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 2iq7_1_B DATA FIRST_RESID 24 DATA SEQUENCE AScTFTDAAA AIKGKAScTS IILNGIVVPA GTTLDMTGLK SGTTVTFQGK DATA SEQUENCE TTFGYKEWEG PLISFSGTNI NINGASGHSI DCQGSRWWDS KGSNGGKTKP DATA SEQUENCE KFFYAHSLKS SNIKGLNVLN TPVQAFSINS ATTLGVYDVI IDNSAGDSAG DATA SEQUENCE GHNTDAFDVG SSTGVYISGA NVKNQDDcLA INSGTNITFT GGTcSGGHGL DATA SEQUENCE SIGSVGGRSD NTVKTVTISN SKIVNSDNGV RIKTVSGATG SVSGVTYSGI DATA SEQUENCE TLSNIAKYGI VIEQDYENGS PTGTPTNGVP ITGLTLSKIT GSVASSGTNV DATA SEQUENCE YILcASGAcS NWKWSGVSVT GGKKSTKcSN IPSGSGAAc 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.580 177.584 -0.006 0.000 1.274 24 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 24 A CB 0.000 19.001 19.000 0.001 0.000 0.831 25 S N 0.138 115.823 115.700 -0.026 0.000 2.475 25 S HA 0.601 5.071 4.470 -0.000 0.000 0.281 25 S C -0.271 174.272 174.600 -0.095 0.000 1.198 25 S CA -0.232 57.942 58.200 -0.044 0.000 1.063 25 S CB -0.467 62.708 63.200 -0.042 0.000 0.972 25 S HN 1.218 nan 8.310 nan 0.000 0.486 26 c N 3.783 122.301 118.600 -0.136 0.000 2.498 26 c HA 0.730 5.300 4.570 -0.000 0.000 0.316 26 c C -0.026 173.782 174.090 -0.469 0.000 1.209 26 c CA -0.859 55.263 56.329 -0.345 0.000 1.518 26 c CB 1.080 43.365 42.510 -0.374 0.000 2.147 26 c HN 0.825 nan 8.230 nan 0.000 0.483 27 T N 2.657 116.845 114.554 -0.610 0.000 2.812 27 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 27 T C -0.957 173.379 174.700 -0.606 0.000 0.990 27 T CA -0.056 61.777 62.100 -0.444 0.000 0.960 27 T CB 0.433 69.175 68.868 -0.211 0.000 0.948 27 T HN 0.404 nan 8.240 nan 0.000 0.438 28 F N 1.440 121.373 119.950 -0.028 0.000 2.532 28 F HA 0.479 5.006 4.527 -0.000 0.000 0.321 28 F C 1.445 177.231 175.800 -0.023 0.000 1.089 28 F CA -1.058 56.925 58.000 -0.029 0.000 0.926 28 F CB 2.062 41.037 39.000 -0.041 0.000 1.168 28 F HN 0.593 nan 8.300 nan 0.000 0.459 29 T N -3.266 111.392 114.554 0.173 0.000 3.040 29 T HA 0.186 4.536 4.350 -0.000 0.000 0.266 29 T C -0.447 174.297 174.700 0.073 0.000 1.005 29 T CA -0.196 61.961 62.100 0.094 0.000 0.906 29 T CB -0.296 68.605 68.868 0.056 0.000 1.082 29 T HN 0.625 nan 8.240 nan 0.000 0.531 30 D N -0.133 120.319 120.400 0.088 0.000 2.645 30 D HA 0.544 5.184 4.640 -0.000 0.000 0.228 30 D C 0.984 177.272 176.300 -0.020 0.000 1.148 30 D CA -0.635 53.381 54.000 0.027 0.000 0.860 30 D CB 2.003 42.813 40.800 0.018 0.000 1.548 30 D HN -0.015 nan 8.370 nan 0.000 0.460 31 A N 1.715 124.505 122.820 -0.049 0.000 1.877 31 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 31 A C 2.199 179.699 177.584 -0.140 0.000 1.186 31 A CA 2.346 54.328 52.037 -0.092 0.000 0.620 31 A CB -1.024 17.938 19.000 -0.064 0.000 0.822 31 A HN 0.747 nan 8.150 nan 0.000 0.443 32 A N -0.034 122.724 122.820 -0.104 0.000 1.883 32 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 32 A C 2.545 180.037 177.584 -0.154 0.000 1.186 32 A CA 2.440 54.411 52.037 -0.110 0.000 0.624 32 A CB -1.174 17.784 19.000 -0.069 0.000 0.822 32 A HN 1.141 nan 8.150 nan 0.000 0.444 33 A N -0.257 122.484 122.820 -0.133 0.000 1.908 33 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 33 A C 2.524 179.757 177.584 -0.585 0.000 1.181 33 A CA 2.339 54.286 52.037 -0.150 0.000 0.627 33 A CB -1.069 17.979 19.000 0.080 0.000 0.818 33 A HN 1.123 nan 8.150 nan 0.000 0.445 34 A N -0.094 122.224 122.820 -0.837 0.000 1.877 34 A HA -0.086 4.233 4.320 -0.000 0.000 0.216 34 A C 2.129 179.264 177.584 -0.749 0.000 1.186 34 A CA 1.562 52.778 52.037 -1.369 0.000 0.620 34 A CB -0.618 17.950 19.000 -0.721 0.000 0.822 34 A HN 0.503 nan 8.150 nan 0.000 0.443 35 I N -0.548 119.764 120.570 -0.430 0.000 2.226 35 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 35 I C 2.508 178.486 176.117 -0.231 0.000 1.100 35 I CA 1.873 63.005 61.300 -0.280 0.000 1.374 35 I CB -0.191 37.691 38.000 -0.197 0.000 1.057 35 I HN 0.358 nan 8.210 nan 0.000 0.413 36 K N 1.560 121.824 120.400 -0.226 0.000 2.025 36 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 36 K C 1.881 178.406 176.600 -0.126 0.000 1.049 36 K CA 1.855 58.056 56.287 -0.143 0.000 0.933 36 K CB -0.641 31.796 32.500 -0.105 0.000 0.714 36 K HN 0.241 nan 8.250 nan 0.000 0.438 37 G N 0.849 109.532 108.800 -0.194 0.000 2.777 37 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.211 37 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.211 37 G C 1.086 175.996 174.900 0.016 0.000 1.149 37 G CA 0.418 45.506 45.100 -0.020 0.000 0.785 37 G HN 0.522 nan 8.290 nan 0.000 0.536 38 K N 0.719 121.048 120.400 -0.120 0.000 2.074 38 K HA -0.004 4.316 4.320 -0.000 0.000 0.209 38 K C 2.317 178.926 176.600 0.016 0.000 1.048 38 K CA 1.552 57.810 56.287 -0.047 0.000 0.926 38 K CB -0.483 31.943 32.500 -0.124 0.000 0.713 38 K HN 0.099 nan 8.250 nan 0.000 0.444 39 A N 0.791 123.610 122.820 -0.001 0.000 2.209 39 A HA 0.040 4.360 4.320 -0.000 0.000 0.212 39 A C 1.569 179.171 177.584 0.030 0.000 1.158 39 A CA 1.003 53.048 52.037 0.013 0.000 0.742 39 A CB -0.167 18.834 19.000 0.001 0.000 0.790 39 A HN 0.364 nan 8.150 nan 0.000 0.472 40 S N -1.244 114.484 115.700 0.047 0.000 2.557 40 S HA 0.169 4.639 4.470 -0.000 0.000 0.223 40 S C -0.017 174.620 174.600 0.062 0.000 0.969 40 S CA -0.247 57.984 58.200 0.051 0.000 0.927 40 S CB -0.255 62.978 63.200 0.055 0.000 0.806 40 S HN 0.583 nan 8.310 nan 0.000 0.489 41 c N 1.659 120.305 118.600 0.077 0.000 2.417 41 c HA 0.493 5.063 4.570 -0.000 0.000 0.324 41 c C 1.916 176.043 174.090 0.062 0.000 1.240 41 c CA -0.800 55.576 56.329 0.078 0.000 1.632 41 c CB 1.077 43.669 42.510 0.137 0.000 2.241 41 c HN 0.585 nan 8.230 nan 0.000 0.499 42 T N -1.371 113.209 114.554 0.043 0.000 3.031 42 T HA 0.076 4.426 4.350 -0.000 0.000 0.254 42 T C 0.583 175.308 174.700 0.041 0.000 1.060 42 T CA 0.656 62.779 62.100 0.039 0.000 1.135 42 T CB -0.024 68.859 68.868 0.026 0.000 0.896 42 T HN 0.803 nan 8.240 nan 0.000 0.472 43 S N 0.516 116.237 115.700 0.034 0.000 2.594 43 S HA 0.715 5.185 4.470 -0.000 0.000 0.296 43 S C -0.991 173.630 174.600 0.035 0.000 1.124 43 S CA -1.023 57.197 58.200 0.033 0.000 1.011 43 S CB 1.202 64.411 63.200 0.014 0.000 1.016 43 S HN 0.370 nan 8.310 nan 0.000 0.485 44 I N 3.503 124.109 120.570 0.060 0.000 2.406 44 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 44 I C -0.740 175.402 176.117 0.041 0.000 0.999 44 I CA -0.916 60.440 61.300 0.093 0.000 1.124 44 I CB 1.748 39.848 38.000 0.167 0.000 1.289 44 I HN 0.614 nan 8.210 nan 0.000 0.441 45 I N 6.944 127.520 120.570 0.010 0.000 2.354 45 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 45 I C -0.569 175.566 176.117 0.030 0.000 0.989 45 I CA -0.516 60.779 61.300 -0.009 0.000 1.188 45 I CB 1.418 39.400 38.000 -0.031 0.000 1.342 45 I HN 0.315 nan 8.210 nan 0.000 0.457 46 L N 6.925 128.128 121.223 -0.033 0.000 2.297 46 L HA 0.386 4.725 4.340 -0.000 0.000 0.277 46 L C -0.033 176.865 176.870 0.046 0.000 1.040 46 L CA -0.147 54.680 54.840 -0.022 0.000 0.867 46 L CB 0.372 42.282 42.059 -0.247 0.000 1.244 46 L HN 0.611 nan 8.230 nan 0.000 0.433 47 N N 2.885 121.631 118.700 0.077 0.000 2.501 47 N HA 0.245 4.985 4.740 -0.000 0.000 0.245 47 N C 0.830 176.391 175.510 0.086 0.000 0.974 47 N CA 0.126 53.226 53.050 0.084 0.000 0.941 47 N CB 1.169 39.688 38.487 0.054 0.000 1.122 47 N HN 0.815 nan 8.380 nan 0.000 0.507 48 G N 3.676 112.541 108.800 0.109 0.000 2.283 48 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 48 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 48 G C 0.187 175.116 174.900 0.048 0.000 1.029 48 G CA -0.040 45.109 45.100 0.082 0.000 0.840 48 G HN 0.642 nan 8.290 nan 0.000 0.505 49 I N 0.147 120.747 120.570 0.050 0.000 2.556 49 I HA 0.161 4.331 4.170 -0.000 0.000 0.284 49 I C 0.900 176.974 176.117 -0.072 0.000 1.114 49 I CA -0.271 61.031 61.300 0.003 0.000 1.418 49 I CB 1.139 39.145 38.000 0.011 0.000 1.394 49 I HN -0.093 nan 8.210 nan 0.000 0.552 50 V N 7.968 127.842 119.914 -0.065 0.000 2.334 50 V HA 0.123 4.243 4.120 -0.000 0.000 0.267 50 V C 0.261 176.302 176.094 -0.090 0.000 1.040 50 V CA -0.619 61.624 62.300 -0.094 0.000 0.866 50 V CB 1.018 32.820 31.823 -0.036 0.000 1.019 50 V HN 0.377 nan 8.190 nan 0.000 0.468 51 V N 8.431 128.251 119.914 -0.158 0.000 2.470 51 V HA 0.187 4.307 4.120 -0.000 0.000 0.276 51 V C -1.955 174.169 176.094 0.050 0.000 1.040 51 V CA -1.582 60.695 62.300 -0.038 0.000 1.008 51 V CB 0.868 32.711 31.823 0.034 0.000 0.990 51 V HN 0.713 nan 8.190 nan 0.000 0.477 52 P HA 0.066 nan 4.420 nan 0.000 0.265 52 P C -0.022 177.283 177.300 0.009 0.000 1.187 52 P CA 0.205 63.306 63.100 0.000 0.000 0.766 52 P CB 0.411 32.086 31.700 -0.042 0.000 0.820 53 A N 3.525 126.349 122.820 0.006 0.000 2.565 53 A HA 0.367 4.687 4.320 -0.000 0.000 0.237 53 A C 1.621 179.047 177.584 -0.263 0.000 1.053 53 A CA 0.769 52.794 52.037 -0.020 0.000 0.755 53 A CB -1.327 17.669 19.000 -0.007 0.000 0.980 53 A HN 0.910 nan 8.150 nan 0.000 0.506 54 G N 1.318 109.784 108.800 -0.556 0.000 2.168 54 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.263 54 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.263 54 G C 0.508 174.461 174.900 -1.578 0.000 0.977 54 G CA 1.463 45.657 45.100 -1.509 0.000 0.659 54 G HN 2.422 nan 8.290 nan 0.000 0.533 55 T N -2.677 111.451 114.554 -0.709 0.000 2.930 55 T HA 0.715 5.065 4.350 -0.000 0.000 0.290 55 T C -0.218 174.557 174.700 0.125 0.000 1.052 55 T CA 0.205 62.117 62.100 -0.313 0.000 1.017 55 T CB 2.449 71.220 68.868 -0.162 0.000 1.137 55 T HN 0.318 nan 8.240 nan 0.000 0.511 56 T N 2.801 117.450 114.554 0.157 0.000 2.799 56 T HA 0.391 4.741 4.350 -0.000 0.000 0.286 56 T C -0.029 174.693 174.700 0.037 0.000 0.973 56 T CA -0.594 61.594 62.100 0.147 0.000 1.035 56 T CB 0.823 69.722 68.868 0.053 0.000 0.932 56 T HN 0.632 nan 8.240 nan 0.000 0.469 57 L N 4.418 125.676 121.223 0.058 0.000 2.574 57 L HA 0.169 4.509 4.340 -0.000 0.000 0.281 57 L C 0.126 176.887 176.870 -0.182 0.000 1.212 57 L CA -0.124 54.700 54.840 -0.027 0.000 1.082 57 L CB -0.872 41.235 42.059 0.080 0.000 1.362 57 L HN 0.492 nan 8.230 nan 0.000 0.451 58 D N 5.220 125.505 120.400 -0.192 0.000 2.422 58 D HA 0.087 4.727 4.640 -0.000 0.000 0.227 58 D C 0.201 176.307 176.300 -0.325 0.000 1.190 58 D CA -0.125 53.735 54.000 -0.233 0.000 0.905 58 D CB 0.573 41.285 40.800 -0.147 0.000 1.034 58 D HN 0.407 nan 8.370 nan 0.000 0.507 59 M N 2.816 122.100 119.600 -0.526 0.000 2.866 59 M HA 0.065 4.545 4.480 -0.000 0.000 0.319 59 M C 0.395 176.459 176.300 -0.394 0.000 1.244 59 M CA -0.206 54.721 55.300 -0.622 0.000 0.974 59 M CB -0.550 31.245 32.600 -1.342 0.000 1.291 59 M HN 0.234 nan 8.290 nan 0.000 0.513 60 T N -2.555 111.865 114.554 -0.224 0.000 2.882 60 T HA 0.546 4.896 4.350 -0.000 0.000 0.287 60 T C 1.198 175.869 174.700 -0.047 0.000 1.014 60 T CA 0.371 62.422 62.100 -0.081 0.000 1.049 60 T CB 1.451 70.294 68.868 -0.043 0.000 1.001 60 T HN 0.682 nan 8.240 nan 0.000 0.525 61 G N 1.241 110.044 108.800 0.005 0.000 2.221 61 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.265 61 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.265 61 G C -0.009 174.898 174.900 0.012 0.000 1.041 61 G CA 0.067 45.174 45.100 0.010 0.000 0.807 61 G HN 0.914 nan 8.290 nan 0.000 0.502 62 L N -0.400 120.842 121.223 0.032 0.000 2.461 62 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 62 L C 1.385 178.285 176.870 0.049 0.000 1.197 62 L CA -0.168 54.699 54.840 0.046 0.000 0.836 62 L CB 0.528 42.643 42.059 0.094 0.000 1.105 62 L HN 0.199 nan 8.230 nan 0.000 0.477 63 K N 1.701 122.127 120.400 0.043 0.000 2.448 63 K HA 0.002 4.321 4.320 -0.000 0.000 0.278 63 K C 0.273 176.902 176.600 0.049 0.000 1.009 63 K CA -0.122 56.189 56.287 0.040 0.000 0.995 63 K CB 0.701 33.222 32.500 0.036 0.000 0.917 63 K HN 0.609 nan 8.250 nan 0.000 0.481 64 S N 2.544 118.269 115.700 0.043 0.000 2.558 64 S HA 0.124 4.593 4.470 -0.000 0.000 0.293 64 S C 0.957 175.583 174.600 0.042 0.000 1.292 64 S CA 1.076 59.302 58.200 0.044 0.000 1.063 64 S CB -0.108 63.112 63.200 0.035 0.000 0.831 64 S HN 0.915 nan 8.310 nan 0.000 0.499 65 G N 3.258 112.086 108.800 0.046 0.000 2.143 65 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.249 65 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.249 65 G C 0.197 175.126 174.900 0.048 0.000 0.981 65 G CA 0.285 45.410 45.100 0.041 0.000 0.665 65 G HN 0.968 nan 8.290 nan 0.000 0.528 66 T N 1.711 116.304 114.554 0.064 0.000 2.901 66 T HA 0.487 4.837 4.350 -0.000 0.000 0.301 66 T C 0.510 175.259 174.700 0.081 0.000 1.012 66 T CA 0.868 63.012 62.100 0.074 0.000 1.135 66 T CB 1.241 70.164 68.868 0.092 0.000 0.936 66 T HN 0.204 nan 8.240 nan 0.000 0.539 67 T N 3.450 118.046 114.554 0.069 0.000 2.767 67 T HA 0.519 4.869 4.350 -0.000 0.000 0.284 67 T C -0.287 174.461 174.700 0.080 0.000 0.973 67 T CA -0.533 61.606 62.100 0.065 0.000 0.996 67 T CB 0.824 69.716 68.868 0.040 0.000 0.927 67 T HN 0.325 nan 8.240 nan 0.000 0.456 68 V N 3.698 123.669 119.914 0.094 0.000 2.540 68 V HA 0.576 4.696 4.120 -0.000 0.000 0.302 68 V C 0.026 176.140 176.094 0.033 0.000 1.035 68 V CA -0.769 61.587 62.300 0.092 0.000 0.873 68 V CB 2.035 34.005 31.823 0.245 0.000 0.992 68 V HN 0.934 nan 8.190 nan 0.000 0.428 69 T N 4.947 119.484 114.554 -0.029 0.000 2.840 69 T HA 0.587 4.937 4.350 -0.000 0.000 0.287 69 T C -0.626 174.021 174.700 -0.089 0.000 0.991 69 T CA -0.196 61.895 62.100 -0.014 0.000 0.964 69 T CB 0.701 69.574 68.868 0.007 0.000 0.954 69 T HN 0.280 nan 8.240 nan 0.000 0.438 70 F N 2.833 122.786 119.950 0.004 0.000 2.438 70 F HA 0.364 4.891 4.527 -0.000 0.000 0.356 70 F C 1.158 176.965 175.800 0.012 0.000 1.099 70 F CA -0.310 57.707 58.000 0.029 0.000 1.185 70 F CB 0.708 39.743 39.000 0.058 0.000 1.115 70 F HN 0.324 nan 8.300 nan 0.000 0.526 71 Q N 1.542 121.483 119.800 0.235 0.000 2.387 71 Q HA 0.600 4.939 4.340 -0.000 0.000 0.273 71 Q C 0.468 176.606 176.000 0.230 0.000 1.089 71 Q CA -0.538 55.387 55.803 0.204 0.000 0.824 71 Q CB 2.405 31.212 28.738 0.115 0.000 1.367 71 Q HN 0.901 nan 8.270 nan 0.000 0.443 72 G N 2.060 110.983 108.800 0.204 0.000 2.575 72 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.267 72 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.267 72 G C -0.596 174.412 174.900 0.181 0.000 1.264 72 G CA 0.131 45.325 45.100 0.157 0.000 0.935 72 G HN 0.566 nan 8.290 nan 0.000 0.568 73 K N 0.274 120.750 120.400 0.128 0.000 2.265 73 K HA 0.587 4.907 4.320 -0.000 0.000 0.267 73 K C -0.279 176.384 176.600 0.104 0.000 0.994 73 K CA -0.194 56.162 56.287 0.114 0.000 0.860 73 K CB 0.771 33.312 32.500 0.069 0.000 1.099 73 K HN 0.527 nan 8.250 nan 0.000 0.448 74 T N 3.166 117.800 114.554 0.135 0.000 2.806 74 T HA 0.261 4.611 4.350 -0.000 0.000 0.290 74 T C -0.164 174.475 174.700 -0.101 0.000 0.966 74 T CA -0.426 61.698 62.100 0.040 0.000 1.060 74 T CB 1.148 70.123 68.868 0.178 0.000 0.927 74 T HN 0.785 nan 8.240 nan 0.000 0.485 75 T N -0.012 114.362 114.554 -0.301 0.000 2.864 75 T HA 0.831 5.181 4.350 -0.000 0.000 0.289 75 T C -1.274 173.055 174.700 -0.619 0.000 1.082 75 T CA -0.885 61.062 62.100 -0.255 0.000 1.009 75 T CB 1.196 70.055 68.868 -0.015 0.000 1.234 75 T HN 0.318 nan 8.240 nan 0.000 0.526 76 F N -0.489 119.561 119.950 0.167 0.000 2.569 76 F HA 0.666 5.193 4.527 -0.000 0.000 0.312 76 F C 0.861 176.789 175.800 0.213 0.000 1.109 76 F CA -0.942 57.180 58.000 0.205 0.000 0.919 76 F CB 1.870 41.032 39.000 0.271 0.000 1.211 76 F HN 1.050 nan 8.300 nan 0.000 0.446 77 G N 0.433 109.424 108.800 0.319 0.000 2.636 77 G HA2 0.150 4.110 3.960 -0.000 0.000 0.246 77 G HA3 0.150 4.110 3.960 -0.000 0.000 0.246 77 G C -1.724 173.377 174.900 0.336 0.000 1.216 77 G CA -0.161 45.080 45.100 0.236 0.000 0.854 77 G HN 0.652 nan 8.290 nan 0.000 0.572 78 Y N 0.734 121.073 120.300 0.065 0.000 2.350 78 Y HA 0.552 5.102 4.550 -0.000 0.000 0.340 78 Y C 0.348 176.274 175.900 0.044 0.000 1.006 78 Y CA -0.379 57.688 58.100 -0.054 0.000 1.166 78 Y CB 0.866 39.115 38.460 -0.352 0.000 1.168 78 Y HN 0.480 nan 8.280 nan 0.000 0.502 79 K N 4.391 124.604 120.400 -0.312 0.000 2.527 79 K HA 0.292 4.612 4.320 -0.000 0.000 0.260 79 K C -1.486 175.108 176.600 -0.009 0.000 0.937 79 K CA -0.709 55.423 56.287 -0.258 0.000 0.826 79 K CB 1.500 33.898 32.500 -0.170 0.000 1.359 79 K HN 0.698 nan 8.250 nan 0.000 0.434 80 E N 4.383 124.566 120.200 -0.029 0.000 1.996 80 E HA 0.162 4.512 4.350 -0.000 0.000 0.280 80 E C -0.792 176.002 176.600 0.322 0.000 1.092 80 E CA -0.259 56.273 56.400 0.220 0.000 0.862 80 E CB 0.406 30.189 29.700 0.139 0.000 1.066 80 E HN 0.390 nan 8.360 nan 0.000 0.396 81 W N 1.760 123.071 121.300 0.019 0.000 2.923 81 W HA 0.297 4.957 4.660 -0.000 0.000 0.373 81 W C -0.363 176.113 176.519 -0.072 0.000 1.205 81 W CA -0.851 56.479 57.345 -0.025 0.000 1.180 81 W CB 0.336 29.777 29.460 -0.032 0.000 1.477 81 W HN 0.227 nan 8.180 nan 0.000 0.581 82 E N 0.825 120.835 120.200 -0.317 0.000 2.442 82 E HA 0.324 4.674 4.350 -0.000 0.000 0.195 82 E C 1.213 177.275 176.600 -0.897 0.000 1.030 82 E CA 0.944 57.059 56.400 -0.474 0.000 0.869 82 E CB 0.272 29.863 29.700 -0.182 0.000 0.857 82 E HN 0.741 nan 8.360 nan 0.000 0.505 83 G N 2.243 109.916 108.800 -1.877 0.000 2.632 83 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.224 83 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.224 83 G C -2.615 171.619 174.900 -1.109 0.000 1.341 83 G CA -0.561 43.408 45.100 -1.885 0.000 0.880 83 G HN 0.049 nan 8.290 nan 0.000 0.566 84 P HA 0.417 nan 4.420 nan 0.000 0.277 84 P C 1.259 178.208 177.300 -0.584 0.000 1.240 84 P CA -0.566 61.924 63.100 -1.017 0.000 0.798 84 P CB 0.845 31.662 31.700 -1.472 0.000 0.979 85 L N 0.840 121.762 121.223 -0.503 0.000 2.093 85 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 85 L C 1.114 177.934 176.870 -0.085 0.000 1.085 85 L CA 1.317 56.023 54.840 -0.223 0.000 0.755 85 L CB -0.290 41.438 42.059 -0.551 0.000 0.904 85 L HN 0.333 nan 8.230 nan 0.000 0.435 86 I N -1.659 118.691 120.570 -0.367 0.000 2.686 86 I HA 0.267 4.436 4.170 -0.000 0.000 0.295 86 I C -0.604 175.159 176.117 -0.590 0.000 1.114 86 I CA -0.279 60.788 61.300 -0.387 0.000 1.038 86 I CB 2.358 40.100 38.000 -0.430 0.000 1.238 86 I HN -0.232 nan 8.210 nan 0.000 0.420 87 S N 4.738 120.139 115.700 -0.498 0.000 2.548 87 S HA 0.766 5.236 4.470 -0.000 0.000 0.276 87 S C -1.543 172.823 174.600 -0.390 0.000 1.129 87 S CA -0.320 57.647 58.200 -0.388 0.000 0.931 87 S CB 0.983 64.037 63.200 -0.244 0.000 1.068 87 S HN 0.358 nan 8.310 nan 0.000 0.480 88 F N 2.289 122.112 119.950 -0.212 0.000 2.565 88 F HA 0.716 5.242 4.527 -0.000 0.000 0.313 88 F C 0.331 176.157 175.800 0.044 0.000 1.091 88 F CA -0.202 57.768 58.000 -0.049 0.000 0.915 88 F CB 2.457 41.485 39.000 0.046 0.000 1.208 88 F HN 0.626 nan 8.300 nan 0.000 0.453 89 S N 1.361 117.195 115.700 0.223 0.000 2.570 89 S HA 0.988 5.458 4.470 -0.000 0.000 0.270 89 S C -0.687 174.006 174.600 0.155 0.000 1.149 89 S CA -0.261 58.050 58.200 0.184 0.000 0.837 89 S CB 1.934 65.211 63.200 0.130 0.000 1.124 89 S HN 1.651 nan 8.310 nan 0.000 0.465 90 G N 0.309 109.188 108.800 0.132 0.000 2.369 90 G HA2 0.397 4.357 3.960 -0.000 0.000 0.295 90 G HA3 0.397 4.357 3.960 -0.000 0.000 0.295 90 G C -1.224 173.734 174.900 0.096 0.000 1.298 90 G CA -0.306 44.856 45.100 0.105 0.000 0.940 90 G HN 1.040 nan 8.290 nan 0.000 0.536 91 T N 1.191 115.791 114.554 0.077 0.000 2.856 91 T HA 0.581 4.930 4.350 -0.000 0.000 0.283 91 T C 0.320 175.057 174.700 0.061 0.000 1.008 91 T CA -0.082 62.056 62.100 0.063 0.000 0.997 91 T CB 1.227 70.123 68.868 0.047 0.000 0.992 91 T HN 1.011 nan 8.240 nan 0.000 0.454 92 N N 1.542 120.275 118.700 0.054 0.000 2.727 92 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 92 N C -0.750 174.795 175.510 0.058 0.000 1.048 92 N CA 0.469 53.548 53.050 0.048 0.000 0.714 92 N CB -1.001 37.508 38.487 0.036 0.000 0.959 92 N HN 0.461 nan 8.380 nan 0.000 0.544 93 I N 0.429 121.045 120.570 0.075 0.000 2.353 93 I HA 0.240 4.409 4.170 -0.000 0.000 0.293 93 I C 0.573 176.732 176.117 0.069 0.000 0.992 93 I CA -0.296 61.059 61.300 0.091 0.000 1.268 93 I CB 1.214 39.298 38.000 0.139 0.000 1.387 93 I HN -0.015 nan 8.210 nan 0.000 0.478 94 N N 7.148 125.884 118.700 0.060 0.000 2.443 94 N HA 0.495 5.235 4.740 -0.000 0.000 0.269 94 N C -0.762 174.769 175.510 0.034 0.000 0.985 94 N CA -0.341 52.734 53.050 0.042 0.000 0.921 94 N CB 2.416 40.921 38.487 0.031 0.000 1.195 94 N HN 0.424 nan 8.380 nan 0.000 0.492 95 I N 2.945 123.519 120.570 0.008 0.000 2.355 95 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 95 I C 0.123 176.277 176.117 0.061 0.000 0.999 95 I CA -0.626 60.669 61.300 -0.009 0.000 1.163 95 I CB 0.849 38.734 38.000 -0.191 0.000 1.316 95 I HN 0.452 nan 8.210 nan 0.000 0.454 96 N N 3.840 122.600 118.700 0.100 0.000 2.697 96 N HA 0.712 5.451 4.740 -0.000 0.000 0.272 96 N C -0.839 174.702 175.510 0.051 0.000 1.381 96 N CA -0.898 52.198 53.050 0.076 0.000 0.797 96 N CB 2.448 40.958 38.487 0.039 0.000 1.523 96 N HN 0.495 nan 8.380 nan 0.000 0.518 97 G N -0.901 107.843 108.800 -0.093 0.000 2.513 97 G HA2 0.632 4.592 3.960 -0.000 0.000 0.317 97 G HA3 0.632 4.592 3.960 -0.000 0.000 0.317 97 G C -0.597 174.211 174.900 -0.153 0.000 1.277 97 G CA -0.658 44.116 45.100 -0.543 0.000 0.955 97 G HN 0.744 nan 8.290 nan 0.000 0.484 98 A N 1.617 124.403 122.820 -0.057 0.000 2.346 98 A HA 0.640 4.960 4.320 -0.000 0.000 0.252 98 A C 1.123 178.853 177.584 0.242 0.000 1.089 98 A CA -0.027 52.075 52.037 0.109 0.000 0.797 98 A CB 0.454 19.517 19.000 0.106 0.000 1.047 98 A HN 1.236 nan 8.150 nan 0.000 0.494 99 S N -0.193 115.603 115.700 0.160 0.000 2.575 99 S HA 0.364 4.833 4.470 -0.000 0.000 0.295 99 S C 1.479 176.168 174.600 0.150 0.000 1.267 99 S CA 1.326 59.611 58.200 0.142 0.000 1.074 99 S CB -0.548 62.704 63.200 0.087 0.000 0.829 99 S HN 2.435 nan 8.310 nan 0.000 0.497 100 G N 3.340 112.215 108.800 0.125 0.000 2.179 100 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 100 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 100 G C 0.174 175.122 174.900 0.080 0.000 0.977 100 G CA 0.513 45.660 45.100 0.078 0.000 0.641 100 G HN 1.243 nan 8.290 nan 0.000 0.533 101 H N 0.946 120.071 119.070 0.091 0.000 2.679 101 H HA 0.678 5.234 4.556 -0.000 0.000 0.369 101 H C 0.176 175.566 175.328 0.102 0.000 1.178 101 H CA 0.794 56.912 56.048 0.117 0.000 1.419 101 H CB 1.326 31.189 29.762 0.169 0.000 1.458 101 H HN 0.818 nan 8.280 nan 0.000 0.605 102 S N 2.272 117.917 115.700 -0.091 0.000 2.579 102 S HA 0.571 5.040 4.470 -0.000 0.000 0.272 102 S C -0.751 173.911 174.600 0.103 0.000 1.141 102 S CA -1.075 57.041 58.200 -0.141 0.000 0.843 102 S CB 1.379 64.529 63.200 -0.083 0.000 1.122 102 S HN 0.624 nan 8.310 nan 0.000 0.468 103 I N 1.904 122.532 120.570 0.097 0.000 2.437 103 I HA 0.359 4.529 4.170 -0.000 0.000 0.279 103 I C -1.205 174.988 176.117 0.127 0.000 1.028 103 I CA -0.284 61.127 61.300 0.185 0.000 1.142 103 I CB 1.355 39.507 38.000 0.253 0.000 1.266 103 I HN 0.639 nan 8.210 nan 0.000 0.461 104 D N 5.372 125.870 120.400 0.162 0.000 2.427 104 D HA 0.256 4.896 4.640 -0.000 0.000 0.226 104 D C 0.520 176.953 176.300 0.222 0.000 1.076 104 D CA -0.438 53.628 54.000 0.110 0.000 0.849 104 D CB 1.390 42.234 40.800 0.074 0.000 1.052 104 D HN 0.492 nan 8.370 nan 0.000 0.515 105 C N 2.485 121.848 119.300 0.106 0.000 2.562 105 C HA 0.059 4.519 4.460 -0.000 0.000 0.266 105 C C 1.217 176.312 174.990 0.174 0.000 1.382 105 C CA -0.298 58.796 59.018 0.126 0.000 1.742 105 C CB -1.523 26.052 27.740 -0.275 0.000 1.812 105 C HN 0.771 nan 8.230 nan 0.000 0.559 106 Q N 0.675 120.513 119.800 0.064 0.000 2.431 106 Q HA -0.183 4.156 4.340 -0.000 0.000 0.344 106 Q C 0.986 176.925 176.000 -0.102 0.000 1.384 106 Q CA 0.644 56.431 55.803 -0.025 0.000 0.984 106 Q CB -1.356 27.399 28.738 0.029 0.000 1.204 106 Q HN 0.691 nan 8.270 nan 0.000 0.392 107 G N -0.361 108.212 108.800 -0.378 0.000 2.470 107 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 107 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 107 G C 1.251 175.315 174.900 -1.394 0.000 1.121 107 G CA 0.788 45.466 45.100 -0.703 0.000 0.766 107 G HN 0.891 nan 8.290 nan 0.000 0.553 108 S N 0.670 115.505 115.700 -1.441 0.000 2.440 108 S HA -0.132 4.338 4.470 -0.000 0.000 0.238 108 S C 2.175 176.600 174.600 -0.293 0.000 1.010 108 S CA 1.071 58.839 58.200 -0.719 0.000 0.972 108 S CB -0.340 62.712 63.200 -0.247 0.000 0.774 108 S HN 0.517 nan 8.310 nan 0.000 0.501 109 R N -0.201 120.111 120.500 -0.313 0.000 2.120 109 R HA 0.009 4.349 4.340 -0.000 0.000 0.234 109 R C 1.929 178.060 176.300 -0.282 0.000 1.123 109 R CA 1.755 57.594 56.100 -0.435 0.000 0.975 109 R CB -0.217 29.643 30.300 -0.734 0.000 0.866 109 R HN 0.604 nan 8.270 nan 0.000 0.446 110 W N -0.723 120.588 121.300 0.017 0.000 2.640 110 W HA 0.074 4.733 4.660 -0.000 0.000 0.271 110 W C 0.057 176.685 176.519 0.181 0.000 1.218 110 W CA -0.800 56.638 57.345 0.155 0.000 1.382 110 W CB -0.240 29.287 29.460 0.112 0.000 1.067 110 W HN -0.008 nan 8.180 nan 0.000 0.590 111 W N 3.838 125.328 121.300 0.317 0.000 2.435 111 W HA -0.006 4.653 4.660 -0.000 0.000 0.337 111 W C 0.631 177.225 176.519 0.126 0.000 1.300 111 W CA 0.312 57.766 57.345 0.182 0.000 1.298 111 W CB -0.463 29.074 29.460 0.129 0.000 1.217 111 W HN 0.144 nan 8.180 nan 0.000 0.565 112 D N -0.998 119.593 120.400 0.318 0.000 2.672 112 D HA 0.060 4.699 4.640 -0.000 0.000 0.287 112 D C 0.479 176.833 176.300 0.091 0.000 1.559 112 D CA -0.190 53.917 54.000 0.179 0.000 0.796 112 D CB -0.258 40.637 40.800 0.158 0.000 1.181 112 D HN 0.173 nan 8.370 nan 0.000 0.458 113 S N -0.541 115.199 115.700 0.068 0.000 2.981 113 S HA -0.249 4.221 4.470 -0.000 0.000 0.274 113 S C 1.073 175.530 174.600 -0.239 0.000 1.297 113 S CA 1.563 59.727 58.200 -0.060 0.000 1.266 113 S CB -1.253 61.911 63.200 -0.059 0.000 1.542 113 S HN 0.543 nan 8.310 nan 0.000 0.674 114 K N 0.525 120.866 120.400 -0.099 0.000 2.412 114 K HA 0.412 4.732 4.320 -0.000 0.000 0.202 114 K C 1.586 178.233 176.600 0.077 0.000 1.102 114 K CA 0.374 56.588 56.287 -0.123 0.000 1.027 114 K CB 0.611 33.100 32.500 -0.018 0.000 0.931 114 K HN 0.451 nan 8.250 nan 0.000 0.557 115 G N 1.866 110.779 108.800 0.189 0.000 2.634 115 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.309 115 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.309 115 G C 0.759 175.756 174.900 0.162 0.000 1.265 115 G CA 0.879 46.127 45.100 0.246 0.000 0.998 115 G HN 0.356 nan 8.290 nan 0.000 0.551 116 S N 0.007 115.786 115.700 0.132 0.000 2.605 116 S HA 0.189 4.659 4.470 -0.000 0.000 0.217 116 S C 1.126 175.777 174.600 0.085 0.000 0.958 116 S CA 0.997 59.242 58.200 0.075 0.000 0.919 116 S CB 0.102 63.322 63.200 0.034 0.000 0.780 116 S HN 0.632 nan 8.310 nan 0.000 0.507 117 N N 0.749 119.521 118.700 0.120 0.000 2.187 117 N HA 0.490 5.230 4.740 -0.000 0.000 0.212 117 N C 0.400 175.956 175.510 0.076 0.000 1.152 117 N CA 0.100 53.211 53.050 0.101 0.000 0.872 117 N CB 1.226 39.792 38.487 0.132 0.000 1.025 117 N HN 0.518 nan 8.380 nan 0.000 0.514 118 G N -1.492 107.353 108.800 0.074 0.000 2.320 118 G HA2 0.435 4.395 3.960 -0.000 0.000 0.296 118 G HA3 0.435 4.395 3.960 -0.000 0.000 0.296 118 G C -0.053 174.890 174.900 0.072 0.000 1.306 118 G CA -0.295 44.841 45.100 0.059 0.000 0.836 118 G HN 0.291 nan 8.290 nan 0.000 0.517 119 G N -0.301 108.539 108.800 0.067 0.000 2.566 119 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.280 119 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.280 119 G C 0.358 175.323 174.900 0.108 0.000 1.225 119 G CA 0.738 45.889 45.100 0.085 0.000 0.966 119 G HN 1.092 nan 8.290 nan 0.000 0.560 120 K N 0.839 121.328 120.400 0.149 0.000 2.414 120 K HA 0.391 4.711 4.320 -0.000 0.000 0.272 120 K C 0.433 177.136 176.600 0.171 0.000 0.993 120 K CA 0.536 56.934 56.287 0.185 0.000 0.964 120 K CB 0.227 32.895 32.500 0.279 0.000 0.925 120 K HN 0.486 nan 8.250 nan 0.000 0.487 121 T N 3.637 118.283 114.554 0.153 0.000 2.834 121 T HA 0.083 4.432 4.350 -0.000 0.000 0.298 121 T C -0.132 174.633 174.700 0.108 0.000 0.966 121 T CA -0.039 62.124 62.100 0.106 0.000 1.141 121 T CB 0.155 69.081 68.868 0.097 0.000 0.905 121 T HN 0.323 nan 8.240 nan 0.000 0.535 122 K N 4.482 124.859 120.400 -0.039 0.000 2.345 122 K HA 0.424 4.744 4.320 -0.000 0.000 0.255 122 K C -2.762 173.550 176.600 -0.479 0.000 0.934 122 K CA -2.238 53.880 56.287 -0.280 0.000 0.801 122 K CB 2.003 34.406 32.500 -0.162 0.000 1.137 122 K HN 0.293 nan 8.250 nan 0.000 0.424 123 P HA 0.088 nan 4.420 nan 0.000 0.281 123 P C -0.855 176.058 177.300 -0.646 0.000 1.252 123 P CA -0.362 62.210 63.100 -0.880 0.000 0.778 123 P CB 0.710 31.717 31.700 -1.155 0.000 0.895 124 K N 2.304 122.395 120.400 -0.516 0.000 2.414 124 K HA 0.002 4.322 4.320 -0.000 0.000 0.272 124 K C 0.747 177.123 176.600 -0.375 0.000 0.993 124 K CA 0.078 56.172 56.287 -0.322 0.000 0.964 124 K CB 0.191 32.605 32.500 -0.143 0.000 0.925 124 K HN 0.403 nan 8.250 nan 0.000 0.487 125 F N 2.436 122.158 119.950 -0.381 0.000 2.092 125 F HA 0.107 4.634 4.527 -0.000 0.000 0.286 125 F C 0.271 175.886 175.800 -0.310 0.000 1.116 125 F CA 0.652 58.402 58.000 -0.416 0.000 1.185 125 F CB 0.141 38.908 39.000 -0.389 0.000 1.034 125 F HN 0.391 nan 8.300 nan 0.000 0.479 126 F N 1.057 120.501 119.950 -0.843 0.000 2.553 126 F HA 0.356 4.883 4.527 -0.000 0.000 0.335 126 F C -1.726 173.961 175.800 -0.187 0.000 1.148 126 F CA -1.382 56.091 58.000 -0.879 0.000 0.963 126 F CB 0.474 38.569 39.000 -1.508 0.000 1.217 126 F HN -0.158 nan 8.300 nan 0.000 0.441 127 Y N 5.059 125.150 120.300 -0.349 0.000 2.556 127 Y HA 0.474 5.023 4.550 -0.000 0.000 0.352 127 Y C 0.516 176.372 175.900 -0.073 0.000 1.006 127 Y CA -1.374 56.463 58.100 -0.438 0.000 1.277 127 Y CB 0.689 38.669 38.460 -0.801 0.000 1.136 127 Y HN 0.668 nan 8.280 nan 0.000 0.523 128 A N 5.573 128.691 122.820 0.496 0.000 3.078 128 A HA 0.298 4.618 4.320 -0.000 0.000 0.279 128 A C -0.328 177.548 177.584 0.487 0.000 1.594 128 A CA -0.325 52.051 52.037 0.564 0.000 1.301 128 A CB -0.939 18.413 19.000 0.587 0.000 1.162 128 A HN 0.848 nan 8.150 nan 0.000 0.585 129 H N 0.081 119.268 119.070 0.195 0.000 2.524 129 H HA 0.337 4.893 4.556 -0.000 0.000 0.353 129 H C 0.365 175.753 175.328 0.099 0.000 1.136 129 H CA -0.599 55.502 56.048 0.089 0.000 1.193 129 H CB 1.350 31.121 29.762 0.015 0.000 1.558 129 H HN 0.636 nan 8.280 nan 0.000 0.515 130 S N 1.614 117.417 115.700 0.173 0.000 3.682 130 S HA -0.182 4.288 4.470 -0.000 0.000 0.354 130 S C -0.103 174.575 174.600 0.131 0.000 1.034 130 S CA 0.162 58.432 58.200 0.118 0.000 1.084 130 S CB -1.372 61.892 63.200 0.107 0.000 0.903 130 S HN 0.434 nan 8.310 nan 0.000 0.470 131 L N 0.978 122.287 121.223 0.144 0.000 2.275 131 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 131 L C 0.379 177.306 176.870 0.094 0.000 1.046 131 L CA -0.159 54.764 54.840 0.137 0.000 0.805 131 L CB 1.164 43.325 42.059 0.170 0.000 1.193 131 L HN 0.094 nan 8.230 nan 0.000 0.426 132 K N 2.073 122.521 120.400 0.079 0.000 2.345 132 K HA 0.396 4.716 4.320 -0.000 0.000 0.255 132 K C -0.005 176.626 176.600 0.051 0.000 0.934 132 K CA -0.672 55.648 56.287 0.056 0.000 0.801 132 K CB 1.819 34.346 32.500 0.046 0.000 1.137 132 K HN 0.483 nan 8.250 nan 0.000 0.424 133 S N 0.917 116.641 115.700 0.041 0.000 3.559 133 S HA -0.151 4.319 4.470 -0.000 0.000 0.369 133 S C -0.385 174.242 174.600 0.044 0.000 0.987 133 S CA 0.698 58.918 58.200 0.034 0.000 1.187 133 S CB -1.173 62.042 63.200 0.025 0.000 0.914 133 S HN 0.665 nan 8.310 nan 0.000 0.480 134 S N 1.193 116.927 115.700 0.056 0.000 2.677 134 S HA 0.741 5.211 4.470 -0.000 0.000 0.304 134 S C -0.136 174.507 174.600 0.072 0.000 1.108 134 S CA -0.995 57.245 58.200 0.067 0.000 0.944 134 S CB 1.288 64.539 63.200 0.085 0.000 1.127 134 S HN 0.463 nan 8.310 nan 0.000 0.511 135 N N 0.610 119.354 118.700 0.074 0.000 2.235 135 N HA 0.514 5.253 4.740 -0.000 0.000 0.293 135 N C -1.615 173.933 175.510 0.063 0.000 1.083 135 N CA -0.377 52.733 53.050 0.100 0.000 0.801 135 N CB 1.950 40.515 38.487 0.131 0.000 1.559 135 N HN 0.417 nan 8.380 nan 0.000 0.472 136 I N 1.532 122.131 120.570 0.048 0.000 2.406 136 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 136 I C -0.402 175.741 176.117 0.043 0.000 0.999 136 I CA -0.422 60.873 61.300 -0.008 0.000 1.124 136 I CB 1.447 39.369 38.000 -0.130 0.000 1.289 136 I HN 0.155 nan 8.210 nan 0.000 0.441 137 K N 3.991 124.426 120.400 0.060 0.000 2.507 137 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 137 K C 0.379 177.030 176.600 0.084 0.000 0.943 137 K CA -0.555 55.788 56.287 0.092 0.000 0.794 137 K CB 2.057 34.600 32.500 0.071 0.000 1.188 137 K HN 0.845 nan 8.250 nan 0.000 0.428 138 G N 2.212 111.071 108.800 0.099 0.000 2.155 138 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 138 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 138 G C 0.108 175.152 174.900 0.240 0.000 0.983 138 G CA -0.092 45.092 45.100 0.141 0.000 0.676 138 G HN 0.459 nan 8.290 nan 0.000 0.528 139 L N 0.288 121.636 121.223 0.207 0.000 2.490 139 L HA 0.227 4.567 4.340 -0.000 0.000 0.274 139 L C 0.647 177.693 176.870 0.294 0.000 1.201 139 L CA -0.185 54.857 54.840 0.336 0.000 0.869 139 L CB 0.517 42.726 42.059 0.250 0.000 1.123 139 L HN 0.220 nan 8.230 nan 0.000 0.484 140 N N 3.159 122.022 118.700 0.272 0.000 2.621 140 N HA 0.347 5.087 4.740 -0.000 0.000 0.237 140 N C -1.198 174.316 175.510 0.006 0.000 0.997 140 N CA -0.348 52.700 53.050 -0.003 0.000 0.918 140 N CB 1.121 39.425 38.487 -0.304 0.000 1.122 140 N HN 0.253 nan 8.380 nan 0.000 0.510 141 V N 4.001 123.937 119.914 0.037 0.000 2.459 141 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 141 V C -0.206 175.833 176.094 -0.091 0.000 1.029 141 V CA -0.702 61.568 62.300 -0.050 0.000 0.874 141 V CB 1.349 33.126 31.823 -0.078 0.000 0.985 141 V HN 0.447 nan 8.190 nan 0.000 0.438 142 L N 4.161 125.312 121.223 -0.120 0.000 2.386 142 L HA 0.618 4.958 4.340 -0.000 0.000 0.271 142 L C 0.124 176.951 176.870 -0.073 0.000 0.993 142 L CA -0.611 54.195 54.840 -0.057 0.000 0.819 142 L CB 1.857 43.910 42.059 -0.010 0.000 1.294 142 L HN 0.622 nan 8.230 nan 0.000 0.414 143 N N 0.444 119.170 118.700 0.044 0.000 2.696 143 N HA -0.152 4.588 4.740 -0.000 0.000 0.256 143 N C -0.112 175.406 175.510 0.014 0.000 1.031 143 N CA 1.130 54.280 53.050 0.167 0.000 0.730 143 N CB -1.160 37.340 38.487 0.021 0.000 0.894 143 N HN 0.906 nan 8.380 nan 0.000 0.544 144 T N -2.820 111.714 114.554 -0.033 0.000 2.930 144 T HA 0.284 4.634 4.350 -0.000 0.000 0.306 144 T C -1.161 173.569 174.700 0.050 0.000 1.045 144 T CA -1.264 60.715 62.100 -0.200 0.000 1.134 144 T CB 1.728 70.411 68.868 -0.309 0.000 0.961 144 T HN -0.104 nan 8.240 nan 0.000 0.545 145 P HA -0.053 nan 4.420 nan 0.000 0.215 145 P C 1.060 178.437 177.300 0.128 0.000 1.157 145 P CA 1.268 64.267 63.100 -0.169 0.000 0.868 145 P CB -0.032 31.136 31.700 -0.887 0.000 0.788 146 V N -5.814 114.072 119.914 -0.046 0.000 6.955 146 V HA 0.330 4.450 4.120 -0.000 0.000 0.256 146 V C -0.474 175.591 176.094 -0.048 0.000 1.615 146 V CA -0.804 61.489 62.300 -0.011 0.000 0.750 146 V CB -0.845 30.949 31.823 -0.049 0.000 1.819 146 V HN -0.333 nan 8.190 nan 0.000 0.345 147 Q N 0.906 120.673 119.800 -0.055 0.000 2.361 147 Q HA 0.626 4.966 4.340 -0.000 0.000 0.276 147 Q C 0.692 176.682 176.000 -0.017 0.000 1.022 147 Q CA 0.819 56.601 55.803 -0.036 0.000 0.898 147 Q CB 1.040 29.777 28.738 -0.002 0.000 1.246 147 Q HN 0.823 nan 8.270 nan 0.000 0.410 148 A N 2.473 125.281 122.820 -0.020 0.000 1.991 148 A HA 0.196 4.516 4.320 -0.000 0.000 0.217 148 A C -0.259 177.322 177.584 -0.006 0.000 1.487 148 A CA 0.404 52.446 52.037 0.009 0.000 0.603 148 A CB -0.084 18.874 19.000 -0.071 0.000 1.112 148 A HN 0.626 nan 8.150 nan 0.000 0.492 149 F N 0.612 120.579 119.950 0.029 0.000 2.405 149 F HA 0.484 5.011 4.527 -0.000 0.000 0.355 149 F C 0.703 176.603 175.800 0.167 0.000 1.121 149 F CA -0.133 57.928 58.000 0.102 0.000 1.112 149 F CB 1.627 40.655 39.000 0.046 0.000 1.126 149 F HN 0.119 nan 8.300 nan 0.000 0.481 150 S N 5.437 121.364 115.700 0.378 0.000 2.422 150 S HA 0.615 5.085 4.470 -0.000 0.000 0.308 150 S C -0.599 174.240 174.600 0.399 0.000 1.097 150 S CA -0.528 57.864 58.200 0.321 0.000 1.099 150 S CB -0.063 63.290 63.200 0.256 0.000 0.976 150 S HN 0.508 nan 8.310 nan 0.000 0.471 151 I N 5.869 126.614 120.570 0.291 0.000 2.328 151 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 151 I C 0.132 176.292 176.117 0.071 0.000 1.012 151 I CA -0.481 60.964 61.300 0.240 0.000 1.195 151 I CB 1.035 39.142 38.000 0.178 0.000 1.350 151 I HN 0.561 nan 8.210 nan 0.000 0.464 152 N N 3.488 122.174 118.700 -0.025 0.000 2.308 152 N HA 0.173 4.913 4.740 -0.000 0.000 0.283 152 N C -0.408 174.979 175.510 -0.205 0.000 1.105 152 N CA -0.244 52.636 53.050 -0.284 0.000 0.840 152 N CB 2.221 40.255 38.487 -0.755 0.000 1.633 152 N HN 0.502 nan 8.380 nan 0.000 0.476 153 S N -0.553 115.066 115.700 -0.135 0.000 3.581 153 S HA -0.188 4.282 4.470 -0.000 0.000 0.354 153 S C -0.111 174.485 174.600 -0.006 0.000 1.059 153 S CA 0.905 59.065 58.200 -0.067 0.000 1.060 153 S CB -1.516 61.638 63.200 -0.077 0.000 0.908 153 S HN 0.811 nan 8.310 nan 0.000 0.475 154 A N 0.618 123.443 122.820 0.009 0.000 2.312 154 A HA 0.717 5.037 4.320 -0.000 0.000 0.326 154 A C 0.338 177.937 177.584 0.025 0.000 1.172 154 A CA -0.347 51.715 52.037 0.042 0.000 0.821 154 A CB 0.995 20.034 19.000 0.066 0.000 1.166 154 A HN 0.303 nan 8.150 nan 0.000 0.493 155 T N 1.820 116.393 114.554 0.031 0.000 2.864 155 T HA 0.542 4.891 4.350 -0.000 0.000 0.299 155 T C -0.682 174.032 174.700 0.023 0.000 1.011 155 T CA 0.206 62.318 62.100 0.020 0.000 0.975 155 T CB 0.684 69.562 68.868 0.017 0.000 0.962 155 T HN 1.067 nan 8.240 nan 0.000 0.448 156 T N 2.717 117.281 114.554 0.016 0.000 2.923 156 T HA -0.154 4.196 4.350 -0.000 0.000 0.463 156 T C -0.565 174.151 174.700 0.026 0.000 0.780 156 T CA -0.013 62.096 62.100 0.015 0.000 2.436 156 T CB -1.180 67.694 68.868 0.009 0.000 1.675 156 T HN 0.550 nan 8.240 nan 0.000 0.598 157 L N 2.459 123.696 121.223 0.023 0.000 2.376 157 L HA 0.760 5.100 4.340 -0.000 0.000 0.275 157 L C 0.332 177.200 176.870 -0.002 0.000 0.987 157 L CA 0.048 54.903 54.840 0.025 0.000 0.828 157 L CB 1.544 43.621 42.059 0.030 0.000 1.249 157 L HN 0.505 nan 8.230 nan 0.000 0.409 158 G N 4.135 112.951 108.800 0.027 0.000 2.356 158 G HA2 0.575 4.535 3.960 -0.000 0.000 0.298 158 G HA3 0.575 4.535 3.960 -0.000 0.000 0.298 158 G C -1.335 173.471 174.900 -0.158 0.000 1.145 158 G CA -0.412 44.663 45.100 -0.041 0.000 0.850 158 G HN 0.502 nan 8.290 nan 0.000 0.487 159 V N 3.092 122.718 119.914 -0.479 0.000 2.398 159 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 159 V C -1.319 174.462 176.094 -0.521 0.000 1.014 159 V CA -0.779 61.277 62.300 -0.407 0.000 0.838 159 V CB 0.305 31.842 31.823 -0.476 0.000 1.018 159 V HN 0.675 nan 8.190 nan 0.000 0.432 160 Y N 2.173 122.383 120.300 -0.149 0.000 2.352 160 Y HA 0.474 5.024 4.550 -0.000 0.000 0.339 160 Y C 0.787 176.630 175.900 -0.095 0.000 0.992 160 Y CA -0.915 57.115 58.100 -0.116 0.000 1.100 160 Y CB 1.460 39.888 38.460 -0.053 0.000 1.192 160 Y HN 0.726 nan 8.280 nan 0.000 0.458 161 D N 0.670 121.091 120.400 0.034 0.000 2.751 161 D HA -0.157 4.483 4.640 -0.000 0.000 0.233 161 D C -0.668 175.659 176.300 0.044 0.000 1.149 161 D CA 0.463 54.484 54.000 0.036 0.000 0.682 161 D CB -1.269 39.572 40.800 0.068 0.000 1.068 161 D HN 0.171 nan 8.370 nan 0.000 0.429 162 V N 0.772 120.698 119.914 0.019 0.000 2.614 162 V HA 0.194 4.314 4.120 -0.000 0.000 0.291 162 V C 1.181 177.336 176.094 0.102 0.000 1.049 162 V CA -0.158 62.179 62.300 0.062 0.000 1.038 162 V CB 1.335 33.161 31.823 0.005 0.000 0.980 162 V HN 0.088 nan 8.190 nan 0.000 0.481 163 I N 6.212 126.845 120.570 0.106 0.000 2.339 163 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 163 I C -0.462 175.706 176.117 0.085 0.000 0.994 163 I CA -0.216 61.134 61.300 0.083 0.000 1.191 163 I CB 1.391 39.423 38.000 0.053 0.000 1.343 163 I HN 0.420 nan 8.210 nan 0.000 0.458 164 I N 5.563 126.170 120.570 0.063 0.000 2.420 164 I HA 0.229 4.399 4.170 -0.000 0.000 0.282 164 I C -0.703 175.415 176.117 0.002 0.000 1.019 164 I CA -0.300 61.012 61.300 0.019 0.000 1.130 164 I CB 1.411 39.400 38.000 -0.019 0.000 1.262 164 I HN 0.463 nan 8.210 nan 0.000 0.454 165 D N 6.029 126.427 120.400 -0.003 0.000 2.472 165 D HA 0.227 4.867 4.640 -0.000 0.000 0.234 165 D C -0.067 176.248 176.300 0.025 0.000 1.088 165 D CA -0.228 53.777 54.000 0.008 0.000 0.882 165 D CB 0.669 41.478 40.800 0.015 0.000 1.037 165 D HN 0.315 nan 8.370 nan 0.000 0.520 166 N N 1.294 120.000 118.700 0.010 0.000 2.273 166 N HA -0.040 4.700 4.740 -0.000 0.000 0.231 166 N C 1.529 177.015 175.510 -0.040 0.000 1.134 166 N CA 0.019 53.089 53.050 0.032 0.000 0.856 166 N CB 0.698 39.165 38.487 -0.034 0.000 1.068 166 N HN 0.371 nan 8.380 nan 0.000 0.510 167 S N 0.066 115.760 115.700 -0.009 0.000 2.400 167 S HA -0.163 4.307 4.470 -0.000 0.000 0.232 167 S C 2.070 176.660 174.600 -0.017 0.000 1.025 167 S CA 1.016 59.201 58.200 -0.025 0.000 0.993 167 S CB -0.196 63.004 63.200 0.000 0.000 0.808 167 S HN 0.270 nan 8.310 nan 0.000 0.478 168 A N 1.754 124.612 122.820 0.064 0.000 2.024 168 A HA 0.187 4.507 4.320 -0.000 0.000 0.220 168 A C 2.343 179.949 177.584 0.036 0.000 1.164 168 A CA 1.444 53.563 52.037 0.138 0.000 0.643 168 A CB -1.693 17.484 19.000 0.296 0.000 0.806 168 A HN 0.698 nan 8.150 nan 0.000 0.451 169 G N -0.175 108.418 108.800 -0.345 0.000 2.448 169 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 169 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 169 G C 1.018 175.659 174.900 -0.433 0.000 1.127 169 G CA 1.086 45.619 45.100 -0.946 0.000 0.766 169 G HN 0.486 nan 8.290 nan 0.000 0.552 170 D N 0.685 120.948 120.400 -0.227 0.000 2.149 170 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 170 D C 2.572 178.829 176.300 -0.073 0.000 0.990 170 D CA 1.623 55.547 54.000 -0.127 0.000 0.839 170 D CB -0.103 40.651 40.800 -0.076 0.000 0.948 170 D HN 0.520 nan 8.370 nan 0.000 0.460 171 S N -1.508 114.169 115.700 -0.038 0.000 2.663 171 S HA 0.565 5.035 4.470 -0.000 0.000 0.243 171 S C 0.873 175.502 174.600 0.049 0.000 1.009 171 S CA -0.134 58.070 58.200 0.007 0.000 0.988 171 S CB 1.087 64.299 63.200 0.020 0.000 0.896 171 S HN 0.156 nan 8.310 nan 0.000 0.502 172 A N 0.331 123.188 122.820 0.061 0.000 2.592 172 A HA 0.732 5.052 4.320 -0.000 0.000 0.290 172 A C 1.177 178.897 177.584 0.227 0.000 0.998 172 A CA -0.007 52.149 52.037 0.199 0.000 0.983 172 A CB -0.403 18.829 19.000 0.387 0.000 1.240 172 A HN 1.450 nan 8.150 nan 0.000 0.535 173 G N -0.632 108.188 108.800 0.033 0.000 2.132 173 G HA2 0.040 4.000 3.960 -0.000 0.000 0.228 173 G HA3 0.040 4.000 3.960 -0.000 0.000 0.228 173 G C 0.726 175.540 174.900 -0.144 0.000 1.000 173 G CA 0.171 45.284 45.100 0.021 0.000 0.693 173 G HN 1.579 nan 8.290 nan 0.000 0.515 174 G N -0.513 107.930 108.800 -0.595 0.000 2.398 174 G HA2 0.534 4.494 3.960 -0.000 0.000 0.246 174 G HA3 0.534 4.494 3.960 -0.000 0.000 0.246 174 G C -0.395 174.300 174.900 -0.341 0.000 1.289 174 G CA 0.668 45.156 45.100 -1.019 0.000 0.869 174 G HN 1.130 nan 8.290 nan 0.000 0.543 175 H N 0.053 118.924 119.070 -0.332 0.000 3.112 175 H HA 0.223 4.779 4.556 -0.000 0.000 0.347 175 H C 0.330 175.590 175.328 -0.114 0.000 1.188 175 H CA -0.478 55.472 56.048 -0.163 0.000 1.240 175 H CB 0.719 30.440 29.762 -0.068 0.000 1.920 175 H HN 0.731 nan 8.280 nan 0.000 0.535 176 N N 1.769 120.186 118.700 -0.472 0.000 2.735 176 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 176 N C -0.588 174.822 175.510 -0.168 0.000 1.083 176 N CA 0.971 53.859 53.050 -0.270 0.000 0.703 176 N CB -0.719 37.701 38.487 -0.111 0.000 1.005 176 N HN 0.671 nan 8.380 nan 0.000 0.550 177 T N -2.875 111.553 114.554 -0.209 0.000 3.256 177 T HA 0.173 4.523 4.350 -0.000 0.000 0.237 177 T C -0.124 174.482 174.700 -0.155 0.000 0.908 177 T CA -0.744 61.266 62.100 -0.150 0.000 0.966 177 T CB -0.036 68.730 68.868 -0.170 0.000 1.134 177 T HN 0.034 nan 8.240 nan 0.000 0.573 178 D N 1.630 121.945 120.400 -0.142 0.000 2.571 178 D HA 0.268 4.908 4.640 -0.000 0.000 0.231 178 D C 1.257 177.489 176.300 -0.114 0.000 1.133 178 D CA 0.322 54.254 54.000 -0.114 0.000 0.862 178 D CB 0.623 41.385 40.800 -0.063 0.000 1.179 178 D HN 0.410 nan 8.370 nan 0.000 0.474 179 A N 2.263 124.998 122.820 -0.142 0.000 1.855 179 A HA 0.081 4.401 4.320 -0.000 0.000 0.213 179 A C 0.308 177.567 177.584 -0.542 0.000 1.195 179 A CA 0.738 52.573 52.037 -0.338 0.000 0.610 179 A CB 0.058 18.869 19.000 -0.314 0.000 0.837 179 A HN 0.460 nan 8.150 nan 0.000 0.444 180 F N 0.568 120.584 119.950 0.109 0.000 2.579 180 F HA 0.396 4.923 4.527 -0.000 0.000 0.325 180 F C -1.350 174.484 175.800 0.057 0.000 1.162 180 F CA -1.267 56.802 58.000 0.115 0.000 0.946 180 F CB 1.736 40.780 39.000 0.074 0.000 1.211 180 F HN -0.026 nan 8.300 nan 0.000 0.447 181 D N 3.313 123.849 120.400 0.226 0.000 2.303 181 D HA 0.524 5.164 4.640 -0.000 0.000 0.236 181 D C -0.742 175.631 176.300 0.120 0.000 1.068 181 D CA -0.131 53.944 54.000 0.125 0.000 0.830 181 D CB 2.738 43.589 40.800 0.085 0.000 1.109 181 D HN 0.144 nan 8.370 nan 0.000 0.496 182 V N 1.266 121.218 119.914 0.064 0.000 2.540 182 V HA 0.850 4.970 4.120 -0.000 0.000 0.302 182 V C 0.533 176.623 176.094 -0.008 0.000 1.035 182 V CA -0.662 61.658 62.300 0.035 0.000 0.873 182 V CB 1.995 33.828 31.823 0.016 0.000 0.992 182 V HN 0.647 nan 8.190 nan 0.000 0.428 183 G N 1.166 109.947 108.800 -0.032 0.000 2.706 183 G HA2 0.516 4.476 3.960 -0.000 0.000 0.297 183 G HA3 0.516 4.476 3.960 -0.000 0.000 0.297 183 G C -0.259 174.599 174.900 -0.069 0.000 1.403 183 G CA -0.299 44.767 45.100 -0.055 0.000 0.954 183 G HN 0.866 nan 8.290 nan 0.000 0.500 184 S N -0.448 115.218 115.700 -0.058 0.000 3.477 184 S HA -0.156 4.314 4.470 -0.000 0.000 0.371 184 S C 0.536 175.107 174.600 -0.049 0.000 0.965 184 S CA 1.228 59.394 58.200 -0.056 0.000 1.239 184 S CB -1.484 61.672 63.200 -0.072 0.000 0.918 184 S HN 1.060 nan 8.310 nan 0.000 0.498 185 S N 0.132 115.811 115.700 -0.035 0.000 2.595 185 S HA 0.857 5.327 4.470 -0.000 0.000 0.281 185 S C -0.021 174.569 174.600 -0.017 0.000 1.117 185 S CA -0.356 57.831 58.200 -0.022 0.000 0.873 185 S CB 2.432 65.623 63.200 -0.015 0.000 1.108 185 S HN 0.682 nan 8.310 nan 0.000 0.477 186 T N -2.073 112.475 114.554 -0.010 0.000 2.912 186 T HA 0.661 5.011 4.350 -0.000 0.000 0.299 186 T C 0.492 175.190 174.700 -0.004 0.000 1.052 186 T CA 0.081 62.176 62.100 -0.009 0.000 0.996 186 T CB 1.131 69.994 68.868 -0.007 0.000 1.070 186 T HN 1.716 nan 8.240 nan 0.000 0.465 187 G N 1.467 110.265 108.800 -0.004 0.000 2.246 187 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.273 187 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.273 187 G C -0.073 174.835 174.900 0.013 0.000 1.055 187 G CA -0.039 45.064 45.100 0.005 0.000 0.851 187 G HN 1.219 nan 8.290 nan 0.000 0.500 188 V N 0.265 120.178 119.914 -0.001 0.000 2.461 188 V HA 0.517 4.637 4.120 -0.000 0.000 0.275 188 V C 0.021 176.102 176.094 -0.022 0.000 1.047 188 V CA -0.394 61.893 62.300 -0.022 0.000 0.955 188 V CB 1.403 33.197 31.823 -0.048 0.000 0.988 188 V HN 0.378 nan 8.190 nan 0.000 0.471 189 Y N 6.036 126.203 120.300 -0.222 0.000 2.402 189 Y HA 0.606 5.156 4.550 -0.000 0.000 0.325 189 Y C -0.382 175.219 175.900 -0.498 0.000 1.009 189 Y CA -0.653 57.265 58.100 -0.303 0.000 1.278 189 Y CB 1.094 39.403 38.460 -0.252 0.000 1.105 189 Y HN 0.553 nan 8.280 nan 0.000 0.476 190 I N 4.799 124.921 120.570 -0.746 0.000 2.321 190 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 190 I C -0.226 175.264 176.117 -1.045 0.000 0.998 190 I CA -0.468 60.310 61.300 -0.869 0.000 1.227 190 I CB 1.537 39.021 38.000 -0.860 0.000 1.368 190 I HN 0.501 nan 8.210 nan 0.000 0.466 191 S N 4.120 119.289 115.700 -0.886 0.000 2.571 191 S HA 0.637 5.107 4.470 -0.000 0.000 0.284 191 S C 0.414 174.766 174.600 -0.414 0.000 1.128 191 S CA 0.187 57.992 58.200 -0.659 0.000 0.970 191 S CB 1.467 64.430 63.200 -0.396 0.000 1.039 191 S HN 1.088 nan 8.310 nan 0.000 0.485 192 G N 2.444 111.025 108.800 -0.366 0.000 2.160 192 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.251 192 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.251 192 G C 0.408 175.209 174.900 -0.164 0.000 1.008 192 G CA 0.169 45.153 45.100 -0.193 0.000 0.724 192 G HN 1.468 nan 8.290 nan 0.000 0.514 193 A N -0.227 122.432 122.820 -0.268 0.000 2.462 193 A HA 0.544 4.864 4.320 -0.000 0.000 0.243 193 A C 0.541 178.157 177.584 0.054 0.000 1.076 193 A CA 0.331 52.336 52.037 -0.054 0.000 0.773 193 A CB 0.383 19.409 19.000 0.042 0.000 1.010 193 A HN 0.586 nan 8.150 nan 0.000 0.493 194 N N 1.877 120.636 118.700 0.098 0.000 2.442 194 N HA 0.484 5.224 4.740 -0.000 0.000 0.274 194 N C -1.783 173.789 175.510 0.102 0.000 1.002 194 N CA -0.155 52.948 53.050 0.089 0.000 0.910 194 N CB 1.615 40.134 38.487 0.053 0.000 1.244 194 N HN 0.286 nan 8.380 nan 0.000 0.492 195 V N 3.593 123.570 119.914 0.106 0.000 2.588 195 V HA 0.470 4.590 4.120 -0.000 0.000 0.304 195 V C -0.514 175.600 176.094 0.033 0.000 1.042 195 V CA -0.716 61.629 62.300 0.074 0.000 0.877 195 V CB 1.937 33.825 31.823 0.109 0.000 0.996 195 V HN 0.484 nan 8.190 nan 0.000 0.425 196 K N 5.001 125.403 120.400 0.002 0.000 2.579 196 K HA 0.607 4.927 4.320 -0.000 0.000 0.250 196 K C -0.654 175.913 176.600 -0.054 0.000 0.952 196 K CA -0.610 55.666 56.287 -0.018 0.000 0.857 196 K CB 1.698 34.193 32.500 -0.008 0.000 1.123 196 K HN 0.871 nan 8.250 nan 0.000 0.433 197 N N 0.966 119.616 118.700 -0.084 0.000 3.526 197 N HA 0.154 4.894 4.740 -0.000 0.000 0.328 197 N C -0.543 174.855 175.510 -0.186 0.000 1.601 197 N CA -0.646 52.319 53.050 -0.142 0.000 0.834 197 N CB 0.680 39.083 38.487 -0.141 0.000 1.983 197 N HN 0.210 nan 8.380 nan 0.000 0.579 198 Q N -0.602 119.040 119.800 -0.265 0.000 2.118 198 Q HA 0.486 4.826 4.340 -0.000 0.000 0.219 198 Q C -1.150 174.488 176.000 -0.603 0.000 0.794 198 Q CA -0.168 55.441 55.803 -0.324 0.000 1.035 198 Q CB 0.803 29.367 28.738 -0.291 0.000 1.177 198 Q HN 0.581 nan 8.270 nan 0.000 0.478 199 D N -1.091 118.951 120.400 -0.597 0.000 3.057 199 D HA 0.102 4.742 4.640 -0.000 0.000 0.328 199 D C -0.999 175.068 176.300 -0.388 0.000 1.317 199 D CA -0.492 53.007 54.000 -0.835 0.000 0.973 199 D CB 1.283 41.777 40.800 -0.509 0.000 1.424 199 D HN -0.197 nan 8.370 nan 0.000 0.569 200 D N 0.748 121.037 120.400 -0.185 0.000 2.533 200 D HA -0.056 4.584 4.640 -0.000 0.000 0.236 200 D C 1.069 177.326 176.300 -0.071 0.000 1.137 200 D CA 0.165 54.128 54.000 -0.061 0.000 0.867 200 D CB 0.898 41.680 40.800 -0.030 0.000 1.170 200 D HN 0.307 nan 8.370 nan 0.000 0.474 201 c N 3.189 121.754 118.600 -0.058 0.000 2.457 201 c HA 0.066 4.636 4.570 -0.000 0.000 0.278 201 c C 0.580 174.667 174.090 -0.004 0.000 1.309 201 c CA 0.259 56.568 56.329 -0.033 0.000 1.735 201 c CB -0.508 41.961 42.510 -0.068 0.000 1.992 201 c HN 0.543 nan 8.230 nan 0.000 0.493 202 L N 0.160 121.318 121.223 -0.108 0.000 2.455 202 L HA 0.720 5.060 4.340 -0.000 0.000 0.264 202 L C -1.016 175.816 176.870 -0.064 0.000 0.968 202 L CA -0.173 54.613 54.840 -0.090 0.000 0.827 202 L CB 1.696 43.528 42.059 -0.378 0.000 1.317 202 L HN 0.058 nan 8.230 nan 0.000 0.407 203 A N 5.884 128.695 122.820 -0.013 0.000 2.411 203 A HA 0.712 5.032 4.320 -0.000 0.000 0.285 203 A C -1.113 176.460 177.584 -0.018 0.000 1.129 203 A CA -0.256 51.766 52.037 -0.025 0.000 0.736 203 A CB 0.491 19.481 19.000 -0.017 0.000 1.186 203 A HN 0.616 nan 8.150 nan 0.000 0.445 204 I N 3.344 123.890 120.570 -0.040 0.000 2.291 204 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 204 I C 0.504 176.599 176.117 -0.038 0.000 1.050 204 I CA -0.571 60.705 61.300 -0.039 0.000 1.245 204 I CB 1.024 38.989 38.000 -0.059 0.000 1.405 204 I HN 0.670 nan 8.210 nan 0.000 0.478 205 N N 3.709 122.390 118.700 -0.031 0.000 2.395 205 N HA 0.004 4.744 4.740 -0.000 0.000 0.175 205 N C 0.262 175.753 175.510 -0.031 0.000 1.029 205 N CA 0.467 53.497 53.050 -0.033 0.000 0.897 205 N CB 0.403 38.871 38.487 -0.030 0.000 0.991 205 N HN 0.705 nan 8.380 nan 0.000 0.441 206 S N -1.758 113.923 115.700 -0.032 0.000 2.578 206 S HA 0.730 5.200 4.470 -0.000 0.000 0.272 206 S C -0.433 174.147 174.600 -0.033 0.000 1.145 206 S CA -0.255 57.926 58.200 -0.031 0.000 0.835 206 S CB 2.284 65.466 63.200 -0.030 0.000 1.104 206 S HN 0.403 nan 8.310 nan 0.000 0.458 207 G N 0.079 108.861 108.800 -0.031 0.000 2.333 207 G HA2 0.430 4.389 3.960 -0.000 0.000 0.330 207 G HA3 0.430 4.389 3.960 -0.000 0.000 0.330 207 G C -1.291 173.591 174.900 -0.029 0.000 1.465 207 G CA -0.311 44.771 45.100 -0.030 0.000 0.996 207 G HN 1.049 nan 8.290 nan 0.000 0.655 208 T N 0.620 115.158 114.554 -0.026 0.000 2.861 208 T HA 0.573 4.923 4.350 -0.000 0.000 0.287 208 T C 0.266 174.953 174.700 -0.023 0.000 1.003 208 T CA 0.262 62.349 62.100 -0.023 0.000 0.977 208 T CB 1.479 70.337 68.868 -0.016 0.000 0.996 208 T HN 1.903 nan 8.240 nan 0.000 0.448 209 N N 2.575 121.260 118.700 -0.026 0.000 2.648 209 N HA -0.154 4.586 4.740 -0.000 0.000 0.265 209 N C -1.040 174.456 175.510 -0.024 0.000 1.100 209 N CA 0.293 53.330 53.050 -0.021 0.000 0.715 209 N CB -1.215 37.266 38.487 -0.010 0.000 0.881 209 N HN 0.486 nan 8.380 nan 0.000 0.548 210 I N 0.963 121.505 120.570 -0.047 0.000 2.404 210 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 210 I C 0.575 176.635 176.117 -0.095 0.000 0.992 210 I CA -0.322 60.939 61.300 -0.065 0.000 1.149 210 I CB 1.569 39.523 38.000 -0.075 0.000 1.315 210 I HN 0.181 nan 8.210 nan 0.000 0.446 211 T N 6.316 120.795 114.554 -0.125 0.000 2.861 211 T HA 0.536 4.886 4.350 -0.000 0.000 0.287 211 T C -0.989 173.534 174.700 -0.294 0.000 1.003 211 T CA -0.410 61.565 62.100 -0.208 0.000 0.977 211 T CB 1.698 70.439 68.868 -0.211 0.000 0.996 211 T HN 0.331 nan 8.240 nan 0.000 0.448 212 F N 2.422 122.126 119.950 -0.410 0.000 2.539 212 F HA 0.657 5.184 4.527 -0.000 0.000 0.328 212 F C -0.367 175.208 175.800 -0.374 0.000 1.148 212 F CA -0.221 57.521 58.000 -0.430 0.000 0.940 212 F CB 1.802 40.603 39.000 -0.333 0.000 1.194 212 F HN 0.529 nan 8.300 nan 0.000 0.438 213 T N 3.366 117.490 114.554 -0.716 0.000 2.900 213 T HA 0.529 4.879 4.350 -0.000 0.000 0.303 213 T C 0.184 174.596 174.700 -0.481 0.000 1.142 213 T CA 0.103 61.939 62.100 -0.440 0.000 1.007 213 T CB 1.302 69.954 68.868 -0.361 0.000 1.156 213 T HN 1.455 nan 8.240 nan 0.000 0.490 214 G N 1.618 110.272 108.800 -0.243 0.000 2.176 214 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.252 214 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.252 214 G C 0.430 175.219 174.900 -0.185 0.000 1.024 214 G CA 0.209 45.202 45.100 -0.178 0.000 0.755 214 G HN 1.090 nan 8.290 nan 0.000 0.507 215 G N -1.240 107.466 108.800 -0.157 0.000 2.434 215 G HA2 0.684 4.644 3.960 -0.000 0.000 0.330 215 G HA3 0.684 4.644 3.960 -0.000 0.000 0.330 215 G C -0.346 174.620 174.900 0.110 0.000 1.155 215 G CA 0.208 45.279 45.100 -0.049 0.000 0.917 215 G HN 0.579 nan 8.290 nan 0.000 0.493 216 T N 0.136 114.761 114.554 0.118 0.000 2.809 216 T HA 0.407 4.756 4.350 -0.000 0.000 0.284 216 T C -0.697 174.082 174.700 0.131 0.000 0.992 216 T CA -0.242 61.920 62.100 0.103 0.000 0.957 216 T CB 0.870 69.773 68.868 0.059 0.000 0.942 216 T HN 0.538 nan 8.240 nan 0.000 0.439 217 c N 2.943 121.608 118.600 0.107 0.000 2.301 217 c HA 0.806 5.376 4.570 -0.000 0.000 0.323 217 c C 0.537 174.652 174.090 0.041 0.000 1.265 217 c CA -0.787 55.590 56.329 0.080 0.000 1.503 217 c CB 0.273 42.815 42.510 0.054 0.000 2.195 217 c HN 0.849 nan 8.230 nan 0.000 0.477 218 S N 1.444 117.160 115.700 0.027 0.000 2.521 218 S HA 0.671 5.140 4.470 -0.000 0.000 0.295 218 S C 0.722 175.318 174.600 -0.007 0.000 1.098 218 S CA 0.804 59.011 58.200 0.012 0.000 0.999 218 S CB 1.151 64.358 63.200 0.012 0.000 1.034 218 S HN 1.827 nan 8.310 nan 0.000 0.483 219 G N 2.878 111.674 108.800 -0.006 0.000 2.234 219 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 219 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 219 G C 0.697 175.582 174.900 -0.025 0.000 0.987 219 G CA 0.479 45.567 45.100 -0.019 0.000 0.625 219 G HN 1.256 nan 8.290 nan 0.000 0.532 220 G N -1.579 107.206 108.800 -0.026 0.000 2.773 220 G HA2 0.562 4.522 3.960 -0.000 0.000 0.186 220 G HA3 0.562 4.522 3.960 -0.000 0.000 0.186 220 G C 0.294 175.257 174.900 0.105 0.000 1.411 220 G CA 0.238 45.293 45.100 -0.075 0.000 1.054 220 G HN 0.478 nan 8.290 nan 0.000 0.579 221 H N -0.693 118.350 119.070 -0.045 0.000 2.672 221 H HA 0.396 4.952 4.556 -0.000 0.000 0.277 221 H C 1.195 176.507 175.328 -0.027 0.000 1.074 221 H CA -0.140 55.890 56.048 -0.029 0.000 1.173 221 H CB 0.703 30.445 29.762 -0.034 0.000 1.558 221 H HN 0.944 nan 8.280 nan 0.000 0.539 222 G N 1.166 110.008 108.800 0.070 0.000 2.500 222 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.209 222 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.209 222 G C -1.064 173.809 174.900 -0.045 0.000 1.283 222 G CA -0.919 44.186 45.100 0.008 0.000 0.960 222 G HN 0.106 nan 8.290 nan 0.000 0.528 223 L N 1.468 122.659 121.223 -0.054 0.000 2.283 223 L HA 0.565 4.904 4.340 -0.000 0.000 0.281 223 L C 0.179 177.065 176.870 0.028 0.000 1.033 223 L CA -0.481 54.304 54.840 -0.091 0.000 0.848 223 L CB 1.344 43.346 42.059 -0.095 0.000 1.226 223 L HN 0.488 nan 8.230 nan 0.000 0.429 224 S N 3.849 119.534 115.700 -0.025 0.000 2.472 224 S HA 0.601 5.071 4.470 -0.000 0.000 0.303 224 S C -0.239 174.357 174.600 -0.007 0.000 1.099 224 S CA -0.614 57.586 58.200 0.001 0.000 1.077 224 S CB 2.087 65.268 63.200 -0.032 0.000 1.031 224 S HN 0.245 nan 8.310 nan 0.000 0.487 225 I N 3.077 123.659 120.570 0.020 0.000 2.315 225 I HA 0.613 4.783 4.170 -0.000 0.000 0.291 225 I C 1.026 177.113 176.117 -0.049 0.000 1.006 225 I CA 0.549 61.840 61.300 -0.016 0.000 1.265 225 I CB -0.114 37.891 38.000 0.007 0.000 1.387 225 I HN 0.965 nan 8.210 nan 0.000 0.475 226 G N 5.037 113.801 108.800 -0.061 0.000 2.526 226 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.250 226 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.250 226 G C -0.515 174.320 174.900 -0.108 0.000 1.289 226 G CA -0.848 44.202 45.100 -0.084 0.000 0.947 226 G HN 0.541 nan 8.290 nan 0.000 0.517 227 S N -0.698 114.914 115.700 -0.147 0.000 2.546 227 S HA 0.384 4.854 4.470 -0.000 0.000 0.290 227 S C 0.603 175.160 174.600 -0.072 0.000 1.290 227 S CA 0.010 58.117 58.200 -0.155 0.000 1.069 227 S CB 1.107 64.206 63.200 -0.168 0.000 0.846 227 S HN 1.166 nan 8.310 nan 0.000 0.495 228 V N 3.118 123.001 119.914 -0.051 0.000 2.394 228 V HA 0.839 4.959 4.120 -0.000 0.000 0.282 228 V C 0.655 176.747 176.094 -0.004 0.000 1.031 228 V CA 0.128 62.414 62.300 -0.023 0.000 0.881 228 V CB 0.505 32.319 31.823 -0.015 0.000 0.982 228 V HN 1.195 nan 8.190 nan 0.000 0.451 229 G N 2.925 111.724 108.800 -0.001 0.000 2.465 229 G HA2 0.504 4.463 3.960 -0.000 0.000 0.681 229 G HA3 0.504 4.463 3.960 -0.000 0.000 0.681 229 G C 0.412 175.319 174.900 0.011 0.000 1.340 229 G CA -0.310 44.796 45.100 0.009 0.000 0.884 229 G HN 1.849 nan 8.290 nan 0.000 0.650 230 G N -0.406 108.402 108.800 0.012 0.000 2.162 230 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.260 230 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.260 230 G C 0.586 175.491 174.900 0.008 0.000 0.976 230 G CA 1.636 46.745 45.100 0.014 0.000 0.655 230 G HN 0.942 nan 8.290 nan 0.000 0.533 231 R N -0.454 120.046 120.500 0.001 0.000 2.843 231 R HA 0.647 4.987 4.340 -0.000 0.000 0.232 231 R C 1.986 178.282 176.300 -0.007 0.000 1.305 231 R CA -0.081 56.016 56.100 -0.005 0.000 1.096 231 R CB 0.428 30.720 30.300 -0.013 0.000 1.455 231 R HN 0.329 nan 8.270 nan 0.000 0.520 232 S N -0.879 114.813 115.700 -0.013 0.000 2.453 232 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 232 S C 0.365 174.955 174.600 -0.016 0.000 1.005 232 S CA 0.751 58.943 58.200 -0.013 0.000 0.949 232 S CB 0.053 63.242 63.200 -0.018 0.000 0.774 232 S HN 0.506 nan 8.310 nan 0.000 0.510 233 D N 1.023 121.412 120.400 -0.020 0.000 2.620 233 D HA 0.356 4.996 4.640 -0.000 0.000 0.252 233 D C -1.098 175.192 176.300 -0.017 0.000 1.207 233 D CA -0.465 53.523 54.000 -0.020 0.000 0.884 233 D CB 1.017 41.799 40.800 -0.029 0.000 1.262 233 D HN 0.062 nan 8.370 nan 0.000 0.552 234 N N 2.330 121.023 118.700 -0.011 0.000 2.433 234 N HA 0.100 4.840 4.740 -0.000 0.000 0.270 234 N C -0.781 174.725 175.510 -0.006 0.000 1.354 234 N CA -0.213 52.832 53.050 -0.008 0.000 0.889 234 N CB 1.406 39.892 38.487 -0.002 0.000 1.285 234 N HN 0.209 nan 8.380 nan 0.000 0.503 235 T N 0.882 115.430 114.554 -0.010 0.000 2.786 235 T HA 0.394 4.744 4.350 -0.000 0.000 0.283 235 T C -0.010 174.682 174.700 -0.013 0.000 0.992 235 T CA -0.339 61.757 62.100 -0.007 0.000 0.954 235 T CB 2.413 71.277 68.868 -0.006 0.000 0.934 235 T HN -0.245 nan 8.240 nan 0.000 0.440 236 V N 4.408 124.315 119.914 -0.012 0.000 2.384 236 V HA 0.592 4.712 4.120 -0.000 0.000 0.287 236 V C -0.028 176.055 176.094 -0.018 0.000 1.020 236 V CA -0.674 61.613 62.300 -0.021 0.000 0.850 236 V CB 1.526 33.333 31.823 -0.026 0.000 0.987 236 V HN 0.722 nan 8.190 nan 0.000 0.436 237 K N 2.944 123.331 120.400 -0.023 0.000 2.535 237 K HA 0.540 4.859 4.320 -0.000 0.000 0.250 237 K C -1.006 175.578 176.600 -0.028 0.000 0.948 237 K CA -0.348 55.928 56.287 -0.019 0.000 0.796 237 K CB 1.822 34.316 32.500 -0.010 0.000 1.216 237 K HN 0.732 nan 8.250 nan 0.000 0.432 238 T N 0.820 115.354 114.554 -0.032 0.000 2.779 238 T HA -0.098 4.252 4.350 -0.000 0.000 0.479 238 T C -0.886 173.779 174.700 -0.059 0.000 0.792 238 T CA 0.273 62.350 62.100 -0.038 0.000 2.536 238 T CB -0.996 67.858 68.868 -0.025 0.000 1.697 238 T HN 0.288 nan 8.240 nan 0.000 0.590 239 V N 3.119 122.981 119.914 -0.087 0.000 2.709 239 V HA 0.737 4.857 4.120 -0.000 0.000 0.308 239 V C 0.306 176.301 176.094 -0.166 0.000 1.062 239 V CA -0.716 61.505 62.300 -0.132 0.000 0.901 239 V CB 2.725 34.447 31.823 -0.168 0.000 1.003 239 V HN 0.793 nan 8.190 nan 0.000 0.425 240 T N 5.807 120.260 114.554 -0.169 0.000 2.809 240 T HA 0.675 5.025 4.350 -0.000 0.000 0.284 240 T C -0.511 174.047 174.700 -0.237 0.000 0.992 240 T CA -0.117 61.871 62.100 -0.187 0.000 0.957 240 T CB 0.913 69.715 68.868 -0.111 0.000 0.942 240 T HN 0.404 nan 8.240 nan 0.000 0.439 241 I N 3.778 124.145 120.570 -0.339 0.000 2.411 241 I HA 0.491 4.661 4.170 -0.000 0.000 0.284 241 I C 0.111 176.147 176.117 -0.135 0.000 1.012 241 I CA -0.381 60.753 61.300 -0.278 0.000 1.119 241 I CB 1.297 38.937 38.000 -0.600 0.000 1.261 241 I HN 0.685 nan 8.210 nan 0.000 0.448 242 S N 3.771 119.446 115.700 -0.041 0.000 2.579 242 S HA 0.511 4.981 4.470 -0.000 0.000 0.272 242 S C -0.354 174.241 174.600 -0.007 0.000 1.141 242 S CA -0.903 57.281 58.200 -0.028 0.000 0.843 242 S CB 1.768 64.935 63.200 -0.055 0.000 1.122 242 S HN 0.613 nan 8.310 nan 0.000 0.468 243 N N 0.192 118.890 118.700 -0.003 0.000 2.714 243 N HA -0.130 4.610 4.740 -0.000 0.000 0.253 243 N C -0.909 174.604 175.510 0.006 0.000 1.024 243 N CA 1.203 54.248 53.050 -0.007 0.000 0.726 243 N CB -1.683 36.788 38.487 -0.027 0.000 0.908 243 N HN 0.674 nan 8.380 nan 0.000 0.542 244 S N -0.285 115.441 115.700 0.044 0.000 2.595 244 S HA 0.529 4.999 4.470 -0.000 0.000 0.281 244 S C -0.074 174.566 174.600 0.067 0.000 1.117 244 S CA -0.909 57.343 58.200 0.087 0.000 0.873 244 S CB 2.759 66.089 63.200 0.215 0.000 1.108 244 S HN 0.129 nan 8.310 nan 0.000 0.477 245 K N 1.553 121.995 120.400 0.070 0.000 2.221 245 K HA 0.616 4.936 4.320 -0.000 0.000 0.258 245 K C -1.234 175.397 176.600 0.052 0.000 0.944 245 K CA -0.453 55.862 56.287 0.047 0.000 0.823 245 K CB 1.435 33.956 32.500 0.036 0.000 1.113 245 K HN 0.502 nan 8.250 nan 0.000 0.431 246 I N 2.826 123.415 120.570 0.032 0.000 2.418 246 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 246 I C -0.830 175.297 176.117 0.018 0.000 1.008 246 I CA -1.077 60.238 61.300 0.024 0.000 1.104 246 I CB 1.937 39.943 38.000 0.011 0.000 1.264 246 I HN 0.195 nan 8.210 nan 0.000 0.438 247 V N 6.813 126.738 119.914 0.019 0.000 2.709 247 V HA 0.456 4.576 4.120 -0.000 0.000 0.308 247 V C -0.374 175.728 176.094 0.012 0.000 1.062 247 V CA -0.423 61.885 62.300 0.014 0.000 0.901 247 V CB 1.897 33.729 31.823 0.014 0.000 1.003 247 V HN 0.899 nan 8.190 nan 0.000 0.425 248 N N 3.211 121.916 118.700 0.009 0.000 2.714 248 N HA -0.148 4.592 4.740 -0.000 0.000 0.252 248 N C -0.256 175.263 175.510 0.015 0.000 1.014 248 N CA 1.410 54.465 53.050 0.008 0.000 0.735 248 N CB -0.964 37.526 38.487 0.004 0.000 0.924 248 N HN 0.697 nan 8.380 nan 0.000 0.540 249 S N -0.798 114.915 115.700 0.022 0.000 2.634 249 S HA 0.383 4.853 4.470 -0.000 0.000 0.296 249 S C 0.822 175.449 174.600 0.045 0.000 1.104 249 S CA -0.844 57.383 58.200 0.046 0.000 0.920 249 S CB 2.214 65.440 63.200 0.044 0.000 1.111 249 S HN 0.044 nan 8.310 nan 0.000 0.493 250 D N 1.410 121.855 120.400 0.075 0.000 2.117 250 D HA 0.059 4.699 4.640 -0.000 0.000 0.198 250 D C 0.121 176.429 176.300 0.013 0.000 0.982 250 D CA 1.354 55.355 54.000 0.003 0.000 0.828 250 D CB 0.113 40.842 40.800 -0.117 0.000 0.967 250 D HN 0.399 nan 8.370 nan 0.000 0.464 251 N N -1.264 117.463 118.700 0.046 0.000 2.321 251 N HA 0.428 5.168 4.740 -0.000 0.000 0.290 251 N C 0.535 176.064 175.510 0.031 0.000 1.212 251 N CA -0.447 52.645 53.050 0.069 0.000 0.767 251 N CB 2.130 40.669 38.487 0.087 0.000 1.494 251 N HN 0.055 nan 8.380 nan 0.000 0.479 252 G N 0.063 108.867 108.800 0.007 0.000 2.548 252 G HA2 0.160 4.120 3.960 -0.000 0.000 0.221 252 G HA3 0.160 4.120 3.960 -0.000 0.000 0.221 252 G C -0.189 174.649 174.900 -0.103 0.000 1.796 252 G CA 0.124 45.199 45.100 -0.041 0.000 0.889 252 G HN 0.326 nan 8.290 nan 0.000 0.599 253 V N 1.254 121.034 119.914 -0.222 0.000 2.488 253 V HA 0.545 4.665 4.120 -0.000 0.000 0.277 253 V C 0.155 176.048 176.094 -0.334 0.000 1.046 253 V CA -0.240 61.769 62.300 -0.485 0.000 0.986 253 V CB 0.997 32.317 31.823 -0.839 0.000 0.989 253 V HN 0.509 nan 8.190 nan 0.000 0.475 254 R N 5.098 125.444 120.500 -0.256 0.000 2.533 254 R HA 0.688 5.028 4.340 -0.000 0.000 0.288 254 R C -1.732 174.518 176.300 -0.084 0.000 1.039 254 R CA -0.562 55.458 56.100 -0.133 0.000 0.909 254 R CB 1.509 31.773 30.300 -0.061 0.000 1.195 254 R HN 0.710 nan 8.270 nan 0.000 0.438 255 I N 4.051 124.571 120.570 -0.084 0.000 2.466 255 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 255 I C -0.741 175.339 176.117 -0.062 0.000 1.026 255 I CA -0.896 60.376 61.300 -0.047 0.000 1.078 255 I CB 2.209 40.197 38.000 -0.020 0.000 1.249 255 I HN 0.468 nan 8.210 nan 0.000 0.429 256 K N 4.273 124.613 120.400 -0.101 0.000 2.397 256 K HA 0.644 4.964 4.320 -0.000 0.000 0.253 256 K C -0.618 175.925 176.600 -0.094 0.000 0.932 256 K CA -0.722 55.472 56.287 -0.156 0.000 0.795 256 K CB 2.691 34.885 32.500 -0.509 0.000 1.159 256 K HN 0.720 nan 8.250 nan 0.000 0.424 257 T N -2.077 112.477 114.554 -0.000 0.000 2.916 257 T HA 0.494 4.843 4.350 -0.000 0.000 0.292 257 T C -0.376 174.375 174.700 0.085 0.000 1.064 257 T CA -0.790 61.324 62.100 0.024 0.000 1.011 257 T CB 1.336 70.225 68.868 0.036 0.000 1.152 257 T HN 0.134 nan 8.240 nan 0.000 0.510 258 V N 2.494 122.448 119.914 0.068 0.000 2.432 258 V HA 0.433 4.553 4.120 -0.000 0.000 0.275 258 V C 0.979 177.120 176.094 0.077 0.000 1.043 258 V CA -0.620 61.737 62.300 0.095 0.000 0.925 258 V CB 1.271 33.133 31.823 0.064 0.000 0.985 258 V HN 1.130 nan 8.190 nan 0.000 0.466 259 S N 4.219 119.971 115.700 0.087 0.000 2.544 259 S HA 0.331 4.801 4.470 -0.000 0.000 0.290 259 S C 1.386 176.010 174.600 0.039 0.000 1.276 259 S CA 0.782 59.014 58.200 0.054 0.000 1.075 259 S CB -0.256 62.970 63.200 0.043 0.000 0.849 259 S HN 1.842 nan 8.310 nan 0.000 0.494 260 G N 2.938 111.755 108.800 0.029 0.000 2.184 260 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.264 260 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.264 260 G C 0.317 175.230 174.900 0.021 0.000 0.975 260 G CA 0.244 45.357 45.100 0.022 0.000 0.642 260 G HN 1.375 nan 8.290 nan 0.000 0.536 261 A N -0.178 122.658 122.820 0.026 0.000 2.272 261 A HA 0.855 5.175 4.320 -0.000 0.000 0.275 261 A C 0.730 178.325 177.584 0.018 0.000 1.096 261 A CA 0.945 52.995 52.037 0.022 0.000 0.822 261 A CB 0.564 19.580 19.000 0.026 0.000 1.088 261 A HN 1.637 nan 8.150 nan 0.000 0.495 262 T N -1.773 112.790 114.554 0.015 0.000 2.885 262 T HA 0.824 5.174 4.350 -0.000 0.000 0.285 262 T C 0.076 174.783 174.700 0.011 0.000 1.019 262 T CA 0.003 62.111 62.100 0.013 0.000 1.010 262 T CB 1.642 70.516 68.868 0.010 0.000 1.022 262 T HN 2.202 nan 8.240 nan 0.000 0.466 263 G N 0.754 109.561 108.800 0.012 0.000 2.333 263 G HA2 0.543 4.503 3.960 -0.000 0.000 0.288 263 G HA3 0.543 4.503 3.960 -0.000 0.000 0.288 263 G C -1.200 173.709 174.900 0.016 0.000 1.286 263 G CA -0.323 44.783 45.100 0.011 0.000 0.865 263 G HN 1.758 nan 8.290 nan 0.000 0.506 264 S N -1.926 113.784 115.700 0.015 0.000 2.537 264 S HA 0.687 5.157 4.470 -0.000 0.000 0.271 264 S C -1.531 173.082 174.600 0.021 0.000 1.148 264 S CA -0.645 57.569 58.200 0.024 0.000 0.868 264 S CB 1.818 65.032 63.200 0.024 0.000 1.115 264 S HN 1.508 nan 8.310 nan 0.000 0.461 265 V N 2.644 122.579 119.914 0.034 0.000 2.376 265 V HA 0.841 4.961 4.120 -0.000 0.000 0.287 265 V C -0.207 175.910 176.094 0.038 0.000 1.015 265 V CA -0.097 62.219 62.300 0.027 0.000 0.834 265 V CB 0.931 32.772 31.823 0.031 0.000 1.001 265 V HN 1.202 nan 8.190 nan 0.000 0.428 266 S N 2.489 118.201 115.700 0.020 0.000 2.564 266 S HA 0.775 5.245 4.470 -0.000 0.000 0.274 266 S C 0.399 175.001 174.600 0.003 0.000 1.124 266 S CA -0.039 58.177 58.200 0.027 0.000 0.869 266 S CB 1.943 65.164 63.200 0.035 0.000 1.105 266 S HN 2.228 nan 8.310 nan 0.000 0.472 267 G N 0.448 109.253 108.800 0.008 0.000 2.295 267 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.287 267 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.287 267 G C -0.188 174.688 174.900 -0.040 0.000 1.055 267 G CA 0.107 45.202 45.100 -0.009 0.000 0.922 267 G HN 1.292 nan 8.290 nan 0.000 0.503 268 V N 0.513 120.393 119.914 -0.056 0.000 2.407 268 V HA 0.671 4.791 4.120 -0.000 0.000 0.278 268 V C 0.561 176.594 176.094 -0.101 0.000 1.037 268 V CA 0.009 62.249 62.300 -0.100 0.000 0.900 268 V CB 1.821 33.592 31.823 -0.087 0.000 0.983 268 V HN 0.358 nan 8.190 nan 0.000 0.459 269 T N 5.118 119.583 114.554 -0.148 0.000 2.809 269 T HA 0.541 4.890 4.350 -0.000 0.000 0.284 269 T C -1.034 173.550 174.700 -0.194 0.000 0.992 269 T CA -0.239 61.792 62.100 -0.115 0.000 0.957 269 T CB 0.595 69.413 68.868 -0.083 0.000 0.942 269 T HN 0.410 nan 8.240 nan 0.000 0.439 270 Y N 2.382 122.575 120.300 -0.179 0.000 2.328 270 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 270 Y C 0.780 176.583 175.900 -0.162 0.000 1.008 270 Y CA -0.561 57.434 58.100 -0.175 0.000 1.129 270 Y CB 1.386 39.706 38.460 -0.233 0.000 1.185 270 Y HN 0.667 nan 8.280 nan 0.000 0.476 271 S N 0.710 116.418 115.700 0.014 0.000 2.548 271 S HA 0.627 5.097 4.470 -0.000 0.000 0.276 271 S C 0.111 174.706 174.600 -0.007 0.000 1.129 271 S CA -0.635 57.557 58.200 -0.014 0.000 0.931 271 S CB 1.594 64.779 63.200 -0.026 0.000 1.068 271 S HN 1.393 nan 8.310 nan 0.000 0.480 272 G N 1.858 110.650 108.800 -0.014 0.000 2.314 272 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.292 272 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.292 272 G C -0.272 174.630 174.900 0.003 0.000 1.059 272 G CA 0.007 45.102 45.100 -0.008 0.000 0.982 272 G HN 0.795 nan 8.290 nan 0.000 0.505 273 I N 1.513 122.082 120.570 -0.001 0.000 2.336 273 I HA 0.440 4.609 4.170 -0.000 0.000 0.292 273 I C 0.940 177.052 176.117 -0.008 0.000 0.991 273 I CA -0.371 60.934 61.300 0.009 0.000 1.227 273 I CB 0.988 38.999 38.000 0.019 0.000 1.366 273 I HN 0.351 nan 8.210 nan 0.000 0.466 274 T N 5.568 120.124 114.554 0.003 0.000 2.824 274 T HA 0.791 5.140 4.350 -0.000 0.000 0.280 274 T C -0.433 174.267 174.700 -0.000 0.000 0.995 274 T CA -0.756 61.343 62.100 -0.001 0.000 1.009 274 T CB 1.628 70.498 68.868 0.004 0.000 0.955 274 T HN 0.348 nan 8.240 nan 0.000 0.452 275 L N 2.333 123.552 121.223 -0.006 0.000 2.346 275 L HA 0.730 5.070 4.340 -0.000 0.000 0.276 275 L C 0.079 176.949 176.870 0.000 0.000 1.006 275 L CA -0.952 53.886 54.840 -0.005 0.000 0.817 275 L CB 2.170 44.221 42.059 -0.013 0.000 1.272 275 L HN 0.802 nan 8.230 nan 0.000 0.421 276 S N 3.368 119.070 115.700 0.003 0.000 2.733 276 S HA 0.274 4.744 4.470 -0.000 0.000 0.294 276 S C -0.105 174.497 174.600 0.003 0.000 1.149 276 S CA -0.576 57.626 58.200 0.004 0.000 1.034 276 S CB 0.558 63.761 63.200 0.006 0.000 1.015 276 S HN 0.821 nan 8.310 nan 0.000 0.486 277 N N 3.987 122.688 118.700 0.000 0.000 2.696 277 N HA -0.135 4.605 4.740 -0.000 0.000 0.256 277 N C -0.646 174.862 175.510 -0.004 0.000 1.031 277 N CA 0.252 53.300 53.050 -0.003 0.000 0.730 277 N CB -0.682 37.803 38.487 -0.002 0.000 0.894 277 N HN 0.564 nan 8.380 nan 0.000 0.544 278 I N 1.308 121.875 120.570 -0.004 0.000 2.416 278 I HA 0.087 4.257 4.170 -0.000 0.000 0.288 278 I C 1.786 177.890 176.117 -0.022 0.000 1.051 278 I CA 0.172 61.469 61.300 -0.004 0.000 1.375 278 I CB 0.829 38.833 38.000 0.005 0.000 1.407 278 I HN 0.337 nan 8.210 nan 0.000 0.516 279 A N 7.342 130.144 122.820 -0.031 0.000 1.898 279 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 279 A C 1.935 179.448 177.584 -0.118 0.000 1.183 279 A CA 1.078 53.080 52.037 -0.059 0.000 0.622 279 A CB 0.100 19.072 19.000 -0.046 0.000 0.824 279 A HN 0.756 nan 8.150 nan 0.000 0.444 280 K N -2.843 117.466 120.400 -0.151 0.000 2.309 280 K HA 0.255 4.575 4.320 -0.000 0.000 0.210 280 K C -0.850 175.445 176.600 -0.508 0.000 1.114 280 K CA 0.392 56.469 56.287 -0.351 0.000 0.912 280 K CB 0.409 32.714 32.500 -0.325 0.000 1.198 280 K HN 0.374 nan 8.250 nan 0.000 0.471 281 Y N -0.136 120.161 120.300 -0.004 0.000 2.361 281 Y HA 0.258 4.808 4.550 -0.000 0.000 0.328 281 Y C 0.937 176.839 175.900 0.004 0.000 1.044 281 Y CA -0.886 57.225 58.100 0.020 0.000 1.085 281 Y CB 1.882 40.378 38.460 0.060 0.000 1.194 281 Y HN 0.149 nan 8.280 nan 0.000 0.438 282 G N 2.917 111.812 108.800 0.158 0.000 2.459 282 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 282 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 282 G C 0.289 175.208 174.900 0.031 0.000 1.183 282 G CA 0.815 45.956 45.100 0.069 0.000 0.776 282 G HN 0.511 nan 8.290 nan 0.000 0.552 283 I N -0.424 120.185 120.570 0.066 0.000 2.499 283 I HA 0.503 4.672 4.170 -0.000 0.000 0.288 283 I C -1.332 174.814 176.117 0.047 0.000 1.048 283 I CA -0.759 60.532 61.300 -0.016 0.000 1.062 283 I CB 2.876 40.843 38.000 -0.055 0.000 1.238 283 I HN -0.065 nan 8.210 nan 0.000 0.426 284 V N 8.144 128.029 119.914 -0.049 0.000 2.623 284 V HA 0.611 4.731 4.120 -0.000 0.000 0.304 284 V C -1.222 174.804 176.094 -0.114 0.000 1.054 284 V CA -0.238 61.980 62.300 -0.137 0.000 0.882 284 V CB 2.003 33.589 31.823 -0.394 0.000 1.002 284 V HN 0.582 nan 8.190 nan 0.000 0.424 285 I N 7.202 127.715 120.570 -0.095 0.000 2.468 285 I HA 0.583 4.752 4.170 -0.000 0.000 0.284 285 I C -0.570 175.485 176.117 -0.103 0.000 1.038 285 I CA -0.210 61.071 61.300 -0.031 0.000 1.083 285 I CB 1.802 39.876 38.000 0.125 0.000 1.223 285 I HN 0.812 nan 8.210 nan 0.000 0.443 286 E N 5.244 125.406 120.200 -0.062 0.000 2.343 286 E HA 0.410 4.760 4.350 -0.000 0.000 0.278 286 E C -1.343 175.284 176.600 0.045 0.000 0.910 286 E CA -0.904 55.452 56.400 -0.074 0.000 0.757 286 E CB 1.797 31.424 29.700 -0.121 0.000 1.218 286 E HN 0.476 nan 8.360 nan 0.000 0.435 287 Q N 1.496 121.312 119.800 0.027 0.000 2.241 287 Q HA 0.106 4.446 4.340 -0.000 0.000 0.296 287 Q C -0.678 175.365 176.000 0.072 0.000 0.889 287 Q CA -0.035 55.803 55.803 0.057 0.000 1.089 287 Q CB 0.310 29.066 28.738 0.030 0.000 1.195 287 Q HN 0.552 nan 8.270 nan 0.000 0.451 288 D N -1.451 119.018 120.400 0.115 0.000 2.760 288 D HA -0.018 4.622 4.640 -0.000 0.000 0.314 288 D C -0.816 175.503 176.300 0.032 0.000 1.464 288 D CA -0.454 53.579 54.000 0.056 0.000 0.797 288 D CB -0.353 40.450 40.800 0.005 0.000 1.149 288 D HN 0.004 nan 8.370 nan 0.000 0.455 289 Y N 1.608 121.917 120.300 0.015 0.000 2.365 289 Y HA 0.365 4.915 4.550 -0.000 0.000 0.340 289 Y C 0.474 176.387 175.900 0.021 0.000 1.016 289 Y CA -0.213 57.901 58.100 0.022 0.000 1.196 289 Y CB 1.153 39.625 38.460 0.021 0.000 1.167 289 Y HN 0.024 nan 8.280 nan 0.000 0.509 290 E N 3.045 123.285 120.200 0.067 0.000 2.218 290 E HA 0.273 4.622 4.350 -0.000 0.000 0.263 290 E C -0.706 175.933 176.600 0.065 0.000 0.879 290 E CA -0.572 55.864 56.400 0.061 0.000 0.762 290 E CB 0.402 30.114 29.700 0.020 0.000 1.166 290 E HN 0.804 nan 8.360 nan 0.000 0.415 291 N N 3.325 122.074 118.700 0.081 0.000 2.721 291 N HA -0.287 4.453 4.740 -0.000 0.000 0.249 291 N C 0.588 176.162 175.510 0.106 0.000 1.072 291 N CA 0.544 53.640 53.050 0.077 0.000 0.710 291 N CB -0.918 37.599 38.487 0.051 0.000 0.993 291 N HN 0.910 nan 8.380 nan 0.000 0.547 292 G N -2.307 106.601 108.800 0.180 0.000 2.176 292 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 292 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 292 G C -0.056 175.020 174.900 0.293 0.000 0.979 292 G CA 0.370 45.626 45.100 0.261 0.000 0.641 292 G HN 0.519 nan 8.290 nan 0.000 0.530 293 S N 1.130 116.874 115.700 0.074 0.000 2.526 293 S HA 0.689 5.159 4.470 -0.000 0.000 0.293 293 S C -2.821 171.470 174.600 -0.514 0.000 1.092 293 S CA -1.130 56.959 58.200 -0.186 0.000 0.980 293 S CB 2.945 66.101 63.200 -0.073 0.000 1.048 293 S HN 0.105 nan 8.310 nan 0.000 0.483 294 P HA 0.120 nan 4.420 nan 0.000 0.268 294 P C 0.795 177.965 177.300 -0.217 0.000 1.204 294 P CA -0.070 62.703 63.100 -0.546 0.000 0.768 294 P CB 0.356 31.841 31.700 -0.358 0.000 0.842 295 T N -0.931 113.544 114.554 -0.133 0.000 3.037 295 T HA 0.242 4.592 4.350 -0.000 0.000 0.251 295 T C 1.429 176.116 174.700 -0.023 0.000 1.079 295 T CA 0.694 62.759 62.100 -0.058 0.000 1.067 295 T CB -0.635 68.212 68.868 -0.034 0.000 0.948 295 T HN 0.581 nan 8.240 nan 0.000 0.496 296 G N 0.700 109.498 108.800 -0.003 0.000 2.217 296 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 296 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 296 G C 0.235 175.157 174.900 0.036 0.000 0.990 296 G CA 0.226 45.352 45.100 0.044 0.000 0.627 296 G HN 0.768 nan 8.290 nan 0.000 0.522 297 T N 3.846 118.408 114.554 0.012 0.000 2.864 297 T HA 0.590 4.939 4.350 -0.000 0.000 0.299 297 T C -2.524 172.176 174.700 0.001 0.000 1.011 297 T CA -0.747 61.357 62.100 0.006 0.000 0.975 297 T CB 3.077 71.947 68.868 0.003 0.000 0.962 297 T HN 0.212 nan 8.240 nan 0.000 0.448 298 P HA 0.329 nan 4.420 nan 0.000 0.277 298 P C -0.206 177.093 177.300 -0.002 0.000 1.240 298 P CA -0.314 62.783 63.100 -0.005 0.000 0.798 298 P CB 0.783 32.467 31.700 -0.026 0.000 0.979 299 T N -1.797 112.761 114.554 0.007 0.000 2.940 299 T HA 0.386 4.736 4.350 -0.000 0.000 0.288 299 T C 0.794 175.498 174.700 0.006 0.000 1.045 299 T CA -0.659 61.445 62.100 0.006 0.000 1.018 299 T CB 0.743 69.619 68.868 0.013 0.000 1.151 299 T HN 0.421 nan 8.240 nan 0.000 0.529 300 N N -1.100 117.602 118.700 0.003 0.000 2.203 300 N HA 0.204 4.944 4.740 -0.000 0.000 0.207 300 N C 1.421 176.936 175.510 0.008 0.000 1.130 300 N CA 0.059 53.110 53.050 0.001 0.000 0.861 300 N CB -0.121 38.361 38.487 -0.008 0.000 1.005 300 N HN 0.805 nan 8.380 nan 0.000 0.507 301 G N -0.364 108.444 108.800 0.013 0.000 2.813 301 G HA2 0.142 4.101 3.960 -0.000 0.000 0.209 301 G HA3 0.142 4.101 3.960 -0.000 0.000 0.209 301 G C -0.138 174.774 174.900 0.019 0.000 1.150 301 G CA 0.107 45.215 45.100 0.014 0.000 0.785 301 G HN 0.180 nan 8.290 nan 0.000 0.535 302 V N 2.986 122.915 119.914 0.025 0.000 2.271 302 V HA 0.252 4.372 4.120 -0.000 0.000 0.259 302 V C -2.192 173.929 176.094 0.044 0.000 1.030 302 V CA -1.855 60.464 62.300 0.031 0.000 0.957 302 V CB 1.049 32.890 31.823 0.030 0.000 1.186 302 V HN 0.050 nan 8.190 nan 0.000 0.471 303 P HA 0.198 nan 4.420 nan 0.000 0.266 303 P C -0.405 176.957 177.300 0.103 0.000 1.195 303 P CA 0.282 63.420 63.100 0.064 0.000 0.768 303 P CB 1.266 32.995 31.700 0.049 0.000 0.838 304 I N 2.971 123.644 120.570 0.172 0.000 2.359 304 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 304 I C 0.767 177.124 176.117 0.400 0.000 1.018 304 I CA -0.153 61.301 61.300 0.257 0.000 1.173 304 I CB 1.142 39.347 38.000 0.340 0.000 1.326 304 I HN 0.338 nan 8.210 nan 0.000 0.462 305 T N 0.861 115.572 114.554 0.263 0.000 2.916 305 T HA 0.655 5.005 4.350 -0.000 0.000 0.292 305 T C 0.617 175.435 174.700 0.198 0.000 1.055 305 T CA -0.322 61.946 62.100 0.280 0.000 1.009 305 T CB 1.890 70.854 68.868 0.159 0.000 1.118 305 T HN 0.907 nan 8.240 nan 0.000 0.497 306 G N 0.630 109.565 108.800 0.224 0.000 2.295 306 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.287 306 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.287 306 G C -0.291 174.639 174.900 0.049 0.000 1.055 306 G CA 0.218 45.395 45.100 0.128 0.000 0.922 306 G HN 1.164 nan 8.290 nan 0.000 0.503 307 L N 1.208 122.416 121.223 -0.025 0.000 2.265 307 L HA 0.763 5.103 4.340 -0.000 0.000 0.288 307 L C 0.276 177.095 176.870 -0.085 0.000 1.058 307 L CA -0.159 54.536 54.840 -0.241 0.000 0.809 307 L CB 1.471 43.038 42.059 -0.819 0.000 1.179 307 L HN 0.094 nan 8.230 nan 0.000 0.429 308 T N 6.277 120.798 114.554 -0.054 0.000 2.779 308 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 308 T C -0.728 173.898 174.700 -0.123 0.000 0.987 308 T CA -0.273 61.822 62.100 -0.007 0.000 0.966 308 T CB 1.052 69.925 68.868 0.010 0.000 0.933 308 T HN 0.325 nan 8.240 nan 0.000 0.442 309 L N 2.733 123.799 121.223 -0.261 0.000 2.333 309 L HA 0.688 5.028 4.340 -0.000 0.000 0.280 309 L C -0.004 176.730 176.870 -0.226 0.000 1.004 309 L CA -0.163 54.415 54.840 -0.436 0.000 0.820 309 L CB 2.057 43.433 42.059 -1.139 0.000 1.247 309 L HN 0.627 nan 8.230 nan 0.000 0.416 310 S N 3.178 118.793 115.700 -0.140 0.000 2.614 310 S HA 0.530 5.000 4.470 -0.000 0.000 0.288 310 S C -0.875 173.687 174.600 -0.062 0.000 1.137 310 S CA -0.680 57.480 58.200 -0.067 0.000 0.992 310 S CB 0.479 63.662 63.200 -0.028 0.000 1.026 310 S HN 0.555 nan 8.310 nan 0.000 0.486 311 K N 3.024 123.396 120.400 -0.045 0.000 3.653 311 K HA -0.118 4.202 4.320 -0.000 0.000 0.275 311 K C -0.717 175.851 176.600 -0.053 0.000 0.962 311 K CA 0.560 56.827 56.287 -0.034 0.000 0.773 311 K CB -1.313 31.176 32.500 -0.017 0.000 1.463 311 K HN 0.498 nan 8.250 nan 0.000 0.450 312 I N 1.849 122.369 120.570 -0.084 0.000 2.354 312 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 312 I C 0.828 176.904 176.117 -0.068 0.000 1.007 312 I CA -0.127 61.111 61.300 -0.105 0.000 1.167 312 I CB 0.943 38.816 38.000 -0.212 0.000 1.320 312 I HN 0.344 nan 8.210 nan 0.000 0.458 313 T N 1.736 116.265 114.554 -0.042 0.000 2.903 313 T HA 0.944 5.294 4.350 -0.000 0.000 0.299 313 T C -0.136 174.556 174.700 -0.014 0.000 1.093 313 T CA -0.415 61.673 62.100 -0.020 0.000 1.002 313 T CB 2.847 71.710 68.868 -0.009 0.000 1.127 313 T HN 1.073 nan 8.240 nan 0.000 0.488 314 G N 1.023 109.819 108.800 -0.005 0.000 2.320 314 G HA2 0.431 4.391 3.960 -0.000 0.000 0.274 314 G HA3 0.431 4.391 3.960 -0.000 0.000 0.274 314 G C -0.854 174.048 174.900 0.003 0.000 1.324 314 G CA -0.244 44.855 45.100 -0.001 0.000 0.957 314 G HN 1.827 nan 8.290 nan 0.000 0.481 315 S N -1.116 114.585 115.700 0.003 0.000 2.472 315 S HA 0.804 5.273 4.470 -0.000 0.000 0.303 315 S C -0.602 173.999 174.600 0.002 0.000 1.099 315 S CA -0.642 57.560 58.200 0.004 0.000 1.077 315 S CB 1.995 65.196 63.200 0.002 0.000 1.031 315 S HN 1.393 nan 8.310 nan 0.000 0.487 316 V N 2.242 122.158 119.914 0.003 0.000 2.555 316 V HA 0.758 4.878 4.120 -0.000 0.000 0.302 316 V C 0.764 176.851 176.094 -0.012 0.000 1.038 316 V CA -0.802 61.495 62.300 -0.003 0.000 0.887 316 V CB 1.445 33.271 31.823 0.005 0.000 0.991 316 V HN 1.249 nan 8.190 nan 0.000 0.434 317 A N 2.983 125.790 122.820 -0.022 0.000 2.507 317 A HA 0.282 4.602 4.320 -0.000 0.000 0.235 317 A C 1.652 179.218 177.584 -0.031 0.000 1.070 317 A CA 0.570 52.591 52.037 -0.026 0.000 0.768 317 A CB 0.138 19.118 19.000 -0.033 0.000 1.011 317 A HN 1.405 nan 8.150 nan 0.000 0.502 318 S N 0.595 116.279 115.700 -0.026 0.000 2.419 318 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 318 S C 1.535 176.112 174.600 -0.038 0.000 1.019 318 S CA 1.665 59.850 58.200 -0.025 0.000 0.982 318 S CB -0.667 62.522 63.200 -0.020 0.000 0.789 318 S HN 1.516 nan 8.310 nan 0.000 0.490 319 S N 0.419 116.090 115.700 -0.049 0.000 2.575 319 S HA 0.432 4.902 4.470 -0.000 0.000 0.215 319 S C 1.024 175.564 174.600 -0.100 0.000 0.966 319 S CA -0.136 58.025 58.200 -0.066 0.000 0.911 319 S CB -0.373 62.790 63.200 -0.061 0.000 0.780 319 S HN 0.680 nan 8.310 nan 0.000 0.514 320 G N 0.465 109.204 108.800 -0.101 0.000 2.543 320 G HA2 0.535 4.495 3.960 -0.000 0.000 0.290 320 G HA3 0.535 4.495 3.960 -0.000 0.000 0.290 320 G C -0.956 173.866 174.900 -0.131 0.000 1.310 320 G CA -0.514 44.494 45.100 -0.154 0.000 1.025 320 G HN 0.259 nan 8.290 nan 0.000 0.502 321 T N 0.544 115.007 114.554 -0.152 0.000 2.824 321 T HA 0.246 4.596 4.350 -0.000 0.000 0.282 321 T C 0.988 175.744 174.700 0.094 0.000 0.993 321 T CA -0.636 61.452 62.100 -0.020 0.000 0.967 321 T CB 1.719 70.591 68.868 0.006 0.000 0.960 321 T HN 0.394 nan 8.240 nan 0.000 0.441 322 N N 1.482 120.242 118.700 0.100 0.000 2.025 322 N HA -0.044 4.696 4.740 -0.000 0.000 0.194 322 N C 0.390 176.008 175.510 0.180 0.000 1.044 322 N CA 1.086 54.206 53.050 0.116 0.000 0.851 322 N CB 0.060 38.604 38.487 0.095 0.000 1.036 322 N HN 0.374 nan 8.380 nan 0.000 0.422 323 V N -0.016 120.032 119.914 0.224 0.000 2.733 323 V HA 0.272 4.392 4.120 -0.000 0.000 0.306 323 V C -1.569 174.718 176.094 0.321 0.000 1.084 323 V CA -0.905 61.552 62.300 0.262 0.000 0.905 323 V CB 2.336 34.320 31.823 0.268 0.000 1.010 323 V HN 0.163 nan 8.190 nan 0.000 0.424 324 Y N 5.534 125.894 120.300 0.100 0.000 2.329 324 Y HA 0.724 5.274 4.550 -0.000 0.000 0.328 324 Y C -0.916 174.985 175.900 0.002 0.000 0.992 324 Y CA -1.578 56.529 58.100 0.012 0.000 1.151 324 Y CB 1.586 39.952 38.460 -0.157 0.000 1.150 324 Y HN 0.588 nan 8.280 nan 0.000 0.450 325 I N 7.984 128.481 120.570 -0.121 0.000 2.420 325 I HA 0.299 4.468 4.170 -0.000 0.000 0.282 325 I C -1.165 174.749 176.117 -0.338 0.000 1.019 325 I CA -0.725 60.480 61.300 -0.159 0.000 1.130 325 I CB 1.625 39.622 38.000 -0.005 0.000 1.262 325 I HN 0.489 nan 8.210 nan 0.000 0.454 326 L N 7.627 128.570 121.223 -0.467 0.000 2.435 326 L HA 0.482 4.822 4.340 -0.000 0.000 0.253 326 L C -0.699 176.062 176.870 -0.181 0.000 1.087 326 L CA 0.098 54.712 54.840 -0.376 0.000 0.950 326 L CB 0.384 42.112 42.059 -0.552 0.000 1.304 326 L HN 0.598 nan 8.230 nan 0.000 0.453 327 c N 3.128 121.644 118.600 -0.141 0.000 2.350 327 c HA 0.812 5.382 4.570 -0.000 0.000 0.348 327 c C 1.135 175.169 174.090 -0.093 0.000 1.260 327 c CA -0.766 55.499 56.329 -0.106 0.000 1.966 327 c CB 0.632 43.038 42.510 -0.174 0.000 2.380 327 c HN 0.864 nan 8.230 nan 0.000 0.535 328 A N 3.103 125.885 122.820 -0.062 0.000 2.406 328 A HA 0.429 4.749 4.320 -0.000 0.000 0.243 328 A C 0.565 178.107 177.584 -0.070 0.000 1.082 328 A CA 0.026 52.032 52.037 -0.053 0.000 0.786 328 A CB 0.091 19.073 19.000 -0.030 0.000 1.029 328 A HN 0.899 nan 8.150 nan 0.000 0.495 329 S N 0.122 115.785 115.700 -0.062 0.000 2.544 329 S HA 0.378 4.848 4.470 -0.000 0.000 0.290 329 S C 1.478 176.038 174.600 -0.068 0.000 1.276 329 S CA 0.987 59.145 58.200 -0.069 0.000 1.075 329 S CB 0.163 63.331 63.200 -0.053 0.000 0.849 329 S HN 2.174 nan 8.310 nan 0.000 0.494 330 G N 2.397 111.145 108.800 -0.087 0.000 2.184 330 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 330 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 330 G C 0.725 175.581 174.900 -0.072 0.000 0.975 330 G CA 0.360 45.413 45.100 -0.079 0.000 0.642 330 G HN 1.084 nan 8.290 nan 0.000 0.536 331 A N -1.216 121.560 122.820 -0.073 0.000 2.275 331 A HA 0.551 4.871 4.320 -0.000 0.000 0.212 331 A C 0.953 178.519 177.584 -0.031 0.000 1.201 331 A CA 1.283 53.297 52.037 -0.038 0.000 0.843 331 A CB 0.100 19.087 19.000 -0.022 0.000 0.873 331 A HN 0.968 nan 8.150 nan 0.000 0.492 332 c N 0.472 118.996 118.600 -0.126 0.000 2.431 332 c HA 0.760 5.330 4.570 -0.000 0.000 0.321 332 c C 0.042 173.911 174.090 -0.368 0.000 1.202 332 c CA -0.409 55.802 56.329 -0.196 0.000 1.398 332 c CB 0.689 42.928 42.510 -0.451 0.000 2.047 332 c HN 0.567 nan 8.230 nan 0.000 0.465 333 S N 1.548 117.128 115.700 -0.199 0.000 2.588 333 S HA 0.703 5.173 4.470 -0.000 0.000 0.269 333 S C -0.738 173.914 174.600 0.086 0.000 1.157 333 S CA -0.584 57.518 58.200 -0.164 0.000 0.824 333 S CB 0.988 64.140 63.200 -0.079 0.000 1.126 333 S HN 1.153 nan 8.310 nan 0.000 0.464 334 N N 0.012 118.757 118.700 0.076 0.000 2.681 334 N HA -0.126 4.614 4.740 -0.000 0.000 0.259 334 N C -1.573 174.186 175.510 0.416 0.000 1.066 334 N CA 0.796 53.956 53.050 0.183 0.000 0.717 334 N CB -1.358 37.215 38.487 0.143 0.000 0.885 334 N HN 0.596 nan 8.380 nan 0.000 0.547 335 W N 1.057 122.375 121.300 0.031 0.000 2.578 335 W HA 0.607 5.267 4.660 -0.000 0.000 0.346 335 W C 0.705 177.293 176.519 0.114 0.000 1.075 335 W CA -0.788 56.612 57.345 0.092 0.000 1.233 335 W CB 0.905 30.382 29.460 0.029 0.000 1.358 335 W HN 0.190 nan 8.180 nan 0.000 0.574 336 K N 2.114 122.773 120.400 0.432 0.000 2.613 336 K HA 0.323 4.643 4.320 -0.000 0.000 0.248 336 K C -1.796 175.102 176.600 0.496 0.000 0.959 336 K CA -0.427 56.067 56.287 0.344 0.000 0.855 336 K CB 0.890 33.511 32.500 0.201 0.000 1.143 336 K HN 0.342 nan 8.250 nan 0.000 0.437 337 W N 2.269 123.623 121.300 0.090 0.000 2.587 337 W HA 0.438 5.098 4.660 -0.000 0.000 0.324 337 W C -0.330 176.217 176.519 0.046 0.000 1.040 337 W CA -0.498 56.882 57.345 0.059 0.000 1.222 337 W CB 1.851 31.358 29.460 0.078 0.000 1.381 337 W HN 0.574 nan 8.180 nan 0.000 0.483 338 S N 0.067 115.886 115.700 0.198 0.000 2.579 338 S HA 0.654 5.124 4.470 -0.000 0.000 0.272 338 S C 0.251 174.892 174.600 0.067 0.000 1.141 338 S CA -0.372 57.906 58.200 0.129 0.000 0.843 338 S CB 1.586 64.844 63.200 0.097 0.000 1.122 338 S HN 1.543 nan 8.310 nan 0.000 0.468 339 G N 0.129 108.966 108.800 0.061 0.000 2.258 339 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.274 339 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.274 339 G C -0.039 174.871 174.900 0.017 0.000 1.021 339 G CA 0.223 45.342 45.100 0.033 0.000 0.798 339 G HN 1.324 nan 8.290 nan 0.000 0.507 340 V N 0.345 120.284 119.914 0.042 0.000 2.432 340 V HA 0.657 4.777 4.120 -0.000 0.000 0.271 340 V C 0.625 176.749 176.094 0.050 0.000 1.046 340 V CA 0.596 62.909 62.300 0.022 0.000 0.945 340 V CB 1.733 33.587 31.823 0.052 0.000 0.992 340 V HN 0.580 nan 8.190 nan 0.000 0.471 341 S N 4.738 120.452 115.700 0.023 0.000 2.381 341 S HA 0.493 4.963 4.470 -0.000 0.000 0.193 341 S C -1.048 173.565 174.600 0.022 0.000 1.287 341 S CA -0.379 57.841 58.200 0.032 0.000 1.199 341 S CB 0.790 64.006 63.200 0.026 0.000 1.214 341 S HN 0.422 nan 8.310 nan 0.000 0.444 342 V N 4.874 124.809 119.914 0.034 0.000 2.378 342 V HA 0.741 4.861 4.120 -0.000 0.000 0.288 342 V C 0.263 176.381 176.094 0.039 0.000 1.016 342 V CA -0.286 62.031 62.300 0.028 0.000 0.840 342 V CB 1.421 33.262 31.823 0.029 0.000 0.994 342 V HN 0.909 nan 8.190 nan 0.000 0.431 343 T N 0.603 115.174 114.554 0.028 0.000 2.841 343 T HA 0.820 5.170 4.350 -0.000 0.000 0.296 343 T C 0.564 175.275 174.700 0.018 0.000 1.166 343 T CA 0.109 62.225 62.100 0.027 0.000 1.007 343 T CB 2.103 70.985 68.868 0.023 0.000 1.253 343 T HN 1.444 nan 8.240 nan 0.000 0.511 344 G N -0.540 108.268 108.800 0.014 0.000 2.352 344 G HA2 0.141 4.101 3.960 -0.000 0.000 0.204 344 G HA3 0.141 4.101 3.960 -0.000 0.000 0.204 344 G C 0.481 175.382 174.900 0.001 0.000 1.004 344 G CA 0.174 45.278 45.100 0.006 0.000 0.648 344 G HN 1.331 nan 8.290 nan 0.000 0.491 345 G N -0.014 108.788 108.800 0.004 0.000 2.642 345 G HA2 0.606 4.566 3.960 -0.000 0.000 0.291 345 G HA3 0.606 4.566 3.960 -0.000 0.000 0.291 345 G C -0.135 174.765 174.900 0.000 0.000 1.345 345 G CA -0.457 44.639 45.100 -0.006 0.000 1.043 345 G HN 0.409 nan 8.290 nan 0.000 0.528 346 K N 0.307 120.701 120.400 -0.010 0.000 2.202 346 K HA 0.247 4.567 4.320 -0.000 0.000 0.264 346 K C 0.142 176.755 176.600 0.021 0.000 1.010 346 K CA -0.375 55.910 56.287 -0.004 0.000 0.940 346 K CB 0.845 33.331 32.500 -0.023 0.000 0.983 346 K HN 0.138 nan 8.250 nan 0.000 0.475 347 K N 1.824 122.240 120.400 0.026 0.000 2.276 347 K HA 0.059 4.379 4.320 -0.000 0.000 0.285 347 K C -0.379 176.249 176.600 0.046 0.000 1.062 347 K CA 0.077 56.392 56.287 0.046 0.000 0.918 347 K CB 1.343 33.866 32.500 0.038 0.000 1.055 347 K HN 0.605 nan 8.250 nan 0.000 0.477 348 S N 2.154 117.901 115.700 0.078 0.000 2.549 348 S HA -0.014 4.456 4.470 -0.000 0.000 0.286 348 S C 1.155 175.797 174.600 0.070 0.000 1.314 348 S CA 0.136 58.384 58.200 0.079 0.000 1.062 348 S CB 0.323 63.629 63.200 0.176 0.000 0.865 348 S HN 0.658 nan 8.310 nan 0.000 0.498 349 T N 1.749 116.329 114.554 0.045 0.000 3.069 349 T HA 0.342 4.692 4.350 -0.000 0.000 0.252 349 T C 0.691 175.427 174.700 0.061 0.000 1.053 349 T CA -0.258 61.867 62.100 0.041 0.000 0.964 349 T CB 0.064 68.943 68.868 0.019 0.000 1.005 349 T HN 0.487 nan 8.240 nan 0.000 0.532 350 K N 0.602 121.067 120.400 0.109 0.000 2.413 350 K HA 0.336 4.656 4.320 -0.000 0.000 0.204 350 K C 0.186 176.941 176.600 0.259 0.000 1.041 350 K CA -0.313 56.075 56.287 0.168 0.000 1.082 350 K CB -0.195 32.404 32.500 0.165 0.000 0.871 350 K HN 0.393 nan 8.250 nan 0.000 0.535 351 c N 2.579 121.301 118.600 0.202 0.000 2.676 351 c HA 0.316 4.886 4.570 -0.000 0.000 0.416 351 c C 1.111 175.209 174.090 0.013 0.000 1.299 351 c CA -0.365 56.026 56.329 0.104 0.000 2.048 351 c CB -0.049 42.503 42.510 0.070 0.000 2.713 351 c HN 0.496 nan 8.230 nan 0.000 0.624 352 S N 1.925 117.590 115.700 -0.059 0.000 2.540 352 S HA 0.475 4.945 4.470 -0.000 0.000 0.275 352 S C -0.515 174.007 174.600 -0.130 0.000 1.123 352 S CA -0.662 57.492 58.200 -0.076 0.000 0.907 352 S CB 0.962 64.129 63.200 -0.056 0.000 1.081 352 S HN 0.836 nan 8.310 nan 0.000 0.476 353 N N 0.736 119.357 118.700 -0.133 0.000 2.714 353 N HA -0.144 4.596 4.740 -0.000 0.000 0.252 353 N C -0.540 174.804 175.510 -0.276 0.000 1.014 353 N CA 0.777 53.721 53.050 -0.177 0.000 0.735 353 N CB -1.353 37.041 38.487 -0.154 0.000 0.924 353 N HN 0.812 nan 8.380 nan 0.000 0.540 354 I N 1.113 121.517 120.570 -0.276 0.000 2.668 354 I HA -0.009 4.161 4.170 -0.000 0.000 0.285 354 I C -1.426 174.421 176.117 -0.451 0.000 1.168 354 I CA -1.019 60.044 61.300 -0.395 0.000 1.424 354 I CB 0.066 37.889 38.000 -0.296 0.000 1.377 354 I HN -0.131 nan 8.210 nan 0.000 0.560 355 P HA -0.020 nan 4.420 nan 0.000 0.261 355 P C -0.533 176.564 177.300 -0.339 0.000 1.183 355 P CA -0.016 62.746 63.100 -0.563 0.000 0.761 355 P CB 0.271 31.458 31.700 -0.855 0.000 0.785 356 S N 2.195 117.755 115.700 -0.233 0.000 2.565 356 S HA 0.450 4.920 4.470 -0.000 0.000 0.276 356 S C 1.354 175.887 174.600 -0.112 0.000 1.326 356 S CA 0.054 58.161 58.200 -0.155 0.000 1.045 356 S CB 0.572 63.700 63.200 -0.120 0.000 0.918 356 S HN 0.922 nan 8.310 nan 0.000 0.505 357 G N 1.607 110.357 108.800 -0.083 0.000 2.168 357 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.263 357 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.263 357 G C 0.899 175.785 174.900 -0.022 0.000 0.977 357 G CA 0.753 45.827 45.100 -0.043 0.000 0.659 357 G HN 1.607 nan 8.290 nan 0.000 0.533 358 S N -1.004 114.667 115.700 -0.048 0.000 2.470 358 S HA 0.388 4.858 4.470 -0.000 0.000 0.225 358 S C 2.387 177.011 174.600 0.040 0.000 1.006 358 S CA 1.470 59.676 58.200 0.010 0.000 0.934 358 S CB 0.167 63.353 63.200 -0.022 0.000 0.778 358 S HN 2.352 nan 8.310 nan 0.000 0.517 359 G N 1.058 109.853 108.800 -0.008 0.000 2.199 359 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.254 359 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.254 359 G C 0.292 175.194 174.900 0.003 0.000 0.982 359 G CA -0.017 45.111 45.100 0.047 0.000 0.632 359 G HN 1.315 nan 8.290 nan 0.000 0.529 360 A N 0.007 122.653 122.820 -0.291 0.000 2.462 360 A HA 0.873 5.193 4.320 -0.000 0.000 0.243 360 A C 0.632 177.996 177.584 -0.367 0.000 1.076 360 A CA 1.334 52.905 52.037 -0.775 0.000 0.773 360 A CB 0.655 18.749 19.000 -1.509 0.000 1.010 360 A HN 2.267 nan 8.150 nan 0.000 0.493 361 A N 1.340 124.033 122.820 -0.212 0.000 2.589 361 A HA 0.579 4.899 4.320 -0.000 0.000 0.296 361 A C -0.293 177.318 177.584 0.046 0.000 1.062 361 A CA -0.470 51.532 52.037 -0.058 0.000 0.686 361 A CB 0.454 19.464 19.000 0.016 0.000 1.282 361 A HN 1.056 nan 8.150 nan 0.000 0.404 362 c N 0.000 118.626 118.600 0.043 0.000 2.653 362 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 362 c CA 0.000 56.391 56.329 0.104 0.000 1.963 362 c CB 0.000 42.572 42.510 0.103 0.000 2.134 362 c HN 0.000 nan 8.230 nan 0.000 0.568