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 2f6a_1_A DATA FIRST_RESID 28 DATA SEQUENCE GSARDISSTN VTDLTVSPSK IEDGGKTTVK MTFDDKNGKI QNGDMIKVAW DATA SEQUENCE PTSGTVKIEG YSKTVPLTVK GEQVGQAVIT PDGATITFND KVEKLSDVSG DATA SEQUENCE FAEFEVQGRN LTQTNTSDDK VATITSGNKS TNVTVHKSEA GTSSVFYYKT DATA SEQUENCE GDMLPEDTTH VRWFLNINNE KSYVSKDITI KDQIQGGQQL DLSTLNINVT DATA SEQUENCE GTHSNYYSGQ SAITDFEKAF PGSKITVDNT KNTIDVTIPQ GYGSYNSFSI DATA SEQUENCE NYKTKITNEQ QKEFVNNSQA WYQEHGKEEV NGKSFNHTVH NINANAGIEG DATA SEQUENCE TVK 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.934 3.960 -0.043 0.000 0.244 28 G C 0.000 174.899 174.900 -0.002 0.000 0.946 28 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 29 S N 0.051 115.751 115.700 -0.001 0.000 2.610 29 S HA 0.911 5.355 4.470 -0.043 0.000 0.273 29 S C 0.400 175.001 174.600 0.001 0.000 1.274 29 S CA 0.023 58.221 58.200 -0.002 0.000 1.023 29 S CB 2.565 65.764 63.200 -0.002 0.000 0.962 29 S HN 1.766 nan 8.310 nan 0.000 0.523 30 A N 1.805 124.623 122.820 -0.002 0.000 2.479 30 A HA 0.862 5.157 4.320 -0.043 0.000 0.296 30 A C -0.537 177.047 177.584 -0.000 0.000 1.121 30 A CA -1.167 50.870 52.037 0.001 0.000 0.743 30 A CB 1.384 20.381 19.000 -0.005 0.000 1.323 30 A HN 0.860 nan 8.150 nan 0.000 0.415 31 R N 0.481 120.984 120.500 0.005 0.000 2.686 31 R HA 0.392 4.707 4.340 -0.043 0.000 0.283 31 R C -1.709 174.592 176.300 0.002 0.000 0.978 31 R CA -0.759 55.342 56.100 0.002 0.000 0.897 31 R CB 2.031 32.332 30.300 0.003 0.000 1.192 31 R HN 0.693 nan 8.270 nan 0.000 0.457 32 D N 3.985 124.381 120.400 -0.006 0.000 2.494 32 D HA 0.111 4.725 4.640 -0.043 0.000 0.217 32 D C 0.668 176.966 176.300 -0.004 0.000 1.153 32 D CA -0.289 53.705 54.000 -0.010 0.000 0.954 32 D CB 0.564 41.352 40.800 -0.020 0.000 1.034 32 D HN 0.563 nan 8.370 nan 0.000 0.518 33 I N 0.372 120.944 120.570 0.004 0.000 3.855 33 I HA 0.078 4.223 4.170 -0.043 0.000 0.327 33 I C 1.605 177.729 176.117 0.011 0.000 1.359 33 I CA -0.317 60.985 61.300 0.004 0.000 1.142 33 I CB 0.017 38.014 38.000 -0.005 0.000 1.041 33 I HN 0.053 nan 8.210 nan 0.000 0.403 34 S N 1.369 117.075 115.700 0.010 0.000 2.382 34 S HA -0.204 4.240 4.470 -0.043 0.000 0.228 34 S C 2.050 176.669 174.600 0.031 0.000 1.027 34 S CA 1.380 59.592 58.200 0.021 0.000 0.991 34 S CB -0.960 62.245 63.200 0.008 0.000 0.823 34 S HN 0.712 nan 8.310 nan 0.000 0.469 35 S N 1.408 117.120 115.700 0.020 0.000 2.555 35 S HA -0.015 4.429 4.470 -0.043 0.000 0.230 35 S C 1.639 176.255 174.600 0.026 0.000 0.978 35 S CA 0.927 59.140 58.200 0.022 0.000 0.934 35 S CB -0.818 62.389 63.200 0.012 0.000 0.766 35 S HN 0.843 nan 8.310 nan 0.000 0.533 36 T N -2.472 112.099 114.554 0.028 0.000 2.955 36 T HA 0.313 4.637 4.350 -0.043 0.000 0.251 36 T C 1.224 175.950 174.700 0.043 0.000 1.002 36 T CA -0.270 61.847 62.100 0.028 0.000 0.970 36 T CB -0.079 68.798 68.868 0.015 0.000 1.091 36 T HN 0.307 nan 8.240 nan 0.000 0.495 37 N N 0.747 119.483 118.700 0.061 0.000 2.210 37 N HA 0.222 4.936 4.740 -0.043 0.000 0.203 37 N C -0.221 175.389 175.510 0.166 0.000 1.175 37 N CA 0.070 53.181 53.050 0.101 0.000 0.894 37 N CB 1.452 39.993 38.487 0.091 0.000 1.041 37 N HN 0.204 nan 8.380 nan 0.000 0.506 38 V N 2.143 122.143 119.914 0.142 0.000 2.521 38 V HA 0.018 4.112 4.120 -0.043 0.000 0.286 38 V C 1.341 177.513 176.094 0.131 0.000 1.034 38 V CA 0.693 63.095 62.300 0.170 0.000 1.045 38 V CB 1.304 33.207 31.823 0.133 0.000 0.974 38 V HN 0.231 nan 8.190 nan 0.000 0.480 39 T N 2.822 117.460 114.554 0.139 0.000 2.904 39 T HA 0.121 4.445 4.350 -0.043 0.000 0.243 39 T C 0.248 174.990 174.700 0.071 0.000 1.024 39 T CA 0.371 62.524 62.100 0.088 0.000 1.158 39 T CB 0.169 69.079 68.868 0.070 0.000 0.867 39 T HN 0.680 nan 8.240 nan 0.000 0.429 40 D N 0.144 120.591 120.400 0.078 0.000 2.645 40 D HA 0.548 5.162 4.640 -0.043 0.000 0.228 40 D C -1.636 174.706 176.300 0.070 0.000 1.148 40 D CA -0.532 53.502 54.000 0.057 0.000 0.860 40 D CB 2.894 43.712 40.800 0.030 0.000 1.548 40 D HN 0.006 nan 8.370 nan 0.000 0.460 41 L N 1.522 122.777 121.223 0.054 0.000 2.388 41 L HA 0.342 4.656 4.340 -0.043 0.000 0.267 41 L C -0.877 176.008 176.870 0.026 0.000 0.995 41 L CA -0.049 54.824 54.840 0.056 0.000 0.864 41 L CB 1.339 43.443 42.059 0.075 0.000 1.216 41 L HN 0.223 nan 8.230 nan 0.000 0.430 42 T N 3.376 117.930 114.554 -0.000 0.000 2.829 42 T HA 0.660 4.984 4.350 -0.043 0.000 0.282 42 T C -0.522 174.153 174.700 -0.041 0.000 0.990 42 T CA -0.484 61.601 62.100 -0.024 0.000 1.028 42 T CB 1.835 70.676 68.868 -0.045 0.000 0.951 42 T HN 0.227 nan 8.240 nan 0.000 0.460 43 V N 2.677 122.572 119.914 -0.032 0.000 2.407 43 V HA 0.287 4.382 4.120 -0.043 0.000 0.291 43 V C 1.161 177.231 176.094 -0.041 0.000 1.018 43 V CA -0.369 61.907 62.300 -0.040 0.000 0.842 43 V CB 1.657 33.469 31.823 -0.018 0.000 0.996 43 V HN 1.049 nan 8.190 nan 0.000 0.426 44 S N 6.118 121.787 115.700 -0.052 0.000 2.361 44 S HA 0.049 4.493 4.470 -0.043 0.000 0.214 44 S C -1.303 173.274 174.600 -0.038 0.000 1.034 44 S CA 1.171 59.343 58.200 -0.048 0.000 1.025 44 S CB -0.408 62.760 63.200 -0.054 0.000 0.996 44 S HN 0.723 nan 8.310 nan 0.000 0.422 45 P HA 0.370 nan 4.420 nan 0.000 0.288 45 P C -0.276 177.010 177.300 -0.023 0.000 1.363 45 P CA -0.058 63.024 63.100 -0.030 0.000 0.837 45 P CB 1.337 33.019 31.700 -0.031 0.000 0.981 46 S N 2.773 118.461 115.700 -0.019 0.000 2.481 46 S HA -0.053 4.391 4.470 -0.043 0.000 0.231 46 S C 0.735 175.331 174.600 -0.007 0.000 0.996 46 S CA 0.717 58.910 58.200 -0.011 0.000 0.942 46 S CB -0.272 62.923 63.200 -0.009 0.000 0.768 46 S HN 0.384 nan 8.310 nan 0.000 0.520 47 K N 1.445 121.839 120.400 -0.011 0.000 2.535 47 K HA 0.483 4.777 4.320 -0.043 0.000 0.253 47 K C -0.842 175.754 176.600 -0.006 0.000 0.953 47 K CA -0.682 55.602 56.287 -0.005 0.000 0.863 47 K CB 0.855 33.347 32.500 -0.014 0.000 1.111 47 K HN 0.402 nan 8.250 nan 0.000 0.431 48 I N -0.676 119.898 120.570 0.007 0.000 3.067 48 I HA 0.540 4.685 4.170 -0.043 0.000 0.312 48 I C -0.228 175.913 176.117 0.041 0.000 1.073 48 I CA -0.991 60.314 61.300 0.009 0.000 1.016 48 I CB 1.768 39.768 38.000 -0.001 0.000 1.227 48 I HN 0.311 nan 8.210 nan 0.000 0.456 49 E N 1.237 121.462 120.200 0.041 0.000 2.312 49 E HA 0.161 4.485 4.350 -0.043 0.000 0.259 49 E C -1.148 175.477 176.600 0.042 0.000 1.122 49 E CA -0.487 55.956 56.400 0.071 0.000 0.922 49 E CB 0.766 30.504 29.700 0.063 0.000 1.109 49 E HN 0.604 nan 8.360 nan 0.000 0.442 50 D N -0.555 119.865 120.400 0.034 0.000 2.382 50 D HA 0.203 4.817 4.640 -0.043 0.000 0.259 50 D C 0.798 177.100 176.300 0.003 0.000 1.224 50 D CA 1.250 55.252 54.000 0.002 0.000 0.894 50 D CB 0.054 40.842 40.800 -0.020 0.000 1.127 50 D HN 0.591 nan 8.370 nan 0.000 0.487 51 G N 2.540 111.338 108.800 -0.003 0.000 2.157 51 G HA2 -0.143 3.791 3.960 -0.043 0.000 0.248 51 G HA3 -0.143 3.791 3.960 -0.043 0.000 0.248 51 G C 0.670 175.590 174.900 0.034 0.000 0.979 51 G CA 0.022 45.128 45.100 0.009 0.000 0.650 51 G HN 0.848 nan 8.290 nan 0.000 0.529 52 G N -0.306 108.508 108.800 0.024 0.000 2.539 52 G HA2 0.543 4.477 3.960 -0.043 0.000 0.258 52 G HA3 0.543 4.477 3.960 -0.043 0.000 0.258 52 G C 0.020 174.942 174.900 0.038 0.000 1.202 52 G CA -0.339 44.777 45.100 0.026 0.000 0.851 52 G HN 0.418 nan 8.290 nan 0.000 0.556 53 K N 0.103 120.526 120.400 0.037 0.000 2.110 53 K HA 0.567 4.861 4.320 -0.043 0.000 0.263 53 K C -0.645 175.964 176.600 0.015 0.000 0.975 53 K CA -0.310 56.015 56.287 0.063 0.000 0.895 53 K CB 1.715 34.242 32.500 0.045 0.000 1.060 53 K HN 0.434 nan 8.250 nan 0.000 0.448 54 T N 1.059 115.625 114.554 0.021 0.000 2.928 54 T HA 0.198 4.522 4.350 -0.043 0.000 0.296 54 T C -0.722 173.967 174.700 -0.019 0.000 1.000 54 T CA -0.832 61.259 62.100 -0.016 0.000 0.989 54 T CB 1.560 70.404 68.868 -0.039 0.000 1.005 54 T HN 0.396 nan 8.240 nan 0.000 0.442 55 T N 2.951 117.480 114.554 -0.042 0.000 2.723 55 T HA 0.419 4.743 4.350 -0.043 0.000 0.297 55 T C 0.216 174.838 174.700 -0.130 0.000 0.925 55 T CA -0.475 61.584 62.100 -0.068 0.000 1.030 55 T CB 0.227 69.059 68.868 -0.059 0.000 0.905 55 T HN 0.389 nan 8.240 nan 0.000 0.502 56 V N 4.626 124.389 119.914 -0.253 0.000 2.370 56 V HA 0.457 4.551 4.120 -0.043 0.000 0.283 56 V C 0.229 176.013 176.094 -0.517 0.000 1.023 56 V CA -0.799 61.286 62.300 -0.358 0.000 0.857 56 V CB 1.422 33.030 31.823 -0.358 0.000 0.985 56 V HN 0.711 nan 8.190 nan 0.000 0.443 57 K N 5.402 125.650 120.400 -0.253 0.000 2.358 57 K HA 0.573 4.868 4.320 -0.043 0.000 0.260 57 K C -0.996 175.591 176.600 -0.022 0.000 0.956 57 K CA -0.685 55.517 56.287 -0.141 0.000 0.834 57 K CB 1.366 33.803 32.500 -0.104 0.000 1.102 57 K HN 0.611 nan 8.250 nan 0.000 0.431 58 M N 3.991 123.646 119.600 0.093 0.000 2.181 58 M HA 0.301 4.756 4.480 -0.043 0.000 0.323 58 M C -1.341 175.140 176.300 0.302 0.000 1.004 58 M CA -0.055 55.364 55.300 0.199 0.000 0.941 58 M CB 1.378 34.136 32.600 0.263 0.000 1.579 58 M HN 0.567 nan 8.290 nan 0.000 0.427 59 T N 6.607 121.305 114.554 0.240 0.000 2.824 59 T HA 0.751 5.075 4.350 -0.043 0.000 0.280 59 T C -0.671 174.196 174.700 0.279 0.000 0.995 59 T CA -0.321 61.911 62.100 0.219 0.000 1.009 59 T CB 0.846 69.769 68.868 0.092 0.000 0.955 59 T HN 0.546 nan 8.240 nan 0.000 0.452 60 F N 0.196 120.232 119.950 0.144 0.000 2.599 60 F HA 0.851 5.352 4.527 -0.043 0.000 0.311 60 F C -1.290 174.561 175.800 0.085 0.000 1.076 60 F CA -1.324 56.744 58.000 0.113 0.000 0.937 60 F CB 1.548 40.634 39.000 0.144 0.000 1.282 60 F HN 0.581 nan 8.300 nan 0.000 0.460 61 D N -0.857 119.659 120.400 0.193 0.000 2.602 61 D HA 0.255 4.869 4.640 -0.043 0.000 0.236 61 D C -1.301 175.069 176.300 0.118 0.000 1.209 61 D CA -0.715 53.334 54.000 0.082 0.000 0.831 61 D CB 1.483 42.288 40.800 0.009 0.000 1.478 61 D HN 0.569 nan 8.370 nan 0.000 0.438 62 D N -0.343 120.095 120.400 0.062 0.000 2.561 62 D HA 0.036 4.650 4.640 -0.043 0.000 0.232 62 D C 0.544 176.854 176.300 0.016 0.000 1.198 62 D CA -0.349 53.670 54.000 0.031 0.000 0.826 62 D CB 0.309 41.108 40.800 -0.001 0.000 0.992 62 D HN 0.429 nan 8.370 nan 0.000 0.490 63 K N 0.117 120.531 120.400 0.023 0.000 2.487 63 K HA 0.080 4.374 4.320 -0.043 0.000 0.192 63 K C 0.444 177.053 176.600 0.015 0.000 1.027 63 K CA 0.161 56.457 56.287 0.015 0.000 1.054 63 K CB 0.185 32.694 32.500 0.014 0.000 0.824 63 K HN -0.007 nan 8.250 nan 0.000 0.510 64 N N -0.388 118.322 118.700 0.018 0.000 2.116 64 N HA 0.114 4.828 4.740 -0.043 0.000 0.230 64 N C -0.836 174.679 175.510 0.008 0.000 1.326 64 N CA 0.175 53.234 53.050 0.014 0.000 0.867 64 N CB 2.048 40.548 38.487 0.021 0.000 1.174 64 N HN 0.154 nan 8.380 nan 0.000 0.506 65 G N 0.825 109.626 108.800 0.003 0.000 2.219 65 G HA2 0.016 3.950 3.960 -0.043 0.000 0.304 65 G HA3 0.016 3.950 3.960 -0.043 0.000 0.304 65 G C -1.243 173.643 174.900 -0.023 0.000 1.712 65 G CA -0.816 44.279 45.100 -0.009 0.000 0.905 65 G HN -0.009 nan 8.290 nan 0.000 0.706 66 K N 2.058 122.440 120.400 -0.030 0.000 2.412 66 K HA 0.327 4.621 4.320 -0.043 0.000 0.281 66 K C 0.530 177.081 176.600 -0.082 0.000 1.027 66 K CA -0.335 55.925 56.287 -0.046 0.000 0.989 66 K CB 0.354 32.833 32.500 -0.035 0.000 0.935 66 K HN 0.398 nan 8.250 nan 0.000 0.475 67 I N 4.797 125.288 120.570 -0.132 0.000 2.452 67 I HA -0.007 4.137 4.170 -0.043 0.000 0.287 67 I C 0.432 176.446 176.117 -0.173 0.000 1.079 67 I CA 0.182 61.334 61.300 -0.246 0.000 1.387 67 I CB 0.944 38.655 38.000 -0.482 0.000 1.404 67 I HN 0.605 nan 8.210 nan 0.000 0.522 68 Q N 4.468 124.190 119.800 -0.129 0.000 2.486 68 Q HA 0.325 4.640 4.340 -0.043 0.000 0.274 68 Q C -0.302 175.693 176.000 -0.008 0.000 1.076 68 Q CA -1.000 54.770 55.803 -0.054 0.000 0.872 68 Q CB 1.438 30.157 28.738 -0.031 0.000 1.383 68 Q HN 0.564 nan 8.270 nan 0.000 0.478 69 N N -0.283 118.427 118.700 0.017 0.000 2.452 69 N HA 0.119 4.833 4.740 -0.043 0.000 0.266 69 N C 0.171 175.706 175.510 0.042 0.000 1.175 69 N CA 1.031 54.108 53.050 0.044 0.000 0.945 69 N CB 0.169 38.674 38.487 0.031 0.000 1.063 69 N HN 0.824 nan 8.380 nan 0.000 0.472 70 G N 3.012 111.851 108.800 0.065 0.000 2.278 70 G HA2 -0.218 3.716 3.960 -0.043 0.000 0.210 70 G HA3 -0.218 3.716 3.960 -0.043 0.000 0.210 70 G C -0.271 174.668 174.900 0.066 0.000 1.000 70 G CA -0.393 44.735 45.100 0.047 0.000 0.635 70 G HN 0.618 nan 8.290 nan 0.000 0.495 71 D N 1.287 121.746 120.400 0.099 0.000 2.488 71 D HA 0.487 5.102 4.640 -0.043 0.000 0.238 71 D C 0.783 177.216 176.300 0.223 0.000 1.138 71 D CA 0.954 55.027 54.000 0.121 0.000 0.873 71 D CB 0.461 41.288 40.800 0.045 0.000 1.183 71 D HN 0.365 nan 8.370 nan 0.000 0.458 72 M N 2.443 122.111 119.600 0.113 0.000 2.327 72 M HA 0.348 4.802 4.480 -0.043 0.000 0.298 72 M C -0.881 175.428 176.300 0.015 0.000 1.065 72 M CA -0.849 54.474 55.300 0.038 0.000 0.916 72 M CB 2.343 34.927 32.600 -0.027 0.000 1.630 72 M HN 0.030 nan 8.290 nan 0.000 0.442 73 I N 3.466 124.015 120.570 -0.035 0.000 2.315 73 I HA 0.373 4.517 4.170 -0.043 0.000 0.291 73 I C -0.025 176.049 176.117 -0.071 0.000 1.006 73 I CA -0.344 60.926 61.300 -0.051 0.000 1.265 73 I CB 1.115 39.055 38.000 -0.100 0.000 1.387 73 I HN 0.585 nan 8.210 nan 0.000 0.475 74 K N 6.510 126.877 120.400 -0.055 0.000 2.307 74 K HA 0.468 4.762 4.320 -0.043 0.000 0.263 74 K C -1.366 175.186 176.600 -0.080 0.000 0.973 74 K CA -0.505 55.728 56.287 -0.090 0.000 0.846 74 K CB 1.854 34.295 32.500 -0.099 0.000 1.100 74 K HN 0.333 nan 8.250 nan 0.000 0.438 75 V N 3.502 123.346 119.914 -0.116 0.000 2.350 75 V HA 0.498 4.592 4.120 -0.043 0.000 0.276 75 V C 0.129 175.988 176.094 -0.392 0.000 1.028 75 V CA -0.774 61.469 62.300 -0.094 0.000 0.860 75 V CB 1.033 32.942 31.823 0.144 0.000 0.990 75 V HN 0.842 nan 8.190 nan 0.000 0.453 76 A N 5.312 127.961 122.820 -0.285 0.000 2.330 76 A HA 1.051 5.345 4.320 -0.043 0.000 0.329 76 A C -1.226 176.255 177.584 -0.173 0.000 1.135 76 A CA -0.578 51.203 52.037 -0.427 0.000 0.817 76 A CB 1.451 20.316 19.000 -0.225 0.000 1.269 76 A HN 1.122 nan 8.150 nan 0.000 0.469 77 W N -0.674 120.645 121.300 0.031 0.000 3.066 77 W HA 0.659 5.294 4.660 -0.043 0.000 0.330 77 W C -3.107 173.420 176.519 0.014 0.000 1.253 77 W CA -2.582 54.781 57.345 0.030 0.000 1.187 77 W CB -0.260 29.227 29.460 0.044 0.000 1.434 77 W HN 0.453 nan 8.180 nan 0.000 0.572 78 P HA 0.074 nan 4.420 nan 0.000 0.263 78 P C 0.602 178.038 177.300 0.228 0.000 1.195 78 P CA 0.648 63.862 63.100 0.190 0.000 0.762 78 P CB 1.054 32.827 31.700 0.121 0.000 0.799 79 T N -1.570 113.075 114.554 0.153 0.000 2.959 79 T HA 0.185 4.509 4.350 -0.043 0.000 0.254 79 T C 0.639 175.381 174.700 0.069 0.000 1.003 79 T CA -0.003 62.179 62.100 0.137 0.000 0.950 79 T CB -0.035 68.896 68.868 0.106 0.000 1.090 79 T HN 0.540 nan 8.240 nan 0.000 0.503 80 S N -0.751 114.979 115.700 0.049 0.000 2.588 80 S HA 0.835 5.279 4.470 -0.043 0.000 0.275 80 S C 0.246 174.858 174.600 0.020 0.000 1.130 80 S CA -0.249 57.967 58.200 0.026 0.000 0.855 80 S CB 1.760 64.971 63.200 0.017 0.000 1.116 80 S HN 1.326 nan 8.310 nan 0.000 0.472 81 G N 0.858 109.663 108.800 0.009 0.000 2.460 81 G HA2 -0.118 3.817 3.960 -0.043 0.000 0.207 81 G HA3 -0.118 3.817 3.960 -0.043 0.000 0.207 81 G C 0.609 175.509 174.900 -0.001 0.000 1.170 81 G CA 0.621 45.724 45.100 0.004 0.000 1.151 81 G HN 1.599 nan 8.290 nan 0.000 0.575 82 T N -0.234 114.319 114.554 -0.002 0.000 3.051 82 T HA 0.406 4.730 4.350 -0.043 0.000 0.255 82 T C 0.690 175.384 174.700 -0.010 0.000 1.085 82 T CA 1.851 63.946 62.100 -0.009 0.000 1.109 82 T CB -0.325 68.537 68.868 -0.010 0.000 0.921 82 T HN 1.349 nan 8.240 nan 0.000 0.488 83 V N 1.843 121.757 119.914 -0.001 0.000 2.407 83 V HA 0.585 4.679 4.120 -0.043 0.000 0.291 83 V C -0.487 175.611 176.094 0.007 0.000 1.018 83 V CA -1.274 61.026 62.300 -0.001 0.000 0.842 83 V CB 1.407 33.234 31.823 0.007 0.000 0.996 83 V HN 0.117 nan 8.190 nan 0.000 0.426 84 K N 4.606 125.000 120.400 -0.011 0.000 2.292 84 K HA 0.678 4.972 4.320 -0.043 0.000 0.257 84 K C -1.418 175.146 176.600 -0.058 0.000 0.940 84 K CA -0.772 55.509 56.287 -0.010 0.000 0.811 84 K CB 1.614 34.104 32.500 -0.016 0.000 1.120 84 K HN 0.559 nan 8.250 nan 0.000 0.428 85 I N 3.983 124.509 120.570 -0.073 0.000 2.382 85 I HA 0.247 4.391 4.170 -0.043 0.000 0.286 85 I C -0.610 175.264 176.117 -0.405 0.000 1.002 85 I CA -0.426 60.697 61.300 -0.296 0.000 1.135 85 I CB 1.531 39.285 38.000 -0.409 0.000 1.288 85 I HN 0.683 nan 8.210 nan 0.000 0.448 86 E N 4.656 124.619 120.200 -0.394 0.000 2.141 86 E HA 0.436 4.760 4.350 -0.043 0.000 0.259 86 E C 0.289 176.615 176.600 -0.456 0.000 0.883 86 E CA -0.486 55.724 56.400 -0.318 0.000 0.744 86 E CB 1.988 31.538 29.700 -0.250 0.000 1.150 86 E HN 0.757 nan 8.360 nan 0.000 0.420 87 G N 2.390 110.979 108.800 -0.351 0.000 2.403 87 G HA2 0.108 4.042 3.960 -0.043 0.000 0.259 87 G HA3 0.108 4.042 3.960 -0.043 0.000 0.259 87 G C -0.622 174.206 174.900 -0.120 0.000 1.244 87 G CA -0.207 44.759 45.100 -0.223 0.000 0.849 87 G HN 0.427 nan 8.290 nan 0.000 0.532 88 Y N 1.390 121.698 120.300 0.014 0.000 2.465 88 Y HA 0.092 4.616 4.550 -0.043 0.000 0.331 88 Y C 1.428 177.345 175.900 0.029 0.000 1.102 88 Y CA 0.290 58.407 58.100 0.029 0.000 1.358 88 Y CB 0.916 39.401 38.460 0.042 0.000 1.213 88 Y HN 0.382 nan 8.280 nan 0.000 0.525 89 S N 5.750 121.544 115.700 0.156 0.000 2.560 89 S HA 0.090 4.535 4.470 -0.043 0.000 0.323 89 S C 0.014 174.668 174.600 0.089 0.000 1.191 89 S CA -0.160 58.093 58.200 0.089 0.000 1.231 89 S CB -0.478 62.761 63.200 0.065 0.000 1.224 89 S HN 0.458 nan 8.310 nan 0.000 0.545 90 K N 1.570 122.009 120.400 0.065 0.000 2.443 90 K HA 0.510 4.804 4.320 -0.043 0.000 0.251 90 K C -0.920 175.692 176.600 0.019 0.000 0.972 90 K CA -0.815 55.506 56.287 0.056 0.000 0.833 90 K CB 2.174 34.728 32.500 0.089 0.000 1.317 90 K HN 0.249 nan 8.250 nan 0.000 0.441 91 T N 1.133 115.699 114.554 0.020 0.000 2.963 91 T HA 0.275 4.599 4.350 -0.043 0.000 0.328 91 T C -0.806 173.900 174.700 0.009 0.000 1.048 91 T CA -0.601 61.498 62.100 -0.001 0.000 1.033 91 T CB 0.835 69.698 68.868 -0.008 0.000 1.010 91 T HN 0.161 nan 8.240 nan 0.000 0.469 92 V N 6.023 125.943 119.914 0.010 0.000 2.357 92 V HA 0.441 4.535 4.120 -0.043 0.000 0.284 92 V C -2.214 173.871 176.094 -0.014 0.000 1.018 92 V CA -2.276 60.032 62.300 0.015 0.000 0.841 92 V CB 1.248 33.099 31.823 0.046 0.000 0.991 92 V HN 0.596 nan 8.190 nan 0.000 0.437 93 P HA 0.321 nan 4.420 nan 0.000 0.286 93 P C -0.575 176.709 177.300 -0.027 0.000 1.269 93 P CA -0.386 62.697 63.100 -0.028 0.000 0.787 93 P CB 1.066 32.757 31.700 -0.015 0.000 0.920 94 L N 3.776 124.979 121.223 -0.033 0.000 2.407 94 L HA 0.217 4.531 4.340 -0.043 0.000 0.282 94 L C 0.922 177.805 176.870 0.021 0.000 1.110 94 L CA 0.336 55.173 54.840 -0.005 0.000 0.863 94 L CB -0.373 41.713 42.059 0.044 0.000 1.207 94 L HN 0.449 nan 8.230 nan 0.000 0.454 95 T N 0.664 115.224 114.554 0.011 0.000 2.824 95 T HA 0.633 4.958 4.350 -0.043 0.000 0.282 95 T C -0.560 174.154 174.700 0.022 0.000 0.993 95 T CA -0.811 61.301 62.100 0.020 0.000 0.967 95 T CB 2.255 71.130 68.868 0.013 0.000 0.960 95 T HN 0.185 nan 8.240 nan 0.000 0.441 96 V N 4.857 124.790 119.914 0.031 0.000 2.638 96 V HA 0.558 4.653 4.120 -0.043 0.000 0.306 96 V C 0.020 176.129 176.094 0.025 0.000 1.052 96 V CA -1.026 61.291 62.300 0.028 0.000 0.885 96 V CB 1.304 33.148 31.823 0.035 0.000 0.999 96 V HN 1.170 nan 8.190 nan 0.000 0.424 97 K N 4.635 125.048 120.400 0.021 0.000 3.078 97 K HA -0.200 4.094 4.320 -0.043 0.000 0.261 97 K C 0.847 177.458 176.600 0.018 0.000 0.947 97 K CA 1.321 57.619 56.287 0.019 0.000 0.702 97 K CB -2.288 30.223 32.500 0.018 0.000 1.318 97 K HN 2.291 nan 8.250 nan 0.000 0.473 98 G N -0.875 107.936 108.800 0.018 0.000 2.159 98 G HA2 -0.284 3.650 3.960 -0.043 0.000 0.256 98 G HA3 -0.284 3.650 3.960 -0.043 0.000 0.256 98 G C -0.367 174.544 174.900 0.018 0.000 0.977 98 G CA 0.481 45.591 45.100 0.017 0.000 0.652 98 G HN 0.539 nan 8.290 nan 0.000 0.531 99 E N 0.250 120.464 120.200 0.022 0.000 2.145 99 E HA 0.279 4.604 4.350 -0.043 0.000 0.270 99 E C -0.059 176.560 176.600 0.032 0.000 0.906 99 E CA -0.566 55.850 56.400 0.026 0.000 0.761 99 E CB 1.403 31.120 29.700 0.029 0.000 1.116 99 E HN 0.454 nan 8.360 nan 0.000 0.408 100 Q N 2.974 122.791 119.800 0.028 0.000 2.431 100 Q HA 0.075 4.389 4.340 -0.043 0.000 0.234 100 Q C 1.019 177.047 176.000 0.047 0.000 1.203 100 Q CA -0.168 55.652 55.803 0.029 0.000 0.902 100 Q CB 0.260 29.007 28.738 0.015 0.000 1.455 100 Q HN 0.472 nan 8.270 nan 0.000 0.515 101 V N 0.755 120.714 119.914 0.075 0.000 3.052 101 V HA 0.395 4.490 4.120 -0.043 0.000 0.254 101 V C 0.676 176.883 176.094 0.189 0.000 1.100 101 V CA 0.902 63.280 62.300 0.129 0.000 1.112 101 V CB 0.123 32.037 31.823 0.152 0.000 0.738 101 V HN 0.564 nan 8.190 nan 0.000 0.469 102 G N -0.871 107.984 108.800 0.092 0.000 2.645 102 G HA2 0.589 4.523 3.960 -0.043 0.000 0.292 102 G HA3 0.589 4.523 3.960 -0.043 0.000 0.292 102 G C -1.979 172.838 174.900 -0.137 0.000 1.415 102 G CA -0.569 44.483 45.100 -0.080 0.000 0.785 102 G HN 0.256 nan 8.290 nan 0.000 0.483 103 Q N -0.728 118.923 119.800 -0.249 0.000 2.295 103 Q HA 0.583 4.898 4.340 -0.043 0.000 0.268 103 Q C -1.149 174.727 176.000 -0.206 0.000 1.010 103 Q CA -0.848 54.854 55.803 -0.169 0.000 0.856 103 Q CB 2.127 30.796 28.738 -0.114 0.000 1.349 103 Q HN 1.026 nan 8.270 nan 0.000 0.412 104 A N 3.324 126.063 122.820 -0.135 0.000 2.269 104 A HA 0.572 4.866 4.320 -0.043 0.000 0.302 104 A C -0.710 176.810 177.584 -0.107 0.000 1.266 104 A CA -0.355 51.612 52.037 -0.116 0.000 0.894 104 A CB 0.608 19.590 19.000 -0.029 0.000 1.147 104 A HN 0.421 nan 8.150 nan 0.000 0.537 105 V N 4.948 124.780 119.914 -0.137 0.000 2.347 105 V HA 0.347 4.441 4.120 -0.043 0.000 0.280 105 V C -0.227 175.772 176.094 -0.158 0.000 1.021 105 V CA -0.099 62.129 62.300 -0.120 0.000 0.847 105 V CB 0.873 32.632 31.823 -0.107 0.000 0.990 105 V HN 0.722 nan 8.190 nan 0.000 0.444 106 I N 4.338 124.823 120.570 -0.141 0.000 2.354 106 I HA 0.594 4.739 4.170 -0.043 0.000 0.292 106 I C 0.087 176.173 176.117 -0.051 0.000 0.989 106 I CA -0.022 61.178 61.300 -0.166 0.000 1.188 106 I CB 1.918 39.785 38.000 -0.222 0.000 1.342 106 I HN 0.525 nan 8.210 nan 0.000 0.457 107 T N 6.167 120.717 114.554 -0.007 0.000 2.893 107 T HA 0.302 4.626 4.350 -0.043 0.000 0.293 107 T C -1.979 172.820 174.700 0.165 0.000 1.027 107 T CA -1.292 60.830 62.100 0.038 0.000 0.988 107 T CB 2.105 70.966 68.868 -0.012 0.000 1.043 107 T HN 0.337 nan 8.240 nan 0.000 0.461 108 P HA -0.100 nan 4.420 nan 0.000 0.223 108 P C 0.352 177.845 177.300 0.321 0.000 1.140 108 P CA 1.178 64.365 63.100 0.145 0.000 0.783 108 P CB 0.291 32.001 31.700 0.017 0.000 0.759 109 D N -1.220 119.322 120.400 0.236 0.000 2.407 109 D HA 0.276 4.891 4.640 -0.043 0.000 0.208 109 D C 1.190 177.424 176.300 -0.109 0.000 1.083 109 D CA 0.564 54.661 54.000 0.161 0.000 0.844 109 D CB 1.084 41.907 40.800 0.037 0.000 0.967 109 D HN 0.166 nan 8.370 nan 0.000 0.506 110 G N 0.026 108.696 108.800 -0.216 0.000 2.376 110 G HA2 0.458 4.392 3.960 -0.043 0.000 0.302 110 G HA3 0.458 4.392 3.960 -0.043 0.000 0.302 110 G C -1.692 172.910 174.900 -0.496 0.000 1.586 110 G CA -0.337 44.302 45.100 -0.768 0.000 0.907 110 G HN 0.144 nan 8.290 nan 0.000 0.655 111 A N 0.500 122.939 122.820 -0.635 0.000 2.317 111 A HA 0.948 5.242 4.320 -0.043 0.000 0.327 111 A C 0.099 177.525 177.584 -0.263 0.000 1.178 111 A CA -0.353 51.463 52.037 -0.367 0.000 0.817 111 A CB 1.366 20.124 19.000 -0.403 0.000 1.189 111 A HN 1.252 nan 8.150 nan 0.000 0.489 112 T N 3.373 117.802 114.554 -0.207 0.000 2.928 112 T HA 0.498 4.822 4.350 -0.043 0.000 0.296 112 T C -0.594 173.995 174.700 -0.184 0.000 1.000 112 T CA -0.289 61.708 62.100 -0.172 0.000 0.989 112 T CB 0.903 69.681 68.868 -0.151 0.000 1.005 112 T HN 0.436 nan 8.240 nan 0.000 0.442 113 I N 3.323 123.764 120.570 -0.215 0.000 2.354 113 I HA 0.363 4.507 4.170 -0.043 0.000 0.286 113 I C 0.164 176.003 176.117 -0.463 0.000 1.007 113 I CA -0.621 60.468 61.300 -0.352 0.000 1.167 113 I CB 0.701 38.447 38.000 -0.423 0.000 1.320 113 I HN 0.548 nan 8.210 nan 0.000 0.458 114 T N 6.536 120.831 114.554 -0.431 0.000 2.771 114 T HA 0.604 4.928 4.350 -0.043 0.000 0.281 114 T C -0.290 174.163 174.700 -0.411 0.000 0.982 114 T CA -0.268 61.640 62.100 -0.319 0.000 0.978 114 T CB 0.857 69.633 68.868 -0.153 0.000 0.930 114 T HN 0.121 nan 8.240 nan 0.000 0.447 115 F N 2.507 122.418 119.950 -0.065 0.000 2.399 115 F HA 0.423 4.924 4.527 -0.043 0.000 0.334 115 F C 1.198 176.982 175.800 -0.025 0.000 1.097 115 F CA -1.045 56.929 58.000 -0.042 0.000 1.076 115 F CB 1.013 39.985 39.000 -0.045 0.000 1.162 115 F HN 0.409 nan 8.300 nan 0.000 0.495 116 N N 1.087 119.885 118.700 0.164 0.000 2.405 116 N HA 0.057 4.771 4.740 -0.043 0.000 0.269 116 N C 0.480 176.042 175.510 0.087 0.000 1.249 116 N CA -0.159 52.945 53.050 0.090 0.000 0.974 116 N CB 0.538 39.060 38.487 0.058 0.000 1.204 116 N HN 0.656 nan 8.380 nan 0.000 0.565 117 D N -0.771 119.661 120.400 0.053 0.000 2.363 117 D HA -0.042 4.573 4.640 -0.043 0.000 0.220 117 D C 0.527 176.850 176.300 0.037 0.000 0.994 117 D CA 1.066 55.090 54.000 0.039 0.000 0.890 117 D CB -0.024 40.792 40.800 0.026 0.000 0.906 117 D HN 0.336 nan 8.370 nan 0.000 0.530 118 K N -0.148 120.280 120.400 0.046 0.000 2.525 118 K HA 0.080 4.374 4.320 -0.043 0.000 0.192 118 K C 1.280 177.910 176.600 0.049 0.000 1.029 118 K CA 0.051 56.364 56.287 0.043 0.000 1.029 118 K CB 0.521 33.047 32.500 0.043 0.000 0.814 118 K HN 0.097 nan 8.250 nan 0.000 0.503 119 V N 0.726 120.674 119.914 0.057 0.000 3.644 119 V HA -0.008 4.086 4.120 -0.043 0.000 0.267 119 V C 0.789 176.891 176.094 0.012 0.000 1.277 119 V CA 0.605 62.934 62.300 0.047 0.000 1.096 119 V CB 0.105 31.972 31.823 0.073 0.000 0.828 119 V HN 0.204 nan 8.190 nan 0.000 0.446 120 E N 0.993 121.199 120.200 0.011 0.000 2.405 120 E HA -0.053 4.271 4.350 -0.043 0.000 0.194 120 E C 1.046 177.647 176.600 0.001 0.000 1.149 120 E CA 0.195 56.595 56.400 -0.001 0.000 0.933 120 E CB 0.008 29.709 29.700 0.002 0.000 1.028 120 E HN 0.731 nan 8.360 nan 0.000 0.487 121 K N -0.330 120.073 120.400 0.006 0.000 2.520 121 K HA 0.224 4.518 4.320 -0.043 0.000 0.206 121 K C -0.018 176.586 176.600 0.006 0.000 1.122 121 K CA -0.163 56.128 56.287 0.006 0.000 1.045 121 K CB 0.571 33.077 32.500 0.010 0.000 0.932 121 K HN -0.061 nan 8.250 nan 0.000 0.571 122 L N 1.488 122.714 121.223 0.004 0.000 2.346 122 L HA 0.469 4.783 4.340 -0.043 0.000 0.276 122 L C -0.561 176.307 176.870 -0.003 0.000 1.006 122 L CA -0.904 53.939 54.840 0.005 0.000 0.817 122 L CB 2.110 44.178 42.059 0.014 0.000 1.272 122 L HN 0.025 nan 8.230 nan 0.000 0.421 123 S N -0.070 115.629 115.700 -0.002 0.000 2.689 123 S HA 0.370 4.814 4.470 -0.043 0.000 0.306 123 S C -0.608 173.990 174.600 -0.004 0.000 1.104 123 S CA -0.584 57.613 58.200 -0.005 0.000 0.973 123 S CB 1.573 64.770 63.200 -0.004 0.000 1.121 123 S HN 0.753 nan 8.310 nan 0.000 0.523 124 D N 0.533 120.930 120.400 -0.006 0.000 2.708 124 D HA -0.118 4.496 4.640 -0.043 0.000 0.236 124 D C -0.573 175.721 176.300 -0.009 0.000 1.146 124 D CA 0.457 54.453 54.000 -0.006 0.000 0.662 124 D CB -1.374 39.423 40.800 -0.005 0.000 1.059 124 D HN 0.243 nan 8.370 nan 0.000 0.428 125 V N 0.848 120.757 119.914 -0.007 0.000 2.470 125 V HA 0.349 4.443 4.120 -0.043 0.000 0.276 125 V C 0.836 176.909 176.094 -0.036 0.000 1.040 125 V CA 0.144 62.441 62.300 -0.004 0.000 1.008 125 V CB 1.478 33.309 31.823 0.015 0.000 0.990 125 V HN 0.395 nan 8.190 nan 0.000 0.477 126 S N 3.065 118.703 115.700 -0.104 0.000 2.668 126 S HA 0.889 5.334 4.470 -0.043 0.000 0.277 126 S C -0.335 174.048 174.600 -0.362 0.000 1.170 126 S CA -0.100 57.957 58.200 -0.239 0.000 0.994 126 S CB 1.843 64.968 63.200 -0.124 0.000 1.051 126 S HN 1.152 nan 8.310 nan 0.000 0.484 127 G N 1.380 109.666 108.800 -0.857 0.000 2.782 127 G HA2 0.852 4.786 3.960 -0.043 0.000 0.304 127 G HA3 0.852 4.786 3.960 -0.043 0.000 0.304 127 G C -1.385 173.201 174.900 -0.524 0.000 1.315 127 G CA -0.844 43.860 45.100 -0.660 0.000 0.791 127 G HN 1.322 nan 8.290 nan 0.000 0.519 128 F N -2.482 117.382 119.950 -0.143 0.000 2.685 128 F HA 0.880 5.381 4.527 -0.043 0.000 0.315 128 F C -0.483 175.482 175.800 0.275 0.000 1.126 128 F CA -1.458 56.605 58.000 0.106 0.000 0.950 128 F CB 1.897 40.913 39.000 0.026 0.000 1.360 128 F HN 0.943 nan 8.300 nan 0.000 0.469 129 A N 1.539 124.643 122.820 0.474 0.000 2.605 129 A HA 0.526 4.820 4.320 -0.043 0.000 0.293 129 A C -1.314 176.507 177.584 0.394 0.000 1.216 129 A CA -0.382 51.894 52.037 0.398 0.000 0.742 129 A CB 0.648 19.903 19.000 0.424 0.000 1.170 129 A HN 0.834 nan 8.150 nan 0.000 0.443 130 E N 2.294 122.737 120.200 0.406 0.000 2.156 130 E HA 0.711 5.036 4.350 -0.043 0.000 0.279 130 E C -1.251 175.472 176.600 0.206 0.000 0.965 130 E CA -0.455 56.040 56.400 0.158 0.000 0.789 130 E CB 0.869 30.711 29.700 0.237 0.000 1.098 130 E HN 0.605 nan 8.360 nan 0.000 0.397 131 F N 0.452 120.494 119.950 0.153 0.000 2.668 131 F HA 0.465 4.966 4.527 -0.043 0.000 0.309 131 F C -0.719 175.143 175.800 0.103 0.000 1.117 131 F CA -1.190 56.889 58.000 0.130 0.000 0.951 131 F CB 0.870 39.962 39.000 0.153 0.000 1.323 131 F HN 0.174 nan 8.300 nan 0.000 0.451 132 E N 1.471 121.868 120.200 0.329 0.000 2.249 132 E HA 0.613 4.937 4.350 -0.043 0.000 0.280 132 E C -1.283 175.535 176.600 0.363 0.000 1.016 132 E CA -0.896 55.647 56.400 0.238 0.000 0.830 132 E CB 2.441 32.218 29.700 0.129 0.000 1.081 132 E HN 0.493 nan 8.360 nan 0.000 0.395 133 V N 3.206 123.244 119.914 0.207 0.000 2.638 133 V HA 0.146 4.240 4.120 -0.043 0.000 0.306 133 V C -0.285 175.798 176.094 -0.018 0.000 1.052 133 V CA -0.842 61.466 62.300 0.015 0.000 0.885 133 V CB 1.846 33.520 31.823 -0.248 0.000 0.999 133 V HN 0.642 nan 8.190 nan 0.000 0.424 134 Q N 2.056 121.760 119.800 -0.160 0.000 2.288 134 Q HA 0.532 4.846 4.340 -0.043 0.000 0.258 134 Q C 0.171 176.065 176.000 -0.177 0.000 0.957 134 Q CA -0.220 55.512 55.803 -0.117 0.000 0.919 134 Q CB 1.439 30.030 28.738 -0.245 0.000 1.185 134 Q HN 0.973 nan 8.270 nan 0.000 0.408 135 G N 3.086 111.826 108.800 -0.101 0.000 2.356 135 G HA2 0.499 4.433 3.960 -0.043 0.000 0.322 135 G HA3 0.499 4.433 3.960 -0.043 0.000 0.322 135 G C -1.105 173.753 174.900 -0.069 0.000 1.125 135 G CA -0.496 44.544 45.100 -0.099 0.000 0.885 135 G HN 0.539 nan 8.290 nan 0.000 0.467 136 R N 0.779 121.237 120.500 -0.071 0.000 2.561 136 R HA 0.357 4.672 4.340 -0.043 0.000 0.297 136 R C -0.806 175.469 176.300 -0.042 0.000 0.969 136 R CA -0.763 55.304 56.100 -0.054 0.000 0.879 136 R CB 1.250 31.512 30.300 -0.063 0.000 1.178 136 R HN 0.586 nan 8.270 nan 0.000 0.445 137 N N 3.217 121.893 118.700 -0.040 0.000 2.419 137 N HA 0.314 5.029 4.740 -0.043 0.000 0.277 137 N C -0.595 174.889 175.510 -0.043 0.000 1.006 137 N CA -0.354 52.671 53.050 -0.042 0.000 0.923 137 N CB 0.757 39.211 38.487 -0.054 0.000 1.140 137 N HN 0.583 nan 8.380 nan 0.000 0.488 138 L N 2.456 123.657 121.223 -0.037 0.000 3.202 138 L HA 0.258 4.572 4.340 -0.043 0.000 0.278 138 L C -0.202 176.648 176.870 -0.033 0.000 1.268 138 L CA -0.197 54.623 54.840 -0.035 0.000 1.034 138 L CB 0.585 42.627 42.059 -0.028 0.000 1.407 138 L HN 0.524 nan 8.230 nan 0.000 0.581 139 T N 1.057 115.587 114.554 -0.039 0.000 2.750 139 T HA 0.124 4.448 4.350 -0.043 0.000 0.286 139 T C 0.936 175.613 174.700 -0.038 0.000 0.911 139 T CA 0.097 62.175 62.100 -0.036 0.000 1.130 139 T CB 0.951 69.794 68.868 -0.042 0.000 0.873 139 T HN 0.441 nan 8.240 nan 0.000 0.536 140 Q N 2.922 122.704 119.800 -0.030 0.000 3.141 140 Q HA 0.383 4.697 4.340 -0.043 0.000 0.304 140 Q C 0.402 176.386 176.000 -0.027 0.000 1.305 140 Q CA -0.394 55.391 55.803 -0.029 0.000 0.929 140 Q CB -0.671 nan 28.738 nan 0.000 1.701 140 Q HN 0.729 nan 8.270 nan 0.000 0.483 141 T N 0.455 114.990 114.554 -0.031 0.000 2.903 141 T HA 0.463 4.788 4.350 -0.043 0.000 0.299 141 T C -0.242 174.438 174.700 -0.032 0.000 1.093 141 T CA -0.906 61.178 62.100 -0.028 0.000 1.002 141 T CB 1.119 69.972 68.868 -0.026 0.000 1.127 141 T HN 0.661 nan 8.240 nan 0.000 0.488 142 N N 1.438 120.123 118.700 -0.025 0.000 2.317 142 N HA 0.348 5.062 4.740 -0.043 0.000 0.245 142 N C -0.249 175.244 175.510 -0.027 0.000 1.294 142 N CA 0.073 53.108 53.050 -0.024 0.000 0.924 142 N CB 0.199 38.676 38.487 -0.016 0.000 1.186 142 N HN 0.862 nan 8.380 nan 0.000 0.495 143 T N -1.029 113.511 114.554 -0.024 0.000 0.541 143 T HA -0.209 4.115 4.350 -0.043 0.000 0.774 143 T C 0.130 174.807 174.700 -0.039 0.000 0.992 143 T CA 0.022 62.110 62.100 -0.020 0.000 4.077 143 T CB -0.806 68.055 68.868 -0.010 0.000 2.303 143 T HN 0.722 nan 8.240 nan 0.000 0.398 144 S N 0.643 116.329 115.700 -0.022 0.000 2.544 144 S HA 0.347 4.792 4.470 -0.043 0.000 0.290 144 S C -0.331 174.216 174.600 -0.089 0.000 1.276 144 S CA 0.387 58.560 58.200 -0.045 0.000 1.075 144 S CB 0.005 63.255 63.200 0.083 0.000 0.849 144 S HN 0.799 nan 8.310 nan 0.000 0.494 145 D N 2.310 122.560 120.400 -0.250 0.000 2.780 145 D HA 0.434 5.048 4.640 -0.043 0.000 0.242 145 D C -1.593 174.571 176.300 -0.226 0.000 1.135 145 D CA -0.556 53.337 54.000 -0.180 0.000 0.859 145 D CB 1.347 42.064 40.800 -0.137 0.000 1.530 145 D HN 0.464 nan 8.370 nan 0.000 0.493 146 D N 2.422 122.794 120.400 -0.048 0.000 2.375 146 D HA 0.423 5.037 4.640 -0.043 0.000 0.247 146 D C -0.849 175.453 176.300 0.004 0.000 1.061 146 D CA -0.504 53.511 54.000 0.025 0.000 0.834 146 D CB 1.989 42.853 40.800 0.108 0.000 1.247 146 D HN 0.121 nan 8.370 nan 0.000 0.489 147 K N 1.163 121.566 120.400 0.004 0.000 2.513 147 K HA 0.380 4.674 4.320 -0.043 0.000 0.251 147 K C -0.988 175.618 176.600 0.010 0.000 0.939 147 K CA -0.759 55.529 56.287 0.001 0.000 0.793 147 K CB 1.749 34.241 32.500 -0.013 0.000 1.241 147 K HN 0.227 nan 8.250 nan 0.000 0.431 148 V N 0.762 120.684 119.914 0.014 0.000 2.644 148 V HA 0.951 5.046 4.120 -0.043 0.000 0.295 148 V C -0.364 175.742 176.094 0.020 0.000 1.053 148 V CA -0.739 61.572 62.300 0.018 0.000 0.987 148 V CB 1.331 33.166 31.823 0.020 0.000 1.006 148 V HN 0.787 nan 8.190 nan 0.000 0.472 149 A N 2.646 125.481 122.820 0.024 0.000 2.359 149 A HA 0.748 5.042 4.320 -0.043 0.000 0.303 149 A C -0.070 177.546 177.584 0.054 0.000 1.066 149 A CA -0.518 51.541 52.037 0.037 0.000 0.730 149 A CB 1.490 20.505 19.000 0.024 0.000 1.211 149 A HN 0.926 nan 8.150 nan 0.000 0.439 150 T N 3.602 118.199 114.554 0.072 0.000 2.781 150 T HA 0.437 4.761 4.350 -0.043 0.000 0.305 150 T C 0.052 174.828 174.700 0.128 0.000 1.001 150 T CA 0.128 62.277 62.100 0.081 0.000 0.950 150 T CB -0.161 68.745 68.868 0.062 0.000 0.955 150 T HN 0.460 nan 8.240 nan 0.000 0.471 151 I N 4.158 124.819 120.570 0.150 0.000 2.416 151 I HA 0.276 4.421 4.170 -0.043 0.000 0.288 151 I C 0.989 177.206 176.117 0.167 0.000 1.051 151 I CA -0.371 61.069 61.300 0.233 0.000 1.375 151 I CB 0.818 38.985 38.000 0.279 0.000 1.407 151 I HN 0.595 nan 8.210 nan 0.000 0.516 152 T N 1.611 116.255 114.554 0.150 0.000 2.856 152 T HA 0.565 4.889 4.350 -0.043 0.000 0.283 152 T C -0.345 174.401 174.700 0.076 0.000 1.008 152 T CA -0.824 61.330 62.100 0.089 0.000 0.997 152 T CB 1.779 70.677 68.868 0.051 0.000 0.992 152 T HN 0.471 nan 8.240 nan 0.000 0.454 153 S N 1.821 117.565 115.700 0.073 0.000 2.511 153 S HA 0.603 5.047 4.470 -0.043 0.000 0.233 153 S C 0.682 175.318 174.600 0.060 0.000 1.104 153 S CA 0.466 58.707 58.200 0.068 0.000 1.129 153 S CB -0.242 63.025 63.200 0.112 0.000 1.159 153 S HN 1.994 nan 8.310 nan 0.000 0.451 154 G N 5.343 114.166 108.800 0.038 0.000 2.536 154 G HA2 -0.351 3.583 3.960 -0.043 0.000 0.280 154 G HA3 -0.351 3.583 3.960 -0.043 0.000 0.280 154 G C 0.676 175.597 174.900 0.035 0.000 1.152 154 G CA 0.679 45.800 45.100 0.036 0.000 0.970 154 G HN 0.680 nan 8.290 nan 0.000 0.549 155 N N 0.782 119.506 118.700 0.039 0.000 2.300 155 N HA 0.064 4.778 4.740 -0.043 0.000 0.179 155 N C 0.622 176.154 175.510 0.037 0.000 1.016 155 N CA 0.670 53.740 53.050 0.034 0.000 0.876 155 N CB 0.001 38.507 38.487 0.033 0.000 0.979 155 N HN 0.215 nan 8.380 nan 0.000 0.432 156 K N 1.377 121.805 120.400 0.047 0.000 2.249 156 K HA 0.313 4.608 4.320 -0.043 0.000 0.280 156 K C -0.678 175.954 176.600 0.053 0.000 1.033 156 K CA 0.109 56.424 56.287 0.048 0.000 0.946 156 K CB 1.693 34.226 32.500 0.054 0.000 1.005 156 K HN -0.066 nan 8.250 nan 0.000 0.469 157 S N 0.550 116.279 115.700 0.048 0.000 2.548 157 S HA 0.321 4.766 4.470 -0.043 0.000 0.276 157 S C -0.625 174.005 174.600 0.050 0.000 1.129 157 S CA -0.714 57.519 58.200 0.055 0.000 0.931 157 S CB 2.126 65.355 63.200 0.048 0.000 1.068 157 S HN 0.583 nan 8.310 nan 0.000 0.480 158 T N 2.568 117.157 114.554 0.059 0.000 2.863 158 T HA 0.492 4.817 4.350 -0.043 0.000 0.285 158 T C -1.257 173.472 174.700 0.048 0.000 1.009 158 T CA -0.974 61.154 62.100 0.047 0.000 0.989 158 T CB 0.374 69.268 68.868 0.043 0.000 1.004 158 T HN 0.694 nan 8.240 nan 0.000 0.455 159 N N 3.722 122.443 118.700 0.034 0.000 2.438 159 N HA 0.464 5.178 4.740 -0.043 0.000 0.282 159 N C -1.038 174.486 175.510 0.023 0.000 1.037 159 N CA -0.526 52.543 53.050 0.031 0.000 0.942 159 N CB 1.734 40.236 38.487 0.025 0.000 1.136 159 N HN 0.311 nan 8.380 nan 0.000 0.481 160 V N 1.217 121.144 119.914 0.023 0.000 2.487 160 V HA 0.382 4.476 4.120 -0.043 0.000 0.298 160 V C 0.057 176.158 176.094 0.012 0.000 1.028 160 V CA -0.732 61.575 62.300 0.012 0.000 0.860 160 V CB 1.646 33.470 31.823 0.003 0.000 0.991 160 V HN 0.693 nan 8.190 nan 0.000 0.427 161 T N 4.068 118.629 114.554 0.012 0.000 2.767 161 T HA 0.584 4.909 4.350 -0.043 0.000 0.288 161 T C -0.232 174.485 174.700 0.028 0.000 0.963 161 T CA -0.381 61.732 62.100 0.022 0.000 1.019 161 T CB 1.452 70.336 68.868 0.027 0.000 0.923 161 T HN 0.405 nan 8.240 nan 0.000 0.468 162 V N 3.565 123.498 119.914 0.031 0.000 2.409 162 V HA 0.336 4.430 4.120 -0.043 0.000 0.291 162 V C -0.408 175.723 176.094 0.062 0.000 1.020 162 V CA -0.906 61.415 62.300 0.034 0.000 0.848 162 V CB 1.127 32.950 31.823 0.001 0.000 0.990 162 V HN 0.905 nan 8.190 nan 0.000 0.430 163 H N 3.937 122.998 119.070 -0.015 0.000 2.467 163 H HA 0.522 5.052 4.556 -0.043 0.000 0.326 163 H C -0.277 175.043 175.328 -0.014 0.000 1.094 163 H CA -0.401 55.639 56.048 -0.012 0.000 1.253 163 H CB 1.215 30.971 29.762 -0.011 0.000 1.439 163 H HN 0.601 nan 8.280 nan 0.000 0.479 164 K N 4.416 124.518 120.400 -0.496 0.000 2.464 164 K HA 0.249 4.543 4.320 -0.043 0.000 0.252 164 K C -0.631 175.708 176.600 -0.436 0.000 1.000 164 K CA -0.508 55.588 56.287 -0.318 0.000 0.951 164 K CB 0.888 33.273 32.500 -0.192 0.000 1.183 164 K HN 0.598 nan 8.250 nan 0.000 0.445 165 S N 2.625 118.216 115.700 -0.182 0.000 2.584 165 S HA -0.001 4.443 4.470 -0.043 0.000 0.270 165 S C -0.132 174.448 174.600 -0.032 0.000 1.346 165 S CA -0.353 57.844 58.200 -0.005 0.000 1.018 165 S CB 0.684 63.976 63.200 0.152 0.000 0.899 165 S HN 0.701 nan 8.310 nan 0.000 0.542 166 E N 1.448 121.647 120.200 -0.002 0.000 2.452 166 E HA 0.287 4.611 4.350 -0.043 0.000 0.261 166 E C -0.033 176.561 176.600 -0.011 0.000 0.987 166 E CA -0.263 56.130 56.400 -0.012 0.000 0.926 166 E CB 0.436 30.138 29.700 0.003 0.000 0.934 166 E HN 0.700 nan 8.360 nan 0.000 0.452 167 A N 3.721 126.529 122.820 -0.020 0.000 2.520 167 A HA 0.339 4.633 4.320 -0.043 0.000 0.245 167 A C 0.582 178.156 177.584 -0.016 0.000 1.072 167 A CA 0.344 52.367 52.037 -0.022 0.000 0.761 167 A CB 0.480 19.464 19.000 -0.027 0.000 1.004 167 A HN 0.698 nan 8.150 nan 0.000 0.499 168 G N 1.134 109.922 108.800 -0.020 0.000 2.599 168 G HA2 0.455 4.389 3.960 -0.043 0.000 0.264 168 G HA3 0.455 4.389 3.960 -0.043 0.000 0.264 168 G C 0.130 175.020 174.900 -0.016 0.000 1.200 168 G CA -0.218 44.872 45.100 -0.016 0.000 0.896 168 G HN 0.759 nan 8.290 nan 0.000 0.536 169 T N 1.029 115.578 114.554 -0.007 0.000 2.834 169 T HA 0.226 4.550 4.350 -0.043 0.000 0.298 169 T C 0.701 175.398 174.700 -0.005 0.000 0.966 169 T CA 0.098 62.198 62.100 -0.001 0.000 1.141 169 T CB 0.764 69.638 68.868 0.010 0.000 0.905 169 T HN 0.345 nan 8.240 nan 0.000 0.535 170 S N 3.400 119.097 115.700 -0.004 0.000 2.503 170 S HA 0.217 4.661 4.470 -0.043 0.000 0.317 170 S C 0.554 175.164 174.600 0.016 0.000 1.162 170 S CA -0.503 57.694 58.200 -0.006 0.000 1.124 170 S CB -0.122 63.075 63.200 -0.005 0.000 1.207 170 S HN 0.687 nan 8.310 nan 0.000 0.538 171 S N 2.099 117.810 115.700 0.019 0.000 2.686 171 S HA 0.181 4.626 4.470 -0.043 0.000 0.223 171 S C -0.556 174.088 174.600 0.073 0.000 0.885 171 S CA -0.437 57.796 58.200 0.055 0.000 1.115 171 S CB 0.483 63.718 63.200 0.059 0.000 1.459 171 S HN 0.418 nan 8.310 nan 0.000 0.444 172 V N 2.257 122.202 119.914 0.053 0.000 2.444 172 V HA 0.454 4.548 4.120 -0.043 0.000 0.294 172 V C 0.475 176.641 176.094 0.118 0.000 1.022 172 V CA -0.651 61.696 62.300 0.079 0.000 0.850 172 V CB 1.281 33.081 31.823 -0.038 0.000 0.992 172 V HN 0.586 nan 8.190 nan 0.000 0.426 173 F N 4.872 124.837 119.950 0.026 0.000 2.025 173 F HA 0.126 4.623 4.527 -0.049 0.000 0.291 173 F C 0.518 176.270 175.800 -0.080 0.000 1.150 173 F CA 1.185 59.152 58.000 -0.055 0.000 1.166 173 F CB 0.189 39.099 39.000 -0.150 0.000 0.995 173 F HN 0.434 nan 8.300 nan 0.000 0.474 174 Y N 0.947 121.235 120.300 -0.020 0.000 2.376 174 Y HA 0.449 4.983 4.550 -0.026 0.000 0.340 174 Y C -1.317 174.441 175.900 -0.238 0.000 0.965 174 Y CA -1.530 56.437 58.100 -0.222 0.000 1.078 174 Y CB 0.974 39.206 38.460 -0.380 0.000 1.193 174 Y HN 0.229 nan 8.280 nan 0.000 0.452 175 Y N 2.979 122.649 120.300 -1.050 0.000 2.638 175 Y HA 0.601 5.126 4.550 -0.043 0.000 0.335 175 Y C -2.018 173.418 175.900 -0.773 0.000 1.155 175 Y CA -1.736 55.873 58.100 -0.819 0.000 1.046 175 Y CB 1.341 39.622 38.460 -0.299 0.000 1.303 175 Y HN 0.608 nan 8.280 nan 0.000 0.460 176 K N 1.334 121.460 120.400 -0.457 0.000 2.221 176 K HA 0.778 5.072 4.320 -0.043 0.000 0.258 176 K C -1.487 174.936 176.600 -0.295 0.000 0.944 176 K CA -0.575 55.504 56.287 -0.347 0.000 0.823 176 K CB 1.883 34.366 32.500 -0.028 0.000 1.113 176 K HN 0.931 nan 8.250 nan 0.000 0.431 177 T N 1.430 115.805 114.554 -0.299 0.000 2.971 177 T HA 0.467 4.791 4.350 -0.043 0.000 0.304 177 T C -0.935 173.750 174.700 -0.025 0.000 1.038 177 T CA -0.710 61.153 62.100 -0.395 0.000 1.007 177 T CB 1.646 70.382 68.868 -0.219 0.000 1.055 177 T HN 0.715 nan 8.240 nan 0.000 0.451 178 G N 1.400 110.203 108.800 0.004 0.000 2.416 178 G HA2 0.631 4.566 3.960 -0.043 0.000 0.329 178 G HA3 0.631 4.566 3.960 -0.043 0.000 0.329 178 G C -1.498 173.355 174.900 -0.079 0.000 1.173 178 G CA -0.353 44.682 45.100 -0.108 0.000 0.929 178 G HN 0.615 nan 8.290 nan 0.000 0.475 179 D N 0.411 120.721 120.400 -0.150 0.000 2.601 179 D HA 0.611 5.225 4.640 -0.043 0.000 0.230 179 D C -0.649 175.600 176.300 -0.086 0.000 1.106 179 D CA -0.600 53.376 54.000 -0.040 0.000 0.873 179 D CB 2.124 42.956 40.800 0.054 0.000 1.515 179 D HN 0.259 nan 8.370 nan 0.000 0.468 180 M N 3.628 123.237 119.600 0.015 0.000 2.106 180 M HA 0.371 4.825 4.480 -0.043 0.000 0.288 180 M C -1.484 174.937 176.300 0.202 0.000 0.941 180 M CA -0.649 54.686 55.300 0.058 0.000 0.934 180 M CB 0.994 33.609 32.600 0.025 0.000 1.551 180 M HN 0.328 nan 8.290 nan 0.000 0.437 181 L N 6.742 128.044 121.223 0.132 0.000 2.380 181 L HA 0.274 4.588 4.340 -0.043 0.000 0.273 181 L C -1.623 175.325 176.870 0.131 0.000 1.138 181 L CA -1.576 53.325 54.840 0.102 0.000 0.832 181 L CB 0.709 42.798 42.059 0.049 0.000 1.124 181 L HN 0.519 nan 8.230 nan 0.000 0.454 182 P HA -0.143 nan 4.420 nan 0.000 0.228 182 P C 0.729 178.022 177.300 -0.011 0.000 1.151 182 P CA 0.820 63.828 63.100 -0.153 0.000 0.770 182 P CB 0.142 31.607 31.700 -0.392 0.000 0.786 183 E N -1.477 118.728 120.200 0.010 0.000 2.447 183 E HA 0.031 4.356 4.350 -0.043 0.000 0.195 183 E C 0.102 176.733 176.600 0.051 0.000 1.028 183 E CA 0.519 56.934 56.400 0.024 0.000 0.876 183 E CB -0.033 29.673 29.700 0.009 0.000 0.885 183 E HN 0.149 nan 8.360 nan 0.000 0.500 184 D N 1.100 121.547 120.400 0.077 0.000 2.375 184 D HA 0.059 4.673 4.640 -0.043 0.000 0.241 184 D C -0.163 176.206 176.300 0.114 0.000 1.361 184 D CA -0.057 54.003 54.000 0.099 0.000 0.995 184 D CB 1.448 42.305 40.800 0.095 0.000 1.312 184 D HN -0.019 nan 8.370 nan 0.000 0.576 185 T N -0.864 113.752 114.554 0.104 0.000 3.105 185 T HA 0.038 4.362 4.350 -0.043 0.000 0.253 185 T C 1.432 176.140 174.700 0.014 0.000 1.047 185 T CA 0.481 62.629 62.100 0.080 0.000 0.944 185 T CB 0.068 68.998 68.868 0.103 0.000 1.016 185 T HN 0.294 nan 8.240 nan 0.000 0.544 186 T N -1.595 112.961 114.554 0.002 0.000 3.037 186 T HA 0.211 4.535 4.350 -0.043 0.000 0.252 186 T C 0.290 174.783 174.700 -0.344 0.000 1.073 186 T CA 0.054 62.069 62.100 -0.141 0.000 1.091 186 T CB -0.292 68.488 68.868 -0.145 0.000 0.935 186 T HN 0.543 nan 8.240 nan 0.000 0.488 187 H N -0.192 118.830 119.070 -0.080 0.000 2.569 187 H HA 0.702 5.232 4.556 -0.043 0.000 0.357 187 H C -1.127 174.086 175.328 -0.191 0.000 1.153 187 H CA -0.787 55.192 56.048 -0.114 0.000 1.193 187 H CB 2.096 31.819 29.762 -0.065 0.000 1.602 187 H HN -0.008 nan 8.280 nan 0.000 0.523 188 V N 2.939 122.759 119.914 -0.156 0.000 2.357 188 V HA 0.334 4.428 4.120 -0.043 0.000 0.284 188 V C 0.250 176.013 176.094 -0.551 0.000 1.018 188 V CA -0.845 61.216 62.300 -0.399 0.000 0.841 188 V CB 0.997 32.482 31.823 -0.563 0.000 0.991 188 V HN 0.653 nan 8.190 nan 0.000 0.437 189 R N 3.411 123.618 120.500 -0.489 0.000 2.491 189 R HA 0.319 4.633 4.340 -0.043 0.000 0.283 189 R C -1.288 174.550 176.300 -0.771 0.000 1.072 189 R CA 0.262 56.081 56.100 -0.469 0.000 1.048 189 R CB 0.698 30.927 30.300 -0.118 0.000 0.983 189 R HN 0.670 nan 8.270 nan 0.000 0.450 190 W N 3.412 124.361 121.300 -0.583 0.000 2.785 190 W HA 0.396 5.031 4.660 -0.041 0.000 0.333 190 W C -1.035 174.995 176.519 -0.814 0.000 1.062 190 W CA -0.510 56.459 57.345 -0.626 0.000 1.233 190 W CB 1.166 30.035 29.460 -0.986 0.000 1.413 190 W HN 0.338 nan 8.180 nan 0.000 0.489 191 F N 3.239 123.132 119.950 -0.094 0.000 2.518 191 F HA 0.478 4.978 4.527 -0.045 0.000 0.323 191 F C -0.102 175.593 175.800 -0.175 0.000 1.129 191 F CA -0.857 57.053 58.000 -0.150 0.000 0.920 191 F CB 1.269 40.147 39.000 -0.204 0.000 1.160 191 F HN -0.008 nan 8.300 nan 0.000 0.440 192 L N 4.526 125.772 121.223 0.038 0.000 2.494 192 L HA 0.340 4.654 4.340 -0.043 0.000 0.251 192 L C -0.335 176.514 176.870 -0.035 0.000 1.119 192 L CA -0.433 54.417 54.840 0.017 0.000 1.026 192 L CB -0.236 41.924 42.059 0.168 0.000 1.370 192 L HN 0.486 nan 8.230 nan 0.000 0.426 193 N N 3.673 122.192 118.700 -0.303 0.000 2.399 193 N HA 0.306 5.020 4.740 -0.043 0.000 0.259 193 N C -0.411 175.001 175.510 -0.162 0.000 1.160 193 N CA 0.287 53.172 53.050 -0.276 0.000 0.946 193 N CB 1.238 39.405 38.487 -0.535 0.000 1.156 193 N HN 0.389 nan 8.380 nan 0.000 0.489 194 I N 1.847 122.428 120.570 0.018 0.000 2.404 194 I HA 0.129 4.273 4.170 -0.043 0.000 0.293 194 I C 0.580 176.569 176.117 -0.212 0.000 0.992 194 I CA -0.811 60.509 61.300 0.034 0.000 1.149 194 I CB 1.078 39.168 38.000 0.150 0.000 1.315 194 I HN 0.385 nan 8.210 nan 0.000 0.446 195 N N 4.543 122.755 118.700 -0.813 0.000 2.671 195 N HA -0.215 4.499 4.740 -0.043 0.000 0.261 195 N C 0.486 175.730 175.510 -0.444 0.000 1.053 195 N CA 0.387 52.775 53.050 -1.103 0.000 0.732 195 N CB -0.602 37.465 38.487 -0.700 0.000 0.887 195 N HN 0.666 nan 8.380 nan 0.000 0.546 196 N N 0.248 118.757 118.700 -0.318 0.000 2.381 196 N HA -0.109 4.605 4.740 -0.043 0.000 0.182 196 N C 0.374 175.840 175.510 -0.073 0.000 1.025 196 N CA 0.843 53.823 53.050 -0.118 0.000 0.888 196 N CB 0.142 38.620 38.487 -0.016 0.000 0.965 196 N HN 0.475 nan 8.380 nan 0.000 0.438 197 E N 0.916 121.072 120.200 -0.074 0.000 2.437 197 E HA 0.091 4.415 4.350 -0.043 0.000 0.195 197 E C -0.256 176.361 176.600 0.028 0.000 1.029 197 E CA -0.123 56.277 56.400 0.001 0.000 0.948 197 E CB -0.136 29.590 29.700 0.043 0.000 1.082 197 E HN 0.026 nan 8.360 nan 0.000 0.456 198 K N -1.019 119.380 120.400 -0.003 0.000 2.975 198 K HA -0.184 4.111 4.320 -0.043 0.000 0.257 198 K C -0.255 176.393 176.600 0.079 0.000 1.005 198 K CA 0.517 56.839 56.287 0.057 0.000 0.738 198 K CB -2.857 29.719 32.500 0.125 0.000 1.236 198 K HN 0.067 nan 8.250 nan 0.000 0.483 199 S N 0.219 115.943 115.700 0.040 0.000 2.601 199 S HA 0.252 4.696 4.470 -0.043 0.000 0.271 199 S C 0.038 174.595 174.600 -0.070 0.000 1.305 199 S CA -0.757 57.480 58.200 0.062 0.000 1.022 199 S CB 0.519 63.840 63.200 0.201 0.000 0.940 199 S HN 0.276 nan 8.310 nan 0.000 0.525 200 Y N 2.400 122.520 120.300 -0.300 0.000 2.569 200 Y HA 0.254 4.785 4.550 -0.032 0.000 0.332 200 Y C -0.391 175.505 175.900 -0.006 0.000 1.120 200 Y CA -0.095 57.786 58.100 -0.364 0.000 1.416 200 Y CB 0.144 38.388 38.460 -0.361 0.000 1.210 200 Y HN 0.295 nan 8.280 nan 0.000 0.528 201 V N 6.627 126.348 119.914 -0.322 0.000 2.383 201 V HA 0.091 4.185 4.120 -0.043 0.000 0.275 201 V C 0.717 176.715 176.094 -0.160 0.000 1.036 201 V CA -0.051 62.213 62.300 -0.060 0.000 0.889 201 V CB 1.152 33.036 31.823 0.101 0.000 0.985 201 V HN 0.931 nan 8.190 nan 0.000 0.459 202 S N 3.860 119.601 115.700 0.068 0.000 2.470 202 S HA 0.161 4.605 4.470 -0.043 0.000 0.225 202 S C 0.741 175.384 174.600 0.071 0.000 1.006 202 S CA 0.779 59.071 58.200 0.153 0.000 0.934 202 S CB -0.006 63.324 63.200 0.216 0.000 0.778 202 S HN 0.741 nan 8.310 nan 0.000 0.517 203 K N 0.702 121.127 120.400 0.043 0.000 2.433 203 K HA 0.370 4.665 4.320 -0.043 0.000 0.252 203 K C -1.631 174.998 176.600 0.049 0.000 1.015 203 K CA -0.873 55.438 56.287 0.041 0.000 0.860 203 K CB 1.126 33.650 32.500 0.040 0.000 1.359 203 K HN 0.009 nan 8.250 nan 0.000 0.452 204 D N 1.260 121.685 120.400 0.041 0.000 2.414 204 D HA 0.130 4.744 4.640 -0.043 0.000 0.242 204 D C -0.383 175.960 176.300 0.072 0.000 1.129 204 D CA 0.205 54.227 54.000 0.037 0.000 0.885 204 D CB 0.404 41.210 40.800 0.009 0.000 1.198 204 D HN 0.219 nan 8.370 nan 0.000 0.437 205 I N 1.717 122.323 120.570 0.061 0.000 2.291 205 I HA 0.188 4.332 4.170 -0.043 0.000 0.290 205 I C -0.043 176.105 176.117 0.052 0.000 1.050 205 I CA -0.382 60.978 61.300 0.100 0.000 1.245 205 I CB 0.558 38.609 38.000 0.086 0.000 1.405 205 I HN 0.062 nan 8.210 nan 0.000 0.478 206 T N 7.608 122.240 114.554 0.130 0.000 2.779 206 T HA 0.683 5.007 4.350 -0.043 0.000 0.280 206 T C -0.144 174.713 174.700 0.262 0.000 0.987 206 T CA -0.399 61.771 62.100 0.116 0.000 0.966 206 T CB 1.120 69.983 68.868 -0.008 0.000 0.933 206 T HN 0.498 nan 8.240 nan 0.000 0.442 207 I N 0.005 120.662 120.570 0.144 0.000 2.478 207 I HA 0.630 4.775 4.170 -0.043 0.000 0.287 207 I C -0.632 175.586 176.117 0.169 0.000 1.042 207 I CA -1.086 60.305 61.300 0.152 0.000 1.067 207 I CB 1.638 39.628 38.000 -0.018 0.000 1.233 207 I HN 0.216 nan 8.210 nan 0.000 0.431 208 K N 4.408 124.968 120.400 0.267 0.000 2.130 208 K HA 0.438 4.732 4.320 -0.043 0.000 0.268 208 K C -1.098 175.585 176.600 0.139 0.000 0.983 208 K CA -0.687 55.711 56.287 0.185 0.000 0.893 208 K CB 1.636 34.285 32.500 0.248 0.000 1.066 208 K HN 0.659 nan 8.250 nan 0.000 0.450 209 D N 2.453 122.896 120.400 0.071 0.000 2.863 209 D HA 0.154 4.768 4.640 -0.043 0.000 0.245 209 D C -1.345 174.949 176.300 -0.010 0.000 1.211 209 D CA -0.528 53.497 54.000 0.042 0.000 0.888 209 D CB 1.577 42.398 40.800 0.036 0.000 1.483 209 D HN 0.342 nan 8.370 nan 0.000 0.533 210 Q N 2.951 122.742 119.800 -0.016 0.000 2.363 210 Q HA 0.438 4.752 4.340 -0.043 0.000 0.265 210 Q C -0.379 175.573 176.000 -0.079 0.000 1.032 210 Q CA -0.320 55.461 55.803 -0.037 0.000 0.746 210 Q CB 2.187 30.920 28.738 -0.009 0.000 1.237 210 Q HN 0.435 nan 8.270 nan 0.000 0.475 211 I N 2.175 122.684 120.570 -0.102 0.000 2.416 211 I HA 0.111 4.256 4.170 -0.043 0.000 0.288 211 I C 0.508 176.592 176.117 -0.054 0.000 1.051 211 I CA -0.712 60.504 61.300 -0.140 0.000 1.375 211 I CB 0.627 38.551 38.000 -0.127 0.000 1.407 211 I HN 0.400 nan 8.210 nan 0.000 0.516 212 Q N 3.660 123.440 119.800 -0.033 0.000 2.407 212 Q HA 0.386 4.701 4.340 -0.043 0.000 0.214 212 Q C 0.503 176.553 176.000 0.082 0.000 1.043 212 Q CA 0.023 55.843 55.803 0.028 0.000 0.983 212 Q CB 0.751 29.512 28.738 0.039 0.000 1.211 212 Q HN 0.762 nan 8.270 nan 0.000 0.564 213 G N -1.209 107.638 108.800 0.079 0.000 2.636 213 G HA2 0.387 4.321 3.960 -0.043 0.000 0.246 213 G HA3 0.387 4.321 3.960 -0.043 0.000 0.246 213 G C 0.509 175.513 174.900 0.173 0.000 1.216 213 G CA 0.056 45.215 45.100 0.098 0.000 0.854 213 G HN 0.934 nan 8.290 nan 0.000 0.572 214 G N -1.079 107.831 108.800 0.183 0.000 2.194 214 G HA2 -0.165 3.769 3.960 -0.043 0.000 0.236 214 G HA3 -0.165 3.769 3.960 -0.043 0.000 0.236 214 G C 0.295 175.410 174.900 0.359 0.000 0.987 214 G CA 0.896 46.175 45.100 0.298 0.000 0.635 214 G HN 1.360 nan 8.290 nan 0.000 0.520 215 Q N -1.179 118.761 119.800 0.233 0.000 2.553 215 Q HA 0.795 5.110 4.340 -0.043 0.000 0.293 215 Q C -1.313 174.745 176.000 0.096 0.000 1.038 215 Q CA -1.175 54.700 55.803 0.121 0.000 0.777 215 Q CB 1.763 30.562 28.738 0.101 0.000 1.487 215 Q HN 0.214 nan 8.270 nan 0.000 0.426 216 Q N 1.131 120.976 119.800 0.075 0.000 2.285 216 Q HA 0.429 4.743 4.340 -0.043 0.000 0.269 216 Q C -1.940 174.118 176.000 0.097 0.000 1.030 216 Q CA -0.713 55.132 55.803 0.069 0.000 0.788 216 Q CB 2.027 30.793 28.738 0.047 0.000 1.266 216 Q HN 0.722 nan 8.270 nan 0.000 0.438 217 L N 3.134 124.404 121.223 0.078 0.000 2.453 217 L HA 0.369 4.684 4.340 -0.043 0.000 0.272 217 L C -0.806 176.108 176.870 0.073 0.000 1.182 217 L CA 0.961 55.850 54.840 0.082 0.000 0.858 217 L CB 0.659 42.705 42.059 -0.022 0.000 1.120 217 L HN 0.668 nan 8.230 nan 0.000 0.474 218 D N 4.211 124.676 120.400 0.109 0.000 2.440 218 D HA 0.096 4.711 4.640 -0.043 0.000 0.239 218 D C 0.704 177.030 176.300 0.043 0.000 1.084 218 D CA -0.325 53.724 54.000 0.082 0.000 0.843 218 D CB 1.460 42.331 40.800 0.118 0.000 1.097 218 D HN 0.766 nan 8.370 nan 0.000 0.531 219 L N 3.301 124.528 121.223 0.007 0.000 2.141 219 L HA -0.096 4.218 4.340 -0.043 0.000 0.209 219 L C 1.718 178.585 176.870 -0.006 0.000 1.094 219 L CA 1.243 56.073 54.840 -0.017 0.000 0.763 219 L CB 0.052 42.094 42.059 -0.028 0.000 0.908 219 L HN 0.212 nan 8.230 nan 0.000 0.437 220 S N -0.821 114.881 115.700 0.003 0.000 2.500 220 S HA -0.107 4.338 4.470 -0.043 0.000 0.239 220 S C 1.530 176.129 174.600 -0.002 0.000 0.989 220 S CA 1.444 59.644 58.200 0.000 0.000 0.951 220 S CB -0.357 62.845 63.200 0.004 0.000 0.759 220 S HN 0.626 nan 8.310 nan 0.000 0.523 221 T N 1.023 115.581 114.554 0.006 0.000 3.037 221 T HA 0.249 4.573 4.350 -0.043 0.000 0.251 221 T C 0.409 175.123 174.700 0.023 0.000 1.079 221 T CA -0.300 61.803 62.100 0.004 0.000 1.067 221 T CB -0.097 68.767 68.868 -0.007 0.000 0.948 221 T HN 0.162 nan 8.240 nan 0.000 0.496 222 L N 4.985 126.225 121.223 0.028 0.000 2.584 222 L HA 0.193 4.507 4.340 -0.043 0.000 0.272 222 L C 0.080 176.941 176.870 -0.016 0.000 1.195 222 L CA 0.188 55.043 54.840 0.026 0.000 0.920 222 L CB -0.122 41.924 42.059 -0.021 0.000 1.173 222 L HN 0.311 nan 8.230 nan 0.000 0.489 223 N N 5.693 124.388 118.700 -0.008 0.000 2.235 223 N HA 0.408 5.122 4.740 -0.043 0.000 0.293 223 N C -1.500 174.009 175.510 -0.000 0.000 1.083 223 N CA -0.802 52.219 53.050 -0.047 0.000 0.801 223 N CB 1.936 40.421 38.487 -0.003 0.000 1.559 223 N HN 0.304 nan 8.380 nan 0.000 0.472 224 I N 1.261 121.827 120.570 -0.007 0.000 2.362 224 I HA 0.282 4.427 4.170 -0.043 0.000 0.289 224 I C -0.417 175.869 176.117 0.283 0.000 0.994 224 I CA -0.558 60.781 61.300 0.064 0.000 1.158 224 I CB 0.814 38.712 38.000 -0.170 0.000 1.315 224 I HN 0.610 nan 8.210 nan 0.000 0.451 225 N N 6.268 125.141 118.700 0.288 0.000 2.707 225 N HA 0.319 5.033 4.740 -0.043 0.000 0.235 225 N C -0.951 174.669 175.510 0.184 0.000 1.028 225 N CA -0.269 52.969 53.050 0.314 0.000 0.906 225 N CB 0.876 39.523 38.487 0.266 0.000 1.131 225 N HN 0.326 nan 8.380 nan 0.000 0.509 226 V N 2.095 122.140 119.914 0.218 0.000 2.583 226 V HA 0.443 4.538 4.120 -0.043 0.000 0.287 226 V C 0.365 176.481 176.094 0.036 0.000 1.051 226 V CA -0.183 62.149 62.300 0.053 0.000 1.010 226 V CB 1.173 33.128 31.823 0.220 0.000 0.988 226 V HN 0.550 nan 8.190 nan 0.000 0.478 227 T N 3.242 117.761 114.554 -0.058 0.000 2.928 227 T HA 0.790 5.115 4.350 -0.043 0.000 0.296 227 T C 0.380 175.073 174.700 -0.012 0.000 1.000 227 T CA 0.248 62.341 62.100 -0.012 0.000 0.989 227 T CB 1.605 70.465 68.868 -0.013 0.000 1.005 227 T HN 1.326 nan 8.240 nan 0.000 0.442 228 G N 2.294 111.119 108.800 0.041 0.000 2.249 228 G HA2 -0.001 3.933 3.960 -0.043 0.000 0.089 228 G HA3 -0.001 3.933 3.960 -0.043 0.000 0.089 228 G C 1.009 175.980 174.900 0.119 0.000 1.206 228 G CA 0.486 45.631 45.100 0.076 0.000 1.190 228 G HN 0.865 nan 8.290 nan 0.000 0.454 229 T N -1.924 112.747 114.554 0.195 0.000 2.857 229 T HA 0.066 4.390 4.350 -0.043 0.000 0.266 229 T C 1.296 176.181 174.700 0.308 0.000 1.048 229 T CA 2.149 64.401 62.100 0.254 0.000 1.139 229 T CB -0.187 68.893 68.868 0.354 0.000 0.874 229 T HN 0.511 nan 8.240 nan 0.000 0.455 230 H N 2.044 121.212 119.070 0.162 0.000 2.505 230 H HA 0.514 5.048 4.556 -0.037 0.000 0.260 230 H C 0.085 175.565 175.328 0.253 0.000 1.232 230 H CA -1.006 55.165 56.048 0.204 0.000 0.991 230 H CB -0.254 29.712 29.762 0.339 0.000 1.729 230 H HN 0.435 nan 8.280 nan 0.000 0.561 231 S N 0.213 116.042 115.700 0.214 0.000 2.531 231 S HA 0.338 4.782 4.470 -0.043 0.000 0.279 231 S C 0.261 174.937 174.600 0.127 0.000 1.305 231 S CA -0.600 57.695 58.200 0.158 0.000 1.058 231 S CB 1.258 64.506 63.200 0.079 0.000 0.899 231 S HN 0.617 nan 8.310 nan 0.000 0.493 232 N N 0.467 119.239 118.700 0.120 0.000 3.171 232 N HA 0.263 4.978 4.740 -0.043 0.000 0.239 232 N C -2.413 172.991 175.510 -0.176 0.000 1.275 232 N CA -0.598 52.401 53.050 -0.085 0.000 0.920 232 N CB 0.934 39.282 38.487 -0.231 0.000 1.554 232 N HN 0.702 nan 8.380 nan 0.000 0.504 233 Y N 2.695 122.770 120.300 -0.374 0.000 2.331 233 Y HA 0.519 5.043 4.550 -0.043 0.000 0.338 233 Y C -1.509 174.186 175.900 -0.342 0.000 0.976 233 Y CA -0.501 57.450 58.100 -0.248 0.000 1.137 233 Y CB 0.374 38.777 38.460 -0.095 0.000 1.172 233 Y HN 0.448 nan 8.280 nan 0.000 0.478 234 Y N 4.083 124.191 120.300 -0.320 0.000 2.334 234 Y HA 0.574 5.101 4.550 -0.039 0.000 0.336 234 Y C -0.142 175.446 175.900 -0.520 0.000 0.960 234 Y CA -0.688 57.248 58.100 -0.272 0.000 1.164 234 Y CB 1.510 39.976 38.460 0.011 0.000 1.155 234 Y HN 0.575 nan 8.280 nan 0.000 0.478 235 S N 1.246 116.756 115.700 -0.318 0.000 2.537 235 S HA 0.837 5.282 4.470 -0.043 0.000 0.270 235 S C -0.392 174.154 174.600 -0.089 0.000 1.142 235 S CA -0.586 57.453 58.200 -0.267 0.000 0.870 235 S CB 1.624 64.576 63.200 -0.412 0.000 1.112 235 S HN 1.632 nan 8.310 nan 0.000 0.466 236 G N 1.653 110.426 108.800 -0.046 0.000 3.295 236 G HA2 0.161 4.096 3.960 -0.043 0.000 0.686 236 G HA3 0.161 4.096 3.960 -0.043 0.000 0.686 236 G C 0.048 174.946 174.900 -0.003 0.000 0.958 236 G CA 0.594 45.685 45.100 -0.014 0.000 0.787 236 G HN 1.394 nan 8.290 nan 0.000 0.523 237 Q N 0.218 120.017 119.800 -0.002 0.000 1.868 237 Q HA -0.389 3.925 4.340 -0.043 0.000 0.209 237 Q C 2.722 178.725 176.000 0.005 0.000 2.846 237 Q CA 4.674 60.477 55.803 0.002 0.000 0.366 237 Q CB -1.788 26.953 28.738 0.005 0.000 0.587 237 Q HN 2.094 nan 8.270 nan 0.000 0.453 238 S N -0.160 115.549 115.700 0.014 0.000 2.603 238 S HA 0.318 4.763 4.470 -0.043 0.000 0.229 238 S C 1.710 176.332 174.600 0.036 0.000 0.972 238 S CA 1.013 59.227 58.200 0.024 0.000 0.935 238 S CB -0.095 63.126 63.200 0.035 0.000 0.769 238 S HN 0.639 nan 8.310 nan 0.000 0.536 239 A N 2.469 125.305 122.820 0.027 0.000 1.915 239 A HA -0.159 4.135 4.320 -0.043 0.000 0.220 239 A C 1.988 179.588 177.584 0.028 0.000 1.198 239 A CA 2.138 54.195 52.037 0.034 0.000 0.647 239 A CB -0.888 18.103 19.000 -0.014 0.000 0.825 239 A HN 0.589 nan 8.150 nan 0.000 0.456 240 I N -0.565 120.006 120.570 0.002 0.000 2.233 240 I HA -0.158 3.986 4.170 -0.043 0.000 0.243 240 I C 2.564 178.697 176.117 0.028 0.000 1.093 240 I CA 1.954 63.255 61.300 0.000 0.000 1.380 240 I CB -0.813 37.175 38.000 -0.020 0.000 1.067 240 I HN 0.253 nan 8.210 nan 0.000 0.413 241 T N -0.131 114.431 114.554 0.014 0.000 2.867 241 T HA -0.134 4.190 4.350 -0.043 0.000 0.268 241 T C 1.479 176.180 174.700 0.001 0.000 1.057 241 T CA 1.377 63.481 62.100 0.006 0.000 1.136 241 T CB -0.345 68.525 68.868 0.004 0.000 0.874 241 T HN 0.258 nan 8.240 nan 0.000 0.466 242 D N 0.489 120.904 120.400 0.025 0.000 2.178 242 D HA -0.013 4.601 4.640 -0.043 0.000 0.201 242 D C 1.549 177.763 176.300 -0.144 0.000 0.980 242 D CA 0.603 54.630 54.000 0.045 0.000 0.842 242 D CB -0.336 40.593 40.800 0.214 0.000 0.948 242 D HN 0.359 nan 8.370 nan 0.000 0.472 243 F N 1.513 121.199 119.950 -0.440 0.000 2.234 243 F HA 0.000 4.496 4.527 -0.052 0.000 0.296 243 F C 2.069 177.757 175.800 -0.186 0.000 1.089 243 F CA 1.018 58.665 58.000 -0.589 0.000 1.343 243 F CB 0.145 38.830 39.000 -0.524 0.000 1.040 243 F HN -0.144 nan 8.300 nan 0.000 0.498 244 E N -0.157 119.992 120.200 -0.086 0.000 2.152 244 E HA -0.212 4.112 4.350 -0.043 0.000 0.192 244 E C 1.882 178.389 176.600 -0.155 0.000 0.983 244 E CA 1.016 57.345 56.400 -0.119 0.000 0.818 244 E CB -0.039 29.641 29.700 -0.033 0.000 0.758 244 E HN 0.185 nan 8.360 nan 0.000 0.467 245 K N 1.010 121.335 120.400 -0.126 0.000 2.076 245 K HA 0.022 4.316 4.320 -0.043 0.000 0.204 245 K C 1.854 178.358 176.600 -0.160 0.000 1.051 245 K CA 1.139 57.360 56.287 -0.109 0.000 0.949 245 K CB -0.147 32.319 32.500 -0.057 0.000 0.726 245 K HN 0.052 nan 8.250 nan 0.000 0.443 246 A N -0.340 122.365 122.820 -0.192 0.000 1.969 246 A HA 0.056 4.350 4.320 -0.043 0.000 0.218 246 A C 0.332 177.563 177.584 -0.588 0.000 1.169 246 A CA 0.788 52.657 52.037 -0.280 0.000 0.635 246 A CB -0.338 18.572 19.000 -0.149 0.000 0.810 246 A HN 0.251 nan 8.150 nan 0.000 0.445 247 F N 0.227 119.840 119.950 -0.562 0.000 2.310 247 F HA 0.350 4.850 4.527 -0.045 0.000 0.365 247 F C -2.595 172.760 175.800 -0.743 0.000 1.080 247 F CA -2.686 54.796 58.000 -0.864 0.000 1.187 247 F CB 1.157 39.547 39.000 -1.017 0.000 1.465 247 F HN -0.050 nan 8.300 nan 0.000 0.496 248 P HA 0.179 nan 4.420 nan 0.000 0.260 248 P C 0.880 178.075 177.300 -0.175 0.000 1.207 248 P CA 0.946 63.903 63.100 -0.238 0.000 0.780 248 P CB 0.663 32.306 31.700 -0.096 0.000 0.789 249 G N 2.317 111.043 108.800 -0.123 0.000 2.352 249 G HA2 -0.199 3.735 3.960 -0.043 0.000 0.204 249 G HA3 -0.199 3.735 3.960 -0.043 0.000 0.204 249 G C 0.312 175.161 174.900 -0.086 0.000 1.004 249 G CA 0.092 45.152 45.100 -0.066 0.000 0.648 249 G HN 0.697 nan 8.290 nan 0.000 0.491 250 S N 0.304 115.913 115.700 -0.151 0.000 2.572 250 S HA 0.596 5.040 4.470 -0.043 0.000 0.279 250 S C -0.195 174.373 174.600 -0.052 0.000 1.341 250 S CA 0.701 58.823 58.200 -0.129 0.000 1.043 250 S CB 2.050 65.081 63.200 -0.281 0.000 0.887 250 S HN 0.708 nan 8.310 nan 0.000 0.516 251 K N 2.052 122.448 120.400 -0.008 0.000 2.553 251 K HA 0.509 4.803 4.320 -0.043 0.000 0.250 251 K C -1.769 174.829 176.600 -0.003 0.000 0.953 251 K CA -0.561 55.723 56.287 -0.006 0.000 0.800 251 K CB 1.138 33.618 32.500 -0.033 0.000 1.243 251 K HN 0.796 nan 8.250 nan 0.000 0.435 252 I N 3.257 123.825 120.570 -0.004 0.000 2.355 252 I HA 0.272 4.416 4.170 -0.043 0.000 0.288 252 I C -0.574 175.510 176.117 -0.054 0.000 0.999 252 I CA -0.636 60.637 61.300 -0.045 0.000 1.163 252 I CB 2.098 40.055 38.000 -0.071 0.000 1.316 252 I HN 0.469 nan 8.210 nan 0.000 0.454 253 T N 5.555 120.071 114.554 -0.064 0.000 2.792 253 T HA 0.550 4.874 4.350 -0.043 0.000 0.280 253 T C -0.289 174.363 174.700 -0.080 0.000 0.990 253 T CA -0.568 61.495 62.100 -0.063 0.000 0.960 253 T CB 1.928 70.763 68.868 -0.055 0.000 0.939 253 T HN 0.166 nan 8.240 nan 0.000 0.439 254 V N 3.104 122.971 119.914 -0.079 0.000 2.487 254 V HA 0.425 4.520 4.120 -0.043 0.000 0.298 254 V C -0.606 175.444 176.094 -0.073 0.000 1.028 254 V CA -0.823 61.419 62.300 -0.096 0.000 0.860 254 V CB 1.923 33.681 31.823 -0.109 0.000 0.991 254 V HN 0.828 nan 8.190 nan 0.000 0.427 255 D N 3.396 123.752 120.400 -0.074 0.000 2.349 255 D HA 0.248 4.862 4.640 -0.043 0.000 0.232 255 D C 0.673 176.940 176.300 -0.055 0.000 1.071 255 D CA -0.188 53.779 54.000 -0.055 0.000 0.832 255 D CB 1.672 42.445 40.800 -0.046 0.000 1.086 255 D HN 0.496 nan 8.370 nan 0.000 0.504 256 N N 1.709 120.384 118.700 -0.042 0.000 2.109 256 N HA -0.151 4.563 4.740 -0.043 0.000 0.188 256 N C 1.600 177.096 175.510 -0.023 0.000 1.034 256 N CA 2.165 55.194 53.050 -0.035 0.000 0.846 256 N CB 0.197 38.669 38.487 -0.024 0.000 1.010 256 N HN 0.469 nan 8.380 nan 0.000 0.425 257 T N -1.856 112.687 114.554 -0.017 0.000 2.857 257 T HA -0.006 4.318 4.350 -0.043 0.000 0.266 257 T C 1.839 176.533 174.700 -0.010 0.000 1.048 257 T CA 0.861 62.956 62.100 -0.009 0.000 1.139 257 T CB -0.182 68.682 68.868 -0.006 0.000 0.874 257 T HN 0.132 nan 8.240 nan 0.000 0.455 258 K N 1.119 121.508 120.400 -0.017 0.000 2.365 258 K HA 0.048 4.342 4.320 -0.043 0.000 0.197 258 K C -0.118 176.467 176.600 -0.025 0.000 1.042 258 K CA 0.114 56.391 56.287 -0.017 0.000 0.987 258 K CB -0.070 32.418 32.500 -0.019 0.000 0.779 258 K HN 0.304 nan 8.250 nan 0.000 0.484 259 N N 1.595 120.272 118.700 -0.037 0.000 2.699 259 N HA -0.117 4.597 4.740 -0.043 0.000 0.257 259 N C -1.428 174.034 175.510 -0.079 0.000 1.077 259 N CA 0.916 53.931 53.050 -0.058 0.000 0.702 259 N CB -1.157 37.309 38.487 -0.037 0.000 0.886 259 N HN 0.135 nan 8.380 nan 0.000 0.549 260 T N 1.368 115.871 114.554 -0.085 0.000 2.840 260 T HA 0.598 4.922 4.350 -0.043 0.000 0.287 260 T C 0.387 175.022 174.700 -0.108 0.000 0.991 260 T CA -0.370 61.682 62.100 -0.079 0.000 0.964 260 T CB 1.739 70.579 68.868 -0.047 0.000 0.954 260 T HN 0.161 nan 8.240 nan 0.000 0.438 261 I N 3.136 123.633 120.570 -0.121 0.000 2.420 261 I HA 0.328 4.472 4.170 -0.043 0.000 0.282 261 I C -0.840 175.237 176.117 -0.067 0.000 1.019 261 I CA -0.822 60.395 61.300 -0.139 0.000 1.130 261 I CB 1.310 39.154 38.000 -0.259 0.000 1.262 261 I HN 0.443 nan 8.210 nan 0.000 0.454 262 D N 6.515 126.882 120.400 -0.056 0.000 2.392 262 D HA 0.391 5.005 4.640 -0.043 0.000 0.228 262 D C -0.446 175.830 176.300 -0.041 0.000 1.074 262 D CA -0.099 53.884 54.000 -0.029 0.000 0.838 262 D CB 2.258 43.037 40.800 -0.034 0.000 1.067 262 D HN 0.043 nan 8.370 nan 0.000 0.511 263 V N 2.424 122.321 119.914 -0.028 0.000 2.448 263 V HA 0.508 4.602 4.120 -0.043 0.000 0.295 263 V C 0.183 176.251 176.094 -0.044 0.000 1.025 263 V CA -0.530 61.742 62.300 -0.047 0.000 0.859 263 V CB 1.970 33.753 31.823 -0.067 0.000 0.988 263 V HN 0.462 nan 8.190 nan 0.000 0.431 264 T N 6.217 120.738 114.554 -0.054 0.000 2.809 264 T HA 0.679 5.003 4.350 -0.043 0.000 0.284 264 T C -0.446 174.205 174.700 -0.081 0.000 0.992 264 T CA -0.156 61.907 62.100 -0.062 0.000 0.957 264 T CB 1.031 69.860 68.868 -0.066 0.000 0.942 264 T HN 0.400 nan 8.240 nan 0.000 0.439 265 I N 4.920 125.418 120.570 -0.119 0.000 2.406 265 I HA 0.361 4.505 4.170 -0.043 0.000 0.290 265 I C -2.404 173.656 176.117 -0.095 0.000 0.999 265 I CA -2.801 58.384 61.300 -0.193 0.000 1.124 265 I CB 2.233 39.947 38.000 -0.477 0.000 1.289 265 I HN 0.303 nan 8.210 nan 0.000 0.441 266 P HA 0.028 nan 4.420 nan 0.000 0.269 266 P C 0.002 177.350 177.300 0.080 0.000 1.215 266 P CA -0.318 62.821 63.100 0.064 0.000 0.780 266 P CB 0.485 32.289 31.700 0.174 0.000 0.898 267 Q N 1.174 120.998 119.800 0.041 0.000 2.297 267 Q HA -0.047 4.267 4.340 -0.043 0.000 0.204 267 Q C 1.795 177.754 176.000 -0.068 0.000 0.962 267 Q CA 1.645 57.438 55.803 -0.016 0.000 0.879 267 Q CB -1.047 27.666 28.738 -0.042 0.000 0.947 267 Q HN 0.530 nan 8.270 nan 0.000 0.462 268 G N -0.767 108.009 108.800 -0.039 0.000 2.598 268 G HA2 -0.131 3.803 3.960 -0.043 0.000 0.215 268 G HA3 -0.131 3.803 3.960 -0.043 0.000 0.215 268 G C 0.335 175.006 174.900 -0.382 0.000 1.131 268 G CA 0.446 45.430 45.100 -0.193 0.000 0.785 268 G HN 0.441 nan 8.290 nan 0.000 0.539 269 Y N -1.068 119.254 120.300 0.036 0.000 2.452 269 Y HA 0.252 4.767 4.550 -0.059 0.000 0.262 269 Y C 2.646 178.700 175.900 0.257 0.000 1.089 269 Y CA -0.065 58.108 58.100 0.121 0.000 1.262 269 Y CB 0.204 38.858 38.460 0.322 0.000 1.236 269 Y HN 0.101 nan 8.280 nan 0.000 0.512 270 G N -0.060 108.913 108.800 0.289 0.000 2.443 270 G HA2 -0.121 3.813 3.960 -0.043 0.000 0.219 270 G HA3 -0.121 3.813 3.960 -0.043 0.000 0.219 270 G C 0.691 175.725 174.900 0.224 0.000 1.131 270 G CA 0.372 45.676 45.100 0.340 0.000 0.775 270 G HN 0.171 nan 8.290 nan 0.000 0.547 271 S N 0.198 115.897 115.700 -0.002 0.000 2.549 271 S HA 0.298 4.743 4.470 -0.043 0.000 0.283 271 S C 0.002 174.609 174.600 0.012 0.000 1.320 271 S CA -0.293 57.785 58.200 -0.203 0.000 1.058 271 S CB 0.150 63.042 63.200 -0.514 0.000 0.882 271 S HN 0.449 nan 8.310 nan 0.000 0.498 272 Y N -0.025 120.332 120.300 0.096 0.000 4.409 272 Y HA -0.234 4.293 4.550 -0.038 0.000 0.228 272 Y C 0.139 176.064 175.900 0.042 0.000 1.108 272 Y CA 0.229 58.382 58.100 0.088 0.000 1.955 272 Y CB -2.280 36.248 38.460 0.115 0.000 1.615 272 Y HN 0.564 nan 8.280 nan 0.000 0.665 273 N N -0.148 118.598 118.700 0.077 0.000 2.260 273 N HA 0.509 5.223 4.740 -0.043 0.000 0.293 273 N C -0.788 174.554 175.510 -0.281 0.000 1.058 273 N CA -0.248 52.725 53.050 -0.128 0.000 0.824 273 N CB 1.997 40.323 38.487 -0.270 0.000 1.551 273 N HN 0.080 nan 8.380 nan 0.000 0.475 274 S N 1.091 116.608 115.700 -0.306 0.000 2.420 274 S HA 0.548 4.993 4.470 -0.043 0.000 0.313 274 S C -0.682 173.746 174.600 -0.286 0.000 1.079 274 S CA -0.679 57.386 58.200 -0.225 0.000 1.104 274 S CB -0.396 62.737 63.200 -0.112 0.000 0.969 274 S HN 0.299 nan 8.310 nan 0.000 0.471 275 F N 2.359 122.293 119.950 -0.026 0.000 2.404 275 F HA 0.477 4.990 4.527 -0.023 0.000 0.358 275 F C 0.997 176.784 175.800 -0.020 0.000 1.120 275 F CA -0.467 57.526 58.000 -0.012 0.000 1.144 275 F CB 1.525 40.502 39.000 -0.040 0.000 1.133 275 F HN 0.618 nan 8.300 nan 0.000 0.495 276 S N 5.578 121.366 115.700 0.147 0.000 2.532 276 S HA 0.584 5.029 4.470 -0.043 0.000 0.318 276 S C -0.540 174.131 174.600 0.118 0.000 1.083 276 S CA -0.532 57.746 58.200 0.131 0.000 1.131 276 S CB -0.203 63.085 63.200 0.146 0.000 0.973 276 S HN 0.488 nan 8.310 nan 0.000 0.468 277 I N 4.983 125.598 120.570 0.075 0.000 2.304 277 I HA 0.352 4.496 4.170 -0.043 0.000 0.291 277 I C 0.060 176.169 176.117 -0.014 0.000 1.018 277 I CA -0.578 60.740 61.300 0.029 0.000 1.260 277 I CB 1.011 39.023 38.000 0.019 0.000 1.390 277 I HN 0.499 nan 8.210 nan 0.000 0.475 278 N N 6.897 125.547 118.700 -0.084 0.000 2.314 278 N HA 0.542 5.256 4.740 -0.043 0.000 0.294 278 N C -1.516 173.916 175.510 -0.129 0.000 1.029 278 N CA -0.515 52.300 53.050 -0.393 0.000 0.845 278 N CB 1.118 39.258 38.487 -0.579 0.000 1.321 278 N HN 0.428 nan 8.380 nan 0.000 0.481 279 Y N -0.323 119.842 120.300 -0.224 0.000 2.513 279 Y HA 0.559 5.082 4.550 -0.044 0.000 0.340 279 Y C -1.008 174.884 175.900 -0.015 0.000 1.055 279 Y CA -1.095 56.955 58.100 -0.083 0.000 1.020 279 Y CB 1.173 39.621 38.460 -0.020 0.000 1.301 279 Y HN 0.172 nan 8.280 nan 0.000 0.453 280 K N 2.104 122.566 120.400 0.104 0.000 2.130 280 K HA 0.569 4.863 4.320 -0.043 0.000 0.268 280 K C -0.808 175.962 176.600 0.284 0.000 0.983 280 K CA -0.840 55.500 56.287 0.088 0.000 0.893 280 K CB 1.717 34.194 32.500 -0.038 0.000 1.066 280 K HN 0.863 nan 8.250 nan 0.000 0.450 281 T N -0.424 114.308 114.554 0.297 0.000 2.786 281 T HA 0.257 4.581 4.350 -0.043 0.000 0.283 281 T C -0.299 174.473 174.700 0.119 0.000 0.992 281 T CA -1.003 61.270 62.100 0.289 0.000 0.954 281 T CB 1.104 70.216 68.868 0.407 0.000 0.934 281 T HN 0.390 nan 8.240 nan 0.000 0.440 282 K N 3.828 124.274 120.400 0.076 0.000 2.412 282 K HA 0.247 4.541 4.320 -0.043 0.000 0.284 282 K C -0.134 176.361 176.600 -0.175 0.000 1.046 282 K CA -0.524 55.635 56.287 -0.213 0.000 0.999 282 K CB 0.147 32.571 32.500 -0.126 0.000 0.941 282 K HN 0.644 nan 8.250 nan 0.000 0.474 283 I N 4.639 125.048 120.570 -0.268 0.000 2.587 283 I HA -0.080 4.065 4.170 -0.043 0.000 0.284 283 I C 1.521 177.611 176.117 -0.045 0.000 1.134 283 I CA 0.228 61.420 61.300 -0.179 0.000 1.410 283 I CB 1.019 38.891 38.000 -0.214 0.000 1.392 283 I HN 0.768 nan 8.210 nan 0.000 0.545 284 T N 0.722 115.302 114.554 0.044 0.000 3.060 284 T HA 0.127 4.452 4.350 -0.043 0.000 0.249 284 T C 0.518 175.271 174.700 0.088 0.000 1.079 284 T CA -0.162 61.971 62.100 0.056 0.000 1.013 284 T CB -0.127 68.776 68.868 0.058 0.000 0.975 284 T HN 0.474 nan 8.240 nan 0.000 0.518 285 N N 0.758 119.550 118.700 0.154 0.000 2.594 285 N HA 0.306 5.020 4.740 -0.043 0.000 0.280 285 N C -0.138 175.489 175.510 0.195 0.000 1.156 285 N CA -0.307 52.829 53.050 0.144 0.000 0.831 285 N CB 1.939 40.497 38.487 0.119 0.000 1.379 285 N HN -0.008 nan 8.380 nan 0.000 0.536 286 E N 1.050 121.330 120.200 0.133 0.000 2.274 286 E HA -0.031 4.293 4.350 -0.043 0.000 0.194 286 E C 0.873 177.524 176.600 0.085 0.000 0.996 286 E CA 1.048 57.528 56.400 0.133 0.000 0.840 286 E CB 0.225 29.976 29.700 0.084 0.000 0.772 286 E HN 0.645 nan 8.360 nan 0.000 0.491 287 Q N 0.142 119.974 119.800 0.052 0.000 2.369 287 Q HA -0.039 4.275 4.340 -0.043 0.000 0.206 287 Q C 0.494 176.480 176.000 -0.024 0.000 0.963 287 Q CA 0.277 56.091 55.803 0.018 0.000 0.894 287 Q CB 0.142 28.891 28.738 0.017 0.000 0.965 287 Q HN 0.247 nan 8.270 nan 0.000 0.475 288 Q N 1.545 121.312 119.800 -0.055 0.000 2.286 288 Q HA -0.026 4.288 4.340 -0.043 0.000 0.267 288 Q C 0.715 176.536 176.000 -0.300 0.000 1.028 288 Q CA -0.093 55.593 55.803 -0.196 0.000 0.901 288 Q CB 0.651 29.220 28.738 -0.282 0.000 1.183 288 Q HN 0.185 nan 8.270 nan 0.000 0.392 289 K N 2.806 123.062 120.400 -0.239 0.000 2.228 289 K HA -0.035 4.259 4.320 -0.043 0.000 0.202 289 K C -0.131 176.331 176.600 -0.230 0.000 1.051 289 K CA 0.908 57.096 56.287 -0.165 0.000 0.960 289 K CB 0.211 32.666 32.500 -0.074 0.000 0.743 289 K HN 0.649 nan 8.250 nan 0.000 0.458 290 E N -0.042 119.903 120.200 -0.425 0.000 2.392 290 E HA 0.361 4.685 4.350 -0.043 0.000 0.279 290 E C -1.484 174.772 176.600 -0.574 0.000 0.964 290 E CA -1.030 55.122 56.400 -0.413 0.000 0.777 290 E CB 1.042 30.555 29.700 -0.311 0.000 1.249 290 E HN -0.019 nan 8.360 nan 0.000 0.449 291 F N 0.679 120.643 119.950 0.023 0.000 2.507 291 F HA 0.506 5.007 4.527 -0.044 0.000 0.325 291 F C -0.378 175.572 175.800 0.251 0.000 1.116 291 F CA -0.914 57.178 58.000 0.154 0.000 0.930 291 F CB 2.176 41.320 39.000 0.240 0.000 1.146 291 F HN 0.223 nan 8.300 nan 0.000 0.447 292 V N 2.363 122.486 119.914 0.349 0.000 2.715 292 V HA 0.543 4.637 4.120 -0.043 0.000 0.310 292 V C -0.864 175.247 176.094 0.029 0.000 1.054 292 V CA -0.803 61.622 62.300 0.208 0.000 0.928 292 V CB 2.088 33.958 31.823 0.079 0.000 1.007 292 V HN 0.730 nan 8.190 nan 0.000 0.437 293 N N 2.723 121.339 118.700 -0.139 0.000 2.549 293 N HA 0.313 5.028 4.740 -0.043 0.000 0.290 293 N C -1.363 174.068 175.510 -0.132 0.000 1.122 293 N CA -0.440 52.377 53.050 -0.388 0.000 0.885 293 N CB 1.347 39.093 38.487 -1.235 0.000 1.455 293 N HN 0.646 nan 8.380 nan 0.000 0.521 294 N N 0.852 119.514 118.700 -0.063 0.000 2.518 294 N HA 0.309 5.024 4.740 -0.043 0.000 0.283 294 N C -0.772 174.771 175.510 0.055 0.000 1.119 294 N CA -0.050 53.013 53.050 0.021 0.000 0.983 294 N CB 1.550 40.049 38.487 0.020 0.000 1.139 294 N HN 0.441 nan 8.380 nan 0.000 0.465 295 S N 0.682 116.461 115.700 0.132 0.000 2.546 295 S HA 0.503 4.948 4.470 -0.043 0.000 0.274 295 S C -1.420 173.313 174.600 0.221 0.000 1.121 295 S CA -0.660 57.657 58.200 0.195 0.000 0.887 295 S CB 1.059 64.428 63.200 0.281 0.000 1.094 295 S HN 0.394 nan 8.310 nan 0.000 0.474 296 Q N 1.181 121.083 119.800 0.170 0.000 2.387 296 Q HA 0.864 5.178 4.340 -0.043 0.000 0.273 296 Q C -1.004 174.971 176.000 -0.041 0.000 1.089 296 Q CA -0.575 55.231 55.803 0.006 0.000 0.824 296 Q CB 2.045 30.695 28.738 -0.147 0.000 1.367 296 Q HN 0.818 nan 8.270 nan 0.000 0.443 297 A N 1.250 123.914 122.820 -0.261 0.000 2.393 297 A HA 0.785 5.079 4.320 -0.043 0.000 0.306 297 A C -1.743 175.583 177.584 -0.430 0.000 1.050 297 A CA -0.602 51.319 52.037 -0.194 0.000 0.724 297 A CB 1.305 20.323 19.000 0.030 0.000 1.248 297 A HN 0.616 nan 8.150 nan 0.000 0.424 298 W N 3.123 124.410 121.300 -0.022 0.000 2.521 298 W HA 0.518 5.174 4.660 -0.008 0.000 0.310 298 W C -1.348 175.167 176.519 -0.006 0.000 1.000 298 W CA -0.214 57.084 57.345 -0.078 0.000 1.353 298 W CB 1.488 30.915 29.460 -0.054 0.000 1.276 298 W HN 0.843 nan 8.180 nan 0.000 0.417 299 Y N -0.395 119.921 120.300 0.025 0.000 2.670 299 Y HA 0.615 5.131 4.550 -0.055 0.000 0.334 299 Y C -1.463 174.331 175.900 -0.176 0.000 1.185 299 Y CA -1.652 56.396 58.100 -0.088 0.000 1.053 299 Y CB 1.644 39.996 38.460 -0.181 0.000 1.298 299 Y HN 0.256 nan 8.280 nan 0.000 0.459 300 Q N 1.672 121.472 119.800 -0.000 0.000 2.309 300 Q HA 0.246 4.560 4.340 -0.043 0.000 0.254 300 Q C -1.788 174.163 176.000 -0.082 0.000 0.938 300 Q CA -0.518 55.241 55.803 -0.073 0.000 0.789 300 Q CB 1.910 30.623 28.738 -0.042 0.000 1.313 300 Q HN 0.833 nan 8.270 nan 0.000 0.438 301 E N 3.253 123.362 120.200 -0.152 0.000 2.259 301 E HA 0.035 4.359 4.350 -0.043 0.000 0.281 301 E C -0.769 175.892 176.600 0.102 0.000 1.037 301 E CA -0.425 55.967 56.400 -0.013 0.000 0.854 301 E CB 0.679 30.383 29.700 0.006 0.000 1.051 301 E HN 0.563 nan 8.360 nan 0.000 0.409 302 H N 3.679 122.826 119.070 0.129 0.000 3.046 302 H HA 0.037 4.564 4.556 -0.048 0.000 0.303 302 H C 0.876 176.269 175.328 0.107 0.000 1.002 302 H CA 2.004 58.143 56.048 0.151 0.000 1.460 302 H CB 0.663 30.597 29.762 0.286 0.000 1.493 302 H HN 0.915 nan 8.280 nan 0.000 0.559 303 G N 4.865 113.634 108.800 -0.051 0.000 2.611 303 G HA2 -0.218 3.716 3.960 -0.043 0.000 0.208 303 G HA3 -0.218 3.716 3.960 -0.043 0.000 0.208 303 G C 0.313 175.216 174.900 0.006 0.000 1.201 303 G CA 0.061 45.177 45.100 0.026 0.000 0.739 303 G HN 0.556 nan 8.290 nan 0.000 0.528 304 K N 0.920 121.339 120.400 0.031 0.000 2.117 304 K HA 0.562 4.856 4.320 -0.043 0.000 0.240 304 K C 0.072 176.663 176.600 -0.015 0.000 1.031 304 K CA -0.497 55.804 56.287 0.025 0.000 0.909 304 K CB 0.782 33.320 32.500 0.063 0.000 1.097 304 K HN 0.239 nan 8.250 nan 0.000 0.492 305 E N 1.679 121.870 120.200 -0.015 0.000 2.373 305 E HA -0.014 4.310 4.350 -0.043 0.000 0.263 305 E C -0.815 175.737 176.600 -0.081 0.000 1.073 305 E CA -0.105 56.269 56.400 -0.044 0.000 0.894 305 E CB 0.680 30.360 29.700 -0.034 0.000 1.008 305 E HN 0.403 nan 8.360 nan 0.000 0.420 306 E N 0.571 120.707 120.200 -0.106 0.000 2.349 306 E HA 0.367 4.691 4.350 -0.043 0.000 0.265 306 E C -0.914 175.534 176.600 -0.254 0.000 1.064 306 E CA -0.778 55.519 56.400 -0.170 0.000 0.886 306 E CB 1.165 30.798 29.700 -0.112 0.000 1.036 306 E HN 0.109 nan 8.360 nan 0.000 0.413 307 V N 2.710 122.348 119.914 -0.460 0.000 2.448 307 V HA 0.270 4.365 4.120 -0.043 0.000 0.295 307 V C -0.804 175.035 176.094 -0.426 0.000 1.025 307 V CA -0.973 61.006 62.300 -0.536 0.000 0.859 307 V CB 1.492 32.719 31.823 -0.992 0.000 0.988 307 V HN 0.689 nan 8.190 nan 0.000 0.431 308 N N 3.989 122.492 118.700 -0.329 0.000 2.682 308 N HA 0.390 5.104 4.740 -0.043 0.000 0.252 308 N C 0.715 175.902 175.510 -0.538 0.000 1.081 308 N CA 0.339 53.212 53.050 -0.294 0.000 0.844 308 N CB 1.672 40.161 38.487 0.003 0.000 1.167 308 N HN 1.070 nan 8.380 nan 0.000 0.523 309 G N 1.389 109.384 108.800 -1.341 0.000 2.198 309 G HA2 -0.298 3.637 3.960 -0.043 0.000 0.257 309 G HA3 -0.298 3.637 3.960 -0.043 0.000 0.257 309 G C 0.145 174.688 174.900 -0.594 0.000 1.042 309 G CA 0.050 44.411 45.100 -1.232 0.000 0.791 309 G HN 0.527 nan 8.290 nan 0.000 0.502 310 K N 0.897 121.015 120.400 -0.471 0.000 2.298 310 K HA 0.458 4.752 4.320 -0.043 0.000 0.280 310 K C 1.068 177.496 176.600 -0.287 0.000 1.032 310 K CA 0.223 56.317 56.287 -0.322 0.000 0.958 310 K CB 0.315 32.649 32.500 -0.277 0.000 0.978 310 K HN 0.461 nan 8.250 nan 0.000 0.472 311 S N 3.826 119.341 115.700 -0.308 0.000 2.474 311 S HA 0.278 4.722 4.470 -0.043 0.000 0.276 311 S C -0.514 173.906 174.600 -0.301 0.000 1.227 311 S CA -0.616 57.474 58.200 -0.183 0.000 1.050 311 S CB -0.009 63.120 63.200 -0.118 0.000 0.939 311 S HN 0.415 nan 8.310 nan 0.000 0.490 312 F N 3.038 123.059 119.950 0.119 0.000 2.359 312 F HA 0.414 4.913 4.527 -0.047 0.000 0.370 312 F C 0.101 175.991 175.800 0.150 0.000 1.077 312 F CA -0.889 57.211 58.000 0.167 0.000 1.136 312 F CB 0.771 39.928 39.000 0.262 0.000 1.387 312 F HN 0.500 nan 8.300 nan 0.000 0.468 313 N N 1.619 120.458 118.700 0.232 0.000 2.399 313 N HA 0.287 5.001 4.740 -0.043 0.000 0.295 313 N C -1.181 174.492 175.510 0.271 0.000 1.048 313 N CA -0.652 52.517 53.050 0.198 0.000 0.886 313 N CB 1.483 40.030 38.487 0.101 0.000 1.185 313 N HN 0.522 nan 8.380 nan 0.000 0.487 314 H N -0.610 118.570 119.070 0.183 0.000 2.717 314 H HA 0.552 5.082 4.556 -0.043 0.000 0.366 314 H C -1.025 174.471 175.328 0.279 0.000 1.132 314 H CA -0.290 55.902 56.048 0.240 0.000 1.180 314 H CB 1.315 31.266 29.762 0.314 0.000 1.678 314 H HN 0.344 nan 8.280 nan 0.000 0.537 315 T N 3.986 118.394 114.554 -0.244 0.000 2.824 315 T HA 0.443 4.767 4.350 -0.043 0.000 0.282 315 T C -0.877 173.716 174.700 -0.178 0.000 0.993 315 T CA -0.736 61.302 62.100 -0.104 0.000 0.967 315 T CB 1.169 69.926 68.868 -0.185 0.000 0.960 315 T HN 0.306 nan 8.240 nan 0.000 0.441 316 V N 4.086 124.011 119.914 0.018 0.000 2.417 316 V HA 0.328 4.423 4.120 -0.043 0.000 0.291 316 V C 0.046 176.128 176.094 -0.020 0.000 1.024 316 V CA -1.003 61.298 62.300 0.002 0.000 0.861 316 V CB 1.010 32.805 31.823 -0.046 0.000 0.985 316 V HN 0.852 nan 8.190 nan 0.000 0.436 317 H N 3.278 122.371 119.070 0.038 0.000 2.652 317 H HA 0.248 4.778 4.556 -0.042 0.000 0.349 317 H C 0.136 175.478 175.328 0.022 0.000 1.099 317 H CA -0.138 55.915 56.048 0.008 0.000 1.417 317 H CB 1.204 30.946 29.762 -0.033 0.000 1.457 317 H HN 0.579 nan 8.280 nan 0.000 0.568 318 N N 1.402 120.187 118.700 0.141 0.000 2.322 318 N HA 0.085 4.799 4.740 -0.043 0.000 0.270 318 N C -0.413 175.091 175.510 -0.010 0.000 1.286 318 N CA -0.314 52.807 53.050 0.119 0.000 0.948 318 N CB 0.566 39.138 38.487 0.142 0.000 1.164 318 N HN 0.363 nan 8.380 nan 0.000 0.551 319 I N 2.015 122.561 120.570 -0.039 0.000 2.378 319 I HA 0.267 4.412 4.170 -0.043 0.000 0.291 319 I C -0.329 175.790 176.117 0.002 0.000 0.992 319 I CA -0.688 60.555 61.300 -0.094 0.000 1.154 319 I CB 0.644 38.548 38.000 -0.160 0.000 1.315 319 I HN 0.301 nan 8.210 nan 0.000 0.448 320 N N 5.486 124.195 118.700 0.015 0.000 2.434 320 N HA 0.658 5.372 4.740 -0.043 0.000 0.272 320 N C -0.476 175.095 175.510 0.101 0.000 1.040 320 N CA -0.252 52.828 53.050 0.051 0.000 0.956 320 N CB 2.278 40.786 38.487 0.034 0.000 1.108 320 N HN 0.730 nan 8.380 nan 0.000 0.481 321 A N 2.521 125.413 122.820 0.121 0.000 2.459 321 A HA 0.601 4.895 4.320 -0.043 0.000 0.296 321 A C -1.001 176.680 177.584 0.161 0.000 1.039 321 A CA -0.802 51.342 52.037 0.177 0.000 0.698 321 A CB 1.309 20.424 19.000 0.191 0.000 1.261 321 A HN 0.578 nan 8.150 nan 0.000 0.405 322 N N -0.121 118.702 118.700 0.206 0.000 2.329 322 N HA 0.793 5.507 4.740 -0.043 0.000 0.282 322 N C -1.230 174.356 175.510 0.127 0.000 1.198 322 N CA 0.030 53.190 53.050 0.183 0.000 0.790 322 N CB 2.390 41.034 38.487 0.262 0.000 1.579 322 N HN 1.155 nan 8.380 nan 0.000 0.475 323 A N 0.481 123.250 122.820 -0.085 0.000 2.679 323 A HA 0.643 4.937 4.320 -0.043 0.000 0.288 323 A C -0.057 177.222 177.584 -0.509 0.000 1.160 323 A CA -0.577 51.265 52.037 -0.325 0.000 0.763 323 A CB 0.312 19.258 19.000 -0.090 0.000 1.270 323 A HN 0.555 nan 8.150 nan 0.000 0.417 324 G N 0.476 108.551 108.800 -1.209 0.000 2.412 324 G HA2 0.647 4.581 3.960 -0.043 0.000 0.318 324 G HA3 0.647 4.581 3.960 -0.043 0.000 0.318 324 G C -0.711 173.928 174.900 -0.435 0.000 1.146 324 G CA -0.592 44.101 45.100 -0.679 0.000 0.882 324 G HN 1.029 nan 8.290 nan 0.000 0.501 325 I N -0.091 120.393 120.570 -0.144 0.000 2.680 325 I HA 0.371 4.516 4.170 -0.043 0.000 0.291 325 I C -1.046 175.065 176.117 -0.010 0.000 1.244 325 I CA -0.614 60.655 61.300 -0.052 0.000 1.042 325 I CB 2.192 40.239 38.000 0.077 0.000 1.277 325 I HN 0.499 nan 8.210 nan 0.000 0.423 326 E N 5.004 125.192 120.200 -0.021 0.000 2.183 326 E HA 0.738 5.063 4.350 -0.043 0.000 0.271 326 E C -0.615 175.985 176.600 -0.000 0.000 0.919 326 E CA -0.871 55.527 56.400 -0.002 0.000 0.781 326 E CB 2.277 31.975 29.700 -0.003 0.000 1.140 326 E HN 0.754 nan 8.360 nan 0.000 0.402 327 G N 1.009 109.815 108.800 0.010 0.000 2.720 327 G HA2 0.447 4.382 3.960 -0.043 0.000 0.295 327 G HA3 0.447 4.382 3.960 -0.043 0.000 0.295 327 G C -1.090 173.816 174.900 0.010 0.000 1.437 327 G CA -0.501 44.606 45.100 0.011 0.000 0.886 327 G HN 0.309 nan 8.290 nan 0.000 0.509 328 T N 0.860 115.418 114.554 0.007 0.000 2.792 328 T HA 0.596 4.920 4.350 -0.043 0.000 0.280 328 T C 0.536 175.240 174.700 0.006 0.000 0.990 328 T CA -0.427 61.676 62.100 0.006 0.000 0.960 328 T CB 1.637 70.507 68.868 0.003 0.000 0.939 328 T HN 0.531 nan 8.240 nan 0.000 0.439 329 V N 3.316 123.235 119.914 0.007 0.000 3.295 329 V HA 0.552 4.646 4.120 -0.043 0.000 0.308 329 V C 0.657 176.754 176.094 0.005 0.000 1.068 329 V CA -1.271 61.033 62.300 0.007 0.000 1.062 329 V CB 0.525 32.354 31.823 0.009 0.000 1.162 329 V HN 1.082 nan 8.190 nan 0.000 0.456 330 K N 0.000 120.403 120.400 0.005 0.000 2.780 330 K HA 0.000 4.294 4.320 -0.043 0.000 0.191 330 K CA 0.000 56.289 56.287 0.004 0.000 0.838 330 K CB 0.000 32.503 32.500 0.004 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543