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 1ur5_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKKISIIGAG FVGSTTAHWL AAKELGDIVL LDIVEGVPQG KALDLYEASP DATA SEQUENCE IEGFDVRVTG TNNYADTANS DVIVVTSGAX XXXXXXXEDL IKVNADITRA DATA SEQUENCE CISQAAPLSP NAVIIMVNNP LDAMTYLAAE VSGFPKERVI GQAGVLDAAR DATA SEQUENCE YRTFIAMEAG VSVEDVQAML MGGHGDEMVP LPRFSCISGI PVSEFIAPDR DATA SEQUENCE LAQIVERTRK GGGEIVNLLK TGSAYYAPAA ATAQMVEAVL KDKKRVMPVA DATA SEQUENCE AYLTGQYGLN DIYFGVPVIL GAGGVEKILE LPLNEEEMAL LNASAKAVRA DATA SEQUENCE TLDTLKS 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 0.000 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 3 K N 1.808 122.207 120.400 -0.001 0.000 2.230 3 K HA 0.188 4.508 4.320 -0.000 0.000 0.253 3 K C -0.345 176.255 176.600 0.000 0.000 1.008 3 K CA -0.015 56.273 56.287 0.002 0.000 0.910 3 K CB 0.654 33.156 32.500 0.003 0.000 0.994 3 K HN 0.460 nan 8.250 nan 0.000 0.495 4 K N 1.615 122.019 120.400 0.007 0.000 2.471 4 K HA 0.380 4.700 4.320 -0.000 0.000 0.252 4 K C -1.319 175.289 176.600 0.013 0.000 0.938 4 K CA -0.569 55.721 56.287 0.006 0.000 0.796 4 K CB 0.837 33.343 32.500 0.011 0.000 1.161 4 K HN 0.344 nan 8.250 nan 0.000 0.425 5 I N 2.375 122.949 120.570 0.007 0.000 2.436 5 I HA 0.248 4.417 4.170 -0.000 0.000 0.289 5 I C -0.595 175.528 176.117 0.010 0.000 1.010 5 I CA -0.307 61.002 61.300 0.015 0.000 1.098 5 I CB 2.202 40.212 38.000 0.016 0.000 1.266 5 I HN 0.420 nan 8.210 nan 0.000 0.434 6 S N 6.453 122.164 115.700 0.019 0.000 2.451 6 S HA 0.662 5.132 4.470 -0.000 0.000 0.301 6 S C -0.277 174.328 174.600 0.009 0.000 1.116 6 S CA -0.458 57.748 58.200 0.009 0.000 1.093 6 S CB 0.857 64.070 63.200 0.022 0.000 1.017 6 S HN 0.346 nan 8.310 nan 0.000 0.482 7 I N 4.137 124.703 120.570 -0.007 0.000 2.355 7 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 7 I C -0.755 175.346 176.117 -0.026 0.000 0.999 7 I CA -0.600 60.697 61.300 -0.005 0.000 1.163 7 I CB 1.070 39.069 38.000 -0.002 0.000 1.316 7 I HN 0.387 nan 8.210 nan 0.000 0.454 8 I N 5.752 126.314 120.570 -0.012 0.000 2.301 8 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 8 I C 0.752 176.858 176.117 -0.019 0.000 1.046 8 I CA -0.284 61.003 61.300 -0.023 0.000 1.282 8 I CB 0.097 38.119 38.000 0.038 0.000 1.409 8 I HN 0.836 nan 8.210 nan 0.000 0.484 9 G N 4.866 113.640 108.800 -0.044 0.000 2.992 9 G HA2 0.117 4.077 3.960 -0.000 0.000 0.677 9 G HA3 0.117 4.077 3.960 -0.000 0.000 0.677 9 G C -0.024 174.844 174.900 -0.054 0.000 1.191 9 G CA -0.368 44.708 45.100 -0.040 0.000 1.178 9 G HN 0.936 nan 8.290 nan 0.000 0.506 10 A N 1.554 124.327 122.820 -0.077 0.000 2.929 10 A HA 0.732 5.052 4.320 -0.000 0.000 0.279 10 A C 1.495 178.993 177.584 -0.144 0.000 1.418 10 A CA 1.174 53.155 52.037 -0.094 0.000 1.035 10 A CB -0.278 18.665 19.000 -0.095 0.000 1.047 10 A HN 1.925 nan 8.150 nan 0.000 0.609 11 G N -1.018 107.699 108.800 -0.138 0.000 2.531 11 G HA2 0.408 4.368 3.960 -0.000 0.000 0.253 11 G HA3 0.408 4.368 3.960 -0.000 0.000 0.253 11 G C 0.600 175.339 174.900 -0.268 0.000 1.439 11 G CA -0.441 44.522 45.100 -0.228 0.000 1.056 11 G HN 0.174 nan 8.290 nan 0.000 0.555 12 F N -0.690 119.122 119.950 -0.231 0.000 2.069 12 F HA -0.125 4.401 4.527 -0.000 0.000 0.298 12 F C 2.969 178.642 175.800 -0.211 0.000 1.113 12 F CA 1.428 59.185 58.000 -0.404 0.000 1.214 12 F CB -0.752 37.817 39.000 -0.717 0.000 0.978 12 F HN 0.019 nan 8.300 nan 0.000 0.474 13 V N -0.226 119.751 119.914 0.106 0.000 2.307 13 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 13 V C 2.657 178.788 176.094 0.061 0.000 1.045 13 V CA 1.959 64.321 62.300 0.103 0.000 1.024 13 V CB -1.556 30.318 31.823 0.085 0.000 0.651 13 V HN 0.483 nan 8.190 nan 0.000 0.449 14 G N 0.418 109.231 108.800 0.022 0.000 2.421 14 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 14 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 14 G C 1.891 176.800 174.900 0.015 0.000 1.171 14 G CA 1.450 46.557 45.100 0.011 0.000 0.775 14 G HN 0.637 nan 8.290 nan 0.000 0.543 15 S N 0.020 115.711 115.700 -0.015 0.000 2.383 15 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 15 S C 2.244 176.891 174.600 0.078 0.000 1.026 15 S CA 1.992 60.190 58.200 -0.004 0.000 0.981 15 S CB -0.776 62.380 63.200 -0.074 0.000 0.818 15 S HN 0.255 nan 8.310 nan 0.000 0.472 16 T N 2.165 116.786 114.554 0.112 0.000 2.821 16 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 16 T C 1.956 176.791 174.700 0.225 0.000 1.046 16 T CA 1.849 64.079 62.100 0.217 0.000 1.139 16 T CB -0.927 68.078 68.868 0.229 0.000 0.871 16 T HN 0.560 nan 8.240 nan 0.000 0.454 17 T N 2.029 116.676 114.554 0.155 0.000 2.746 17 T HA -0.018 4.331 4.350 -0.000 0.000 0.267 17 T C 2.418 177.217 174.700 0.165 0.000 1.039 17 T CA 1.127 63.318 62.100 0.151 0.000 1.142 17 T CB -0.524 68.400 68.868 0.094 0.000 0.866 17 T HN 0.432 nan 8.240 nan 0.000 0.444 18 A N 0.841 123.731 122.820 0.117 0.000 1.933 18 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 18 A C 2.038 179.682 177.584 0.100 0.000 1.175 18 A CA 1.953 54.034 52.037 0.074 0.000 0.628 18 A CB -1.004 18.018 19.000 0.036 0.000 0.814 18 A HN 0.751 nan 8.150 nan 0.000 0.444 19 H N -3.084 116.011 119.070 0.041 0.000 2.321 19 H HA -0.240 4.316 4.556 -0.000 0.000 0.300 19 H C 2.029 177.354 175.328 -0.005 0.000 1.087 19 H CA 1.679 57.740 56.048 0.022 0.000 1.319 19 H CB -0.195 29.635 29.762 0.113 0.000 1.379 19 H HN 0.697 nan 8.280 nan 0.000 0.501 20 W N 1.473 122.734 121.300 -0.065 0.000 2.358 20 W HA -0.158 4.502 4.660 -0.000 0.000 0.303 20 W C 2.174 178.606 176.519 -0.146 0.000 1.208 20 W CA 1.378 58.630 57.345 -0.155 0.000 1.274 20 W CB -0.378 29.035 29.460 -0.079 0.000 1.138 20 W HN 0.151 nan 8.180 nan 0.000 0.515 21 L N 0.051 121.296 121.223 0.037 0.000 2.046 21 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 21 L C 2.635 179.308 176.870 -0.329 0.000 1.077 21 L CA 1.379 56.154 54.840 -0.109 0.000 0.747 21 L CB -1.395 40.676 42.059 0.021 0.000 0.896 21 L HN 0.062 nan 8.230 nan 0.000 0.432 22 A N 0.049 122.633 122.820 -0.392 0.000 1.898 22 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 22 A C 2.550 179.481 177.584 -1.089 0.000 1.181 22 A CA 1.496 53.090 52.037 -0.739 0.000 0.620 22 A CB -0.664 17.837 19.000 -0.831 0.000 0.819 22 A HN 0.375 nan 8.150 nan 0.000 0.442 23 A N -0.442 121.875 122.820 -0.838 0.000 1.940 23 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 23 A C 1.811 179.119 177.584 -0.459 0.000 1.176 23 A CA 1.755 53.450 52.037 -0.569 0.000 0.631 23 A CB -0.260 18.467 19.000 -0.455 0.000 0.814 23 A HN 0.293 nan 8.150 nan 0.000 0.446 24 K N -0.180 119.845 120.400 -0.624 0.000 2.458 24 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 24 K C -0.112 176.302 176.600 -0.311 0.000 1.024 24 K CA 0.280 56.248 56.287 -0.532 0.000 1.108 24 K CB -0.189 31.797 32.500 -0.855 0.000 0.846 24 K HN 0.660 nan 8.250 nan 0.000 0.518 25 E N 0.537 120.576 120.200 -0.269 0.000 2.440 25 E HA -0.224 4.126 4.350 -0.000 0.000 0.246 25 E C 0.424 176.951 176.600 -0.121 0.000 1.165 25 E CA 0.066 56.384 56.400 -0.137 0.000 0.726 25 E CB -1.605 28.072 29.700 -0.038 0.000 1.271 25 E HN 0.282 nan 8.360 nan 0.000 0.397 26 L N -0.894 120.234 121.223 -0.158 0.000 2.376 26 L HA 0.039 4.378 4.340 -0.000 0.000 0.219 26 L C 1.276 178.113 176.870 -0.055 0.000 1.133 26 L CA 1.075 55.859 54.840 -0.093 0.000 0.816 26 L CB 0.044 42.054 42.059 -0.081 0.000 0.933 26 L HN 0.396 nan 8.230 nan 0.000 0.449 27 G N -1.649 107.112 108.800 -0.065 0.000 2.337 27 G HA2 0.021 3.981 3.960 -0.000 0.000 0.298 27 G HA3 0.021 3.981 3.960 -0.000 0.000 0.298 27 G C -1.881 172.988 174.900 -0.052 0.000 1.335 27 G CA -0.922 44.154 45.100 -0.041 0.000 0.875 27 G HN -0.201 nan 8.290 nan 0.000 0.579 28 D N 0.006 120.383 120.400 -0.037 0.000 2.382 28 D HA 0.449 5.089 4.640 -0.000 0.000 0.245 28 D C 0.272 176.543 176.300 -0.047 0.000 1.120 28 D CA 0.602 54.573 54.000 -0.048 0.000 0.890 28 D CB 1.511 42.291 40.800 -0.032 0.000 1.201 28 D HN 0.363 nan 8.370 nan 0.000 0.433 29 I N 1.302 121.833 120.570 -0.064 0.000 2.433 29 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 29 I C -0.396 175.696 176.117 -0.042 0.000 1.001 29 I CA -0.954 60.317 61.300 -0.050 0.000 1.119 29 I CB 2.091 40.054 38.000 -0.061 0.000 1.289 29 I HN -0.102 nan 8.210 nan 0.000 0.438 30 V N 7.255 127.151 119.914 -0.030 0.000 2.407 30 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 30 V C -0.149 175.921 176.094 -0.040 0.000 1.018 30 V CA -0.492 61.788 62.300 -0.033 0.000 0.842 30 V CB 1.829 33.636 31.823 -0.027 0.000 0.996 30 V HN 0.487 nan 8.190 nan 0.000 0.426 31 L N 5.931 127.127 121.223 -0.046 0.000 2.264 31 L HA 0.589 4.929 4.340 -0.000 0.000 0.289 31 L C -0.453 176.366 176.870 -0.085 0.000 1.044 31 L CA -0.224 54.582 54.840 -0.056 0.000 0.807 31 L CB 1.469 43.500 42.059 -0.046 0.000 1.192 31 L HN 0.523 nan 8.230 nan 0.000 0.425 32 L N 4.092 125.245 121.223 -0.116 0.000 2.346 32 L HA 0.656 4.996 4.340 -0.000 0.000 0.274 32 L C -1.175 175.598 176.870 -0.162 0.000 1.007 32 L CA -0.197 54.533 54.840 -0.183 0.000 0.818 32 L CB 1.879 43.747 42.059 -0.319 0.000 1.284 32 L HN 0.563 nan 8.230 nan 0.000 0.424 33 D N 2.636 122.942 120.400 -0.158 0.000 2.609 33 D HA 0.154 4.794 4.640 -0.000 0.000 0.239 33 D C 0.160 176.403 176.300 -0.096 0.000 1.229 33 D CA -0.487 53.447 54.000 -0.111 0.000 0.808 33 D CB 2.479 43.226 40.800 -0.088 0.000 1.448 33 D HN 0.675 nan 8.370 nan 0.000 0.433 34 I N 1.253 121.790 120.570 -0.055 0.000 2.617 34 I HA 0.010 4.180 4.170 -0.000 0.000 0.256 34 I C 0.073 176.173 176.117 -0.029 0.000 1.167 34 I CA 0.614 61.898 61.300 -0.026 0.000 1.469 34 I CB 0.469 38.471 38.000 0.002 0.000 1.098 34 I HN 0.094 nan 8.210 nan 0.000 0.436 35 V N 3.426 123.317 119.914 -0.039 0.000 2.488 35 V HA 0.076 4.196 4.120 -0.000 0.000 0.277 35 V C 0.152 176.220 176.094 -0.042 0.000 1.046 35 V CA -0.416 61.861 62.300 -0.038 0.000 0.986 35 V CB 0.703 32.498 31.823 -0.046 0.000 0.989 35 V HN 0.233 nan 8.190 nan 0.000 0.475 36 E N 3.231 123.411 120.200 -0.033 0.000 2.373 36 E HA 0.398 4.748 4.350 -0.000 0.000 0.267 36 E C 1.295 177.874 176.600 -0.035 0.000 1.032 36 E CA 0.640 57.021 56.400 -0.032 0.000 0.889 36 E CB 0.781 30.467 29.700 -0.023 0.000 0.984 36 E HN 0.956 nan 8.360 nan 0.000 0.425 37 G N 1.486 110.265 108.800 -0.034 0.000 2.498 37 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.229 37 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.229 37 G C 1.135 176.009 174.900 -0.043 0.000 1.156 37 G CA 0.304 45.383 45.100 -0.034 0.000 0.680 37 G HN 0.413 nan 8.290 nan 0.000 0.512 38 V N 3.630 123.512 119.914 -0.054 0.000 2.220 38 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 38 V C 1.018 177.070 176.094 -0.070 0.000 1.049 38 V CA 3.136 65.394 62.300 -0.071 0.000 1.003 38 V CB -1.388 30.383 31.823 -0.086 0.000 0.634 38 V HN 0.552 nan 8.190 nan 0.000 0.444 39 P HA -0.184 nan 4.420 nan 0.000 0.217 39 P C 1.420 178.695 177.300 -0.042 0.000 1.150 39 P CA 1.490 64.552 63.100 -0.063 0.000 0.832 39 P CB 0.007 31.664 31.700 -0.072 0.000 0.787 40 Q N 0.111 119.890 119.800 -0.034 0.000 2.084 40 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 40 Q C 2.607 178.602 176.000 -0.009 0.000 0.978 40 Q CA 2.143 57.936 55.803 -0.015 0.000 0.844 40 Q CB -1.505 27.224 28.738 -0.015 0.000 0.898 40 Q HN 0.301 nan 8.270 nan 0.000 0.426 41 G N 0.637 109.423 108.800 -0.023 0.000 2.402 41 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 41 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 41 G C 1.211 176.098 174.900 -0.020 0.000 1.162 41 G CA 0.628 45.715 45.100 -0.022 0.000 0.777 41 G HN 0.223 nan 8.290 nan 0.000 0.539 42 K N 0.563 120.941 120.400 -0.037 0.000 2.097 42 K HA 0.090 4.410 4.320 -0.000 0.000 0.205 42 K C 2.916 179.512 176.600 -0.008 0.000 1.050 42 K CA 0.874 57.138 56.287 -0.040 0.000 0.938 42 K CB -0.156 32.302 32.500 -0.070 0.000 0.718 42 K HN 0.268 nan 8.250 nan 0.000 0.442 43 A N 1.425 124.249 122.820 0.006 0.000 1.898 43 A HA -0.143 4.176 4.320 -0.000 0.000 0.216 43 A C 2.085 179.733 177.584 0.106 0.000 1.181 43 A CA 1.080 53.141 52.037 0.041 0.000 0.620 43 A CB -0.461 18.558 19.000 0.032 0.000 0.819 43 A HN 0.210 nan 8.150 nan 0.000 0.442 44 L N 0.247 121.523 121.223 0.089 0.000 2.056 44 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 44 L C 1.952 178.878 176.870 0.093 0.000 1.078 44 L CA 2.640 57.545 54.840 0.109 0.000 0.749 44 L CB -0.659 41.426 42.059 0.043 0.000 0.901 44 L HN 0.466 nan 8.230 nan 0.000 0.433 45 D N -0.667 119.763 120.400 0.049 0.000 2.104 45 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 45 D C 2.207 178.540 176.300 0.056 0.000 0.994 45 D CA 1.705 55.722 54.000 0.029 0.000 0.830 45 D CB -0.151 40.648 40.800 -0.002 0.000 0.959 45 D HN 0.415 nan 8.370 nan 0.000 0.452 46 L N -0.633 120.631 121.223 0.068 0.000 2.046 46 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 46 L C 2.515 179.555 176.870 0.282 0.000 1.077 46 L CA 1.137 56.040 54.840 0.105 0.000 0.747 46 L CB -0.605 41.496 42.059 0.070 0.000 0.896 46 L HN 0.196 nan 8.230 nan 0.000 0.432 47 Y N 0.944 121.313 120.300 0.116 0.000 2.165 47 Y HA -0.287 4.263 4.550 -0.000 0.000 0.286 47 Y C 2.358 178.259 175.900 0.001 0.000 1.155 47 Y CA 1.207 59.369 58.100 0.104 0.000 1.164 47 Y CB 0.167 38.661 38.460 0.057 0.000 0.978 47 Y HN 0.268 nan 8.280 nan 0.000 0.513 48 E N -0.173 120.120 120.200 0.156 0.000 2.472 48 E HA -0.122 4.228 4.350 -0.000 0.000 0.200 48 E C 1.795 178.402 176.600 0.012 0.000 1.046 48 E CA 0.406 56.812 56.400 0.011 0.000 0.871 48 E CB 0.006 29.696 29.700 -0.018 0.000 0.806 48 E HN 0.488 nan 8.360 nan 0.000 0.533 49 A N 1.098 123.957 122.820 0.064 0.000 2.178 49 A HA -0.044 4.276 4.320 -0.000 0.000 0.211 49 A C 2.206 179.754 177.584 -0.060 0.000 1.157 49 A CA 0.690 52.761 52.037 0.056 0.000 0.780 49 A CB -0.197 18.889 19.000 0.143 0.000 0.828 49 A HN 0.269 nan 8.150 nan 0.000 0.476 50 S N 0.904 116.432 115.700 -0.286 0.000 2.383 50 S HA -0.096 4.373 4.470 -0.000 0.000 0.229 50 S C -0.460 173.868 174.600 -0.453 0.000 1.030 50 S CA 1.614 59.280 58.200 -0.891 0.000 1.002 50 S CB -1.555 61.034 63.200 -1.019 0.000 0.829 50 S HN 0.410 nan 8.310 nan 0.000 0.467 51 P HA 0.150 nan 4.420 nan 0.000 0.221 51 P C 1.276 178.522 177.300 -0.090 0.000 1.150 51 P CA 0.714 63.733 63.100 -0.136 0.000 0.800 51 P CB -0.091 31.553 31.700 -0.093 0.000 0.787 52 I N -0.556 119.973 120.570 -0.068 0.000 2.277 52 I HA -0.136 4.034 4.170 -0.000 0.000 0.243 52 I C 2.018 178.141 176.117 0.010 0.000 1.094 52 I CA 1.362 62.653 61.300 -0.015 0.000 1.393 52 I CB -0.450 37.559 38.000 0.015 0.000 1.078 52 I HN -0.063 nan 8.210 nan 0.000 0.417 53 E N 0.620 120.836 120.200 0.026 0.000 2.299 53 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 53 E C 1.125 177.774 176.600 0.081 0.000 0.998 53 E CA 0.564 57.032 56.400 0.113 0.000 0.851 53 E CB 0.161 30.051 29.700 0.315 0.000 0.795 53 E HN 0.562 nan 8.360 nan 0.000 0.492 54 G N 1.986 110.763 108.800 -0.038 0.000 2.212 54 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.255 54 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.255 54 G C -0.238 174.680 174.900 0.030 0.000 1.062 54 G CA 0.372 45.453 45.100 -0.032 0.000 0.815 54 G HN 0.275 nan 8.290 nan 0.000 0.497 55 F N -0.876 119.076 119.950 0.003 0.000 2.508 55 F HA 0.777 5.304 4.527 -0.000 0.000 0.325 55 F C -0.498 175.299 175.800 -0.005 0.000 1.090 55 F CA -2.579 55.410 58.000 -0.018 0.000 0.945 55 F CB 1.760 40.734 39.000 -0.042 0.000 1.156 55 F HN -0.072 nan 8.300 nan 0.000 0.463 56 D N 4.127 124.648 120.400 0.202 0.000 2.479 56 D HA 0.398 5.038 4.640 -0.000 0.000 0.247 56 D C -0.900 175.481 176.300 0.135 0.000 1.119 56 D CA 0.229 54.302 54.000 0.121 0.000 0.922 56 D CB 1.652 42.487 40.800 0.059 0.000 1.014 56 D HN 0.622 nan 8.370 nan 0.000 0.510 57 V N -0.720 119.299 119.914 0.175 0.000 2.932 57 V HA 0.543 4.663 4.120 -0.000 0.000 0.307 57 V C -0.352 175.678 176.094 -0.106 0.000 1.147 57 V CA -1.241 61.085 62.300 0.042 0.000 0.951 57 V CB 2.351 34.179 31.823 0.007 0.000 1.031 57 V HN 0.112 nan 8.190 nan 0.000 0.426 58 R N 2.092 122.500 120.500 -0.152 0.000 2.389 58 R HA 0.677 5.017 4.340 -0.000 0.000 0.295 58 R C -1.011 175.119 176.300 -0.283 0.000 1.075 58 R CA -0.404 55.520 56.100 -0.293 0.000 1.005 58 R CB 1.598 31.835 30.300 -0.103 0.000 0.987 58 R HN 0.682 nan 8.270 nan 0.000 0.452 59 V N 3.044 122.697 119.914 -0.435 0.000 2.376 59 V HA 0.276 4.396 4.120 -0.000 0.000 0.287 59 V C 0.029 176.083 176.094 -0.066 0.000 1.015 59 V CA -0.716 61.467 62.300 -0.194 0.000 0.834 59 V CB 1.482 33.224 31.823 -0.135 0.000 1.001 59 V HN 0.957 nan 8.190 nan 0.000 0.428 60 T N 1.278 115.817 114.554 -0.025 0.000 2.887 60 T HA 0.842 5.192 4.350 -0.000 0.000 0.288 60 T C 0.020 174.718 174.700 -0.003 0.000 1.021 60 T CA -0.550 61.560 62.100 0.018 0.000 1.000 60 T CB 2.127 71.007 68.868 0.019 0.000 1.034 60 T HN 0.822 nan 8.240 nan 0.000 0.467 61 G N -0.012 108.789 108.800 0.001 0.000 2.420 61 G HA2 0.644 4.604 3.960 -0.000 0.000 0.331 61 G HA3 0.644 4.604 3.960 -0.000 0.000 0.331 61 G C -0.897 173.982 174.900 -0.034 0.000 1.168 61 G CA -0.682 44.403 45.100 -0.024 0.000 0.936 61 G HN 0.949 nan 8.290 nan 0.000 0.479 62 T N -0.938 113.579 114.554 -0.062 0.000 2.792 62 T HA 0.384 4.734 4.350 -0.000 0.000 0.303 62 T C -0.048 174.588 174.700 -0.106 0.000 1.310 62 T CA -0.668 61.390 62.100 -0.071 0.000 1.007 62 T CB 1.333 70.159 68.868 -0.071 0.000 1.335 62 T HN 0.446 nan 8.240 nan 0.000 0.504 63 N N 0.917 119.561 118.700 -0.093 0.000 2.159 63 N HA 0.219 4.959 4.740 -0.000 0.000 0.217 63 N C -0.462 174.984 175.510 -0.107 0.000 1.223 63 N CA -0.346 52.641 53.050 -0.105 0.000 0.896 63 N CB 0.487 38.941 38.487 -0.055 0.000 1.064 63 N HN 0.298 nan 8.380 nan 0.000 0.518 64 N N 0.428 119.072 118.700 -0.093 0.000 2.444 64 N HA 0.102 4.841 4.740 -0.000 0.000 0.262 64 N C -0.049 175.430 175.510 -0.052 0.000 0.974 64 N CA -0.253 52.777 53.050 -0.033 0.000 0.933 64 N CB 0.701 39.190 38.487 0.002 0.000 1.137 64 N HN 0.050 nan 8.380 nan 0.000 0.498 65 Y N 2.154 122.453 120.300 -0.001 0.000 2.403 65 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 65 Y C 2.182 178.085 175.900 0.005 0.000 1.143 65 Y CA 1.383 59.483 58.100 -0.000 0.000 1.257 65 Y CB -0.024 38.434 38.460 -0.002 0.000 0.984 65 Y HN 0.747 nan 8.280 nan 0.000 0.550 66 A N -0.152 122.749 122.820 0.135 0.000 1.972 66 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 66 A C 1.762 179.380 177.584 0.056 0.000 1.169 66 A CA 1.882 53.970 52.037 0.085 0.000 0.635 66 A CB -0.467 18.568 19.000 0.059 0.000 0.810 66 A HN 0.338 nan 8.150 nan 0.000 0.446 67 D N -0.504 119.915 120.400 0.032 0.000 2.371 67 D HA -0.063 4.577 4.640 -0.000 0.000 0.221 67 D C 1.706 178.015 176.300 0.015 0.000 0.986 67 D CA 1.541 55.548 54.000 0.013 0.000 0.899 67 D CB -0.188 40.606 40.800 -0.010 0.000 0.902 67 D HN 0.664 nan 8.370 nan 0.000 0.530 68 T N -2.416 112.159 114.554 0.036 0.000 3.086 68 T HA 0.377 4.727 4.350 -0.000 0.000 0.250 68 T C 0.947 175.686 174.700 0.065 0.000 1.074 68 T CA -0.294 61.834 62.100 0.047 0.000 0.988 68 T CB 0.221 69.135 68.868 0.077 0.000 0.988 68 T HN 0.033 nan 8.240 nan 0.000 0.530 69 A N 2.326 125.184 122.820 0.063 0.000 2.561 69 A HA 0.327 4.647 4.320 -0.000 0.000 0.234 69 A C 0.900 178.513 177.584 0.047 0.000 1.055 69 A CA -0.066 52.006 52.037 0.059 0.000 0.756 69 A CB -0.479 18.550 19.000 0.049 0.000 0.986 69 A HN 0.586 nan 8.150 nan 0.000 0.505 70 N N 0.144 118.874 118.700 0.049 0.000 2.754 70 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 70 N C -0.297 175.236 175.510 0.038 0.000 1.093 70 N CA 1.229 54.301 53.050 0.038 0.000 0.699 70 N CB -1.640 36.862 38.487 0.026 0.000 1.016 70 N HN 0.602 nan 8.380 nan 0.000 0.552 71 S N 0.207 115.939 115.700 0.053 0.000 2.584 71 S HA 0.171 4.641 4.470 -0.000 0.000 0.273 71 S C 1.182 175.814 174.600 0.053 0.000 1.311 71 S CA -0.640 57.589 58.200 0.050 0.000 1.034 71 S CB 1.386 64.621 63.200 0.059 0.000 0.939 71 S HN 0.104 nan 8.310 nan 0.000 0.513 72 D N 0.593 121.018 120.400 0.042 0.000 2.240 72 D HA 0.082 4.722 4.640 -0.000 0.000 0.206 72 D C 0.057 176.391 176.300 0.058 0.000 0.963 72 D CA 0.973 54.998 54.000 0.041 0.000 0.863 72 D CB 0.371 41.188 40.800 0.029 0.000 0.973 72 D HN 0.186 nan 8.370 nan 0.000 0.501 73 V N 1.320 121.269 119.914 0.059 0.000 2.808 73 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 73 V C -0.574 175.558 176.094 0.063 0.000 1.099 73 V CA -0.715 61.624 62.300 0.066 0.000 0.920 73 V CB 2.998 34.854 31.823 0.055 0.000 1.014 73 V HN -0.110 nan 8.190 nan 0.000 0.425 74 I N 4.024 124.633 120.570 0.066 0.000 2.418 74 I HA 0.498 4.668 4.170 -0.000 0.000 0.287 74 I C -0.721 175.417 176.117 0.036 0.000 1.008 74 I CA -0.801 60.530 61.300 0.052 0.000 1.104 74 I CB 2.034 40.066 38.000 0.053 0.000 1.264 74 I HN 0.260 nan 8.210 nan 0.000 0.438 75 V N 7.267 127.199 119.914 0.030 0.000 2.427 75 V HA 0.362 4.482 4.120 -0.000 0.000 0.286 75 V C -0.051 176.054 176.094 0.017 0.000 1.034 75 V CA -0.640 61.674 62.300 0.023 0.000 0.893 75 V CB 2.025 33.865 31.823 0.028 0.000 0.982 75 V HN 0.383 nan 8.190 nan 0.000 0.452 76 V N 4.460 124.380 119.914 0.010 0.000 2.334 76 V HA 0.448 4.568 4.120 -0.000 0.000 0.281 76 V C 0.439 176.538 176.094 0.009 0.000 1.016 76 V CA -0.235 62.070 62.300 0.009 0.000 0.832 76 V CB 1.443 33.264 31.823 -0.003 0.000 0.999 76 V HN 1.026 nan 8.190 nan 0.000 0.439 77 T N -0.801 113.759 114.554 0.010 0.000 3.630 77 T HA 0.189 4.539 4.350 -0.000 0.000 0.238 77 T C 0.634 175.337 174.700 0.006 0.000 1.195 77 T CA 0.200 62.307 62.100 0.011 0.000 1.433 77 T CB 0.404 69.281 68.868 0.015 0.000 0.940 77 T HN 0.614 nan 8.240 nan 0.000 0.641 78 S N -0.644 115.060 115.700 0.008 0.000 2.603 78 S HA 0.466 4.936 4.470 -0.000 0.000 0.232 78 S C 1.286 175.891 174.600 0.008 0.000 1.016 78 S CA -0.242 57.962 58.200 0.006 0.000 0.976 78 S CB 0.034 63.243 63.200 0.015 0.000 0.921 78 S HN 0.799 nan 8.310 nan 0.000 0.516 79 G N 1.435 110.241 108.800 0.010 0.000 2.614 79 G HA2 0.511 4.471 3.960 -0.000 0.000 0.239 79 G HA3 0.511 4.471 3.960 -0.000 0.000 0.239 79 G C 0.275 175.182 174.900 0.012 0.000 1.240 79 G CA -0.082 45.024 45.100 0.010 0.000 0.842 79 G HN 0.666 nan 8.290 nan 0.000 0.584 90 D N 1.006 121.408 120.400 0.003 0.000 2.271 90 D HA -0.025 4.615 4.640 -0.000 0.000 0.206 90 D C 1.917 178.219 176.300 0.004 0.000 0.967 90 D CA 0.406 54.408 54.000 0.003 0.000 0.867 90 D CB 0.418 41.220 40.800 0.003 0.000 0.960 90 D HN 0.179 nan 8.370 nan 0.000 0.509 91 L N 1.262 122.488 121.223 0.005 0.000 2.046 91 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 91 L C 2.118 178.991 176.870 0.006 0.000 1.077 91 L CA 1.258 56.101 54.840 0.006 0.000 0.747 91 L CB -0.369 41.694 42.059 0.007 0.000 0.896 91 L HN -0.073 nan 8.230 nan 0.000 0.432 92 I N -0.812 119.760 120.570 0.005 0.000 2.226 92 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 92 I C 2.369 178.487 176.117 0.003 0.000 1.100 92 I CA 1.267 62.569 61.300 0.004 0.000 1.374 92 I CB -0.430 37.570 38.000 0.001 0.000 1.057 92 I HN 0.255 nan 8.210 nan 0.000 0.413 93 K N 0.592 120.993 120.400 0.002 0.000 1.985 93 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 93 K C 2.105 178.706 176.600 0.002 0.000 1.047 93 K CA 1.470 57.758 56.287 0.002 0.000 0.932 93 K CB -0.435 32.066 32.500 0.002 0.000 0.716 93 K HN 0.107 nan 8.250 nan 0.000 0.439 94 V N 2.648 122.564 119.914 0.003 0.000 2.233 94 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 94 V C 1.936 178.032 176.094 0.004 0.000 1.050 94 V CA 1.880 64.182 62.300 0.004 0.000 1.010 94 V CB -0.614 31.211 31.823 0.004 0.000 0.637 94 V HN 0.363 nan 8.190 nan 0.000 0.444 95 N N 0.218 118.921 118.700 0.004 0.000 2.289 95 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 95 N C 1.867 177.378 175.510 0.002 0.000 1.016 95 N CA 1.517 54.569 53.050 0.004 0.000 0.872 95 N CB -0.250 38.241 38.487 0.006 0.000 0.973 95 N HN 0.531 nan 8.380 nan 0.000 0.433 96 A N 1.521 124.342 122.820 0.002 0.000 1.898 96 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 96 A C 1.853 179.436 177.584 -0.003 0.000 1.181 96 A CA 1.387 53.425 52.037 0.001 0.000 0.620 96 A CB -0.262 18.740 19.000 0.003 0.000 0.819 96 A HN 0.121 nan 8.150 nan 0.000 0.442 97 D N 0.038 120.437 120.400 -0.002 0.000 2.117 97 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 97 D C 1.935 178.232 176.300 -0.005 0.000 0.982 97 D CA 1.117 55.114 54.000 -0.004 0.000 0.828 97 D CB -0.312 40.487 40.800 -0.002 0.000 0.967 97 D HN 0.511 nan 8.370 nan 0.000 0.464 98 I N 1.066 121.636 120.570 0.000 0.000 2.179 98 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 98 I C 2.367 178.485 176.117 0.001 0.000 1.088 98 I CA 1.107 62.411 61.300 0.006 0.000 1.357 98 I CB -0.405 37.601 38.000 0.010 0.000 1.051 98 I HN -0.022 nan 8.210 nan 0.000 0.409 99 T N 0.200 114.750 114.554 -0.007 0.000 2.708 99 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 99 T C 2.004 176.681 174.700 -0.038 0.000 1.037 99 T CA 1.429 63.517 62.100 -0.020 0.000 1.146 99 T CB -0.318 68.537 68.868 -0.023 0.000 0.865 99 T HN 0.312 nan 8.240 nan 0.000 0.435 100 R N 0.954 121.433 120.500 -0.034 0.000 2.096 100 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 100 R C 2.535 178.794 176.300 -0.068 0.000 1.127 100 R CA 1.432 57.503 56.100 -0.049 0.000 0.968 100 R CB -0.424 29.857 30.300 -0.033 0.000 0.861 100 R HN 0.371 nan 8.270 nan 0.000 0.440 101 A N 0.374 123.161 122.820 -0.054 0.000 1.873 101 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 101 A C 2.479 179.989 177.584 -0.124 0.000 1.186 101 A CA 1.494 53.487 52.037 -0.074 0.000 0.616 101 A CB -0.891 18.093 19.000 -0.027 0.000 0.823 101 A HN 0.586 nan 8.150 nan 0.000 0.442 102 C N -0.317 118.954 119.300 -0.049 0.000 2.436 102 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 102 C C 2.567 177.490 174.990 -0.111 0.000 1.241 102 C CA 0.843 59.861 59.018 -0.001 0.000 1.721 102 C CB -1.086 26.703 27.740 0.081 0.000 2.043 102 C HN 0.578 nan 8.230 nan 0.000 0.472 103 I N 2.397 122.900 120.570 -0.112 0.000 2.252 103 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 103 I C 2.680 178.683 176.117 -0.189 0.000 1.102 103 I CA 2.164 63.370 61.300 -0.155 0.000 1.385 103 I CB -1.737 36.164 38.000 -0.165 0.000 1.064 103 I HN 0.439 nan 8.210 nan 0.000 0.414 104 S N 0.637 116.232 115.700 -0.176 0.000 2.419 104 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 104 S C 1.763 176.238 174.600 -0.208 0.000 1.016 104 S CA 0.992 59.095 58.200 -0.163 0.000 0.974 104 S CB -0.451 62.672 63.200 -0.128 0.000 0.786 104 S HN 0.585 nan 8.310 nan 0.000 0.492 105 Q N 0.491 120.080 119.800 -0.353 0.000 2.259 105 Q HA 0.344 4.684 4.340 -0.000 0.000 0.201 105 Q C 2.508 178.287 176.000 -0.369 0.000 0.938 105 Q CA 0.840 56.340 55.803 -0.505 0.000 0.872 105 Q CB -0.231 27.842 28.738 -1.108 0.000 0.971 105 Q HN 0.697 nan 8.270 nan 0.000 0.494 106 A N 1.260 123.917 122.820 -0.272 0.000 1.878 106 A HA 0.104 4.424 4.320 -0.000 0.000 0.213 106 A C 2.304 179.893 177.584 0.008 0.000 1.192 106 A CA 1.127 53.167 52.037 0.005 0.000 0.619 106 A CB -0.715 18.358 19.000 0.123 0.000 0.837 106 A HN 0.315 nan 8.150 nan 0.000 0.446 107 A N 0.699 123.473 122.820 -0.077 0.000 1.884 107 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 107 A C 0.217 177.893 177.584 0.153 0.000 1.197 107 A CA 2.209 54.209 52.037 -0.062 0.000 0.637 107 A CB -1.905 16.899 19.000 -0.326 0.000 0.827 107 A HN 0.434 nan 8.150 nan 0.000 0.450 108 P HA -0.116 nan 4.420 nan 0.000 0.218 108 P C 1.179 178.531 177.300 0.086 0.000 1.148 108 P CA 0.911 64.064 63.100 0.088 0.000 0.822 108 P CB -0.122 31.594 31.700 0.027 0.000 0.784 109 L N -2.372 118.898 121.223 0.080 0.000 2.418 109 L HA 0.046 4.386 4.340 -0.000 0.000 0.218 109 L C 0.494 177.419 176.870 0.090 0.000 1.125 109 L CA 0.882 55.768 54.840 0.077 0.000 0.835 109 L CB -0.224 41.883 42.059 0.082 0.000 0.953 109 L HN -0.171 nan 8.230 nan 0.000 0.454 110 S N -0.159 115.622 115.700 0.134 0.000 2.235 110 S HA 0.225 4.695 4.470 -0.000 0.000 0.152 110 S C -1.687 173.029 174.600 0.193 0.000 1.649 110 S CA -0.726 57.557 58.200 0.138 0.000 1.277 110 S CB 0.895 64.182 63.200 0.144 0.000 1.299 110 S HN 0.033 nan 8.310 nan 0.000 0.388 111 P HA -0.095 nan 4.420 nan 0.000 0.219 111 P C 0.344 177.411 177.300 -0.388 0.000 1.146 111 P CA 1.153 64.188 63.100 -0.108 0.000 0.808 111 P CB 0.121 31.773 31.700 -0.079 0.000 0.779 112 N N -0.536 118.055 118.700 -0.180 0.000 2.235 112 N HA 0.188 4.928 4.740 -0.000 0.000 0.209 112 N C 0.664 176.125 175.510 -0.081 0.000 1.122 112 N CA -0.054 52.887 53.050 -0.181 0.000 0.845 112 N CB 0.436 38.866 38.487 -0.094 0.000 1.004 112 N HN 0.134 nan 8.380 nan 0.000 0.499 113 A N 0.489 123.330 122.820 0.034 0.000 2.304 113 A HA 0.466 4.786 4.320 -0.000 0.000 0.271 113 A C 0.259 177.978 177.584 0.225 0.000 1.091 113 A CA -0.254 51.876 52.037 0.154 0.000 0.812 113 A CB 0.775 19.905 19.000 0.217 0.000 1.056 113 A HN -0.008 nan 8.150 nan 0.000 0.489 114 V N 2.359 122.369 119.914 0.160 0.000 2.394 114 V HA 0.282 4.402 4.120 -0.000 0.000 0.282 114 V C -0.106 176.070 176.094 0.137 0.000 1.031 114 V CA -0.075 62.318 62.300 0.155 0.000 0.881 114 V CB 1.086 32.967 31.823 0.096 0.000 0.982 114 V HN 0.653 nan 8.190 nan 0.000 0.451 115 I N 6.191 126.836 120.570 0.126 0.000 2.331 115 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 115 I C -0.377 175.755 176.117 0.026 0.000 0.998 115 I CA -0.177 61.148 61.300 0.041 0.000 1.267 115 I CB 1.279 39.245 38.000 -0.056 0.000 1.386 115 I HN 0.417 nan 8.210 nan 0.000 0.476 116 I N 6.962 127.543 120.570 0.019 0.000 2.382 116 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 116 I C -0.253 175.862 176.117 -0.003 0.000 1.007 116 I CA -0.546 60.763 61.300 0.015 0.000 1.142 116 I CB 1.147 39.163 38.000 0.027 0.000 1.289 116 I HN 0.388 nan 8.210 nan 0.000 0.453 117 M N 5.723 125.310 119.600 -0.022 0.000 2.249 117 M HA 0.275 4.754 4.480 -0.000 0.000 0.351 117 M C 0.662 176.958 176.300 -0.006 0.000 1.180 117 M CA -0.162 55.120 55.300 -0.028 0.000 1.127 117 M CB 1.710 34.270 32.600 -0.066 0.000 1.546 117 M HN 0.387 nan 8.290 nan 0.000 0.461 118 V N 0.741 120.658 119.914 0.005 0.000 3.497 118 V HA 0.084 4.204 4.120 -0.000 0.000 0.272 118 V C 0.356 176.465 176.094 0.026 0.000 1.474 118 V CA -0.177 62.137 62.300 0.023 0.000 1.025 118 V CB 0.054 31.892 31.823 0.025 0.000 0.820 118 V HN 0.734 nan 8.190 nan 0.000 0.437 119 N N 3.796 122.503 118.700 0.013 0.000 2.395 119 N HA 0.071 4.811 4.740 -0.000 0.000 0.246 119 N C -0.097 175.426 175.510 0.021 0.000 1.246 119 N CA 0.342 53.400 53.050 0.013 0.000 0.879 119 N CB 0.111 38.600 38.487 0.004 0.000 1.098 119 N HN 0.614 nan 8.380 nan 0.000 0.444 120 N N 0.689 119.403 118.700 0.024 0.000 2.456 120 N HA 0.397 5.137 4.740 -0.000 0.000 0.296 120 N C -3.037 172.486 175.510 0.022 0.000 1.102 120 N CA -1.870 51.200 53.050 0.033 0.000 0.924 120 N CB 0.865 39.370 38.487 0.030 0.000 1.186 120 N HN 0.251 nan 8.380 nan 0.000 0.492 121 P HA -0.011 nan 4.420 nan 0.000 0.270 121 P C 1.214 178.534 177.300 0.034 0.000 1.242 121 P CA -0.497 62.624 63.100 0.035 0.000 0.768 121 P CB 0.953 32.669 31.700 0.027 0.000 0.820 122 L N 3.857 125.110 121.223 0.051 0.000 1.963 122 L HA -0.221 4.119 4.340 -0.000 0.000 0.220 122 L C 1.462 178.338 176.870 0.010 0.000 1.076 122 L CA 2.401 57.260 54.840 0.032 0.000 0.772 122 L CB -1.072 41.018 42.059 0.051 0.000 0.892 122 L HN 0.314 nan 8.230 nan 0.000 0.435 123 D N -0.185 120.229 120.400 0.024 0.000 2.104 123 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 123 D C 2.116 178.477 176.300 0.102 0.000 0.994 123 D CA 1.647 55.696 54.000 0.081 0.000 0.830 123 D CB 0.003 40.868 40.800 0.109 0.000 0.959 123 D HN 0.504 nan 8.370 nan 0.000 0.452 124 A N 0.912 123.772 122.820 0.068 0.000 1.898 124 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 124 A C 2.168 179.783 177.584 0.053 0.000 1.181 124 A CA 1.256 53.327 52.037 0.057 0.000 0.620 124 A CB -0.341 18.668 19.000 0.015 0.000 0.819 124 A HN 0.084 nan 8.150 nan 0.000 0.442 125 M N -0.173 119.433 119.600 0.011 0.000 2.229 125 M HA -0.075 4.404 4.480 -0.000 0.000 0.264 125 M C 2.040 178.293 176.300 -0.079 0.000 1.063 125 M CA 1.762 57.053 55.300 -0.016 0.000 1.114 125 M CB -1.865 30.724 32.600 -0.018 0.000 1.387 125 M HN 0.429 nan 8.290 nan 0.000 0.420 126 T N -0.551 113.910 114.554 -0.154 0.000 2.857 126 T HA -0.153 4.196 4.350 -0.000 0.000 0.266 126 T C 1.694 176.046 174.700 -0.580 0.000 1.048 126 T CA 0.998 62.860 62.100 -0.396 0.000 1.139 126 T CB -0.443 68.103 68.868 -0.536 0.000 0.874 126 T HN 0.308 nan 8.240 nan 0.000 0.455 127 Y N 1.745 121.765 120.300 -0.467 0.000 2.181 127 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 127 Y C 2.124 177.980 175.900 -0.073 0.000 1.146 127 Y CA 0.844 58.869 58.100 -0.125 0.000 1.164 127 Y CB -0.527 38.035 38.460 0.170 0.000 0.982 127 Y HN 0.093 nan 8.280 nan 0.000 0.515 128 L N 0.601 121.929 121.223 0.174 0.000 2.046 128 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 128 L C 2.417 179.262 176.870 -0.042 0.000 1.077 128 L CA 2.194 57.091 54.840 0.095 0.000 0.747 128 L CB -1.370 40.723 42.059 0.056 0.000 0.896 128 L HN 0.242 nan 8.230 nan 0.000 0.432 129 A N -0.573 122.179 122.820 -0.114 0.000 1.972 129 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 129 A C 2.441 179.904 177.584 -0.201 0.000 1.169 129 A CA 1.737 53.674 52.037 -0.167 0.000 0.635 129 A CB -1.082 17.806 19.000 -0.186 0.000 0.810 129 A HN 0.591 nan 8.150 nan 0.000 0.446 130 A N -0.181 122.514 122.820 -0.207 0.000 1.898 130 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 130 A C 1.933 179.419 177.584 -0.163 0.000 1.181 130 A CA 1.582 53.515 52.037 -0.173 0.000 0.620 130 A CB -0.496 18.424 19.000 -0.134 0.000 0.819 130 A HN 0.626 nan 8.150 nan 0.000 0.442 131 E N -0.348 119.758 120.200 -0.158 0.000 2.051 131 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 131 E C 2.027 178.584 176.600 -0.073 0.000 0.991 131 E CA 1.460 57.801 56.400 -0.099 0.000 0.799 131 E CB -0.282 29.408 29.700 -0.016 0.000 0.748 131 E HN 0.403 nan 8.360 nan 0.000 0.449 132 V N 1.471 121.335 119.914 -0.084 0.000 2.358 132 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 132 V C 2.544 178.565 176.094 -0.121 0.000 1.047 132 V CA 1.984 64.231 62.300 -0.090 0.000 1.035 132 V CB -0.591 31.173 31.823 -0.098 0.000 0.658 132 V HN 0.344 nan 8.190 nan 0.000 0.452 133 S N 0.290 115.868 115.700 -0.203 0.000 2.387 133 S HA 0.089 4.559 4.470 -0.000 0.000 0.226 133 S C 1.873 176.456 174.600 -0.029 0.000 1.026 133 S CA 1.043 59.055 58.200 -0.313 0.000 0.972 133 S CB -0.187 62.518 63.200 -0.825 0.000 0.814 133 S HN 1.273 nan 8.310 nan 0.000 0.477 134 G N 0.580 109.381 108.800 0.003 0.000 2.155 134 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 134 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 134 G C -0.075 174.958 174.900 0.221 0.000 0.983 134 G CA 0.247 45.396 45.100 0.081 0.000 0.676 134 G HN 0.431 nan 8.290 nan 0.000 0.528 135 F N 0.897 120.814 119.950 -0.056 0.000 2.444 135 F HA 0.462 4.989 4.527 -0.000 0.000 0.331 135 F C -1.182 174.586 175.800 -0.054 0.000 1.167 135 F CA -2.536 55.438 58.000 -0.043 0.000 1.262 135 F CB -0.112 38.871 39.000 -0.030 0.000 1.196 135 F HN -0.131 nan 8.300 nan 0.000 0.583 136 P HA 0.039 nan 4.420 nan 0.000 0.268 136 P C 0.465 177.802 177.300 0.061 0.000 1.205 136 P CA -0.112 63.006 63.100 0.030 0.000 0.771 136 P CB 0.587 32.284 31.700 -0.006 0.000 0.858 137 K N 2.415 122.812 120.400 -0.004 0.000 2.113 137 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 137 K C 1.398 178.064 176.600 0.111 0.000 1.047 137 K CA 1.734 58.028 56.287 0.012 0.000 0.928 137 K CB -0.363 32.061 32.500 -0.127 0.000 0.716 137 K HN 0.472 nan 8.250 nan 0.000 0.446 138 E N 0.386 120.635 120.200 0.082 0.000 2.265 138 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 138 E C 1.444 178.109 176.600 0.109 0.000 0.996 138 E CA 0.850 57.304 56.400 0.090 0.000 0.832 138 E CB -0.070 29.665 29.700 0.057 0.000 0.756 138 E HN 0.204 nan 8.360 nan 0.000 0.491 139 R N 0.049 120.624 120.500 0.125 0.000 2.388 139 R HA 0.187 4.527 4.340 -0.000 0.000 0.247 139 R C -0.611 175.804 176.300 0.192 0.000 0.931 139 R CA 0.032 56.223 56.100 0.153 0.000 1.082 139 R CB 0.819 31.209 30.300 0.150 0.000 1.135 139 R HN -0.063 nan 8.270 nan 0.000 0.525 140 V N 3.192 123.214 119.914 0.179 0.000 2.447 140 V HA 0.407 4.527 4.120 -0.000 0.000 0.292 140 V C -0.124 176.073 176.094 0.172 0.000 1.021 140 V CA -0.799 61.574 62.300 0.122 0.000 0.850 140 V CB 1.477 33.337 31.823 0.061 0.000 1.005 140 V HN 0.136 nan 8.190 nan 0.000 0.426 141 I N 1.443 122.073 120.570 0.101 0.000 3.174 141 I HA 1.076 5.246 4.170 -0.000 0.000 0.313 141 I C 0.065 176.201 176.117 0.032 0.000 1.155 141 I CA -0.939 60.441 61.300 0.134 0.000 0.977 141 I CB 2.663 40.741 38.000 0.131 0.000 1.248 141 I HN 0.581 nan 8.210 nan 0.000 0.453 142 G N 1.351 110.178 108.800 0.046 0.000 2.524 142 G HA2 0.457 4.417 3.960 -0.000 0.000 0.310 142 G HA3 0.457 4.417 3.960 -0.000 0.000 0.310 142 G C -1.695 173.210 174.900 0.009 0.000 1.279 142 G CA -0.410 44.693 45.100 0.004 0.000 0.974 142 G HN 0.606 nan 8.290 nan 0.000 0.484 143 Q N 0.405 120.210 119.800 0.008 0.000 2.303 143 Q HA 0.649 4.989 4.340 -0.000 0.000 0.257 143 Q C 0.059 176.070 176.000 0.018 0.000 0.941 143 Q CA 0.040 55.847 55.803 0.007 0.000 0.931 143 Q CB 1.453 30.200 28.738 0.016 0.000 1.215 143 Q HN 0.697 nan 8.270 nan 0.000 0.437 144 A N 3.231 126.030 122.820 -0.035 0.000 1.429 144 A HA 0.204 4.524 4.320 -0.000 0.000 0.212 144 A C 1.297 178.789 177.584 -0.154 0.000 1.863 144 A CA 0.691 52.653 52.037 -0.125 0.000 1.494 144 A CB -0.701 18.049 19.000 -0.418 0.000 1.413 144 A HN 0.683 nan 8.150 nan 0.000 0.338 145 G N 0.285 108.980 108.800 -0.174 0.000 2.422 145 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.218 145 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.218 145 G C 1.407 176.260 174.900 -0.079 0.000 1.146 145 G CA 1.717 46.730 45.100 -0.145 0.000 0.769 145 G HN 0.463 nan 8.290 nan 0.000 0.547 146 V N 0.639 120.519 119.914 -0.057 0.000 2.407 146 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 146 V C 2.655 178.725 176.094 -0.040 0.000 1.055 146 V CA 1.663 63.934 62.300 -0.049 0.000 1.049 146 V CB -0.348 31.445 31.823 -0.052 0.000 0.662 146 V HN 0.386 nan 8.190 nan 0.000 0.455 147 L N 0.267 121.484 121.223 -0.010 0.000 2.027 147 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 147 L C 2.114 178.989 176.870 0.007 0.000 1.074 147 L CA 2.063 56.905 54.840 0.003 0.000 0.745 147 L CB -0.913 41.180 42.059 0.056 0.000 0.898 147 L HN 0.274 nan 8.230 nan 0.000 0.433 148 D N 0.089 120.517 120.400 0.047 0.000 2.117 148 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 148 D C 2.155 178.458 176.300 0.004 0.000 0.987 148 D CA 1.535 55.559 54.000 0.041 0.000 0.829 148 D CB -0.141 40.681 40.800 0.036 0.000 0.961 148 D HN 0.524 nan 8.370 nan 0.000 0.460 149 A N 1.011 123.818 122.820 -0.021 0.000 1.969 149 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 149 A C 2.304 179.895 177.584 0.012 0.000 1.169 149 A CA 1.805 53.842 52.037 0.000 0.000 0.635 149 A CB -0.472 18.512 19.000 -0.027 0.000 0.810 149 A HN 0.226 nan 8.150 nan 0.000 0.445 150 A N -0.018 122.773 122.820 -0.049 0.000 1.902 150 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 150 A C 2.258 179.723 177.584 -0.200 0.000 1.181 150 A CA 1.417 53.392 52.037 -0.103 0.000 0.623 150 A CB -0.434 18.501 19.000 -0.109 0.000 0.818 150 A HN 0.538 nan 8.150 nan 0.000 0.443 151 R N -2.125 118.235 120.500 -0.234 0.000 2.073 151 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 151 R C 2.190 178.019 176.300 -0.786 0.000 1.134 151 R CA 1.673 57.440 56.100 -0.555 0.000 0.952 151 R CB -0.636 29.459 30.300 -0.341 0.000 0.850 151 R HN 0.690 nan 8.270 nan 0.000 0.433 152 Y N 1.944 122.025 120.300 -0.366 0.000 2.128 152 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 152 Y C 2.260 178.065 175.900 -0.158 0.000 1.154 152 Y CA 1.674 59.690 58.100 -0.140 0.000 1.149 152 Y CB -0.122 38.324 38.460 -0.024 0.000 0.976 152 Y HN -0.116 nan 8.280 nan 0.000 0.505 153 R N -0.805 119.633 120.500 -0.104 0.000 2.105 153 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 153 R C 2.194 178.351 176.300 -0.239 0.000 1.135 153 R CA 1.938 57.939 56.100 -0.166 0.000 0.967 153 R CB -0.672 29.590 30.300 -0.064 0.000 0.861 153 R HN 0.313 nan 8.270 nan 0.000 0.442 154 T N 0.799 115.164 114.554 -0.315 0.000 2.708 154 T HA -0.099 4.250 4.350 -0.000 0.000 0.266 154 T C 1.353 175.958 174.700 -0.159 0.000 1.037 154 T CA 1.287 63.221 62.100 -0.275 0.000 1.146 154 T CB -0.214 68.433 68.868 -0.368 0.000 0.865 154 T HN 0.057 nan 8.240 nan 0.000 0.435 155 F N 1.155 121.024 119.950 -0.135 0.000 2.134 155 F HA 0.033 4.559 4.527 -0.000 0.000 0.299 155 F C 2.281 177.962 175.800 -0.198 0.000 1.097 155 F CA -0.279 57.634 58.000 -0.145 0.000 1.264 155 F CB -1.049 37.873 39.000 -0.131 0.000 1.001 155 F HN 0.106 nan 8.300 nan 0.000 0.479 156 I N 0.327 120.806 120.570 -0.152 0.000 2.179 156 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 156 I C 2.648 178.672 176.117 -0.155 0.000 1.088 156 I CA 1.468 62.630 61.300 -0.231 0.000 1.357 156 I CB -1.801 35.946 38.000 -0.420 0.000 1.051 156 I HN 0.080 nan 8.210 nan 0.000 0.409 157 A N 0.741 123.472 122.820 -0.149 0.000 1.908 157 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 157 A C 2.402 179.946 177.584 -0.067 0.000 1.181 157 A CA 1.772 53.737 52.037 -0.120 0.000 0.627 157 A CB -0.558 18.376 19.000 -0.109 0.000 0.818 157 A HN 0.360 nan 8.150 nan 0.000 0.445 158 M N -1.403 118.178 119.600 -0.031 0.000 2.067 158 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 158 M C 2.234 178.532 176.300 -0.003 0.000 1.069 158 M CA 2.055 57.355 55.300 -0.000 0.000 1.117 158 M CB -0.392 32.236 32.600 0.046 0.000 1.334 158 M HN 0.462 nan 8.290 nan 0.000 0.407 159 E N 0.664 120.861 120.200 -0.005 0.000 2.106 159 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 159 E C 1.795 178.400 176.600 0.009 0.000 0.984 159 E CA 1.754 58.153 56.400 -0.003 0.000 0.806 159 E CB -0.131 29.565 29.700 -0.008 0.000 0.750 159 E HN 0.416 nan 8.360 nan 0.000 0.458 160 A N -0.523 122.291 122.820 -0.009 0.000 2.123 160 A HA 0.298 4.618 4.320 -0.000 0.000 0.214 160 A C 1.684 179.288 177.584 0.034 0.000 1.152 160 A CA 0.942 52.997 52.037 0.029 0.000 0.728 160 A CB -0.622 18.335 19.000 -0.072 0.000 0.814 160 A HN 0.493 nan 8.150 nan 0.000 0.464 161 G N -0.761 108.038 108.800 -0.001 0.000 2.256 161 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.272 161 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.272 161 G C 0.159 175.057 174.900 -0.004 0.000 1.076 161 G CA 0.705 45.808 45.100 0.005 0.000 0.882 161 G HN 1.819 nan 8.290 nan 0.000 0.497 162 V N -3.351 116.538 119.914 -0.042 0.000 3.126 162 V HA 0.926 5.045 4.120 -0.000 0.000 0.314 162 V C 0.752 176.808 176.094 -0.064 0.000 1.138 162 V CA -0.287 61.980 62.300 -0.055 0.000 1.034 162 V CB 1.568 33.322 31.823 -0.114 0.000 1.075 162 V HN 1.308 nan 8.190 nan 0.000 0.442 163 S N 0.393 116.060 115.700 -0.054 0.000 2.549 163 S HA 0.146 4.616 4.470 -0.000 0.000 0.286 163 S C 1.162 175.721 174.600 -0.068 0.000 1.314 163 S CA 0.012 58.182 58.200 -0.049 0.000 1.062 163 S CB 1.004 64.184 63.200 -0.034 0.000 0.865 163 S HN 1.991 nan 8.310 nan 0.000 0.498 164 V N 2.754 122.630 119.914 -0.063 0.000 2.913 164 V HA -0.024 4.096 4.120 -0.000 0.000 0.260 164 V C 1.783 177.839 176.094 -0.062 0.000 1.098 164 V CA 1.699 63.954 62.300 -0.074 0.000 1.121 164 V CB -0.999 30.780 31.823 -0.074 0.000 0.714 164 V HN 0.907 nan 8.190 nan 0.000 0.487 165 E N 0.455 120.627 120.200 -0.047 0.000 2.418 165 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 165 E C 0.951 177.530 176.600 -0.034 0.000 1.026 165 E CA 1.055 57.435 56.400 -0.033 0.000 0.862 165 E CB -0.043 29.645 29.700 -0.020 0.000 0.799 165 E HN 0.697 nan 8.360 nan 0.000 0.518 166 D N 0.131 120.500 120.400 -0.051 0.000 2.395 166 D HA 0.060 4.700 4.640 -0.000 0.000 0.213 166 D C -0.316 175.936 176.300 -0.080 0.000 1.110 166 D CA 0.168 54.135 54.000 -0.056 0.000 0.835 166 D CB 1.095 41.858 40.800 -0.061 0.000 0.965 166 D HN -0.096 nan 8.370 nan 0.000 0.505 167 V N 1.792 121.657 119.914 -0.083 0.000 2.370 167 V HA 0.296 4.416 4.120 -0.000 0.000 0.283 167 V C -0.015 176.061 176.094 -0.031 0.000 1.023 167 V CA -0.571 61.677 62.300 -0.086 0.000 0.857 167 V CB 1.912 33.660 31.823 -0.124 0.000 0.985 167 V HN -0.105 nan 8.190 nan 0.000 0.443 168 Q N 2.894 122.697 119.800 0.005 0.000 2.394 168 Q HA 0.895 5.235 4.340 -0.000 0.000 0.273 168 Q C -0.744 175.311 176.000 0.092 0.000 1.089 168 Q CA -0.786 55.040 55.803 0.037 0.000 0.812 168 Q CB 3.072 31.828 28.738 0.030 0.000 1.353 168 Q HN 0.875 nan 8.270 nan 0.000 0.438 169 A N 1.573 124.450 122.820 0.095 0.000 2.604 169 A HA 0.749 5.069 4.320 -0.000 0.000 0.295 169 A C -1.763 175.837 177.584 0.028 0.000 1.067 169 A CA -0.549 51.553 52.037 0.108 0.000 0.683 169 A CB 1.936 21.074 19.000 0.229 0.000 1.281 169 A HN 0.620 nan 8.150 nan 0.000 0.407 170 M N 1.205 120.807 119.600 0.002 0.000 2.535 170 M HA 0.867 5.347 4.480 -0.000 0.000 0.314 170 M C -1.590 174.638 176.300 -0.121 0.000 1.153 170 M CA -1.058 54.213 55.300 -0.049 0.000 0.924 170 M CB 1.428 34.010 32.600 -0.029 0.000 1.710 170 M HN 1.086 nan 8.290 nan 0.000 0.451 171 L N 1.094 122.224 121.223 -0.155 0.000 2.765 171 L HA 0.851 5.191 4.340 -0.000 0.000 0.263 171 L C -1.324 175.420 176.870 -0.211 0.000 1.068 171 L CA -0.828 53.899 54.840 -0.188 0.000 0.903 171 L CB 1.381 43.317 42.059 -0.204 0.000 1.512 171 L HN 0.808 nan 8.230 nan 0.000 0.404 172 M N -1.013 118.445 119.600 -0.237 0.000 2.948 172 M HA 0.822 5.302 4.480 -0.000 0.000 0.278 172 M C 0.542 176.580 176.300 -0.436 0.000 1.293 172 M CA -0.138 54.972 55.300 -0.318 0.000 0.777 172 M CB 1.941 34.366 32.600 -0.291 0.000 1.713 172 M HN 1.231 nan 8.290 nan 0.000 0.444 173 G N -0.031 108.260 108.800 -0.848 0.000 2.498 173 G HA2 0.012 3.972 3.960 -0.000 0.000 0.245 173 G HA3 0.012 3.972 3.960 -0.000 0.000 0.245 173 G C -0.240 174.199 174.900 -0.768 0.000 1.204 173 G CA -0.299 44.102 45.100 -1.165 0.000 0.933 173 G HN 1.234 nan 8.290 nan 0.000 0.574 174 G N -2.292 106.224 108.800 -0.472 0.000 3.212 174 G HA2 0.649 4.609 3.960 -0.000 0.000 0.188 174 G HA3 0.649 4.609 3.960 -0.000 0.000 0.188 174 G C -0.556 174.153 174.900 -0.318 0.000 1.254 174 G CA -0.068 44.810 45.100 -0.370 0.000 0.957 174 G HN 0.821 nan 8.290 nan 0.000 0.596 175 H N -0.629 118.393 119.070 -0.080 0.000 2.495 175 H HA 0.489 5.044 4.556 -0.000 0.000 0.350 175 H C 1.325 176.633 175.328 -0.033 0.000 1.202 175 H CA 0.567 56.585 56.048 -0.051 0.000 1.322 175 H CB 0.955 30.697 29.762 -0.033 0.000 1.544 175 H HN 1.035 nan 8.280 nan 0.000 0.565 176 G N 1.661 110.545 108.800 0.141 0.000 2.651 176 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.315 176 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.315 176 G C 0.896 175.821 174.900 0.042 0.000 1.258 176 G CA 0.763 45.906 45.100 0.072 0.000 1.002 176 G HN 0.657 nan 8.290 nan 0.000 0.551 177 D N 1.417 121.837 120.400 0.033 0.000 2.309 177 D HA -0.003 4.637 4.640 -0.000 0.000 0.212 177 D C 2.273 178.583 176.300 0.018 0.000 0.968 177 D CA 1.390 55.405 54.000 0.024 0.000 0.882 177 D CB -0.125 40.689 40.800 0.023 0.000 0.918 177 D HN 0.734 nan 8.370 nan 0.000 0.503 178 E N -0.229 119.977 120.200 0.011 0.000 2.478 178 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 178 E C 0.941 177.503 176.600 -0.063 0.000 1.045 178 E CA -0.286 56.110 56.400 -0.007 0.000 0.868 178 E CB 0.343 30.034 29.700 -0.015 0.000 0.885 178 E HN 0.242 nan 8.360 nan 0.000 0.505 179 M N 1.899 121.465 119.600 -0.057 0.000 2.239 179 M HA 0.052 4.532 4.480 -0.000 0.000 0.348 179 M C -0.734 175.519 176.300 -0.078 0.000 1.239 179 M CA 0.252 55.494 55.300 -0.097 0.000 1.114 179 M CB 0.722 33.293 32.600 -0.048 0.000 1.641 179 M HN -0.226 nan 8.290 nan 0.000 0.453 180 V N 8.600 128.443 119.914 -0.118 0.000 2.257 180 V HA 0.348 4.468 4.120 -0.000 0.000 0.269 180 V C -2.008 174.028 176.094 -0.096 0.000 1.040 180 V CA -1.420 60.833 62.300 -0.078 0.000 0.813 180 V CB 0.533 32.315 31.823 -0.068 0.000 1.065 180 V HN 0.736 nan 8.190 nan 0.000 0.457 181 P HA 0.240 nan 4.420 nan 0.000 0.271 181 P C -0.618 176.639 177.300 -0.072 0.000 1.218 181 P CA -0.070 62.968 63.100 -0.103 0.000 0.780 181 P CB 1.462 33.125 31.700 -0.062 0.000 0.901 182 L N 3.845 125.007 121.223 -0.102 0.000 2.511 182 L HA 0.235 4.575 4.340 -0.000 0.000 0.252 182 L C -1.784 175.112 176.870 0.043 0.000 1.542 182 L CA -1.524 53.342 54.840 0.043 0.000 0.822 182 L CB 1.603 43.716 42.059 0.091 0.000 1.050 182 L HN 0.129 nan 8.230 nan 0.000 0.516 183 P HA -0.167 nan 4.420 nan 0.000 0.218 183 P C 1.574 178.924 177.300 0.084 0.000 1.146 183 P CA 1.091 64.229 63.100 0.064 0.000 0.813 183 P CB 0.129 31.904 31.700 0.125 0.000 0.778 184 R N -0.824 119.703 120.500 0.045 0.000 2.120 184 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 184 R C 0.507 176.645 176.300 -0.271 0.000 1.123 184 R CA 1.018 57.044 56.100 -0.125 0.000 0.975 184 R CB -0.509 29.660 30.300 -0.219 0.000 0.866 184 R HN 0.127 nan 8.270 nan 0.000 0.446 185 F N 1.146 121.104 119.950 0.012 0.000 2.899 185 F HA 0.236 4.762 4.527 -0.000 0.000 0.308 185 F C -0.294 175.516 175.800 0.017 0.000 1.221 185 F CA -0.428 57.579 58.000 0.012 0.000 1.265 185 F CB 0.658 39.656 39.000 -0.005 0.000 1.253 185 F HN -0.056 nan 8.300 nan 0.000 0.534 186 S N -0.280 115.504 115.700 0.140 0.000 2.546 186 S HA 0.847 5.317 4.470 -0.000 0.000 0.274 186 S C -0.680 173.989 174.600 0.115 0.000 1.121 186 S CA -0.987 57.312 58.200 0.165 0.000 0.887 186 S CB 1.575 64.958 63.200 0.306 0.000 1.094 186 S HN 0.333 nan 8.310 nan 0.000 0.474 187 C N 0.606 119.958 119.300 0.086 0.000 3.241 187 C HA 0.820 5.279 4.460 -0.000 0.000 0.312 187 C C -1.033 173.948 174.990 -0.015 0.000 1.350 187 C CA -1.039 58.010 59.018 0.051 0.000 1.415 187 C CB -0.023 27.751 27.740 0.056 0.000 1.770 187 C HN 0.948 nan 8.230 nan 0.000 0.466 188 I N 2.498 123.035 120.570 -0.054 0.000 2.420 188 I HA 0.323 4.493 4.170 -0.000 0.000 0.282 188 I C 0.518 176.614 176.117 -0.036 0.000 1.019 188 I CA 0.106 61.302 61.300 -0.173 0.000 1.130 188 I CB 1.605 39.240 38.000 -0.608 0.000 1.262 188 I HN 0.930 nan 8.210 nan 0.000 0.454 189 S N 4.579 120.269 115.700 -0.018 0.000 3.614 189 S HA -0.222 4.248 4.470 -0.000 0.000 0.360 189 S C 1.245 175.875 174.600 0.049 0.000 1.023 189 S CA 0.990 59.203 58.200 0.022 0.000 1.114 189 S CB -1.020 62.200 63.200 0.034 0.000 0.907 189 S HN 1.300 nan 8.310 nan 0.000 0.470 190 G N -0.767 108.061 108.800 0.047 0.000 2.199 190 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 190 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 190 G C 0.047 174.992 174.900 0.076 0.000 0.982 190 G CA 0.181 45.315 45.100 0.056 0.000 0.632 190 G HN 0.739 nan 8.290 nan 0.000 0.529 191 I N 2.174 122.817 120.570 0.122 0.000 2.385 191 I HA 0.357 4.527 4.170 -0.000 0.000 0.294 191 I C -2.057 174.179 176.117 0.197 0.000 0.988 191 I CA -2.568 58.841 61.300 0.181 0.000 1.265 191 I CB 1.629 39.826 38.000 0.327 0.000 1.388 191 I HN -0.180 nan 8.210 nan 0.000 0.480 192 P HA -0.043 nan 4.420 nan 0.000 0.262 192 P C 0.958 178.392 177.300 0.224 0.000 1.182 192 P CA 0.106 63.282 63.100 0.125 0.000 0.761 192 P CB 0.616 32.355 31.700 0.065 0.000 0.795 193 V N 3.078 123.094 119.914 0.170 0.000 2.392 193 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 193 V C 2.157 178.387 176.094 0.228 0.000 1.059 193 V CA 2.692 65.102 62.300 0.182 0.000 1.051 193 V CB -1.287 30.613 31.823 0.128 0.000 0.658 193 V HN 0.690 nan 8.190 nan 0.000 0.455 194 S N -0.486 115.307 115.700 0.155 0.000 2.469 194 S HA -0.211 4.259 4.470 -0.000 0.000 0.238 194 S C 1.625 176.283 174.600 0.097 0.000 0.998 194 S CA 1.481 59.748 58.200 0.112 0.000 0.957 194 S CB -0.436 62.804 63.200 0.066 0.000 0.764 194 S HN 0.753 nan 8.310 nan 0.000 0.514 195 E N -0.366 119.906 120.200 0.121 0.000 2.371 195 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 195 E C 0.858 177.400 176.600 -0.097 0.000 1.012 195 E CA 0.595 56.988 56.400 -0.012 0.000 0.860 195 E CB -0.048 29.603 29.700 -0.082 0.000 0.811 195 E HN 0.658 nan 8.360 nan 0.000 0.502 196 F N 0.110 120.061 119.950 0.002 0.000 2.383 196 F HA 0.226 4.753 4.527 -0.000 0.000 0.287 196 F C 1.061 176.859 175.800 -0.003 0.000 1.069 196 F CA 0.282 58.280 58.000 -0.002 0.000 1.402 196 F CB 0.598 39.594 39.000 -0.006 0.000 1.116 196 F HN -0.194 nan 8.300 nan 0.000 0.549 197 I N 0.311 121.005 120.570 0.206 0.000 2.389 197 I HA 0.453 4.623 4.170 -0.000 0.000 0.288 197 I C 0.053 176.216 176.117 0.076 0.000 0.999 197 I CA -1.144 60.223 61.300 0.111 0.000 1.129 197 I CB 1.328 39.378 38.000 0.083 0.000 1.288 197 I HN -0.098 nan 8.210 nan 0.000 0.444 198 A N 7.828 130.678 122.820 0.050 0.000 2.406 198 A HA 0.322 4.642 4.320 -0.000 0.000 0.243 198 A C -1.608 175.999 177.584 0.038 0.000 1.082 198 A CA -0.845 51.213 52.037 0.035 0.000 0.786 198 A CB -0.233 18.780 19.000 0.022 0.000 1.029 198 A HN 0.581 nan 8.150 nan 0.000 0.495 199 P HA -0.212 nan 4.420 nan 0.000 0.216 199 P C 0.461 177.781 177.300 0.033 0.000 1.167 199 P CA 1.941 65.062 63.100 0.035 0.000 0.914 199 P CB 0.069 31.784 31.700 0.026 0.000 0.793 200 D N -1.629 118.785 120.400 0.023 0.000 2.117 200 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 200 D C 2.073 178.384 176.300 0.018 0.000 0.987 200 D CA 1.079 55.090 54.000 0.018 0.000 0.829 200 D CB -0.578 40.228 40.800 0.011 0.000 0.961 200 D HN 0.010 nan 8.370 nan 0.000 0.460 201 R N 0.343 120.854 120.500 0.018 0.000 2.092 201 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 201 R C 1.978 178.293 176.300 0.025 0.000 1.119 201 R CA 0.582 56.690 56.100 0.012 0.000 0.970 201 R CB -0.742 29.565 30.300 0.012 0.000 0.864 201 R HN 0.132 nan 8.270 nan 0.000 0.440 202 L N 0.174 121.425 121.223 0.046 0.000 2.093 202 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 202 L C 2.029 178.955 176.870 0.094 0.000 1.085 202 L CA 2.123 57.011 54.840 0.080 0.000 0.755 202 L CB -0.983 41.135 42.059 0.099 0.000 0.904 202 L HN 0.259 nan 8.230 nan 0.000 0.435 203 A N -1.202 121.657 122.820 0.066 0.000 1.933 203 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 203 A C 2.165 179.777 177.584 0.047 0.000 1.175 203 A CA 1.750 53.822 52.037 0.059 0.000 0.628 203 A CB -0.501 18.522 19.000 0.039 0.000 0.814 203 A HN 0.646 nan 8.150 nan 0.000 0.444 204 Q N -0.555 119.259 119.800 0.024 0.000 2.084 204 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 204 Q C 1.991 177.982 176.000 -0.015 0.000 0.978 204 Q CA 1.526 57.325 55.803 -0.007 0.000 0.844 204 Q CB -0.303 28.418 28.738 -0.029 0.000 0.898 204 Q HN 0.734 nan 8.270 nan 0.000 0.426 205 I N -0.070 120.509 120.570 0.014 0.000 2.315 205 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 205 I C 2.122 178.351 176.117 0.187 0.000 1.117 205 I CA 0.678 62.004 61.300 0.044 0.000 1.404 205 I CB -0.127 37.910 38.000 0.061 0.000 1.071 205 I HN 0.050 nan 8.210 nan 0.000 0.419 206 V N 0.704 120.739 119.914 0.201 0.000 2.343 206 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 206 V C 2.518 178.693 176.094 0.135 0.000 1.051 206 V CA 2.066 64.492 62.300 0.211 0.000 1.036 206 V CB -0.520 31.389 31.823 0.144 0.000 0.654 206 V HN 0.410 nan 8.190 nan 0.000 0.451 207 E N 0.633 120.879 120.200 0.078 0.000 2.106 207 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 207 E C 2.339 178.962 176.600 0.039 0.000 0.984 207 E CA 1.435 57.862 56.400 0.045 0.000 0.806 207 E CB -0.352 29.358 29.700 0.016 0.000 0.750 207 E HN 0.445 nan 8.360 nan 0.000 0.458 208 R N -0.627 119.874 120.500 0.001 0.000 2.120 208 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 208 R C 1.885 178.276 176.300 0.150 0.000 1.123 208 R CA 1.787 57.849 56.100 -0.063 0.000 0.975 208 R CB -0.309 29.747 30.300 -0.408 0.000 0.866 208 R HN 0.207 nan 8.270 nan 0.000 0.446 209 T N 0.350 115.081 114.554 0.294 0.000 2.777 209 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 209 T C 1.746 176.564 174.700 0.197 0.000 1.040 209 T CA 1.190 63.511 62.100 0.368 0.000 1.141 209 T CB -0.137 68.947 68.868 0.359 0.000 0.868 209 T HN 0.338 nan 8.240 nan 0.000 0.444 210 R N 1.067 121.646 120.500 0.132 0.000 2.091 210 R HA -0.031 4.308 4.340 -0.000 0.000 0.238 210 R C 2.004 178.350 176.300 0.078 0.000 1.136 210 R CA 1.245 57.397 56.100 0.086 0.000 0.959 210 R CB -0.111 30.224 30.300 0.058 0.000 0.856 210 R HN 0.337 nan 8.270 nan 0.000 0.437 211 K N -0.321 120.122 120.400 0.071 0.000 2.417 211 K HA 0.093 4.413 4.320 -0.000 0.000 0.196 211 K C 1.691 178.328 176.600 0.061 0.000 1.023 211 K CA 0.230 56.546 56.287 0.048 0.000 1.122 211 K CB 0.667 33.181 32.500 0.024 0.000 0.850 211 K HN 0.238 nan 8.250 nan 0.000 0.521 212 G N 1.588 110.455 108.800 0.111 0.000 2.505 212 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 212 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 212 G C 1.437 176.373 174.900 0.059 0.000 1.145 212 G CA 1.255 46.439 45.100 0.140 0.000 0.761 212 G HN 0.433 nan 8.290 nan 0.000 0.571 213 G N 0.597 109.402 108.800 0.008 0.000 2.402 213 G HA2 0.101 4.061 3.960 -0.000 0.000 0.216 213 G HA3 0.101 4.061 3.960 -0.000 0.000 0.216 213 G C 1.789 176.673 174.900 -0.026 0.000 1.162 213 G CA 1.292 46.366 45.100 -0.043 0.000 0.777 213 G HN 0.622 nan 8.290 nan 0.000 0.539 214 G N 0.363 109.156 108.800 -0.012 0.000 2.432 214 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 214 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 214 G C 1.495 176.392 174.900 -0.004 0.000 1.135 214 G CA 1.144 46.239 45.100 -0.009 0.000 0.767 214 G HN 0.553 nan 8.290 nan 0.000 0.550 215 E N 0.075 120.279 120.200 0.007 0.000 2.077 215 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 215 E C 2.356 178.957 176.600 0.003 0.000 0.989 215 E CA 0.794 57.198 56.400 0.007 0.000 0.800 215 E CB -0.082 29.633 29.700 0.024 0.000 0.746 215 E HN 0.324 nan 8.360 nan 0.000 0.452 216 I N 0.847 121.417 120.570 0.000 0.000 2.252 216 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 216 I C 2.509 178.612 176.117 -0.022 0.000 1.102 216 I CA 0.681 61.972 61.300 -0.015 0.000 1.385 216 I CB -1.117 36.864 38.000 -0.031 0.000 1.064 216 I HN 0.110 nan 8.210 nan 0.000 0.414 217 V N 1.768 121.668 119.914 -0.023 0.000 2.332 217 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 217 V C 2.249 178.333 176.094 -0.016 0.000 1.055 217 V CA 1.798 64.084 62.300 -0.023 0.000 1.038 217 V CB -0.846 30.964 31.823 -0.022 0.000 0.651 217 V HN 0.422 nan 8.190 nan 0.000 0.450 218 N N -0.064 118.629 118.700 -0.012 0.000 2.289 218 N HA -0.080 4.659 4.740 -0.000 0.000 0.184 218 N C 1.680 177.185 175.510 -0.008 0.000 1.016 218 N CA 1.222 54.267 53.050 -0.009 0.000 0.872 218 N CB -0.265 38.218 38.487 -0.008 0.000 0.973 218 N HN 0.427 nan 8.380 nan 0.000 0.433 219 L N 0.055 121.273 121.223 -0.009 0.000 2.102 219 L HA 0.062 4.402 4.340 -0.000 0.000 0.202 219 L C 2.043 178.909 176.870 -0.007 0.000 1.076 219 L CA 0.484 55.320 54.840 -0.007 0.000 0.761 219 L CB -0.281 41.774 42.059 -0.007 0.000 0.921 219 L HN 0.053 nan 8.230 nan 0.000 0.444 220 L N -0.775 120.440 121.223 -0.013 0.000 2.275 220 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 220 L C 1.562 178.425 176.870 -0.011 0.000 1.119 220 L CA 0.419 55.250 54.840 -0.015 0.000 0.790 220 L CB -0.236 41.805 42.059 -0.031 0.000 0.919 220 L HN 0.277 nan 8.230 nan 0.000 0.443 221 K N -1.422 118.972 120.400 -0.010 0.000 5.503 221 K HA -0.297 4.023 4.320 -0.000 0.000 0.447 221 K C 1.542 178.138 176.600 -0.006 0.000 0.396 221 K CA 2.436 58.719 56.287 -0.006 0.000 1.904 221 K CB -1.874 30.625 32.500 -0.000 0.000 0.786 221 K HN 0.525 nan 8.250 nan 0.000 0.639 222 T N -2.240 112.308 114.554 -0.008 0.000 2.969 222 T HA 0.380 4.730 4.350 -0.000 0.000 0.250 222 T C 0.923 175.612 174.700 -0.018 0.000 1.021 222 T CA 0.665 62.762 62.100 -0.005 0.000 1.003 222 T CB 0.933 69.806 68.868 0.007 0.000 1.040 222 T HN 0.442 nan 8.240 nan 0.000 0.492 223 G N 1.152 109.924 108.800 -0.048 0.000 3.013 223 G HA2 0.628 4.588 3.960 -0.000 0.000 0.278 223 G HA3 0.628 4.588 3.960 -0.000 0.000 0.278 223 G C -0.795 174.061 174.900 -0.073 0.000 1.353 223 G CA -0.398 44.647 45.100 -0.092 0.000 1.043 223 G HN 0.543 nan 8.290 nan 0.000 0.523 224 S N -1.494 114.159 115.700 -0.079 0.000 2.715 224 S HA 0.804 5.274 4.470 -0.000 0.000 0.307 224 S C 0.203 174.792 174.600 -0.018 0.000 1.119 224 S CA -0.109 58.065 58.200 -0.043 0.000 0.937 224 S CB 1.387 64.569 63.200 -0.030 0.000 1.150 224 S HN 1.612 nan 8.310 nan 0.000 0.521 225 A N 0.366 123.160 122.820 -0.043 0.000 2.483 225 A HA 0.538 4.858 4.320 -0.000 0.000 0.238 225 A C 0.095 177.675 177.584 -0.007 0.000 1.070 225 A CA 0.060 52.040 52.037 -0.094 0.000 0.770 225 A CB -0.607 18.338 19.000 -0.092 0.000 1.008 225 A HN 1.576 nan 8.150 nan 0.000 0.497 226 Y N -2.113 118.084 120.300 -0.172 0.000 2.449 226 Y HA 0.231 4.781 4.550 -0.000 0.000 0.283 226 Y C 1.236 177.038 175.900 -0.163 0.000 1.079 226 Y CA -0.211 57.784 58.100 -0.176 0.000 1.099 226 Y CB -0.379 37.960 38.460 -0.202 0.000 1.354 226 Y HN 0.437 nan 8.280 nan 0.000 0.569 227 Y N 1.952 122.081 120.300 -0.285 0.000 2.109 227 Y HA -0.021 4.529 4.550 -0.000 0.000 0.285 227 Y C 2.855 178.694 175.900 -0.102 0.000 1.131 227 Y CA 2.125 60.139 58.100 -0.142 0.000 1.121 227 Y CB -0.919 37.406 38.460 -0.225 0.000 0.987 227 Y HN 0.285 nan 8.280 nan 0.000 0.495 228 A N -0.123 122.715 122.820 0.030 0.000 1.898 228 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 228 A C -0.144 177.415 177.584 -0.042 0.000 1.181 228 A CA 1.464 53.481 52.037 -0.033 0.000 0.620 228 A CB -1.804 17.161 19.000 -0.059 0.000 0.819 228 A HN 0.293 nan 8.150 nan 0.000 0.442 229 P HA -0.108 nan 4.420 nan 0.000 0.216 229 P C 1.744 179.041 177.300 -0.006 0.000 1.153 229 P CA 1.917 65.010 63.100 -0.010 0.000 0.848 229 P CB -0.065 31.637 31.700 0.004 0.000 0.787 230 A N -0.138 122.692 122.820 0.017 0.000 1.930 230 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 230 A C 2.288 179.836 177.584 -0.060 0.000 1.175 230 A CA 1.897 53.949 52.037 0.025 0.000 0.627 230 A CB -1.558 17.498 19.000 0.095 0.000 0.815 230 A HN 0.176 nan 8.150 nan 0.000 0.443 231 A N -0.005 122.742 122.820 -0.122 0.000 1.902 231 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 231 A C 2.506 179.902 177.584 -0.314 0.000 1.181 231 A CA 2.075 53.918 52.037 -0.323 0.000 0.623 231 A CB -1.023 17.803 19.000 -0.289 0.000 0.818 231 A HN 1.024 nan 8.150 nan 0.000 0.443 232 A N -0.883 121.832 122.820 -0.176 0.000 1.877 232 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 232 A C 2.324 179.843 177.584 -0.108 0.000 1.186 232 A CA 2.380 54.337 52.037 -0.132 0.000 0.620 232 A CB -1.336 17.622 19.000 -0.070 0.000 0.822 232 A HN 0.440 nan 8.150 nan 0.000 0.443 233 T N 0.379 114.889 114.554 -0.072 0.000 2.708 233 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 233 T C 2.227 176.907 174.700 -0.033 0.000 1.037 233 T CA 1.672 63.753 62.100 -0.031 0.000 1.146 233 T CB -0.509 68.360 68.868 0.001 0.000 0.865 233 T HN 0.603 nan 8.240 nan 0.000 0.435 234 A N 1.091 123.868 122.820 -0.071 0.000 1.933 234 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 234 A C 2.259 179.796 177.584 -0.078 0.000 1.175 234 A CA 1.816 53.846 52.037 -0.011 0.000 0.628 234 A CB -0.721 18.280 19.000 0.002 0.000 0.814 234 A HN 0.566 nan 8.150 nan 0.000 0.444 235 Q N -1.047 118.595 119.800 -0.264 0.000 2.167 235 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 235 Q C 2.040 178.018 176.000 -0.037 0.000 0.970 235 Q CA 1.522 57.212 55.803 -0.188 0.000 0.855 235 Q CB -0.159 28.444 28.738 -0.226 0.000 0.911 235 Q HN 0.728 nan 8.270 nan 0.000 0.438 236 M N -0.809 118.773 119.600 -0.031 0.000 2.156 236 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 236 M C 2.107 178.431 176.300 0.039 0.000 1.067 236 M CA 0.909 56.212 55.300 0.007 0.000 1.131 236 M CB 0.058 32.660 32.600 0.003 0.000 1.368 236 M HN 0.086 nan 8.290 nan 0.000 0.416 237 V N 0.500 120.447 119.914 0.055 0.000 2.295 237 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 237 V C 2.244 178.395 176.094 0.095 0.000 1.049 237 V CA 2.178 64.524 62.300 0.077 0.000 1.024 237 V CB -0.809 31.071 31.823 0.095 0.000 0.648 237 V HN 0.540 nan 8.190 nan 0.000 0.447 238 E N 0.300 120.585 120.200 0.140 0.000 2.085 238 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 238 E C 2.232 178.888 176.600 0.094 0.000 0.994 238 E CA 1.418 57.910 56.400 0.153 0.000 0.801 238 E CB -0.217 29.642 29.700 0.265 0.000 0.743 238 E HN 0.566 nan 8.360 nan 0.000 0.453 239 A N 0.492 123.356 122.820 0.074 0.000 1.940 239 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 239 A C 2.376 179.988 177.584 0.047 0.000 1.176 239 A CA 1.591 53.659 52.037 0.052 0.000 0.631 239 A CB -0.589 18.434 19.000 0.038 0.000 0.814 239 A HN 0.234 nan 8.150 nan 0.000 0.446 240 V N 0.013 119.957 119.914 0.049 0.000 2.283 240 V HA -0.206 3.914 4.120 -0.000 0.000 0.243 240 V C 2.541 178.659 176.094 0.040 0.000 1.039 240 V CA 1.792 64.119 62.300 0.044 0.000 1.016 240 V CB -0.780 31.072 31.823 0.049 0.000 0.650 240 V HN 0.567 nan 8.190 nan 0.000 0.449 241 L N -0.292 120.958 121.223 0.044 0.000 2.083 241 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 241 L C 2.114 179.002 176.870 0.030 0.000 1.083 241 L CA 1.288 56.149 54.840 0.035 0.000 0.752 241 L CB -0.476 41.605 42.059 0.036 0.000 0.899 241 L HN 0.278 nan 8.230 nan 0.000 0.433 242 K N -0.582 119.839 120.400 0.036 0.000 2.372 242 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 242 K C -0.050 176.567 176.600 0.028 0.000 1.022 242 K CA -0.012 56.293 56.287 0.030 0.000 1.125 242 K CB -0.159 32.362 32.500 0.036 0.000 0.855 242 K HN 0.033 nan 8.250 nan 0.000 0.524 243 D N 1.950 122.367 120.400 0.029 0.000 2.697 243 D HA -0.179 4.461 4.640 -0.000 0.000 0.235 243 D C 0.341 176.657 176.300 0.026 0.000 1.167 243 D CA 0.633 54.648 54.000 0.026 0.000 0.656 243 D CB -0.647 40.165 40.800 0.020 0.000 1.025 243 D HN 0.192 nan 8.370 nan 0.000 0.419 244 K N 0.576 120.994 120.400 0.031 0.000 2.366 244 K HA -0.007 4.313 4.320 -0.000 0.000 0.198 244 K C 0.774 177.390 176.600 0.026 0.000 1.044 244 K CA 0.553 56.858 56.287 0.030 0.000 0.973 244 K CB 0.120 32.642 32.500 0.037 0.000 0.767 244 K HN 0.305 nan 8.250 nan 0.000 0.475 245 K N 1.502 121.918 120.400 0.026 0.000 3.150 245 K HA -0.151 4.169 4.320 -0.000 0.000 0.267 245 K C -0.854 175.760 176.600 0.023 0.000 1.028 245 K CA 0.326 56.627 56.287 0.023 0.000 0.753 245 K CB -0.899 31.614 32.500 0.021 0.000 1.288 245 K HN 0.110 nan 8.250 nan 0.000 0.473 246 R N 0.284 120.798 120.500 0.023 0.000 2.594 246 R HA 0.202 4.542 4.340 -0.000 0.000 0.272 246 R C 0.383 176.693 176.300 0.016 0.000 1.074 246 R CA -0.397 55.715 56.100 0.019 0.000 1.105 246 R CB 0.625 30.934 30.300 0.015 0.000 1.008 246 R HN 0.012 nan 8.270 nan 0.000 0.472 247 V N 5.682 125.605 119.914 0.014 0.000 2.333 247 V HA 0.365 4.485 4.120 -0.000 0.000 0.274 247 V C 0.251 176.347 176.094 0.004 0.000 1.028 247 V CA -0.126 62.182 62.300 0.013 0.000 0.851 247 V CB 0.422 32.256 31.823 0.019 0.000 1.000 247 V HN 0.654 nan 8.190 nan 0.000 0.456 248 M N 6.436 126.035 119.600 -0.002 0.000 2.569 248 M HA 0.618 5.098 4.480 -0.000 0.000 0.279 248 M C -3.124 173.161 176.300 -0.026 0.000 1.253 248 M CA -1.896 53.395 55.300 -0.016 0.000 0.867 248 M CB 2.863 35.452 32.600 -0.017 0.000 1.727 248 M HN 0.138 nan 8.290 nan 0.000 0.467 249 P HA 0.367 nan 4.420 nan 0.000 0.293 249 P C -1.206 176.055 177.300 -0.065 0.000 1.300 249 P CA -0.345 62.711 63.100 -0.073 0.000 0.792 249 P CB 1.160 32.793 31.700 -0.111 0.000 0.925 250 V N 0.334 120.222 119.914 -0.044 0.000 3.114 250 V HA 0.868 4.988 4.120 -0.000 0.000 0.308 250 V C -0.617 175.480 176.094 0.005 0.000 1.168 250 V CA -1.600 60.689 62.300 -0.018 0.000 1.015 250 V CB 1.712 33.548 31.823 0.022 0.000 1.050 250 V HN 0.541 nan 8.190 nan 0.000 0.433 251 A N 2.016 124.860 122.820 0.040 0.000 2.396 251 A HA 0.879 5.199 4.320 -0.000 0.000 0.279 251 A C 0.384 178.161 177.584 0.321 0.000 1.165 251 A CA 0.392 52.513 52.037 0.140 0.000 0.824 251 A CB -0.478 18.599 19.000 0.129 0.000 1.100 251 A HN 2.328 nan 8.150 nan 0.000 0.516 252 A N 2.316 125.292 122.820 0.260 0.000 2.479 252 A HA 0.638 4.958 4.320 -0.000 0.000 0.296 252 A C -1.020 176.384 177.584 -0.301 0.000 1.121 252 A CA -0.577 51.543 52.037 0.138 0.000 0.743 252 A CB 0.691 19.742 19.000 0.085 0.000 1.323 252 A HN 0.986 nan 8.150 nan 0.000 0.415 253 Y N 1.424 121.251 120.300 -0.789 0.000 2.436 253 Y HA 0.508 5.058 4.550 -0.000 0.000 0.336 253 Y C -0.441 175.272 175.900 -0.312 0.000 1.049 253 Y CA -0.106 57.474 58.100 -0.866 0.000 1.294 253 Y CB 0.313 38.328 38.460 -0.742 0.000 1.179 253 Y HN 0.493 nan 8.280 nan 0.000 0.520 254 L N 5.862 126.676 121.223 -0.683 0.000 2.307 254 L HA 0.387 4.727 4.340 -0.000 0.000 0.282 254 L C 0.444 177.008 176.870 -0.511 0.000 1.051 254 L CA -0.552 54.039 54.840 -0.415 0.000 0.804 254 L CB 1.514 43.435 42.059 -0.230 0.000 1.197 254 L HN 0.729 nan 8.230 nan 0.000 0.431 255 T N -2.241 112.164 114.554 -0.248 0.000 3.374 255 T HA 0.483 4.833 4.350 -0.000 0.000 0.267 255 T C 0.774 175.410 174.700 -0.107 0.000 0.996 255 T CA 0.125 62.131 62.100 -0.156 0.000 0.977 255 T CB 0.633 69.477 68.868 -0.041 0.000 1.149 255 T HN 0.980 nan 8.240 nan 0.000 0.517 256 G N 0.905 109.631 108.800 -0.123 0.000 2.421 256 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.188 256 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.188 256 G C -0.092 174.740 174.900 -0.113 0.000 1.001 256 G CA -0.806 44.234 45.100 -0.100 0.000 0.693 256 G HN 0.580 nan 8.290 nan 0.000 0.479 257 Q N -0.349 119.380 119.800 -0.117 0.000 2.330 257 Q HA 0.504 4.843 4.340 -0.000 0.000 0.279 257 Q C 0.550 176.493 176.000 -0.094 0.000 1.024 257 Q CA 0.294 55.986 55.803 -0.184 0.000 0.900 257 Q CB -0.099 28.573 28.738 -0.110 0.000 1.221 257 Q HN 0.581 nan 8.270 nan 0.000 0.396 258 Y N 0.110 120.357 120.300 -0.089 0.000 4.324 258 Y HA -0.296 4.254 4.550 -0.000 0.000 0.224 258 Y C 1.283 177.108 175.900 -0.126 0.000 1.113 258 Y CA 1.148 59.187 58.100 -0.102 0.000 1.887 258 Y CB -1.997 36.394 38.460 -0.115 0.000 1.602 258 Y HN 0.990 nan 8.280 nan 0.000 0.654 259 G N -0.630 108.142 108.800 -0.047 0.000 2.155 259 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 259 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 259 G C -0.033 174.816 174.900 -0.084 0.000 0.983 259 G CA 0.297 45.361 45.100 -0.061 0.000 0.676 259 G HN 0.507 nan 8.290 nan 0.000 0.528 260 L N 0.103 121.266 121.223 -0.100 0.000 2.317 260 L HA 0.619 4.958 4.340 -0.000 0.000 0.281 260 L C -0.042 176.735 176.870 -0.155 0.000 1.024 260 L CA -1.065 53.684 54.840 -0.151 0.000 0.810 260 L CB 1.579 43.496 42.059 -0.237 0.000 1.240 260 L HN 0.029 nan 8.230 nan 0.000 0.427 261 N N 1.030 119.641 118.700 -0.150 0.000 2.262 261 N HA 0.150 4.890 4.740 -0.000 0.000 0.295 261 N C -1.037 174.382 175.510 -0.150 0.000 1.161 261 N CA -0.472 52.480 53.050 -0.164 0.000 0.767 261 N CB 2.157 40.588 38.487 -0.093 0.000 1.499 261 N HN 0.594 nan 8.380 nan 0.000 0.476 262 D N 1.257 121.531 120.400 -0.211 0.000 2.803 262 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 262 D C -1.008 175.365 176.300 0.121 0.000 1.182 262 D CA 0.966 54.972 54.000 0.011 0.000 0.726 262 D CB -0.998 39.897 40.800 0.159 0.000 0.987 262 D HN 0.533 nan 8.370 nan 0.000 0.412 263 I N 0.423 120.965 120.570 -0.048 0.000 2.793 263 I HA 0.323 4.493 4.170 -0.000 0.000 0.295 263 I C -1.560 174.629 176.117 0.120 0.000 1.610 263 I CA -0.986 60.419 61.300 0.174 0.000 0.986 263 I CB 1.167 39.184 38.000 0.028 0.000 1.402 263 I HN -0.068 nan 8.210 nan 0.000 0.500 264 Y N 5.832 126.332 120.300 0.332 0.000 2.330 264 Y HA 0.630 5.180 4.550 -0.000 0.000 0.336 264 Y C -0.822 175.243 175.900 0.275 0.000 1.036 264 Y CA 0.041 58.311 58.100 0.283 0.000 1.125 264 Y CB 1.588 40.226 38.460 0.297 0.000 1.194 264 Y HN 0.404 nan 8.280 nan 0.000 0.469 265 F N 1.151 121.166 119.950 0.107 0.000 2.619 265 F HA 0.612 5.139 4.527 -0.000 0.000 0.308 265 F C -0.013 175.783 175.800 -0.007 0.000 1.097 265 F CA -1.162 56.852 58.000 0.024 0.000 0.953 265 F CB 1.658 40.633 39.000 -0.041 0.000 1.287 265 F HN 0.495 nan 8.300 nan 0.000 0.446 266 G N 3.437 111.915 108.800 -0.537 0.000 2.356 266 G HA2 0.510 4.469 3.960 -0.000 0.000 0.273 266 G HA3 0.510 4.469 3.960 -0.000 0.000 0.273 266 G C -1.124 173.620 174.900 -0.260 0.000 1.213 266 G CA 0.215 45.093 45.100 -0.371 0.000 0.955 266 G HN 1.084 nan 8.290 nan 0.000 0.454 267 V N 0.350 120.207 119.914 -0.095 0.000 3.114 267 V HA 0.820 4.939 4.120 -0.000 0.000 0.308 267 V C -2.675 173.400 176.094 -0.030 0.000 1.168 267 V CA -2.893 59.374 62.300 -0.055 0.000 1.015 267 V CB 2.528 34.406 31.823 0.091 0.000 1.050 267 V HN 0.529 nan 8.190 nan 0.000 0.433 268 P HA 0.416 nan 4.420 nan 0.000 0.276 268 P C -0.539 176.778 177.300 0.028 0.000 1.235 268 P CA 0.102 63.197 63.100 -0.010 0.000 0.772 268 P CB 1.457 33.143 31.700 -0.024 0.000 0.871 269 V N 1.643 121.569 119.914 0.019 0.000 3.160 269 V HA 0.591 4.711 4.120 -0.000 0.000 0.310 269 V C -0.628 175.480 176.094 0.023 0.000 1.181 269 V CA -1.286 61.031 62.300 0.029 0.000 1.047 269 V CB 2.201 34.046 31.823 0.037 0.000 1.068 269 V HN 0.274 nan 8.190 nan 0.000 0.441 270 I N 2.528 123.114 120.570 0.026 0.000 2.330 270 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 270 I C -0.924 175.210 176.117 0.027 0.000 1.001 270 I CA -0.488 60.826 61.300 0.024 0.000 1.193 270 I CB 1.517 39.530 38.000 0.022 0.000 1.345 270 I HN 0.527 nan 8.210 nan 0.000 0.461 271 L N 7.287 128.526 121.223 0.027 0.000 2.282 271 L HA 0.845 5.185 4.340 -0.000 0.000 0.288 271 L C 0.059 176.948 176.870 0.031 0.000 1.033 271 L CA 0.390 55.249 54.840 0.031 0.000 0.807 271 L CB 1.198 43.275 42.059 0.030 0.000 1.209 271 L HN 0.634 nan 8.230 nan 0.000 0.423 272 G N 2.335 111.154 108.800 0.032 0.000 2.911 272 G HA2 0.520 4.480 3.960 -0.000 0.000 0.299 272 G HA3 0.520 4.480 3.960 -0.000 0.000 0.299 272 G C 0.205 175.124 174.900 0.032 0.000 1.283 272 G CA -0.079 45.039 45.100 0.030 0.000 0.805 272 G HN 0.768 nan 8.290 nan 0.000 0.548 273 A N -0.896 121.940 122.820 0.027 0.000 2.024 273 A HA 0.172 4.492 4.320 -0.000 0.000 0.220 273 A C 2.218 179.816 177.584 0.023 0.000 1.164 273 A CA 2.449 54.501 52.037 0.024 0.000 0.643 273 A CB -0.713 18.298 19.000 0.018 0.000 0.806 273 A HN 1.468 nan 8.150 nan 0.000 0.451 274 G N -2.068 106.745 108.800 0.022 0.000 3.088 274 G HA2 0.443 4.403 3.960 -0.000 0.000 0.212 274 G HA3 0.443 4.403 3.960 -0.000 0.000 0.212 274 G C 1.024 175.944 174.900 0.033 0.000 1.173 274 G CA 0.647 45.759 45.100 0.020 0.000 0.779 274 G HN 1.526 nan 8.290 nan 0.000 0.540 275 G N -0.493 108.333 108.800 0.042 0.000 2.520 275 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 275 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 275 G C 0.023 174.955 174.900 0.054 0.000 1.161 275 G CA -0.168 44.967 45.100 0.057 0.000 0.946 275 G HN 0.754 nan 8.290 nan 0.000 0.565 276 V N 2.107 122.059 119.914 0.064 0.000 2.421 276 V HA 0.270 4.390 4.120 -0.000 0.000 0.271 276 V C 1.270 177.390 176.094 0.043 0.000 1.031 276 V CA 1.461 63.795 62.300 0.057 0.000 1.032 276 V CB 0.904 32.768 31.823 0.069 0.000 1.009 276 V HN 0.687 nan 8.190 nan 0.000 0.477 277 E N 3.130 123.351 120.200 0.034 0.000 2.472 277 E HA 0.168 4.518 4.350 -0.000 0.000 0.196 277 E C 0.306 176.919 176.600 0.022 0.000 1.033 277 E CA -0.014 56.401 56.400 0.026 0.000 0.886 277 E CB 0.593 30.306 29.700 0.022 0.000 0.944 277 E HN 0.507 nan 8.360 nan 0.000 0.492 278 K N 0.738 121.153 120.400 0.025 0.000 2.600 278 K HA 0.277 4.596 4.320 -0.000 0.000 0.262 278 K C -2.166 174.449 176.600 0.025 0.000 0.935 278 K CA -0.107 56.192 56.287 0.020 0.000 0.866 278 K CB 0.845 33.354 32.500 0.015 0.000 1.354 278 K HN -0.100 nan 8.250 nan 0.000 0.419 279 I N 5.675 126.258 120.570 0.022 0.000 2.330 279 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 279 I C -0.194 175.937 176.117 0.023 0.000 1.001 279 I CA -0.939 60.383 61.300 0.037 0.000 1.193 279 I CB 0.983 39.008 38.000 0.041 0.000 1.345 279 I HN 0.419 nan 8.210 nan 0.000 0.461 280 L N 6.726 127.975 121.223 0.042 0.000 2.371 280 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 280 L C 0.156 177.040 176.870 0.023 0.000 1.124 280 L CA -0.327 54.527 54.840 0.024 0.000 0.816 280 L CB 0.404 42.481 42.059 0.029 0.000 1.129 280 L HN 0.562 nan 8.230 nan 0.000 0.448 281 E N 4.440 124.595 120.200 -0.075 0.000 2.121 281 E HA 0.354 4.704 4.350 -0.000 0.000 0.255 281 E C -0.918 175.618 176.600 -0.106 0.000 0.906 281 E CA -0.356 55.897 56.400 -0.245 0.000 0.745 281 E CB 1.147 30.654 29.700 -0.321 0.000 1.155 281 E HN 0.433 nan 8.360 nan 0.000 0.424 282 L N 4.240 125.476 121.223 0.022 0.000 2.417 282 L HA 0.223 4.563 4.340 -0.000 0.000 0.268 282 L C -1.544 175.364 176.870 0.064 0.000 1.158 282 L CA -1.720 53.116 54.840 -0.006 0.000 0.819 282 L CB 0.104 41.988 42.059 -0.292 0.000 1.112 282 L HN 0.325 nan 8.230 nan 0.000 0.458 283 P HA 0.178 nan 4.420 nan 0.000 0.225 283 P C -0.457 176.978 177.300 0.227 0.000 1.813 283 P CA -0.172 63.020 63.100 0.154 0.000 1.013 283 P CB -0.082 31.711 31.700 0.155 0.000 1.961 284 L N 2.373 123.709 121.223 0.188 0.000 2.456 284 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 284 L C 1.410 178.369 176.870 0.149 0.000 1.189 284 L CA -0.241 54.717 54.840 0.198 0.000 0.846 284 L CB -0.115 42.033 42.059 0.149 0.000 1.111 284 L HN 0.268 nan 8.230 nan 0.000 0.475 285 N N 0.995 119.781 118.700 0.143 0.000 2.418 285 N HA 0.069 4.809 4.740 -0.000 0.000 0.283 285 N C 0.433 175.986 175.510 0.071 0.000 1.267 285 N CA -0.585 52.520 53.050 0.092 0.000 0.975 285 N CB 0.360 38.894 38.487 0.077 0.000 1.167 285 N HN 0.505 nan 8.380 nan 0.000 0.581 286 E N -0.437 119.794 120.200 0.051 0.000 2.110 286 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 286 E C 1.208 177.832 176.600 0.039 0.000 0.988 286 E CA 1.327 57.751 56.400 0.039 0.000 0.804 286 E CB -0.139 29.578 29.700 0.029 0.000 0.745 286 E HN 0.651 nan 8.360 nan 0.000 0.458 287 E N 0.931 121.156 120.200 0.042 0.000 2.047 287 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 287 E C 2.034 178.661 176.600 0.044 0.000 0.987 287 E CA 1.073 57.496 56.400 0.039 0.000 0.799 287 E CB -0.038 29.685 29.700 0.039 0.000 0.752 287 E HN 0.307 nan 8.360 nan 0.000 0.449 288 E N 0.267 120.503 120.200 0.061 0.000 2.110 288 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 288 E C 2.040 178.669 176.600 0.048 0.000 0.988 288 E CA 0.860 57.298 56.400 0.064 0.000 0.804 288 E CB -0.003 29.760 29.700 0.106 0.000 0.745 288 E HN 0.174 nan 8.360 nan 0.000 0.458 289 M N 0.279 119.911 119.600 0.053 0.000 2.229 289 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 289 M C 2.334 178.649 176.300 0.025 0.000 1.063 289 M CA 0.984 56.310 55.300 0.042 0.000 1.114 289 M CB -0.798 31.831 32.600 0.048 0.000 1.387 289 M HN 0.134 nan 8.290 nan 0.000 0.420 290 A N 0.237 123.073 122.820 0.026 0.000 1.898 290 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 290 A C 2.257 179.853 177.584 0.020 0.000 1.181 290 A CA 1.136 53.184 52.037 0.019 0.000 0.620 290 A CB -0.766 18.246 19.000 0.019 0.000 0.819 290 A HN 0.461 nan 8.150 nan 0.000 0.442 291 L N -0.936 120.302 121.223 0.026 0.000 2.017 291 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 291 L C 2.638 179.535 176.870 0.044 0.000 1.073 291 L CA 1.452 56.310 54.840 0.030 0.000 0.745 291 L CB -0.561 41.514 42.059 0.026 0.000 0.894 291 L HN 0.522 nan 8.230 nan 0.000 0.432 292 L N -0.028 121.220 121.223 0.042 0.000 2.017 292 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 292 L C 2.142 179.022 176.870 0.016 0.000 1.073 292 L CA 1.788 56.670 54.840 0.069 0.000 0.745 292 L CB -0.322 41.742 42.059 0.009 0.000 0.894 292 L HN 0.316 nan 8.230 nan 0.000 0.432 293 N N -0.450 118.240 118.700 -0.018 0.000 2.166 293 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 293 N C 1.850 177.349 175.510 -0.018 0.000 1.019 293 N CA 1.050 54.074 53.050 -0.044 0.000 0.856 293 N CB -0.217 38.253 38.487 -0.029 0.000 0.993 293 N HN 0.504 nan 8.380 nan 0.000 0.426 294 A N 0.237 123.064 122.820 0.012 0.000 1.898 294 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 294 A C 2.266 179.878 177.584 0.048 0.000 1.181 294 A CA 1.589 53.640 52.037 0.022 0.000 0.620 294 A CB -0.743 18.271 19.000 0.025 0.000 0.819 294 A HN 0.281 nan 8.150 nan 0.000 0.442 295 S N -0.239 115.516 115.700 0.092 0.000 2.355 295 S HA -0.027 4.443 4.470 -0.000 0.000 0.222 295 S C 2.200 176.938 174.600 0.230 0.000 1.031 295 S CA 1.554 59.855 58.200 0.169 0.000 0.993 295 S CB -0.504 62.847 63.200 0.252 0.000 0.859 295 S HN 0.828 nan 8.310 nan 0.000 0.453 296 A N 1.230 124.125 122.820 0.125 0.000 1.940 296 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 296 A C 2.148 179.721 177.584 -0.017 0.000 1.176 296 A CA 1.909 53.901 52.037 -0.075 0.000 0.631 296 A CB -0.687 18.070 19.000 -0.405 0.000 0.814 296 A HN 0.648 nan 8.150 nan 0.000 0.446 297 K N -0.452 119.943 120.400 -0.008 0.000 2.057 297 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 297 K C 2.180 178.789 176.600 0.016 0.000 1.049 297 K CA 1.139 57.422 56.287 -0.006 0.000 0.931 297 K CB -0.298 32.198 32.500 -0.005 0.000 0.714 297 K HN 0.388 nan 8.250 nan 0.000 0.440 298 A N 0.457 123.301 122.820 0.039 0.000 1.873 298 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 298 A C 2.198 179.812 177.584 0.050 0.000 1.186 298 A CA 1.482 53.544 52.037 0.041 0.000 0.616 298 A CB -0.583 18.446 19.000 0.048 0.000 0.823 298 A HN 0.160 nan 8.150 nan 0.000 0.442 299 V N 0.169 120.137 119.914 0.091 0.000 2.407 299 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 299 V C 2.661 178.785 176.094 0.050 0.000 1.055 299 V CA 2.305 64.667 62.300 0.104 0.000 1.049 299 V CB -0.842 31.121 31.823 0.233 0.000 0.662 299 V HN 0.652 nan 8.190 nan 0.000 0.455 300 R N 1.203 121.718 120.500 0.025 0.000 2.096 300 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 300 R C 2.147 178.432 176.300 -0.025 0.000 1.127 300 R CA 1.877 57.968 56.100 -0.016 0.000 0.968 300 R CB -0.908 29.376 30.300 -0.028 0.000 0.861 300 R HN 0.425 nan 8.270 nan 0.000 0.440 301 A N -0.709 122.105 122.820 -0.010 0.000 1.877 301 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 301 A C 2.217 179.791 177.584 -0.017 0.000 1.186 301 A CA 2.096 54.126 52.037 -0.012 0.000 0.620 301 A CB -1.117 17.881 19.000 -0.002 0.000 0.822 301 A HN 0.475 nan 8.150 nan 0.000 0.443 302 T N 0.043 114.591 114.554 -0.010 0.000 2.746 302 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 302 T C 1.814 176.489 174.700 -0.041 0.000 1.039 302 T CA 1.513 63.605 62.100 -0.014 0.000 1.142 302 T CB -0.342 68.528 68.868 0.003 0.000 0.866 302 T HN 0.300 nan 8.240 nan 0.000 0.444 303 L N 1.590 122.772 121.223 -0.069 0.000 2.046 303 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 303 L C 1.866 178.656 176.870 -0.134 0.000 1.077 303 L CA 1.811 56.558 54.840 -0.155 0.000 0.747 303 L CB -0.671 41.249 42.059 -0.231 0.000 0.896 303 L HN 0.098 nan 8.230 nan 0.000 0.432 304 D N -1.210 119.139 120.400 -0.085 0.000 2.144 304 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 304 D C 1.988 178.263 176.300 -0.041 0.000 0.984 304 D CA 1.786 55.751 54.000 -0.058 0.000 0.834 304 D CB -0.121 40.656 40.800 -0.038 0.000 0.955 304 D HN 0.378 nan 8.370 nan 0.000 0.465 305 T N 2.004 116.537 114.554 -0.035 0.000 2.777 305 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 305 T C 1.842 176.529 174.700 -0.022 0.000 1.040 305 T CA 0.214 62.301 62.100 -0.022 0.000 1.141 305 T CB -0.175 68.684 68.868 -0.015 0.000 0.868 305 T HN 0.092 nan 8.240 nan 0.000 0.444 306 L N 1.106 122.308 121.223 -0.035 0.000 2.131 306 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 306 L C 1.924 178.782 176.870 -0.019 0.000 1.092 306 L CA 1.979 56.803 54.840 -0.027 0.000 0.759 306 L CB -0.578 41.455 42.059 -0.044 0.000 0.903 306 L HN 0.279 nan 8.230 nan 0.000 0.435 307 K N 0.091 120.472 120.400 -0.032 0.000 2.044 307 K HA 0.169 4.489 4.320 -0.000 0.000 0.204 307 K C 0.919 177.517 176.600 -0.003 0.000 1.045 307 K CA 0.957 57.238 56.287 -0.010 0.000 0.951 307 K CB 0.053 32.541 32.500 -0.019 0.000 0.738 307 K HN 0.494 nan 8.250 nan 0.000 0.443 308 S N 0.000 115.695 115.700 -0.008 0.000 2.498 308 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 308 S CA 0.000 nan 58.200 nan 0.000 1.107 308 S CB 0.000 nan 63.200 nan 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517