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 2pi3_1_O DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGS MKVLVSKSSN ADGKYDLIAT VDALELSGTS DKNNGSGVLE DATA SEQUENCE GVKADASKVK LTISDDLGQT TLEVFKSDGS TLVSKFVTSK DKSSTFEKFN DATA SEQUENCE EKGEVSEKFI TRADGTRLEY TGIKSDGSGK AKEVLKGYVL EGTLTAEKTT DATA SEQUENCE LVVKEGTVTL SKNISKSGEV SVELNDTDSS AATKKTAAWN SGTSTLTITV DATA SEQUENCE NSKKTKDLVF TSSNTITVQQ YDSNGTSLEG SAVEITKLDE IKNALK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.528 175.510 0.031 0.000 1.280 28 N CA 0.000 53.062 53.050 0.020 0.000 0.885 28 N CB 0.000 38.495 38.487 0.014 0.000 1.341 29 S N 0.277 115.995 115.700 0.029 0.000 2.595 29 S HA 0.808 5.272 4.470 -0.010 0.000 0.281 29 S C -0.870 173.747 174.600 0.028 0.000 1.117 29 S CA -0.580 57.642 58.200 0.037 0.000 0.873 29 S CB 2.419 65.639 63.200 0.032 0.000 1.108 29 S HN 0.063 nan 8.310 nan 0.000 0.477 30 V N 1.688 121.619 119.914 0.029 0.000 2.417 30 V HA 0.607 4.721 4.120 -0.010 0.000 0.291 30 V C 0.303 176.401 176.094 0.008 0.000 1.024 30 V CA -0.669 61.641 62.300 0.015 0.000 0.861 30 V CB 1.486 33.315 31.823 0.010 0.000 0.985 30 V HN 0.990 nan 8.190 nan 0.000 0.436 31 S N 3.968 119.670 115.700 0.003 0.000 2.499 31 S HA 0.544 5.008 4.470 -0.010 0.000 0.275 31 S C -0.466 174.131 174.600 -0.006 0.000 1.257 31 S CA -0.348 57.852 58.200 -0.001 0.000 1.050 31 S CB 0.727 63.926 63.200 -0.002 0.000 0.937 31 S HN 0.511 nan 8.310 nan 0.000 0.490 32 V N 5.589 125.498 119.914 -0.008 0.000 2.459 32 V HA 0.389 4.503 4.120 -0.010 0.000 0.295 32 V C -0.383 175.704 176.094 -0.012 0.000 1.029 32 V CA -0.987 61.306 62.300 -0.013 0.000 0.874 32 V CB 1.933 33.745 31.823 -0.019 0.000 0.985 32 V HN 0.810 nan 8.190 nan 0.000 0.438 33 D N 4.937 125.330 120.400 -0.012 0.000 2.264 33 D HA 0.569 5.202 4.640 -0.010 0.000 0.250 33 D C -0.377 175.917 176.300 -0.010 0.000 1.113 33 D CA 0.074 54.068 54.000 -0.011 0.000 0.871 33 D CB 2.040 42.834 40.800 -0.011 0.000 1.167 33 D HN 0.279 nan 8.370 nan 0.000 0.447 34 L N 2.338 123.555 121.223 -0.011 0.000 2.301 34 L HA 0.438 4.771 4.340 -0.010 0.000 0.264 34 L C -2.299 174.567 176.870 -0.008 0.000 1.016 34 L CA -2.255 52.580 54.840 -0.008 0.000 0.821 34 L CB 1.746 43.801 42.059 -0.007 0.000 1.346 34 L HN 0.031 nan 8.230 nan 0.000 0.429 35 P HA 0.022 nan 4.420 nan 0.000 0.267 35 P C 0.527 177.821 177.300 -0.011 0.000 1.201 35 P CA 0.680 63.780 63.100 0.000 0.000 0.775 35 P CB 0.388 32.095 31.700 0.012 0.000 0.854 36 G N 1.430 110.221 108.800 -0.015 0.000 2.179 36 G HA2 -0.307 3.646 3.960 -0.010 0.000 0.257 36 G HA3 -0.307 3.646 3.960 -0.010 0.000 0.257 36 G C 0.535 175.407 174.900 -0.047 0.000 1.010 36 G CA 0.420 45.499 45.100 -0.036 0.000 0.736 36 G HN 0.576 nan 8.290 nan 0.000 0.513 37 S N -2.163 113.517 115.700 -0.033 0.000 3.380 37 S HA -0.252 4.211 4.470 -0.010 0.000 0.300 37 S C 0.970 175.549 174.600 -0.036 0.000 1.255 37 S CA 1.821 60.001 58.200 -0.033 0.000 0.963 37 S CB -1.330 61.847 63.200 -0.038 0.000 1.106 37 S HN 0.899 nan 8.310 nan 0.000 0.629 38 M N 0.723 120.301 119.600 -0.035 0.000 2.228 38 M HA 0.294 4.768 4.480 -0.010 0.000 0.326 38 M C 0.437 176.724 176.300 -0.023 0.000 1.122 38 M CA 0.670 55.949 55.300 -0.034 0.000 1.161 38 M CB 0.650 33.229 32.600 -0.034 0.000 1.437 38 M HN 0.063 nan 8.290 nan 0.000 0.465 39 K N 0.884 121.272 120.400 -0.020 0.000 2.422 39 K HA 0.665 4.979 4.320 -0.010 0.000 0.251 39 K C -1.711 174.884 176.600 -0.009 0.000 0.933 39 K CA -0.767 55.512 56.287 -0.014 0.000 0.798 39 K CB 2.907 35.399 32.500 -0.013 0.000 1.238 39 K HN 0.428 nan 8.250 nan 0.000 0.428 40 V N 4.525 124.436 119.914 -0.005 0.000 2.656 40 V HA 0.459 4.573 4.120 -0.010 0.000 0.307 40 V C -1.272 174.823 176.094 0.003 0.000 1.051 40 V CA -0.901 61.399 62.300 0.000 0.000 0.893 40 V CB 1.459 33.283 31.823 0.002 0.000 0.999 40 V HN 0.616 nan 8.190 nan 0.000 0.426 41 L N 6.661 127.890 121.223 0.009 0.000 2.276 41 L HA 0.586 4.920 4.340 -0.010 0.000 0.286 41 L C -0.252 176.635 176.870 0.027 0.000 1.061 41 L CA -0.410 54.439 54.840 0.016 0.000 0.807 41 L CB 1.597 43.666 42.059 0.017 0.000 1.177 41 L HN 0.508 nan 8.230 nan 0.000 0.429 42 V N 3.468 123.401 119.914 0.032 0.000 2.555 42 V HA 0.436 4.550 4.120 -0.010 0.000 0.302 42 V C 0.301 176.457 176.094 0.103 0.000 1.038 42 V CA -0.532 61.804 62.300 0.060 0.000 0.887 42 V CB 2.306 34.135 31.823 0.009 0.000 0.991 42 V HN 0.906 nan 8.190 nan 0.000 0.434 43 S N 5.223 121.024 115.700 0.168 0.000 2.558 43 S HA 0.145 4.608 4.470 -0.010 0.000 0.288 43 S C 0.818 175.558 174.600 0.234 0.000 1.318 43 S CA -0.072 58.226 58.200 0.164 0.000 1.056 43 S CB 0.603 63.872 63.200 0.116 0.000 0.853 43 S HN 0.834 nan 8.310 nan 0.000 0.505 44 K N 1.024 121.510 120.400 0.142 0.000 2.211 44 K HA -0.017 4.297 4.320 -0.010 0.000 0.203 44 K C 0.811 177.540 176.600 0.214 0.000 1.050 44 K CA 1.100 57.473 56.287 0.143 0.000 0.945 44 K CB -0.091 32.454 32.500 0.075 0.000 0.732 44 K HN 0.853 nan 8.250 nan 0.000 0.451 45 S N -0.553 115.229 115.700 0.136 0.000 2.627 45 S HA 0.400 4.863 4.470 -0.010 0.000 0.283 45 S C -0.355 174.020 174.600 -0.375 0.000 1.127 45 S CA -1.073 57.132 58.200 0.009 0.000 0.863 45 S CB 1.903 65.093 63.200 -0.016 0.000 1.121 45 S HN 0.106 nan 8.310 nan 0.000 0.479 46 S N 1.000 116.329 115.700 -0.618 0.000 2.646 46 S HA 0.553 5.017 4.470 -0.010 0.000 0.276 46 S C 0.099 174.492 174.600 -0.345 0.000 1.222 46 S CA -0.695 57.024 58.200 -0.803 0.000 1.014 46 S CB 0.119 62.855 63.200 -0.774 0.000 0.991 46 S HN 0.965 nan 8.310 nan 0.000 0.533 47 N N 0.741 119.280 118.700 -0.269 0.000 2.374 47 N HA 0.424 5.157 4.740 -0.010 0.000 0.284 47 N C 1.166 176.612 175.510 -0.107 0.000 1.280 47 N CA -0.226 52.737 53.050 -0.144 0.000 0.963 47 N CB -0.449 37.976 38.487 -0.104 0.000 1.141 47 N HN 0.720 nan 8.380 nan 0.000 0.565 48 A N -1.048 121.730 122.820 -0.069 0.000 2.019 48 A HA -0.135 4.178 4.320 -0.010 0.000 0.219 48 A C 1.111 178.670 177.584 -0.043 0.000 1.164 48 A CA 1.439 53.447 52.037 -0.049 0.000 0.644 48 A CB -0.669 18.310 19.000 -0.035 0.000 0.805 48 A HN 0.706 nan 8.150 nan 0.000 0.449 49 D N -1.217 119.156 120.400 -0.045 0.000 2.349 49 D HA 0.212 4.846 4.640 -0.010 0.000 0.224 49 D C 1.380 177.659 176.300 -0.034 0.000 1.029 49 D CA 1.053 55.033 54.000 -0.032 0.000 0.879 49 D CB 0.062 40.847 40.800 -0.024 0.000 0.906 49 D HN 0.596 nan 8.370 nan 0.000 0.528 50 G N 1.005 109.766 108.800 -0.064 0.000 2.159 50 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.256 50 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.256 50 G C 0.372 175.225 174.900 -0.079 0.000 0.977 50 G CA -0.032 45.028 45.100 -0.066 0.000 0.652 50 G HN 0.143 nan 8.290 nan 0.000 0.531 51 K N -0.399 119.939 120.400 -0.103 0.000 2.098 51 K HA 0.622 4.936 4.320 -0.010 0.000 0.258 51 K C -0.586 175.902 176.600 -0.187 0.000 0.973 51 K CA -0.673 55.588 56.287 -0.042 0.000 0.898 51 K CB 1.157 33.656 32.500 -0.001 0.000 1.057 51 K HN 0.164 nan 8.250 nan 0.000 0.447 52 Y N 0.468 120.770 120.300 0.004 0.000 2.387 52 Y HA 0.164 4.707 4.550 -0.010 0.000 0.336 52 Y C 0.520 176.422 175.900 0.004 0.000 1.067 52 Y CA -0.397 57.705 58.100 0.004 0.000 1.114 52 Y CB 1.247 39.709 38.460 0.004 0.000 1.208 52 Y HN 0.406 nan 8.280 nan 0.000 0.458 53 D N 3.475 123.949 120.400 0.124 0.000 2.255 53 D HA 0.428 5.062 4.640 -0.010 0.000 0.249 53 D C -0.744 175.611 176.300 0.091 0.000 1.078 53 D CA -0.064 53.984 54.000 0.080 0.000 0.896 53 D CB 1.580 42.404 40.800 0.040 0.000 1.194 53 D HN 0.389 nan 8.370 nan 0.000 0.429 54 L N 2.349 123.609 121.223 0.063 0.000 2.386 54 L HA 0.522 4.856 4.340 -0.010 0.000 0.271 54 L C -0.540 176.351 176.870 0.034 0.000 0.993 54 L CA -0.787 54.082 54.840 0.049 0.000 0.819 54 L CB 2.148 44.233 42.059 0.044 0.000 1.294 54 L HN 0.121 nan 8.230 nan 0.000 0.414 55 I N 2.009 122.595 120.570 0.027 0.000 2.686 55 I HA 0.793 4.957 4.170 -0.010 0.000 0.295 55 I C -0.402 175.724 176.117 0.014 0.000 1.114 55 I CA -0.382 60.930 61.300 0.020 0.000 1.038 55 I CB 2.099 40.109 38.000 0.017 0.000 1.238 55 I HN 0.744 nan 8.210 nan 0.000 0.420 56 A N 3.575 126.402 122.820 0.011 0.000 2.587 56 A HA 0.856 5.170 4.320 -0.010 0.000 0.293 56 A C -0.954 176.631 177.584 0.001 0.000 1.087 56 A CA -0.478 51.562 52.037 0.004 0.000 0.692 56 A CB 1.843 20.845 19.000 0.003 0.000 1.291 56 A HN 0.566 nan 8.150 nan 0.000 0.407 57 T N 1.226 115.777 114.554 -0.006 0.000 2.786 57 T HA 0.579 4.923 4.350 -0.010 0.000 0.283 57 T C -0.965 173.723 174.700 -0.020 0.000 0.992 57 T CA -0.281 61.813 62.100 -0.010 0.000 0.954 57 T CB 0.993 69.855 68.868 -0.010 0.000 0.934 57 T HN 0.658 nan 8.240 nan 0.000 0.440 58 V N 3.465 123.366 119.914 -0.021 0.000 2.483 58 V HA 0.328 4.441 4.120 -0.010 0.000 0.297 58 V C -0.310 175.760 176.094 -0.041 0.000 1.027 58 V CA -0.995 61.281 62.300 -0.039 0.000 0.855 58 V CB 1.613 33.414 31.823 -0.036 0.000 0.995 58 V HN 0.971 nan 8.190 nan 0.000 0.424 59 D N 4.475 124.840 120.400 -0.059 0.000 2.686 59 D HA -0.268 4.366 4.640 -0.010 0.000 0.235 59 D C 1.137 177.420 176.300 -0.029 0.000 1.160 59 D CA 1.262 55.230 54.000 -0.054 0.000 0.645 59 D CB -0.766 39.999 40.800 -0.059 0.000 1.039 59 D HN 1.532 nan 8.370 nan 0.000 0.423 60 A N -2.056 120.749 122.820 -0.026 0.000 2.979 60 A HA -0.245 4.069 4.320 -0.010 0.000 0.260 60 A C 0.317 177.897 177.584 -0.007 0.000 1.282 60 A CA 1.315 53.343 52.037 -0.015 0.000 0.971 60 A CB -1.495 17.497 19.000 -0.014 0.000 1.124 60 A HN 0.560 nan 8.150 nan 0.000 0.826 61 L N 0.145 121.365 121.223 -0.005 0.000 2.313 61 L HA 0.679 5.013 4.340 -0.010 0.000 0.283 61 L C 0.126 176.999 176.870 0.004 0.000 1.013 61 L CA -0.337 54.506 54.840 0.004 0.000 0.816 61 L CB 1.485 43.551 42.059 0.012 0.000 1.236 61 L HN 0.330 nan 8.230 nan 0.000 0.419 62 E N 4.676 124.880 120.200 0.007 0.000 2.259 62 E HA 0.401 4.745 4.350 -0.010 0.000 0.281 62 E C -1.361 175.248 176.600 0.014 0.000 1.037 62 E CA -0.321 56.084 56.400 0.008 0.000 0.854 62 E CB 0.646 30.350 29.700 0.007 0.000 1.051 62 E HN 0.621 nan 8.360 nan 0.000 0.409 63 L N 3.241 124.473 121.223 0.015 0.000 2.334 63 L HA 0.526 4.860 4.340 -0.010 0.000 0.273 63 L C -0.148 176.734 176.870 0.021 0.000 1.013 63 L CA -0.806 54.047 54.840 0.022 0.000 0.816 63 L CB 1.825 43.899 42.059 0.025 0.000 1.278 63 L HN 0.567 nan 8.230 nan 0.000 0.431 64 S N 0.421 116.134 115.700 0.023 0.000 2.564 64 S HA 0.985 5.448 4.470 -0.010 0.000 0.274 64 S C -0.600 174.015 174.600 0.026 0.000 1.124 64 S CA -0.315 57.899 58.200 0.023 0.000 0.869 64 S CB 2.533 65.744 63.200 0.019 0.000 1.105 64 S HN 0.977 nan 8.310 nan 0.000 0.472 65 G N 0.319 109.136 108.800 0.028 0.000 2.548 65 G HA2 0.725 4.679 3.960 -0.010 0.000 0.301 65 G HA3 0.725 4.679 3.960 -0.010 0.000 0.301 65 G C -0.954 173.969 174.900 0.037 0.000 1.349 65 G CA -0.063 45.055 45.100 0.030 0.000 0.792 65 G HN 1.538 nan 8.290 nan 0.000 0.481 66 T N -2.673 111.905 114.554 0.040 0.000 2.896 66 T HA 0.809 5.152 4.350 -0.010 0.000 0.297 66 T C -0.637 174.100 174.700 0.063 0.000 1.108 66 T CA -0.470 61.663 62.100 0.054 0.000 1.004 66 T CB 1.896 70.787 68.868 0.039 0.000 1.159 66 T HN 1.457 nan 8.240 nan 0.000 0.499 67 S N -0.139 115.619 115.700 0.096 0.000 2.556 67 S HA 0.467 4.931 4.470 -0.010 0.000 0.271 67 S C -0.451 174.232 174.600 0.139 0.000 1.135 67 S CA -0.488 57.767 58.200 0.093 0.000 0.858 67 S CB 1.615 64.858 63.200 0.071 0.000 1.114 67 S HN 0.929 nan 8.310 nan 0.000 0.468 68 D N 1.924 122.385 120.400 0.102 0.000 2.340 68 D HA 0.168 4.801 4.640 -0.010 0.000 0.220 68 D C 0.111 176.483 176.300 0.120 0.000 1.039 68 D CA 0.340 54.414 54.000 0.124 0.000 0.866 68 D CB 0.071 40.915 40.800 0.074 0.000 0.913 68 D HN 0.303 nan 8.370 nan 0.000 0.523 69 K N 0.242 120.677 120.400 0.058 0.000 2.166 69 K HA 0.253 4.566 4.320 -0.010 0.000 0.245 69 K C 0.489 176.914 176.600 -0.291 0.000 0.967 69 K CA -0.717 55.535 56.287 -0.059 0.000 0.863 69 K CB 1.180 33.647 32.500 -0.055 0.000 1.107 69 K HN -0.065 nan 8.250 nan 0.000 0.436 70 N N 0.933 119.321 118.700 -0.520 0.000 2.230 70 N HA -0.082 4.651 4.740 -0.010 0.000 0.202 70 N C 0.094 175.326 175.510 -0.463 0.000 1.119 70 N CA 0.051 52.508 53.050 -0.987 0.000 0.851 70 N CB -0.000 37.846 38.487 -1.067 0.000 0.990 70 N HN 0.550 nan 8.380 nan 0.000 0.497 71 N N -0.321 118.225 118.700 -0.255 0.000 2.236 71 N HA 0.160 4.894 4.740 -0.010 0.000 0.196 71 N C 1.065 176.518 175.510 -0.095 0.000 1.114 71 N CA 0.626 53.589 53.050 -0.144 0.000 0.859 71 N CB 0.079 38.507 38.487 -0.098 0.000 0.982 71 N HN 0.251 nan 8.380 nan 0.000 0.493 72 G N 0.053 108.798 108.800 -0.093 0.000 2.195 72 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.224 72 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.224 72 G C 0.029 174.914 174.900 -0.025 0.000 0.990 72 G CA 0.229 45.302 45.100 -0.044 0.000 0.639 72 G HN 0.795 nan 8.290 nan 0.000 0.514 73 S N 0.019 115.701 115.700 -0.031 0.000 2.603 73 S HA 0.852 5.316 4.470 -0.010 0.000 0.268 73 S C 0.792 175.393 174.600 0.002 0.000 1.317 73 S CA 0.902 59.096 58.200 -0.011 0.000 1.012 73 S CB 2.199 65.392 63.200 -0.012 0.000 0.926 73 S HN 2.389 nan 8.310 nan 0.000 0.539 74 G N -0.108 108.700 108.800 0.014 0.000 2.270 74 G HA2 0.247 4.201 3.960 -0.010 0.000 0.268 74 G HA3 0.247 4.201 3.960 -0.010 0.000 0.268 74 G C -1.523 173.395 174.900 0.030 0.000 1.312 74 G CA -0.358 44.756 45.100 0.024 0.000 1.050 74 G HN 1.387 nan 8.290 nan 0.000 0.474 75 V N 0.483 120.417 119.914 0.034 0.000 2.495 75 V HA 0.756 4.870 4.120 -0.010 0.000 0.298 75 V C -0.379 175.738 176.094 0.038 0.000 1.031 75 V CA -0.538 61.786 62.300 0.039 0.000 0.871 75 V CB 1.202 33.048 31.823 0.039 0.000 0.988 75 V HN 0.708 nan 8.190 nan 0.000 0.432 76 L N 4.581 125.829 121.223 0.042 0.000 2.354 76 L HA 0.697 5.031 4.340 -0.010 0.000 0.269 76 L C -0.151 176.748 176.870 0.047 0.000 1.005 76 L CA -0.190 54.673 54.840 0.039 0.000 0.819 76 L CB 2.026 44.104 42.059 0.033 0.000 1.311 76 L HN 0.624 nan 8.230 nan 0.000 0.423 77 E N 0.215 120.440 120.200 0.041 0.000 2.367 77 E HA 0.831 5.174 4.350 -0.010 0.000 0.273 77 E C -0.786 175.838 176.600 0.040 0.000 0.903 77 E CA -0.924 55.505 56.400 0.048 0.000 0.764 77 E CB 2.687 32.410 29.700 0.038 0.000 1.252 77 E HN 0.730 nan 8.360 nan 0.000 0.446 78 G N -0.052 108.777 108.800 0.048 0.000 2.682 78 G HA2 0.571 4.525 3.960 -0.010 0.000 0.290 78 G HA3 0.571 4.525 3.960 -0.010 0.000 0.290 78 G C -1.575 173.353 174.900 0.046 0.000 1.425 78 G CA -0.476 44.647 45.100 0.039 0.000 0.807 78 G HN 0.281 nan 8.290 nan 0.000 0.482 79 V N 0.817 120.753 119.914 0.036 0.000 2.577 79 V HA 0.408 4.522 4.120 -0.010 0.000 0.303 79 V C -0.005 176.110 176.094 0.034 0.000 1.042 79 V CA -0.994 61.329 62.300 0.038 0.000 0.872 79 V CB 1.630 33.469 31.823 0.027 0.000 0.998 79 V HN 0.735 nan 8.190 nan 0.000 0.423 80 K N 2.249 122.673 120.400 0.040 0.000 2.180 80 K HA 0.625 4.939 4.320 -0.010 0.000 0.251 80 K C 0.422 177.039 176.600 0.028 0.000 1.014 80 K CA -0.236 56.072 56.287 0.034 0.000 0.913 80 K CB 0.745 33.270 32.500 0.041 0.000 1.008 80 K HN 0.824 nan 8.250 nan 0.000 0.490 81 A N 2.945 125.780 122.820 0.024 0.000 2.444 81 A HA 0.084 4.398 4.320 -0.010 0.000 0.287 81 A C 0.176 177.775 177.584 0.025 0.000 1.195 81 A CA 0.644 52.694 52.037 0.021 0.000 0.858 81 A CB -0.569 18.441 19.000 0.017 0.000 1.117 81 A HN 0.919 nan 8.150 nan 0.000 0.521 82 D N -0.035 120.380 120.400 0.025 0.000 4.397 82 D HA -0.086 4.548 4.640 -0.010 0.000 0.099 82 D C 0.414 176.732 176.300 0.031 0.000 0.406 82 D CA 1.044 55.060 54.000 0.028 0.000 0.584 82 D CB -1.647 39.172 40.800 0.031 0.000 1.628 82 D HN 2.022 nan 8.370 nan 0.000 0.081 83 A N -0.757 122.082 122.820 0.032 0.000 3.469 83 A HA -0.106 4.208 4.320 -0.010 0.000 0.244 83 A C 0.742 178.353 177.584 0.044 0.000 1.181 83 A CA 0.977 53.033 52.037 0.031 0.000 1.418 83 A CB -2.333 16.682 19.000 0.025 0.000 1.060 83 A HN 0.940 nan 8.150 nan 0.000 0.897 84 S N 1.730 117.463 115.700 0.055 0.000 2.549 84 S HA 0.382 4.846 4.470 -0.010 0.000 0.286 84 S C 0.307 174.963 174.600 0.092 0.000 1.314 84 S CA 0.042 58.289 58.200 0.080 0.000 1.062 84 S CB 0.495 63.742 63.200 0.078 0.000 0.865 84 S HN 0.401 nan 8.310 nan 0.000 0.498 85 K N 2.399 122.882 120.400 0.139 0.000 2.183 85 K HA 0.479 4.793 4.320 -0.010 0.000 0.274 85 K C -0.762 175.975 176.600 0.229 0.000 1.009 85 K CA -0.522 55.857 56.287 0.154 0.000 0.888 85 K CB 1.439 34.010 32.500 0.119 0.000 1.078 85 K HN 0.318 nan 8.250 nan 0.000 0.459 86 V N 2.821 122.834 119.914 0.165 0.000 2.459 86 V HA 0.400 4.513 4.120 -0.010 0.000 0.295 86 V C -0.098 176.094 176.094 0.163 0.000 1.029 86 V CA -0.843 61.547 62.300 0.151 0.000 0.874 86 V CB 1.781 33.657 31.823 0.089 0.000 0.985 86 V HN 0.615 nan 8.190 nan 0.000 0.438 87 K N 4.096 124.608 120.400 0.187 0.000 2.471 87 K HA 0.637 4.951 4.320 -0.010 0.000 0.252 87 K C -1.908 174.763 176.600 0.119 0.000 0.938 87 K CA -0.761 55.630 56.287 0.173 0.000 0.796 87 K CB 1.981 34.653 32.500 0.287 0.000 1.161 87 K HN 0.539 nan 8.250 nan 0.000 0.425 88 L N 3.532 124.807 121.223 0.086 0.000 2.298 88 L HA 0.471 4.805 4.340 -0.010 0.000 0.284 88 L C -1.220 175.687 176.870 0.062 0.000 1.013 88 L CA 0.248 55.128 54.840 0.066 0.000 0.824 88 L CB 1.773 43.858 42.059 0.044 0.000 1.221 88 L HN 0.569 nan 8.230 nan 0.000 0.418 89 T N 6.667 121.259 114.554 0.064 0.000 2.770 89 T HA 0.588 4.932 4.350 -0.010 0.000 0.283 89 T C -0.133 174.594 174.700 0.045 0.000 0.988 89 T CA -0.056 62.078 62.100 0.056 0.000 0.957 89 T CB 0.659 69.565 68.868 0.063 0.000 0.930 89 T HN 0.421 nan 8.240 nan 0.000 0.443 90 I N 3.332 123.922 120.570 0.034 0.000 2.339 90 I HA 0.283 4.447 4.170 -0.010 0.000 0.290 90 I C 0.981 177.111 176.117 0.022 0.000 0.994 90 I CA -0.679 60.636 61.300 0.025 0.000 1.191 90 I CB 1.489 39.499 38.000 0.016 0.000 1.343 90 I HN 0.662 nan 8.210 nan 0.000 0.458 91 S N 2.867 118.581 115.700 0.023 0.000 2.576 91 S HA 0.059 4.523 4.470 -0.010 0.000 0.272 91 S C 0.698 175.304 174.600 0.011 0.000 1.352 91 S CA -0.487 57.725 58.200 0.020 0.000 1.021 91 S CB 0.938 64.151 63.200 0.023 0.000 0.887 91 S HN 0.581 nan 8.310 nan 0.000 0.542 92 D N 1.110 121.515 120.400 0.009 0.000 2.182 92 D HA -0.094 4.539 4.640 -0.010 0.000 0.201 92 D C 1.198 177.496 176.300 -0.004 0.000 0.986 92 D CA 1.755 55.757 54.000 0.002 0.000 0.847 92 D CB -0.308 40.494 40.800 0.004 0.000 0.942 92 D HN 0.879 nan 8.370 nan 0.000 0.467 93 D N -0.324 120.076 120.400 0.000 0.000 2.340 93 D HA -0.018 4.616 4.640 -0.010 0.000 0.217 93 D C 1.047 177.346 176.300 -0.002 0.000 1.081 93 D CA -0.120 53.878 54.000 -0.002 0.000 0.842 93 D CB -0.392 40.409 40.800 0.002 0.000 0.934 93 D HN 0.216 nan 8.370 nan 0.000 0.511 94 L N -1.208 120.015 121.223 -0.001 0.000 4.696 94 L HA -0.204 4.130 4.340 -0.010 0.000 0.425 94 L C 1.623 178.497 176.870 0.006 0.000 1.115 94 L CA 0.518 55.358 54.840 0.000 0.000 0.996 94 L CB -1.889 40.166 42.059 -0.007 0.000 2.077 94 L HN 0.340 nan 8.230 nan 0.000 0.792 95 G N -0.552 108.254 108.800 0.010 0.000 2.650 95 G HA2 0.024 3.978 3.960 -0.010 0.000 0.214 95 G HA3 0.024 3.978 3.960 -0.010 0.000 0.214 95 G C 0.499 175.412 174.900 0.022 0.000 1.136 95 G CA 1.014 46.123 45.100 0.015 0.000 0.789 95 G HN 0.452 nan 8.290 nan 0.000 0.536 96 Q N -0.040 119.775 119.800 0.025 0.000 2.353 96 Q HA 0.435 4.769 4.340 -0.010 0.000 0.275 96 Q C -1.504 174.518 176.000 0.037 0.000 1.029 96 Q CA -0.658 55.166 55.803 0.035 0.000 0.848 96 Q CB 1.867 30.629 28.738 0.040 0.000 1.390 96 Q HN 0.129 nan 8.270 nan 0.000 0.401 97 T N -0.195 114.385 114.554 0.045 0.000 2.856 97 T HA 0.685 5.028 4.350 -0.010 0.000 0.283 97 T C -0.533 174.211 174.700 0.075 0.000 1.008 97 T CA -0.566 61.564 62.100 0.049 0.000 0.997 97 T CB 1.767 70.656 68.868 0.035 0.000 0.992 97 T HN 0.402 nan 8.240 nan 0.000 0.454 98 T N 3.466 118.067 114.554 0.078 0.000 2.815 98 T HA 0.523 4.866 4.350 -0.010 0.000 0.289 98 T C -1.040 173.722 174.700 0.103 0.000 1.000 98 T CA -0.596 61.564 62.100 0.101 0.000 0.958 98 T CB 0.964 69.885 68.868 0.087 0.000 0.944 98 T HN 0.626 nan 8.240 nan 0.000 0.442 99 L N 4.045 125.354 121.223 0.143 0.000 2.295 99 L HA 0.533 4.867 4.340 -0.010 0.000 0.281 99 L C -0.410 176.543 176.870 0.140 0.000 1.018 99 L CA -0.206 54.715 54.840 0.136 0.000 0.841 99 L CB 0.772 42.909 42.059 0.131 0.000 1.218 99 L HN 0.562 nan 8.230 nan 0.000 0.424 100 E N 3.552 123.772 120.200 0.033 0.000 2.179 100 E HA 0.580 4.924 4.350 -0.010 0.000 0.275 100 E C -1.255 175.237 176.600 -0.182 0.000 0.945 100 E CA -0.845 55.452 56.400 -0.171 0.000 0.792 100 E CB 2.528 31.997 29.700 -0.385 0.000 1.125 100 E HN 0.355 nan 8.360 nan 0.000 0.397 101 V N 4.164 123.932 119.914 -0.243 0.000 2.448 101 V HA 0.402 4.516 4.120 -0.010 0.000 0.295 101 V C -0.773 175.137 176.094 -0.307 0.000 1.025 101 V CA -0.624 61.598 62.300 -0.130 0.000 0.859 101 V CB 0.402 32.239 31.823 0.023 0.000 0.988 101 V HN 0.532 nan 8.190 nan 0.000 0.431 102 F N 2.823 122.771 119.950 -0.003 0.000 2.497 102 F HA 0.595 5.116 4.527 -0.010 0.000 0.331 102 F C 0.855 176.651 175.800 -0.006 0.000 1.060 102 F CA -1.029 56.954 58.000 -0.029 0.000 0.989 102 F CB 1.086 40.064 39.000 -0.036 0.000 1.245 102 F HN 0.260 nan 8.300 nan 0.000 0.486 103 K N 0.080 120.601 120.400 0.203 0.000 2.159 103 K HA 0.051 4.364 4.320 -0.010 0.000 0.242 103 K C 1.292 177.956 176.600 0.107 0.000 1.043 103 K CA 0.579 56.938 56.287 0.120 0.000 0.856 103 K CB 0.222 32.773 32.500 0.086 0.000 1.072 103 K HN 0.746 nan 8.250 nan 0.000 0.514 104 S N -0.009 115.729 115.700 0.063 0.000 2.469 104 S HA -0.153 4.311 4.470 -0.010 0.000 0.238 104 S C 1.091 175.698 174.600 0.011 0.000 0.998 104 S CA 1.411 59.634 58.200 0.038 0.000 0.957 104 S CB -0.373 62.843 63.200 0.028 0.000 0.764 104 S HN 0.611 nan 8.310 nan 0.000 0.514 105 D N 1.142 121.546 120.400 0.006 0.000 2.350 105 D HA 0.131 4.765 4.640 -0.010 0.000 0.216 105 D C 1.562 177.806 176.300 -0.093 0.000 0.968 105 D CA 0.790 54.773 54.000 -0.029 0.000 0.894 105 D CB -1.173 39.617 40.800 -0.017 0.000 0.909 105 D HN 0.620 nan 8.370 nan 0.000 0.520 106 G N -0.421 108.307 108.800 -0.119 0.000 2.162 106 G HA2 -0.336 3.618 3.960 -0.010 0.000 0.260 106 G HA3 -0.336 3.618 3.960 -0.010 0.000 0.260 106 G C 0.988 175.425 174.900 -0.770 0.000 0.976 106 G CA 1.143 46.017 45.100 -0.376 0.000 0.655 106 G HN 0.865 nan 8.290 nan 0.000 0.533 107 S N -2.524 112.973 115.700 -0.338 0.000 2.691 107 S HA 0.297 4.761 4.470 -0.010 0.000 0.258 107 S C 0.586 175.274 174.600 0.148 0.000 1.078 107 S CA 1.083 59.165 58.200 -0.197 0.000 1.000 107 S CB 0.573 63.699 63.200 -0.124 0.000 0.942 107 S HN 0.569 nan 8.310 nan 0.000 0.521 108 T N 4.015 118.672 114.554 0.172 0.000 2.723 108 T HA 0.480 4.824 4.350 -0.010 0.000 0.297 108 T C -0.120 174.666 174.700 0.144 0.000 0.925 108 T CA -0.289 61.889 62.100 0.131 0.000 1.030 108 T CB 0.399 69.311 68.868 0.074 0.000 0.905 108 T HN 0.285 nan 8.240 nan 0.000 0.502 109 L N 3.651 124.821 121.223 -0.087 0.000 2.456 109 L HA 0.113 4.447 4.340 -0.010 0.000 0.272 109 L C 1.323 178.021 176.870 -0.286 0.000 1.189 109 L CA -0.151 54.392 54.840 -0.495 0.000 0.846 109 L CB 0.649 41.961 42.059 -1.244 0.000 1.111 109 L HN 0.495 nan 8.230 nan 0.000 0.475 110 V N 0.484 120.276 119.914 -0.203 0.000 2.806 110 V HA 0.099 4.213 4.120 -0.010 0.000 0.239 110 V C 0.520 176.722 176.094 0.181 0.000 1.113 110 V CA 0.955 63.273 62.300 0.031 0.000 1.137 110 V CB 0.837 32.688 31.823 0.045 0.000 0.865 110 V HN 0.895 nan 8.190 nan 0.000 0.482 111 S N -0.371 115.379 115.700 0.083 0.000 2.570 111 S HA 0.674 5.138 4.470 -0.010 0.000 0.270 111 S C -1.131 173.548 174.600 0.131 0.000 1.149 111 S CA -0.760 57.585 58.200 0.241 0.000 0.837 111 S CB 2.890 66.271 63.200 0.302 0.000 1.124 111 S HN 0.237 nan 8.310 nan 0.000 0.465 112 K N 0.994 121.525 120.400 0.219 0.000 2.553 112 K HA 0.547 4.861 4.320 -0.010 0.000 0.250 112 K C -2.193 174.473 176.600 0.110 0.000 0.953 112 K CA -0.567 55.814 56.287 0.157 0.000 0.800 112 K CB 1.170 33.781 32.500 0.185 0.000 1.243 112 K HN 0.651 nan 8.250 nan 0.000 0.435 113 F N 3.276 123.355 119.950 0.216 0.000 2.426 113 F HA 0.371 4.893 4.527 -0.008 0.000 0.348 113 F C -0.248 175.621 175.800 0.116 0.000 1.124 113 F CA -0.809 57.303 58.000 0.186 0.000 1.008 113 F CB 1.947 40.994 39.000 0.079 0.000 1.139 113 F HN 0.026 nan 8.300 nan 0.000 0.452 114 V N 2.982 123.061 119.914 0.276 0.000 2.357 114 V HA 0.494 4.607 4.120 -0.010 0.000 0.284 114 V C -0.311 175.881 176.094 0.164 0.000 1.018 114 V CA -0.525 61.883 62.300 0.181 0.000 0.841 114 V CB 1.636 33.538 31.823 0.131 0.000 0.991 114 V HN 0.773 nan 8.190 nan 0.000 0.437 115 T N 3.281 117.910 114.554 0.125 0.000 2.824 115 T HA 0.467 4.811 4.350 -0.010 0.000 0.282 115 T C -0.145 174.594 174.700 0.064 0.000 0.993 115 T CA -0.377 61.779 62.100 0.093 0.000 0.967 115 T CB 1.731 70.639 68.868 0.068 0.000 0.960 115 T HN 0.648 nan 8.240 nan 0.000 0.441 116 S N 1.265 116.998 115.700 0.056 0.000 2.651 116 S HA 0.359 4.822 4.470 -0.010 0.000 0.291 116 S C 1.457 176.075 174.600 0.031 0.000 1.141 116 S CA -0.798 57.427 58.200 0.042 0.000 1.027 116 S CB 1.241 64.467 63.200 0.043 0.000 1.043 116 S HN 0.796 nan 8.310 nan 0.000 0.530 117 K N 1.144 121.558 120.400 0.024 0.000 2.113 117 K HA -0.184 4.129 4.320 -0.010 0.000 0.208 117 K C 0.999 177.609 176.600 0.016 0.000 1.047 117 K CA 2.260 58.557 56.287 0.016 0.000 0.928 117 K CB -0.397 32.111 32.500 0.014 0.000 0.716 117 K HN 0.814 nan 8.250 nan 0.000 0.446 118 D N -0.132 120.281 120.400 0.021 0.000 2.378 118 D HA -0.125 4.509 4.640 -0.010 0.000 0.227 118 D C 0.040 176.353 176.300 0.021 0.000 1.012 118 D CA 0.665 54.677 54.000 0.020 0.000 0.905 118 D CB 0.070 40.884 40.800 0.022 0.000 0.895 118 D HN 0.342 nan 8.370 nan 0.000 0.532 119 K N -1.468 118.946 120.400 0.023 0.000 3.573 119 K HA -0.153 4.161 4.320 -0.010 0.000 0.280 119 K C 0.178 176.800 176.600 0.036 0.000 1.257 119 K CA 0.912 57.214 56.287 0.024 0.000 0.990 119 K CB -2.146 30.364 32.500 0.016 0.000 1.297 119 K HN 0.412 nan 8.250 nan 0.000 0.488 120 S N 1.363 117.088 115.700 0.042 0.000 2.585 120 S HA 0.515 4.979 4.470 -0.010 0.000 0.273 120 S C 0.136 174.780 174.600 0.074 0.000 1.339 120 S CA 0.236 58.469 58.200 0.056 0.000 1.028 120 S CB 1.719 64.951 63.200 0.053 0.000 0.906 120 S HN 0.450 nan 8.310 nan 0.000 0.528 121 S N 0.526 116.284 115.700 0.097 0.000 2.588 121 S HA 0.732 5.196 4.470 -0.010 0.000 0.269 121 S C -1.071 173.625 174.600 0.159 0.000 1.157 121 S CA -0.915 57.366 58.200 0.134 0.000 0.824 121 S CB 1.391 64.686 63.200 0.159 0.000 1.126 121 S HN 0.806 nan 8.310 nan 0.000 0.464 122 T N 2.091 116.758 114.554 0.187 0.000 2.893 122 T HA 0.661 5.005 4.350 -0.010 0.000 0.293 122 T C -1.895 172.949 174.700 0.241 0.000 1.027 122 T CA -0.362 61.851 62.100 0.188 0.000 0.988 122 T CB 1.151 70.090 68.868 0.118 0.000 1.043 122 T HN 0.636 nan 8.240 nan 0.000 0.461 123 F N 2.662 122.624 119.950 0.020 0.000 2.477 123 F HA 0.601 5.124 4.527 -0.008 0.000 0.335 123 F C -0.486 175.247 175.800 -0.113 0.000 1.130 123 F CA -1.323 56.536 58.000 -0.234 0.000 0.948 123 F CB 1.134 39.962 39.000 -0.286 0.000 1.154 123 F HN 0.518 nan 8.300 nan 0.000 0.439 124 E N 5.324 125.251 120.200 -0.455 0.000 2.199 124 E HA 0.388 4.732 4.350 -0.010 0.000 0.269 124 E C -1.049 175.115 176.600 -0.726 0.000 0.899 124 E CA -1.019 55.012 56.400 -0.615 0.000 0.772 124 E CB 2.205 31.622 29.700 -0.471 0.000 1.155 124 E HN 0.513 nan 8.360 nan 0.000 0.408 125 K N 2.078 122.018 120.400 -0.766 0.000 2.156 125 K HA 0.517 4.830 4.320 -0.010 0.000 0.254 125 K C -0.988 175.274 176.600 -0.564 0.000 0.950 125 K CA -0.608 55.420 56.287 -0.432 0.000 0.849 125 K CB 1.101 33.421 32.500 -0.299 0.000 1.100 125 K HN 0.267 nan 8.250 nan 0.000 0.434 126 F N 1.045 120.923 119.950 -0.121 0.000 2.561 126 F HA 0.257 4.781 4.527 -0.005 0.000 0.321 126 F C 0.704 176.473 175.800 -0.051 0.000 1.065 126 F CA -1.041 56.908 58.000 -0.084 0.000 0.934 126 F CB 1.154 40.111 39.000 -0.072 0.000 1.215 126 F HN 0.587 nan 8.300 nan 0.000 0.471 127 N N 0.124 118.895 118.700 0.118 0.000 2.443 127 N HA 0.170 4.904 4.740 -0.010 0.000 0.294 127 N C 0.403 175.966 175.510 0.088 0.000 1.289 127 N CA -0.390 52.702 53.050 0.070 0.000 0.966 127 N CB 0.195 38.698 38.487 0.027 0.000 1.122 127 N HN 0.488 nan 8.380 nan 0.000 0.569 128 E N -0.814 119.421 120.200 0.057 0.000 2.268 128 E HA -0.015 4.328 4.350 -0.010 0.000 0.195 128 E C 0.857 177.488 176.600 0.052 0.000 0.995 128 E CA 1.078 57.509 56.400 0.052 0.000 0.836 128 E CB -0.132 29.590 29.700 0.037 0.000 0.763 128 E HN 0.543 nan 8.360 nan 0.000 0.491 129 K N -0.616 119.816 120.400 0.053 0.000 2.487 129 K HA 0.104 4.418 4.320 -0.010 0.000 0.192 129 K C 0.676 177.316 176.600 0.067 0.000 1.027 129 K CA 0.492 56.809 56.287 0.050 0.000 1.054 129 K CB 0.316 32.841 32.500 0.041 0.000 0.824 129 K HN 0.221 nan 8.250 nan 0.000 0.510 130 G N 2.180 111.038 108.800 0.096 0.000 2.198 130 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.257 130 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.257 130 G C -0.606 174.439 174.900 0.241 0.000 1.042 130 G CA 0.038 45.199 45.100 0.101 0.000 0.791 130 G HN 0.386 nan 8.290 nan 0.000 0.502 131 E N -0.831 119.531 120.200 0.270 0.000 2.207 131 E HA 0.536 4.880 4.350 -0.010 0.000 0.270 131 E C 0.374 177.037 176.600 0.106 0.000 0.927 131 E CA -1.134 55.406 56.400 0.234 0.000 0.799 131 E CB 2.339 32.088 29.700 0.082 0.000 1.172 131 E HN 0.095 nan 8.360 nan 0.000 0.404 132 V N 2.519 122.358 119.914 -0.124 0.000 2.529 132 V HA -0.067 4.046 4.120 -0.010 0.000 0.292 132 V C 1.076 176.965 176.094 -0.342 0.000 1.028 132 V CA 0.815 62.785 62.300 -0.549 0.000 1.074 132 V CB 0.845 32.341 31.823 -0.545 0.000 0.958 132 V HN 0.895 nan 8.190 nan 0.000 0.481 133 S N 2.439 117.916 115.700 -0.372 0.000 2.539 133 S HA 0.310 4.773 4.470 -0.010 0.000 0.226 133 S C 0.302 174.743 174.600 -0.266 0.000 1.054 133 S CA -0.403 57.654 58.200 -0.239 0.000 0.910 133 S CB 0.413 63.522 63.200 -0.153 0.000 0.818 133 S HN 0.761 nan 8.310 nan 0.000 0.490 134 E N 0.454 120.429 120.200 -0.375 0.000 2.331 134 E HA 0.537 4.881 4.350 -0.010 0.000 0.275 134 E C -1.622 174.625 176.600 -0.589 0.000 0.895 134 E CA -0.611 55.515 56.400 -0.455 0.000 0.753 134 E CB 2.399 31.889 29.700 -0.349 0.000 1.216 134 E HN 0.170 nan 8.360 nan 0.000 0.434 135 K N 2.921 122.925 120.400 -0.661 0.000 2.565 135 K HA 0.420 4.733 4.320 -0.010 0.000 0.249 135 K C -1.845 174.435 176.600 -0.533 0.000 0.958 135 K CA -0.503 55.501 56.287 -0.471 0.000 0.806 135 K CB 0.852 33.202 32.500 -0.250 0.000 1.194 135 K HN 0.337 nan 8.250 nan 0.000 0.434 136 F N 5.423 125.339 119.950 -0.057 0.000 2.403 136 F HA 0.460 4.984 4.527 -0.005 0.000 0.355 136 F C -0.028 175.810 175.800 0.062 0.000 1.119 136 F CA -0.737 57.273 58.000 0.017 0.000 1.007 136 F CB 1.177 40.220 39.000 0.072 0.000 1.194 136 F HN 0.231 nan 8.300 nan 0.000 0.443 137 I N 3.166 123.843 120.570 0.178 0.000 2.315 137 I HA 0.313 4.476 4.170 -0.010 0.000 0.291 137 I C -0.235 175.958 176.117 0.127 0.000 1.006 137 I CA -0.247 61.138 61.300 0.142 0.000 1.265 137 I CB 1.445 39.512 38.000 0.111 0.000 1.387 137 I HN 0.508 nan 8.210 nan 0.000 0.475 138 T N 6.440 121.070 114.554 0.127 0.000 2.756 138 T HA 0.410 4.753 4.350 -0.010 0.000 0.290 138 T C 0.210 174.952 174.700 0.071 0.000 0.985 138 T CA -0.718 61.437 62.100 0.092 0.000 0.955 138 T CB 0.701 69.626 68.868 0.095 0.000 0.930 138 T HN 0.451 nan 8.240 nan 0.000 0.451 139 R N 1.478 122.008 120.500 0.050 0.000 2.637 139 R HA 0.468 4.801 4.340 -0.010 0.000 0.269 139 R C 1.631 177.952 176.300 0.035 0.000 1.089 139 R CA -0.489 55.637 56.100 0.042 0.000 1.177 139 R CB 0.296 30.616 30.300 0.033 0.000 1.091 139 R HN 0.698 nan 8.270 nan 0.000 0.540 140 A N 1.383 124.223 122.820 0.033 0.000 2.024 140 A HA -0.197 4.116 4.320 -0.010 0.000 0.220 140 A C 1.344 178.939 177.584 0.019 0.000 1.164 140 A CA 1.987 54.040 52.037 0.026 0.000 0.643 140 A CB -0.483 18.533 19.000 0.025 0.000 0.806 140 A HN 0.850 nan 8.150 nan 0.000 0.451 141 D N -2.474 117.936 120.400 0.017 0.000 2.340 141 D HA 0.277 4.911 4.640 -0.010 0.000 0.220 141 D C 1.172 177.474 176.300 0.003 0.000 1.039 141 D CA 0.992 54.998 54.000 0.009 0.000 0.866 141 D CB -0.443 40.362 40.800 0.008 0.000 0.913 141 D HN 0.749 nan 8.370 nan 0.000 0.523 142 G N 0.147 108.951 108.800 0.008 0.000 2.217 142 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.246 142 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.246 142 G C 0.597 175.496 174.900 -0.002 0.000 0.990 142 G CA 0.507 45.609 45.100 0.004 0.000 0.627 142 G HN 0.796 nan 8.290 nan 0.000 0.522 143 T N -1.044 113.505 114.554 -0.009 0.000 2.802 143 T HA 0.641 4.985 4.350 -0.010 0.000 0.305 143 T C 0.295 174.994 174.700 -0.001 0.000 1.053 143 T CA 0.206 62.293 62.100 -0.022 0.000 1.058 143 T CB 1.516 70.364 68.868 -0.035 0.000 0.988 143 T HN 0.626 nan 8.240 nan 0.000 0.539 144 R N 0.139 120.633 120.500 -0.009 0.000 2.725 144 R HA 0.674 5.008 4.340 -0.010 0.000 0.277 144 R C -1.596 174.688 176.300 -0.026 0.000 0.987 144 R CA -1.043 55.064 56.100 0.013 0.000 0.901 144 R CB 1.719 32.044 30.300 0.042 0.000 1.207 144 R HN 0.480 nan 8.270 nan 0.000 0.463 145 L N 1.756 122.955 121.223 -0.040 0.000 2.343 145 L HA 0.386 4.719 4.340 -0.010 0.000 0.278 145 L C -1.039 175.667 176.870 -0.273 0.000 0.996 145 L CA -0.098 54.633 54.840 -0.181 0.000 0.831 145 L CB 1.667 43.628 42.059 -0.164 0.000 1.232 145 L HN 0.592 nan 8.230 nan 0.000 0.413 146 E N 4.999 124.972 120.200 -0.379 0.000 2.155 146 E HA 0.328 4.672 4.350 -0.010 0.000 0.264 146 E C -1.655 174.598 176.600 -0.577 0.000 0.886 146 E CA -0.522 55.678 56.400 -0.334 0.000 0.752 146 E CB 1.436 31.136 29.700 -0.000 0.000 1.133 146 E HN 0.388 nan 8.360 nan 0.000 0.414 147 Y N 1.457 121.507 120.300 -0.417 0.000 2.331 147 Y HA 0.308 4.843 4.550 -0.027 0.000 0.338 147 Y C 0.648 176.282 175.900 -0.443 0.000 0.976 147 Y CA -0.582 57.311 58.100 -0.345 0.000 1.137 147 Y CB 1.762 40.042 38.460 -0.300 0.000 1.172 147 Y HN 0.395 nan 8.280 nan 0.000 0.478 148 T N -1.784 112.685 114.554 -0.141 0.000 2.887 148 T HA 0.603 4.947 4.350 -0.010 0.000 0.292 148 T C 0.656 175.307 174.700 -0.081 0.000 1.087 148 T CA -0.656 61.357 62.100 -0.146 0.000 1.009 148 T CB 1.603 70.420 68.868 -0.086 0.000 1.203 148 T HN 1.127 nan 8.240 nan 0.000 0.518 149 G N 0.914 109.670 108.800 -0.075 0.000 2.283 149 G HA2 -0.210 3.744 3.960 -0.010 0.000 0.280 149 G HA3 -0.210 3.744 3.960 -0.010 0.000 0.280 149 G C 0.070 174.930 174.900 -0.066 0.000 1.029 149 G CA 0.179 45.246 45.100 -0.056 0.000 0.840 149 G HN 0.992 nan 8.290 nan 0.000 0.505 150 I N 0.391 120.902 120.570 -0.098 0.000 2.533 150 I HA 0.182 4.346 4.170 -0.010 0.000 0.284 150 I C 0.725 176.788 176.117 -0.090 0.000 1.109 150 I CA 0.052 61.286 61.300 -0.110 0.000 1.412 150 I CB 0.557 38.458 38.000 -0.165 0.000 1.396 150 I HN -0.045 nan 8.210 nan 0.000 0.543 151 K N 3.852 124.207 120.400 -0.075 0.000 2.211 151 K HA 0.299 4.612 4.320 -0.010 0.000 0.237 151 K C 1.030 177.595 176.600 -0.058 0.000 1.002 151 K CA -0.500 55.753 56.287 -0.057 0.000 0.885 151 K CB 1.371 33.845 32.500 -0.044 0.000 1.136 151 K HN 0.630 nan 8.250 nan 0.000 0.448 152 S N -0.312 115.362 115.700 -0.043 0.000 2.442 152 S HA -0.163 4.300 4.470 -0.010 0.000 0.236 152 S C 0.970 175.546 174.600 -0.040 0.000 1.007 152 S CA 1.481 59.659 58.200 -0.038 0.000 0.965 152 S CB -0.376 62.809 63.200 -0.025 0.000 0.773 152 S HN 0.657 nan 8.310 nan 0.000 0.504 153 D N 0.637 121.013 120.400 -0.040 0.000 2.363 153 D HA 0.227 4.860 4.640 -0.010 0.000 0.226 153 D C 1.420 177.690 176.300 -0.051 0.000 1.020 153 D CA 0.626 54.602 54.000 -0.039 0.000 0.892 153 D CB -0.837 39.944 40.800 -0.033 0.000 0.900 153 D HN 0.597 nan 8.370 nan 0.000 0.531 154 G N -0.157 108.604 108.800 -0.066 0.000 2.176 154 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.253 154 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.253 154 G C 0.379 175.223 174.900 -0.093 0.000 0.979 154 G CA 0.433 45.480 45.100 -0.088 0.000 0.641 154 G HN 0.852 nan 8.290 nan 0.000 0.530 155 S N -0.484 115.173 115.700 -0.071 0.000 2.652 155 S HA 0.917 5.381 4.470 -0.010 0.000 0.270 155 S C 0.445 175.011 174.600 -0.058 0.000 1.243 155 S CA 0.574 58.739 58.200 -0.058 0.000 0.999 155 S CB 2.554 65.729 63.200 -0.040 0.000 0.973 155 S HN 2.052 nan 8.310 nan 0.000 0.544 156 G N 0.205 108.985 108.800 -0.034 0.000 2.430 156 G HA2 0.408 4.361 3.960 -0.010 0.000 0.300 156 G HA3 0.408 4.361 3.960 -0.010 0.000 0.300 156 G C -1.905 173.004 174.900 0.015 0.000 1.330 156 G CA -0.978 44.112 45.100 -0.018 0.000 0.813 156 G HN 0.810 nan 8.290 nan 0.000 0.487 157 K N -0.188 120.219 120.400 0.012 0.000 2.130 157 K HA 0.730 5.044 4.320 -0.010 0.000 0.268 157 K C -0.362 176.242 176.600 0.006 0.000 0.983 157 K CA -0.336 55.954 56.287 0.005 0.000 0.893 157 K CB 1.483 33.974 32.500 -0.015 0.000 1.066 157 K HN 0.864 nan 8.250 nan 0.000 0.450 158 A N 3.701 126.502 122.820 -0.030 0.000 2.386 158 A HA 0.522 4.836 4.320 -0.010 0.000 0.311 158 A C -1.411 176.084 177.584 -0.148 0.000 1.068 158 A CA -0.757 51.187 52.037 -0.155 0.000 0.743 158 A CB 1.363 20.300 19.000 -0.106 0.000 1.258 158 A HN 0.720 nan 8.150 nan 0.000 0.429 159 K N 1.584 121.856 120.400 -0.214 0.000 2.513 159 K HA 0.411 4.725 4.320 -0.010 0.000 0.251 159 K C -1.396 175.116 176.600 -0.147 0.000 0.939 159 K CA -0.232 55.982 56.287 -0.122 0.000 0.793 159 K CB 1.865 34.326 32.500 -0.065 0.000 1.241 159 K HN 0.811 nan 8.250 nan 0.000 0.431 160 E N 3.535 123.680 120.200 -0.090 0.000 2.133 160 E HA 0.274 4.618 4.350 -0.010 0.000 0.274 160 E C -1.318 175.244 176.600 -0.063 0.000 0.930 160 E CA -0.839 55.513 56.400 -0.080 0.000 0.770 160 E CB 1.634 31.304 29.700 -0.050 0.000 1.104 160 E HN 0.282 nan 8.360 nan 0.000 0.403 161 V N 6.712 126.585 119.914 -0.069 0.000 2.333 161 V HA 0.332 4.445 4.120 -0.010 0.000 0.274 161 V C 0.112 176.127 176.094 -0.132 0.000 1.028 161 V CA -0.394 61.858 62.300 -0.081 0.000 0.851 161 V CB 0.593 32.392 31.823 -0.041 0.000 1.000 161 V HN 0.649 nan 8.190 nan 0.000 0.456 162 L N 3.153 124.226 121.223 -0.252 0.000 2.260 162 L HA 0.599 4.933 4.340 -0.010 0.000 0.265 162 L C 0.381 177.046 176.870 -0.340 0.000 1.015 162 L CA -1.084 53.544 54.840 -0.354 0.000 0.826 162 L CB 1.421 43.099 42.059 -0.635 0.000 1.373 162 L HN 0.438 nan 8.230 nan 0.000 0.450 163 K N 0.413 120.641 120.400 -0.288 0.000 2.294 163 K HA 0.291 4.605 4.320 -0.010 0.000 0.288 163 K C 0.572 177.079 176.600 -0.155 0.000 1.072 163 K CA 0.938 57.128 56.287 -0.163 0.000 0.960 163 K CB -0.219 32.232 32.500 -0.082 0.000 1.043 163 K HN 0.789 nan 8.250 nan 0.000 0.455 164 G N 3.286 112.040 108.800 -0.077 0.000 2.259 164 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.217 164 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.217 164 G C -0.731 174.284 174.900 0.193 0.000 1.001 164 G CA 0.269 45.423 45.100 0.090 0.000 0.627 164 G HN 0.766 nan 8.290 nan 0.000 0.501 165 Y N -1.902 118.399 120.300 0.000 0.000 2.779 165 Y HA 0.684 5.225 4.550 -0.015 0.000 0.340 165 Y C -0.583 175.319 175.900 0.003 0.000 1.252 165 Y CA -1.175 56.926 58.100 0.001 0.000 1.072 165 Y CB 0.819 39.279 38.460 0.000 0.000 1.343 165 Y HN 1.176 nan 8.280 nan 0.000 0.450 166 V N 0.159 120.176 119.914 0.170 0.000 2.823 166 V HA 0.820 4.933 4.120 -0.010 0.000 0.312 166 V C -1.277 174.914 176.094 0.162 0.000 1.072 166 V CA -1.176 61.171 62.300 0.079 0.000 0.937 166 V CB 1.716 33.561 31.823 0.036 0.000 1.013 166 V HN 0.893 nan 8.190 nan 0.000 0.430 167 L N 2.846 124.134 121.223 0.108 0.000 2.325 167 L HA 0.722 5.055 4.340 -0.010 0.000 0.278 167 L C -0.110 176.781 176.870 0.034 0.000 1.023 167 L CA -0.551 54.348 54.840 0.098 0.000 0.811 167 L CB 1.876 44.004 42.059 0.114 0.000 1.249 167 L HN 0.679 nan 8.230 nan 0.000 0.431 168 E N 1.332 121.548 120.200 0.026 0.000 2.227 168 E HA 0.769 5.113 4.350 -0.010 0.000 0.268 168 E C -0.196 176.402 176.600 -0.003 0.000 0.907 168 E CA -0.399 56.002 56.400 0.002 0.000 0.786 168 E CB 2.750 32.455 29.700 0.008 0.000 1.191 168 E HN 0.802 nan 8.360 nan 0.000 0.411 169 G N 0.513 109.304 108.800 -0.015 0.000 2.529 169 G HA2 0.460 4.414 3.960 -0.010 0.000 0.238 169 G HA3 0.460 4.414 3.960 -0.010 0.000 0.238 169 G C -1.003 173.894 174.900 -0.006 0.000 1.207 169 G CA -0.009 45.085 45.100 -0.010 0.000 0.928 169 G HN 0.561 nan 8.290 nan 0.000 0.495 170 T N -2.255 112.303 114.554 0.006 0.000 2.864 170 T HA 0.693 5.036 4.350 -0.010 0.000 0.299 170 T C -1.486 173.244 174.700 0.050 0.000 1.166 170 T CA -0.608 61.504 62.100 0.020 0.000 1.007 170 T CB 2.016 70.886 68.868 0.003 0.000 1.219 170 T HN 1.315 nan 8.240 nan 0.000 0.506 171 L N 2.056 123.315 121.223 0.059 0.000 2.322 171 L HA 0.818 5.151 4.340 -0.010 0.000 0.281 171 L C 0.128 176.986 176.870 -0.020 0.000 1.014 171 L CA 0.120 54.985 54.840 0.042 0.000 0.815 171 L CB 1.820 43.903 42.059 0.040 0.000 1.247 171 L HN 1.215 nan 8.230 nan 0.000 0.421 172 T N 1.162 115.694 114.554 -0.038 0.000 2.883 172 T HA 0.698 5.042 4.350 -0.010 0.000 0.284 172 T C 0.963 175.621 174.700 -0.070 0.000 1.041 172 T CA -0.216 61.854 62.100 -0.050 0.000 1.007 172 T CB 1.217 70.062 68.868 -0.038 0.000 1.220 172 T HN 0.692 nan 8.240 nan 0.000 0.552 173 A N -0.291 122.490 122.820 -0.065 0.000 1.972 173 A HA -0.041 4.272 4.320 -0.010 0.000 0.219 173 A C 2.187 179.734 177.584 -0.061 0.000 1.169 173 A CA 1.863 53.859 52.037 -0.069 0.000 0.635 173 A CB -1.081 17.886 19.000 -0.055 0.000 0.810 173 A HN 0.972 nan 8.150 nan 0.000 0.446 174 E N -0.145 120.025 120.200 -0.050 0.000 2.046 174 E HA -0.101 4.243 4.350 -0.010 0.000 0.190 174 E C 0.374 176.947 176.600 -0.045 0.000 0.982 174 E CA 1.342 57.717 56.400 -0.043 0.000 0.800 174 E CB 0.003 29.681 29.700 -0.037 0.000 0.756 174 E HN 0.763 nan 8.360 nan 0.000 0.449 175 K N -1.772 118.601 120.400 -0.046 0.000 2.735 175 K HA 0.255 4.569 4.320 -0.010 0.000 0.295 175 K C -1.412 175.177 176.600 -0.017 0.000 1.052 175 K CA -0.785 55.480 56.287 -0.037 0.000 0.853 175 K CB 1.230 33.706 32.500 -0.040 0.000 1.535 175 K HN -0.248 nan 8.250 nan 0.000 0.383 176 T N 1.455 116.017 114.554 0.013 0.000 2.795 176 T HA 0.451 4.795 4.350 -0.010 0.000 0.282 176 T C -0.950 173.754 174.700 0.007 0.000 0.980 176 T CA -0.285 61.852 62.100 0.061 0.000 1.012 176 T CB 1.257 70.219 68.868 0.158 0.000 0.936 176 T HN 0.481 nan 8.240 nan 0.000 0.457 177 T N 4.162 118.716 114.554 -0.000 0.000 2.890 177 T HA 0.482 4.826 4.350 -0.010 0.000 0.295 177 T C -0.409 174.278 174.700 -0.022 0.000 0.993 177 T CA -0.588 61.493 62.100 -0.031 0.000 0.979 177 T CB 0.490 69.334 68.868 -0.040 0.000 0.967 177 T HN 0.330 nan 8.240 nan 0.000 0.441 178 L N 3.086 124.292 121.223 -0.027 0.000 2.309 178 L HA 0.812 5.146 4.340 -0.010 0.000 0.282 178 L C -0.440 176.425 176.870 -0.008 0.000 1.036 178 L CA -1.055 53.779 54.840 -0.010 0.000 0.806 178 L CB 1.518 43.581 42.059 0.006 0.000 1.220 178 L HN 0.303 nan 8.230 nan 0.000 0.429 179 V N 3.372 123.287 119.914 0.002 0.000 2.656 179 V HA 0.537 4.650 4.120 -0.010 0.000 0.307 179 V C -0.412 175.690 176.094 0.015 0.000 1.051 179 V CA -0.644 61.657 62.300 0.001 0.000 0.893 179 V CB 2.486 34.305 31.823 -0.006 0.000 0.999 179 V HN 0.430 nan 8.190 nan 0.000 0.426 180 V N 4.510 124.434 119.914 0.017 0.000 2.531 180 V HA 0.532 4.646 4.120 -0.010 0.000 0.301 180 V C -0.340 175.760 176.094 0.010 0.000 1.034 180 V CA -0.918 61.392 62.300 0.017 0.000 0.865 180 V CB 1.925 33.763 31.823 0.025 0.000 0.995 180 V HN 0.841 nan 8.190 nan 0.000 0.424 181 K N 2.998 123.402 120.400 0.005 0.000 2.259 181 K HA 0.772 5.086 4.320 -0.010 0.000 0.252 181 K C -0.977 175.624 176.600 0.001 0.000 0.936 181 K CA -0.780 55.509 56.287 0.003 0.000 0.810 181 K CB 2.456 34.956 32.500 0.001 0.000 1.143 181 K HN 0.674 nan 8.250 nan 0.000 0.427 182 E N 1.430 121.631 120.200 0.002 0.000 2.317 182 E HA 0.356 4.700 4.350 -0.010 0.000 0.270 182 E C 0.096 176.698 176.600 0.002 0.000 0.899 182 E CA 0.247 56.647 56.400 0.001 0.000 0.814 182 E CB 1.045 30.746 29.700 0.001 0.000 1.296 182 E HN 0.691 nan 8.360 nan 0.000 0.404 183 G N 3.368 112.168 108.800 0.001 0.000 2.622 183 G HA2 -0.397 3.557 3.960 -0.010 0.000 0.307 183 G HA3 -0.397 3.557 3.960 -0.010 0.000 0.307 183 G C 0.904 175.805 174.900 0.002 0.000 1.226 183 G CA 0.902 46.003 45.100 0.001 0.000 0.997 183 G HN 1.122 nan 8.290 nan 0.000 0.551 184 T N -1.270 113.286 114.554 0.002 0.000 3.144 184 T HA 0.514 4.858 4.350 -0.010 0.000 0.249 184 T C 0.707 175.409 174.700 0.003 0.000 1.089 184 T CA 0.747 62.848 62.100 0.002 0.000 0.989 184 T CB 0.277 69.146 68.868 0.002 0.000 0.992 184 T HN 0.874 nan 8.240 nan 0.000 0.540 185 V N 2.123 122.040 119.914 0.005 0.000 2.509 185 V HA 0.470 4.583 4.120 -0.010 0.000 0.284 185 V C 0.111 176.208 176.094 0.006 0.000 1.047 185 V CA -0.494 61.811 62.300 0.007 0.000 0.952 185 V CB 1.425 33.255 31.823 0.013 0.000 0.988 185 V HN 0.373 nan 8.190 nan 0.000 0.469 186 T N 5.889 120.445 114.554 0.003 0.000 2.809 186 T HA 0.487 4.831 4.350 -0.010 0.000 0.284 186 T C -0.725 173.975 174.700 -0.001 0.000 0.992 186 T CA -0.296 61.804 62.100 -0.000 0.000 0.957 186 T CB 1.255 70.119 68.868 -0.007 0.000 0.942 186 T HN 0.408 nan 8.240 nan 0.000 0.439 187 L N 3.598 124.825 121.223 0.005 0.000 2.264 187 L HA 0.636 4.969 4.340 -0.010 0.000 0.289 187 L C -0.366 176.491 176.870 -0.020 0.000 1.044 187 L CA 0.164 55.007 54.840 0.005 0.000 0.807 187 L CB 1.071 43.158 42.059 0.046 0.000 1.192 187 L HN 0.532 nan 8.230 nan 0.000 0.425 188 S N 5.109 120.769 115.700 -0.067 0.000 2.530 188 S HA 0.406 4.869 4.470 -0.010 0.000 0.322 188 S C -0.571 173.923 174.600 -0.178 0.000 1.085 188 S CA -0.675 57.467 58.200 -0.096 0.000 1.096 188 S CB 0.896 64.039 63.200 -0.096 0.000 0.988 188 S HN 0.535 nan 8.310 nan 0.000 0.466 189 K N 3.785 124.093 120.400 -0.153 0.000 2.264 189 K HA 0.245 4.559 4.320 -0.010 0.000 0.277 189 K C -0.863 175.626 176.600 -0.184 0.000 1.067 189 K CA -0.504 55.643 56.287 -0.233 0.000 0.900 189 K CB 0.253 32.682 32.500 -0.118 0.000 1.124 189 K HN 0.483 nan 8.250 nan 0.000 0.469 190 N N 4.963 123.513 118.700 -0.250 0.000 2.456 190 N HA 0.352 5.086 4.740 -0.010 0.000 0.288 190 N C -0.592 174.835 175.510 -0.138 0.000 1.059 190 N CA -0.274 52.674 53.050 -0.171 0.000 0.946 190 N CB 1.387 39.761 38.487 -0.189 0.000 1.150 190 N HN 0.498 nan 8.380 nan 0.000 0.479 191 I N 0.928 121.458 120.570 -0.065 0.000 2.418 191 I HA 0.160 4.323 4.170 -0.010 0.000 0.287 191 I C 0.801 176.912 176.117 -0.010 0.000 1.008 191 I CA -0.722 60.563 61.300 -0.025 0.000 1.104 191 I CB 1.701 39.711 38.000 0.016 0.000 1.264 191 I HN 0.445 nan 8.210 nan 0.000 0.438 192 S N 5.636 121.329 115.700 -0.012 0.000 2.634 192 S HA 0.277 4.740 4.470 -0.010 0.000 0.261 192 S C 1.101 175.700 174.600 -0.003 0.000 1.271 192 S CA -0.550 57.644 58.200 -0.012 0.000 0.985 192 S CB 1.103 64.298 63.200 -0.008 0.000 0.968 192 S HN 0.523 nan 8.310 nan 0.000 0.568 193 K N 0.916 121.304 120.400 -0.019 0.000 2.152 193 K HA -0.074 4.240 4.320 -0.010 0.000 0.206 193 K C 2.115 178.711 176.600 -0.007 0.000 1.048 193 K CA 1.632 57.901 56.287 -0.028 0.000 0.933 193 K CB -0.865 31.610 32.500 -0.042 0.000 0.721 193 K HN 0.837 nan 8.250 nan 0.000 0.447 194 S N -1.265 114.438 115.700 0.004 0.000 2.605 194 S HA 0.221 4.685 4.470 -0.010 0.000 0.217 194 S C 1.226 175.842 174.600 0.027 0.000 0.958 194 S CA 0.418 58.627 58.200 0.015 0.000 0.919 194 S CB 0.437 63.646 63.200 0.015 0.000 0.780 194 S HN 0.378 nan 8.310 nan 0.000 0.507 195 G N 0.972 109.791 108.800 0.031 0.000 2.175 195 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.244 195 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.244 195 G C -0.213 174.712 174.900 0.042 0.000 0.982 195 G CA 0.057 45.183 45.100 0.042 0.000 0.641 195 G HN 0.669 nan 8.290 nan 0.000 0.527 196 E N 0.630 120.851 120.200 0.035 0.000 2.324 196 E HA 0.434 4.778 4.350 -0.010 0.000 0.271 196 E C 0.255 176.870 176.600 0.024 0.000 1.028 196 E CA -0.414 56.013 56.400 0.045 0.000 0.890 196 E CB 0.768 30.495 29.700 0.045 0.000 1.004 196 E HN 0.129 nan 8.360 nan 0.000 0.431 197 V N 4.407 124.350 119.914 0.047 0.000 2.439 197 V HA 0.305 4.419 4.120 -0.010 0.000 0.282 197 V C -0.025 176.010 176.094 -0.098 0.000 1.039 197 V CA -0.288 61.996 62.300 -0.028 0.000 0.913 197 V CB 1.232 33.076 31.823 0.035 0.000 0.983 197 V HN 0.771 nan 8.190 nan 0.000 0.460 198 S N 3.867 119.317 115.700 -0.417 0.000 2.569 198 S HA 0.890 5.354 4.470 -0.010 0.000 0.280 198 S C -1.170 172.678 174.600 -1.253 0.000 1.111 198 S CA -0.743 56.864 58.200 -0.987 0.000 0.887 198 S CB 2.096 64.950 63.200 -0.577 0.000 1.095 198 S HN 0.408 nan 8.310 nan 0.000 0.476 199 V N 1.951 120.702 119.914 -1.937 0.000 2.789 199 V HA 0.750 4.864 4.120 -0.010 0.000 0.311 199 V C -0.590 175.112 176.094 -0.653 0.000 1.073 199 V CA -0.699 60.916 62.300 -1.140 0.000 0.921 199 V CB 1.665 32.730 31.823 -1.264 0.000 1.009 199 V HN 1.125 nan 8.190 nan 0.000 0.426 200 E N 3.870 123.865 120.200 -0.342 0.000 2.416 200 E HA 0.837 5.181 4.350 -0.010 0.000 0.273 200 E C -1.672 174.881 176.600 -0.079 0.000 0.935 200 E CA -0.987 55.319 56.400 -0.156 0.000 0.784 200 E CB 3.274 32.892 29.700 -0.137 0.000 1.301 200 E HN 0.529 nan 8.360 nan 0.000 0.454 201 L N 1.540 122.749 121.223 -0.023 0.000 2.431 201 L HA 0.616 4.950 4.340 -0.010 0.000 0.266 201 L C -1.943 174.927 176.870 0.001 0.000 0.978 201 L CA -0.594 54.247 54.840 0.000 0.000 0.822 201 L CB 2.234 44.313 42.059 0.033 0.000 1.310 201 L HN 0.743 nan 8.230 nan 0.000 0.409 202 N N 1.816 120.515 118.700 -0.002 0.000 2.260 202 N HA 0.434 5.168 4.740 -0.010 0.000 0.293 202 N C -2.074 173.438 175.510 0.003 0.000 1.058 202 N CA -0.458 52.591 53.050 -0.001 0.000 0.824 202 N CB 2.061 40.543 38.487 -0.007 0.000 1.551 202 N HN 0.580 nan 8.380 nan 0.000 0.475 203 D N 0.636 121.039 120.400 0.004 0.000 2.502 203 D HA 0.250 4.884 4.640 -0.010 0.000 0.249 203 D C 0.326 176.628 176.300 0.002 0.000 1.092 203 D CA -0.379 53.624 54.000 0.005 0.000 0.839 203 D CB 1.492 42.297 40.800 0.008 0.000 1.264 203 D HN 0.606 nan 8.370 nan 0.000 0.511 204 T N 0.203 114.758 114.554 0.001 0.000 3.129 204 T HA 0.042 4.385 4.350 -0.010 0.000 0.251 204 T C 0.636 175.337 174.700 0.001 0.000 1.117 204 T CA -0.511 61.589 62.100 0.000 0.000 1.034 204 T CB -0.078 68.790 68.868 -0.001 0.000 0.968 204 T HN 0.228 nan 8.240 nan 0.000 0.526 205 D N 2.853 123.254 120.400 0.002 0.000 2.586 205 D HA -0.039 4.595 4.640 -0.010 0.000 0.234 205 D C 1.285 177.586 176.300 0.001 0.000 1.132 205 D CA 0.463 54.464 54.000 0.002 0.000 0.860 205 D CB 1.012 41.813 40.800 0.003 0.000 1.159 205 D HN 0.448 nan 8.370 nan 0.000 0.490 206 S N 1.472 117.172 115.700 0.001 0.000 2.593 206 S HA 0.011 4.475 4.470 -0.010 0.000 0.217 206 S C 0.854 175.454 174.600 0.000 0.000 0.966 206 S CA -0.420 57.780 58.200 0.000 0.000 0.914 206 S CB 0.209 63.408 63.200 -0.000 0.000 0.776 206 S HN 0.267 nan 8.310 nan 0.000 0.523 207 S N 0.565 116.265 115.700 0.001 0.000 2.442 207 S HA 0.695 5.158 4.470 -0.010 0.000 0.297 207 S C 0.967 175.568 174.600 0.000 0.000 1.131 207 S CA -0.269 57.931 58.200 0.000 0.000 1.092 207 S CB 1.195 64.396 63.200 0.001 0.000 0.998 207 S HN 0.436 nan 8.310 nan 0.000 0.478 208 A N 4.523 127.343 122.820 -0.000 0.000 2.119 208 A HA 0.241 4.554 4.320 -0.010 0.000 0.217 208 A C 2.142 179.725 177.584 -0.001 0.000 1.153 208 A CA 1.324 53.360 52.037 -0.001 0.000 0.692 208 A CB -0.847 18.152 19.000 -0.002 0.000 0.799 208 A HN 1.144 nan 8.150 nan 0.000 0.458 209 A N -0.343 122.477 122.820 -0.000 0.000 2.015 209 A HA -0.012 4.301 4.320 -0.010 0.000 0.219 209 A C 2.105 179.690 177.584 0.001 0.000 1.163 209 A CA 2.169 54.206 52.037 -0.000 0.000 0.646 209 A CB -0.573 18.427 19.000 0.000 0.000 0.806 209 A HN 0.764 nan 8.150 nan 0.000 0.448 210 T N -4.156 110.399 114.554 0.002 0.000 3.016 210 T HA 0.256 4.600 4.350 -0.010 0.000 0.271 210 T C 0.491 175.194 174.700 0.005 0.000 0.968 210 T CA -0.107 61.995 62.100 0.004 0.000 0.891 210 T CB -0.168 68.702 68.868 0.004 0.000 1.149 210 T HN 0.288 nan 8.240 nan 0.000 0.524 211 K N 2.158 122.560 120.400 0.004 0.000 2.416 211 K HA 0.238 4.552 4.320 -0.010 0.000 0.283 211 K C -0.750 175.854 176.600 0.007 0.000 1.037 211 K CA -0.286 56.004 56.287 0.005 0.000 0.995 211 K CB 0.388 32.890 32.500 0.003 0.000 0.938 211 K HN -0.067 nan 8.250 nan 0.000 0.475 212 K N 2.285 122.691 120.400 0.011 0.000 2.205 212 K HA 0.184 4.498 4.320 -0.010 0.000 0.279 212 K C -0.369 176.240 176.600 0.016 0.000 1.027 212 K CA -0.178 56.118 56.287 0.016 0.000 0.932 212 K CB 1.634 34.147 32.500 0.023 0.000 1.032 212 K HN 0.746 nan 8.250 nan 0.000 0.466 213 T N -1.239 113.325 114.554 0.018 0.000 2.916 213 T HA 0.900 5.244 4.350 -0.010 0.000 0.292 213 T C -0.903 173.818 174.700 0.035 0.000 1.064 213 T CA -1.092 61.021 62.100 0.022 0.000 1.011 213 T CB 1.979 70.855 68.868 0.014 0.000 1.152 213 T HN 0.435 nan 8.240 nan 0.000 0.510 214 A N 0.239 123.087 122.820 0.048 0.000 2.572 214 A HA 0.919 5.232 4.320 -0.010 0.000 0.295 214 A C -0.809 176.829 177.584 0.090 0.000 1.072 214 A CA -0.773 51.309 52.037 0.076 0.000 0.691 214 A CB 1.348 20.410 19.000 0.103 0.000 1.291 214 A HN 1.641 nan 8.150 nan 0.000 0.404 215 A N 1.347 124.233 122.820 0.110 0.000 2.331 215 A HA 0.647 4.960 4.320 -0.010 0.000 0.320 215 A C -0.745 176.962 177.584 0.205 0.000 1.138 215 A CA -0.364 51.747 52.037 0.123 0.000 0.790 215 A CB 0.700 19.739 19.000 0.065 0.000 1.206 215 A HN 1.200 nan 8.150 nan 0.000 0.470 216 W N 3.949 125.253 121.300 0.007 0.000 2.390 216 W HA 0.382 5.044 4.660 0.004 0.000 0.312 216 W C -0.996 175.530 176.519 0.011 0.000 1.123 216 W CA -0.511 56.836 57.345 0.003 0.000 1.202 216 W CB 1.173 30.616 29.460 -0.028 0.000 1.251 216 W HN 0.710 nan 8.180 nan 0.000 0.511 217 N N 3.064 121.362 118.700 -0.671 0.000 2.558 217 N HA 0.052 4.785 4.740 -0.010 0.000 0.242 217 N C 0.837 175.767 175.510 -0.968 0.000 0.979 217 N CA 0.037 52.738 53.050 -0.582 0.000 0.931 217 N CB 1.415 39.698 38.487 -0.339 0.000 1.122 217 N HN 0.381 nan 8.380 nan 0.000 0.508 218 S N 1.293 116.603 115.700 -0.649 0.000 2.442 218 S HA -0.065 4.399 4.470 -0.010 0.000 0.236 218 S C 1.860 176.337 174.600 -0.205 0.000 1.007 218 S CA 0.917 58.924 58.200 -0.321 0.000 0.965 218 S CB -0.392 62.865 63.200 0.096 0.000 0.773 218 S HN 0.515 nan 8.310 nan 0.000 0.504 219 G N 1.682 110.367 108.800 -0.191 0.000 2.443 219 G HA2 -0.043 3.911 3.960 -0.010 0.000 0.219 219 G HA3 -0.043 3.911 3.960 -0.010 0.000 0.219 219 G C 1.396 176.222 174.900 -0.124 0.000 1.131 219 G CA 1.265 46.295 45.100 -0.116 0.000 0.775 219 G HN 0.734 nan 8.290 nan 0.000 0.547 220 T N -4.158 110.272 114.554 -0.206 0.000 3.043 220 T HA 0.385 4.729 4.350 -0.010 0.000 0.272 220 T C 1.021 175.604 174.700 -0.195 0.000 0.990 220 T CA 0.867 62.871 62.100 -0.161 0.000 0.897 220 T CB 0.271 69.053 68.868 -0.143 0.000 1.111 220 T HN 0.293 nan 8.240 nan 0.000 0.529 221 S N 0.994 116.485 115.700 -0.348 0.000 3.614 221 S HA -0.146 4.317 4.470 -0.010 0.000 0.360 221 S C -0.067 174.330 174.600 -0.339 0.000 1.023 221 S CA 0.967 58.962 58.200 -0.342 0.000 1.114 221 S CB -1.791 61.480 63.200 0.117 0.000 0.907 221 S HN 0.835 nan 8.310 nan 0.000 0.470 222 T N 1.919 116.076 114.554 -0.661 0.000 2.824 222 T HA 0.583 4.926 4.350 -0.010 0.000 0.282 222 T C -0.650 174.000 174.700 -0.083 0.000 0.993 222 T CA -0.520 61.485 62.100 -0.159 0.000 0.967 222 T CB 1.541 70.355 68.868 -0.090 0.000 0.960 222 T HN 0.318 nan 8.240 nan 0.000 0.441 223 L N 3.699 125.145 121.223 0.371 0.000 2.265 223 L HA 0.524 4.857 4.340 -0.010 0.000 0.289 223 L C -0.146 176.884 176.870 0.266 0.000 1.033 223 L CA 0.141 55.243 54.840 0.436 0.000 0.814 223 L CB 0.969 43.364 42.059 0.560 0.000 1.203 223 L HN 0.594 nan 8.230 nan 0.000 0.423 224 T N 6.560 121.229 114.554 0.192 0.000 2.749 224 T HA 0.524 4.867 4.350 -0.010 0.000 0.287 224 T C 0.146 174.921 174.700 0.124 0.000 0.970 224 T CA -0.142 62.057 62.100 0.164 0.000 0.980 224 T CB 0.377 69.319 68.868 0.124 0.000 0.924 224 T HN 0.374 nan 8.240 nan 0.000 0.456 225 I N 2.913 123.557 120.570 0.124 0.000 2.396 225 I HA 0.350 4.514 4.170 -0.010 0.000 0.292 225 I C 0.540 176.673 176.117 0.027 0.000 0.999 225 I CA -0.423 60.926 61.300 0.082 0.000 1.310 225 I CB 1.411 39.467 38.000 0.093 0.000 1.404 225 I HN 0.475 nan 8.210 nan 0.000 0.496 226 T N 5.218 119.775 114.554 0.006 0.000 2.863 226 T HA 0.586 4.930 4.350 -0.010 0.000 0.285 226 T C -0.637 174.058 174.700 -0.009 0.000 1.009 226 T CA -0.478 61.606 62.100 -0.028 0.000 0.989 226 T CB 2.150 70.993 68.868 -0.042 0.000 1.004 226 T HN 0.212 nan 8.240 nan 0.000 0.455 227 V N 3.578 123.484 119.914 -0.015 0.000 2.577 227 V HA 0.475 4.589 4.120 -0.010 0.000 0.303 227 V C 0.255 176.342 176.094 -0.013 0.000 1.042 227 V CA -1.043 61.253 62.300 -0.006 0.000 0.872 227 V CB 1.474 33.298 31.823 0.003 0.000 0.998 227 V HN 1.009 nan 8.190 nan 0.000 0.423 228 N N 3.529 122.223 118.700 -0.010 0.000 2.705 228 N HA -0.240 4.494 4.740 -0.010 0.000 0.255 228 N C 0.611 176.110 175.510 -0.018 0.000 1.008 228 N CA 1.146 54.189 53.050 -0.011 0.000 0.742 228 N CB -0.881 37.602 38.487 -0.007 0.000 0.906 228 N HN 1.024 nan 8.380 nan 0.000 0.541 229 S N -2.471 113.215 115.700 -0.024 0.000 3.380 229 S HA -0.237 4.226 4.470 -0.010 0.000 0.300 229 S C -0.285 174.286 174.600 -0.049 0.000 1.255 229 S CA 1.231 59.412 58.200 -0.032 0.000 0.963 229 S CB -0.662 62.523 63.200 -0.024 0.000 1.106 229 S HN 0.618 nan 8.310 nan 0.000 0.629 230 K N 1.424 121.792 120.400 -0.055 0.000 2.376 230 K HA 0.341 4.654 4.320 -0.010 0.000 0.257 230 K C -0.137 176.387 176.600 -0.126 0.000 0.939 230 K CA -0.612 55.626 56.287 -0.081 0.000 0.809 230 K CB 1.417 33.888 32.500 -0.048 0.000 1.121 230 K HN 0.189 nan 8.250 nan 0.000 0.425 231 K N 1.274 121.524 120.400 -0.250 0.000 2.484 231 K HA -0.034 4.280 4.320 -0.010 0.000 0.280 231 K C 1.156 177.591 176.600 -0.276 0.000 1.013 231 K CA 0.494 56.527 56.287 -0.423 0.000 1.029 231 K CB 0.462 32.337 32.500 -1.041 0.000 0.902 231 K HN 0.708 nan 8.250 nan 0.000 0.481 232 T N 0.167 114.695 114.554 -0.043 0.000 3.026 232 T HA 0.129 4.472 4.350 -0.010 0.000 0.245 232 T C 0.129 175.017 174.700 0.313 0.000 1.004 232 T CA -0.069 62.109 62.100 0.131 0.000 1.069 232 T CB 0.396 69.306 68.868 0.071 0.000 1.005 232 T HN 0.424 nan 8.240 nan 0.000 0.472 233 K N 0.863 121.455 120.400 0.321 0.000 2.546 233 K HA 0.547 4.861 4.320 -0.010 0.000 0.264 233 K C -2.293 174.479 176.600 0.287 0.000 0.937 233 K CA -0.821 55.623 56.287 0.262 0.000 0.833 233 K CB 2.169 34.747 32.500 0.131 0.000 1.378 233 K HN -0.063 nan 8.250 nan 0.000 0.432 234 D N 2.147 122.648 120.400 0.168 0.000 2.303 234 D HA 0.320 4.954 4.640 -0.010 0.000 0.236 234 D C -0.815 175.536 176.300 0.086 0.000 1.068 234 D CA -0.282 53.800 54.000 0.136 0.000 0.830 234 D CB 1.101 41.929 40.800 0.046 0.000 1.109 234 D HN 0.242 nan 8.370 nan 0.000 0.496 235 L N 2.657 123.966 121.223 0.143 0.000 2.262 235 L HA 0.387 4.721 4.340 -0.010 0.000 0.288 235 L C -0.455 176.507 176.870 0.154 0.000 1.035 235 L CA -0.900 53.998 54.840 0.097 0.000 0.820 235 L CB 1.406 43.574 42.059 0.181 0.000 1.204 235 L HN 0.001 nan 8.230 nan 0.000 0.424 236 V N 3.829 123.748 119.914 0.009 0.000 2.407 236 V HA 0.302 4.416 4.120 -0.010 0.000 0.278 236 V C -0.315 175.760 176.094 -0.032 0.000 1.037 236 V CA -0.317 62.029 62.300 0.078 0.000 0.900 236 V CB 1.363 33.201 31.823 0.024 0.000 0.983 236 V HN 0.357 nan 8.190 nan 0.000 0.459 237 F N 3.513 123.561 119.950 0.164 0.000 2.303 237 F HA 0.391 4.912 4.527 -0.010 0.000 0.368 237 F C 1.099 176.980 175.800 0.135 0.000 1.105 237 F CA -0.525 57.584 58.000 0.183 0.000 1.153 237 F CB 1.129 40.302 39.000 0.288 0.000 1.362 237 F HN 0.588 nan 8.300 nan 0.000 0.511 238 T N -1.693 112.957 114.554 0.160 0.000 2.849 238 T HA 0.171 4.515 4.350 -0.010 0.000 0.284 238 T C 1.361 176.129 174.700 0.114 0.000 1.004 238 T CA -0.159 62.006 62.100 0.108 0.000 1.021 238 T CB 1.390 70.287 68.868 0.050 0.000 1.013 238 T HN 0.505 nan 8.240 nan 0.000 0.527 239 S N 0.201 115.951 115.700 0.084 0.000 2.507 239 S HA -0.054 4.409 4.470 -0.010 0.000 0.235 239 S C 1.644 176.278 174.600 0.057 0.000 0.988 239 S CA 0.532 58.776 58.200 0.073 0.000 0.944 239 S CB -0.688 62.544 63.200 0.054 0.000 0.762 239 S HN 0.636 nan 8.310 nan 0.000 0.526 240 S N 2.011 117.740 115.700 0.048 0.000 2.671 240 S HA 0.228 4.692 4.470 -0.010 0.000 0.220 240 S C 0.084 174.703 174.600 0.032 0.000 0.951 240 S CA -0.140 58.079 58.200 0.033 0.000 0.932 240 S CB -0.718 62.495 63.200 0.021 0.000 0.777 240 S HN 0.767 nan 8.310 nan 0.000 0.508 241 N N 1.376 120.109 118.700 0.056 0.000 2.747 241 N HA -0.152 4.581 4.740 -0.010 0.000 0.249 241 N C -0.100 175.432 175.510 0.037 0.000 1.107 241 N CA 0.980 54.065 53.050 0.059 0.000 0.707 241 N CB -1.572 36.933 38.487 0.030 0.000 1.054 241 N HN 0.587 nan 8.380 nan 0.000 0.555 242 T N -2.518 112.060 114.554 0.040 0.000 2.940 242 T HA 0.806 5.150 4.350 -0.010 0.000 0.288 242 T C -0.043 174.643 174.700 -0.024 0.000 1.045 242 T CA -0.891 61.226 62.100 0.028 0.000 1.018 242 T CB 2.129 71.008 68.868 0.018 0.000 1.151 242 T HN 0.145 nan 8.240 nan 0.000 0.529 243 I N 1.765 122.297 120.570 -0.063 0.000 2.465 243 I HA 0.490 4.654 4.170 -0.010 0.000 0.291 243 I C 0.320 176.343 176.117 -0.156 0.000 1.014 243 I CA -0.864 60.276 61.300 -0.267 0.000 1.093 243 I CB 2.407 40.161 38.000 -0.410 0.000 1.267 243 I HN 0.982 nan 8.210 nan 0.000 0.431 244 T N 2.753 117.213 114.554 -0.157 0.000 2.912 244 T HA 0.732 5.076 4.350 -0.010 0.000 0.288 244 T C -0.841 173.803 174.700 -0.094 0.000 1.030 244 T CA -0.814 61.230 62.100 -0.094 0.000 1.020 244 T CB 2.256 71.088 68.868 -0.059 0.000 1.056 244 T HN 0.331 nan 8.240 nan 0.000 0.480 245 V N 1.438 121.312 119.914 -0.066 0.000 2.735 245 V HA 0.735 4.849 4.120 -0.010 0.000 0.310 245 V C -1.274 174.792 176.094 -0.046 0.000 1.061 245 V CA -0.564 61.708 62.300 -0.047 0.000 0.913 245 V CB 1.805 33.605 31.823 -0.039 0.000 1.005 245 V HN 1.168 nan 8.190 nan 0.000 0.428 246 Q N 3.739 123.509 119.800 -0.050 0.000 2.309 246 Q HA 0.491 4.825 4.340 -0.010 0.000 0.273 246 Q C -1.640 174.300 176.000 -0.100 0.000 1.040 246 Q CA -0.800 54.952 55.803 -0.086 0.000 0.834 246 Q CB 2.260 30.924 28.738 -0.125 0.000 1.345 246 Q HN 0.736 nan 8.270 nan 0.000 0.414 247 Q N 1.794 121.542 119.800 -0.087 0.000 2.214 247 Q HA 0.330 4.664 4.340 -0.010 0.000 0.251 247 Q C -0.996 174.938 176.000 -0.109 0.000 0.936 247 Q CA -0.182 55.602 55.803 -0.031 0.000 0.894 247 Q CB 0.932 29.676 28.738 0.009 0.000 1.252 247 Q HN 0.551 nan 8.270 nan 0.000 0.448 248 Y N 0.732 121.034 120.300 0.004 0.000 2.374 248 Y HA 0.039 4.582 4.550 -0.012 0.000 0.322 248 Y C 1.158 177.059 175.900 0.002 0.000 1.275 248 Y CA -0.426 57.676 58.100 0.003 0.000 1.307 248 Y CB 0.617 39.080 38.460 0.005 0.000 1.282 248 Y HN 0.597 nan 8.280 nan 0.000 0.509 249 D N -0.715 119.790 120.400 0.175 0.000 2.369 249 D HA -0.063 4.570 4.640 -0.010 0.000 0.241 249 D C 1.033 177.390 176.300 0.095 0.000 1.271 249 D CA 0.503 54.563 54.000 0.101 0.000 0.942 249 D CB 0.862 41.708 40.800 0.077 0.000 1.129 249 D HN 0.607 nan 8.370 nan 0.000 0.476 250 S N 0.445 116.179 115.700 0.056 0.000 2.419 250 S HA -0.204 4.260 4.470 -0.010 0.000 0.233 250 S C 1.260 175.878 174.600 0.029 0.000 1.016 250 S CA 0.692 58.915 58.200 0.039 0.000 0.974 250 S CB -0.370 62.846 63.200 0.026 0.000 0.786 250 S HN 0.481 nan 8.310 nan 0.000 0.492 251 N N 1.693 120.412 118.700 0.032 0.000 2.457 251 N HA 0.124 4.858 4.740 -0.010 0.000 0.180 251 N C 1.310 176.822 175.510 0.003 0.000 1.050 251 N CA 0.922 53.982 53.050 0.017 0.000 0.906 251 N CB -0.380 38.119 38.487 0.020 0.000 0.968 251 N HN 0.721 nan 8.380 nan 0.000 0.445 252 G N 0.197 109.009 108.800 0.021 0.000 2.160 252 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.244 252 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.244 252 G C 0.706 175.541 174.900 -0.108 0.000 1.022 252 G CA 1.099 46.158 45.100 -0.068 0.000 0.741 252 G HN 0.493 nan 8.290 nan 0.000 0.508 253 T N -3.435 111.163 114.554 0.073 0.000 3.041 253 T HA 0.564 4.907 4.350 -0.010 0.000 0.276 253 T C 0.747 175.590 174.700 0.239 0.000 0.948 253 T CA 1.138 63.302 62.100 0.108 0.000 0.885 253 T CB 0.534 69.428 68.868 0.044 0.000 1.175 253 T HN 1.617 nan 8.240 nan 0.000 0.529 254 S N 1.482 117.343 115.700 0.268 0.000 2.532 254 S HA 0.738 5.201 4.470 -0.010 0.000 0.299 254 S C -0.513 174.119 174.600 0.053 0.000 1.105 254 S CA -0.931 57.358 58.200 0.148 0.000 1.018 254 S CB 1.327 64.569 63.200 0.070 0.000 1.021 254 S HN 0.350 nan 8.310 nan 0.000 0.483 255 L N 2.700 123.829 121.223 -0.156 0.000 2.426 255 L HA 0.389 4.722 4.340 -0.010 0.000 0.271 255 L C 0.726 177.508 176.870 -0.147 0.000 1.169 255 L CA 0.101 54.744 54.840 -0.328 0.000 0.836 255 L CB 0.380 42.225 42.059 -0.358 0.000 1.112 255 L HN 0.741 nan 8.230 nan 0.000 0.465 256 E N 1.020 121.142 120.200 -0.130 0.000 2.281 256 E HA 0.569 4.913 4.350 -0.010 0.000 0.262 256 E C 0.328 176.888 176.600 -0.067 0.000 0.933 256 E CA -0.236 56.124 56.400 -0.067 0.000 0.809 256 E CB 1.823 31.503 29.700 -0.034 0.000 1.242 256 E HN 0.733 nan 8.360 nan 0.000 0.418 257 G N 1.255 110.028 108.800 -0.045 0.000 2.582 257 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.288 257 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.288 257 G C -0.294 174.579 174.900 -0.046 0.000 1.247 257 G CA 0.048 45.124 45.100 -0.039 0.000 0.972 257 G HN 0.497 nan 8.290 nan 0.000 0.557 258 S N -0.519 115.156 115.700 -0.043 0.000 2.599 258 S HA 0.774 5.238 4.470 -0.010 0.000 0.287 258 S C 0.469 175.040 174.600 -0.048 0.000 1.105 258 S CA 0.221 58.395 58.200 -0.044 0.000 0.899 258 S CB 1.794 64.975 63.200 -0.032 0.000 1.100 258 S HN 1.937 nan 8.310 nan 0.000 0.482 259 A N 1.488 124.278 122.820 -0.050 0.000 2.511 259 A HA 0.498 4.811 4.320 -0.010 0.000 0.242 259 A C -0.348 177.214 177.584 -0.037 0.000 1.069 259 A CA -0.067 51.941 52.037 -0.048 0.000 0.763 259 A CB -0.159 18.812 19.000 -0.047 0.000 1.001 259 A HN 0.597 nan 8.150 nan 0.000 0.498 260 V N 3.109 123.000 119.914 -0.038 0.000 2.495 260 V HA 0.261 4.375 4.120 -0.010 0.000 0.298 260 V C 0.382 176.457 176.094 -0.033 0.000 1.031 260 V CA -0.677 61.604 62.300 -0.030 0.000 0.871 260 V CB 1.562 33.368 31.823 -0.029 0.000 0.988 260 V HN 1.040 nan 8.190 nan 0.000 0.432 261 E N 3.922 124.109 120.200 -0.022 0.000 2.344 261 E HA 0.257 4.601 4.350 -0.010 0.000 0.270 261 E C -0.559 176.033 176.600 -0.012 0.000 1.021 261 E CA -0.369 56.023 56.400 -0.014 0.000 0.887 261 E CB 0.736 30.438 29.700 0.004 0.000 0.997 261 E HN 0.565 nan 8.360 nan 0.000 0.429 262 I N 4.000 124.557 120.570 -0.022 0.000 2.556 262 I HA -0.038 4.126 4.170 -0.010 0.000 0.284 262 I C 1.470 177.612 176.117 0.043 0.000 1.114 262 I CA 0.385 61.657 61.300 -0.046 0.000 1.418 262 I CB 1.046 38.968 38.000 -0.130 0.000 1.394 262 I HN 0.706 nan 8.210 nan 0.000 0.552 263 T N 1.989 116.550 114.554 0.013 0.000 3.003 263 T HA 0.235 4.579 4.350 -0.010 0.000 0.261 263 T C 0.137 174.922 174.700 0.142 0.000 1.003 263 T CA -0.315 61.854 62.100 0.115 0.000 0.917 263 T CB 0.168 69.072 68.868 0.060 0.000 1.084 263 T HN 0.674 nan 8.240 nan 0.000 0.522 264 K N -0.230 120.112 120.400 -0.098 0.000 2.575 264 K HA 0.536 4.849 4.320 -0.010 0.000 0.279 264 K C 0.091 176.440 176.600 -0.419 0.000 0.969 264 K CA -0.997 55.211 56.287 -0.132 0.000 0.868 264 K CB 1.274 33.760 32.500 -0.023 0.000 1.457 264 K HN -0.116 nan 8.250 nan 0.000 0.426 265 L N 1.317 122.357 121.223 -0.305 0.000 2.043 265 L HA -0.160 4.174 4.340 -0.010 0.000 0.212 265 L C 1.352 178.116 176.870 -0.177 0.000 1.075 265 L CA 2.148 56.828 54.840 -0.267 0.000 0.752 265 L CB -0.620 41.396 42.059 -0.071 0.000 0.891 265 L HN 0.825 nan 8.230 nan 0.000 0.432 266 D N -0.399 119.934 120.400 -0.112 0.000 2.218 266 D HA -0.172 4.461 4.640 -0.010 0.000 0.204 266 D C 2.062 178.309 176.300 -0.088 0.000 0.976 266 D CA 1.123 55.077 54.000 -0.076 0.000 0.853 266 D CB 0.044 40.817 40.800 -0.045 0.000 0.939 266 D HN 0.571 nan 8.370 nan 0.000 0.481 267 E N -0.219 119.905 120.200 -0.126 0.000 2.216 267 E HA -0.017 4.326 4.350 -0.010 0.000 0.192 267 E C 2.165 178.692 176.600 -0.123 0.000 0.988 267 E CA 0.168 56.500 56.400 -0.113 0.000 0.834 267 E CB 0.184 29.814 29.700 -0.115 0.000 0.772 267 E HN 0.325 nan 8.360 nan 0.000 0.479 268 I N 1.310 121.777 120.570 -0.172 0.000 2.202 268 I HA -0.283 3.881 4.170 -0.010 0.000 0.242 268 I C 2.177 178.257 176.117 -0.061 0.000 1.091 268 I CA 1.216 62.442 61.300 -0.123 0.000 1.368 268 I CB -0.246 37.669 38.000 -0.143 0.000 1.058 268 I HN -0.003 nan 8.210 nan 0.000 0.410 269 K N 0.990 121.354 120.400 -0.061 0.000 2.063 269 K HA -0.192 4.122 4.320 -0.010 0.000 0.208 269 K C 1.800 178.386 176.600 -0.023 0.000 1.048 269 K CA 1.902 58.169 56.287 -0.032 0.000 0.928 269 K CB -0.426 32.056 32.500 -0.031 0.000 0.713 269 K HN 0.436 nan 8.250 nan 0.000 0.442 270 N N 0.624 119.305 118.700 -0.032 0.000 2.104 270 N HA -0.184 4.550 4.740 -0.010 0.000 0.190 270 N C 1.822 177.325 175.510 -0.011 0.000 1.024 270 N CA 0.903 53.940 53.050 -0.022 0.000 0.853 270 N CB -0.160 38.311 38.487 -0.028 0.000 1.008 270 N HN 0.199 nan 8.380 nan 0.000 0.424 271 A N 0.809 123.621 122.820 -0.013 0.000 2.067 271 A HA -0.017 4.296 4.320 -0.010 0.000 0.219 271 A C 1.880 179.477 177.584 0.021 0.000 1.158 271 A CA 0.867 52.907 52.037 0.005 0.000 0.661 271 A CB -0.326 18.675 19.000 0.001 0.000 0.801 271 A HN 0.213 nan 8.150 nan 0.000 0.452 272 L N -1.032 120.201 121.223 0.016 0.000 2.567 272 L HA 0.083 4.416 4.340 -0.010 0.000 0.225 272 L C 0.889 177.769 176.870 0.016 0.000 1.119 272 L CA -0.043 54.811 54.840 0.023 0.000 0.871 272 L CB -0.187 41.884 42.059 0.020 0.000 1.036 272 L HN 0.226 nan 8.230 nan 0.000 0.459 273 K N 0.000 120.406 120.400 0.011 0.000 2.780 273 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 273 K CA 0.000 56.292 56.287 0.008 0.000 0.838 273 K CB 0.000 32.502 32.500 0.004 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543