 29.700 -0.330 0.000 0.756 121 E HN 0.429 nan 8.360 nan 0.000 0.491 122 H N -0.754 118.337 119.070 0.034 0.000 2.563 122 H HA 0.039 4.596 4.556 0.002 0.000 0.272 122 H C 0.183 175.240 175.328 -0.451 0.000 1.005 122 H CA 0.600 56.532 56.048 -0.193 0.000 1.171 122 H CB -0.122 29.470 29.762 -0.283 0.000 1.351 122 H HN 0.298 nan 8.280 nan 0.000 0.602 123 F N 0.052 120.249 119.950 0.412 0.000 2.791 123 F HA 0.239 4.767 4.527 0.002 0.000 0.316 123 F C 1.569 177.708 175.800 0.564 0.000 1.134 123 F CA -0.530 57.846 58.000 0.627 0.000 1.222 123 F CB 0.628 40.079 39.000 0.751 0.000 1.034 123 F HN -0.151 nan 8.300 nan 0.000 0.516 124 K N 0.579 121.252 120.400 0.456 0.000 2.057 124 K HA -0.146 4.175 4.320 0.002 0.000 0.207 124 K C 1.156 177.932 176.600 0.293 0.000 1.049 124 K CA 1.627 58.151 56.287 0.395 0.000 0.931 124 K CB -0.421 32.221 32.500 0.238 0.000 0.714 124 K HN 0.475 nan 8.250 nan 0.000 0.440 125 N N -0.007 118.795 118.700 0.170 0.000 2.166 125 N HA -0.157 4.584 4.740 0.002 0.000 0.186 125 N C 1.798 177.377 175.510 0.115 0.000 1.019 125 N CA 0.976 54.051 53.050 0.043 0.000 0.856 125 N CB -0.162 38.217 38.487 -0.180 0.000 0.993 125 N HN 0.284 nan 8.380 nan 0.000 0.426 126 W N 1.108 122.557 121.300 0.248 0.000 2.335 126 W HA -0.147 4.514 4.660 0.002 0.000 0.311 126 W C 2.255 178.907 176.519 0.223 0.000 1.213 126 W CA 0.388 57.886 57.345 0.256 0.000 1.274 126 W CB -0.548 29.094 29.460 0.304 0.000 1.148 126 W HN -0.150 nan 8.180 nan 0.000 0.498 127 V N 0.973 121.131 119.914 0.407 0.000 2.295 127 V HA -0.325 3.797 4.120 0.002 0.000 0.246 127 V C 1.906 178.090 176.094 0.150 0.000 1.049 127 V CA 2.414 64.814 62.300 0.166 0.000 1.024 127 V CB -0.967 30.929 31.823 0.122 0.000 0.648 127 V HN 0.271 nan 8.190 nan 0.000 0.447 128 E N -0.852 119.457 120.200 0.182 0.000 2.085 128 E HA -0.312 4.040 4.350 0.002 0.000 0.194 128 E C 1.977 178.668 176.600 0.153 0.000 0.994 128 E CA 1.779 58.258 56.400 0.132 0.000 0.801 128 E CB -0.418 29.354 29.700 0.119 0.000 0.743 128 E HN 0.785 nan 8.360 nan 0.000 0.453 129 W N 2.003 123.322 121.300 0.031 0.000 2.358 129 W HA -0.114 4.547 4.660 0.002 0.000 0.303 129 W C 2.446 178.985 176.519 0.033 0.000 1.208 129 W CA 1.951 59.312 57.345 0.026 0.000 1.274 129 W CB -0.230 29.242 29.460 0.019 0.000 1.138 129 W HN 0.064 nan 8.180 nan 0.000 0.515 130 A N 0.699 123.586 122.820 0.112 0.000 1.883 130 A HA -0.229 4.092 4.320 0.002 0.000 0.217 130 A C 1.961 179.425 177.584 -0.200 0.000 1.186 130 A CA 2.135 54.089 52.037 -0.137 0.000 0.624 130 A CB -0.883 18.126 19.000 0.015 0.000 0.822 130 A HN 0.359 nan 8.150 nan 0.000 0.444 131 K N -0.529 119.814 120.400 -0.094 0.000 2.020 131 K HA -0.159 4.162 4.320 0.002 0.000 0.212 131 K C 2.238 178.761 176.600 -0.127 0.000 1.050 131 K CA 1.444 57.678 56.287 -0.089 0.000 0.929 131 K CB -0.359 32.118 32.500 -0.038 0.000 0.714 131 K HN 0.450 nan 8.250 nan 0.000 0.443 132 A N 1.175 123.912 122.820 -0.138 0.000 2.019 132 A HA -0.123 4.198 4.320 0.002 0.000 0.219 132 A C 1.447 178.884 177.584 -0.246 0.000 1.164 132 A CA 1.388 53.331 52.037 -0.157 0.000 0.644 132 A CB -0.230 18.693 19.000 -0.127 0.000 0.805 132 A HN 0.311 nan 8.150 nan 0.000 0.449 133 N N -0.335 118.125 118.700 -0.400 0.000 2.230 133 N HA 0.012 4.754 4.740 0.002 0.000 0.202 133 N C -0.584 174.733 175.510 -0.321 0.000 1.119 133 N CA 0.181 52.959 53.050 -0.455 0.000 0.851 133 N CB 0.380 38.356 38.487 -0.852 0.000 0.990 133 N HN 0.296 nan 8.380 nan 0.000 0.497 134 Q N 0.017 119.674 119.800 -0.238 0.000 2.487 134 Q HA -0.158 4.183 4.340 0.002 0.000 0.279 134 Q C -0.618 175.281 176.000 -0.168 0.000 1.228 134 Q CA 0.837 56.542 55.803 -0.165 0.000 0.873 134 Q CB -2.174 26.488 28.738 -0.126 0.000 1.260 134 Q HN 0.476 nan 8.270 nan 0.000 0.471 135 L N -0.725 120.374 121.223 -0.207 0.000 2.334 135 L HA 0.804 5.145 4.340 0.002 0.000 0.273 135 L C 1.158 177.958 176.870 -0.117 0.000 1.013 135 L CA -0.705 54.031 54.840 -0.172 0.000 0.816 135 L CB 1.727 43.651 42.059 -0.225 0.000 1.278 135 L HN 0.159 nan 8.230 nan 0.000 0.431 136 G N 1.746 110.499 108.800 -0.079 0.000 2.476 136 G HA2 0.663 4.624 3.960 0.002 0.000 0.286 136 G HA3 0.663 4.624 3.960 0.002 0.000 0.286 136 G C -0.846 174.012 174.900 -0.070 0.000 1.177 136 G CA -0.495 44.574 45.100 -0.052 0.000 0.870 136 G HN 0.373 nan 8.290 nan 0.000 0.528 137 L N 0.804 121.978 121.223 -0.082 0.000 2.381 137 L HA 0.492 4.833 4.340 0.002 0.000 0.268 137 L C -0.919 175.980 176.870 0.049 0.000 0.997 137 L CA -1.028 53.733 54.840 -0.133 0.000 0.818 137 L CB 2.458 44.187 42.059 -0.551 0.000 1.310 137 L HN 0.397 nan 8.230 nan 0.000 0.416 138 D N 0.846 121.311 120.400 0.108 0.000 2.423 138 D HA 0.617 5.258 4.640 0.002 0.000 0.235 138 D C -1.294 175.236 176.300 0.383 0.000 1.011 138 D CA -0.155 53.970 54.000 0.209 0.000 0.963 138 D CB 3.239 44.107 40.800 0.113 0.000 1.349 138 D HN 0.103 nan 8.370 nan 0.000 0.508 139 F N 0.275 120.290 119.950 0.108 0.000 2.664 139 F HA 0.421 4.950 4.527 0.002 0.000 0.317 139 F C -1.459 174.297 175.800 -0.073 0.000 1.108 139 F CA -0.637 57.393 58.000 0.050 0.000 0.957 139 F CB 1.851 40.853 39.000 0.003 0.000 1.365 139 F HN 0.181 nan 8.300 nan 0.000 0.475 140 N N 3.021 121.050 118.700 -1.118 0.000 2.406 140 N HA 0.280 5.021 4.740 0.002 0.000 0.283 140 N C -3.178 171.744 175.510 -0.979 0.000 1.074 140 N CA -1.342 51.159 53.050 -0.914 0.000 0.916 140 N CB 2.771 40.599 38.487 -1.098 0.000 1.639 140 N HN 0.120 nan 8.380 nan 0.000 0.485 141 P HA 0.079 nan 4.420 nan 0.000 0.271 141 P C -0.502 176.933 177.300 0.226 0.000 1.216 141 P CA -0.004 62.947 63.100 -0.247 0.000 0.776 141 P CB 0.566 32.122 31.700 -0.240 0.000 0.881 142 S N 1.978 118.010 115.700 0.554 0.000 2.434 142 S HA 0.209 4.680 4.470 0.002 0.000 0.318 142 S C 0.133 174.675 174.600 -0.097 0.000 1.062 142 S CA -0.392 57.902 58.200 0.156 0.000 1.116 142 S CB -0.373 62.705 63.200 -0.204 0.000 0.977 142 S HN 0.412 nan 8.310 nan 0.000 0.480 143 C N 4.755 124.004 119.300 -0.085 0.000 2.438 143 C HA 0.575 5.036 4.460 0.002 0.000 0.366 143 C C -0.129 174.612 174.990 -0.415 0.000 1.390 143 C CA -0.801 57.906 59.018 -0.517 0.000 1.725 143 C CB -2.418 25.008 27.740 -0.523 0.000 2.664 143 C HN 0.845 nan 8.230 nan 0.000 0.578 144 F N -3.687 116.139 119.950 -0.206 0.000 2.831 144 F HA 0.632 5.160 4.527 0.002 0.000 0.318 144 F C 0.429 176.260 175.800 0.052 0.000 1.174 144 F CA -1.192 56.749 58.000 -0.098 0.000 0.918 144 F CB -0.131 38.853 39.000 -0.027 0.000 1.364 144 F HN -0.166 nan 8.300 nan 0.000 0.475 145 S N 0.787 116.640 115.700 0.256 0.000 3.550 145 S HA -0.206 4.265 4.470 0.002 0.000 0.372 145 S C -0.680 174.000 174.600 0.134 0.000 0.966 145 S CA 1.259 59.559 58.200 0.166 0.000 1.229 145 S CB -2.158 61.161 63.200 0.198 0.000 0.917 145 S HN 1.143 nan 8.310 nan 0.000 0.496 146 H N -1.078 118.032 119.070 0.067 0.000 2.974 146 H HA 0.287 4.844 4.556 0.002 0.000 0.366 146 H C -2.630 172.761 175.328 0.106 0.000 1.155 146 H CA -1.602 54.509 56.048 0.104 0.000 1.186 146 H CB 1.988 31.924 29.762 0.291 0.000 1.799 146 H HN -0.111 nan 8.280 nan 0.000 0.541 147 P HA -0.119 nan 4.420 nan 0.000 0.216 147 P C 1.418 178.759 177.300 0.067 0.000 1.154 147 P CA 1.187 64.184 63.100 -0.171 0.000 0.865 147 P CB 0.269 31.772 31.700 -0.328 0.000 0.789 148 L N -0.987 120.450 121.223 0.358 0.000 2.627 148 L HA 0.061 4.402 4.340 0.002 0.000 0.233 148 L C 1.670 178.962 176.870 0.703 0.000 1.144 148 L CA 0.948 56.035 54.840 0.412 0.000 0.892 148 L CB -0.742 41.317 42.059 -0.000 0.000 1.039 148 L HN 0.113 nan 8.230 nan 0.000 0.442 149 S N -1.876 114.162 115.700 0.564 0.000 2.603 149 S HA 0.223 4.695 4.470 0.002 0.000 0.232 149 S C 1.816 176.513 174.600 0.161 0.000 1.016 149 S CA 0.225 58.589 58.200 0.273 0.000 0.976 149 S CB 0.586 63.823 63.200 0.063 0.000 0.921 149 S HN 0.195 nan 8.310 nan 0.000 0.516 150 A N 2.190 125.117 122.820 0.178 0.000 2.024 150 A HA -0.087 4.234 4.320 0.002 0.000 0.220 150 A C 1.640 179.289 177.584 0.109 0.000 1.164 150 A CA 1.732 53.836 52.037 0.112 0.000 0.643 150 A CB -0.631 18.419 19.000 0.084 0.000 0.806 150 A HN 0.493 nan 8.150 nan 0.000 0.451 151 D N -1.395 119.114 120.400 0.182 0.000 2.349 151 D HA 0.242 4.883 4.640 0.002 0.000 0.224 151 D C 1.442 177.818 176.300 0.128 0.000 1.029 151 D CA 1.124 55.252 54.000 0.212 0.000 0.879 151 D CB -0.024 41.007 40.800 0.384 0.000 0.906 151 D HN 0.600 nan 8.370 nan 0.000 0.528 152 G N -0.132 108.653 108.800 -0.025 0.000 2.157 152 G HA2 -0.268 3.693 3.960 0.002 0.000 0.248 152 G HA3 -0.268 3.693 3.960 0.002 0.000 0.248 152 G C 0.106 174.535 174.900 -0.785 0.000 0.979 152 G CA -0.118 44.763 45.100 -0.366 0.000 0.650 152 G HN 0.305 nan 8.290 nan 0.000 0.529 153 F N -0.190 119.724 119.950 -0.059 0.000 2.563 153 F HA 0.717 5.245 4.527 0.002 0.000 0.316 153 F C 1.011 176.811 175.800 -0.001 0.000 1.076 153 F CA 0.018 57.958 58.000 -0.101 0.000 0.921 153 F CB 2.254 41.120 39.000 -0.224 0.000 1.209 153 F HN 0.227 nan 8.300 nan 0.000 0.462 154 T N -2.331 112.236 114.554 0.022 0.000 3.236 154 T HA 0.210 4.561 4.350 0.002 0.000 0.146 154 T C 1.250 175.988 174.700 0.064 0.000 0.898 154 T CA -0.242 61.676 62.100 -0.303 0.000 0.882 154 T CB -0.439 67.753 68.868 -1.127 0.000 1.609 154 T HN 0.420 nan 8.240 nan 0.000 0.316 155 L N 2.651 123.841 121.223 -0.054 0.000 2.353 155 L HA 0.076 4.417 4.340 0.002 0.000 0.220 155 L C 2.336 179.261 176.870 0.091 0.000 1.133 155 L CA 1.492 56.383 54.840 0.085 0.000 0.798 155 L CB -0.469 41.599 42.059 0.015 0.000 0.922 155 L HN 0.675 nan 8.230 nan 0.000 0.445 156 S N -3.464 112.287 115.700 0.085 0.000 2.578 156 S HA 0.043 4.514 4.470 0.002 0.000 0.231 156 S C 0.735 175.383 174.600 0.079 0.000 0.994 156 S CA -0.567 57.672 58.200 0.065 0.000 0.956 156 S CB -0.259 62.954 63.200 0.022 0.000 0.870 156 S HN 0.285 nan 8.310 nan 0.000 0.494 157 H N 1.813 120.951 119.070 0.112 0.000 3.001 157 H HA 0.274 4.831 4.556 0.002 0.000 0.334 157 H C 1.444 176.774 175.328 0.003 0.000 1.034 157 H CA 0.968 57.065 56.048 0.080 0.000 1.420 157 H CB 1.266 31.143 29.762 0.193 0.000 1.405 157 H HN 0.362 nan 8.280 nan 0.000 0.593 158 A N 4.250 127.081 122.820 0.019 0.000 2.014 158 A HA -0.091 4.230 4.320 0.002 0.000 0.218 158 A C 1.081 178.789 177.584 0.206 0.000 1.163 158 A CA 0.688 52.759 52.037 0.057 0.000 0.652 158 A CB -0.027 18.921 19.000 -0.088 0.000 0.808 158 A HN 0.790 nan 8.150 nan 0.000 0.449 159 D N 0.273 120.948 120.400 0.459 0.000 2.339 159 D HA 0.040 4.681 4.640 0.002 0.000 0.256 159 D C -0.292 176.066 176.300 0.097 0.000 1.214 159 D CA -0.192 53.913 54.000 0.176 0.000 0.877 159 D CB 0.583 41.409 40.800 0.044 0.000 1.111 159 D HN 0.127 nan 8.370 nan 0.000 0.478 160 D N 2.147 122.589 120.400 0.070 0.000 2.149 160 D HA -0.222 4.419 4.640 0.002 0.000 0.194 160 D C 2.008 178.338 176.300 0.050 0.000 1.001 160 D CA 1.741 55.778 54.000 0.061 0.000 0.849 160 D CB -0.133 40.693 40.800 0.044 0.000 0.939 160 D HN 0.554 nan 8.370 nan 0.000 0.449 161 S N 0.009 115.719 115.700 0.017 0.000 2.371 161 S HA -0.075 4.396 4.470 0.002 0.000 0.224 161 S C 2.261 176.857 174.600 -0.006 0.000 1.029 161 S CA 0.440 58.640 58.200 0.001 0.000 0.978 161 S CB -0.563 62.621 63.200 -0.027 0.000 0.833 161 S HN 0.255 nan 8.310 nan 0.000 0.466 162 I N 1.568 122.100 120.570 -0.064 0.000 2.179 162 I HA -0.137 4.034 4.170 0.002 0.000 0.242 162 I C 3.083 179.294 176.117 0.157 0.000 1.088 162 I CA 1.496 62.750 61.300 -0.077 0.000 1.357 162 I CB -0.362 37.437 38.000 -0.335 0.000 1.051 162 I HN 0.304 nan 8.210 nan 0.000 0.409 163 R N 0.736 121.345 120.500 0.182 0.000 2.094 163 R HA -0.298 4.043 4.340 0.002 0.000 0.239 163 R C 2.390 178.826 176.300 0.226 0.000 1.137 163 R CA 2.119 58.385 56.100 0.276 0.000 0.943 163 R CB -0.270 30.150 30.300 0.200 0.000 0.850 163 R HN 0.210 nan 8.270 nan 0.000 0.433 164 Q N -0.326 119.556 119.800 0.135 0.000 2.096 164 Q HA -0.209 4.132 4.340 0.002 0.000 0.204 164 Q C 1.748 177.798 176.000 0.082 0.000 0.982 164 Q CA 2.123 57.984 55.803 0.096 0.000 0.850 164 Q CB -0.451 28.325 28.738 0.063 0.000 0.901 164 Q HN 0.470 nan 8.270 nan 0.000 0.422 165 F N -1.259 118.610 119.950 -0.136 0.000 2.134 165 F HA -0.163 4.365 4.527 0.002 0.000 0.299 165 F C 1.294 176.920 175.800 -0.290 0.000 1.097 165 F CA 1.621 59.445 58.000 -0.293 0.000 1.264 165 F CB -0.379 38.292 39.000 -0.549 0.000 1.001 165 F HN 0.177 nan 8.300 nan 0.000 0.479 166 W N 0.468 121.835 121.300 0.112 0.000 2.388 166 W HA -0.092 4.569 4.660 0.002 0.000 0.294 166 W C 2.373 178.875 176.519 -0.027 0.000 1.212 166 W CA 0.835 58.181 57.345 0.003 0.000 1.271 166 W CB -0.365 29.158 29.460 0.106 0.000 1.126 166 W HN -0.018 nan 8.180 nan 0.000 0.535 167 I N 0.342 121.034 120.570 0.203 0.000 2.208 167 I HA -0.311 3.861 4.170 0.002 0.000 0.245 167 I C 1.802 177.938 176.117 0.032 0.000 1.097 167 I CA 1.416 62.781 61.300 0.109 0.000 1.363 167 I CB -0.583 37.471 38.000 0.090 0.000 1.051 167 I HN -0.056 nan 8.210 nan 0.000 0.413 168 D N -0.500 119.878 120.400 -0.037 0.000 2.117 168 D HA -0.206 4.435 4.640 0.002 0.000 0.198 168 D C 1.992 178.236 176.300 -0.093 0.000 0.982 168 D CA 1.126 55.079 54.000 -0.079 0.000 0.828 168 D CB -0.544 40.185 40.800 -0.118 0.000 0.967 168 D HN 0.460 nan 8.370 nan 0.000 0.464 169 H N 0.162 119.045 119.070 -0.312 0.000 2.352 169 H HA -0.125 4.432 4.556 0.002 0.000 0.299 169 H C 1.744 177.040 175.328 -0.053 0.000 1.097 169 H CA 1.377 57.270 56.048 -0.258 0.000 1.311 169 H CB 0.093 29.669 29.762 -0.310 0.000 1.377 169 H HN 0.132 nan 8.280 nan 0.000 0.504 170 C N 0.941 120.195 119.300 -0.078 0.000 2.446 170 C HA -0.041 4.420 4.460 0.002 0.000 0.277 170 C C 2.764 177.698 174.990 -0.092 0.000 1.275 170 C CA 0.742 59.682 59.018 -0.131 0.000 1.727 170 C CB -0.642 27.093 27.740 -0.008 0.000 2.010 170 C HN 0.568 nan 8.230 nan 0.000 0.486 171 K N 1.261 121.631 120.400 -0.051 0.000 2.063 171 K HA -0.148 4.173 4.320 0.002 0.000 0.208 171 K C 2.218 178.777 176.600 -0.068 0.000 1.048 171 K CA 1.737 57.997 56.287 -0.045 0.000 0.928 171 K CB -0.309 32.174 32.500 -0.027 0.000 0.713 171 K HN 0.494 nan 8.250 nan 0.000 0.442 172 A N 0.883 123.662 122.820 -0.068 0.000 1.930 172 A HA -0.125 4.196 4.320 0.002 0.000 0.217 172 A C 2.127 179.676 177.584 -0.058 0.000 1.175 172 A CA 1.748 53.755 52.037 -0.049 0.000 0.627 172 A CB -0.428 18.571 19.000 -0.002 0.000 0.815 172 A HN 0.217 nan 8.150 nan 0.000 0.443 173 S N 0.034 115.689 115.700 -0.075 0.000 2.382 173 S HA -0.175 4.296 4.470 0.002 0.000 0.228 173 S C 1.944 176.550 174.600 0.010 0.000 1.027 173 S CA 1.335 59.578 58.200 0.071 0.000 0.991 173 S CB -0.343 62.886 63.200 0.047 0.000 0.823 173 S HN 0.620 nan 8.310 nan 0.000 0.469 174 R N 0.986 121.445 120.500 -0.068 0.000 2.127 174 R HA 0.019 4.360 4.340 0.002 0.000 0.238 174 R C 2.550 178.635 176.300 -0.359 0.000 1.134 174 R CA 1.134 57.112 56.100 -0.203 0.000 0.975 174 R CB -0.194 29.972 30.300 -0.223 0.000 0.865 174 R HN 0.359 nan 8.270 nan 0.000 0.447 175 R N -0.095 120.261 120.500 -0.241 0.000 2.090 175 R HA -0.031 4.310 4.340 0.002 0.000 0.228 175 R C 2.283 178.433 176.300 -0.250 0.000 1.110 175 R CA 0.959 56.933 56.100 -0.209 0.000 0.973 175 R CB -0.178 30.038 30.300 -0.140 0.000 0.869 175 R HN 0.033 nan 8.270 nan 0.000 0.440 176 V N 0.336 120.034 119.914 -0.359 0.000 2.295 176 V HA -0.282 3.840 4.120 0.002 0.000 0.246 176 V C 2.374 177.908 176.094 -0.934 0.000 1.049 176 V CA 2.147 64.051 62.300 -0.659 0.000 1.024 176 V CB -0.508 30.640 31.823 -1.124 0.000 0.648 176 V HN 0.365 nan 8.190 nan 0.000 0.447 177 S N 0.013 115.250 115.700 -0.772 0.000 2.353 177 S HA -0.227 4.244 4.470 0.002 0.000 0.222 177 S C 2.146 176.683 174.600 -0.106 0.000 1.035 177 S CA 1.817 59.756 58.200 -0.435 0.000 1.025 177 S CB -0.420 62.891 63.200 0.185 0.000 0.902 177 S HN 0.623 nan 8.310 nan 0.000 0.440 178 A N 0.212 122.985 122.820 -0.078 0.000 1.933 178 A HA -0.073 4.249 4.320 0.002 0.000 0.218 178 A C 2.023 179.616 177.584 0.015 0.000 1.175 178 A CA 1.793 53.858 52.037 0.047 0.000 0.628 178 A CB -1.217 17.777 19.000 -0.011 0.000 0.814 178 A HN 0.835 nan 8.150 nan 0.000 0.444 179 Y N -0.054 120.138 120.300 -0.181 0.000 2.128 179 Y HA -0.246 4.305 4.550 0.002 0.000 0.284 179 Y C 1.865 177.792 175.900 0.045 0.000 1.154 179 Y CA 1.665 59.694 58.100 -0.119 0.000 1.149 179 Y CB -0.596 37.775 38.460 -0.148 0.000 0.976 179 Y HN 0.256 nan 8.280 nan 0.000 0.505 180 F N 0.684 120.444 119.950 -0.317 0.000 2.095 180 F HA -0.094 4.434 4.527 0.002 0.000 0.298 180 F C 2.779 178.467 175.800 -0.187 0.000 1.104 180 F CA 1.073 58.878 58.000 -0.325 0.000 1.232 180 F CB -1.577 37.324 39.000 -0.165 0.000 0.987 180 F HN 0.189 nan 8.300 nan 0.000 0.475 181 G N -0.441 108.443 108.800 0.141 0.000 2.491 181 G HA2 -0.279 3.683 3.960 0.002 0.000 0.218 181 G HA3 -0.279 3.683 3.960 0.002 0.000 0.218 181 G C 1.622 176.551 174.900 0.050 0.000 1.180 181 G CA 1.029 46.222 45.100 0.155 0.000 0.774 181 G HN 0.364 nan 8.290 nan 0.000 0.562 182 E N 0.006 120.065 120.200 -0.235 0.000 2.049 182 E HA -0.164 4.187 4.350 0.002 0.000 0.198 182 E C 2.798 179.302 176.600 -0.159 0.000 1.007 182 E CA 1.368 57.513 56.400 -0.425 0.000 0.809 182 E CB -0.070 29.366 29.700 -0.439 0.000 0.749 182 E HN 0.367 nan 8.360 nan 0.000 0.450 183 Q N -0.189 119.507 119.800 -0.175 0.000 2.230 183 Q HA -0.062 4.279 4.340 0.002 0.000 0.202 183 Q C 2.176 178.126 176.000 -0.083 0.000 0.963 183 Q CA 0.921 56.639 55.803 -0.141 0.000 0.866 183 Q CB 0.158 28.733 28.738 -0.273 0.000 0.931 183 Q HN 0.381 nan 8.270 nan 0.000 0.452 184 L N -1.401 119.783 121.223 -0.065 0.000 2.556 184 L HA 0.221 4.562 4.340 0.002 0.000 0.226 184 L C 1.135 178.004 176.870 -0.001 0.000 1.089 184 L CA 0.489 55.306 54.840 -0.040 0.000 0.864 184 L CB 0.156 42.184 42.059 -0.052 0.000 1.067 184 L HN 0.320 nan 8.230 nan 0.000 0.477 185 G N 0.638 109.457 108.800 0.032 0.000 2.141 185 G HA2 -0.261 3.700 3.960 0.002 0.000 0.242 185 G HA3 -0.261 3.700 3.960 0.002 0.000 0.242 185 G C 0.289 175.231 174.900 0.070 0.000 0.982 185 G CA 0.404 45.539 45.100 0.058 0.000 0.662 185 G HN 0.325 nan 8.290 nan 0.000 0.527 186 T N 0.824 115.426 114.554 0.079 0.000 3.105 186 T HA 0.623 4.974 4.350 0.002 0.000 0.321 186 T C -3.005 171.758 174.700 0.105 0.000 1.135 186 T CA -0.776 61.373 62.100 0.081 0.000 1.053 186 T CB 2.585 71.486 68.868 0.056 0.000 1.133 186 T HN 0.041 nan 8.240 nan 0.000 0.463 187 P HA 0.218 nan 4.420 nan 0.000 0.268 187 P C -0.521 176.824 177.300 0.075 0.000 1.204 187 P CA -0.096 63.068 63.100 0.106 0.000 0.768 187 P CB 0.656 32.390 31.700 0.057 0.000 0.842 188 S N 2.505 118.270 115.700 0.108 0.000 2.525 188 S HA 0.307 4.778 4.470 0.002 0.000 0.278 188 S C -0.287 174.300 174.600 -0.022 0.000 1.234 188 S CA -0.674 57.599 58.200 0.121 0.000 1.058 188 S CB 0.205 63.579 63.200 0.290 0.000 0.983 188 S HN 0.170 nan 8.310 nan 0.000 0.495 189 V N 6.849 126.718 119.914 -0.075 0.000 2.385 189 V HA 0.346 4.467 4.120 0.002 0.000 0.269 189 V C 0.276 176.322 176.094 -0.081 0.000 1.043 189 V CA -0.372 61.807 62.300 -0.202 0.000 0.906 189 V CB 0.993 32.640 31.823 -0.293 0.000 0.995 189 V HN 0.968 nan 8.190 nan 0.000 0.467 190 M N 6.350 125.872 119.600 -0.131 0.000 2.066 190 M HA 0.363 4.844 4.480 0.002 0.000 0.340 190 M C -0.206 176.074 176.300 -0.035 0.000 1.053 190 M CA -0.167 55.139 55.300 0.010 0.000 0.983 190 M CB 0.469 33.178 32.600 0.182 0.000 1.520 190 M HN 0.758 nan 8.290 nan 0.000 0.428 191 N N 5.591 124.269 118.700 -0.036 0.000 2.479 191 N HA 0.374 5.115 4.740 0.002 0.000 0.285 191 N C -1.533 173.961 175.510 -0.027 0.000 1.075 191 N CA -0.261 52.769 53.050 -0.032 0.000 0.967 191 N CB 1.005 39.505 38.487 0.020 0.000 1.137 191 N HN 0.715 nan 8.380 nan 0.000 0.472 192 I N 3.359 123.911 120.570 -0.030 0.000 2.354 192 I HA 0.276 4.447 4.170 0.002 0.000 0.286 192 I C -1.088 175.034 176.117 0.008 0.000 1.007 192 I CA -0.705 60.584 61.300 -0.019 0.000 1.167 192 I CB 0.975 38.943 38.000 -0.053 0.000 1.320 192 I HN 0.517 nan 8.210 nan 0.000 0.458 193 W N 9.628 130.900 121.300 -0.045 0.000 2.683 193 W HA 0.739 5.400 4.660 0.002 0.000 0.329 193 W C -1.332 175.185 176.519 -0.003 0.000 1.037 193 W CA -0.827 56.508 57.345 -0.016 0.000 1.232 193 W CB 1.214 30.683 29.460 0.016 0.000 1.390 193 W HN 0.320 nan 8.180 nan 0.000 0.465 194 I N 4.798 124.550 120.570 -1.365 0.000 2.934 194 I HA 0.653 4.825 4.170 0.002 0.000 0.306 194 I C -2.045 172.978 176.117 -1.824 0.000 1.110 194 I CA -2.756 57.759 61.300 -1.308 0.000 1.019 194 I CB 2.937 40.538 38.000 -0.664 0.000 1.227 194 I HN 0.234 nan 8.210 nan 0.000 0.434 195 P HA 0.068 nan 4.420 nan 0.000 0.235 195 P C -0.367 176.585 177.300 -0.580 0.000 1.177 195 P CA 0.281 62.864 63.100 -0.860 0.000 0.785 195 P CB -0.175 31.251 31.700 -0.457 0.000 0.885 196 D N 0.998 121.033 120.400 -0.609 0.000 2.772 196 D HA 0.259 4.900 4.640 0.002 0.000 0.227 196 D C 1.255 177.191 176.300 -0.606 0.000 1.114 196 D CA 1.542 55.170 54.000 -0.619 0.000 0.832 196 D CB -0.170 40.394 40.800 -0.393 0.000 1.154 196 D HN 0.251 nan 8.370 nan 0.000 0.514 197 G N 0.721 109.078 108.800 -0.738 0.000 2.427 197 G HA2 0.482 4.443 3.960 0.002 0.000 0.306 197 G HA3 0.482 4.443 3.960 0.002 0.000 0.306 197 G C -1.574 173.174 174.900 -0.253 0.000 1.280 197 G CA -0.846 43.966 45.100 -0.479 0.000 0.837 197 G HN 0.237 nan 8.290 nan 0.000 0.482 198 M N 0.536 120.171 119.600 0.058 0.000 2.393 198 M HA 0.373 4.854 4.480 0.002 0.000 0.299 198 M C 0.914 177.267 176.300 0.088 0.000 1.103 198 M CA -0.746 54.640 55.300 0.143 0.000 0.910 198 M CB 2.179 34.952 32.600 0.289 0.000 1.659 198 M HN 0.861 nan 8.290 nan 0.000 0.445 199 K N 1.184 121.615 120.400 0.053 0.000 2.097 199 K HA -0.082 4.239 4.320 0.002 0.000 0.205 199 K C 0.294 176.922 176.600 0.048 0.000 1.050 199 K CA 1.568 57.881 56.287 0.043 0.000 0.938 199 K CB 0.429 32.944 32.500 0.026 0.000 0.718 199 K HN 0.592 nan 8.250 nan 0.000 0.442 200 D N -0.839 119.591 120.400 0.050 0.000 2.689 200 D HA 0.204 4.845 4.640 0.002 0.000 0.255 200 D C -0.497 175.821 176.300 0.031 0.000 1.113 200 D CA -0.913 53.106 54.000 0.032 0.000 1.115 200 D CB 0.985 41.797 40.800 0.019 0.000 1.334 200 D HN -0.093 nan 8.370 nan 0.000 0.621 201 I N 1.455 122.031 120.570 0.010 0.000 2.919 201 I HA -0.044 4.127 4.170 0.002 0.000 0.299 201 I C 0.605 176.709 176.117 -0.021 0.000 1.221 201 I CA 0.970 62.266 61.300 -0.007 0.000 1.424 201 I CB -1.363 36.630 38.000 -0.013 0.000 1.358 201 I HN 0.110 nan 8.210 nan 0.000 0.551 202 T N 6.559 121.078 114.554 -0.058 0.000 2.824 202 T HA 0.414 4.765 4.350 0.002 0.000 0.280 202 T C 1.385 176.002 174.700 -0.138 0.000 0.995 202 T CA -0.578 61.453 62.100 -0.114 0.000 1.009 202 T CB 2.531 71.248 68.868 -0.251 0.000 0.955 202 T HN 0.357 nan 8.240 nan 0.000 0.452 203 V N 0.915 120.756 119.914 -0.121 0.000 2.500 203 V HA 0.088 4.209 4.120 0.002 0.000 0.243 203 V C 0.765 176.776 176.094 -0.138 0.000 1.039 203 V CA 0.930 63.166 62.300 -0.107 0.000 1.053 203 V CB -0.044 31.734 31.823 -0.076 0.000 0.695 203 V HN 0.783 nan 8.190 nan 0.000 0.463 204 D N -0.383 119.915 120.400 -0.170 0.000 2.464 204 D HA 0.297 4.938 4.640 0.002 0.000 0.243 204 D C 0.973 177.115 176.300 -0.265 0.000 1.104 204 D CA -0.271 53.627 54.000 -0.170 0.000 0.883 204 D CB 1.100 41.831 40.800 -0.116 0.000 1.050 204 D HN 0.044 nan 8.370 nan 0.000 0.524 205 R N 2.018 122.317 120.500 -0.334 0.000 2.246 205 R HA 0.047 4.388 4.340 0.002 0.000 0.199 205 R C 1.773 178.043 176.300 -0.050 0.000 0.984 205 R CA 0.141 55.950 56.100 -0.485 0.000 1.015 205 R CB 0.299 30.348 30.300 -0.419 0.000 0.930 205 R HN 0.324 nan 8.270 nan 0.000 0.475 206 L N 0.690 121.887 121.223 -0.044 0.000 1.988 206 L HA -0.044 4.297 4.340 0.002 0.000 0.207 206 L C 2.229 179.115 176.870 0.027 0.000 1.071 206 L CA 2.037 56.887 54.840 0.017 0.000 0.744 206 L CB -0.685 41.379 42.059 0.009 0.000 0.893 206 L HN 0.090 nan 8.230 nan 0.000 0.433 207 A N 0.180 122.996 122.820 -0.007 0.000 1.892 207 A HA -0.145 4.176 4.320 0.002 0.000 0.218 207 A C 0.024 177.603 177.584 -0.010 0.000 1.188 207 A CA 2.185 54.214 52.037 -0.013 0.000 0.631 207 A CB -2.250 16.723 19.000 -0.045 0.000 0.822 207 A HN 0.500 nan 8.150 nan 0.000 0.447 208 P HA -0.111 nan 4.420 nan 0.000 0.218 208 P C 1.434 178.712 177.300 -0.036 0.000 1.149 208 P CA 1.181 64.276 63.100 -0.008 0.000 0.817 208 P CB -0.135 31.618 31.700 0.089 0.000 0.785 209 R N -0.325 120.168 120.500 -0.012 0.000 2.066 209 R HA -0.082 4.259 4.340 0.002 0.000 0.232 209 R C 2.535 178.890 176.300 0.092 0.000 1.131 209 R CA 1.302 57.354 56.100 -0.080 0.000 0.955 209 R CB -0.640 29.680 30.300 0.034 0.000 0.851 209 R HN 0.294 nan 8.270 nan 0.000 0.432 210 Q N 0.139 119.999 119.800 0.101 0.000 2.096 210 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 210 Q C 2.168 178.226 176.000 0.098 0.000 0.982 210 Q CA 1.452 57.325 55.803 0.115 0.000 0.850 210 Q CB -0.035 28.746 28.738 0.072 0.000 0.901 210 Q HN 0.292 nan 8.270 nan 0.000 0.422 211 R N 0.033 120.566 120.500 0.054 0.000 2.092 211 R HA -0.132 4.210 4.340 0.002 0.000 0.231 211 R C 2.296 178.629 176.300 0.055 0.000 1.119 211 R CA 0.896 57.026 56.100 0.050 0.000 0.970 211 R CB -0.340 29.976 30.300 0.026 0.000 0.864 211 R HN 0.180 nan 8.270 nan 0.000 0.440 212 L N 1.124 122.350 121.223 0.006 0.000 2.046 212 L HA -0.134 4.207 4.340 0.002 0.000 0.208 212 L C 2.024 178.967 176.870 0.121 0.000 1.077 212 L CA 1.462 56.285 54.840 -0.028 0.000 0.747 212 L CB -0.646 41.224 42.059 -0.314 0.000 0.896 212 L HN 0.107 nan 8.230 nan 0.000 0.432 213 L N 0.324 121.716 121.223 0.282 0.000 1.989 213 L HA -0.142 4.199 4.340 0.002 0.000 0.211 213 L C 2.527 179.543 176.870 0.243 0.000 1.071 213 L CA 2.331 57.381 54.840 0.351 0.000 0.749 213 L CB -1.500 40.770 42.059 0.352 0.000 0.890 213 L HN 0.315 nan 8.230 nan 0.000 0.431 214 A N -0.652 122.274 122.820 0.176 0.000 1.933 214 A HA -0.065 4.256 4.320 0.002 0.000 0.218 214 A C 2.435 180.094 177.584 0.125 0.000 1.175 214 A CA 1.890 54.011 52.037 0.140 0.000 0.628 214 A CB -1.130 17.933 19.000 0.106 0.000 0.814 214 A HN 0.612 nan 8.150 nan 0.000 0.444 215 A N -0.354 122.531 122.820 0.108 0.000 1.930 215 A HA 0.011 4.332 4.320 0.002 0.000 0.217 215 A C 2.141 179.779 177.584 0.091 0.000 1.175 215 A CA 1.412 53.506 52.037 0.095 0.000 0.627 215 A CB -0.530 18.523 19.000 0.089 0.000 0.815 215 A HN 0.467 nan 8.150 nan 0.000 0.443 216 L N -0.670 120.595 121.223 0.070 0.000 2.093 216 L HA -0.152 4.189 4.340 0.002 0.000 0.208 216 L C 2.005 178.992 176.870 0.195 0.000 1.085 216 L CA 1.188 56.049 54.840 0.034 0.000 0.755 216 L CB -0.552 41.306 42.059 -0.334 0.000 0.904 216 L HN 0.257 nan 8.230 nan 0.000 0.435 217 D N -0.076 120.480 120.400 0.260 0.000 2.117 217 D HA -0.225 4.417 4.640 0.002 0.000 0.197 217 D C 2.045 178.439 176.300 0.156 0.000 0.987 217 D CA 1.147 55.300 54.000 0.256 0.000 0.829 217 D CB 0.071 40.999 40.800 0.212 0.000 0.961 217 D HN 0.353 nan 8.370 nan 0.000 0.460 218 E N 0.258 120.531 120.200 0.122 0.000 2.072 218 E HA -0.124 4.227 4.350 0.002 0.000 0.191 218 E C 2.029 178.677 176.600 0.080 0.000 0.985 218 E CA 0.609 57.062 56.400 0.088 0.000 0.801 218 E CB 0.149 29.895 29.700 0.077 0.000 0.750 218 E HN -0.023 nan 8.360 nan 0.000 0.452 219 V N 1.778 121.744 119.914 0.087 0.000 2.469 219 V HA -0.242 3.879 4.120 0.002 0.000 0.251 219 V C 2.229 178.369 176.094 0.076 0.000 1.064 219 V CA 1.962 64.305 62.300 0.071 0.000 1.066 219 V CB -0.552 31.312 31.823 0.069 0.000 0.667 219 V HN 0.494 nan 8.190 nan 0.000 0.461 220 I N -1.488 119.148 120.570 0.110 0.000 3.928 220 I HA 0.148 4.319 4.170 0.002 0.000 0.335 220 I C 2.119 178.288 176.117 0.088 0.000 1.325 220 I CA 0.682 62.051 61.300 0.114 0.000 1.107 220 I CB -0.119 37.982 38.000 0.168 0.000 1.014 220 I HN 0.200 nan 8.210 nan 0.000 0.400 221 S N 0.523 116.267 115.700 0.073 0.000 2.419 221 S HA -0.195 4.276 4.470 0.002 0.000 0.235 221 S C 1.017 175.640 174.600 0.038 0.000 1.019 221 S CA 0.665 58.898 58.200 0.056 0.000 0.982 221 S CB -0.537 62.694 63.200 0.052 0.000 0.789 221 S HN 0.726 nan 8.310 nan 0.000 0.490 222 E N 1.618 121.834 120.200 0.027 0.000 2.129 222 E HA 0.211 4.562 4.350 0.002 0.000 0.283 222 E C -1.021 175.586 176.600 0.013 0.000 1.080 222 E CA -0.483 55.923 56.400 0.011 0.000 0.867 222 E CB 0.348 30.041 29.700 -0.011 0.000 1.056 222 E HN 0.068 nan 8.360 nan 0.000 0.404 223 K N 4.199 124.611 120.400 0.019 0.000 2.378 223 K HA 0.232 4.553 4.320 0.002 0.000 0.288 223 K C -0.567 176.047 176.600 0.024 0.000 1.057 223 K CA 0.149 56.453 56.287 0.028 0.000 0.971 223 K CB 0.383 32.900 32.500 0.030 0.000 0.975 223 K HN 0.435 nan 8.250 nan 0.000 0.475 224 L N 1.814 123.059 121.223 0.038 0.000 2.304 224 L HA 0.429 4.770 4.340 0.002 0.000 0.268 224 L C 0.325 177.241 176.870 0.076 0.000 1.010 224 L CA -1.355 53.510 54.840 0.042 0.000 0.813 224 L CB 1.013 43.055 42.059 -0.028 0.000 1.315 224 L HN 0.514 nan 8.230 nan 0.000 0.445 225 N N 2.006 120.764 118.700 0.095 0.000 2.431 225 N HA 0.100 4.841 4.740 0.002 0.000 0.265 225 N C -1.838 173.654 175.510 -0.030 0.000 1.184 225 N CA -1.644 51.406 53.050 -0.000 0.000 0.943 225 N CB 1.216 39.640 38.487 -0.106 0.000 1.080 225 N HN 0.268 nan 8.380 nan 0.000 0.477 226 P HA -0.083 nan 4.420 nan 0.000 0.222 226 P C 0.554 177.812 177.300 -0.070 0.000 1.147 226 P CA 0.815 63.907 63.100 -0.015 0.000 0.790 226 P CB 0.150 31.843 31.700 -0.012 0.000 0.780 227 A N -1.217 121.477 122.820 -0.209 0.000 2.167 227 A HA -0.107 4.215 4.320 0.002 0.000 0.214 227 A C 1.512 178.978 177.584 -0.195 0.000 1.151 227 A CA 1.046 52.941 52.037 -0.236 0.000 0.735 227 A CB -1.245 17.536 19.000 -0.365 0.000 0.802 227 A HN 0.323 nan 8.150 nan 0.000 0.467 228 H N -3.692 115.427 119.070 0.081 0.000 3.058 228 H HA 0.252 4.809 4.556 0.002 0.000 0.258 228 H C 0.108 175.522 175.328 0.143 0.000 1.015 228 H CA 0.353 56.459 56.048 0.096 0.000 1.210 228 H CB 0.461 30.279 29.762 0.095 0.000 1.481 228 H HN 0.671 nan 8.280 nan 0.000 0.492 229 H N -0.251 118.884 119.070 0.109 0.000 2.996 229 H HA 0.511 5.068 4.556 0.002 0.000 0.368 229 H C -1.814 173.525 175.328 0.019 0.000 1.185 229 H CA -0.743 55.343 56.048 0.063 0.000 1.160 229 H CB 1.437 31.238 29.762 0.066 0.000 1.820 229 H HN -0.011 nan 8.280 nan 0.000 0.547 230 I N 3.225 123.339 120.570 -0.760 0.000 2.619 230 I HA 0.217 4.388 4.170 0.002 0.000 0.292 230 I C -1.007 174.745 176.117 -0.608 0.000 1.100 230 I CA -0.874 60.117 61.300 -0.514 0.000 1.043 230 I CB 2.118 39.930 38.000 -0.313 0.000 1.239 230 I HN 0.589 nan 8.210 nan 0.000 0.420 231 D N 5.521 125.763 120.400 -0.263 0.000 2.232 231 D HA 0.591 5.232 4.640 0.002 0.000 0.242 231 D C -0.504 175.759 176.300 -0.061 0.000 1.093 231 D CA -0.035 53.910 54.000 -0.092 0.000 0.845 231 D CB 2.220 43.071 40.800 0.085 0.000 1.124 231 D HN 0.548 nan 8.370 nan 0.000 0.467 232 A N 1.604 124.384 122.820 -0.066 0.000 2.374 232 A HA 0.658 4.979 4.320 0.002 0.000 0.317 232 A C -0.406 177.121 177.584 -0.094 0.000 1.094 232 A CA -0.753 51.245 52.037 -0.065 0.000 0.765 232 A CB 1.497 20.443 19.000 -0.090 0.000 1.268 232 A HN 0.358 nan 8.150 nan 0.000 0.438 233 V N -0.440 119.382 119.914 -0.152 0.000 2.495 233 V HA 0.748 4.869 4.120 0.002 0.000 0.298 233 V C -0.388 175.394 176.094 -0.519 0.000 1.031 233 V CA -0.581 61.468 62.300 -0.420 0.000 0.871 233 V CB 1.443 32.945 31.823 -0.535 0.000 0.988 233 V HN 0.951 nan 8.190 nan 0.000 0.432 234 E N 3.496 123.385 120.200 -0.519 0.000 2.114 234 E HA 0.502 4.853 4.350 0.002 0.000 0.266 234 E C 0.191 176.847 176.600 0.093 0.000 0.896 234 E CA -0.358 55.951 56.400 -0.152 0.000 0.750 234 E CB 1.462 31.206 29.700 0.073 0.000 1.121 234 E HN 1.089 nan 8.360 nan 0.000 0.413 235 S N 4.277 120.149 115.700 0.286 0.000 2.600 235 S HA 0.335 4.806 4.470 0.002 0.000 0.265 235 S C -0.111 174.654 174.600 0.274 0.000 1.325 235 S CA -0.531 57.962 58.200 0.489 0.000 1.002 235 S CB 1.259 64.707 63.200 0.413 0.000 0.921 235 S HN 0.550 nan 8.310 nan 0.000 0.554 236 K N 0.352 120.793 120.400 0.068 0.000 2.562 236 K HA 0.355 4.676 4.320 0.002 0.000 0.267 236 K C -0.164 176.285 176.600 -0.250 0.000 0.938 236 K CA -0.760 55.395 56.287 -0.221 0.000 0.840 236 K CB 1.584 33.928 32.500 -0.260 0.000 1.390 236 K HN 0.541 nan 8.250 nan 0.000 0.428 237 L N 3.968 124.994 121.223 -0.329 0.000 2.145 237 L HA 0.363 4.704 4.340 0.002 0.000 0.201 237 L C -0.178 176.722 176.870 0.049 0.000 1.075 237 L CA 1.314 56.056 54.840 -0.163 0.000 0.773 237 L CB 0.076 41.997 42.059 -0.231 0.000 0.936 237 L HN 0.634 nan 8.230 nan 0.000 0.451 238 F N -2.351 117.490 119.950 -0.182 0.000 2.773 238 F HA 0.731 5.259 4.527 0.002 0.000 0.314 238 F C -0.501 175.265 175.800 -0.057 0.000 1.160 238 F CA -0.546 57.393 58.000 -0.103 0.000 0.920 238 F CB 0.331 39.294 39.000 -0.061 0.000 1.323 238 F HN -0.067 nan 8.300 nan 0.000 0.457 239 G N 1.233 109.960 108.800 -0.121 0.000 2.672 239 G HA2 0.594 4.555 3.960 0.002 0.000 0.292 239 G HA3 0.594 4.555 3.960 0.002 0.000 0.292 239 G C -1.484 173.469 174.900 0.089 0.000 1.375 239 G CA -1.195 43.808 45.100 -0.163 0.000 0.890 239 G HN 0.738 nan 8.290 nan 0.000 0.476 240 I N 1.304 121.922 120.570 0.081 0.000 2.668 240 I HA 0.236 4.407 4.170 0.002 0.000 0.285 240 I C 1.591 177.731 176.117 0.037 0.000 1.168 240 I CA 1.671 63.001 61.300 0.050 0.000 1.424 240 I CB 0.036 38.004 38.000 -0.054 0.000 1.377 240 I HN 1.249 nan 8.210 nan 0.000 0.560 241 G N 5.064 113.884 108.800 0.033 0.000 2.159 241 G HA2 -0.160 3.802 3.960 0.002 0.000 0.256 241 G HA3 -0.160 3.802 3.960 0.002 0.000 0.256 241 G C 0.460 175.366 174.900 0.010 0.000 0.977 241 G CA 0.251 45.359 45.100 0.014 0.000 0.652 241 G HN 1.223 nan 8.290 nan 0.000 0.531 242 A N -0.819 122.026 122.820 0.041 0.000 2.958 242 A HA 0.665 4.986 4.320 0.002 0.000 0.214 242 A C 0.847 178.490 177.584 0.099 0.000 0.902 242 A CA 0.954 53.001 52.037 0.017 0.000 1.136 242 A CB 0.220 19.186 19.000 -0.057 0.000 1.250 242 A HN 0.205 nan 8.150 nan 0.000 0.497 243 E N 0.065 120.343 120.200 0.130 0.000 2.153 243 E HA -0.092 4.259 4.350 0.002 0.000 0.194 243 E C 1.798 178.455 176.600 0.096 0.000 0.988 243 E CA 1.863 58.361 56.400 0.162 0.000 0.811 243 E CB 0.027 29.760 29.700 0.056 0.000 0.746 243 E HN 0.495 nan 8.360 nan 0.000 0.466 244 S N -0.903 114.852 115.700 0.092 0.000 2.478 244 S HA 0.062 4.533 4.470 0.002 0.000 0.222 244 S C -0.285 174.427 174.600 0.186 0.000 1.008 244 S CA 0.156 58.416 58.200 0.099 0.000 0.928 244 S CB 0.137 63.385 63.200 0.080 0.000 0.781 244 S HN 0.339 nan 8.310 nan 0.000 0.518 245 Y N 0.782 121.091 120.300 0.015 0.000 2.480 245 Y HA 0.459 5.010 4.550 0.002 0.000 0.329 245 Y C -1.748 174.140 175.900 -0.020 0.000 1.127 245 Y CA -0.850 57.252 58.100 0.005 0.000 1.037 245 Y CB 0.990 39.456 38.460 0.009 0.000 1.320 245 Y HN -0.220 nan 8.280 nan 0.000 0.446 246 T N 5.698 119.955 114.554 -0.495 0.000 2.840 246 T HA 0.337 4.688 4.350 0.002 0.000 0.287 246 T C 0.714 174.850 174.700 -0.940 0.000 0.991 246 T CA -0.511 61.208 62.100 -0.634 0.000 0.964 246 T CB 1.559 70.253 68.868 -0.291 0.000 0.954 246 T HN 0.592 nan 8.240 nan 0.000 0.438 247 V N 2.595 121.875 119.914 -1.058 0.000 2.231 247 V HA -0.059 4.062 4.120 0.002 0.000 0.248 247 V C 1.994 177.635 176.094 -0.755 0.000 1.054 247 V CA 1.950 63.761 62.300 -0.813 0.000 1.015 247 V CB -0.781 30.716 31.823 -0.543 0.000 0.638 247 V HN 1.011 nan 8.190 nan 0.000 0.444 248 G N 1.643 110.009 108.800 -0.724 0.000 2.985 248 G HA2 0.348 4.309 3.960 0.002 0.000 0.282 248 G HA3 0.348 4.309 3.960 0.002 0.000 0.282 248 G C 0.324 175.023 174.900 -0.335 0.000 0.791 248 G CA 0.508 45.112 45.100 -0.827 0.000 1.934 248 G HN 0.612 nan 8.290 nan 0.000 0.563 249 S N 1.330 116.897 115.700 -0.222 0.000 2.681 249 S HA 0.196 4.667 4.470 0.002 0.000 0.270 249 S C 1.543 176.236 174.600 0.155 0.000 1.209 249 S CA -0.397 57.799 58.200 -0.006 0.000 0.988 249 S CB 1.318 64.541 63.200 0.037 0.000 1.006 249 S HN 0.341 nan 8.310 nan 0.000 0.558 250 N N 1.171 119.980 118.700 0.182 0.000 2.018 250 N HA -0.201 4.540 4.740 0.002 0.000 0.196 250 N C 1.376 177.049 175.510 0.272 0.000 1.043 250 N CA 2.309 55.536 53.050 0.295 0.000 0.856 250 N CB -0.897 37.813 38.487 0.372 0.000 1.042 250 N HN 0.730 nan 8.380 nan 0.000 0.423 251 E N -0.531 119.797 120.200 0.212 0.000 2.110 251 E HA -0.075 4.276 4.350 0.002 0.000 0.193 251 E C 1.708 178.387 176.600 0.131 0.000 0.988 251 E CA 0.687 57.179 56.400 0.154 0.000 0.804 251 E CB -0.563 29.213 29.700 0.127 0.000 0.745 251 E HN 0.481 nan 8.360 nan 0.000 0.458 252 F N -0.127 119.825 119.950 0.003 0.000 2.069 252 F HA -0.278 4.251 4.527 0.002 0.000 0.298 252 F C 1.696 177.508 175.800 0.020 0.000 1.113 252 F CA 1.529 59.484 58.000 -0.076 0.000 1.214 252 F CB -0.257 38.560 39.000 -0.304 0.000 0.978 252 F HN 0.035 nan 8.300 nan 0.000 0.474 253 Y N -0.635 119.794 120.300 0.215 0.000 2.373 253 Y HA -0.154 4.397 4.550 0.002 0.000 0.293 253 Y C 2.325 178.284 175.900 0.098 0.000 1.129 253 Y CA 1.305 59.502 58.100 0.162 0.000 1.226 253 Y CB -0.952 37.653 38.460 0.242 0.000 1.000 253 Y HN 0.229 nan 8.280 nan 0.000 0.549 254 M N -0.008 119.732 119.600 0.234 0.000 2.099 254 M HA -0.006 4.476 4.480 0.002 0.000 0.262 254 M C 2.311 178.636 176.300 0.041 0.000 1.067 254 M CA 2.167 57.547 55.300 0.133 0.000 1.124 254 M CB -1.006 31.655 32.600 0.101 0.000 1.353 254 M HN 0.140 nan 8.290 nan 0.000 0.410 255 G N -1.326 107.466 108.800 -0.015 0.000 2.421 255 G HA2 -0.287 3.674 3.960 0.002 0.000 0.216 255 G HA3 -0.287 3.674 3.960 0.002 0.000 0.216 255 G C 1.481 176.318 174.900 -0.105 0.000 1.171 255 G CA 1.053 46.099 45.100 -0.090 0.000 0.775 255 G HN 0.562 nan 8.290 nan 0.000 0.543 256 Y N 1.879 122.044 120.300 -0.225 0.000 2.097 256 Y HA -0.057 4.494 4.550 0.002 0.000 0.282 256 Y C 3.040 178.924 175.900 -0.026 0.000 1.152 256 Y CA 1.770 59.773 58.100 -0.162 0.000 1.136 256 Y CB -0.442 37.922 38.460 -0.159 0.000 0.975 256 Y HN 0.249 nan 8.280 nan 0.000 0.498 257 A N -1.058 121.849 122.820 0.145 0.000 1.940 257 A HA -0.220 4.101 4.320 0.002 0.000 0.219 257 A C 2.232 179.810 177.584 -0.010 0.000 1.176 257 A CA 2.374 54.461 52.037 0.083 0.000 0.631 257 A CB -1.321 17.756 19.000 0.128 0.000 0.814 257 A HN 0.526 nan 8.150 nan 0.000 0.446 258 T N 0.231 114.776 114.554 -0.015 0.000 2.777 258 T HA -0.124 4.227 4.350 0.002 0.000 0.266 258 T C 2.387 177.049 174.700 -0.064 0.000 1.040 258 T CA 1.967 64.063 62.100 -0.007 0.000 1.141 258 T CB -0.369 68.478 68.868 -0.035 0.000 0.868 258 T HN 0.808 nan 8.240 nan 0.000 0.444 259 S N 1.097 116.709 115.700 -0.147 0.000 2.406 259 S HA 0.021 4.493 4.470 0.002 0.000 0.228 259 S C 1.880 176.345 174.600 -0.225 0.000 1.020 259 S CA 0.599 58.690 58.200 -0.182 0.000 0.965 259 S CB -0.136 62.950 63.200 -0.190 0.000 0.798 259 S HN 0.205 nan 8.310 nan 0.000 0.488 260 R N 0.582 120.879 120.500 -0.338 0.000 2.397 260 R HA 0.360 4.702 4.340 0.002 0.000 0.241 260 R C -0.067 176.152 176.300 -0.136 0.000 0.914 260 R CA 0.027 55.948 56.100 -0.299 0.000 1.071 260 R CB -0.199 29.747 30.300 -0.590 0.000 1.116 260 R HN 0.244 nan 8.270 nan 0.000 0.524 261 Q N 0.334 120.078 119.800 -0.094 0.000 2.451 261 Q HA -0.173 4.168 4.340 0.002 0.000 0.305 261 Q C -0.254 175.747 176.000 0.001 0.000 1.345 261 Q CA 1.570 57.358 55.803 -0.027 0.000 0.854 261 Q CB -2.382 26.348 28.738 -0.013 0.000 1.162 261 Q HN 0.563 nan 8.270 nan 0.000 0.440 262 T N -3.553 111.010 114.554 0.016 0.000 2.884 262 T HA 0.791 5.142 4.350 0.002 0.000 0.277 262 T C 0.503 175.231 174.700 0.047 0.000 0.976 262 T CA -0.294 61.838 62.100 0.054 0.000 0.956 262 T CB 1.875 70.820 68.868 0.127 0.000 1.113 262 T HN 0.398 nan 8.240 nan 0.000 0.554 263 A N 0.215 123.053 122.820 0.029 0.000 2.304 263 A HA 0.648 4.969 4.320 0.002 0.000 0.271 263 A C -0.493 177.108 177.584 0.030 0.000 1.091 263 A CA -0.732 51.322 52.037 0.028 0.000 0.812 263 A CB 0.078 19.078 19.000 0.000 0.000 1.056 263 A HN 0.836 nan 8.150 nan 0.000 0.489 264 L N 1.387 122.632 121.223 0.037 0.000 2.322 264 L HA 0.538 4.879 4.340 0.002 0.000 0.281 264 L C -0.429 176.440 176.870 -0.002 0.000 1.014 264 L CA -0.313 54.547 54.840 0.033 0.000 0.815 264 L CB 1.225 43.331 42.059 0.077 0.000 1.247 264 L HN 0.750 nan 8.230 nan 0.000 0.421 265 C N 6.735 126.002 119.300 -0.054 0.000 2.285 265 C HA 0.593 5.054 4.460 0.002 0.000 0.335 265 C C -0.268 174.695 174.990 -0.045 0.000 1.267 265 C CA -0.836 58.109 59.018 -0.121 0.000 1.762 265 C CB -0.915 26.674 27.740 -0.250 0.000 2.365 265 C HN 0.759 nan 8.230 nan 0.000 0.527 266 L N 6.503 127.705 121.223 -0.035 0.000 2.298 266 L HA 0.440 4.781 4.340 0.002 0.000 0.284 266 L C -0.093 176.793 176.870 0.026 0.000 1.013 266 L CA -0.023 54.868 54.840 0.085 0.000 0.824 266 L CB 1.052 43.136 42.059 0.043 0.000 1.221 266 L HN 0.655 nan 8.230 nan 0.000 0.418 267 D N 2.519 122.971 120.400 0.087 0.000 2.303 267 D HA 0.285 4.926 4.640 0.002 0.000 0.236 267 D C 0.701 177.068 176.300 0.111 0.000 1.068 267 D CA -0.255 53.691 54.000 -0.090 0.000 0.830 267 D CB 2.373 42.734 40.800 -0.732 0.000 1.109 267 D HN 0.625 nan 8.370 nan 0.000 0.496 268 A N 2.993 125.847 122.820 0.057 0.000 2.076 268 A HA -0.039 4.282 4.320 0.002 0.000 0.220 268 A C 1.747 179.399 177.584 0.114 0.000 1.160 268 A CA 1.542 53.624 52.037 0.076 0.000 0.653 268 A CB -0.166 18.836 19.000 0.003 0.000 0.801 268 A HN 0.606 nan 8.150 nan 0.000 0.455 269 G N -2.773 106.060 108.800 0.055 0.000 3.088 269 G HA2 0.135 4.096 3.960 0.002 0.000 0.217 269 G HA3 0.135 4.096 3.960 0.002 0.000 0.217 269 G C 0.762 175.797 174.900 0.225 0.000 1.159 269 G CA 0.078 45.219 45.100 0.069 0.000 0.760 269 G HN 0.777 nan 8.290 nan 0.000 0.550 270 H N -0.923 118.174 119.070 0.045 0.000 2.507 270 H HA 0.347 4.904 4.556 0.002 0.000 0.294 270 H C -0.286 174.714 175.328 -0.547 0.000 1.064 270 H CA -0.488 55.416 56.048 -0.240 0.000 1.138 270 H CB 0.386 29.935 29.762 -0.355 0.000 1.515 270 H HN 0.233 nan 8.280 nan 0.000 0.547 271 F N -1.038 118.993 119.950 0.135 0.000 2.697 271 F HA 0.271 4.799 4.527 0.002 0.000 0.386 271 F C 0.696 176.547 175.800 0.084 0.000 1.154 271 F CA -1.043 57.023 58.000 0.110 0.000 1.108 271 F CB 0.595 39.688 39.000 0.155 0.000 1.429 271 F HN 0.057 nan 8.300 nan 0.000 0.509 272 H N -0.205 119.077 119.070 0.353 0.000 2.603 272 H HA 0.257 4.814 4.556 0.002 0.000 0.370 272 H C -2.306 173.133 175.328 0.185 0.000 1.225 272 H CA -1.254 54.928 56.048 0.224 0.000 1.410 272 H CB -0.288 29.578 29.762 0.173 0.000 1.495 272 H HN 0.065 nan 8.280 nan 0.000 0.602 273 P HA -0.039 nan 4.420 nan 0.000 0.268 273 P C 0.545 177.930 177.300 0.143 0.000 1.204 273 P CA 0.946 64.147 63.100 0.170 0.000 0.768 273 P CB 0.491 32.266 31.700 0.125 0.000 0.842 274 T N -1.220 113.395 114.554 0.102 0.000 7.013 274 T HA -0.302 4.049 4.350 0.002 0.000 0.288 274 T C 0.243 174.983 174.700 0.066 0.000 2.146 274 T CA 1.152 63.290 62.100 0.064 0.000 3.498 274 T CB -2.372 66.522 68.868 0.043 0.000 1.517 274 T HN 0.574 nan 8.240 nan 0.000 1.113 275 E N 1.300 121.574 120.200 0.123 0.000 2.360 275 E HA 0.480 4.831 4.350 0.002 0.000 0.269 275 E C 0.257 176.869 176.600 0.019 0.000 1.022 275 E CA -0.175 56.285 56.400 0.100 0.000 0.887 275 E CB 1.066 30.913 29.700 0.244 0.000 0.990 275 E HN 0.836 nan 8.360 nan 0.000 0.426 276 V N 3.283 123.152 119.914 -0.076 0.000 2.656 276 V HA 0.310 4.431 4.120 0.002 0.000 0.307 276 V C 0.873 176.834 176.094 -0.221 0.000 1.051 276 V CA -0.676 61.554 62.300 -0.118 0.000 0.893 276 V CB 1.308 33.087 31.823 -0.074 0.000 0.999 276 V HN 0.841 nan 8.190 nan 0.000 0.426 277 I N 1.230 121.653 120.570 -0.245 0.000 2.676 277 I HA -0.006 4.166 4.170 0.002 0.000 0.259 277 I C 2.231 178.257 176.117 -0.151 0.000 1.194 277 I CA 1.586 62.723 61.300 -0.272 0.000 1.473 277 I CB -0.219 37.647 38.000 -0.223 0.000 1.096 277 I HN 0.761 nan 8.210 nan 0.000 0.443 278 S N 1.155 116.788 115.700 -0.111 0.000 2.400 278 S HA -0.302 4.169 4.470 0.002 0.000 0.232 278 S C 1.629 176.191 174.600 -0.063 0.000 1.025 278 S CA 1.764 59.916 58.200 -0.079 0.000 0.993 278 S CB -0.801 62.355 63.200 -0.074 0.000 0.808 278 S HN 0.716 nan 8.310 nan 0.000 0.478 279 D N 1.310 121.664 120.400 -0.076 0.000 2.183 279 D HA -0.029 4.612 4.640 0.002 0.000 0.203 279 D C 1.898 178.166 176.300 -0.054 0.000 0.969 279 D CA 0.952 54.918 54.000 -0.057 0.000 0.842 279 D CB -0.142 40.622 40.800 -0.061 0.000 0.957 279 D HN 0.458 nan 8.370 nan 0.000 0.484 280 K N -0.115 120.233 120.400 -0.087 0.000 2.217 280 K HA -0.011 4.310 4.320 0.002 0.000 0.202 280 K C 2.094 178.676 176.600 -0.031 0.000 1.051 280 K CA 0.630 56.876 56.287 -0.069 0.000 0.952 280 K CB 0.041 32.461 32.500 -0.134 0.000 0.736 280 K HN 0.268 nan 8.250 nan 0.000 0.453 281 I N 1.499 122.050 120.570 -0.032 0.000 2.087 281 I HA -0.388 3.783 4.170 0.002 0.000 0.240 281 I C 2.511 178.620 176.117 -0.012 0.000 1.054 281 I CA 1.870 63.164 61.300 -0.011 0.000 1.311 281 I CB -0.560 37.438 38.000 -0.003 0.000 1.024 281 I HN 0.220 nan 8.210 nan 0.000 0.402 282 S N 0.921 116.605 115.700 -0.027 0.000 2.419 282 S HA -0.095 4.377 4.470 0.002 0.000 0.233 282 S C 2.085 176.642 174.600 -0.073 0.000 1.016 282 S CA 0.799 58.936 58.200 -0.105 0.000 0.974 282 S CB -0.519 62.569 63.200 -0.187 0.000 0.786 282 S HN 0.446 nan 8.310 nan 0.000 0.492 283 A N 2.206 125.018 122.820 -0.013 0.000 1.854 283 A HA 0.458 4.779 4.320 0.002 0.000 0.214 283 A C 2.562 180.223 177.584 0.127 0.000 1.192 283 A CA 1.393 53.462 52.037 0.053 0.000 0.611 283 A CB -1.500 17.544 19.000 0.074 0.000 0.832 283 A HN 0.793 nan 8.150 nan 0.000 0.442 284 A N 0.739 123.621 122.820 0.104 0.000 1.902 284 A HA -0.174 4.147 4.320 0.002 0.000 0.217 284 A C 2.296 179.944 177.584 0.107 0.000 1.181 284 A CA 2.117 54.244 52.037 0.150 0.000 0.623 284 A CB -0.844 18.210 19.000 0.091 0.000 0.818 284 A HN 0.853 nan 8.150 nan 0.000 0.443 285 M N -1.055 118.556 119.600 0.018 0.000 2.435 285 M HA -0.017 4.464 4.480 0.002 0.000 0.262 285 M C 1.281 177.521 176.300 -0.101 0.000 1.065 285 M CA 1.623 56.906 55.300 -0.029 0.000 1.076 285 M CB -0.595 31.978 32.600 -0.045 0.000 1.403 285 M HN 0.243 nan 8.290 nan 0.000 0.454 286 L N -0.961 120.150 121.223 -0.187 0.000 2.552 286 L HA -0.005 4.336 4.340 0.002 0.000 0.227 286 L C 1.009 177.490 176.870 -0.649 0.000 1.146 286 L CA 0.678 55.246 54.840 -0.454 0.000 0.858 286 L CB -0.322 41.327 42.059 -0.684 0.000 0.969 286 L HN 0.377 nan 8.230 nan 0.000 0.451 287 Y N -1.885 118.407 120.300 -0.014 0.000 2.494 287 Y HA 0.178 4.729 4.550 0.002 0.000 0.271 287 Y C 0.633 176.528 175.900 -0.008 0.000 1.113 287 Y CA -0.736 57.358 58.100 -0.011 0.000 1.240 287 Y CB 0.480 38.935 38.460 -0.008 0.000 1.268 287 Y HN -0.121 nan 8.280 nan 0.000 0.510 288 V N -1.199 118.795 119.914 0.134 0.000 2.667 288 V HA 0.489 4.610 4.120 0.002 0.000 0.308 288 V C -1.961 174.162 176.094 0.048 0.000 1.048 288 V CA -2.152 60.200 62.300 0.087 0.000 0.928 288 V CB 2.145 34.025 31.823 0.094 0.000 1.004 288 V HN -0.163 nan 8.190 nan 0.000 0.444 289 P HA 0.014 nan 4.420 nan 0.000 0.217 289 P C 0.227 177.552 177.300 0.043 0.000 1.151 289 P CA 1.057 64.176 63.100 0.031 0.000 0.828 289 P CB 0.427 32.145 31.700 0.030 0.000 0.788 290 Q N -1.614 118.222 119.800 0.059 0.000 2.511 290 Q HA 0.630 4.971 4.340 0.002 0.000 0.289 290 Q C -1.504 174.551 176.000 0.092 0.000 1.021 290 Q CA -0.652 55.206 55.803 0.090 0.000 0.785 290 Q CB 2.151 30.983 28.738 0.156 0.000 1.472 290 Q HN -0.093 nan 8.270 nan 0.000 0.411 291 L N 1.906 123.196 121.223 0.112 0.000 2.365 291 L HA 0.590 4.931 4.340 0.002 0.000 0.273 291 L C -1.302 175.661 176.870 0.154 0.000 1.000 291 L CA -1.010 53.883 54.840 0.088 0.000 0.819 291 L CB 1.701 43.780 42.059 0.033 0.000 1.284 291 L HN 0.446 nan 8.230 nan 0.000 0.418 292 L N 4.710 125.978 121.223 0.076 0.000 2.280 292 L HA 0.565 4.906 4.340 0.002 0.000 0.287 292 L C -1.123 175.741 176.870 -0.011 0.000 1.023 292 L CA -0.047 54.827 54.840 0.057 0.000 0.819 292 L CB 1.088 43.127 42.059 -0.033 0.000 1.212 292 L HN 0.417 nan 8.230 nan 0.000 0.420 293 L N 5.719 126.969 121.223 0.044 0.000 2.319 293 L HA 0.456 4.797 4.340 0.002 0.000 0.281 293 L C -0.459 176.495 176.870 0.139 0.000 1.005 293 L CA -0.523 54.335 54.840 0.030 0.000 0.828 293 L CB 1.119 43.182 42.059 0.007 0.000 1.227 293 L HN 0.601 nan 8.230 nan 0.000 0.415 294 H N 2.757 121.803 119.070 -0.041 0.000 2.640 294 H HA 0.301 4.858 4.556 0.002 0.000 0.297 294 H C -0.550 174.729 175.328 -0.082 0.000 1.073 294 H CA -0.796 55.206 56.048 -0.076 0.000 1.305 294 H CB 1.935 31.618 29.762 -0.131 0.000 1.404 294 H HN 0.265 nan 8.280 nan 0.000 0.459 295 V N 3.723 123.660 119.914 0.039 0.000 2.432 295 V HA 0.210 4.331 4.120 0.002 0.000 0.275 295 V C 0.092 176.196 176.094 0.016 0.000 1.043 295 V CA 0.207 62.512 62.300 0.009 0.000 0.925 295 V CB 1.316 33.142 31.823 0.004 0.000 0.985 295 V HN 0.749 nan 8.190 nan 0.000 0.466 296 S N 5.204 120.902 115.700 -0.003 0.000 2.547 296 S HA 0.575 5.047 4.470 0.002 0.000 0.270 296 S C -1.075 173.482 174.600 -0.072 0.000 1.150 296 S CA -0.877 57.317 58.200 -0.010 0.000 0.850 296 S CB 1.632 64.779 63.200 -0.088 0.000 1.118 296 S HN 0.770 nan 8.310 nan 0.000 0.461 297 R N 2.848 123.278 120.500 -0.117 0.000 2.288 297 R HA 0.539 4.880 4.340 0.002 0.000 0.326 297 R C -2.796 173.396 176.300 -0.180 0.000 0.959 297 R CA -2.064 53.954 56.100 -0.137 0.000 0.834 297 R CB 1.405 31.616 30.300 -0.149 0.000 1.157 297 R HN 0.395 nan 8.270 nan 0.000 0.470 298 P HA 0.128 nan 4.420 nan 0.000 0.293 298 P C -0.829 176.322 177.300 -0.248 0.000 1.313 298 P CA -0.380 62.576 63.100 -0.239 0.000 0.787 298 P CB 1.670 33.291 31.700 -0.132 0.000 0.910 299 V N 6.422 126.112 119.914 -0.373 0.000 2.277 299 V HA 0.286 4.407 4.120 0.002 0.000 0.269 299 V C 1.263 177.320 176.094 -0.062 0.000 1.036 299 V CA -0.465 61.647 62.300 -0.314 0.000 0.821 299 V CB -0.177 31.247 31.823 -0.665 0.000 1.052 299 V HN 0.633 nan 8.190 nan 0.000 0.462 300 R N 1.134 121.663 120.500 0.048 0.000 3.977 300 R HA -0.159 4.182 4.340 0.002 0.000 0.428 300 R C 0.038 176.588 176.300 0.417 0.000 1.079 300 R CA 1.833 58.056 56.100 0.206 0.000 1.269 300 R CB -1.410 29.012 30.300 0.203 0.000 1.856 300 R HN 0.879 nan 8.270 nan 0.000 0.551 301 W N -1.556 119.812 121.300 0.112 0.000 2.882 301 W HA 0.282 4.943 4.660 0.002 0.000 0.382 301 W C -1.302 175.235 176.519 0.031 0.000 1.143 301 W CA -0.761 56.707 57.345 0.205 0.000 1.155 301 W CB -0.093 29.530 29.460 0.271 0.000 1.466 301 W HN -0.139 nan 8.180 nan 0.000 0.570 302 D N 1.598 121.816 120.400 -0.302 0.000 2.736 302 D HA 0.091 4.732 4.640 0.002 0.000 0.228 302 D C 1.694 177.266 176.300 -1.214 0.000 1.077 302 D CA 0.959 54.610 54.000 -0.580 0.000 1.096 302 D CB 0.056 40.575 40.800 -0.468 0.000 1.138 302 D HN 0.465 nan 8.370 nan 0.000 0.461 303 S N 0.771 115.611 115.700 -1.434 0.000 2.481 303 S HA -0.143 4.328 4.470 0.002 0.000 0.231 303 S C 0.724 174.906 174.600 -0.696 0.000 0.996 303 S CA 0.242 57.554 58.200 -1.480 0.000 0.942 303 S CB -0.023 62.616 63.200 -0.936 0.000 0.768 303 S HN 0.407 nan 8.310 nan 0.000 0.520 304 D N 1.013 121.066 120.400 -0.577 0.000 2.772 304 D HA -0.140 4.501 4.640 0.002 0.000 0.233 304 D C -0.475 175.629 176.300 -0.327 0.000 1.143 304 D CA 0.990 54.651 54.000 -0.565 0.000 0.700 304 D CB -1.876 38.208 40.800 -1.193 0.000 1.076 304 D HN 0.608 nan 8.370 nan 0.000 0.430 305 H N -1.188 117.670 119.070 -0.353 0.000 2.607 305 H HA 0.346 4.903 4.556 0.002 0.000 0.367 305 H C 0.722 175.754 175.328 -0.495 0.000 1.181 305 H CA -0.326 55.532 56.048 -0.317 0.000 1.402 305 H CB 0.734 30.339 29.762 -0.261 0.000 1.474 305 H HN -0.180 nan 8.280 nan 0.000 0.596 306 V N 2.605 122.153 119.914 -0.610 0.000 2.694 306 V HA -0.077 4.044 4.120 0.002 0.000 0.306 306 V C 0.258 175.951 176.094 -0.670 0.000 1.054 306 V CA -0.132 61.451 62.300 -1.196 0.000 1.161 306 V CB 0.489 31.863 31.823 -0.750 0.000 0.916 306 V HN 0.445 nan 8.190 nan 0.000 0.490 307 V N 7.029 126.524 119.914 -0.698 0.000 2.540 307 V HA 0.080 4.201 4.120 0.002 0.000 0.297 307 V C 0.330 176.306 176.094 -0.197 0.000 1.024 307 V CA 0.408 62.542 62.300 -0.277 0.000 1.105 307 V CB 0.264 32.032 31.823 -0.092 0.000 0.938 307 V HN 0.543 nan 8.190 nan 0.000 0.482 308 L N 5.064 126.201 121.223 -0.144 0.000 2.334 308 L HA 0.518 4.859 4.340 0.002 0.000 0.270 308 L C -0.145 176.663 176.870 -0.103 0.000 1.018 308 L CA -1.036 53.740 54.840 -0.106 0.000 0.811 308 L CB 1.438 43.446 42.059 -0.086 0.000 1.271 308 L HN 0.437 nan 8.230 nan 0.000 0.443 309 L N 2.863 124.029 121.223 -0.094 0.000 2.462 309 L HA 0.217 4.558 4.340 0.002 0.000 0.283 309 L C -0.499 176.310 176.870 -0.101 0.000 1.166 309 L CA 0.255 55.021 54.840 -0.123 0.000 0.964 309 L CB -0.909 41.069 42.059 -0.135 0.000 1.294 309 L HN 0.644 nan 8.230 nan 0.000 0.449 310 D N 0.465 120.801 120.400 -0.106 0.000 2.585 310 D HA 0.280 4.921 4.640 0.002 0.000 0.254 310 D C 0.381 176.623 176.300 -0.096 0.000 1.067 310 D CA -0.618 53.329 54.000 -0.088 0.000 1.090 310 D CB 0.528 41.282 40.800 -0.078 0.000 1.408 310 D HN 0.161 nan 8.370 nan 0.000 0.554 311 D N -0.424 119.929 120.400 -0.078 0.000 2.106 311 D HA -0.201 4.440 4.640 0.002 0.000 0.191 311 D C 1.480 177.730 176.300 -0.083 0.000 0.997 311 D CA 1.775 55.729 54.000 -0.077 0.000 0.834 311 D CB -0.034 40.731 40.800 -0.059 0.000 0.956 311 D HN 0.628 nan 8.370 nan 0.000 0.448 312 E N 0.071 120.225 120.200 -0.076 0.000 2.158 312 E HA -0.073 4.278 4.350 0.002 0.000 0.191 312 E C 1.893 178.441 176.600 -0.087 0.000 0.982 312 E CA 1.171 57.526 56.400 -0.075 0.000 0.823 312 E CB -0.240 29.423 29.700 -0.061 0.000 0.766 312 E HN 0.080 nan 8.360 nan 0.000 0.468 313 T N 0.336 114.833 114.554 -0.095 0.000 2.708 313 T HA -0.193 4.158 4.350 0.002 0.000 0.266 313 T C 1.683 176.307 174.700 -0.127 0.000 1.037 313 T CA 1.526 63.563 62.100 -0.104 0.000 1.146 313 T CB -0.321 68.481 68.868 -0.110 0.000 0.865 313 T HN 0.170 nan 8.240 nan 0.000 0.435 314 Q N 1.323 121.037 119.800 -0.142 0.000 2.084 314 Q HA 0.064 4.405 4.340 0.002 0.000 0.202 314 Q C 2.275 178.189 176.000 -0.143 0.000 0.978 314 Q CA 1.777 57.480 55.803 -0.167 0.000 0.844 314 Q CB -0.710 27.919 28.738 -0.182 0.000 0.898 314 Q HN 0.494 nan 8.270 nan 0.000 0.426 315 A N 0.071 122.821 122.820 -0.116 0.000 1.902 315 A HA -0.146 4.176 4.320 0.002 0.000 0.217 315 A C 2.134 179.656 177.584 -0.103 0.000 1.181 315 A CA 1.484 53.460 52.037 -0.102 0.000 0.623 315 A CB -0.718 18.232 19.000 -0.083 0.000 0.818 315 A HN 0.478 nan 8.150 nan 0.000 0.443 316 I N -0.303 120.206 120.570 -0.101 0.000 2.179 316 I HA -0.286 3.886 4.170 0.002 0.000 0.242 316 I C 3.003 179.048 176.117 -0.121 0.000 1.088 316 I CA 1.067 62.308 61.300 -0.098 0.000 1.357 316 I CB -0.336 37.612 38.000 -0.087 0.000 1.051 316 I HN 0.357 nan 8.210 nan 0.000 0.409 317 A N 0.020 122.757 122.820 -0.139 0.000 1.892 317 A HA -0.252 4.070 4.320 0.002 0.000 0.218 317 A C 2.476 179.950 177.584 -0.183 0.000 1.188 317 A CA 2.459 54.396 52.037 -0.167 0.000 0.631 317 A CB -0.922 17.969 19.000 -0.182 0.000 0.822 317 A HN 0.405 nan 8.150 nan 0.000 0.447 318 S N -0.386 115.211 115.700 -0.171 0.000 2.370 318 S HA -0.150 4.321 4.470 0.002 0.000 0.226 318 S C 1.945 176.416 174.600 -0.214 0.000 1.033 318 S CA 1.408 59.501 58.200 -0.179 0.000 1.011 318 S CB -0.306 62.803 63.200 -0.150 0.000 0.852 318 S HN 0.591 nan 8.310 nan 0.000 0.457 319 E N 1.023 121.121 120.200 -0.170 0.000 2.072 319 E HA -0.044 4.307 4.350 0.002 0.000 0.191 319 E C 2.068 178.551 176.600 -0.195 0.000 0.985 319 E CA 0.701 57.003 56.400 -0.164 0.000 0.801 319 E CB -0.430 29.248 29.700 -0.037 0.000 0.750 319 E HN 0.511 nan 8.360 nan 0.000 0.452 320 I N 0.479 120.943 120.570 -0.176 0.000 2.127 320 I HA -0.267 3.904 4.170 0.002 0.000 0.241 320 I C 2.472 178.414 176.117 -0.292 0.000 1.075 320 I CA 0.925 62.099 61.300 -0.210 0.000 1.334 320 I CB -0.317 37.533 38.000 -0.251 0.000 1.040 320 I HN -0.059 nan 8.210 nan 0.000 0.405 321 V N 0.666 120.394 119.914 -0.310 0.000 2.307 321 V HA -0.250 3.871 4.120 0.002 0.000 0.245 321 V C 2.528 178.499 176.094 -0.206 0.000 1.045 321 V CA 1.787 63.919 62.300 -0.280 0.000 1.024 321 V CB -0.702 30.993 31.823 -0.212 0.000 0.651 321 V HN 0.351 nan 8.190 nan 0.000 0.449 322 R N -0.476 119.829 120.500 -0.326 0.000 2.139 322 R HA -0.161 4.180 4.340 0.002 0.000 0.243 322 R C 1.882 177.930 176.300 -0.420 0.000 1.145 322 R CA 1.502 57.344 56.100 -0.430 0.000 0.976 322 R CB -0.334 29.563 30.300 -0.672 0.000 0.866 322 R HN 0.640 nan 8.270 nan 0.000 0.449 323 H N -0.682 118.366 119.070 -0.035 0.000 2.529 323 H HA 0.096 4.653 4.556 0.002 0.000 0.277 323 H C -0.098 175.234 175.328 0.007 0.000 1.004 323 H CA -0.060 55.974 56.048 -0.022 0.000 1.167 323 H CB 0.109 29.847 29.762 -0.040 0.000 1.445 323 H HN 0.119 nan 8.280 nan 0.000 0.554 324 D N 0.571 121.018 120.400 0.079 0.000 2.751 324 D HA -0.176 4.465 4.640 0.002 0.000 0.233 324 D C 0.290 176.706 176.300 0.193 0.000 1.149 324 D CA 0.144 54.277 54.000 0.222 0.000 0.682 324 D CB -1.338 39.590 40.800 0.214 0.000 1.068 324 D HN 0.370 nan 8.370 nan 0.000 0.429 325 L N -0.030 121.181 121.223 -0.021 0.000 2.747 325 L HA 0.073 4.414 4.340 0.002 0.000 0.248 325 L C 1.485 178.292 176.870 -0.106 0.000 1.191 325 L CA -0.301 54.507 54.840 -0.052 0.000 1.003 325 L CB -0.475 41.527 42.059 -0.096 0.000 1.235 325 L HN 0.181 nan 8.230 nan 0.000 0.426 326 F N 0.249 120.164 119.950 -0.059 0.000 2.154 326 F HA -0.269 4.259 4.527 0.002 0.000 0.301 326 F C 2.185 177.925 175.800 -0.101 0.000 1.087 326 F CA 1.434 59.391 58.000 -0.073 0.000 1.274 326 F CB -0.216 38.755 39.000 -0.049 0.000 1.009 326 F HN 0.302 nan 8.300 nan 0.000 0.485 327 D N -0.639 119.825 120.400 0.106 0.000 2.201 327 D HA -0.011 4.631 4.640 0.002 0.000 0.209 327 D C 2.202 178.446 176.300 -0.093 0.000 0.961 327 D CA 0.671 54.678 54.000 0.012 0.000 0.861 327 D CB -0.325 40.501 40.800 0.044 0.000 0.997 327 D HN 0.231 nan 8.370 nan 0.000 0.486 328 R N 0.503 120.959 120.500 -0.074 0.000 2.307 328 R HA 0.103 4.445 4.340 0.002 0.000 0.199 328 R C 0.129 176.322 176.300 -0.177 0.000 1.000 328 R CA 0.139 56.192 56.100 -0.078 0.000 1.023 328 R CB 0.631 30.917 30.300 -0.023 0.000 0.908 328 R HN 0.027 nan 8.270 nan 0.000 0.473 329 V N 1.439 121.164 119.914 -0.314 0.000 2.628 329 V HA 0.248 4.369 4.120 0.002 0.000 0.306 329 V C -0.349 175.425 176.094 -0.532 0.000 1.045 329 V CA -0.773 61.357 62.300 -0.283 0.000 0.905 329 V CB 2.156 33.873 31.823 -0.177 0.000 0.997 329 V HN 0.207 nan 8.190 nan 0.000 0.436 330 H N 4.659 123.720 119.070 -0.016 0.000 2.589 330 H HA 0.508 5.065 4.556 0.002 0.000 0.335 330 H C -0.859 174.469 175.328 0.001 0.000 1.019 330 H CA -0.432 55.614 56.048 -0.004 0.000 1.213 330 H CB 2.073 31.840 29.762 0.009 0.000 1.472 330 H HN 0.439 nan 8.280 nan 0.000 0.508 331 I N 2.708 123.314 120.570 0.061 0.000 2.304 331 I HA 0.384 4.555 4.170 0.002 0.000 0.291 331 I C 0.740 176.889 176.117 0.053 0.000 1.018 331 I CA -0.193 61.128 61.300 0.034 0.000 1.260 331 I CB 1.439 39.422 38.000 -0.028 0.000 1.390 331 I HN 0.566 nan 8.210 nan 0.000 0.475 332 G N 6.338 115.184 108.800 0.076 0.000 2.642 332 G HA2 0.717 4.678 3.960 0.002 0.000 0.293 332 G HA3 0.717 4.678 3.960 0.002 0.000 0.293 332 G C -1.136 173.712 174.900 -0.086 0.000 1.341 332 G CA -0.773 44.337 45.100 0.017 0.000 0.916 332 G HN 0.388 nan 8.290 nan 0.000 0.474 333 L N 0.780 121.856 121.223 -0.245 0.000 2.289 333 L HA 0.470 4.811 4.340 0.002 0.000 0.285 333 L C -0.776 175.552 176.870 -0.903 0.000 1.049 333 L CA -0.667 53.889 54.840 -0.473 0.000 0.804 333 L CB 1.721 43.454 42.059 -0.544 0.000 1.195 333 L HN 0.366 nan 8.230 nan 0.000 0.428 334 D N 4.158 124.097 120.400 -0.769 0.000 2.363 334 D HA 0.429 5.070 4.640 0.002 0.000 0.258 334 D C -1.328 174.717 176.300 -0.425 0.000 1.259 334 D CA -0.092 53.542 54.000 -0.610 0.000 0.921 334 D CB 0.559 41.076 40.800 -0.470 0.000 1.201 334 D HN 0.247 nan 8.370 nan 0.000 0.524 335 F N 0.429 120.069 119.950 -0.516 0.000 2.719 335 F HA 0.726 5.254 4.527 0.002 0.000 0.309 335 F C -2.071 173.625 175.800 -0.174 0.000 1.138 335 F CA -1.727 55.949 58.000 -0.541 0.000 0.943 335 F CB 0.856 39.625 39.000 -0.385 0.000 1.304 335 F HN -0.082 nan 8.300 nan 0.000 0.445 336 F N 0.432 120.540 119.950 0.262 0.000 2.915 336 F HA 0.473 5.001 4.527 0.002 0.000 0.350 336 F C -1.413 174.436 175.800 0.081 0.000 1.248 336 F CA -0.873 57.238 58.000 0.185 0.000 1.084 336 F CB 1.319 40.426 39.000 0.178 0.000 1.391 336 F HN 0.548 nan 8.300 nan 0.000 0.548 337 D N 2.874 123.359 120.400 0.140 0.000 2.440 337 D HA 0.598 5.239 4.640 0.002 0.000 0.239 337 D C -0.035 176.265 176.300 0.001 0.000 1.084 337 D CA -0.369 53.613 54.000 -0.031 0.000 0.843 337 D CB 2.138 42.837 40.800 -0.169 0.000 1.097 337 D HN 0.676 nan 8.370 nan 0.000 0.531 338 A N 2.671 125.511 122.820 0.034 0.000 2.500 338 A HA 0.159 4.480 4.320 0.002 0.000 0.267 338 A C 1.334 178.969 177.584 0.086 0.000 1.290 338 A CA 0.191 52.269 52.037 0.067 0.000 0.928 338 A CB -0.145 18.921 19.000 0.109 0.000 1.066 338 A HN 0.442 nan 8.150 nan 0.000 0.516 339 S N -0.113 115.597 115.700 0.016 0.000 2.535 339 S HA 0.394 4.865 4.470 0.002 0.000 0.214 339 S C 0.579 175.140 174.600 -0.065 0.000 0.980 339 S CA 0.285 58.510 58.200 0.041 0.000 0.907 339 S CB -0.802 62.404 63.200 0.009 0.000 0.790 339 S HN 0.728 nan 8.310 nan 0.000 0.510 340 I N -2.543 117.849 120.570 -0.298 0.000 3.354 340 I HA 0.505 4.676 4.170 0.002 0.000 0.316 340 I C -0.669 174.850 176.117 -0.996 0.000 1.182 340 I CA -1.305 59.559 61.300 -0.728 0.000 0.942 340 I CB 1.126 38.917 38.000 -0.349 0.000 1.299 340 I HN -0.168 nan 8.210 nan 0.000 0.473 341 N N 1.741 119.822 118.700 -1.031 0.000 2.411 341 N HA 0.041 4.782 4.740 0.002 0.000 0.265 341 N C 0.598 176.022 175.510 -0.142 0.000 1.266 341 N CA 0.344 53.152 53.050 -0.404 0.000 0.889 341 N CB 0.903 39.353 38.487 -0.061 0.000 1.069 341 N HN 0.626 nan 8.380 nan 0.000 0.476 342 R N 3.469 123.937 120.500 -0.055 0.000 2.120 342 R HA -0.027 4.314 4.340 0.002 0.000 0.234 342 R C 1.798 178.030 176.300 -0.113 0.000 1.123 342 R CA 0.946 56.960 56.100 -0.143 0.000 0.975 342 R CB 0.094 30.284 30.300 -0.183 0.000 0.866 342 R HN 0.630 nan 8.270 nan 0.000 0.446 343 I N 0.553 121.193 120.570 0.117 0.000 2.202 343 I HA -0.170 4.001 4.170 0.002 0.000 0.242 343 I C 2.470 178.722 176.117 0.226 0.000 1.091 343 I CA 1.311 62.784 61.300 0.288 0.000 1.368 343 I CB -1.257 36.908 38.000 0.274 0.000 1.058 343 I HN 0.143 nan 8.210 nan 0.000 0.410 344 A N 1.137 124.076 122.820 0.199 0.000 1.933 344 A HA -0.099 4.222 4.320 0.002 0.000 0.218 344 A C 2.605 180.280 177.584 0.152 0.000 1.175 344 A CA 1.868 54.053 52.037 0.247 0.000 0.628 344 A CB -0.703 18.506 19.000 0.347 0.000 0.814 344 A HN 0.425 nan 8.150 nan 0.000 0.444 345 A N -1.183 121.683 122.820 0.077 0.000 1.883 345 A HA -0.201 4.120 4.320 0.002 0.000 0.217 345 A C 2.043 179.772 177.584 0.242 0.000 1.186 345 A CA 1.541 53.617 52.037 0.065 0.000 0.624 345 A CB -0.812 18.190 19.000 0.003 0.000 0.822 345 A HN 0.742 nan 8.150 nan 0.000 0.444 346 W N 0.056 121.434 121.300 0.130 0.000 2.358 346 W HA -0.094 4.568 4.660 0.002 0.000 0.303 346 W C 2.398 178.915 176.519 -0.003 0.000 1.208 346 W CA 1.282 58.684 57.345 0.096 0.000 1.274 346 W CB -1.064 28.362 29.460 -0.057 0.000 1.138 346 W HN 0.201 nan 8.180 nan 0.000 0.515 347 V N 0.725 120.712 119.914 0.123 0.000 2.255 347 V HA -0.321 3.800 4.120 0.002 0.000 0.247 347 V C 2.151 178.110 176.094 -0.226 0.000 1.051 347 V CA 1.910 64.063 62.300 -0.245 0.000 1.018 347 V CB -1.012 30.360 31.823 -0.751 0.000 0.641 347 V HN 0.007 nan 8.190 nan 0.000 0.445 348 I N 0.709 121.222 120.570 -0.094 0.000 2.127 348 I HA -0.184 3.987 4.170 0.002 0.000 0.241 348 I C 2.659 178.787 176.117 0.019 0.000 1.075 348 I CA 1.948 63.266 61.300 0.030 0.000 1.334 348 I CB -1.073 36.993 38.000 0.110 0.000 1.040 348 I HN 0.390 nan 8.210 nan 0.000 0.405 349 G N 0.003 108.837 108.800 0.057 0.000 2.440 349 G HA2 -0.227 3.734 3.960 0.002 0.000 0.218 349 G HA3 -0.227 3.734 3.960 0.002 0.000 0.218 349 G C 1.657 176.642 174.900 0.141 0.000 1.154 349 G CA 1.533 46.691 45.100 0.096 0.000 0.767 349 G HN 0.340 nan 8.290 nan 0.000 0.552 350 T N 0.645 115.290 114.554 0.152 0.000 2.701 350 T HA -0.054 4.297 4.350 0.002 0.000 0.263 350 T C 2.467 177.198 174.700 0.052 0.000 1.040 350 T CA 1.079 63.231 62.100 0.087 0.000 1.147 350 T CB -0.166 68.729 68.868 0.045 0.000 0.865 350 T HN 0.242 nan 8.240 nan 0.000 0.426 351 R N 1.212 121.741 120.500 0.048 0.000 2.091 351 R HA -0.063 4.279 4.340 0.002 0.000 0.238 351 R C 2.473 178.712 176.300 -0.102 0.000 1.136 351 R CA 1.373 57.534 56.100 0.102 0.000 0.959 351 R CB -0.341 30.058 30.300 0.165 0.000 0.856 351 R HN 0.314 nan 8.270 nan 0.000 0.437 352 N N 0.743 119.389 118.700 -0.090 0.000 2.104 352 N HA -0.202 4.539 4.740 0.002 0.000 0.190 352 N C 1.686 177.097 175.510 -0.164 0.000 1.024 352 N CA 1.419 54.379 53.050 -0.150 0.000 0.853 352 N CB -0.210 38.217 38.487 -0.099 0.000 1.008 352 N HN 0.132 nan 8.380 nan 0.000 0.424 353 M N 1.331 120.879 119.600 -0.087 0.000 2.117 353 M HA -0.082 4.399 4.480 0.002 0.000 0.262 353 M C 1.630 177.860 176.300 -0.116 0.000 1.065 353 M CA 1.600 56.847 55.300 -0.088 0.000 1.114 353 M CB -0.012 32.569 32.600 -0.032 0.000 1.361 353 M HN -0.072 nan 8.290 nan 0.000 0.408 354 K N -0.265 120.089 120.400 -0.078 0.000 2.057 354 K HA -0.152 4.169 4.320 0.002 0.000 0.207 354 K C 1.990 178.481 176.600 -0.181 0.000 1.049 354 K CA 1.650 57.913 56.287 -0.040 0.000 0.931 354 K CB -0.158 32.449 32.500 0.177 0.000 0.714 354 K HN 0.355 nan 8.250 nan 0.000 0.440 355 K N 0.488 120.607 120.400 -0.468 0.000 2.032 355 K HA -0.157 4.165 4.320 0.002 0.000 0.209 355 K C 2.197 178.521 176.600 -0.460 0.000 1.048 355 K CA 1.498 57.404 56.287 -0.635 0.000 0.927 355 K CB -0.198 31.843 32.500 -0.764 0.000 0.712 355 K HN 0.144 nan 8.250 nan 0.000 0.441 356 A N 1.169 123.767 122.820 -0.371 0.000 1.902 356 A HA -0.130 4.191 4.320 0.002 0.000 0.217 356 A C 2.126 179.547 177.584 -0.273 0.000 1.181 356 A CA 1.266 53.101 52.037 -0.337 0.000 0.623 356 A CB -0.612 18.235 19.000 -0.255 0.000 0.818 356 A HN 0.164 nan 8.150 nan 0.000 0.443 357 L N -1.132 119.961 121.223 -0.216 0.000 2.056 357 L HA -0.156 4.186 4.340 0.002 0.000 0.207 357 L C 2.530 179.300 176.870 -0.167 0.000 1.078 357 L CA 1.114 55.845 54.840 -0.182 0.000 0.749 357 L CB -0.477 41.492 42.059 -0.150 0.000 0.901 357 L HN 0.468 nan 8.230 nan 0.000 0.433 358 L N 0.004 121.133 121.223 -0.157 0.000 2.083 358 L HA -0.193 4.148 4.340 0.002 0.000 0.209 358 L C 2.620 179.408 176.870 -0.136 0.000 1.083 358 L CA 1.693 56.469 54.840 -0.106 0.000 0.752 358 L CB -0.474 41.596 42.059 0.019 0.000 0.899 358 L HN 0.080 nan 8.230 nan 0.000 0.433 359 R N -0.751 119.600 120.500 -0.249 0.000 2.115 359 R HA -0.027 4.314 4.340 0.002 0.000 0.230 359 R C 2.277 178.456 176.300 -0.202 0.000 1.111 359 R CA 1.071 56.996 56.100 -0.292 0.000 0.976 359 R CB -0.529 29.440 30.300 -0.552 0.000 0.870 359 R HN 0.517 nan 8.270 nan 0.000 0.445 360 A N 1.028 123.730 122.820 -0.196 0.000 1.933 360 A HA -0.112 4.209 4.320 0.002 0.000 0.218 360 A C 2.072 179.589 177.584 -0.112 0.000 1.175 360 A CA 1.088 53.032 52.037 -0.155 0.000 0.628 360 A CB -0.446 18.452 19.000 -0.170 0.000 0.814 360 A HN 0.191 nan 8.150 nan 0.000 0.444 361 L N -0.772 120.390 121.223 -0.101 0.000 2.201 361 L HA -0.071 4.270 4.340 0.002 0.000 0.212 361 L C 1.814 178.631 176.870 -0.088 0.000 1.105 361 L CA 0.631 55.435 54.840 -0.060 0.000 0.775 361 L CB -0.275 41.764 42.059 -0.034 0.000 0.913 361 L HN 0.341 nan 8.230 nan 0.000 0.440 362 L N -0.530 120.613 121.223 -0.134 0.000 2.612 362 L HA 0.060 4.401 4.340 0.002 0.000 0.230 362 L C 1.036 177.876 176.870 -0.051 0.000 1.140 362 L CA -0.121 54.594 54.840 -0.207 0.000 0.896 362 L CB -0.147 41.685 42.059 -0.379 0.000 1.065 362 L HN 0.230 nan 8.230 nan 0.000 0.447 363 E N 2.691 122.871 120.200 -0.033 0.000 2.331 363 E HA 0.140 4.492 4.350 0.002 0.000 0.272 363 E C -2.087 174.523 176.600 0.017 0.000 1.036 363 E CA -1.986 54.418 56.400 0.007 0.000 0.864 363 E CB 1.213 30.893 29.700 -0.033 0.000 1.035 363 E HN -0.102 nan 8.360 nan 0.000 0.408 364 P HA 0.085 nan 4.420 nan 0.000 0.220 364 P C 0.173 177.485 177.300 0.020 0.000 1.806 364 P CA -0.145 62.978 63.100 0.040 0.000 0.976 364 P CB 0.270 32.004 31.700 0.057 0.000 1.952 365 T N 0.669 115.226 114.554 0.004 0.000 2.665 365 T HA -0.239 4.112 4.350 0.002 0.000 0.268 365 T C 1.918 176.623 174.700 0.007 0.000 1.035 365 T CA 2.140 64.236 62.100 -0.006 0.000 1.151 365 T CB -0.473 68.379 68.868 -0.027 0.000 0.862 365 T HN 0.274 nan 8.240 nan 0.000 0.438 366 A N 1.401 124.228 122.820 0.012 0.000 1.883 366 A HA -0.199 4.122 4.320 0.002 0.000 0.217 366 A C 2.257 179.853 177.584 0.020 0.000 1.186 366 A CA 2.155 54.203 52.037 0.018 0.000 0.624 366 A CB -0.766 18.245 19.000 0.017 0.000 0.822 366 A HN 0.694 nan 8.150 nan 0.000 0.444 367 E N -0.090 120.123 120.200 0.021 0.000 2.058 367 E HA -0.194 4.157 4.350 0.002 0.000 0.194 367 E C 1.942 178.557 176.600 0.026 0.000 0.997 367 E CA 1.360 57.773 56.400 0.023 0.000 0.801 367 E CB -0.294 29.421 29.700 0.025 0.000 0.746 367 E HN 0.604 nan 8.360 nan 0.000 0.450 368 L N 0.382 121.620 121.223 0.025 0.000 2.046 368 L HA -0.155 4.186 4.340 0.002 0.000 0.208 368 L C 3.041 179.932 176.870 0.035 0.000 1.077 368 L CA 1.392 56.249 54.840 0.028 0.000 0.747 368 L CB -0.452 41.617 42.059 0.017 0.000 0.896 368 L HN 0.161 nan 8.230 nan 0.000 0.432 369 R N 0.474 120.992 120.500 0.030 0.000 2.091 369 R HA -0.226 4.115 4.340 0.002 0.000 0.238 369 R C 2.393 178.720 176.300 0.044 0.000 1.136 369 R CA 1.812 57.935 56.100 0.038 0.000 0.959 369 R CB -0.089 30.231 30.300 0.033 0.000 0.856 369 R HN 0.235 nan 8.270 nan 0.000 0.437 370 K N 0.492 120.913 120.400 0.035 0.000 2.026 370 K HA -0.137 4.185 4.320 0.002 0.000 0.208 370 K C 2.167 178.789 176.600 0.037 0.000 1.048 370 K CA 1.327 57.633 56.287 0.031 0.000 0.929 370 K CB -0.128 32.386 32.500 0.023 0.000 0.713 370 K HN 0.144 nan 8.250 nan 0.000 0.439 371 L N 1.082 122.330 121.223 0.042 0.000 2.012 371 L HA -0.229 4.112 4.340 0.002 0.000 0.210 371 L C 2.731 179.652 176.870 0.085 0.000 1.073 371 L CA 1.869 56.739 54.840 0.050 0.000 0.748 371 L CB -0.550 41.543 42.059 0.056 0.000 0.891 371 L HN 0.426 nan 8.230 nan 0.000 0.431 372 E N 0.473 120.743 120.200 0.117 0.000 2.058 372 E HA -0.279 4.072 4.350 0.002 0.000 0.194 372 E C 2.169 178.881 176.600 0.186 0.000 0.997 372 E CA 1.323 57.846 56.400 0.205 0.000 0.801 372 E CB -0.089 29.694 29.700 0.138 0.000 0.746 372 E HN 0.454 nan 8.360 nan 0.000 0.450 373 A N 0.734 123.613 122.820 0.098 0.000 2.076 373 A HA -0.081 4.240 4.320 0.002 0.000 0.220 373 A C -0.538 177.065 177.584 0.030 0.000 1.160 373 A CA 0.924 53.001 52.037 0.066 0.000 0.653 373 A CB -0.813 18.213 19.000 0.044 0.000 0.801 373 A HN 0.335 nan 8.150 nan 0.000 0.455 374 P HA 0.246 nan 4.420 nan 0.000 0.275 374 P C 0.760 177.991 177.300 -0.115 0.000 1.310 374 P CA 0.965 64.041 63.100 -0.039 0.000 0.904 374 P CB 0.595 32.278 31.700 -0.028 0.000 1.381 375 G N 0.589 109.287 108.800 -0.169 0.000 2.143 375 G HA2 -0.238 3.723 3.960 0.002 0.000 0.249 375 G HA3 -0.238 3.723 3.960 0.002 0.000 0.249 375 G C 0.193 174.712 174.900 -0.636 0.000 0.981 375 G CA -0.064 44.696 45.100 -0.566 0.000 0.665 375 G HN 0.324 nan 8.290 nan 0.000 0.528 376 D N 0.270 120.539 120.400 -0.218 0.000 2.608 376 D HA 0.340 4.981 4.640 0.002 0.000 0.224 376 D C 1.364 177.718 176.300 0.090 0.000 1.123 376 D CA -0.715 53.231 54.000 -0.089 0.000 1.030 376 D CB -0.302 40.485 40.800 -0.022 0.000 1.093 376 D HN 0.301 nan 8.370 nan 0.000 0.497 377 Y N 0.330 120.630 120.300 0.000 0.000 2.352 377 Y HA -0.114 4.437 4.550 0.002 0.000 0.292 377 Y C 2.443 178.342 175.900 -0.001 0.000 1.136 377 Y CA 0.655 58.755 58.100 -0.001 0.000 1.227 377 Y CB -0.937 37.522 38.460 -0.001 0.000 0.991 377 Y HN 0.224 nan 8.280 nan 0.000 0.545 378 T N -0.037 114.605 114.554 0.146 0.000 2.737 378 T HA -0.125 4.226 4.350 0.002 0.000 0.265 378 T C 2.275 177.013 174.700 0.063 0.000 1.038 378 T CA 1.479 63.628 62.100 0.082 0.000 1.144 378 T CB -0.515 68.378 68.868 0.043 0.000 0.866 378 T HN 0.385 nan 8.240 nan 0.000 0.434 379 A N 1.675 124.530 122.820 0.058 0.000 1.929 379 A HA -0.023 4.298 4.320 0.002 0.000 0.216 379 A C 2.299 179.915 177.584 0.053 0.000 1.176 379 A CA 1.449 53.513 52.037 0.044 0.000 0.628 379 A CB -0.551 18.468 19.000 0.032 0.000 0.816 379 A HN 0.411 nan 8.150 nan 0.000 0.444 380 R N -0.511 120.040 120.500 0.085 0.000 2.080 380 R HA -0.162 4.179 4.340 0.002 0.000 0.236 380 R C 2.051 178.374 176.300 0.039 0.000 1.137 380 R CA 1.949 58.090 56.100 0.070 0.000 0.943 380 R CB -0.545 29.817 30.300 0.104 0.000 0.846 380 R HN 0.409 nan 8.270 nan 0.000 0.431 381 L N 1.026 122.274 121.223 0.041 0.000 2.017 381 L HA -0.100 4.241 4.340 0.002 0.000 0.208 381 L C 2.457 179.337 176.870 0.017 0.000 1.073 381 L CA 2.226 57.077 54.840 0.019 0.000 0.745 381 L CB -0.701 41.370 42.059 0.019 0.000 0.894 381 L HN 0.321 nan 8.230 nan 0.000 0.432 382 A N -0.538 122.297 122.820 0.024 0.000 1.865 382 A HA -0.204 4.117 4.320 0.002 0.000 0.217 382 A C 2.251 179.845 177.584 0.016 0.000 1.191 382 A CA 2.096 54.144 52.037 0.018 0.000 0.623 382 A CB -0.930 18.081 19.000 0.020 0.000 0.826 382 A HN 0.457 nan 8.150 nan 0.000 0.444 383 L N -0.863 120.371 121.223 0.019 0.000 2.056 383 L HA -0.116 4.225 4.340 0.002 0.000 0.207 383 L C 2.648 179.528 176.870 0.016 0.000 1.078 383 L CA 1.272 56.123 54.840 0.018 0.000 0.749 383 L CB -0.957 41.115 42.059 0.022 0.000 0.901 383 L HN 0.422 nan 8.230 nan 0.000 0.433 384 L N -0.390 120.840 121.223 0.011 0.000 2.013 384 L HA -0.255 4.086 4.340 0.002 0.000 0.212 384 L C 2.721 179.592 176.870 0.001 0.000 1.073 384 L CA 1.366 56.207 54.840 0.001 0.000 0.753 384 L CB -0.382 41.670 42.059 -0.011 0.000 0.890 384 L HN 0.285 nan 8.230 nan 0.000 0.432 385 E N -0.352 119.850 120.200 0.003 0.000 2.150 385 E HA -0.187 4.164 4.350 0.002 0.000 0.193 385 E C 2.082 178.691 176.600 0.015 0.000 0.985 385 E CA 0.804 57.207 56.400 0.006 0.000 0.814 385 E CB -0.078 29.625 29.700 0.005 0.000 0.752 385 E HN 0.413 nan 8.360 nan 0.000 0.466 386 E N 0.539 120.748 120.200 0.016 0.000 2.274 386 E HA -0.148 4.203 4.350 0.002 0.000 0.194 386 E C 1.938 178.556 176.600 0.030 0.000 0.996 386 E CA 0.422 56.833 56.400 0.018 0.000 0.840 386 E CB -0.026 29.679 29.700 0.009 0.000 0.772 386 E HN 0.214 nan 8.360 nan 0.000 0.491 387 Q N 1.542 121.365 119.800 0.038 0.000 2.181 387 Q HA -0.146 4.195 4.340 0.002 0.000 0.205 387 Q C 1.610 177.668 176.000 0.097 0.000 0.980 387 Q CA 1.599 57.443 55.803 0.067 0.000 0.862 387 Q CB 0.004 28.773 28.738 0.052 0.000 0.905 387 Q HN 0.122 nan 8.270 nan 0.000 0.429 388 K N -0.318 120.123 120.400 0.069 0.000 2.280 388 K HA -0.057 4.264 4.320 0.002 0.000 0.202 388 K C 1.506 178.206 176.600 0.167 0.000 1.047 388 K CA 1.268 57.616 56.287 0.102 0.000 0.942 388 K CB 0.022 32.555 32.500 0.056 0.000 0.739 388 K HN 0.288 nan 8.250 nan 0.000 0.457 389 S N 0.241 116.005 115.700 0.107 0.000 2.572 389 S HA 0.207 4.678 4.470 0.002 0.000 0.228 389 S C 0.487 175.118 174.600 0.052 0.000 0.963 389 S CA -0.545 57.706 58.200 0.084 0.000 0.939 389 S CB -0.160 63.064 63.200 0.039 0.000 0.804 389 S HN 0.041 nan 8.310 nan 0.000 0.480 390 L N 2.402 123.676 121.223 0.085 0.000 2.418 390 L HA 0.384 4.725 4.340 0.002 0.000 0.265 390 L C -1.948 174.966 176.870 0.073 0.000 1.143 390 L CA -2.342 52.470 54.840 -0.047 0.000 0.809 390 L CB 0.538 42.478 42.059 -0.199 0.000 1.124 390 L HN -0.022 nan 8.230 nan 0.000 0.456 391 P HA -0.046 nan 4.420 nan 0.000 0.228 391 P C 0.769 178.237 177.300 0.279 0.000 1.748 391 P CA -0.165 62.949 63.100 0.023 0.000 0.909 391 P CB -0.419 31.251 31.700 -0.049 0.000 1.882 392 W N 0.815 122.346 121.300 0.384 0.000 2.392 392 W HA -0.166 4.495 4.660 0.002 0.000 0.279 392 W C 0.663 177.364 176.519 0.304 0.000 1.225 392 W CA 0.444 58.014 57.345 0.376 0.000 1.233 392 W CB -1.465 28.147 29.460 0.253 0.000 1.122 392 W HN 0.073 nan 8.180 nan 0.000 0.561 393 Q N 1.859 121.192 119.800 -0.778 0.000 2.061 393 Q HA -0.141 4.200 4.340 0.002 0.000 0.204 393 Q C 2.811 178.807 176.000 -0.007 0.000 0.984 393 Q CA 3.234 58.642 55.803 -0.659 0.000 0.846 393 Q CB -1.117 27.228 28.738 -0.655 0.000 0.902 393 Q HN 0.360 nan 8.270 nan 0.000 0.421 394 A N -0.064 122.792 122.820 0.061 0.000 1.972 394 A HA -0.146 4.175 4.320 0.002 0.000 0.219 394 A C 2.287 180.093 177.584 0.370 0.000 1.169 394 A CA 1.491 53.647 52.037 0.198 0.000 0.635 394 A CB -0.647 18.471 19.000 0.196 0.000 0.810 394 A HN 0.235 nan 8.150 nan 0.000 0.446 395 V N -1.119 119.046 119.914 0.419 0.000 2.323 395 V HA -0.239 3.882 4.120 0.002 0.000 0.244 395 V C 2.255 178.641 176.094 0.487 0.000 1.041 395 V CA 1.611 64.232 62.300 0.536 0.000 1.025 395 V CB -1.013 31.041 31.823 0.385 0.000 0.656 395 V HN 0.895 nan 8.190 nan 0.000 0.451 396 W N 1.545 123.025 121.300 0.300 0.000 2.358 396 W HA -0.176 4.485 4.660 0.002 0.000 0.303 396 W C 2.126 178.800 176.519 0.258 0.000 1.208 396 W CA 1.933 59.456 57.345 0.297 0.000 1.274 396 W CB -0.071 29.589 29.460 0.333 0.000 1.138 396 W HN 0.373 nan 8.180 nan 0.000 0.515 397 E N 0.347 120.585 120.200 0.064 0.000 2.110 397 E HA -0.294 4.057 4.350 0.002 0.000 0.193 397 E C 2.031 178.555 176.600 -0.128 0.000 0.988 397 E CA 1.700 58.031 56.400 -0.114 0.000 0.804 397 E CB -0.487 29.241 29.700 0.048 0.000 0.745 397 E HN 0.188 nan 8.360 nan 0.000 0.458 398 M N 0.176 119.770 119.600 -0.010 0.000 2.117 398 M HA -0.197 4.285 4.480 0.002 0.000 0.262 398 M C 2.017 178.194 176.300 -0.205 0.000 1.065 398 M CA 1.474 56.663 55.300 -0.184 0.000 1.114 398 M CB -0.451 31.874 32.600 -0.460 0.000 1.361 398 M HN 0.116 nan 8.290 nan 0.000 0.408 399 Y N -0.143 120.030 120.300 -0.211 0.000 2.151 399 Y HA -0.314 4.237 4.550 0.002 0.000 0.284 399 Y C 2.362 178.120 175.900 -0.236 0.000 1.166 399 Y CA 1.994 59.990 58.100 -0.174 0.000 1.163 399 Y CB -0.770 37.617 38.460 -0.122 0.000 0.974 399 Y HN 0.384 nan 8.280 nan 0.000 0.511 400 C N 0.017 119.065 119.300 -0.420 0.000 2.432 400 C HA -0.203 4.258 4.460 0.002 0.000 0.277 400 C C 2.759 177.586 174.990 -0.273 0.000 1.249 400 C CA 1.503 60.259 59.018 -0.437 0.000 1.725 400 C CB -1.156 26.298 27.740 -0.476 0.000 2.028 400 C HN 0.626 nan 8.230 nan 0.000 0.477 401 Q N 0.764 120.418 119.800 -0.243 0.000 2.050 401 Q HA -0.172 4.170 4.340 0.002 0.000 0.202 401 Q C 2.342 178.201 176.000 -0.235 0.000 0.980 401 Q CA 1.493 57.176 55.803 -0.199 0.000 0.840 401 Q CB -0.273 28.350 28.738 -0.190 0.000 0.898 401 Q HN 0.625 nan 8.270 nan 0.000 0.424 402 R N -0.765 119.553 120.500 -0.304 0.000 2.241 402 R HA -0.087 4.254 4.340 0.002 0.000 0.224 402 R C 1.119 177.151 176.300 -0.446 0.000 1.101 402 R CA 0.775 56.650 56.100 -0.374 0.000 0.995 402 R CB -0.052 29.987 30.300 -0.434 0.000 0.870 402 R HN 0.404 nan 8.270 nan 0.000 0.463 403 H N 0.361 119.207 119.070 -0.372 0.000 2.505 403 H HA 0.078 4.636 4.556 0.002 0.000 0.286 403 H C -0.413 174.771 175.328 -0.241 0.000 1.072 403 H CA -0.059 55.783 56.048 -0.343 0.000 1.141 403 H CB 0.390 29.874 29.762 -0.463 0.000 1.550 403 H HN 0.213 nan 8.280 nan 0.000 0.547 404 D N 1.283 121.610 120.400 -0.122 0.000 2.772 404 D HA -0.133 4.508 4.640 0.002 0.000 0.233 404 D C -0.312 175.946 176.300 -0.070 0.000 1.143 404 D CA 0.723 54.668 54.000 -0.092 0.000 0.700 404 D CB -1.385 39.366 40.800 -0.082 0.000 1.076 404 D HN 0.283 nan 8.370 nan 0.000 0.430 405 T N 0.400 114.902 114.554 -0.087 0.000 2.887 405 T HA 0.469 4.820 4.350 0.002 0.000 0.288 405 T C -2.424 172.252 174.700 -0.040 0.000 1.021 405 T CA -1.328 60.732 62.100 -0.067 0.000 1.000 405 T CB 2.583 71.382 68.868 -0.115 0.000 1.034 405 T HN -0.201 nan 8.240 nan 0.000 0.467 406 P HA 0.202 nan 4.420 nan 0.000 0.266 406 P C 0.038 177.401 177.300 0.104 0.000 1.195 406 P CA -0.088 63.072 63.100 0.100 0.000 0.768 406 P CB 0.452 32.285 31.700 0.222 0.000 0.838 407 A N 2.993 125.858 122.820 0.075 0.000 2.021 407 A HA 0.303 4.624 4.320 0.002 0.000 0.216 407 A C 1.218 178.936 177.584 0.223 0.000 1.163 407 A CA 1.659 53.734 52.037 0.064 0.000 0.676 407 A CB -0.657 18.346 19.000 0.006 0.000 0.818 407 A HN 0.615 nan 8.150 nan 0.000 0.453 408 G N -1.760 107.174 108.800 0.223 0.000 3.262 408 G HA2 0.381 4.342 3.960 0.002 0.000 0.229 408 G HA3 0.381 4.342 3.960 0.002 0.000 0.229 408 G C 0.946 175.973 174.900 0.211 0.000 1.280 408 G CA 0.658 45.894 45.100 0.228 0.000 0.951 408 G HN 0.510 nan 8.290 nan 0.000 0.589 409 S N -0.635 115.070 115.700 0.008 0.000 2.493 409 S HA -0.123 4.348 4.470 0.002 0.000 0.243 409 S C 1.628 176.019 174.600 -0.349 0.000 0.991 409 S CA 1.988 60.016 58.200 -0.286 0.000 0.957 409 S CB -0.328 62.759 63.200 -0.188 0.000 0.756 409 S HN 0.579 nan 8.310 nan 0.000 0.521 410 E N 2.067 122.202 120.200 -0.107 0.000 2.209 410 E HA -0.147 4.204 4.350 0.002 0.000 0.196 410 E C 1.802 178.409 176.600 0.013 0.000 0.993 410 E CA 1.373 57.749 56.400 -0.041 0.000 0.819 410 E CB -0.835 28.887 29.700 0.038 0.000 0.745 410 E HN 0.967 nan 8.360 nan 0.000 0.477 411 W N 0.837 122.171 121.300 0.057 0.000 2.341 411 W HA -0.170 4.491 4.660 0.002 0.000 0.283 411 W C 1.418 177.975 176.519 0.063 0.000 1.215 411 W CA 0.264 57.644 57.345 0.059 0.000 1.211 411 W CB -0.789 28.714 29.460 0.071 0.000 1.131 411 W HN 0.137 nan 8.180 nan 0.000 0.552 412 L N 2.189 123.166 121.223 -0.411 0.000 2.131 412 L HA -0.193 4.148 4.340 0.002 0.000 0.210 412 L C 2.519 179.376 176.870 -0.021 0.000 1.092 412 L CA 2.054 56.690 54.840 -0.339 0.000 0.759 412 L CB -0.710 40.993 42.059 -0.594 0.000 0.903 412 L HN -0.212 nan 8.230 nan 0.000 0.435 413 E N -0.696 119.498 120.200 -0.011 0.000 2.153 413 E HA -0.124 4.227 4.350 0.002 0.000 0.194 413 E C 2.285 178.949 176.600 0.107 0.000 0.988 413 E CA 1.258 57.684 56.400 0.043 0.000 0.811 413 E CB -0.455 29.262 29.700 0.029 0.000 0.746 413 E HN 0.492 nan 8.360 nan 0.000 0.466 414 S N 0.445 116.236 115.700 0.152 0.000 2.368 414 S HA -0.076 4.395 4.470 0.002 0.000 0.224 414 S C 2.227 176.956 174.600 0.215 0.000 1.029 414 S CA 0.904 59.208 58.200 0.173 0.000 0.988 414 S CB -0.177 63.127 63.200 0.174 0.000 0.838 414 S HN 0.062 nan 8.310 nan 0.000 0.462 415 V N 1.990 122.064 119.914 0.268 0.000 2.407 415 V HA -0.149 3.973 4.120 0.002 0.000 0.248 415 V C 2.420 178.674 176.094 0.267 0.000 1.055 415 V CA 1.603 64.082 62.300 0.297 0.000 1.049 415 V CB -0.600 31.450 31.823 0.379 0.000 0.662 415 V HN 0.350 nan 8.190 nan 0.000 0.455 416 R N 0.030 120.644 120.500 0.190 0.000 2.096 416 R HA -0.088 4.253 4.340 0.002 0.000 0.235 416 R C 2.420 178.814 176.300 0.157 0.000 1.127 416 R CA 1.413 57.606 56.100 0.155 0.000 0.968 416 R CB -0.541 29.817 30.300 0.096 0.000 0.861 416 R HN 0.535 nan 8.270 nan 0.000 0.440 417 A N 0.163 123.079 122.820 0.160 0.000 1.930 417 A HA -0.211 4.110 4.320 0.002 0.000 0.217 417 A C 1.944 179.646 177.584 0.197 0.000 1.175 417 A CA 1.118 53.245 52.037 0.149 0.000 0.627 417 A CB -0.647 18.434 19.000 0.134 0.000 0.815 417 A HN 0.456 nan 8.150 nan 0.000 0.443 418 Y N 0.496 120.857 120.300 0.101 0.000 2.293 418 Y HA -0.132 4.419 4.550 0.002 0.000 0.291 418 Y C 2.235 178.197 175.900 0.104 0.000 1.137 418 Y CA 1.903 60.065 58.100 0.103 0.000 1.202 418 Y CB -0.221 38.314 38.460 0.124 0.000 0.990 418 Y HN 0.534 nan 8.280 nan 0.000 0.537 419 E N 0.202 120.529 120.200 0.211 0.000 2.031 419 E HA -0.245 4.107 4.350 0.002 0.000 0.193 419 E C 2.284 178.897 176.600 0.021 0.000 0.994 419 E CA 1.504 57.973 56.400 0.115 0.000 0.800 419 E CB -0.165 29.647 29.700 0.186 0.000 0.752 419 E HN 0.380 nan 8.360 nan 0.000 0.447 420 K N 0.110 120.538 120.400 0.047 0.000 2.057 420 K HA -0.213 4.108 4.320 0.002 0.000 0.207 420 K C 2.190 178.782 176.600 -0.014 0.000 1.049 420 K CA 1.899 58.198 56.287 0.020 0.000 0.931 420 K CB -0.051 32.472 32.500 0.038 0.000 0.714 420 K HN 0.324 nan 8.250 nan 0.000 0.440 421 E N -0.361 119.825 120.200 -0.023 0.000 2.112 421 E HA -0.115 4.236 4.350 0.002 0.000 0.190 421 E C 1.637 178.170 176.600 -0.113 0.000 0.979 421 E CA 0.817 57.191 56.400 -0.044 0.000 0.814 421 E CB 0.168 29.865 29.700 -0.006 0.000 0.762 421 E HN 0.168 nan 8.360 nan 0.000 0.460 422 I N 0.490 120.916 120.570 -0.239 0.000 3.673 422 I HA 0.042 4.213 4.170 0.002 0.000 0.281 422 I C 2.395 178.363 176.117 -0.248 0.000 1.182 422 I CA 0.188 61.300 61.300 -0.312 0.000 1.391 422 I CB -0.621 36.955 38.000 -0.705 0.000 1.383 422 I HN 0.115 nan 8.210 nan 0.000 0.456 423 L N 1.399 122.458 121.223 -0.273 0.000 2.083 423 L HA -0.168 4.173 4.340 0.002 0.000 0.209 423 L C 2.663 179.499 176.870 -0.056 0.000 1.083 423 L CA 1.689 56.464 54.840 -0.109 0.000 0.752 423 L CB -0.720 41.344 42.059 0.009 0.000 0.899 423 L HN 0.306 nan 8.230 nan 0.000 0.433 424 S N 0.157 115.823 115.700 -0.057 0.000 2.440 424 S HA -0.163 4.308 4.470 0.002 0.000 0.238 424 S C 1.781 176.357 174.600 -0.039 0.000 1.010 424 S CA 0.757 58.932 58.200 -0.040 0.000 0.972 424 S CB -0.341 62.842 63.200 -0.029 0.000 0.774 424 S HN 0.473 nan 8.310 nan 0.000 0.501 425 R N 0.631 121.104 120.500 -0.046 0.000 2.359 425 R HA 0.334 4.675 4.340 0.002 0.000 0.231 425 R C 0.581 176.866 176.300 -0.025 0.000 0.913 425 R CA -0.141 55.939 56.100 -0.034 0.000 1.075 425 R CB 0.178 30.456 30.300 -0.037 0.000 1.087 425 R HN 0.414 nan 8.270 nan 0.000 0.515 426 R N 0.000 120.488 120.500 -0.021 0.000 2.786 426 R HA 0.000 4.341 4.340 0.002 0.000 0.208 426 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 426 R CB 0.000 30.309 30.300 0.015 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535