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 3g30_1_A DATA FIRST_RESID 26 DATA SEQUENCE TSAVQQKLAA LEKSSGGRLG VALIDTADNT QVXLYRGDER FPMCSTSKVM DATA SEQUENCE AAAAVLKQSE TQKQLLNQPV EIKPADLVNY NPIAEKHVNG TMTLAELSAA DATA SEQUENCE ALQYSDNTAM NKLIAQLGGP GGVTAFARAI GDETFRLDRT EPTLNTAIPG DATA SEQUENCE DPRDTTTPRA MAQTLRQLTL GHALGETQRA QLVTWLKGNT TGAASIRAGL DATA SEQUENCE PTSWTAGDKT GSGXDYGTTN DIAVIWPXQG RAPLVLVTYF TQPQQNAESR DATA SEQUENCE RDVLASAARI IAEGL 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.726 174.700 0.043 0.000 1.109 26 T CA 0.000 62.128 62.100 0.047 0.000 1.349 26 T CB 0.000 68.908 68.868 0.067 0.000 0.612 27 S N 1.951 117.677 115.700 0.044 0.000 2.617 27 S HA 0.623 5.093 4.470 0.000 0.000 0.255 27 S C 2.018 176.636 174.600 0.031 0.000 1.318 27 S CA -0.294 57.927 58.200 0.034 0.000 0.978 27 S CB 0.259 63.479 63.200 0.032 0.000 0.961 27 S HN 1.676 nan 8.310 nan 0.000 0.582 28 A N 0.541 123.373 122.820 0.020 0.000 1.877 28 A HA -0.015 4.305 4.320 0.000 0.000 0.216 28 A C 2.263 179.850 177.584 0.006 0.000 1.186 28 A CA 1.774 53.818 52.037 0.012 0.000 0.620 28 A CB -1.555 17.449 19.000 0.007 0.000 0.822 28 A HN 0.819 nan 8.150 nan 0.000 0.443 29 V N -0.147 119.772 119.914 0.007 0.000 2.332 29 V HA -0.354 3.766 4.120 0.000 0.000 0.248 29 V C 2.639 178.728 176.094 -0.008 0.000 1.055 29 V CA 2.385 64.682 62.300 -0.004 0.000 1.038 29 V CB -1.000 30.827 31.823 0.005 0.000 0.651 29 V HN 0.646 nan 8.190 nan 0.000 0.450 30 Q N -0.710 119.112 119.800 0.037 0.000 2.119 30 Q HA -0.220 4.120 4.340 0.000 0.000 0.201 30 Q C 2.446 178.476 176.000 0.050 0.000 0.972 30 Q CA 1.520 57.378 55.803 0.092 0.000 0.847 30 Q CB -0.165 28.676 28.738 0.171 0.000 0.903 30 Q HN 0.693 nan 8.270 nan 0.000 0.433 31 Q N 0.427 120.248 119.800 0.036 0.000 2.084 31 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 31 Q C 1.914 177.899 176.000 -0.024 0.000 0.978 31 Q CA 1.141 56.957 55.803 0.021 0.000 0.844 31 Q CB -0.021 28.729 28.738 0.020 0.000 0.898 31 Q HN 0.261 nan 8.270 nan 0.000 0.426 32 K N 0.429 120.801 120.400 -0.046 0.000 2.097 32 K HA -0.066 4.255 4.320 0.000 0.000 0.205 32 K C 2.134 178.654 176.600 -0.134 0.000 1.050 32 K CA 0.751 56.995 56.287 -0.071 0.000 0.938 32 K CB -0.027 32.437 32.500 -0.060 0.000 0.718 32 K HN 0.159 nan 8.250 nan 0.000 0.442 33 L N 0.461 121.557 121.223 -0.211 0.000 2.046 33 L HA -0.173 4.167 4.340 0.000 0.000 0.208 33 L C 2.567 179.122 176.870 -0.524 0.000 1.077 33 L CA 1.129 55.719 54.840 -0.416 0.000 0.747 33 L CB -0.560 41.143 42.059 -0.593 0.000 0.896 33 L HN 0.188 nan 8.230 nan 0.000 0.432 34 A N -0.045 122.533 122.820 -0.403 0.000 1.933 34 A HA -0.144 4.176 4.320 0.000 0.000 0.218 34 A C 2.502 180.063 177.584 -0.038 0.000 1.175 34 A CA 1.690 53.657 52.037 -0.118 0.000 0.628 34 A CB -0.596 18.483 19.000 0.131 0.000 0.814 34 A HN 0.408 nan 8.150 nan 0.000 0.444 35 A N -0.525 122.263 122.820 -0.054 0.000 1.929 35 A HA 0.058 4.378 4.320 0.000 0.000 0.216 35 A C 2.089 179.652 177.584 -0.035 0.000 1.176 35 A CA 1.556 53.578 52.037 -0.025 0.000 0.628 35 A CB -0.571 18.413 19.000 -0.026 0.000 0.816 35 A HN 0.681 nan 8.150 nan 0.000 0.444 36 L N 0.402 121.578 121.223 -0.078 0.000 2.012 36 L HA -0.183 4.157 4.340 0.000 0.000 0.210 36 L C 2.260 179.102 176.870 -0.047 0.000 1.073 36 L CA 2.826 57.615 54.840 -0.086 0.000 0.748 36 L CB -0.757 41.221 42.059 -0.135 0.000 0.891 36 L HN 0.620 nan 8.230 nan 0.000 0.431 37 E N -0.467 119.717 120.200 -0.027 0.000 2.051 37 E HA -0.312 4.038 4.350 0.000 0.000 0.192 37 E C 2.306 178.986 176.600 0.133 0.000 0.991 37 E CA 1.510 57.974 56.400 0.107 0.000 0.799 37 E CB -0.196 29.604 29.700 0.167 0.000 0.748 37 E HN 0.551 nan 8.360 nan 0.000 0.449 38 K N 0.483 120.936 120.400 0.087 0.000 2.032 38 K HA -0.179 4.141 4.320 0.000 0.000 0.209 38 K C 2.349 178.990 176.600 0.067 0.000 1.048 38 K CA 1.819 58.154 56.287 0.080 0.000 0.927 38 K CB -0.261 32.274 32.500 0.059 0.000 0.712 38 K HN 0.186 nan 8.250 nan 0.000 0.441 39 S N 0.121 115.845 115.700 0.040 0.000 2.400 39 S HA -0.169 4.301 4.470 0.000 0.000 0.232 39 S C 1.992 176.620 174.600 0.046 0.000 1.025 39 S CA 1.748 59.965 58.200 0.027 0.000 0.993 39 S CB -0.493 62.705 63.200 -0.004 0.000 0.808 39 S HN 0.477 nan 8.310 nan 0.000 0.478 40 S N 0.357 116.103 115.700 0.077 0.000 2.470 40 S HA 0.382 4.852 4.470 0.000 0.000 0.225 40 S C 1.821 176.561 174.600 0.232 0.000 1.006 40 S CA 0.755 59.032 58.200 0.129 0.000 0.934 40 S CB -0.885 62.389 63.200 0.122 0.000 0.778 40 S HN 1.636 nan 8.310 nan 0.000 0.517 41 G N 0.280 109.197 108.800 0.195 0.000 2.162 41 G HA2 -0.063 3.897 3.960 0.000 0.000 0.260 41 G HA3 -0.063 3.897 3.960 0.000 0.000 0.260 41 G C 0.412 175.411 174.900 0.165 0.000 0.976 41 G CA 0.214 45.410 45.100 0.160 0.000 0.655 41 G HN 1.158 nan 8.290 nan 0.000 0.533 42 G N -1.139 107.819 108.800 0.263 0.000 3.217 42 G HA2 0.726 4.686 3.960 0.000 0.000 0.213 42 G HA3 0.726 4.686 3.960 0.000 0.000 0.213 42 G C -0.495 174.450 174.900 0.074 0.000 1.294 42 G CA -0.251 44.842 45.100 -0.012 0.000 0.987 42 G HN 0.622 nan 8.290 nan 0.000 0.584 43 R N -0.621 119.818 120.500 -0.102 0.000 2.480 43 R HA 0.604 4.944 4.340 0.000 0.000 0.306 43 R C -1.752 174.797 176.300 0.414 0.000 0.958 43 R CA -0.604 55.588 56.100 0.154 0.000 0.861 43 R CB 1.431 31.750 30.300 0.032 0.000 1.171 43 R HN 0.378 nan 8.270 nan 0.000 0.445 44 L N 3.317 124.899 121.223 0.599 0.000 2.346 44 L HA 0.761 5.101 4.340 0.000 0.000 0.276 44 L C -0.801 176.397 176.870 0.546 0.000 1.006 44 L CA -0.093 55.110 54.840 0.604 0.000 0.817 44 L CB 2.135 44.457 42.059 0.439 0.000 1.272 44 L HN 0.741 nan 8.230 nan 0.000 0.421 45 G N 4.263 113.116 108.800 0.088 0.000 2.609 45 G HA2 0.643 4.603 3.960 0.000 0.000 0.308 45 G HA3 0.643 4.603 3.960 0.000 0.000 0.308 45 G C -1.867 172.965 174.900 -0.113 0.000 1.369 45 G CA -0.432 44.611 45.100 -0.096 0.000 0.958 45 G HN 0.540 nan 8.290 nan 0.000 0.499 46 V N 0.671 120.611 119.914 0.043 0.000 2.789 46 V HA 0.874 4.994 4.120 0.000 0.000 0.311 46 V C -0.090 175.997 176.094 -0.012 0.000 1.073 46 V CA -0.779 61.508 62.300 -0.022 0.000 0.921 46 V CB 1.783 33.627 31.823 0.034 0.000 1.009 46 V HN 1.259 nan 8.190 nan 0.000 0.426 47 A N 4.197 126.974 122.820 -0.072 0.000 2.408 47 A HA 0.893 5.213 4.320 0.000 0.000 0.295 47 A C -1.527 176.021 177.584 -0.060 0.000 1.040 47 A CA -0.445 51.565 52.037 -0.046 0.000 0.707 47 A CB 1.568 20.539 19.000 -0.048 0.000 1.235 47 A HN 1.023 nan 8.150 nan 0.000 0.418 48 L N 2.932 124.133 121.223 -0.036 0.000 2.346 48 L HA 0.843 5.183 4.340 0.000 0.000 0.276 48 L C -1.352 175.494 176.870 -0.041 0.000 1.006 48 L CA -0.371 54.443 54.840 -0.043 0.000 0.817 48 L CB 1.338 43.382 42.059 -0.025 0.000 1.272 48 L HN 0.591 nan 8.230 nan 0.000 0.421 49 I N 4.152 124.687 120.570 -0.060 0.000 2.389 49 I HA 0.321 4.491 4.170 0.000 0.000 0.288 49 I C -0.978 175.095 176.117 -0.074 0.000 0.999 49 I CA -0.519 60.746 61.300 -0.057 0.000 1.129 49 I CB 1.667 39.632 38.000 -0.059 0.000 1.288 49 I HN 0.560 nan 8.210 nan 0.000 0.444 50 D N 4.392 124.756 120.400 -0.059 0.000 2.313 50 D HA 0.098 4.738 4.640 0.000 0.000 0.239 50 D C 1.241 177.501 176.300 -0.066 0.000 1.142 50 D CA -0.206 53.752 54.000 -0.071 0.000 0.847 50 D CB 1.457 42.227 40.800 -0.050 0.000 1.082 50 D HN 0.655 nan 8.370 nan 0.000 0.480 51 T N 1.058 115.561 114.554 -0.084 0.000 3.118 51 T HA 0.078 4.428 4.350 0.000 0.000 0.260 51 T C 1.711 176.384 174.700 -0.045 0.000 1.139 51 T CA 0.602 62.664 62.100 -0.062 0.000 1.085 51 T CB 0.091 68.917 68.868 -0.070 0.000 0.934 51 T HN 0.278 nan 8.240 nan 0.000 0.518 52 A N 3.307 126.097 122.820 -0.049 0.000 1.841 52 A HA -0.118 4.202 4.320 0.000 0.000 0.216 52 A C 1.906 179.476 177.584 -0.023 0.000 1.199 52 A CA 1.896 53.912 52.037 -0.035 0.000 0.621 52 A CB -0.762 18.216 19.000 -0.038 0.000 0.835 52 A HN 0.751 nan 8.150 nan 0.000 0.445 53 D N -2.923 117.464 120.400 -0.022 0.000 2.431 53 D HA 0.131 4.771 4.640 0.000 0.000 0.213 53 D C 0.163 176.454 176.300 -0.015 0.000 1.130 53 D CA 0.106 54.097 54.000 -0.015 0.000 0.834 53 D CB -0.859 39.935 40.800 -0.011 0.000 0.985 53 D HN 0.593 nan 8.370 nan 0.000 0.504 54 N N 0.244 118.932 118.700 -0.020 0.000 2.714 54 N HA -0.190 4.550 4.740 0.000 0.000 0.250 54 N C -0.537 174.963 175.510 -0.017 0.000 1.117 54 N CA 0.837 53.875 53.050 -0.020 0.000 0.719 54 N CB -1.270 37.208 38.487 -0.014 0.000 1.081 54 N HN 0.548 nan 8.380 nan 0.000 0.557 55 T N -2.019 112.526 114.554 -0.016 0.000 2.882 55 T HA 0.373 4.723 4.350 0.000 0.000 0.287 55 T C 0.027 174.720 174.700 -0.012 0.000 1.014 55 T CA -0.306 61.788 62.100 -0.010 0.000 1.049 55 T CB 2.176 71.040 68.868 -0.006 0.000 1.001 55 T HN 0.095 nan 8.240 nan 0.000 0.525 56 Q N 0.734 120.531 119.800 -0.005 0.000 2.365 56 Q HA 0.658 4.998 4.340 0.000 0.000 0.269 56 Q C -0.981 175.023 176.000 0.007 0.000 1.061 56 Q CA -0.968 54.832 55.803 -0.004 0.000 0.816 56 Q CB 2.541 31.278 28.738 -0.002 0.000 1.325 56 Q HN 0.602 nan 8.270 nan 0.000 0.446 60 Y N 3.165 123.483 120.300 0.031 0.000 2.329 60 Y HA 0.480 5.030 4.550 0.000 0.000 0.328 60 Y C 0.382 176.344 175.900 0.103 0.000 0.992 60 Y CA -0.621 57.512 58.100 0.056 0.000 1.151 60 Y CB 1.317 39.806 38.460 0.047 0.000 1.150 60 Y HN 0.595 nan 8.280 nan 0.000 0.450 61 R N 2.932 123.248 120.500 -0.306 0.000 3.405 61 R HA -0.230 4.110 4.340 0.000 0.000 0.258 61 R C 1.098 177.483 176.300 0.142 0.000 1.030 61 R CA 0.759 56.826 56.100 -0.056 0.000 0.691 61 R CB -1.655 28.701 30.300 0.093 0.000 1.093 61 R HN 0.985 nan 8.270 nan 0.000 0.448 62 G N 0.041 108.887 108.800 0.076 0.000 2.534 62 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 62 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 62 G C 0.737 175.704 174.900 0.111 0.000 1.128 62 G CA 0.655 45.812 45.100 0.094 0.000 0.784 62 G HN 0.349 nan 8.290 nan 0.000 0.542 63 D N 0.091 120.546 120.400 0.092 0.000 2.440 63 D HA 0.119 4.759 4.640 0.000 0.000 0.216 63 D C 0.419 176.765 176.300 0.077 0.000 1.150 63 D CA -0.027 54.020 54.000 0.079 0.000 0.832 63 D CB 0.671 41.493 40.800 0.036 0.000 0.992 63 D HN 0.399 nan 8.370 nan 0.000 0.502 64 E N 0.959 121.231 120.200 0.121 0.000 2.319 64 E HA 0.320 4.670 4.350 0.000 0.000 0.268 64 E C 0.195 176.828 176.600 0.056 0.000 1.050 64 E CA -0.456 55.954 56.400 0.016 0.000 0.878 64 E CB 1.810 31.454 29.700 -0.093 0.000 1.066 64 E HN -0.150 nan 8.360 nan 0.000 0.406 65 R N 1.457 121.891 120.500 -0.109 0.000 2.441 65 R HA 0.343 4.683 4.340 0.000 0.000 0.284 65 R C -0.885 175.245 176.300 -0.283 0.000 1.070 65 R CA 0.080 56.138 56.100 -0.070 0.000 1.047 65 R CB 0.471 30.713 30.300 -0.098 0.000 1.016 65 R HN 0.318 nan 8.270 nan 0.000 0.477 66 F N 2.679 122.576 119.950 -0.088 0.000 2.576 66 F HA 0.373 4.900 4.527 0.000 0.000 0.313 66 F C -1.988 173.633 175.800 -0.299 0.000 1.078 66 F CA -2.798 55.091 58.000 -0.185 0.000 0.921 66 F CB 1.920 40.791 39.000 -0.214 0.000 1.232 66 F HN 0.350 nan 8.300 nan 0.000 0.459 67 P HA 0.192 nan 4.420 nan 0.000 0.267 67 P C 0.356 177.495 177.300 -0.269 0.000 1.209 67 P CA 0.162 63.170 63.100 -0.153 0.000 0.763 67 P CB 0.577 32.218 31.700 -0.099 0.000 0.816 68 M N 1.398 120.850 119.600 -0.245 0.000 2.200 68 M HA -0.098 4.382 4.480 0.000 0.000 0.265 68 M C 1.007 177.251 176.300 -0.094 0.000 1.066 68 M CA 1.015 56.173 55.300 -0.236 0.000 1.127 68 M CB -0.519 32.032 32.600 -0.082 0.000 1.379 68 M HN 0.437 nan 8.290 nan 0.000 0.420 69 C N -1.103 118.163 119.300 -0.057 0.000 0.168 69 C HA -0.283 4.177 4.460 0.000 0.000 0.017 69 C C 2.136 177.153 174.990 0.045 0.000 0.171 69 C CA 0.683 59.701 59.018 0.000 0.000 0.499 69 C CB -1.807 25.939 27.740 0.009 0.000 3.212 69 C HN 0.554 nan 8.230 nan 0.000 1.118 70 S N 0.928 116.667 115.700 0.065 0.000 2.547 70 S HA -0.102 4.368 4.470 0.000 0.000 0.235 70 S C 1.689 176.361 174.600 0.120 0.000 0.980 70 S CA 1.642 59.895 58.200 0.089 0.000 0.941 70 S CB -0.476 62.774 63.200 0.085 0.000 0.763 70 S HN 0.978 nan 8.310 nan 0.000 0.532 71 T N 0.631 115.274 114.554 0.147 0.000 2.929 71 T HA -0.113 4.238 4.350 0.000 0.000 0.271 71 T C 1.898 176.735 174.700 0.229 0.000 1.085 71 T CA 1.382 63.604 62.100 0.203 0.000 1.125 71 T CB -0.620 68.438 68.868 0.317 0.000 0.874 71 T HN 0.479 nan 8.240 nan 0.000 0.494 72 S N 1.453 117.289 115.700 0.226 0.000 2.469 72 S HA -0.036 4.434 4.470 0.000 0.000 0.238 72 S C 1.899 176.651 174.600 0.254 0.000 0.998 72 S CA 0.605 59.000 58.200 0.326 0.000 0.957 72 S CB -0.521 62.822 63.200 0.240 0.000 0.764 72 S HN 0.605 nan 8.310 nan 0.000 0.514 73 K N 0.715 121.216 120.400 0.170 0.000 2.209 73 K HA 0.028 4.348 4.320 0.000 0.000 0.204 73 K C 1.862 178.526 176.600 0.108 0.000 1.048 73 K CA 1.110 57.468 56.287 0.118 0.000 0.940 73 K CB -0.364 32.187 32.500 0.085 0.000 0.729 73 K HN 0.294 nan 8.250 nan 0.000 0.451 74 V N 1.015 121.009 119.914 0.133 0.000 2.358 74 V HA -0.254 3.866 4.120 0.000 0.000 0.246 74 V C 2.219 178.384 176.094 0.117 0.000 1.047 74 V CA 1.531 63.906 62.300 0.126 0.000 1.035 74 V CB -0.298 31.605 31.823 0.134 0.000 0.658 74 V HN 0.317 nan 8.190 nan 0.000 0.452 75 M N 0.663 120.330 119.600 0.112 0.000 2.080 75 M HA -0.124 4.356 4.480 0.000 0.000 0.260 75 M C 2.075 178.414 176.300 0.066 0.000 1.068 75 M CA 2.235 57.566 55.300 0.050 0.000 1.109 75 M CB -0.716 31.709 32.600 -0.291 0.000 1.342 75 M HN 0.288 nan 8.290 nan 0.000 0.405 76 A N -0.570 122.296 122.820 0.076 0.000 1.877 76 A HA 0.025 4.345 4.320 0.000 0.000 0.216 76 A C 2.340 179.905 177.584 -0.031 0.000 1.186 76 A CA 2.066 54.123 52.037 0.034 0.000 0.620 76 A CB -1.419 17.619 19.000 0.064 0.000 0.822 76 A HN 0.606 nan 8.150 nan 0.000 0.443 77 A N -0.145 122.673 122.820 -0.003 0.000 1.877 77 A HA 0.175 4.495 4.320 0.000 0.000 0.216 77 A C 2.524 180.104 177.584 -0.006 0.000 1.186 77 A CA 2.104 54.140 52.037 -0.001 0.000 0.620 77 A CB -1.085 17.930 19.000 0.025 0.000 0.822 77 A HN 1.084 nan 8.150 nan 0.000 0.443 78 A N -0.070 122.738 122.820 -0.021 0.000 1.908 78 A HA 0.103 4.423 4.320 0.000 0.000 0.218 78 A C 2.503 179.705 177.584 -0.636 0.000 1.181 78 A CA 2.262 54.234 52.037 -0.109 0.000 0.627 78 A CB -1.031 18.063 19.000 0.157 0.000 0.818 78 A HN 1.089 nan 8.150 nan 0.000 0.445 79 A N -0.661 121.624 122.820 -0.891 0.000 1.902 79 A HA 0.010 4.330 4.320 0.000 0.000 0.217 79 A C 2.233 179.501 177.584 -0.525 0.000 1.181 79 A CA 1.791 53.112 52.037 -1.194 0.000 0.623 79 A CB -0.884 17.758 19.000 -0.597 0.000 0.818 79 A HN 0.400 nan 8.150 nan 0.000 0.443 80 V N 0.186 119.940 119.914 -0.266 0.000 2.358 80 V HA -0.255 3.865 4.120 0.000 0.000 0.246 80 V C 2.551 178.594 176.094 -0.085 0.000 1.047 80 V CA 1.820 64.047 62.300 -0.122 0.000 1.035 80 V CB -0.857 30.937 31.823 -0.049 0.000 0.658 80 V HN 0.569 nan 8.190 nan 0.000 0.452 81 L N -0.045 121.141 121.223 -0.062 0.000 1.978 81 L HA -0.293 4.047 4.340 0.000 0.000 0.218 81 L C 2.683 179.506 176.870 -0.080 0.000 1.075 81 L CA 2.134 56.955 54.840 -0.031 0.000 0.767 81 L CB -0.731 41.333 42.059 0.009 0.000 0.890 81 L HN 0.299 nan 8.230 nan 0.000 0.434 82 K N 0.403 120.695 120.400 -0.181 0.000 2.059 82 K HA -0.248 4.072 4.320 0.000 0.000 0.212 82 K C 2.070 178.634 176.600 -0.060 0.000 1.050 82 K CA 1.758 57.980 56.287 -0.108 0.000 0.927 82 K CB -0.374 32.025 32.500 -0.168 0.000 0.714 82 K HN 0.343 nan 8.250 nan 0.000 0.447 83 Q N -0.339 119.407 119.800 -0.089 0.000 2.135 83 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 83 Q C 1.915 177.904 176.000 -0.018 0.000 0.981 83 Q CA 1.817 57.596 55.803 -0.040 0.000 0.856 83 Q CB -0.207 28.505 28.738 -0.043 0.000 0.902 83 Q HN 0.559 nan 8.270 nan 0.000 0.425 84 S N 0.122 115.811 115.700 -0.019 0.000 2.515 84 S HA -0.076 4.394 4.470 0.000 0.000 0.231 84 S C 1.302 175.900 174.600 -0.003 0.000 0.987 84 S CA 0.514 58.711 58.200 -0.005 0.000 0.936 84 S CB -0.019 63.183 63.200 0.003 0.000 0.766 84 S HN 0.329 nan 8.310 nan 0.000 0.528 85 E N 1.168 121.367 120.200 -0.001 0.000 2.418 85 E HA -0.049 4.301 4.350 0.000 0.000 0.197 85 E C 1.833 178.438 176.600 0.008 0.000 1.026 85 E CA 1.341 57.745 56.400 0.006 0.000 0.862 85 E CB -0.081 29.629 29.700 0.017 0.000 0.799 85 E HN 0.945 nan 8.360 nan 0.000 0.518 86 T N -2.742 111.817 114.554 0.007 0.000 3.058 86 T HA 0.021 4.371 4.350 0.000 0.000 0.247 86 T C 1.012 175.715 174.700 0.005 0.000 0.987 86 T CA -0.359 61.746 62.100 0.008 0.000 1.062 86 T CB 0.036 68.911 68.868 0.012 0.000 1.048 86 T HN -0.101 nan 8.240 nan 0.000 0.468 87 Q N 1.942 121.744 119.800 0.004 0.000 2.664 87 Q HA 0.303 4.643 4.340 0.000 0.000 0.223 87 Q C 0.738 176.740 176.000 0.003 0.000 1.298 87 Q CA -0.317 55.487 55.803 0.003 0.000 0.965 87 Q CB 0.615 29.354 28.738 0.002 0.000 1.510 87 Q HN 0.435 nan 8.270 nan 0.000 0.567 88 K N 0.923 121.325 120.400 0.002 0.000 2.209 88 K HA -0.180 4.140 4.320 0.000 0.000 0.204 88 K C 1.153 177.754 176.600 0.001 0.000 1.048 88 K CA 1.142 57.429 56.287 0.000 0.000 0.940 88 K CB 0.255 32.754 32.500 -0.001 0.000 0.729 88 K HN 0.524 nan 8.250 nan 0.000 0.451 89 Q N 0.452 120.254 119.800 0.003 0.000 2.360 89 Q HA 0.039 4.379 4.340 0.000 0.000 0.202 89 Q C 1.634 177.639 176.000 0.010 0.000 0.915 89 Q CA -0.227 55.579 55.803 0.006 0.000 0.943 89 Q CB 0.224 28.964 28.738 0.004 0.000 1.064 89 Q HN 0.110 nan 8.270 nan 0.000 0.511 90 L N 0.601 121.830 121.223 0.010 0.000 2.013 90 L HA -0.231 4.109 4.340 0.000 0.000 0.212 90 L C 1.727 178.610 176.870 0.022 0.000 1.073 90 L CA 1.859 56.706 54.840 0.012 0.000 0.753 90 L CB -0.378 41.686 42.059 0.009 0.000 0.890 90 L HN 0.287 nan 8.230 nan 0.000 0.432 91 L N -0.442 120.803 121.223 0.037 0.000 2.265 91 L HA -0.182 4.158 4.340 0.000 0.000 0.215 91 L C 1.707 178.608 176.870 0.051 0.000 1.117 91 L CA 0.939 55.819 54.840 0.067 0.000 0.782 91 L CB -0.708 41.413 42.059 0.103 0.000 0.914 91 L HN 0.445 nan 8.230 nan 0.000 0.441 92 N N -0.153 118.565 118.700 0.031 0.000 2.398 92 N HA -0.065 4.675 4.740 0.000 0.000 0.188 92 N C 0.706 176.221 175.510 0.008 0.000 1.122 92 N CA 0.111 53.172 53.050 0.019 0.000 0.866 92 N CB 0.231 38.727 38.487 0.015 0.000 0.970 92 N HN 0.453 nan 8.380 nan 0.000 0.462 93 Q N 2.777 122.581 119.800 0.006 0.000 2.271 93 Q HA 0.100 4.440 4.340 0.000 0.000 0.273 93 Q C -2.416 173.578 176.000 -0.009 0.000 1.051 93 Q CA -1.423 54.380 55.803 -0.001 0.000 0.901 93 Q CB 0.794 29.532 28.738 0.000 0.000 1.174 93 Q HN 0.029 nan 8.270 nan 0.000 0.385 94 P HA 0.052 nan 4.420 nan 0.000 0.276 94 P C -1.116 176.173 177.300 -0.019 0.000 1.230 94 P CA -0.059 63.028 63.100 -0.020 0.000 0.776 94 P CB 0.964 32.655 31.700 -0.015 0.000 0.888 95 V N 3.227 123.124 119.914 -0.028 0.000 2.487 95 V HA 0.225 4.345 4.120 0.000 0.000 0.298 95 V C 0.547 176.627 176.094 -0.022 0.000 1.028 95 V CA -0.855 61.431 62.300 -0.023 0.000 0.860 95 V CB 1.534 33.341 31.823 -0.027 0.000 0.991 95 V HN 0.543 nan 8.190 nan 0.000 0.427 96 E N 4.123 124.315 120.200 -0.012 0.000 2.415 96 E HA 0.107 4.457 4.350 0.000 0.000 0.263 96 E C -0.889 175.708 176.600 -0.005 0.000 0.995 96 E CA -0.339 56.058 56.400 -0.006 0.000 0.915 96 E CB 0.574 30.273 29.700 -0.003 0.000 0.951 96 E HN 0.412 nan 8.360 nan 0.000 0.449 97 I N 5.284 125.855 120.570 0.003 0.000 2.307 97 I HA 0.209 4.379 4.170 0.000 0.000 0.289 97 I C 0.163 176.284 176.117 0.007 0.000 1.021 97 I CA -0.256 61.048 61.300 0.006 0.000 1.224 97 I CB 0.701 38.714 38.000 0.021 0.000 1.376 97 I HN 0.368 nan 8.210 nan 0.000 0.470 98 K N 7.327 127.729 120.400 0.002 0.000 2.110 98 K HA 0.386 4.706 4.320 0.000 0.000 0.263 98 K C -1.632 174.967 176.600 -0.001 0.000 0.975 98 K CA -1.463 54.825 56.287 0.001 0.000 0.895 98 K CB 1.223 33.723 32.500 0.001 0.000 1.060 98 K HN 0.137 nan 8.250 nan 0.000 0.448 99 P HA -0.241 nan 4.420 nan 0.000 0.216 99 P C 0.719 178.018 177.300 -0.002 0.000 1.150 99 P CA 1.292 64.390 63.100 -0.004 0.000 0.843 99 P CB 0.147 31.844 31.700 -0.004 0.000 0.787 100 A N -0.780 122.040 122.820 -0.000 0.000 2.168 100 A HA -0.132 4.188 4.320 0.000 0.000 0.215 100 A C 1.772 179.357 177.584 0.003 0.000 1.152 100 A CA 1.333 53.370 52.037 0.002 0.000 0.716 100 A CB -0.923 18.078 19.000 0.002 0.000 0.794 100 A HN 0.080 nan 8.150 nan 0.000 0.465 101 D N -0.224 120.177 120.400 0.001 0.000 2.277 101 D HA 0.055 4.695 4.640 0.000 0.000 0.208 101 D C 0.601 176.902 176.300 0.002 0.000 0.962 101 D CA 0.332 54.333 54.000 0.002 0.000 0.865 101 D CB -0.087 40.712 40.800 -0.001 0.000 0.939 101 D HN 0.366 nan 8.370 nan 0.000 0.510 102 L N 1.645 122.867 121.223 -0.001 0.000 2.410 102 L HA 0.099 4.439 4.340 0.000 0.000 0.273 102 L C 0.992 177.866 176.870 0.007 0.000 1.152 102 L CA -0.362 54.477 54.840 -0.003 0.000 0.855 102 L CB 1.051 43.105 42.059 -0.010 0.000 1.129 102 L HN -0.141 nan 8.230 nan 0.000 0.463 103 V N 0.628 120.550 119.914 0.014 0.000 6.168 103 V HA 0.363 4.483 4.120 0.000 0.000 0.275 103 V C 1.024 177.144 176.094 0.044 0.000 1.598 103 V CA -0.082 62.236 62.300 0.029 0.000 0.646 103 V CB 0.660 32.504 31.823 0.036 0.000 1.463 103 V HN 0.812 nan 8.190 nan 0.000 0.394 104 N N -0.822 117.921 118.700 0.073 0.000 2.446 104 N HA 0.012 4.752 4.740 0.000 0.000 0.179 104 N C -0.071 175.547 175.510 0.180 0.000 1.054 104 N CA 0.878 53.988 53.050 0.099 0.000 0.905 104 N CB 0.182 38.723 38.487 0.090 0.000 0.973 104 N HN 0.873 nan 8.380 nan 0.000 0.448 105 Y N 0.771 121.080 120.300 0.016 0.000 2.325 105 Y HA 0.321 4.871 4.550 0.000 0.000 0.336 105 Y C -1.542 174.371 175.900 0.021 0.000 1.130 105 Y CA -0.936 57.177 58.100 0.021 0.000 1.264 105 Y CB 0.544 39.021 38.460 0.029 0.000 1.128 105 Y HN -0.038 nan 8.280 nan 0.000 0.469 106 N N 7.701 126.175 118.700 -0.378 0.000 2.723 106 N HA 0.158 4.898 4.740 0.000 0.000 0.290 106 N C -2.579 172.719 175.510 -0.354 0.000 1.882 106 N CA -1.256 51.618 53.050 -0.293 0.000 0.851 106 N CB 1.202 39.611 38.487 -0.131 0.000 1.234 106 N HN 0.457 nan 8.380 nan 0.000 0.491 107 P HA -0.100 nan 4.420 nan 0.000 0.216 107 P C 1.233 178.361 177.300 -0.286 0.000 1.150 107 P CA 0.983 63.846 63.100 -0.395 0.000 0.843 107 P CB 0.615 32.094 31.700 -0.368 0.000 0.787 108 I N -0.746 119.668 120.570 -0.260 0.000 2.810 108 I HA 0.080 4.250 4.170 0.000 0.000 0.262 108 I C 2.523 178.614 176.117 -0.044 0.000 1.131 108 I CA 0.722 61.907 61.300 -0.192 0.000 1.453 108 I CB -2.022 35.848 38.000 -0.216 0.000 1.161 108 I HN -0.126 nan 8.210 nan 0.000 0.444 109 A N 1.673 124.459 122.820 -0.056 0.000 1.969 109 A HA -0.199 4.121 4.320 0.000 0.000 0.218 109 A C 2.141 179.719 177.584 -0.009 0.000 1.169 109 A CA 1.613 53.650 52.037 0.000 0.000 0.635 109 A CB -0.781 18.200 19.000 -0.031 0.000 0.810 109 A HN 0.646 nan 8.150 nan 0.000 0.445 110 E N 0.344 120.503 120.200 -0.068 0.000 2.265 110 E HA -0.201 4.149 4.350 0.000 0.000 0.196 110 E C 1.493 178.029 176.600 -0.106 0.000 0.996 110 E CA 1.306 57.660 56.400 -0.077 0.000 0.832 110 E CB -0.284 29.360 29.700 -0.093 0.000 0.756 110 E HN 0.604 nan 8.360 nan 0.000 0.491 111 K N -0.122 120.185 120.400 -0.155 0.000 2.366 111 K HA -0.010 4.310 4.320 0.000 0.000 0.198 111 K C 0.816 177.101 176.600 -0.526 0.000 1.044 111 K CA 0.734 56.823 56.287 -0.331 0.000 0.973 111 K CB 0.122 32.368 32.500 -0.423 0.000 0.767 111 K HN 0.375 nan 8.250 nan 0.000 0.475 112 H N -0.239 118.792 119.070 -0.064 0.000 2.567 112 H HA 0.150 4.706 4.556 0.000 0.000 0.267 112 H C -0.278 175.026 175.328 -0.041 0.000 1.148 112 H CA -0.319 55.699 56.048 -0.050 0.000 1.031 112 H CB 0.432 30.163 29.762 -0.052 0.000 1.691 112 H HN -0.157 nan 8.280 nan 0.000 0.588 113 V N 2.606 122.531 119.914 0.019 0.000 2.673 113 V HA -0.122 3.998 4.120 0.000 0.000 0.303 113 V C 1.044 177.142 176.094 0.006 0.000 1.046 113 V CA 0.217 62.521 62.300 0.007 0.000 1.126 113 V CB 0.269 32.083 31.823 -0.015 0.000 0.934 113 V HN 0.648 nan 8.190 nan 0.000 0.487 114 N N 2.110 120.816 118.700 0.009 0.000 2.708 114 N HA -0.161 4.579 4.740 0.000 0.000 0.251 114 N C 0.254 175.774 175.510 0.016 0.000 1.123 114 N CA 1.318 54.373 53.050 0.007 0.000 0.739 114 N CB -0.955 37.532 38.487 -0.000 0.000 1.113 114 N HN 0.991 nan 8.380 nan 0.000 0.561 115 G N -1.285 107.534 108.800 0.033 0.000 3.243 115 G HA2 0.771 4.731 3.960 0.000 0.000 0.248 115 G HA3 0.771 4.731 3.960 0.000 0.000 0.248 115 G C -0.604 174.318 174.900 0.037 0.000 1.267 115 G CA 0.357 45.485 45.100 0.047 0.000 0.906 115 G HN 0.294 nan 8.290 nan 0.000 0.592 116 T N -2.348 112.223 114.554 0.028 0.000 2.909 116 T HA 0.726 5.076 4.350 0.000 0.000 0.299 116 T C -0.498 174.153 174.700 -0.083 0.000 1.073 116 T CA -0.643 61.448 62.100 -0.015 0.000 0.999 116 T CB 1.865 70.722 68.868 -0.018 0.000 1.098 116 T HN 0.453 nan 8.240 nan 0.000 0.477 117 M N 2.188 121.714 119.600 -0.124 0.000 2.602 117 M HA 0.521 5.001 4.480 0.000 0.000 0.312 117 M C 0.461 176.691 176.300 -0.117 0.000 1.181 117 M CA -0.916 54.260 55.300 -0.207 0.000 0.910 117 M CB 2.630 35.066 32.600 -0.273 0.000 1.723 117 M HN 0.937 nan 8.290 nan 0.000 0.459 118 T N -1.273 113.219 114.554 -0.103 0.000 2.849 118 T HA 0.390 4.740 4.350 0.000 0.000 0.284 118 T C 0.987 175.660 174.700 -0.044 0.000 1.004 118 T CA -0.742 61.328 62.100 -0.050 0.000 1.021 118 T CB 0.718 69.574 68.868 -0.020 0.000 1.013 118 T HN 0.649 nan 8.240 nan 0.000 0.527 119 L N 0.970 122.183 121.223 -0.016 0.000 2.191 119 L HA -0.027 4.313 4.340 0.000 0.000 0.212 119 L C 3.081 179.956 176.870 0.008 0.000 1.103 119 L CA 1.436 56.269 54.840 -0.011 0.000 0.769 119 L CB -0.912 41.151 42.059 0.006 0.000 0.908 119 L HN 0.966 nan 8.230 nan 0.000 0.438 120 A N -0.059 122.808 122.820 0.078 0.000 1.873 120 A HA -0.215 4.105 4.320 0.000 0.000 0.215 120 A C 2.174 179.773 177.584 0.026 0.000 1.186 120 A CA 1.608 53.768 52.037 0.206 0.000 0.616 120 A CB -0.376 18.790 19.000 0.276 0.000 0.823 120 A HN 0.436 nan 8.150 nan 0.000 0.442 121 E N -0.280 119.905 120.200 -0.026 0.000 2.150 121 E HA -0.098 4.252 4.350 0.000 0.000 0.193 121 E C 1.933 178.432 176.600 -0.169 0.000 0.985 121 E CA 0.904 57.248 56.400 -0.093 0.000 0.814 121 E CB -0.238 29.386 29.700 -0.128 0.000 0.752 121 E HN 0.614 nan 8.360 nan 0.000 0.466 122 L N 0.561 121.688 121.223 -0.161 0.000 2.056 122 L HA -0.157 4.183 4.340 0.000 0.000 0.207 122 L C 2.499 179.228 176.870 -0.236 0.000 1.078 122 L CA 0.860 55.604 54.840 -0.160 0.000 0.749 122 L CB -0.236 41.756 42.059 -0.111 0.000 0.901 122 L HN 0.052 nan 8.230 nan 0.000 0.433 123 S N 0.069 115.555 115.700 -0.358 0.000 2.356 123 S HA -0.177 4.293 4.470 0.000 0.000 0.223 123 S C 2.220 176.301 174.600 -0.864 0.000 1.032 123 S CA 1.186 59.029 58.200 -0.594 0.000 1.005 123 S CB -0.385 62.346 63.200 -0.783 0.000 0.867 123 S HN 0.488 nan 8.310 nan 0.000 0.449 124 A N 1.755 123.946 122.820 -1.047 0.000 1.883 124 A HA 0.018 4.338 4.320 0.000 0.000 0.217 124 A C 2.375 179.794 177.584 -0.275 0.000 1.186 124 A CA 1.879 53.434 52.037 -0.803 0.000 0.624 124 A CB -1.166 17.582 19.000 -0.421 0.000 0.822 124 A HN 0.534 nan 8.150 nan 0.000 0.444 125 A N -0.399 122.319 122.820 -0.170 0.000 1.930 125 A HA 0.209 4.529 4.320 0.000 0.000 0.217 125 A C 2.492 180.089 177.584 0.022 0.000 1.175 125 A CA 1.996 54.027 52.037 -0.009 0.000 0.627 125 A CB -0.939 18.016 19.000 -0.074 0.000 0.815 125 A HN 1.030 nan 8.150 nan 0.000 0.443 126 A N -0.245 122.531 122.820 -0.074 0.000 1.873 126 A HA 0.004 4.324 4.320 0.000 0.000 0.215 126 A C 2.170 179.750 177.584 -0.007 0.000 1.186 126 A CA 1.501 53.521 52.037 -0.028 0.000 0.616 126 A CB -0.562 18.400 19.000 -0.062 0.000 0.823 126 A HN 0.455 nan 8.150 nan 0.000 0.442 127 L N -1.324 119.852 121.223 -0.079 0.000 2.095 127 L HA -0.147 4.193 4.340 0.000 0.000 0.204 127 L C 2.771 179.639 176.870 -0.002 0.000 1.080 127 L CA 1.311 56.132 54.840 -0.030 0.000 0.759 127 L CB -0.406 41.621 42.059 -0.054 0.000 0.914 127 L HN 0.444 nan 8.230 nan 0.000 0.439 128 Q N -1.666 118.124 119.800 -0.016 0.000 2.339 128 Q HA -0.021 4.319 4.340 0.000 0.000 0.205 128 Q C 0.963 176.800 176.000 -0.272 0.000 0.925 128 Q CA 0.853 56.598 55.803 -0.097 0.000 0.898 128 Q CB 0.428 29.128 28.738 -0.062 0.000 1.013 128 Q HN 0.481 nan 8.270 nan 0.000 0.504 129 Y N -1.240 119.078 120.300 0.030 0.000 2.500 129 Y HA 0.252 4.802 4.550 0.000 0.000 0.246 129 Y C 0.637 176.630 175.900 0.155 0.000 1.146 129 Y CA -0.251 57.895 58.100 0.076 0.000 1.230 129 Y CB 1.200 39.677 38.460 0.029 0.000 1.214 129 Y HN -0.175 nan 8.280 nan 0.000 0.526 130 S N 1.574 117.404 115.700 0.217 0.000 3.641 130 S HA -0.218 4.252 4.470 0.000 0.000 0.346 130 S C -0.204 174.564 174.600 0.279 0.000 1.074 130 S CA 0.598 58.927 58.200 0.216 0.000 1.026 130 S CB -1.248 62.070 63.200 0.197 0.000 0.908 130 S HN 0.571 nan 8.310 nan 0.000 0.479 131 D N 0.730 121.234 120.400 0.173 0.000 2.371 131 D HA 0.177 4.818 4.640 0.000 0.000 0.256 131 D C 1.201 177.548 176.300 0.080 0.000 1.193 131 D CA -0.245 53.800 54.000 0.075 0.000 0.881 131 D CB 0.449 41.239 40.800 -0.016 0.000 1.143 131 D HN 0.361 nan 8.370 nan 0.000 0.473 132 N N 2.074 120.838 118.700 0.107 0.000 2.300 132 N HA -0.090 4.650 4.740 0.000 0.000 0.179 132 N C 1.501 177.037 175.510 0.043 0.000 1.016 132 N CA 0.761 53.866 53.050 0.091 0.000 0.876 132 N CB -0.006 38.555 38.487 0.124 0.000 0.979 132 N HN 0.420 nan 8.380 nan 0.000 0.432 133 T N 0.813 115.377 114.554 0.016 0.000 2.777 133 T HA -0.013 4.337 4.350 0.000 0.000 0.266 133 T C 1.968 176.664 174.700 -0.007 0.000 1.040 133 T CA 1.212 63.312 62.100 0.000 0.000 1.141 133 T CB -0.278 68.580 68.868 -0.016 0.000 0.868 133 T HN 0.293 nan 8.240 nan 0.000 0.444 134 A N 1.694 124.504 122.820 -0.018 0.000 1.883 134 A HA -0.161 4.159 4.320 0.000 0.000 0.217 134 A C 2.263 179.834 177.584 -0.021 0.000 1.186 134 A CA 2.189 54.206 52.037 -0.034 0.000 0.624 134 A CB -0.730 18.241 19.000 -0.049 0.000 0.822 134 A HN 0.460 nan 8.150 nan 0.000 0.444 135 M N 0.467 120.069 119.600 0.003 0.000 2.117 135 M HA -0.126 4.354 4.480 0.000 0.000 0.262 135 M C 1.376 177.688 176.300 0.019 0.000 1.065 135 M CA 2.121 57.431 55.300 0.017 0.000 1.114 135 M CB -0.826 31.800 32.600 0.044 0.000 1.361 135 M HN 0.374 nan 8.290 nan 0.000 0.408 136 N N 0.480 119.192 118.700 0.020 0.000 2.149 136 N HA -0.149 4.591 4.740 0.000 0.000 0.188 136 N C 1.504 177.020 175.510 0.009 0.000 1.019 136 N CA 1.197 54.258 53.050 0.019 0.000 0.857 136 N CB -0.369 38.129 38.487 0.018 0.000 0.997 136 N HN 0.391 nan 8.380 nan 0.000 0.426 137 K N 0.924 121.323 120.400 -0.002 0.000 2.057 137 K HA -0.020 4.300 4.320 0.000 0.000 0.207 137 K C 2.148 178.742 176.600 -0.009 0.000 1.049 137 K CA 0.596 56.878 56.287 -0.009 0.000 0.931 137 K CB -0.630 31.857 32.500 -0.022 0.000 0.714 137 K HN 0.286 nan 8.250 nan 0.000 0.440 138 L N 0.516 121.732 121.223 -0.012 0.000 2.046 138 L HA -0.141 4.199 4.340 0.000 0.000 0.208 138 L C 2.493 179.367 176.870 0.006 0.000 1.077 138 L CA 1.040 55.873 54.840 -0.012 0.000 0.747 138 L CB -0.576 41.472 42.059 -0.018 0.000 0.896 138 L HN 0.053 nan 8.230 nan 0.000 0.432 139 I N 0.299 120.882 120.570 0.022 0.000 2.208 139 I HA -0.302 3.868 4.170 0.000 0.000 0.245 139 I C 2.847 178.980 176.117 0.027 0.000 1.097 139 I CA 1.288 62.610 61.300 0.036 0.000 1.363 139 I CB -0.522 37.506 38.000 0.047 0.000 1.051 139 I HN 0.211 nan 8.210 nan 0.000 0.413 140 A N 0.208 123.038 122.820 0.018 0.000 1.933 140 A HA -0.284 4.036 4.320 0.000 0.000 0.218 140 A C 2.248 179.838 177.584 0.011 0.000 1.175 140 A CA 1.966 54.011 52.037 0.014 0.000 0.628 140 A CB -0.596 18.410 19.000 0.009 0.000 0.814 140 A HN 0.456 nan 8.150 nan 0.000 0.444 141 Q N -0.070 119.733 119.800 0.005 0.000 2.224 141 Q HA 0.022 4.362 4.340 0.000 0.000 0.203 141 Q C 1.391 177.393 176.000 0.002 0.000 0.970 141 Q CA 1.444 57.246 55.803 -0.001 0.000 0.865 141 Q CB -0.462 28.270 28.738 -0.010 0.000 0.922 141 Q HN 0.629 nan 8.270 nan 0.000 0.445 142 L N -1.281 119.948 121.223 0.009 0.000 2.592 142 L HA 0.357 4.697 4.340 0.000 0.000 0.227 142 L C 1.019 177.908 176.870 0.032 0.000 1.127 142 L CA 0.312 55.163 54.840 0.018 0.000 0.884 142 L CB 0.088 42.161 42.059 0.023 0.000 1.065 142 L HN 0.418 nan 8.230 nan 0.000 0.457 143 G N -0.171 108.645 108.800 0.028 0.000 2.132 143 G HA2 0.000 3.960 3.960 0.000 0.000 0.228 143 G HA3 0.000 3.960 3.960 0.000 0.000 0.228 143 G C 0.527 175.448 174.900 0.036 0.000 1.000 143 G CA -0.027 45.091 45.100 0.029 0.000 0.693 143 G HN 0.857 nan 8.290 nan 0.000 0.515 144 G N -1.759 107.065 108.800 0.040 0.000 2.525 144 G HA2 0.284 4.244 3.960 0.000 0.000 0.685 144 G HA3 0.284 4.244 3.960 0.000 0.000 0.685 144 G C -1.171 173.768 174.900 0.064 0.000 1.290 144 G CA 0.147 45.274 45.100 0.045 0.000 0.915 144 G HN 0.488 nan 8.290 nan 0.000 0.548 145 P HA -0.016 nan 4.420 nan 0.000 0.218 145 P C 2.049 179.416 177.300 0.112 0.000 1.148 145 P CA 2.162 65.315 63.100 0.089 0.000 0.822 145 P CB -0.115 31.619 31.700 0.058 0.000 0.784 146 G N -0.356 108.495 108.800 0.085 0.000 2.462 146 G HA2 -0.212 3.749 3.960 0.000 0.000 0.220 146 G HA3 -0.212 3.749 3.960 0.000 0.000 0.220 146 G C 1.696 176.660 174.900 0.106 0.000 1.121 146 G CA 0.909 46.063 45.100 0.089 0.000 0.758 146 G HN 0.386 nan 8.290 nan 0.000 0.559 147 G N 0.091 108.951 108.800 0.099 0.000 2.430 147 G HA2 -0.004 3.956 3.960 0.000 0.000 0.216 147 G HA3 -0.004 3.956 3.960 0.000 0.000 0.216 147 G C 1.689 176.668 174.900 0.131 0.000 1.146 147 G CA 0.980 46.138 45.100 0.097 0.000 0.793 147 G HN 0.308 nan 8.290 nan 0.000 0.537 148 V N 1.138 121.146 119.914 0.157 0.000 2.379 148 V HA -0.139 3.981 4.120 0.000 0.000 0.245 148 V C 3.091 179.333 176.094 0.246 0.000 1.044 148 V CA 2.244 64.665 62.300 0.202 0.000 1.036 148 V CB -0.891 31.083 31.823 0.253 0.000 0.664 148 V HN 0.341 nan 8.190 nan 0.000 0.453 149 T N 0.588 115.329 114.554 0.313 0.000 2.833 149 T HA -0.116 4.234 4.350 0.000 0.000 0.269 149 T C 2.103 176.907 174.700 0.172 0.000 1.054 149 T CA 1.425 63.729 62.100 0.341 0.000 1.135 149 T CB -0.410 68.627 68.868 0.281 0.000 0.869 149 T HN 0.555 nan 8.240 nan 0.000 0.466 150 A N 1.361 124.268 122.820 0.145 0.000 1.908 150 A HA -0.103 4.218 4.320 0.000 0.000 0.218 150 A C 1.988 179.637 177.584 0.109 0.000 1.181 150 A CA 1.538 53.641 52.037 0.110 0.000 0.627 150 A CB -1.011 18.055 19.000 0.110 0.000 0.818 150 A HN 0.479 nan 8.150 nan 0.000 0.445 151 F N 1.019 120.960 119.950 -0.016 0.000 2.102 151 F HA -0.067 4.460 4.527 0.000 0.000 0.298 151 F C 2.550 178.297 175.800 -0.089 0.000 1.105 151 F CA 1.075 59.044 58.000 -0.051 0.000 1.239 151 F CB -0.736 38.227 39.000 -0.062 0.000 0.991 151 F HN 0.265 nan 8.300 nan 0.000 0.474 152 A N 1.214 123.846 122.820 -0.313 0.000 1.884 152 A HA -0.255 4.066 4.320 0.000 0.000 0.219 152 A C 2.361 179.800 177.584 -0.242 0.000 1.197 152 A CA 2.028 53.833 52.037 -0.387 0.000 0.637 152 A CB -0.752 18.061 19.000 -0.312 0.000 0.827 152 A HN 0.388 nan 8.150 nan 0.000 0.450 153 R N -0.512 119.925 120.500 -0.105 0.000 2.096 153 R HA -0.087 4.253 4.340 0.000 0.000 0.235 153 R C 2.367 178.608 176.300 -0.099 0.000 1.127 153 R CA 1.423 57.487 56.100 -0.060 0.000 0.968 153 R CB -1.307 28.994 30.300 0.002 0.000 0.861 153 R HN 0.560 nan 8.270 nan 0.000 0.440 154 A N 1.721 124.463 122.820 -0.130 0.000 2.019 154 A HA -0.093 4.227 4.320 0.000 0.000 0.219 154 A C 2.016 179.489 177.584 -0.186 0.000 1.164 154 A CA 1.305 53.274 52.037 -0.114 0.000 0.644 154 A CB -0.503 18.472 19.000 -0.043 0.000 0.805 154 A HN 0.474 nan 8.150 nan 0.000 0.449 155 I N -5.499 114.871 120.570 -0.334 0.000 3.904 155 I HA 0.538 4.708 4.170 0.000 0.000 0.333 155 I C 1.041 177.051 176.117 -0.178 0.000 1.361 155 I CA 0.540 61.664 61.300 -0.293 0.000 1.116 155 I CB 0.068 37.779 38.000 -0.483 0.000 1.028 155 I HN 0.293 nan 8.210 nan 0.000 0.398 156 G N 1.392 110.113 108.800 -0.132 0.000 2.175 156 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 156 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 156 G C -0.063 174.803 174.900 -0.057 0.000 0.982 156 G CA 0.283 45.338 45.100 -0.075 0.000 0.641 156 G HN 0.569 nan 8.290 nan 0.000 0.527 157 D N 1.019 121.370 120.400 -0.082 0.000 2.336 157 D HA 0.379 5.019 4.640 0.000 0.000 0.249 157 D C 1.067 177.378 176.300 0.019 0.000 1.213 157 D CA -0.060 53.923 54.000 -0.028 0.000 0.870 157 D CB 0.423 41.190 40.800 -0.054 0.000 1.076 157 D HN 0.513 nan 8.370 nan 0.000 0.483 158 E N 1.673 121.896 120.200 0.039 0.000 2.476 158 E HA 0.064 4.414 4.350 0.000 0.000 0.196 158 E C 0.704 177.349 176.600 0.074 0.000 1.029 158 E CA 0.080 56.509 56.400 0.049 0.000 0.896 158 E CB 0.794 30.511 29.700 0.028 0.000 1.012 158 E HN 0.381 nan 8.360 nan 0.000 0.475 159 T N 0.208 114.826 114.554 0.107 0.000 3.056 159 T HA 0.059 4.409 4.350 0.000 0.000 0.241 159 T C 0.262 175.051 174.700 0.149 0.000 1.006 159 T CA -0.353 61.812 62.100 0.109 0.000 1.115 159 T CB -0.004 68.928 68.868 0.105 0.000 0.939 159 T HN 0.115 nan 8.240 nan 0.000 0.462 160 F N 5.429 125.401 119.950 0.038 0.000 2.623 160 F HA 0.190 4.717 4.527 0.000 0.000 0.383 160 F C 0.526 176.348 175.800 0.036 0.000 1.077 160 F CA -0.481 57.547 58.000 0.047 0.000 1.268 160 F CB 0.350 39.380 39.000 0.051 0.000 1.053 160 F HN 0.046 nan 8.300 nan 0.000 0.571 161 R N 6.300 126.530 120.500 -0.449 0.000 2.538 161 R HA 0.685 5.025 4.340 0.000 0.000 0.292 161 R C -2.306 173.656 176.300 -0.562 0.000 1.008 161 R CA -1.209 54.712 56.100 -0.299 0.000 0.896 161 R CB 1.548 31.777 30.300 -0.119 0.000 1.187 161 R HN 0.660 nan 8.270 nan 0.000 0.440 162 L N 2.315 123.346 121.223 -0.320 0.000 2.322 162 L HA 0.443 4.783 4.340 0.000 0.000 0.281 162 L C -0.421 176.422 176.870 -0.046 0.000 1.014 162 L CA 0.131 54.855 54.840 -0.193 0.000 0.815 162 L CB 1.794 43.880 42.059 0.045 0.000 1.247 162 L HN 0.831 nan 8.230 nan 0.000 0.421 163 D N 3.010 123.379 120.400 -0.052 0.000 2.415 163 D HA 0.192 4.832 4.640 0.000 0.000 0.269 163 D C 0.212 176.507 176.300 -0.008 0.000 1.099 163 D CA 0.175 54.160 54.000 -0.026 0.000 0.865 163 D CB 1.119 41.893 40.800 -0.043 0.000 1.359 163 D HN 0.438 nan 8.370 nan 0.000 0.506 164 R N 0.465 120.960 120.500 -0.009 0.000 2.912 164 R HA 0.445 4.785 4.340 0.000 0.000 0.262 164 R C 0.073 176.383 176.300 0.016 0.000 1.057 164 R CA -0.506 55.595 56.100 0.003 0.000 0.981 164 R CB 1.915 32.212 30.300 -0.005 0.000 1.201 164 R HN -0.047 nan 8.270 nan 0.000 0.484 165 T N -1.823 112.743 114.554 0.020 0.000 2.880 165 T HA 0.320 4.670 4.350 0.000 0.000 0.279 165 T C 0.066 174.783 174.700 0.028 0.000 0.990 165 T CA -0.934 61.183 62.100 0.028 0.000 0.938 165 T CB 0.806 69.690 68.868 0.026 0.000 1.206 165 T HN 0.219 nan 8.240 nan 0.000 0.573 166 E N 2.157 122.378 120.200 0.035 0.000 2.331 166 E HA 0.243 4.593 4.350 0.000 0.000 0.272 166 E C -1.605 175.016 176.600 0.035 0.000 1.036 166 E CA -2.228 54.196 56.400 0.040 0.000 0.864 166 E CB 1.329 31.059 29.700 0.051 0.000 1.035 166 E HN 0.511 nan 8.360 nan 0.000 0.408 167 P HA 0.011 nan 4.420 nan 0.000 0.267 167 P C 0.942 178.258 177.300 0.027 0.000 1.289 167 P CA 0.427 63.550 63.100 0.038 0.000 0.866 167 P CB 0.213 31.939 31.700 0.043 0.000 1.309 168 T N -0.905 113.662 114.554 0.021 0.000 3.007 168 T HA -0.133 4.217 4.350 0.000 0.000 0.270 168 T C 1.692 176.397 174.700 0.008 0.000 1.107 168 T CA 0.938 63.046 62.100 0.014 0.000 1.118 168 T CB -1.310 67.564 68.868 0.011 0.000 0.889 168 T HN 0.080 nan 8.240 nan 0.000 0.506 169 L N -0.297 120.931 121.223 0.007 0.000 2.549 169 L HA 0.281 4.621 4.340 0.000 0.000 0.229 169 L C 1.393 178.258 176.870 -0.009 0.000 1.158 169 L CA 1.124 55.959 54.840 -0.007 0.000 0.842 169 L CB -1.024 41.032 42.059 -0.005 0.000 0.952 169 L HN 0.076 nan 8.230 nan 0.000 0.452 170 N N -0.081 118.623 118.700 0.007 0.000 2.230 170 N HA 0.011 4.751 4.740 0.000 0.000 0.202 170 N C 1.446 176.972 175.510 0.027 0.000 1.119 170 N CA 0.928 53.985 53.050 0.012 0.000 0.851 170 N CB 0.127 38.624 38.487 0.018 0.000 0.990 170 N HN 0.645 nan 8.380 nan 0.000 0.497 171 T N -1.428 113.143 114.554 0.028 0.000 2.881 171 T HA -0.027 4.323 4.350 0.000 0.000 0.270 171 T C 1.246 176.010 174.700 0.108 0.000 1.068 171 T CA 0.891 63.028 62.100 0.062 0.000 1.131 171 T CB -0.207 68.688 68.868 0.045 0.000 0.871 171 T HN 0.218 nan 8.240 nan 0.000 0.479 172 A N 0.664 123.504 122.820 0.033 0.000 2.745 172 A HA -0.128 4.192 4.320 0.000 0.000 0.296 172 A C 0.309 177.821 177.584 -0.121 0.000 1.500 172 A CA 0.571 52.606 52.037 -0.003 0.000 0.766 172 A CB -2.729 16.314 19.000 0.072 0.000 1.030 172 A HN 0.735 nan 8.150 nan 0.000 0.489 173 I N 0.609 121.082 120.570 -0.162 0.000 2.496 173 I HA 0.219 4.389 4.170 0.000 0.000 0.285 173 I C -1.725 174.126 176.117 -0.443 0.000 1.080 173 I CA -1.942 59.152 61.300 -0.344 0.000 1.404 173 I CB 0.711 38.632 38.000 -0.132 0.000 1.403 173 I HN 0.122 nan 8.210 nan 0.000 0.539 174 P HA 0.013 nan 4.420 nan 0.000 0.261 174 P C 0.819 177.951 177.300 -0.279 0.000 1.183 174 P CA 0.730 63.566 63.100 -0.441 0.000 0.761 174 P CB 0.541 31.982 31.700 -0.432 0.000 0.785 175 G N 2.349 111.008 108.800 -0.236 0.000 2.234 175 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 175 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 175 G C 0.269 175.079 174.900 -0.149 0.000 0.987 175 G CA 0.089 45.083 45.100 -0.177 0.000 0.625 175 G HN 0.636 nan 8.290 nan 0.000 0.532 176 D N 1.601 121.906 120.400 -0.157 0.000 2.371 176 D HA 0.342 4.982 4.640 0.000 0.000 0.256 176 D C -0.011 176.219 176.300 -0.118 0.000 1.193 176 D CA -1.317 52.610 54.000 -0.122 0.000 0.881 176 D CB 1.309 42.039 40.800 -0.116 0.000 1.143 176 D HN 0.240 nan 8.370 nan 0.000 0.473 177 P HA -0.023 nan 4.420 nan 0.000 0.236 177 P C 0.096 177.337 177.300 -0.098 0.000 1.177 177 P CA 0.110 63.153 63.100 -0.095 0.000 0.773 177 P CB 0.423 32.078 31.700 -0.074 0.000 0.878 178 R N 1.776 122.221 120.500 -0.091 0.000 2.570 178 R HA 0.019 4.359 4.340 0.000 0.000 0.277 178 R C 0.287 176.514 176.300 -0.121 0.000 1.039 178 R CA 0.230 56.274 56.100 -0.093 0.000 1.065 178 R CB -0.374 29.884 30.300 -0.070 0.000 0.964 178 R HN 0.139 nan 8.270 nan 0.000 0.428 179 D N 0.421 120.727 120.400 -0.157 0.000 2.723 179 D HA -0.152 4.488 4.640 0.000 0.000 0.236 179 D C -0.274 175.895 176.300 -0.218 0.000 1.138 179 D CA 1.678 55.555 54.000 -0.206 0.000 0.676 179 D CB -1.063 39.657 40.800 -0.132 0.000 1.069 179 D HN 0.739 nan 8.370 nan 0.000 0.430 180 T N -3.681 110.740 114.554 -0.222 0.000 2.930 180 T HA 0.739 5.089 4.350 0.000 0.000 0.290 180 T C 0.030 174.646 174.700 -0.141 0.000 1.052 180 T CA -0.520 61.481 62.100 -0.165 0.000 1.017 180 T CB 3.486 72.285 68.868 -0.115 0.000 1.137 180 T HN 0.044 nan 8.240 nan 0.000 0.511 181 T N 0.066 114.612 114.554 -0.013 0.000 2.681 181 T HA 0.730 5.080 4.350 0.000 0.000 0.296 181 T C -0.898 173.944 174.700 0.236 0.000 1.157 181 T CA -0.297 61.872 62.100 0.115 0.000 1.025 181 T CB 1.437 70.435 68.868 0.217 0.000 1.441 181 T HN 1.196 nan 8.240 nan 0.000 0.504 182 T N 0.308 115.013 114.554 0.252 0.000 2.925 182 T HA 0.571 4.921 4.350 0.000 0.000 0.285 182 T C -2.110 172.763 174.700 0.288 0.000 1.021 182 T CA -1.761 60.519 62.100 0.300 0.000 1.042 182 T CB 1.285 70.267 68.868 0.190 0.000 1.037 182 T HN 0.276 nan 8.240 nan 0.000 0.481 183 P HA -0.108 nan 4.420 nan 0.000 0.215 183 P C 1.684 178.994 177.300 0.017 0.000 1.153 183 P CA 0.849 63.959 63.100 0.018 0.000 0.853 183 P CB 0.065 31.734 31.700 -0.052 0.000 0.788 184 R N -0.043 120.491 120.500 0.057 0.000 2.083 184 R HA -0.149 4.191 4.340 0.000 0.000 0.237 184 R C 2.056 178.381 176.300 0.041 0.000 1.137 184 R CA 1.952 58.074 56.100 0.036 0.000 0.951 184 R CB -0.923 29.403 30.300 0.043 0.000 0.851 184 R HN 0.084 nan 8.270 nan 0.000 0.434 185 A N 0.706 123.571 122.820 0.075 0.000 1.898 185 A HA -0.190 4.130 4.320 0.000 0.000 0.216 185 A C 2.075 179.708 177.584 0.081 0.000 1.181 185 A CA 1.524 53.609 52.037 0.081 0.000 0.620 185 A CB -0.445 18.624 19.000 0.116 0.000 0.819 185 A HN 0.417 nan 8.150 nan 0.000 0.442 186 M N 0.087 119.751 119.600 0.108 0.000 2.175 186 M HA 0.073 4.553 4.480 0.000 0.000 0.264 186 M C 2.094 178.404 176.300 0.017 0.000 1.063 186 M CA 1.436 56.797 55.300 0.102 0.000 1.119 186 M CB -0.603 32.090 32.600 0.155 0.000 1.377 186 M HN 0.369 nan 8.290 nan 0.000 0.415 187 A N -0.431 122.375 122.820 -0.023 0.000 1.902 187 A HA -0.215 4.105 4.320 0.000 0.000 0.217 187 A C 2.071 179.635 177.584 -0.033 0.000 1.181 187 A CA 1.826 53.833 52.037 -0.050 0.000 0.623 187 A CB -0.749 18.213 19.000 -0.063 0.000 0.818 187 A HN 0.679 nan 8.150 nan 0.000 0.443 188 Q N -1.054 118.737 119.800 -0.015 0.000 2.050 188 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 188 Q C 2.231 178.220 176.000 -0.019 0.000 0.980 188 Q CA 1.863 57.657 55.803 -0.016 0.000 0.840 188 Q CB -0.469 28.266 28.738 -0.006 0.000 0.898 188 Q HN 0.640 nan 8.270 nan 0.000 0.424 189 T N 1.640 116.187 114.554 -0.013 0.000 2.684 189 T HA -0.155 4.195 4.350 0.000 0.000 0.267 189 T C 1.766 176.458 174.700 -0.013 0.000 1.036 189 T CA 1.112 63.196 62.100 -0.025 0.000 1.148 189 T CB -0.294 68.561 68.868 -0.022 0.000 0.863 189 T HN 0.099 nan 8.240 nan 0.000 0.436 190 L N 1.337 122.558 121.223 -0.004 0.000 2.046 190 L HA 0.023 4.363 4.340 0.000 0.000 0.208 190 L C 2.503 179.361 176.870 -0.021 0.000 1.077 190 L CA 1.680 56.519 54.840 -0.001 0.000 0.747 190 L CB -0.608 41.442 42.059 -0.015 0.000 0.896 190 L HN 0.083 nan 8.230 nan 0.000 0.432 191 R N -0.916 119.560 120.500 -0.040 0.000 2.097 191 R HA -0.202 4.138 4.340 0.000 0.000 0.236 191 R C 2.198 178.482 176.300 -0.027 0.000 1.135 191 R CA 1.929 57.999 56.100 -0.050 0.000 0.934 191 R CB -0.315 29.955 30.300 -0.050 0.000 0.846 191 R HN 0.482 nan 8.270 nan 0.000 0.431 192 Q N 0.424 120.213 119.800 -0.018 0.000 2.135 192 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 192 Q C 2.289 178.290 176.000 0.002 0.000 0.981 192 Q CA 1.439 57.238 55.803 -0.008 0.000 0.856 192 Q CB -0.245 28.482 28.738 -0.019 0.000 0.902 192 Q HN 0.448 nan 8.270 nan 0.000 0.425 193 L N -0.014 121.219 121.223 0.018 0.000 2.072 193 L HA -0.128 4.212 4.340 0.000 0.000 0.205 193 L C 2.455 179.350 176.870 0.041 0.000 1.079 193 L CA 1.729 56.602 54.840 0.055 0.000 0.752 193 L CB -0.532 41.584 42.059 0.094 0.000 0.906 193 L HN 0.321 nan 8.230 nan 0.000 0.436 194 T N -4.135 110.439 114.554 0.033 0.000 3.023 194 T HA 0.166 4.516 4.350 0.000 0.000 0.249 194 T C 1.589 176.323 174.700 0.056 0.000 1.050 194 T CA 0.101 62.240 62.100 0.065 0.000 1.088 194 T CB 0.135 69.056 68.868 0.088 0.000 0.946 194 T HN 0.153 nan 8.240 nan 0.000 0.480 195 L N 0.116 121.340 121.223 0.001 0.000 2.653 195 L HA 0.480 4.820 4.340 0.000 0.000 0.230 195 L C 1.930 178.748 176.870 -0.087 0.000 1.055 195 L CA 0.053 54.885 54.840 -0.013 0.000 0.880 195 L CB -0.243 41.805 42.059 -0.018 0.000 1.195 195 L HN 0.386 nan 8.230 nan 0.000 0.492 196 G N -1.200 107.554 108.800 -0.077 0.000 2.582 196 G HA2 0.139 4.099 3.960 0.000 0.000 0.232 196 G HA3 0.139 4.099 3.960 0.000 0.000 0.232 196 G C -0.022 174.735 174.900 -0.239 0.000 1.458 196 G CA -0.252 44.818 45.100 -0.050 0.000 1.062 196 G HN 0.271 nan 8.290 nan 0.000 0.566 197 H N -0.309 118.772 119.070 0.020 0.000 2.651 197 H HA 0.323 4.879 4.556 0.000 0.000 0.241 197 H C 1.582 176.927 175.328 0.029 0.000 1.225 197 H CA 0.210 56.273 56.048 0.024 0.000 0.942 197 H CB 0.675 30.447 29.762 0.016 0.000 1.996 197 H HN 0.455 nan 8.280 nan 0.000 0.600 198 A N 0.744 123.618 122.820 0.090 0.000 2.019 198 A HA 0.029 4.349 4.320 0.000 0.000 0.219 198 A C 1.074 178.740 177.584 0.136 0.000 1.164 198 A CA 0.800 52.887 52.037 0.083 0.000 0.644 198 A CB 0.044 19.065 19.000 0.036 0.000 0.805 198 A HN 0.235 nan 8.150 nan 0.000 0.449 199 L N -1.880 119.411 121.223 0.114 0.000 2.313 199 L HA 0.589 4.929 4.340 0.000 0.000 0.268 199 L C 0.987 177.901 176.870 0.073 0.000 1.010 199 L CA -0.958 53.946 54.840 0.106 0.000 0.814 199 L CB 1.274 43.384 42.059 0.084 0.000 1.304 199 L HN 0.224 nan 8.230 nan 0.000 0.441 200 G N -0.065 108.769 108.800 0.057 0.000 2.614 200 G HA2 0.096 4.056 3.960 0.000 0.000 0.239 200 G HA3 0.096 4.056 3.960 0.000 0.000 0.239 200 G C 0.400 175.309 174.900 0.015 0.000 1.240 200 G CA -0.179 44.946 45.100 0.042 0.000 0.842 200 G HN 0.810 nan 8.290 nan 0.000 0.584 201 E N -0.051 120.159 120.200 0.017 0.000 2.077 201 E HA -0.078 4.272 4.350 0.000 0.000 0.193 201 E C 2.768 179.344 176.600 -0.039 0.000 0.989 201 E CA 1.780 58.175 56.400 -0.008 0.000 0.800 201 E CB -0.178 29.527 29.700 0.008 0.000 0.746 201 E HN 0.482 nan 8.360 nan 0.000 0.452 202 T N 0.824 115.354 114.554 -0.040 0.000 2.684 202 T HA -0.194 4.156 4.350 0.000 0.000 0.267 202 T C 1.717 176.357 174.700 -0.100 0.000 1.036 202 T CA 1.518 63.577 62.100 -0.069 0.000 1.148 202 T CB -0.231 68.603 68.868 -0.056 0.000 0.863 202 T HN 0.081 nan 8.240 nan 0.000 0.436 203 Q N 0.690 120.447 119.800 -0.072 0.000 2.020 203 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 203 Q C 2.360 178.310 176.000 -0.083 0.000 0.982 203 Q CA 1.321 57.076 55.803 -0.080 0.000 0.838 203 Q CB -0.331 28.391 28.738 -0.028 0.000 0.899 203 Q HN 0.405 nan 8.270 nan 0.000 0.423 204 R N 0.086 120.557 120.500 -0.049 0.000 2.096 204 R HA -0.186 4.154 4.340 0.000 0.000 0.240 204 R C 2.017 178.279 176.300 -0.063 0.000 1.139 204 R CA 1.602 57.679 56.100 -0.037 0.000 0.952 204 R CB -0.393 29.878 30.300 -0.050 0.000 0.854 204 R HN 0.306 nan 8.270 nan 0.000 0.436 205 A N 0.292 123.053 122.820 -0.098 0.000 1.930 205 A HA -0.209 4.111 4.320 0.000 0.000 0.217 205 A C 2.044 179.508 177.584 -0.200 0.000 1.175 205 A CA 1.487 53.449 52.037 -0.125 0.000 0.627 205 A CB -0.488 18.439 19.000 -0.122 0.000 0.815 205 A HN 0.456 nan 8.150 nan 0.000 0.443 206 Q N -0.543 119.081 119.800 -0.292 0.000 2.084 206 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 206 Q C 1.837 177.499 176.000 -0.564 0.000 0.978 206 Q CA 1.740 57.193 55.803 -0.583 0.000 0.844 206 Q CB -0.488 27.798 28.738 -0.753 0.000 0.898 206 Q HN 0.516 nan 8.270 nan 0.000 0.426 207 L N -0.718 120.378 121.223 -0.212 0.000 2.027 207 L HA -0.065 4.275 4.340 0.000 0.000 0.206 207 L C 2.097 179.037 176.870 0.116 0.000 1.074 207 L CA 1.466 56.354 54.840 0.080 0.000 0.745 207 L CB -0.816 41.314 42.059 0.117 0.000 0.898 207 L HN 0.134 nan 8.230 nan 0.000 0.433 208 V N -0.451 119.497 119.914 0.055 0.000 2.332 208 V HA -0.324 3.796 4.120 0.000 0.000 0.248 208 V C 2.508 178.637 176.094 0.059 0.000 1.055 208 V CA 2.275 64.641 62.300 0.110 0.000 1.038 208 V CB -1.006 30.863 31.823 0.076 0.000 0.651 208 V HN 0.561 nan 8.190 nan 0.000 0.450 209 T N -1.375 113.148 114.554 -0.051 0.000 2.684 209 T HA -0.229 4.121 4.350 0.000 0.000 0.267 209 T C 1.569 176.332 174.700 0.104 0.000 1.036 209 T CA 1.755 63.825 62.100 -0.051 0.000 1.148 209 T CB -0.331 68.434 68.868 -0.173 0.000 0.863 209 T HN 0.510 nan 8.240 nan 0.000 0.436 210 W N 1.271 122.591 121.300 0.033 0.000 2.355 210 W HA 0.097 4.757 4.660 0.000 0.000 0.309 210 W C 2.134 178.681 176.519 0.047 0.000 1.206 210 W CA 0.285 57.654 57.345 0.040 0.000 1.284 210 W CB -1.267 28.217 29.460 0.041 0.000 1.145 210 W HN 0.283 nan 8.180 nan 0.000 0.502 211 L N 0.005 121.404 121.223 0.293 0.000 2.056 211 L HA -0.183 4.157 4.340 0.000 0.000 0.207 211 L C 2.509 179.483 176.870 0.175 0.000 1.078 211 L CA 1.216 56.181 54.840 0.208 0.000 0.749 211 L CB -0.807 41.377 42.059 0.209 0.000 0.901 211 L HN -0.150 nan 8.230 nan 0.000 0.433 212 K N -0.034 120.471 120.400 0.174 0.000 2.152 212 K HA -0.136 4.184 4.320 0.000 0.000 0.206 212 K C 1.630 178.289 176.600 0.100 0.000 1.048 212 K CA 1.329 57.696 56.287 0.134 0.000 0.933 212 K CB -0.238 32.305 32.500 0.070 0.000 0.721 212 K HN 0.398 nan 8.250 nan 0.000 0.447 213 G N 0.879 109.744 108.800 0.109 0.000 3.371 213 G HA2 -0.079 3.881 3.960 0.000 0.000 0.248 213 G HA3 -0.079 3.881 3.960 0.000 0.000 0.248 213 G C 0.053 174.968 174.900 0.025 0.000 1.161 213 G CA -0.440 44.706 45.100 0.078 0.000 0.796 213 G HN 0.169 nan 8.290 nan 0.000 0.539 214 N N 1.114 119.831 118.700 0.027 0.000 2.356 214 N HA -0.007 4.733 4.740 0.000 0.000 0.252 214 N C 1.725 177.174 175.510 -0.103 0.000 1.241 214 N CA 1.028 54.055 53.050 -0.038 0.000 0.861 214 N CB 1.044 39.537 38.487 0.010 0.000 1.075 214 N HN 0.079 nan 8.380 nan 0.000 0.461 215 T N -1.684 112.729 114.554 -0.235 0.000 3.060 215 T HA 0.001 4.351 4.350 0.000 0.000 0.249 215 T C 1.175 175.806 174.700 -0.115 0.000 1.079 215 T CA 0.803 62.766 62.100 -0.227 0.000 1.013 215 T CB -0.423 68.179 68.868 -0.444 0.000 0.975 215 T HN 0.553 nan 8.240 nan 0.000 0.518 216 T N -2.602 111.906 114.554 -0.077 0.000 3.092 216 T HA 0.422 4.772 4.350 0.000 0.000 0.258 216 T C 1.678 176.376 174.700 -0.004 0.000 1.031 216 T CA 0.216 62.302 62.100 -0.024 0.000 0.925 216 T CB 0.199 69.068 68.868 0.001 0.000 1.036 216 T HN 0.351 nan 8.240 nan 0.000 0.544 217 G N 0.244 109.042 108.800 -0.004 0.000 3.159 217 G HA2 0.498 4.458 3.960 0.000 0.000 0.232 217 G HA3 0.498 4.458 3.960 0.000 0.000 0.232 217 G C 1.380 176.284 174.900 0.007 0.000 1.116 217 G CA 0.258 45.363 45.100 0.009 0.000 0.767 217 G HN 0.550 nan 8.290 nan 0.000 0.547 218 A N 0.825 123.647 122.820 0.002 0.000 2.015 218 A HA 0.383 4.703 4.320 0.000 0.000 0.219 218 A C 2.433 180.014 177.584 -0.004 0.000 1.163 218 A CA 1.848 53.886 52.037 0.002 0.000 0.646 218 A CB -0.179 18.822 19.000 0.001 0.000 0.806 218 A HN 0.642 nan 8.150 nan 0.000 0.448 219 A N -1.105 121.712 122.820 -0.006 0.000 2.275 219 A HA 0.421 4.741 4.320 0.000 0.000 0.212 219 A C 1.665 179.239 177.584 -0.018 0.000 1.201 219 A CA 0.866 52.895 52.037 -0.013 0.000 0.843 219 A CB -0.114 18.880 19.000 -0.010 0.000 0.873 219 A HN 0.400 nan 8.150 nan 0.000 0.492 220 S N -0.553 115.141 115.700 -0.011 0.000 3.651 220 S HA 0.312 4.782 4.470 0.000 0.000 0.201 220 S C 1.485 176.073 174.600 -0.020 0.000 1.028 220 S CA -0.031 58.161 58.200 -0.013 0.000 1.564 220 S CB -0.454 62.748 63.200 0.004 0.000 0.787 220 S HN 0.298 nan 8.310 nan 0.000 0.627 221 I N 1.641 122.203 120.570 -0.013 0.000 2.194 221 I HA -0.244 3.926 4.170 0.000 0.000 0.246 221 I C 2.679 178.792 176.117 -0.008 0.000 1.093 221 I CA 1.412 62.703 61.300 -0.016 0.000 1.355 221 I CB -0.321 37.672 38.000 -0.010 0.000 1.046 221 I HN 0.349 nan 8.210 nan 0.000 0.413 222 R N 0.508 121.012 120.500 0.007 0.000 2.105 222 R HA -0.162 4.179 4.340 0.000 0.000 0.239 222 R C 2.360 178.650 176.300 -0.016 0.000 1.135 222 R CA 1.479 57.587 56.100 0.015 0.000 0.967 222 R CB -0.507 29.810 30.300 0.028 0.000 0.861 222 R HN 0.387 nan 8.270 nan 0.000 0.442 223 A N 0.369 123.173 122.820 -0.026 0.000 2.070 223 A HA -0.052 4.269 4.320 0.000 0.000 0.220 223 A C 2.024 179.569 177.584 -0.066 0.000 1.159 223 A CA 1.538 53.549 52.037 -0.042 0.000 0.656 223 A CB -0.486 18.491 19.000 -0.038 0.000 0.800 223 A HN 0.462 nan 8.150 nan 0.000 0.453 224 G N -1.190 107.567 108.800 -0.072 0.000 3.141 224 G HA2 0.428 4.388 3.960 0.000 0.000 0.218 224 G HA3 0.428 4.388 3.960 0.000 0.000 0.218 224 G C 0.267 175.079 174.900 -0.147 0.000 1.170 224 G CA -0.225 44.816 45.100 -0.097 0.000 0.769 224 G HN 0.351 nan 8.290 nan 0.000 0.546 225 L N 0.567 121.694 121.223 -0.161 0.000 2.331 225 L HA 0.398 4.738 4.340 0.000 0.000 0.275 225 L C -2.189 174.428 176.870 -0.421 0.000 1.022 225 L CA -2.221 52.441 54.840 -0.296 0.000 0.812 225 L CB 2.029 44.020 42.059 -0.114 0.000 1.257 225 L HN -0.169 nan 8.230 nan 0.000 0.435 226 P HA -0.056 nan 4.420 nan 0.000 0.263 226 P C 0.697 177.737 177.300 -0.432 0.000 1.175 226 P CA 0.160 62.834 63.100 -0.710 0.000 0.761 226 P CB 0.486 31.440 31.700 -1.244 0.000 0.794 227 T N -2.118 112.309 114.554 -0.211 0.000 3.072 227 T HA -0.078 4.272 4.350 0.000 0.000 0.266 227 T C 1.218 175.921 174.700 0.006 0.000 1.127 227 T CA 1.036 63.088 62.100 -0.080 0.000 1.107 227 T CB -0.558 68.277 68.868 -0.055 0.000 0.910 227 T HN 0.398 nan 8.240 nan 0.000 0.513 228 S N -1.443 114.279 115.700 0.037 0.000 2.540 228 S HA 0.247 4.717 4.470 0.000 0.000 0.218 228 S C -0.150 174.659 174.600 0.348 0.000 0.977 228 S CA -1.075 57.219 58.200 0.156 0.000 0.918 228 S CB -0.441 62.847 63.200 0.146 0.000 0.806 228 S HN 0.464 nan 8.310 nan 0.000 0.496 229 W N 2.643 123.970 121.300 0.045 0.000 2.261 229 W HA 0.529 5.189 4.660 0.000 0.000 0.323 229 W C 0.264 176.843 176.519 0.101 0.000 1.243 229 W CA -1.198 56.191 57.345 0.074 0.000 1.210 229 W CB 0.071 29.565 29.460 0.056 0.000 1.149 229 W HN -0.086 nan 8.180 nan 0.000 0.562 230 T N 2.395 117.159 114.554 0.351 0.000 2.837 230 T HA 0.746 5.096 4.350 0.000 0.000 0.285 230 T C -0.310 174.658 174.700 0.448 0.000 0.984 230 T CA -0.325 61.964 62.100 0.315 0.000 1.049 230 T CB 1.287 70.276 68.868 0.202 0.000 0.947 230 T HN 0.464 nan 8.240 nan 0.000 0.472 231 A N 1.765 124.804 122.820 0.366 0.000 2.498 231 A HA 0.902 5.222 4.320 0.000 0.000 0.298 231 A C -0.153 177.626 177.584 0.326 0.000 1.075 231 A CA -0.792 51.440 52.037 0.325 0.000 0.714 231 A CB 1.783 20.896 19.000 0.189 0.000 1.299 231 A HN 1.004 nan 8.150 nan 0.000 0.407 232 G N 0.489 109.480 108.800 0.318 0.000 2.481 232 G HA2 0.702 4.662 3.960 0.000 0.000 0.315 232 G HA3 0.702 4.662 3.960 0.000 0.000 0.315 232 G C -1.336 173.641 174.900 0.129 0.000 1.231 232 G CA -0.090 45.153 45.100 0.238 0.000 0.968 232 G HN 1.007 nan 8.290 nan 0.000 0.482 233 D N -0.550 119.913 120.400 0.105 0.000 2.615 233 D HA 0.536 5.176 4.640 0.000 0.000 0.267 233 D C -1.455 174.889 176.300 0.072 0.000 1.236 233 D CA -0.813 53.229 54.000 0.069 0.000 0.839 233 D CB 2.542 43.372 40.800 0.049 0.000 1.380 233 D HN 0.345 nan 8.370 nan 0.000 0.433 234 K N 0.533 120.974 120.400 0.068 0.000 2.507 234 K HA 0.420 4.740 4.320 0.000 0.000 0.251 234 K C -0.713 175.935 176.600 0.080 0.000 0.943 234 K CA -0.328 56.005 56.287 0.076 0.000 0.794 234 K CB 1.578 34.135 32.500 0.095 0.000 1.188 234 K HN 0.603 nan 8.250 nan 0.000 0.428 235 T N -0.136 114.461 114.554 0.072 0.000 2.862 235 T HA 0.858 5.208 4.350 0.000 0.000 0.276 235 T C 0.300 175.057 174.700 0.094 0.000 0.974 235 T CA -0.557 61.589 62.100 0.078 0.000 0.966 235 T CB 1.497 70.396 68.868 0.052 0.000 1.072 235 T HN 0.625 nan 8.240 nan 0.000 0.538 236 G N -0.425 108.434 108.800 0.099 0.000 2.732 236 G HA2 0.551 4.511 3.960 0.000 0.000 0.296 236 G HA3 0.551 4.511 3.960 0.000 0.000 0.296 236 G C -1.386 173.555 174.900 0.068 0.000 1.448 236 G CA -0.752 44.397 45.100 0.083 0.000 0.911 236 G HN 0.801 nan 8.290 nan 0.000 0.528 237 S N -1.258 114.464 115.700 0.037 0.000 2.569 237 S HA 0.966 5.436 4.470 0.000 0.000 0.280 237 S C 0.103 174.713 174.600 0.017 0.000 1.111 237 S CA -0.058 58.160 58.200 0.030 0.000 0.887 237 S CB 2.145 65.347 63.200 0.003 0.000 1.095 237 S HN 1.586 nan 8.310 nan 0.000 0.476 241 Y N 0.722 121.003 120.300 -0.033 0.000 3.721 241 Y HA -0.115 4.435 4.550 0.000 0.000 0.218 241 Y C 1.310 177.181 175.900 -0.049 0.000 1.188 241 Y CA 1.389 59.460 58.100 -0.048 0.000 1.607 241 Y CB -1.741 36.678 38.460 -0.069 0.000 1.496 241 Y HN 0.791 nan 8.280 nan 0.000 0.626 242 G N -0.017 108.798 108.800 0.026 0.000 2.321 242 G HA2 -0.340 3.620 3.960 0.000 0.000 0.287 242 G HA3 -0.340 3.620 3.960 0.000 0.000 0.287 242 G C 0.264 175.219 174.900 0.090 0.000 1.018 242 G CA 0.571 45.705 45.100 0.056 0.000 0.855 242 G HN 0.558 nan 8.290 nan 0.000 0.507 243 T N 1.137 115.740 114.554 0.080 0.000 2.888 243 T HA 0.475 4.825 4.350 0.000 0.000 0.301 243 T C 0.464 175.242 174.700 0.131 0.000 1.001 243 T CA 1.028 63.181 62.100 0.087 0.000 1.147 243 T CB 0.910 69.816 68.868 0.064 0.000 0.931 243 T HN 0.327 nan 8.240 nan 0.000 0.541 244 T N 5.229 119.910 114.554 0.212 0.000 3.050 244 T HA 0.428 4.778 4.350 0.000 0.000 0.310 244 T C -0.581 174.264 174.700 0.242 0.000 0.978 244 T CA -0.947 61.286 62.100 0.221 0.000 1.013 244 T CB 0.736 69.765 68.868 0.269 0.000 1.000 244 T HN 0.408 nan 8.240 nan 0.000 0.447 245 N N 1.962 120.781 118.700 0.199 0.000 2.265 245 N HA 0.752 5.492 4.740 0.000 0.000 0.300 245 N C -1.479 174.137 175.510 0.176 0.000 1.148 245 N CA -0.665 52.552 53.050 0.279 0.000 0.772 245 N CB 2.322 41.024 38.487 0.358 0.000 1.434 245 N HN 0.584 nan 8.380 nan 0.000 0.481 246 D N 0.221 120.695 120.400 0.122 0.000 2.837 246 D HA 0.489 5.129 4.640 0.000 0.000 0.220 246 D C -1.205 175.074 176.300 -0.035 0.000 1.236 246 D CA -0.487 53.543 54.000 0.050 0.000 0.838 246 D CB 1.604 42.416 40.800 0.020 0.000 1.647 246 D HN 0.482 nan 8.370 nan 0.000 0.486 247 I N -0.384 120.177 120.570 -0.014 0.000 2.533 247 I HA 0.958 5.128 4.170 0.000 0.000 0.290 247 I C -1.453 174.648 176.117 -0.026 0.000 1.056 247 I CA -0.809 60.455 61.300 -0.061 0.000 1.057 247 I CB 1.933 39.907 38.000 -0.043 0.000 1.240 247 I HN 0.421 nan 8.210 nan 0.000 0.423 248 A N 5.198 127.983 122.820 -0.057 0.000 2.515 248 A HA 0.731 5.051 4.320 0.000 0.000 0.298 248 A C -1.503 176.004 177.584 -0.128 0.000 1.059 248 A CA -0.698 51.307 52.037 -0.053 0.000 0.698 248 A CB 2.097 21.078 19.000 -0.031 0.000 1.289 248 A HN 0.870 nan 8.150 nan 0.000 0.404 249 V N 3.326 123.128 119.914 -0.188 0.000 2.435 249 V HA 0.751 4.871 4.120 0.000 0.000 0.290 249 V C -0.864 174.849 176.094 -0.635 0.000 1.030 249 V CA -0.535 61.487 62.300 -0.462 0.000 0.881 249 V CB 0.871 32.377 31.823 -0.530 0.000 0.983 249 V HN 0.657 nan 8.190 nan 0.000 0.445 250 I N 6.670 126.823 120.570 -0.695 0.000 2.509 250 I HA 0.475 4.645 4.170 0.000 0.000 0.293 250 I C -0.958 174.777 176.117 -0.637 0.000 1.020 250 I CA -0.437 60.608 61.300 -0.424 0.000 1.088 250 I CB 2.111 40.020 38.000 -0.151 0.000 1.267 250 I HN 0.543 nan 8.210 nan 0.000 0.430 251 W N 6.824 128.046 121.300 -0.130 0.000 2.413 251 W HA 0.348 5.008 4.660 -0.000 0.000 0.308 251 W C -2.633 173.678 176.519 -0.347 0.000 0.997 251 W CA -1.629 55.593 57.345 -0.205 0.000 1.447 251 W CB 1.388 30.782 29.460 -0.110 0.000 1.263 251 W HN 0.164 nan 8.180 nan 0.000 0.416 255 G N 2.128 110.916 108.800 -0.019 0.000 2.187 255 G HA2 -0.348 3.612 3.960 0.000 0.000 0.261 255 G HA3 -0.348 3.612 3.960 0.000 0.000 0.261 255 G C -0.084 174.798 174.900 -0.031 0.000 1.000 255 G CA 1.286 46.377 45.100 -0.014 0.000 0.718 255 G HN 0.656 nan 8.290 nan 0.000 0.519 256 R N -1.320 119.139 120.500 -0.069 0.000 2.774 256 R HA 0.809 5.149 4.340 0.000 0.000 0.272 256 R C 0.200 176.439 176.300 -0.102 0.000 1.000 256 R CA -0.355 55.694 56.100 -0.084 0.000 0.906 256 R CB 0.855 31.093 30.300 -0.104 0.000 1.227 256 R HN 1.012 nan 8.270 nan 0.000 0.468 257 A N 2.992 125.761 122.820 -0.085 0.000 2.498 257 A HA 0.344 4.664 4.320 0.000 0.000 0.239 257 A C -1.947 175.549 177.584 -0.148 0.000 1.068 257 A CA -1.156 50.835 52.037 -0.077 0.000 0.766 257 A CB -0.415 18.549 19.000 -0.058 0.000 1.003 257 A HN 0.640 nan 8.150 nan 0.000 0.497 258 P HA 0.213 nan 4.420 nan 0.000 0.269 258 P C -0.803 176.302 177.300 -0.325 0.000 1.211 258 P CA 0.415 63.312 63.100 -0.339 0.000 0.781 258 P CB 0.282 31.702 31.700 -0.467 0.000 0.877 259 L N 0.037 121.020 121.223 -0.399 0.000 2.333 259 L HA 0.636 4.976 4.340 0.000 0.000 0.263 259 L C -0.317 176.373 176.870 -0.300 0.000 1.014 259 L CA -1.189 53.485 54.840 -0.278 0.000 0.820 259 L CB 2.023 43.953 42.059 -0.215 0.000 1.352 259 L HN 0.025 nan 8.230 nan 0.000 0.421 260 V N 2.278 122.069 119.914 -0.204 0.000 2.540 260 V HA 0.570 4.690 4.120 0.000 0.000 0.302 260 V C -0.938 175.078 176.094 -0.130 0.000 1.035 260 V CA -0.499 61.691 62.300 -0.182 0.000 0.873 260 V CB 2.095 33.828 31.823 -0.150 0.000 0.992 260 V HN 0.484 nan 8.190 nan 0.000 0.428 261 L N 5.966 127.117 121.223 -0.121 0.000 2.410 261 L HA 0.799 5.139 4.340 0.000 0.000 0.270 261 L C -0.887 175.902 176.870 -0.135 0.000 0.983 261 L CA -0.172 54.606 54.840 -0.103 0.000 0.822 261 L CB 2.119 44.137 42.059 -0.068 0.000 1.285 261 L HN 0.425 nan 8.230 nan 0.000 0.409 262 V N 3.119 122.926 119.914 -0.178 0.000 2.495 262 V HA 0.737 4.857 4.120 0.000 0.000 0.298 262 V C -0.288 175.616 176.094 -0.318 0.000 1.031 262 V CA -0.223 61.890 62.300 -0.311 0.000 0.871 262 V CB 2.015 33.585 31.823 -0.423 0.000 0.988 262 V HN 0.876 nan 8.190 nan 0.000 0.432 263 T N 1.578 115.929 114.554 -0.338 0.000 2.906 263 T HA 0.680 5.030 4.350 0.000 0.000 0.302 263 T C -1.300 173.301 174.700 -0.165 0.000 1.002 263 T CA -0.572 61.400 62.100 -0.213 0.000 0.988 263 T CB 0.752 69.561 68.868 -0.098 0.000 0.972 263 T HN 0.280 nan 8.240 nan 0.000 0.447 264 Y N 2.438 122.603 120.300 -0.224 0.000 2.429 264 Y HA 0.814 5.364 4.550 0.000 0.000 0.342 264 Y C -0.752 175.093 175.900 -0.092 0.000 1.004 264 Y CA -2.311 55.626 58.100 -0.272 0.000 1.075 264 Y CB 2.064 40.092 38.460 -0.720 0.000 1.214 264 Y HN 0.828 nan 8.280 nan 0.000 0.455 265 F N 1.434 121.461 119.950 0.129 0.000 2.588 265 F HA 0.592 5.119 4.527 0.000 0.000 0.314 265 F C -0.921 175.011 175.800 0.219 0.000 1.134 265 F CA -0.386 57.722 58.000 0.181 0.000 0.961 265 F CB 1.919 40.984 39.000 0.108 0.000 1.239 265 F HN 0.414 nan 8.300 nan 0.000 0.448 266 T N 4.497 118.768 114.554 -0.472 0.000 2.883 266 T HA 0.601 4.951 4.350 0.000 0.000 0.301 266 T C -1.525 172.842 174.700 -0.555 0.000 1.158 266 T CA -0.331 61.544 62.100 -0.376 0.000 1.007 266 T CB 1.876 70.700 68.868 -0.072 0.000 1.186 266 T HN 0.756 nan 8.240 nan 0.000 0.499 267 Q N 1.347 120.990 119.800 -0.261 0.000 2.528 267 Q HA 0.410 4.750 4.340 0.000 0.000 0.289 267 Q C -1.935 174.086 176.000 0.035 0.000 1.091 267 Q CA -2.166 53.536 55.803 -0.169 0.000 0.797 267 Q CB 2.219 30.899 28.738 -0.096 0.000 1.466 267 Q HN 0.329 nan 8.270 nan 0.000 0.436 268 P HA -0.068 nan 4.420 nan 0.000 0.224 268 P C -0.632 176.805 177.300 0.229 0.000 1.157 268 P CA 0.848 64.016 63.100 0.114 0.000 0.799 268 P CB 0.440 32.170 31.700 0.050 0.000 0.809 269 Q N -0.323 119.545 119.800 0.113 0.000 2.256 269 Q HA 0.207 4.547 4.340 0.000 0.000 0.254 269 Q C 1.281 177.123 176.000 -0.264 0.000 0.916 269 Q CA -0.067 55.728 55.803 -0.013 0.000 0.932 269 Q CB 0.707 29.427 28.738 -0.029 0.000 1.207 269 Q HN 0.082 nan 8.270 nan 0.000 0.426 270 Q N 2.895 122.336 119.800 -0.599 0.000 2.152 270 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 270 Q C 0.357 176.027 176.000 -0.550 0.000 0.985 270 Q CA 2.026 57.132 55.803 -1.162 0.000 0.863 270 Q CB 0.116 28.356 28.738 -0.830 0.000 0.904 270 Q HN 0.865 nan 8.270 nan 0.000 0.422 271 N N -1.037 117.488 118.700 -0.290 0.000 2.295 271 N HA 0.276 5.016 4.740 0.000 0.000 0.221 271 N C -0.297 175.152 175.510 -0.101 0.000 1.129 271 N CA -0.030 52.921 53.050 -0.165 0.000 0.836 271 N CB 0.453 38.873 38.487 -0.111 0.000 1.040 271 N HN 0.098 nan 8.380 nan 0.000 0.494 272 A N 1.093 123.855 122.820 -0.098 0.000 2.520 272 A HA 0.022 4.342 4.320 0.000 0.000 0.235 272 A C 0.301 177.885 177.584 0.001 0.000 1.065 272 A CA -0.039 51.983 52.037 -0.025 0.000 0.764 272 A CB 0.204 19.208 19.000 0.006 0.000 1.002 272 A HN 0.492 nan 8.150 nan 0.000 0.502 273 E N 1.190 121.406 120.200 0.026 0.000 2.374 273 E HA 0.285 4.635 4.350 0.000 0.000 0.260 273 E C -0.039 176.602 176.600 0.068 0.000 1.101 273 E CA -0.378 56.041 56.400 0.032 0.000 0.907 273 E CB 0.616 30.333 29.700 0.028 0.000 1.014 273 E HN 0.572 nan 8.360 nan 0.000 0.427 274 S N 1.003 116.738 115.700 0.058 0.000 2.568 274 S HA 0.098 4.568 4.470 0.000 0.000 0.282 274 S C 0.154 174.811 174.600 0.094 0.000 1.338 274 S CA -0.187 58.065 58.200 0.086 0.000 1.045 274 S CB 0.301 63.532 63.200 0.052 0.000 0.873 274 S HN 0.300 nan 8.310 nan 0.000 0.516 275 R N 2.753 123.331 120.500 0.130 0.000 2.748 275 R HA 0.226 4.566 4.340 0.000 0.000 0.283 275 R C 0.716 176.998 176.300 -0.031 0.000 1.507 275 R CA -0.229 55.895 56.100 0.041 0.000 1.666 275 R CB 0.180 30.495 30.300 0.026 0.000 1.237 275 R HN 0.607 nan 8.270 nan 0.000 0.633 276 R N 0.764 121.259 120.500 -0.008 0.000 2.152 276 R HA -0.143 4.197 4.340 0.000 0.000 0.232 276 R C 1.452 177.711 176.300 -0.068 0.000 1.117 276 R CA 1.893 57.979 56.100 -0.023 0.000 0.981 276 R CB 0.120 30.415 30.300 -0.007 0.000 0.870 276 R HN 0.480 nan 8.270 nan 0.000 0.451 277 D N 0.383 120.734 120.400 -0.080 0.000 2.149 277 D HA -0.141 4.499 4.640 0.000 0.000 0.198 277 D C 1.730 177.938 176.300 -0.153 0.000 0.990 277 D CA 1.111 55.052 54.000 -0.098 0.000 0.839 277 D CB -0.350 40.400 40.800 -0.083 0.000 0.948 277 D HN 0.081 nan 8.370 nan 0.000 0.460 278 V N 1.382 121.147 119.914 -0.249 0.000 2.332 278 V HA -0.244 3.876 4.120 0.000 0.000 0.248 278 V C 2.813 178.751 176.094 -0.260 0.000 1.055 278 V CA 1.284 63.363 62.300 -0.368 0.000 1.038 278 V CB -0.538 30.787 31.823 -0.829 0.000 0.651 278 V HN 0.240 nan 8.190 nan 0.000 0.450 279 L N -0.009 121.101 121.223 -0.188 0.000 2.072 279 L HA -0.081 4.259 4.340 0.000 0.000 0.205 279 L C 2.798 179.613 176.870 -0.093 0.000 1.079 279 L CA 1.444 56.218 54.840 -0.109 0.000 0.752 279 L CB -1.014 41.015 42.059 -0.051 0.000 0.906 279 L HN 0.338 nan 8.230 nan 0.000 0.436 280 A N -0.307 122.461 122.820 -0.088 0.000 1.908 280 A HA -0.268 4.052 4.320 0.000 0.000 0.218 280 A C 2.583 180.114 177.584 -0.090 0.000 1.181 280 A CA 2.344 54.335 52.037 -0.077 0.000 0.627 280 A CB -0.731 18.227 19.000 -0.070 0.000 0.818 280 A HN 0.388 nan 8.150 nan 0.000 0.445 281 S N -0.747 114.888 115.700 -0.108 0.000 2.387 281 S HA 0.076 4.546 4.470 0.000 0.000 0.226 281 S C 2.146 176.681 174.600 -0.108 0.000 1.026 281 S CA 1.330 59.466 58.200 -0.108 0.000 0.972 281 S CB -0.458 62.670 63.200 -0.120 0.000 0.814 281 S HN 0.809 nan 8.310 nan 0.000 0.477 282 A N 1.358 124.108 122.820 -0.118 0.000 1.902 282 A HA 0.195 4.515 4.320 0.000 0.000 0.217 282 A C 2.448 179.984 177.584 -0.080 0.000 1.181 282 A CA 1.831 53.803 52.037 -0.108 0.000 0.623 282 A CB -1.331 17.604 19.000 -0.108 0.000 0.818 282 A HN 0.756 nan 8.150 nan 0.000 0.443 283 A N -0.564 122.214 122.820 -0.071 0.000 1.930 283 A HA -0.104 4.216 4.320 0.000 0.000 0.217 283 A C 2.223 179.774 177.584 -0.056 0.000 1.175 283 A CA 1.576 53.584 52.037 -0.049 0.000 0.627 283 A CB -0.458 18.517 19.000 -0.041 0.000 0.815 283 A HN 0.542 nan 8.150 nan 0.000 0.443 284 R N -0.237 120.216 120.500 -0.078 0.000 2.073 284 R HA -0.102 4.238 4.340 0.000 0.000 0.234 284 R C 1.906 178.163 176.300 -0.072 0.000 1.134 284 R CA 1.802 57.848 56.100 -0.090 0.000 0.952 284 R CB -0.416 29.828 30.300 -0.093 0.000 0.850 284 R HN 0.553 nan 8.270 nan 0.000 0.433 285 I N 0.684 121.214 120.570 -0.067 0.000 2.179 285 I HA -0.315 3.855 4.170 0.000 0.000 0.242 285 I C 2.132 178.228 176.117 -0.035 0.000 1.088 285 I CA 0.981 62.246 61.300 -0.057 0.000 1.357 285 I CB -0.267 37.689 38.000 -0.074 0.000 1.051 285 I HN 0.209 nan 8.210 nan 0.000 0.409 286 I N 1.106 121.659 120.570 -0.028 0.000 2.163 286 I HA -0.297 3.873 4.170 0.000 0.000 0.243 286 I C 2.849 178.988 176.117 0.037 0.000 1.085 286 I CA 1.854 63.156 61.300 0.003 0.000 1.347 286 I CB -1.567 36.436 38.000 0.005 0.000 1.044 286 I HN 0.213 nan 8.210 nan 0.000 0.408 287 A N 0.412 123.250 122.820 0.030 0.000 1.933 287 A HA -0.201 4.120 4.320 0.000 0.000 0.218 287 A C 2.216 179.820 177.584 0.034 0.000 1.175 287 A CA 1.548 53.618 52.037 0.056 0.000 0.628 287 A CB -0.556 18.373 19.000 -0.119 0.000 0.814 287 A HN 0.523 nan 8.150 nan 0.000 0.444 288 E N -0.892 119.301 120.200 -0.011 0.000 2.158 288 E HA -0.031 4.319 4.350 0.000 0.000 0.191 288 E C 1.884 178.491 176.600 0.013 0.000 0.982 288 E CA 0.529 56.923 56.400 -0.010 0.000 0.823 288 E CB -0.233 29.448 29.700 -0.031 0.000 0.766 288 E HN 0.594 nan 8.360 nan 0.000 0.468 289 G N 0.779 109.589 108.800 0.016 0.000 2.848 289 G HA2 0.033 3.993 3.960 0.000 0.000 0.208 289 G HA3 0.033 3.993 3.960 0.000 0.000 0.208 289 G C 0.698 175.618 174.900 0.033 0.000 1.152 289 G CA -0.047 45.065 45.100 0.019 0.000 0.789 289 G HN -0.027 nan 8.290 nan 0.000 0.531 290 L N 0.000 121.257 121.223 0.056 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.878 54.840 0.064 0.000 0.813 290 L CB 0.000 42.127 42.059 0.113 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502