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 2w0h_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRAYDLVVLG AGSGGLEAGW NAAVTHKKKV AVVDVQATHG PPLFAALGGT DATA SEQUENCE CVNVGCVPKK LMVTGAQYMD LIRESGGFGW EMDRESLCPN WKTLIAAKNK DATA SEQUENCE VVNSINESYK SMFADTEGLS FHMGFGALQD AHTVVVRKSE DPHSDVLETL DATA SEQUENCE DTEYILIATG SWPTRLGVPG DEFCITSNEA FYLEDAPKRM LCVGGGYIAV DATA SEQUENCE EFAGIFNGYK PCGGYVDLCY RGDLILRGFD TEVRKSLTKQ LGANGIRVRT DATA SEQUENCE NLNPTKITKN EDGSNHVHFN DGTEEDYDQV MLAIGRVPRS QALQLDKAGV DATA SEQUENCE RTGKNGAVQV DAYSKTSVDN IYAIGDVTNR VMLTPVAINE GAAFVETVFG DATA SEQUENCE GKPRATDHTK VACAVFSIPP IGTCGMTEEE AAKNYETVAV YASSFTPLMH DATA SEQUENCE NISGSKHKEF MIRIITNESN GEVLGVHMLG DSAPEIIQSV GICMKMGAKI DATA SEQUENCE SDFHSTIGVH PTSAEELCSM RTPAYFYESG KRVEKLS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.580 174.600 -0.034 0.000 1.055 2 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 2 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 3 R N 1.497 121.985 120.500 -0.021 0.000 2.643 3 R HA 0.787 5.126 4.340 -0.002 0.000 0.272 3 R C 1.066 177.337 176.300 -0.048 0.000 0.995 3 R CA 0.194 56.285 56.100 -0.014 0.000 1.032 3 R CB 0.039 30.362 30.300 0.037 0.000 1.126 3 R HN 0.427 nan 8.270 nan 0.000 0.505 4 A N 1.331 124.096 122.820 -0.091 0.000 1.883 4 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 4 A C 0.016 177.339 177.584 -0.435 0.000 1.186 4 A CA 1.408 53.270 52.037 -0.292 0.000 0.624 4 A CB -0.400 18.386 19.000 -0.356 0.000 0.822 4 A HN 0.583 nan 8.150 nan 0.000 0.444 5 Y N -1.704 118.614 120.300 0.030 0.000 2.562 5 Y HA 0.384 4.933 4.550 -0.002 0.000 0.343 5 Y C 0.688 176.632 175.900 0.072 0.000 1.025 5 Y CA -1.026 57.098 58.100 0.040 0.000 1.082 5 Y CB 1.261 39.739 38.460 0.030 0.000 1.264 5 Y HN 0.101 nan 8.280 nan 0.000 0.478 6 D N 0.617 121.162 120.400 0.241 0.000 2.183 6 D HA 0.040 4.679 4.640 -0.002 0.000 0.205 6 D C -0.249 176.262 176.300 0.352 0.000 0.962 6 D CA 1.299 55.442 54.000 0.239 0.000 0.849 6 D CB 0.826 41.667 40.800 0.069 0.000 0.978 6 D HN 0.246 nan 8.370 nan 0.000 0.488 7 L N 1.243 122.624 121.223 0.263 0.000 2.476 7 L HA 0.276 4.615 4.340 -0.002 0.000 0.269 7 L C -1.521 175.433 176.870 0.141 0.000 0.965 7 L CA -0.499 54.513 54.840 0.288 0.000 0.845 7 L CB 2.708 44.929 42.059 0.271 0.000 1.259 7 L HN -0.348 nan 8.230 nan 0.000 0.403 8 V N 5.245 125.224 119.914 0.108 0.000 2.347 8 V HA 0.349 4.468 4.120 -0.002 0.000 0.280 8 V C -0.069 176.046 176.094 0.035 0.000 1.021 8 V CA -0.523 61.764 62.300 -0.023 0.000 0.847 8 V CB 1.854 33.623 31.823 -0.090 0.000 0.990 8 V HN 0.429 nan 8.190 nan 0.000 0.444 9 V N 6.900 126.833 119.914 0.030 0.000 2.350 9 V HA 0.388 4.507 4.120 -0.002 0.000 0.276 9 V C -0.156 175.951 176.094 0.022 0.000 1.028 9 V CA -0.584 61.745 62.300 0.047 0.000 0.860 9 V CB 1.336 33.215 31.823 0.093 0.000 0.990 9 V HN 0.614 nan 8.190 nan 0.000 0.453 10 L N 4.987 126.216 121.223 0.010 0.000 2.283 10 L HA 0.740 5.079 4.340 -0.002 0.000 0.287 10 L C 0.798 177.679 176.870 0.020 0.000 1.073 10 L CA 0.676 55.519 54.840 0.006 0.000 0.822 10 L CB 0.681 42.742 42.059 0.002 0.000 1.186 10 L HN 0.970 nan 8.230 nan 0.000 0.436 11 G N 2.816 111.633 108.800 0.029 0.000 3.421 11 G HA2 0.149 4.108 3.960 -0.002 0.000 0.686 11 G HA3 0.149 4.108 3.960 -0.002 0.000 0.686 11 G C -0.155 174.777 174.900 0.053 0.000 1.056 11 G CA -0.499 44.623 45.100 0.037 0.000 0.891 11 G HN 0.916 nan 8.290 nan 0.000 0.514 12 A N 1.996 124.849 122.820 0.056 0.000 3.197 12 A HA 0.747 5.066 4.320 -0.002 0.000 0.263 12 A C 1.362 178.919 177.584 -0.044 0.000 1.524 12 A CA 1.135 53.197 52.037 0.041 0.000 1.176 12 A CB -0.311 18.723 19.000 0.056 0.000 1.096 12 A HN 2.042 nan 8.150 nan 0.000 0.655 13 G N -0.873 107.918 108.800 -0.016 0.000 2.583 13 G HA2 0.392 4.351 3.960 -0.002 0.000 0.280 13 G HA3 0.392 4.351 3.960 -0.002 0.000 0.280 13 G C 1.031 175.912 174.900 -0.031 0.000 1.376 13 G CA 0.379 45.463 45.100 -0.027 0.000 1.043 13 G HN 0.266 nan 8.290 nan 0.000 0.538 14 S N -0.450 115.243 115.700 -0.011 0.000 2.387 14 S HA -0.139 4.330 4.470 -0.002 0.000 0.230 14 S C 2.379 176.992 174.600 0.022 0.000 1.035 14 S CA 1.730 59.931 58.200 0.003 0.000 1.014 14 S CB -0.474 62.734 63.200 0.013 0.000 0.836 14 S HN 0.781 nan 8.310 nan 0.000 0.466 15 G N 1.018 109.836 108.800 0.029 0.000 2.395 15 G HA2 0.128 4.087 3.960 -0.002 0.000 0.214 15 G HA3 0.128 4.087 3.960 -0.002 0.000 0.214 15 G C 1.445 176.377 174.900 0.054 0.000 1.177 15 G CA 0.667 45.792 45.100 0.042 0.000 0.794 15 G HN 0.545 nan 8.290 nan 0.000 0.532 16 G N 1.240 110.065 108.800 0.042 0.000 2.480 16 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.216 16 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.216 16 G C 1.787 176.746 174.900 0.099 0.000 1.200 16 G CA 0.869 46.007 45.100 0.064 0.000 0.782 16 G HN 0.390 nan 8.290 nan 0.000 0.554 17 L N 0.233 121.490 121.223 0.057 0.000 2.201 17 L HA -0.004 4.335 4.340 -0.002 0.000 0.212 17 L C 2.709 179.654 176.870 0.125 0.000 1.105 17 L CA 1.195 56.069 54.840 0.057 0.000 0.775 17 L CB -0.261 41.736 42.059 -0.102 0.000 0.913 17 L HN 0.274 nan 8.230 nan 0.000 0.440 18 E N 0.796 121.065 120.200 0.115 0.000 2.028 18 E HA -0.164 4.185 4.350 -0.002 0.000 0.190 18 E C 2.172 178.911 176.600 0.231 0.000 0.984 18 E CA 1.558 58.050 56.400 0.155 0.000 0.800 18 E CB -0.087 29.683 29.700 0.116 0.000 0.758 18 E HN 0.317 nan 8.360 nan 0.000 0.448 19 A N 0.384 123.342 122.820 0.230 0.000 1.855 19 A HA 0.002 4.321 4.320 -0.002 0.000 0.215 19 A C 2.489 180.244 177.584 0.285 0.000 1.191 19 A CA 1.838 54.065 52.037 0.317 0.000 0.613 19 A CB -1.490 17.729 19.000 0.366 0.000 0.829 19 A HN 0.416 nan 8.150 nan 0.000 0.442 20 G N -0.980 107.965 108.800 0.242 0.000 2.514 20 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.217 20 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.217 20 G C 1.546 176.554 174.900 0.180 0.000 1.198 20 G CA 1.119 46.346 45.100 0.211 0.000 0.780 20 G HN 0.684 nan 8.290 nan 0.000 0.565 21 W N 1.766 123.081 121.300 0.025 0.000 2.335 21 W HA -0.136 4.523 4.660 -0.001 0.000 0.311 21 W C 2.173 178.699 176.519 0.011 0.000 1.213 21 W CA 1.593 58.930 57.345 -0.014 0.000 1.274 21 W CB -0.387 29.057 29.460 -0.027 0.000 1.148 21 W HN 0.171 nan 8.180 nan 0.000 0.498 22 N N 0.886 119.705 118.700 0.198 0.000 2.058 22 N HA -0.163 4.576 4.740 -0.002 0.000 0.191 22 N C 1.990 177.514 175.510 0.024 0.000 1.037 22 N CA 2.413 55.530 53.050 0.112 0.000 0.848 22 N CB -1.120 37.503 38.487 0.227 0.000 1.021 22 N HN 0.171 nan 8.380 nan 0.000 0.422 23 A N 0.976 123.824 122.820 0.047 0.000 1.917 23 A HA -0.074 4.245 4.320 -0.002 0.000 0.219 23 A C 2.346 179.828 177.584 -0.171 0.000 1.182 23 A CA 2.253 54.228 52.037 -0.104 0.000 0.633 23 A CB -0.813 18.015 19.000 -0.288 0.000 0.819 23 A HN 0.365 nan 8.150 nan 0.000 0.448 24 A N -1.191 121.518 122.820 -0.185 0.000 1.897 24 A HA 0.171 4.490 4.320 -0.002 0.000 0.215 24 A C 2.176 179.570 177.584 -0.317 0.000 1.181 24 A CA 1.741 53.646 52.037 -0.220 0.000 0.620 24 A CB -0.511 18.376 19.000 -0.188 0.000 0.821 24 A HN 0.374 nan 8.150 nan 0.000 0.443 25 V N -0.346 119.269 119.914 -0.499 0.000 2.490 25 V HA -0.100 4.019 4.120 -0.002 0.000 0.238 25 V C 2.777 178.655 176.094 -0.359 0.000 1.056 25 V CA 2.013 63.972 62.300 -0.568 0.000 1.075 25 V CB -1.039 30.132 31.823 -1.087 0.000 0.746 25 V HN 0.714 nan 8.190 nan 0.000 0.479 26 T N -2.212 112.137 114.554 -0.340 0.000 3.035 26 T HA -0.129 4.220 4.350 -0.002 0.000 0.268 26 T C 1.258 175.638 174.700 -0.534 0.000 1.109 26 T CA 1.679 63.553 62.100 -0.377 0.000 1.119 26 T CB -0.317 68.321 68.868 -0.384 0.000 0.900 26 T HN 0.670 nan 8.240 nan 0.000 0.503 27 H N 0.343 119.333 119.070 -0.134 0.000 3.233 27 H HA 0.407 4.962 4.556 -0.002 0.000 0.263 27 H C -0.307 174.940 175.328 -0.136 0.000 1.168 27 H CA -0.841 55.138 56.048 -0.115 0.000 1.159 27 H CB 0.485 30.182 29.762 -0.108 0.000 1.593 27 H HN 0.222 nan 8.280 nan 0.000 0.580 28 K N 1.339 121.690 120.400 -0.080 0.000 3.974 28 K HA -0.208 4.111 4.320 -0.002 0.000 0.280 28 K C -0.849 175.700 176.600 -0.085 0.000 0.949 28 K CA 0.327 56.559 56.287 -0.091 0.000 0.817 28 K CB -0.920 31.540 32.500 -0.067 0.000 1.535 28 K HN 0.119 nan 8.250 nan 0.000 0.444 29 K N 1.143 121.463 120.400 -0.133 0.000 2.281 29 K HA 0.352 4.671 4.320 -0.002 0.000 0.242 29 K C -0.501 176.054 176.600 -0.074 0.000 0.971 29 K CA -0.867 55.328 56.287 -0.154 0.000 0.834 29 K CB 1.133 33.404 32.500 -0.381 0.000 1.181 29 K HN 0.072 nan 8.250 nan 0.000 0.435 30 K N 1.098 121.496 120.400 -0.003 0.000 2.310 30 K HA 0.284 4.603 4.320 -0.002 0.000 0.290 30 K C -0.897 175.824 176.600 0.201 0.000 1.077 30 K CA -0.366 55.993 56.287 0.121 0.000 0.922 30 K CB 0.603 33.175 32.500 0.121 0.000 1.057 30 K HN 0.121 nan 8.250 nan 0.000 0.479 31 V N 2.570 122.599 119.914 0.193 0.000 2.444 31 V HA 0.476 4.595 4.120 -0.002 0.000 0.294 31 V C -0.378 175.785 176.094 0.115 0.000 1.022 31 V CA -1.015 61.366 62.300 0.135 0.000 0.850 31 V CB 1.541 33.422 31.823 0.097 0.000 0.992 31 V HN 0.830 nan 8.190 nan 0.000 0.426 32 A N 4.879 127.602 122.820 -0.161 0.000 2.276 32 A HA 0.838 5.157 4.320 -0.002 0.000 0.316 32 A C -0.667 176.859 177.584 -0.096 0.000 1.229 32 A CA -0.498 51.343 52.037 -0.327 0.000 0.851 32 A CB 1.259 19.469 19.000 -1.317 0.000 1.165 32 A HN 0.687 nan 8.150 nan 0.000 0.513 33 V N 3.882 123.870 119.914 0.123 0.000 2.378 33 V HA 0.349 4.468 4.120 -0.002 0.000 0.288 33 V C -0.200 175.948 176.094 0.090 0.000 1.016 33 V CA -0.515 61.875 62.300 0.150 0.000 0.840 33 V CB 1.380 33.419 31.823 0.360 0.000 0.994 33 V HN 0.643 nan 8.190 nan 0.000 0.431 34 V N 4.409 124.330 119.914 0.011 0.000 2.439 34 V HA 0.602 4.721 4.120 -0.002 0.000 0.282 34 V C -0.172 175.934 176.094 0.020 0.000 1.039 34 V CA -0.128 62.139 62.300 -0.054 0.000 0.913 34 V CB 1.593 33.357 31.823 -0.099 0.000 0.983 34 V HN 0.938 nan 8.190 nan 0.000 0.460 35 D N 2.084 122.503 120.400 0.032 0.000 2.643 35 D HA 0.354 4.993 4.640 -0.002 0.000 0.283 35 D C 0.433 176.683 176.300 -0.084 0.000 1.242 35 D CA -0.448 53.589 54.000 0.061 0.000 0.863 35 D CB 2.857 43.787 40.800 0.215 0.000 1.382 35 D HN 0.146 nan 8.370 nan 0.000 0.444 36 V N 0.075 119.885 119.914 -0.173 0.000 2.488 36 V HA -0.033 4.086 4.120 -0.002 0.000 0.246 36 V C 0.825 176.826 176.094 -0.155 0.000 1.046 36 V CA 1.484 63.548 62.300 -0.395 0.000 1.053 36 V CB -0.316 31.261 31.823 -0.411 0.000 0.679 36 V HN 0.579 nan 8.190 nan 0.000 0.458 37 Q N -2.304 117.506 119.800 0.017 0.000 2.685 37 Q HA 0.688 5.027 4.340 -0.002 0.000 0.301 37 Q C 0.035 176.070 176.000 0.059 0.000 0.924 37 Q CA -0.061 55.782 55.803 0.067 0.000 0.755 37 Q CB 1.724 30.459 28.738 -0.006 0.000 1.470 37 Q HN -0.093 nan 8.270 nan 0.000 0.434 38 A N 0.341 123.166 122.820 0.007 0.000 1.956 38 A HA 0.220 4.539 4.320 -0.002 0.000 0.212 38 A C 0.803 178.346 177.584 -0.069 0.000 1.188 38 A CA 1.497 53.460 52.037 -0.123 0.000 0.675 38 A CB -0.053 18.897 19.000 -0.083 0.000 0.845 38 A HN 0.767 nan 8.150 nan 0.000 0.455 39 T N -1.092 113.435 114.554 -0.046 0.000 2.888 39 T HA 0.511 4.860 4.350 -0.002 0.000 0.284 39 T C -0.188 174.476 174.700 -0.061 0.000 1.017 39 T CA -0.341 61.728 62.100 -0.052 0.000 1.022 39 T CB 0.846 69.641 68.868 -0.121 0.000 1.013 39 T HN 0.558 nan 8.240 nan 0.000 0.465 40 H N -0.175 118.922 119.070 0.044 0.000 2.972 40 H HA 0.512 5.067 4.556 -0.002 0.000 0.343 40 H C 0.332 175.688 175.328 0.046 0.000 1.054 40 H CA -0.032 56.072 56.048 0.092 0.000 1.412 40 H CB -0.036 29.820 29.762 0.156 0.000 1.385 40 H HN 1.150 nan 8.280 nan 0.000 0.600 41 G N 3.016 111.805 108.800 -0.019 0.000 2.476 41 G HA2 0.208 4.167 3.960 -0.002 0.000 0.309 41 G HA3 0.208 4.167 3.960 -0.002 0.000 0.309 41 G C -2.575 171.995 174.900 -0.549 0.000 1.575 41 G CA -1.107 43.806 45.100 -0.311 0.000 0.913 41 G HN 0.419 nan 8.290 nan 0.000 0.623 42 P HA -0.108 nan 4.420 nan 0.000 0.217 42 P C -1.179 175.476 177.300 -1.076 0.000 1.158 42 P CA 1.538 64.004 63.100 -1.057 0.000 0.887 42 P CB -0.290 31.070 31.700 -0.567 0.000 0.792 43 P HA -0.125 nan 4.420 nan 0.000 0.216 43 P C 1.099 178.204 177.300 -0.325 0.000 1.150 43 P CA 1.533 64.424 63.100 -0.349 0.000 0.843 43 P CB -0.255 31.336 31.700 -0.183 0.000 0.787 44 L N -6.299 114.737 121.223 -0.313 0.000 2.993 44 L HA 0.267 4.606 4.340 -0.002 0.000 0.264 44 L C 0.657 177.650 176.870 0.204 0.000 1.154 44 L CA -0.037 54.806 54.840 0.005 0.000 0.972 44 L CB 0.163 42.265 42.059 0.072 0.000 1.373 44 L HN -0.161 nan 8.230 nan 0.000 0.564 45 F N -0.498 119.540 119.950 0.146 0.000 2.540 45 F HA -0.403 4.123 4.527 -0.002 0.000 0.731 45 F C 1.426 177.343 175.800 0.196 0.000 0.485 45 F CA 0.846 58.959 58.000 0.188 0.000 0.739 45 F CB -1.874 37.291 39.000 0.275 0.000 1.605 45 F HN 0.069 nan 8.300 nan 0.000 0.273 46 A N 1.349 124.435 122.820 0.443 0.000 2.425 46 A HA 0.695 5.014 4.320 -0.002 0.000 0.242 46 A C 0.375 178.056 177.584 0.162 0.000 1.077 46 A CA 0.834 53.037 52.037 0.277 0.000 0.781 46 A CB 0.305 19.473 19.000 0.280 0.000 1.020 46 A HN 1.617 nan 8.150 nan 0.000 0.494 47 A N 0.282 123.164 122.820 0.103 0.000 3.742 47 A HA 0.629 4.948 4.320 -0.002 0.000 0.282 47 A C -0.953 176.617 177.584 -0.022 0.000 1.117 47 A CA -0.587 51.474 52.037 0.040 0.000 0.624 47 A CB -0.167 18.863 19.000 0.050 0.000 1.548 47 A HN 1.234 nan 8.150 nan 0.000 0.723 48 L N 1.105 122.270 121.223 -0.096 0.000 2.562 48 L HA 0.455 4.794 4.340 -0.002 0.000 0.271 48 L C 1.298 178.050 176.870 -0.197 0.000 1.167 48 L CA 2.360 57.079 54.840 -0.202 0.000 0.917 48 L CB 0.033 41.935 42.059 -0.262 0.000 1.187 48 L HN 1.723 nan 8.230 nan 0.000 0.482 49 G N 1.971 110.568 108.800 -0.339 0.000 2.218 49 G HA2 0.081 4.040 3.960 -0.002 0.000 0.216 49 G HA3 0.081 4.040 3.960 -0.002 0.000 0.216 49 G C 0.831 175.664 174.900 -0.112 0.000 0.994 49 G CA -0.020 44.892 45.100 -0.314 0.000 0.637 49 G HN 1.687 nan 8.290 nan 0.000 0.505 50 G N -1.232 107.535 108.800 -0.055 0.000 2.632 50 G HA2 0.051 4.010 3.960 -0.002 0.000 0.224 50 G HA3 0.051 4.010 3.960 -0.002 0.000 0.224 50 G C 0.834 175.758 174.900 0.041 0.000 1.341 50 G CA 0.843 45.949 45.100 0.009 0.000 0.880 50 G HN 1.227 nan 8.290 nan 0.000 0.566 51 T N -0.262 114.331 114.554 0.065 0.000 2.708 51 T HA -0.195 4.154 4.350 -0.002 0.000 0.266 51 T C 2.569 177.279 174.700 0.017 0.000 1.037 51 T CA 2.835 64.978 62.100 0.070 0.000 1.146 51 T CB -0.756 68.171 68.868 0.097 0.000 0.865 51 T HN 1.339 nan 8.240 nan 0.000 0.435 52 C N 1.336 120.643 119.300 0.012 0.000 2.375 52 C HA -0.129 4.330 4.460 -0.002 0.000 0.274 52 C C 2.688 177.653 174.990 -0.042 0.000 1.190 52 C CA 1.113 60.126 59.018 -0.010 0.000 1.775 52 C CB -1.281 26.459 27.740 -0.000 0.000 2.067 52 C HN 0.385 nan 8.230 nan 0.000 0.463 53 V N 1.454 121.353 119.914 -0.025 0.000 2.407 53 V HA -0.084 4.035 4.120 -0.002 0.000 0.245 53 V C 2.384 178.430 176.094 -0.080 0.000 1.041 53 V CA 2.260 64.544 62.300 -0.026 0.000 1.040 53 V CB -0.637 31.216 31.823 0.051 0.000 0.671 53 V HN 0.596 nan 8.190 nan 0.000 0.455 54 N N 0.591 119.259 118.700 -0.053 0.000 2.319 54 N HA -0.009 4.730 4.740 -0.002 0.000 0.189 54 N C 1.191 176.580 175.510 -0.201 0.000 1.042 54 N CA 1.867 54.891 53.050 -0.043 0.000 0.879 54 N CB 0.316 38.866 38.487 0.105 0.000 1.052 54 N HN 0.481 nan 8.380 nan 0.000 0.446 55 V N -2.300 117.516 119.914 -0.164 0.000 2.909 55 V HA 0.676 4.795 4.120 -0.002 0.000 0.362 55 V C 0.497 176.470 176.094 -0.201 0.000 1.356 55 V CA -0.347 61.757 62.300 -0.327 0.000 1.195 55 V CB 0.456 32.349 31.823 0.117 0.000 1.256 55 V HN 0.206 nan 8.190 nan 0.000 0.567 56 G N -0.643 108.029 108.800 -0.214 0.000 3.310 56 G HA2 0.195 4.154 3.960 -0.002 0.000 0.174 56 G HA3 0.195 4.154 3.960 -0.002 0.000 0.174 56 G C 0.978 175.877 174.900 -0.000 0.000 1.097 56 G CA 0.469 45.585 45.100 0.026 0.000 0.795 56 G HN 0.268 nan 8.290 nan 0.000 0.670 57 C N -0.174 119.126 119.300 0.000 0.000 2.376 57 C HA -0.103 4.356 4.460 -0.002 0.000 0.275 57 C C 2.841 177.763 174.990 -0.113 0.000 1.200 57 C CA 2.048 61.045 59.018 -0.035 0.000 1.756 57 C CB -1.099 26.622 27.740 -0.031 0.000 2.050 57 C HN 0.294 nan 8.230 nan 0.000 0.460 58 V N 2.981 122.816 119.914 -0.132 0.000 2.237 58 V HA -0.110 4.009 4.120 -0.002 0.000 0.245 58 V C 0.288 176.266 176.094 -0.193 0.000 1.046 58 V CA 2.867 65.071 62.300 -0.159 0.000 1.007 58 V CB -1.828 29.915 31.823 -0.134 0.000 0.638 58 V HN 0.533 nan 8.190 nan 0.000 0.445 59 P HA -0.174 nan 4.420 nan 0.000 0.219 59 P C 1.623 178.882 177.300 -0.068 0.000 1.150 59 P CA 1.388 64.336 63.100 -0.254 0.000 0.814 59 P CB -0.112 31.259 31.700 -0.548 0.000 0.787 60 K N 1.441 121.859 120.400 0.031 0.000 2.001 60 K HA -0.211 4.108 4.320 -0.002 0.000 0.214 60 K C 2.118 178.603 176.600 -0.191 0.000 1.050 60 K CA 2.057 58.339 56.287 -0.008 0.000 0.934 60 K CB -0.720 31.798 32.500 0.030 0.000 0.718 60 K HN -0.136 nan 8.250 nan 0.000 0.443 61 K N 1.096 121.352 120.400 -0.241 0.000 2.152 61 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 61 K C 2.257 178.716 176.600 -0.234 0.000 1.048 61 K CA 1.203 57.288 56.287 -0.338 0.000 0.933 61 K CB -0.334 31.909 32.500 -0.428 0.000 0.721 61 K HN 0.255 nan 8.250 nan 0.000 0.447 62 L N -0.425 120.686 121.223 -0.187 0.000 2.017 62 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 62 L C 2.459 179.253 176.870 -0.127 0.000 1.073 62 L CA 1.575 56.328 54.840 -0.145 0.000 0.745 62 L CB -0.322 41.645 42.059 -0.154 0.000 0.894 62 L HN 0.238 nan 8.230 nan 0.000 0.432 63 M N -1.389 118.107 119.600 -0.173 0.000 2.254 63 M HA -0.142 4.337 4.480 -0.002 0.000 0.265 63 M C 2.232 178.472 176.300 -0.100 0.000 1.066 63 M CA 1.015 56.198 55.300 -0.196 0.000 1.123 63 M CB -0.256 32.150 32.600 -0.324 0.000 1.388 63 M HN 0.025 nan 8.290 nan 0.000 0.425 64 V N 0.261 120.085 119.914 -0.149 0.000 2.343 64 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 64 V C 2.313 178.375 176.094 -0.054 0.000 1.051 64 V CA 2.355 64.593 62.300 -0.103 0.000 1.036 64 V CB -1.094 30.656 31.823 -0.121 0.000 0.654 64 V HN 0.510 nan 8.190 nan 0.000 0.451 65 T N 0.221 114.733 114.554 -0.071 0.000 2.788 65 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 65 T C 1.913 176.631 174.700 0.030 0.000 1.044 65 T CA 1.491 63.545 62.100 -0.076 0.000 1.139 65 T CB -0.676 68.161 68.868 -0.053 0.000 0.867 65 T HN 0.614 nan 8.240 nan 0.000 0.454 66 G N 1.217 110.128 108.800 0.186 0.000 2.421 66 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.216 66 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.216 66 G C 1.862 176.973 174.900 0.353 0.000 1.171 66 G CA 0.842 46.192 45.100 0.416 0.000 0.775 66 G HN 0.587 nan 8.290 nan 0.000 0.543 67 A N 0.278 123.265 122.820 0.279 0.000 1.902 67 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 67 A C 2.269 179.856 177.584 0.005 0.000 1.181 67 A CA 1.961 54.052 52.037 0.089 0.000 0.623 67 A CB -0.533 18.542 19.000 0.125 0.000 0.818 67 A HN 0.424 nan 8.150 nan 0.000 0.443 68 Q N -1.811 117.963 119.800 -0.043 0.000 2.376 68 Q HA -0.220 4.119 4.340 -0.002 0.000 0.211 68 Q C 1.460 177.359 176.000 -0.168 0.000 0.986 68 Q CA 1.549 57.274 55.803 -0.130 0.000 0.886 68 Q CB -0.299 28.310 28.738 -0.215 0.000 0.927 68 Q HN 0.858 nan 8.270 nan 0.000 0.457 69 Y N -0.660 119.612 120.300 -0.047 0.000 2.421 69 Y HA -0.180 4.369 4.550 -0.002 0.000 0.292 69 Y C 2.094 177.957 175.900 -0.062 0.000 1.136 69 Y CA 0.958 59.022 58.100 -0.061 0.000 1.255 69 Y CB -0.178 38.239 38.460 -0.073 0.000 0.991 69 Y HN 0.203 nan 8.280 nan 0.000 0.552 70 M N 0.183 119.815 119.600 0.053 0.000 2.065 70 M HA -0.292 4.187 4.480 -0.002 0.000 0.259 70 M C 1.178 177.502 176.300 0.040 0.000 1.069 70 M CA 2.393 57.704 55.300 0.018 0.000 1.110 70 M CB -0.224 32.366 32.600 -0.017 0.000 1.328 70 M HN 0.201 nan 8.290 nan 0.000 0.405 71 D N 0.410 120.832 120.400 0.036 0.000 2.104 71 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 71 D C 1.934 178.271 176.300 0.062 0.000 0.994 71 D CA 1.518 55.553 54.000 0.057 0.000 0.830 71 D CB -0.265 40.566 40.800 0.051 0.000 0.959 71 D HN 0.369 nan 8.370 nan 0.000 0.452 72 L N 0.097 121.338 121.223 0.029 0.000 2.141 72 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 72 L C 2.161 179.057 176.870 0.043 0.000 1.094 72 L CA 0.630 55.481 54.840 0.020 0.000 0.763 72 L CB -0.224 41.814 42.059 -0.034 0.000 0.908 72 L HN 0.117 nan 8.230 nan 0.000 0.437 73 I N -0.792 119.816 120.570 0.064 0.000 2.333 73 I HA -0.211 3.958 4.170 -0.002 0.000 0.246 73 I C 2.812 178.976 176.117 0.079 0.000 1.106 73 I CA 0.769 62.102 61.300 0.054 0.000 1.411 73 I CB -0.232 37.795 38.000 0.045 0.000 1.082 73 I HN 0.170 nan 8.210 nan 0.000 0.420 74 R N 1.305 121.854 120.500 0.082 0.000 2.083 74 R HA -0.229 4.110 4.340 -0.002 0.000 0.237 74 R C 2.059 178.439 176.300 0.132 0.000 1.137 74 R CA 1.953 58.111 56.100 0.097 0.000 0.951 74 R CB -0.150 30.203 30.300 0.089 0.000 0.851 74 R HN 0.364 nan 8.270 nan 0.000 0.434 75 E N -0.071 120.218 120.200 0.149 0.000 2.150 75 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 75 E C 1.934 178.721 176.600 0.312 0.000 0.985 75 E CA 1.444 57.974 56.400 0.217 0.000 0.814 75 E CB 0.062 29.889 29.700 0.212 0.000 0.752 75 E HN 0.489 nan 8.360 nan 0.000 0.466 76 S N 0.067 115.915 115.700 0.246 0.000 2.419 76 S HA -0.096 4.373 4.470 -0.002 0.000 0.233 76 S C 2.146 177.029 174.600 0.471 0.000 1.016 76 S CA 0.835 59.238 58.200 0.339 0.000 0.974 76 S CB -0.598 62.660 63.200 0.097 0.000 0.786 76 S HN 0.321 nan 8.310 nan 0.000 0.492 77 G N 2.012 110.994 108.800 0.304 0.000 2.491 77 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.218 77 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.218 77 G C 1.503 176.508 174.900 0.175 0.000 1.180 77 G CA 0.767 46.001 45.100 0.225 0.000 0.774 77 G HN 0.683 nan 8.290 nan 0.000 0.562 78 G N 0.097 108.974 108.800 0.128 0.000 2.475 78 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.220 78 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.220 78 G C 1.445 176.254 174.900 -0.152 0.000 1.125 78 G CA 0.686 45.753 45.100 -0.055 0.000 0.755 78 G HN 0.413 nan 8.290 nan 0.000 0.565 79 F N 0.183 120.207 119.950 0.124 0.000 2.797 79 F HA 0.348 4.873 4.527 -0.003 0.000 0.302 79 F C 2.037 177.844 175.800 0.012 0.000 1.130 79 F CA 0.638 58.708 58.000 0.118 0.000 1.387 79 F CB 0.683 39.823 39.000 0.232 0.000 1.107 79 F HN 0.279 nan 8.300 nan 0.000 0.577 80 G N -1.415 107.456 108.800 0.118 0.000 2.205 80 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.180 80 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.180 80 G C -0.323 174.480 174.900 -0.161 0.000 1.004 80 G CA -0.821 44.228 45.100 -0.084 0.000 0.670 80 G HN 0.226 nan 8.290 nan 0.000 0.496 81 W N 2.491 123.848 121.300 0.096 0.000 2.430 81 W HA 0.619 5.279 4.660 0.000 0.000 0.380 81 W C 0.419 176.971 176.519 0.055 0.000 1.045 81 W CA -0.465 56.922 57.345 0.070 0.000 1.547 81 W CB 0.344 29.848 29.460 0.075 0.000 1.554 81 W HN 0.155 nan 8.180 nan 0.000 0.378 82 E N 4.751 125.054 120.200 0.173 0.000 2.200 82 E HA 0.500 4.849 4.350 -0.002 0.000 0.283 82 E C 0.404 177.082 176.600 0.130 0.000 1.015 82 E CA -0.350 56.122 56.400 0.120 0.000 0.819 82 E CB 0.784 30.515 29.700 0.052 0.000 1.081 82 E HN 0.360 nan 8.360 nan 0.000 0.397 83 M N 0.387 120.054 119.600 0.112 0.000 2.732 83 M HA 0.372 4.851 4.480 -0.002 0.000 0.272 83 M C -1.490 174.851 176.300 0.067 0.000 1.203 83 M CA -0.987 54.368 55.300 0.091 0.000 0.841 83 M CB 1.673 34.336 32.600 0.105 0.000 1.685 83 M HN 0.174 nan 8.290 nan 0.000 0.492 84 D N 1.914 122.345 120.400 0.052 0.000 2.359 84 D HA 0.173 4.812 4.640 -0.002 0.000 0.273 84 D C 0.456 176.781 176.300 0.041 0.000 1.362 84 D CA 0.526 54.551 54.000 0.042 0.000 1.010 84 D CB 0.616 41.436 40.800 0.034 0.000 1.090 84 D HN 0.601 nan 8.370 nan 0.000 0.521 85 R N 2.071 122.597 120.500 0.043 0.000 2.195 85 R HA 0.060 4.399 4.340 -0.002 0.000 0.197 85 R C 0.732 177.053 176.300 0.035 0.000 0.990 85 R CA -0.145 55.980 56.100 0.042 0.000 1.048 85 R CB 0.457 30.788 30.300 0.051 0.000 0.997 85 R HN 0.453 nan 8.270 nan 0.000 0.502 86 E N 0.992 121.212 120.200 0.032 0.000 2.384 86 E HA -0.048 4.301 4.350 -0.002 0.000 0.266 86 E C -0.399 176.217 176.600 0.027 0.000 1.012 86 E CA 0.374 56.791 56.400 0.028 0.000 0.901 86 E CB 0.876 30.592 29.700 0.026 0.000 0.967 86 E HN 0.108 nan 8.360 nan 0.000 0.435 87 S N 2.166 117.882 115.700 0.027 0.000 3.586 87 S HA -0.215 4.254 4.470 -0.002 0.000 0.309 87 S C -0.359 174.258 174.600 0.027 0.000 1.195 87 S CA 0.475 58.691 58.200 0.027 0.000 0.895 87 S CB -1.053 62.162 63.200 0.025 0.000 0.983 87 S HN 0.508 nan 8.310 nan 0.000 0.563 88 L N 2.099 123.338 121.223 0.026 0.000 2.262 88 L HA 0.615 4.954 4.340 -0.002 0.000 0.288 88 L C -0.139 176.742 176.870 0.018 0.000 1.035 88 L CA -0.074 54.780 54.840 0.023 0.000 0.820 88 L CB 0.861 42.933 42.059 0.020 0.000 1.204 88 L HN 0.423 nan 8.230 nan 0.000 0.424 89 C N 4.469 123.783 119.300 0.023 0.000 2.614 89 C HA 0.724 5.183 4.460 -0.002 0.000 0.320 89 C C -1.896 173.110 174.990 0.026 0.000 1.200 89 C CA -0.978 58.054 59.018 0.022 0.000 1.700 89 C CB 1.442 29.209 27.740 0.045 0.000 2.275 89 C HN 0.709 nan 8.230 nan 0.000 0.492 90 P HA 0.225 nan 4.420 nan 0.000 0.278 90 P C -1.145 176.270 177.300 0.192 0.000 1.258 90 P CA -0.297 62.821 63.100 0.031 0.000 0.811 90 P CB 0.531 32.110 31.700 -0.202 0.000 1.063 91 N N 1.138 119.970 118.700 0.219 0.000 2.420 91 N HA -0.001 4.738 4.740 -0.002 0.000 0.249 91 N C 0.883 176.608 175.510 0.357 0.000 1.033 91 N CA -0.458 52.742 53.050 0.250 0.000 0.944 91 N CB -0.010 38.564 38.487 0.145 0.000 1.113 91 N HN 0.579 nan 8.380 nan 0.000 0.502 92 W N 5.633 127.052 121.300 0.199 0.000 2.381 92 W HA -0.096 4.563 4.660 -0.002 0.000 0.301 92 W C 0.765 177.283 176.519 -0.002 0.000 1.205 92 W CA 1.064 58.455 57.345 0.076 0.000 1.285 92 W CB 0.224 29.740 29.460 0.092 0.000 1.133 92 W HN 0.533 nan 8.180 nan 0.000 0.521 93 K N -0.023 120.506 120.400 0.215 0.000 2.063 93 K HA -0.194 4.125 4.320 -0.002 0.000 0.208 93 K C 2.033 178.606 176.600 -0.044 0.000 1.048 93 K CA 2.553 58.899 56.287 0.097 0.000 0.928 93 K CB -1.009 31.590 32.500 0.165 0.000 0.713 93 K HN 0.203 nan 8.250 nan 0.000 0.442 94 T N 0.206 114.751 114.554 -0.014 0.000 2.951 94 T HA -0.078 4.271 4.350 -0.002 0.000 0.268 94 T C 1.928 176.560 174.700 -0.115 0.000 1.073 94 T CA 0.646 62.721 62.100 -0.040 0.000 1.134 94 T CB -0.186 68.681 68.868 -0.001 0.000 0.884 94 T HN 0.103 nan 8.240 nan 0.000 0.479 95 L N 0.696 121.798 121.223 -0.203 0.000 2.005 95 L HA 0.110 4.449 4.340 -0.002 0.000 0.207 95 L C 2.337 178.960 176.870 -0.413 0.000 1.072 95 L CA 1.514 56.154 54.840 -0.334 0.000 0.744 95 L CB -0.597 41.111 42.059 -0.584 0.000 0.895 95 L HN 0.126 nan 8.230 nan 0.000 0.433 96 I N 0.371 120.603 120.570 -0.563 0.000 2.264 96 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 96 I C 2.693 178.683 176.117 -0.213 0.000 1.111 96 I CA 1.398 62.429 61.300 -0.449 0.000 1.382 96 I CB -1.942 35.781 38.000 -0.462 0.000 1.060 96 I HN 0.424 nan 8.210 nan 0.000 0.418 97 A N 1.179 123.911 122.820 -0.147 0.000 1.841 97 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 97 A C 2.605 180.144 177.584 -0.075 0.000 1.199 97 A CA 2.392 54.390 52.037 -0.065 0.000 0.621 97 A CB -1.042 17.935 19.000 -0.038 0.000 0.835 97 A HN 0.402 nan 8.150 nan 0.000 0.445 98 A N -0.568 122.192 122.820 -0.101 0.000 1.940 98 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 98 A C 2.175 179.688 177.584 -0.119 0.000 1.176 98 A CA 2.138 54.118 52.037 -0.095 0.000 0.631 98 A CB -0.459 18.483 19.000 -0.096 0.000 0.814 98 A HN 0.465 nan 8.150 nan 0.000 0.446 99 K N 0.134 120.431 120.400 -0.171 0.000 2.026 99 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 99 K C 1.574 178.052 176.600 -0.205 0.000 1.048 99 K CA 1.744 57.906 56.287 -0.208 0.000 0.929 99 K CB -0.475 31.860 32.500 -0.275 0.000 0.713 99 K HN 0.456 nan 8.250 nan 0.000 0.439 100 N N 1.647 120.256 118.700 -0.152 0.000 2.104 100 N HA -0.189 4.550 4.740 -0.002 0.000 0.190 100 N C 1.791 177.315 175.510 0.024 0.000 1.024 100 N CA 1.122 54.134 53.050 -0.063 0.000 0.853 100 N CB -0.252 38.316 38.487 0.135 0.000 1.008 100 N HN 0.344 nan 8.380 nan 0.000 0.424 101 K N 1.095 121.493 120.400 -0.004 0.000 2.032 101 K HA -0.101 4.218 4.320 -0.002 0.000 0.209 101 K C 1.852 178.439 176.600 -0.021 0.000 1.048 101 K CA 1.182 57.470 56.287 0.002 0.000 0.927 101 K CB -0.055 32.433 32.500 -0.019 0.000 0.712 101 K HN -0.093 nan 8.250 nan 0.000 0.441 102 V N 0.781 120.656 119.914 -0.065 0.000 2.295 102 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 102 V C 2.385 178.430 176.094 -0.080 0.000 1.049 102 V CA 1.639 63.891 62.300 -0.080 0.000 1.024 102 V CB -0.182 31.578 31.823 -0.105 0.000 0.648 102 V HN 0.193 nan 8.190 nan 0.000 0.447 103 V N 0.515 120.353 119.914 -0.127 0.000 2.295 103 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 103 V C 2.399 178.520 176.094 0.045 0.000 1.049 103 V CA 2.313 64.536 62.300 -0.127 0.000 1.024 103 V CB -0.935 30.656 31.823 -0.387 0.000 0.648 103 V HN 0.615 nan 8.190 nan 0.000 0.447 104 N N 0.107 118.895 118.700 0.148 0.000 2.104 104 N HA -0.204 4.535 4.740 -0.002 0.000 0.190 104 N C 2.200 177.755 175.510 0.075 0.000 1.024 104 N CA 1.886 55.055 53.050 0.198 0.000 0.853 104 N CB -0.114 38.489 38.487 0.193 0.000 1.008 104 N HN 0.469 nan 8.380 nan 0.000 0.424 105 S N 0.403 116.119 115.700 0.027 0.000 2.383 105 S HA -0.064 4.405 4.470 -0.002 0.000 0.229 105 S C 2.095 176.671 174.600 -0.040 0.000 1.030 105 S CA 0.875 59.066 58.200 -0.015 0.000 1.002 105 S CB -0.182 62.997 63.200 -0.035 0.000 0.829 105 S HN 0.349 nan 8.310 nan 0.000 0.467 106 I N 1.301 121.850 120.570 -0.035 0.000 2.406 106 I HA -0.104 4.065 4.170 -0.002 0.000 0.249 106 I C 2.217 178.344 176.117 0.018 0.000 1.122 106 I CA 1.062 62.319 61.300 -0.071 0.000 1.431 106 I CB -0.557 37.414 38.000 -0.048 0.000 1.087 106 I HN 0.359 nan 8.210 nan 0.000 0.424 107 N N 0.552 119.312 118.700 0.100 0.000 2.094 107 N HA -0.266 4.473 4.740 -0.002 0.000 0.191 107 N C 1.794 177.355 175.510 0.085 0.000 1.023 107 N CA 1.343 54.474 53.050 0.134 0.000 0.857 107 N CB -0.054 38.498 38.487 0.107 0.000 1.013 107 N HN 0.223 nan 8.380 nan 0.000 0.426 108 E N 0.458 120.677 120.200 0.032 0.000 2.072 108 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 108 E C 1.973 178.566 176.600 -0.011 0.000 0.985 108 E CA 1.210 57.616 56.400 0.011 0.000 0.801 108 E CB -0.114 29.585 29.700 -0.002 0.000 0.750 108 E HN 0.391 nan 8.360 nan 0.000 0.452 109 S N -0.929 114.722 115.700 -0.081 0.000 2.447 109 S HA -0.152 4.317 4.470 -0.002 0.000 0.233 109 S C 1.742 176.232 174.600 -0.184 0.000 1.006 109 S CA 0.727 58.828 58.200 -0.164 0.000 0.957 109 S CB -0.476 62.563 63.200 -0.267 0.000 0.773 109 S HN 0.256 nan 8.310 nan 0.000 0.507 110 Y N 1.962 122.238 120.300 -0.041 0.000 2.420 110 Y HA 0.282 4.831 4.550 -0.002 0.000 0.292 110 Y C 2.408 178.353 175.900 0.075 0.000 1.119 110 Y CA 0.127 58.212 58.100 -0.025 0.000 1.229 110 Y CB -0.214 38.229 38.460 -0.027 0.000 1.026 110 Y HN 0.222 nan 8.280 nan 0.000 0.554 111 K N -0.130 120.381 120.400 0.185 0.000 2.002 111 K HA -0.158 4.161 4.320 -0.002 0.000 0.209 111 K C 2.267 178.974 176.600 0.179 0.000 1.048 111 K CA 1.863 58.242 56.287 0.154 0.000 0.930 111 K CB -0.379 32.160 32.500 0.065 0.000 0.714 111 K HN 0.334 nan 8.250 nan 0.000 0.438 112 S N 1.179 116.941 115.700 0.104 0.000 2.428 112 S HA -0.137 4.332 4.470 -0.002 0.000 0.230 112 S C 2.022 176.681 174.600 0.097 0.000 1.014 112 S CA 0.755 59.005 58.200 0.084 0.000 0.957 112 S CB -0.217 63.004 63.200 0.034 0.000 0.784 112 S HN 0.240 nan 8.310 nan 0.000 0.499 113 M N 0.208 119.858 119.600 0.083 0.000 2.080 113 M HA -0.079 4.400 4.480 -0.002 0.000 0.260 113 M C 1.585 177.940 176.300 0.091 0.000 1.068 113 M CA 1.771 57.109 55.300 0.063 0.000 1.109 113 M CB -0.379 32.213 32.600 -0.014 0.000 1.342 113 M HN 0.369 nan 8.290 nan 0.000 0.405 114 F N 0.492 120.536 119.950 0.157 0.000 2.171 114 F HA -0.097 4.429 4.527 -0.002 0.000 0.300 114 F C 2.678 178.543 175.800 0.109 0.000 1.090 114 F CA 1.576 59.663 58.000 0.146 0.000 1.293 114 F CB -0.954 38.129 39.000 0.138 0.000 1.013 114 F HN 0.257 nan 8.300 nan 0.000 0.486 115 A N -0.349 122.633 122.820 0.270 0.000 1.972 115 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 115 A C 1.714 179.371 177.584 0.121 0.000 1.169 115 A CA 2.066 54.202 52.037 0.165 0.000 0.635 115 A CB -0.639 18.434 19.000 0.122 0.000 0.810 115 A HN 0.281 nan 8.150 nan 0.000 0.446 116 D N -0.868 119.601 120.400 0.115 0.000 2.333 116 D HA 0.069 4.708 4.640 -0.002 0.000 0.208 116 D C 0.054 176.400 176.300 0.076 0.000 0.984 116 D CA 0.748 54.799 54.000 0.085 0.000 0.873 116 D CB -0.028 40.822 40.800 0.082 0.000 0.935 116 D HN 0.248 nan 8.370 nan 0.000 0.521 117 T N 1.277 115.884 114.554 0.088 0.000 2.744 117 T HA 0.309 4.658 4.350 -0.002 0.000 0.291 117 T C 0.065 174.782 174.700 0.029 0.000 0.957 117 T CA -0.506 61.606 62.100 0.020 0.000 1.002 117 T CB 1.616 70.472 68.868 -0.020 0.000 0.919 117 T HN -0.102 nan 8.240 nan 0.000 0.468 118 E N 1.291 121.484 120.200 -0.011 0.000 2.259 118 E HA 0.495 4.844 4.350 -0.002 0.000 0.281 118 E C 1.179 177.774 176.600 -0.009 0.000 1.027 118 E CA 0.232 56.638 56.400 0.009 0.000 0.838 118 E CB 1.002 30.700 29.700 -0.004 0.000 1.066 118 E HN 0.888 nan 8.360 nan 0.000 0.401 119 G N 2.949 111.776 108.800 0.044 0.000 2.397 119 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.211 119 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.211 119 G C 0.068 175.047 174.900 0.132 0.000 1.077 119 G CA -0.565 44.568 45.100 0.054 0.000 0.649 119 G HN 0.434 nan 8.290 nan 0.000 0.511 120 L N 2.391 123.699 121.223 0.141 0.000 2.326 120 L HA 0.607 4.946 4.340 -0.002 0.000 0.278 120 L C 0.451 177.592 176.870 0.451 0.000 1.092 120 L CA 0.220 55.239 54.840 0.298 0.000 0.810 120 L CB 1.528 43.710 42.059 0.205 0.000 1.153 120 L HN 0.600 nan 8.230 nan 0.000 0.439 121 S N 2.679 118.674 115.700 0.491 0.000 2.536 121 S HA 0.499 4.968 4.470 -0.002 0.000 0.271 121 S C -0.987 173.542 174.600 -0.119 0.000 1.134 121 S CA -0.803 57.533 58.200 0.227 0.000 0.897 121 S CB 1.756 65.060 63.200 0.174 0.000 1.094 121 S HN 0.355 nan 8.310 nan 0.000 0.473 122 F N 3.305 122.770 119.950 -0.809 0.000 2.408 122 F HA 0.545 5.071 4.527 -0.001 0.000 0.344 122 F C -0.300 175.098 175.800 -0.669 0.000 1.112 122 F CA -0.516 56.919 58.000 -0.941 0.000 1.096 122 F CB 0.858 39.080 39.000 -1.297 0.000 1.129 122 F HN 0.738 nan 8.300 nan 0.000 0.486 123 H N 7.851 126.299 119.070 -1.036 0.000 2.860 123 H HA 0.239 4.794 4.556 -0.002 0.000 0.312 123 H C -0.652 174.077 175.328 -0.997 0.000 0.995 123 H CA -0.693 54.855 56.048 -0.832 0.000 1.311 123 H CB 1.730 31.232 29.762 -0.434 0.000 1.478 123 H HN 0.683 nan 8.280 nan 0.000 0.508 124 M N 3.546 122.574 119.600 -0.954 0.000 2.120 124 M HA 0.414 4.893 4.480 -0.002 0.000 0.354 124 M C -0.027 176.073 176.300 -0.333 0.000 1.287 124 M CA 0.501 55.400 55.300 -0.667 0.000 1.103 124 M CB 0.260 32.591 32.600 -0.447 0.000 1.623 124 M HN 0.905 nan 8.290 nan 0.000 0.471 125 G N 3.616 112.225 108.800 -0.320 0.000 2.352 125 G HA2 0.164 4.123 3.960 -0.002 0.000 0.283 125 G HA3 0.164 4.123 3.960 -0.002 0.000 0.283 125 G C -1.941 172.724 174.900 -0.391 0.000 1.308 125 G CA -1.034 43.900 45.100 -0.278 0.000 0.892 125 G HN 0.542 nan 8.290 nan 0.000 0.504 126 F N 2.022 121.936 119.950 -0.060 0.000 2.334 126 F HA 0.544 5.070 4.527 -0.002 0.000 0.367 126 F C 1.240 177.003 175.800 -0.061 0.000 1.115 126 F CA 0.200 58.164 58.000 -0.060 0.000 1.116 126 F CB 1.617 40.578 39.000 -0.066 0.000 1.230 126 F HN 0.660 nan 8.300 nan 0.000 0.484 127 G N 2.022 110.856 108.800 0.058 0.000 2.442 127 G HA2 0.546 4.505 3.960 -0.002 0.000 0.249 127 G HA3 0.546 4.505 3.960 -0.002 0.000 0.249 127 G C -0.902 174.019 174.900 0.035 0.000 1.263 127 G CA -0.175 44.935 45.100 0.017 0.000 0.846 127 G HN 0.859 nan 8.290 nan 0.000 0.555 128 A N 1.794 124.621 122.820 0.013 0.000 2.572 128 A HA 0.677 4.996 4.320 -0.002 0.000 0.295 128 A C -0.477 177.105 177.584 -0.003 0.000 1.072 128 A CA -0.708 51.331 52.037 0.003 0.000 0.691 128 A CB 1.139 20.136 19.000 -0.004 0.000 1.291 128 A HN 0.692 nan 8.150 nan 0.000 0.404 129 L N 1.033 122.253 121.223 -0.006 0.000 2.395 129 L HA 0.397 4.736 4.340 -0.002 0.000 0.269 129 L C 1.054 177.924 176.870 -0.001 0.000 1.133 129 L CA -0.197 54.641 54.840 -0.003 0.000 0.812 129 L CB 1.387 43.444 42.059 -0.005 0.000 1.125 129 L HN 1.035 nan 8.230 nan 0.000 0.452 130 Q N 0.729 120.533 119.800 0.007 0.000 2.532 130 Q HA 0.091 4.430 4.340 -0.002 0.000 0.247 130 Q C -0.751 175.259 176.000 0.017 0.000 0.872 130 Q CA 0.639 56.449 55.803 0.011 0.000 0.963 130 Q CB 0.866 29.614 28.738 0.017 0.000 1.159 130 Q HN 0.903 nan 8.270 nan 0.000 0.598 131 D N -2.979 117.436 120.400 0.025 0.000 2.946 131 D HA 0.419 5.058 4.640 -0.002 0.000 0.337 131 D C 0.079 176.389 176.300 0.016 0.000 1.332 131 D CA -0.116 53.902 54.000 0.030 0.000 0.935 131 D CB -0.220 40.613 40.800 0.055 0.000 1.440 131 D HN -0.043 nan 8.370 nan 0.000 0.540 132 A N -1.213 121.614 122.820 0.012 0.000 2.076 132 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 132 A C 1.128 178.519 177.584 -0.321 0.000 1.160 132 A CA 1.424 53.386 52.037 -0.125 0.000 0.653 132 A CB -0.830 18.103 19.000 -0.111 0.000 0.801 132 A HN 0.607 nan 8.150 nan 0.000 0.455 133 H N -2.248 116.827 119.070 0.007 0.000 3.233 133 H HA 0.145 4.700 4.556 -0.002 0.000 0.263 133 H C -0.634 174.707 175.328 0.021 0.000 1.168 133 H CA 0.353 56.407 56.048 0.010 0.000 1.159 133 H CB 0.723 30.482 29.762 -0.005 0.000 1.593 133 H HN 0.299 nan 8.280 nan 0.000 0.580 134 T N 2.480 117.094 114.554 0.100 0.000 2.833 134 T HA 0.340 4.689 4.350 -0.002 0.000 0.297 134 T C 0.054 174.773 174.700 0.031 0.000 1.015 134 T CA -0.385 61.755 62.100 0.066 0.000 0.963 134 T CB 2.274 71.176 68.868 0.057 0.000 0.955 134 T HN -0.133 nan 8.240 nan 0.000 0.449 135 V N 4.075 124.000 119.914 0.017 0.000 2.394 135 V HA 0.452 4.571 4.120 -0.002 0.000 0.282 135 V C -0.001 176.083 176.094 -0.016 0.000 1.031 135 V CA -0.742 61.552 62.300 -0.009 0.000 0.881 135 V CB 1.686 33.488 31.823 -0.035 0.000 0.982 135 V HN 0.656 nan 8.190 nan 0.000 0.451 136 V N 5.793 125.700 119.914 -0.011 0.000 2.334 136 V HA 0.307 4.426 4.120 -0.002 0.000 0.281 136 V C -0.001 176.088 176.094 -0.009 0.000 1.016 136 V CA -0.577 61.719 62.300 -0.007 0.000 0.832 136 V CB 1.752 33.577 31.823 0.003 0.000 0.999 136 V HN 0.636 nan 8.190 nan 0.000 0.439 137 V N 7.187 127.088 119.914 -0.021 0.000 2.427 137 V HA 0.385 4.504 4.120 -0.002 0.000 0.268 137 V C 0.587 176.687 176.094 0.010 0.000 1.046 137 V CA -0.231 62.058 62.300 -0.019 0.000 0.970 137 V CB 0.559 32.348 31.823 -0.058 0.000 1.001 137 V HN 0.785 nan 8.190 nan 0.000 0.476 138 R N 3.375 123.905 120.500 0.050 0.000 2.856 138 R HA 0.434 4.773 4.340 -0.002 0.000 0.258 138 R C 0.926 177.299 176.300 0.121 0.000 1.066 138 R CA -0.925 55.215 56.100 0.067 0.000 1.045 138 R CB 1.604 31.938 30.300 0.056 0.000 1.178 138 R HN 0.728 nan 8.270 nan 0.000 0.499 139 K N -0.561 119.902 120.400 0.105 0.000 2.365 139 K HA 0.083 4.402 4.320 -0.002 0.000 0.197 139 K C 0.810 177.567 176.600 0.261 0.000 1.042 139 K CA 0.411 56.782 56.287 0.140 0.000 0.987 139 K CB 0.415 32.957 32.500 0.070 0.000 0.779 139 K HN 0.257 nan 8.250 nan 0.000 0.484 140 S N -0.181 115.612 115.700 0.155 0.000 2.667 140 S HA 0.191 4.660 4.470 -0.002 0.000 0.292 140 S C 0.229 174.590 174.600 -0.398 0.000 1.126 140 S CA -0.811 57.339 58.200 -0.084 0.000 0.881 140 S CB 1.928 65.071 63.200 -0.095 0.000 1.132 140 S HN 0.223 nan 8.310 nan 0.000 0.492 141 E N 0.459 120.154 120.200 -0.841 0.000 2.208 141 E HA -0.071 4.278 4.350 -0.002 0.000 0.193 141 E C -0.297 176.101 176.600 -0.335 0.000 0.988 141 E CA 0.465 56.459 56.400 -0.677 0.000 0.828 141 E CB -0.037 29.229 29.700 -0.724 0.000 0.763 141 E HN 0.600 nan 8.360 nan 0.000 0.478 142 D N 1.246 121.486 120.400 -0.266 0.000 2.451 142 D HA -0.046 4.593 4.640 -0.002 0.000 0.254 142 D C -2.039 174.150 176.300 -0.185 0.000 1.204 142 D CA -1.475 52.410 54.000 -0.190 0.000 0.896 142 D CB 0.961 41.693 40.800 -0.112 0.000 1.136 142 D HN -0.082 nan 8.370 nan 0.000 0.499 143 P HA 0.008 nan 4.420 nan 0.000 0.263 143 P C 0.011 177.155 177.300 -0.261 0.000 1.386 143 P CA 0.443 63.390 63.100 -0.255 0.000 0.797 143 P CB 0.095 31.622 31.700 -0.289 0.000 1.381 144 H N -2.370 116.680 119.070 -0.034 0.000 2.986 144 H HA 0.174 4.729 4.556 -0.002 0.000 0.267 144 H C 0.985 176.301 175.328 -0.020 0.000 1.072 144 H CA 0.037 56.070 56.048 -0.024 0.000 1.202 144 H CB 0.029 29.776 29.762 -0.025 0.000 1.535 144 H HN 0.151 nan 8.280 nan 0.000 0.522 145 S N 0.998 116.739 115.700 0.068 0.000 2.589 145 S HA 0.015 4.484 4.470 -0.002 0.000 0.265 145 S C 0.117 174.741 174.600 0.040 0.000 1.342 145 S CA -0.747 57.477 58.200 0.040 0.000 1.005 145 S CB 1.127 64.336 63.200 0.015 0.000 0.909 145 S HN 0.013 nan 8.310 nan 0.000 0.555 146 D N 0.894 121.313 120.400 0.032 0.000 2.455 146 D HA 0.163 4.802 4.640 -0.002 0.000 0.241 146 D C -0.190 176.125 176.300 0.026 0.000 1.138 146 D CA -0.040 53.976 54.000 0.027 0.000 0.877 146 D CB 0.583 41.395 40.800 0.020 0.000 1.187 146 D HN 0.381 nan 8.370 nan 0.000 0.451 147 V N 4.332 124.259 119.914 0.022 0.000 2.439 147 V HA 0.005 4.124 4.120 -0.002 0.000 0.271 147 V C 1.618 177.720 176.094 0.013 0.000 1.040 147 V CA -0.047 62.264 62.300 0.018 0.000 1.002 147 V CB 0.628 32.461 31.823 0.017 0.000 1.000 147 V HN 0.457 nan 8.190 nan 0.000 0.477 148 L N 3.401 124.629 121.223 0.009 0.000 2.102 148 L HA 0.211 4.550 4.340 -0.002 0.000 0.202 148 L C 0.983 177.855 176.870 0.005 0.000 1.076 148 L CA 1.161 56.001 54.840 0.001 0.000 0.761 148 L CB 0.137 42.188 42.059 -0.013 0.000 0.921 148 L HN 0.653 nan 8.230 nan 0.000 0.444 149 E N -1.513 118.689 120.200 0.004 0.000 2.433 149 E HA 0.402 4.751 4.350 -0.002 0.000 0.273 149 E C -1.192 175.412 176.600 0.007 0.000 0.950 149 E CA -0.555 55.854 56.400 0.014 0.000 0.796 149 E CB 2.307 32.020 29.700 0.023 0.000 1.330 149 E HN -0.205 nan 8.360 nan 0.000 0.455 150 T N 1.609 116.175 114.554 0.020 0.000 2.985 150 T HA 0.337 4.686 4.350 -0.002 0.000 0.315 150 T C -0.711 174.014 174.700 0.043 0.000 1.001 150 T CA -0.584 61.529 62.100 0.021 0.000 1.016 150 T CB 0.099 68.982 68.868 0.024 0.000 0.993 150 T HN 0.198 nan 8.240 nan 0.000 0.454 151 L N 3.115 124.355 121.223 0.028 0.000 2.255 151 L HA 0.477 4.816 4.340 -0.002 0.000 0.289 151 L C 0.219 177.163 176.870 0.122 0.000 1.046 151 L CA -0.905 53.986 54.840 0.084 0.000 0.816 151 L CB 0.546 42.551 42.059 -0.091 0.000 1.197 151 L HN 0.523 nan 8.230 nan 0.000 0.427 152 D N 2.317 122.815 120.400 0.163 0.000 2.317 152 D HA 0.318 4.957 4.640 -0.002 0.000 0.252 152 D C -0.295 176.123 176.300 0.197 0.000 1.174 152 D CA 0.179 54.260 54.000 0.135 0.000 0.866 152 D CB 1.213 42.054 40.800 0.068 0.000 1.127 152 D HN 0.471 nan 8.370 nan 0.000 0.467 153 T N 2.327 116.998 114.554 0.195 0.000 2.883 153 T HA 0.231 4.580 4.350 -0.002 0.000 0.301 153 T C 0.613 175.456 174.700 0.238 0.000 1.158 153 T CA -0.609 61.624 62.100 0.222 0.000 1.007 153 T CB 1.512 70.499 68.868 0.198 0.000 1.186 153 T HN 0.314 nan 8.240 nan 0.000 0.499 154 E N 1.273 121.594 120.200 0.202 0.000 2.033 154 E HA 0.069 4.418 4.350 -0.002 0.000 0.189 154 E C -0.418 176.061 176.600 -0.202 0.000 0.979 154 E CA 1.285 57.723 56.400 0.063 0.000 0.802 154 E CB 0.131 29.882 29.700 0.084 0.000 0.763 154 E HN 0.631 nan 8.360 nan 0.000 0.449 155 Y N -0.545 119.884 120.300 0.216 0.000 2.409 155 Y HA 0.439 4.988 4.550 -0.002 0.000 0.343 155 Y C 0.004 176.010 175.900 0.177 0.000 0.973 155 Y CA -0.643 57.580 58.100 0.205 0.000 1.064 155 Y CB 1.639 40.285 38.460 0.309 0.000 1.207 155 Y HN -0.182 nan 8.280 nan 0.000 0.452 156 I N 4.508 125.244 120.570 0.277 0.000 2.378 156 I HA 0.305 4.474 4.170 -0.002 0.000 0.291 156 I C -1.248 174.963 176.117 0.157 0.000 0.992 156 I CA -0.811 60.588 61.300 0.165 0.000 1.154 156 I CB 1.595 39.638 38.000 0.072 0.000 1.315 156 I HN 0.334 nan 8.210 nan 0.000 0.448 157 L N 8.523 129.791 121.223 0.075 0.000 2.319 157 L HA 0.579 4.918 4.340 -0.002 0.000 0.281 157 L C -0.726 176.120 176.870 -0.039 0.000 1.005 157 L CA -0.111 54.692 54.840 -0.061 0.000 0.828 157 L CB 1.133 43.045 42.059 -0.244 0.000 1.227 157 L HN 0.398 nan 8.230 nan 0.000 0.415 158 I N 5.612 126.162 120.570 -0.033 0.000 2.325 158 I HA 0.548 4.717 4.170 -0.002 0.000 0.291 158 I C 0.515 176.619 176.117 -0.021 0.000 1.019 158 I CA 0.071 61.362 61.300 -0.015 0.000 1.302 158 I CB 1.459 39.457 38.000 -0.002 0.000 1.401 158 I HN 0.817 nan 8.210 nan 0.000 0.485 159 A N 3.407 126.224 122.820 -0.004 0.000 3.106 159 A HA 0.224 4.543 4.320 -0.002 0.000 0.227 159 A C 0.784 178.384 177.584 0.026 0.000 0.920 159 A CA -0.271 51.770 52.037 0.007 0.000 1.088 159 A CB -0.359 18.641 19.000 0.001 0.000 1.233 159 A HN 0.722 nan 8.150 nan 0.000 0.503 160 T N -3.236 111.337 114.554 0.030 0.000 3.129 160 T HA 0.443 4.792 4.350 -0.002 0.000 0.251 160 T C 1.411 176.151 174.700 0.066 0.000 1.117 160 T CA 1.141 63.267 62.100 0.043 0.000 1.034 160 T CB -0.140 68.748 68.868 0.033 0.000 0.968 160 T HN 2.041 nan 8.240 nan 0.000 0.526 161 G N 1.890 110.729 108.800 0.066 0.000 2.547 161 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.271 161 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.271 161 G C -0.040 174.928 174.900 0.114 0.000 1.209 161 G CA 0.156 45.309 45.100 0.088 0.000 0.959 161 G HN 1.563 nan 8.290 nan 0.000 0.563 162 S N -1.339 114.456 115.700 0.158 0.000 2.661 162 S HA 0.770 5.239 4.470 -0.002 0.000 0.285 162 S C -0.974 173.828 174.600 0.336 0.000 1.138 162 S CA -0.020 58.298 58.200 0.198 0.000 0.855 162 S CB 2.718 66.000 63.200 0.137 0.000 1.136 162 S HN 1.531 nan 8.310 nan 0.000 0.484 163 W N 1.060 122.386 121.300 0.043 0.000 3.138 163 W HA 0.422 5.081 4.660 -0.002 0.000 0.331 163 W C -3.315 173.221 176.519 0.029 0.000 1.166 163 W CA -2.462 54.908 57.345 0.042 0.000 1.212 163 W CB 1.963 31.453 29.460 0.050 0.000 1.399 163 W HN 0.468 nan 8.180 nan 0.000 0.514 164 P HA -0.006 nan 4.420 nan 0.000 0.264 164 P C -0.020 177.190 177.300 -0.149 0.000 1.193 164 P CA 0.803 63.720 63.100 -0.306 0.000 0.763 164 P CB 0.577 31.983 31.700 -0.490 0.000 0.810 165 T N 2.214 116.742 114.554 -0.044 0.000 2.856 165 T HA 0.414 4.763 4.350 -0.002 0.000 0.292 165 T C 0.367 175.060 174.700 -0.012 0.000 0.980 165 T CA -0.859 61.248 62.100 0.012 0.000 1.091 165 T CB 0.776 69.666 68.868 0.038 0.000 0.936 165 T HN 0.108 nan 8.240 nan 0.000 0.503 166 R N 1.266 121.772 120.500 0.011 0.000 2.541 166 R HA 0.640 4.979 4.340 -0.002 0.000 0.254 166 R C -0.055 176.257 176.300 0.020 0.000 1.130 166 R CA -1.039 55.065 56.100 0.006 0.000 1.152 166 R CB 0.831 31.142 30.300 0.019 0.000 1.222 166 R HN 0.885 nan 8.270 nan 0.000 0.579 167 L N -2.479 118.756 121.223 0.019 0.000 2.385 167 L HA 0.562 4.901 4.340 -0.002 0.000 0.273 167 L C 0.899 177.786 176.870 0.028 0.000 0.990 167 L CA -0.545 54.310 54.840 0.026 0.000 0.821 167 L CB 2.148 44.222 42.059 0.025 0.000 1.279 167 L HN 0.649 nan 8.230 nan 0.000 0.412 168 G N 2.865 111.683 108.800 0.030 0.000 2.601 168 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.214 168 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.214 168 G C 0.623 175.542 174.900 0.032 0.000 1.132 168 G CA 0.214 45.332 45.100 0.030 0.000 0.761 168 G HN 0.426 nan 8.290 nan 0.000 0.550 169 V N 2.413 122.347 119.914 0.033 0.000 2.788 169 V HA 0.087 4.206 4.120 -0.002 0.000 0.307 169 V C -1.352 174.773 176.094 0.051 0.000 1.069 169 V CA -1.195 61.127 62.300 0.036 0.000 1.173 169 V CB 1.209 33.050 31.823 0.031 0.000 0.925 169 V HN 0.180 nan 8.190 nan 0.000 0.492 170 P HA 0.147 nan 4.420 nan 0.000 0.263 170 P C 0.655 178.028 177.300 0.120 0.000 1.195 170 P CA 1.117 64.264 63.100 0.079 0.000 0.762 170 P CB 0.527 32.265 31.700 0.063 0.000 0.799 171 G N 3.333 112.247 108.800 0.191 0.000 2.157 171 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.239 171 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.239 171 G C 0.796 175.875 174.900 0.299 0.000 0.982 171 G CA 0.429 45.750 45.100 0.369 0.000 0.650 171 G HN 0.542 nan 8.290 nan 0.000 0.527 172 D N 1.199 121.685 120.400 0.144 0.000 2.149 172 D HA -0.178 4.461 4.640 -0.002 0.000 0.194 172 D C 2.185 178.522 176.300 0.062 0.000 1.001 172 D CA 1.875 55.923 54.000 0.081 0.000 0.849 172 D CB 0.040 40.868 40.800 0.048 0.000 0.939 172 D HN 0.541 nan 8.370 nan 0.000 0.449 173 E N -0.282 119.927 120.200 0.015 0.000 2.512 173 E HA -0.120 4.229 4.350 -0.002 0.000 0.195 173 E C 0.991 177.490 176.600 -0.168 0.000 1.083 173 E CA 0.218 56.569 56.400 -0.082 0.000 0.873 173 E CB -0.824 28.797 29.700 -0.131 0.000 0.897 173 E HN 0.450 nan 8.360 nan 0.000 0.514 174 F N 0.585 120.534 119.950 -0.002 0.000 2.743 174 F HA 0.124 4.650 4.527 -0.002 0.000 0.297 174 F C 1.071 176.857 175.800 -0.023 0.000 1.131 174 F CA -0.118 57.878 58.000 -0.007 0.000 1.426 174 F CB 0.277 39.272 39.000 -0.009 0.000 1.116 174 F HN -0.019 nan 8.300 nan 0.000 0.583 175 C N 1.370 120.740 119.300 0.116 0.000 2.382 175 C HA 0.570 5.029 4.460 -0.002 0.000 0.363 175 C C 0.767 175.751 174.990 -0.010 0.000 1.213 175 C CA -1.420 57.616 59.018 0.030 0.000 2.363 175 C CB 0.349 28.087 27.740 -0.003 0.000 2.397 175 C HN 0.275 nan 8.230 nan 0.000 0.573 176 I N 0.619 121.161 120.570 -0.047 0.000 3.062 176 I HA 0.793 4.962 4.170 -0.002 0.000 0.318 176 I C 0.373 176.411 176.117 -0.131 0.000 1.026 176 I CA -0.112 61.146 61.300 -0.069 0.000 1.096 176 I CB 1.356 39.322 38.000 -0.056 0.000 1.348 176 I HN 0.744 nan 8.210 nan 0.000 0.543 177 T N -1.622 112.819 114.554 -0.188 0.000 2.762 177 T HA 0.294 4.643 4.350 -0.002 0.000 0.272 177 T C 0.990 175.474 174.700 -0.360 0.000 0.982 177 T CA -0.036 61.902 62.100 -0.271 0.000 1.013 177 T CB 0.991 69.662 68.868 -0.327 0.000 1.309 177 T HN 0.774 nan 8.240 nan 0.000 0.572 178 S N 0.739 116.178 115.700 -0.435 0.000 2.399 178 S HA -0.173 4.296 4.470 -0.002 0.000 0.231 178 S C 1.635 176.045 174.600 -0.316 0.000 1.022 178 S CA 1.055 58.907 58.200 -0.580 0.000 0.983 178 S CB -0.960 61.998 63.200 -0.403 0.000 0.803 178 S HN 0.632 nan 8.310 nan 0.000 0.480 179 N N 2.330 120.826 118.700 -0.340 0.000 2.013 179 N HA -0.085 4.654 4.740 -0.002 0.000 0.195 179 N C 1.690 177.115 175.510 -0.141 0.000 1.051 179 N CA 1.910 54.681 53.050 -0.465 0.000 0.851 179 N CB -0.721 36.894 38.487 -1.454 0.000 1.044 179 N HN 0.536 nan 8.380 nan 0.000 0.422 180 E N 0.672 120.775 120.200 -0.162 0.000 2.268 180 E HA 0.037 4.386 4.350 -0.002 0.000 0.195 180 E C 1.791 178.545 176.600 0.257 0.000 0.995 180 E CA 0.755 57.303 56.400 0.247 0.000 0.836 180 E CB -0.244 29.558 29.700 0.169 0.000 0.763 180 E HN 0.380 nan 8.360 nan 0.000 0.491 181 A N 0.196 123.048 122.820 0.054 0.000 1.933 181 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 181 A C 1.612 179.294 177.584 0.164 0.000 1.175 181 A CA 1.058 53.137 52.037 0.071 0.000 0.628 181 A CB -0.680 18.162 19.000 -0.263 0.000 0.814 181 A HN 0.253 nan 8.150 nan 0.000 0.444 182 F N -2.233 117.809 119.950 0.153 0.000 2.604 182 F HA -0.005 4.521 4.527 -0.002 0.000 0.298 182 F C 0.846 176.420 175.800 -0.376 0.000 1.131 182 F CA 0.852 58.758 58.000 -0.155 0.000 1.457 182 F CB -0.209 38.557 39.000 -0.390 0.000 1.095 182 F HN 0.324 nan 8.300 nan 0.000 0.574 183 Y N -0.952 119.611 120.300 0.438 0.000 2.719 183 Y HA 0.329 4.879 4.550 -0.001 0.000 0.251 183 Y C 0.185 176.296 175.900 0.352 0.000 1.159 183 Y CA -0.933 57.388 58.100 0.368 0.000 1.166 183 Y CB -0.260 38.415 38.460 0.358 0.000 1.219 183 Y HN -0.261 nan 8.280 nan 0.000 0.551 184 L N 2.427 123.957 121.223 0.512 0.000 2.453 184 L HA 0.043 4.382 4.340 -0.002 0.000 0.272 184 L C 1.705 178.856 176.870 0.468 0.000 1.182 184 L CA -0.095 54.980 54.840 0.392 0.000 0.858 184 L CB 0.843 43.044 42.059 0.238 0.000 1.120 184 L HN 0.337 nan 8.230 nan 0.000 0.474 185 E N 1.959 122.327 120.200 0.280 0.000 2.072 185 E HA -0.083 4.266 4.350 -0.002 0.000 0.191 185 E C -0.231 176.519 176.600 0.250 0.000 0.985 185 E CA 1.037 57.595 56.400 0.265 0.000 0.801 185 E CB -0.031 29.767 29.700 0.162 0.000 0.750 185 E HN 0.582 nan 8.360 nan 0.000 0.452 186 D N 0.233 120.640 120.400 0.011 0.000 2.419 186 D HA 0.494 5.133 4.640 -0.002 0.000 0.234 186 D C -0.915 174.946 176.300 -0.731 0.000 1.014 186 D CA -0.628 53.254 54.000 -0.197 0.000 0.919 186 D CB 1.949 42.696 40.800 -0.089 0.000 1.366 186 D HN 0.200 nan 8.370 nan 0.000 0.490 187 A N 2.039 124.327 122.820 -0.886 0.000 2.409 187 A HA 0.423 4.742 4.320 -0.002 0.000 0.262 187 A C -2.102 175.241 177.584 -0.401 0.000 1.113 187 A CA -0.883 50.627 52.037 -0.879 0.000 0.790 187 A CB -0.155 18.630 19.000 -0.358 0.000 1.046 187 A HN 0.284 nan 8.150 nan 0.000 0.496 188 P HA 0.115 nan 4.420 nan 0.000 0.275 188 P C 0.236 177.411 177.300 -0.208 0.000 1.227 188 P CA -0.271 62.654 63.100 -0.291 0.000 0.781 188 P CB 1.204 32.666 31.700 -0.397 0.000 0.906 189 K N 3.021 123.315 120.400 -0.177 0.000 2.044 189 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 189 K C 0.310 176.717 176.600 -0.322 0.000 1.049 189 K CA 0.849 57.038 56.287 -0.164 0.000 0.945 189 K CB 0.204 32.640 32.500 -0.107 0.000 0.724 189 K HN 0.419 nan 8.250 nan 0.000 0.440 190 R N 1.043 121.321 120.500 -0.370 0.000 2.272 190 R HA 0.269 4.608 4.340 -0.002 0.000 0.323 190 R C -0.956 175.203 176.300 -0.235 0.000 1.002 190 R CA -0.494 55.260 56.100 -0.577 0.000 0.900 190 R CB 1.305 31.328 30.300 -0.462 0.000 1.151 190 R HN 0.020 nan 8.270 nan 0.000 0.507 191 M N 3.668 123.115 119.600 -0.255 0.000 2.336 191 M HA 0.401 4.880 4.480 -0.002 0.000 0.342 191 M C -1.706 174.397 176.300 -0.328 0.000 1.128 191 M CA -1.358 53.771 55.300 -0.285 0.000 1.016 191 M CB 1.505 33.880 32.600 -0.375 0.000 1.665 191 M HN 0.544 nan 8.290 nan 0.000 0.445 192 L N 5.791 126.677 121.223 -0.562 0.000 2.325 192 L HA 0.625 4.964 4.340 -0.002 0.000 0.281 192 L C -1.708 174.957 176.870 -0.341 0.000 1.004 192 L CA -0.040 54.391 54.840 -0.682 0.000 0.823 192 L CB 1.290 42.590 42.059 -1.265 0.000 1.236 192 L HN 0.847 nan 8.230 nan 0.000 0.415 193 C N 5.060 124.251 119.300 -0.181 0.000 2.251 193 C HA 0.568 5.027 4.460 -0.002 0.000 0.323 193 C C 0.153 175.123 174.990 -0.035 0.000 1.241 193 C CA -1.145 57.829 59.018 -0.074 0.000 1.601 193 C CB 0.385 28.144 27.740 0.031 0.000 2.251 193 C HN 0.547 nan 8.230 nan 0.000 0.488 194 V N 4.440 124.334 119.914 -0.034 0.000 2.432 194 V HA 0.804 4.923 4.120 -0.002 0.000 0.271 194 V C 0.783 176.908 176.094 0.052 0.000 1.046 194 V CA 1.103 63.416 62.300 0.021 0.000 0.945 194 V CB 0.428 32.255 31.823 0.008 0.000 0.992 194 V HN 1.328 nan 8.190 nan 0.000 0.471 195 G N 3.761 112.627 108.800 0.110 0.000 2.440 195 G HA2 0.360 4.319 3.960 -0.002 0.000 0.684 195 G HA3 0.360 4.319 3.960 -0.002 0.000 0.684 195 G C -0.078 174.877 174.900 0.092 0.000 1.309 195 G CA -0.400 44.788 45.100 0.146 0.000 0.931 195 G HN 1.234 nan 8.290 nan 0.000 0.612 196 G N -0.380 108.406 108.800 -0.024 0.000 4.864 196 G HA2 0.744 4.703 3.960 -0.002 0.000 0.280 196 G HA3 0.744 4.703 3.960 -0.002 0.000 0.280 196 G C 0.411 175.152 174.900 -0.265 0.000 1.239 196 G CA 1.040 45.935 45.100 -0.342 0.000 0.951 196 G HN 1.500 nan 8.290 nan 0.000 0.583 197 G N -0.942 107.813 108.800 -0.076 0.000 2.932 197 G HA2 0.458 4.417 3.960 -0.002 0.000 0.283 197 G HA3 0.458 4.417 3.960 -0.002 0.000 0.283 197 G C 0.550 175.477 174.900 0.045 0.000 1.336 197 G CA -0.798 44.304 45.100 0.003 0.000 1.056 197 G HN 0.059 nan 8.290 nan 0.000 0.522 198 Y N -0.351 119.989 120.300 0.066 0.000 1.997 198 Y HA -0.301 4.248 4.550 -0.002 0.000 0.265 198 Y C 2.850 178.809 175.900 0.098 0.000 1.193 198 Y CA 2.237 60.380 58.100 0.073 0.000 1.106 198 Y CB -0.406 38.130 38.460 0.126 0.000 0.940 198 Y HN 0.314 nan 8.280 nan 0.000 0.494 199 I N -0.704 120.061 120.570 0.325 0.000 2.142 199 I HA -0.365 3.804 4.170 -0.002 0.000 0.240 199 I C 2.653 178.942 176.117 0.287 0.000 1.078 199 I CA 1.147 62.640 61.300 0.322 0.000 1.343 199 I CB -0.818 37.304 38.000 0.203 0.000 1.046 199 I HN 0.271 nan 8.210 nan 0.000 0.405 200 A N 0.525 123.439 122.820 0.158 0.000 1.884 200 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 200 A C 2.436 180.094 177.584 0.123 0.000 1.197 200 A CA 2.504 54.608 52.037 0.112 0.000 0.637 200 A CB -1.169 17.861 19.000 0.051 0.000 0.827 200 A HN 0.267 nan 8.150 nan 0.000 0.450 201 V N -0.310 119.646 119.914 0.070 0.000 2.283 201 V HA -0.242 3.877 4.120 -0.002 0.000 0.243 201 V C 2.416 178.544 176.094 0.057 0.000 1.039 201 V CA 2.233 64.546 62.300 0.023 0.000 1.016 201 V CB -0.966 30.811 31.823 -0.076 0.000 0.650 201 V HN 0.653 nan 8.190 nan 0.000 0.449 202 E N -0.406 119.844 120.200 0.083 0.000 2.058 202 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 202 E C 2.069 178.639 176.600 -0.051 0.000 0.997 202 E CA 1.734 58.153 56.400 0.031 0.000 0.801 202 E CB -0.253 29.483 29.700 0.059 0.000 0.746 202 E HN 0.581 nan 8.360 nan 0.000 0.450 203 F N 0.621 120.559 119.950 -0.020 0.000 2.259 203 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 203 F C 2.352 178.169 175.800 0.029 0.000 1.088 203 F CA 0.838 58.783 58.000 -0.092 0.000 1.358 203 F CB -0.275 38.698 39.000 -0.045 0.000 1.040 203 F HN 0.002 nan 8.300 nan 0.000 0.505 204 A N 0.273 123.256 122.820 0.271 0.000 1.883 204 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 204 A C 2.573 180.254 177.584 0.161 0.000 1.186 204 A CA 1.926 54.105 52.037 0.236 0.000 0.624 204 A CB -1.636 17.449 19.000 0.141 0.000 0.822 204 A HN 0.401 nan 8.150 nan 0.000 0.444 205 G N -0.161 108.684 108.800 0.076 0.000 2.442 205 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.219 205 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.219 205 G C 1.520 176.439 174.900 0.032 0.000 1.141 205 G CA 1.161 46.285 45.100 0.040 0.000 0.763 205 G HN 0.499 nan 8.290 nan 0.000 0.554 206 I N -0.253 120.283 120.570 -0.057 0.000 2.090 206 I HA -0.115 4.054 4.170 -0.002 0.000 0.236 206 I C 2.470 178.630 176.117 0.073 0.000 1.064 206 I CA 1.029 62.267 61.300 -0.103 0.000 1.324 206 I CB -0.340 37.376 38.000 -0.473 0.000 1.044 206 I HN 0.059 nan 8.210 nan 0.000 0.399 207 F N 0.771 120.839 119.950 0.196 0.000 2.126 207 F HA -0.229 4.297 4.527 -0.002 0.000 0.299 207 F C 2.357 178.239 175.800 0.137 0.000 1.096 207 F CA 1.511 59.613 58.000 0.169 0.000 1.255 207 F CB -1.152 37.895 39.000 0.078 0.000 0.997 207 F HN 0.189 nan 8.300 nan 0.000 0.479 208 N N 0.188 119.054 118.700 0.277 0.000 2.289 208 N HA -0.136 4.603 4.740 -0.002 0.000 0.184 208 N C 2.101 177.688 175.510 0.128 0.000 1.016 208 N CA 0.929 54.082 53.050 0.172 0.000 0.872 208 N CB -0.271 38.292 38.487 0.128 0.000 0.973 208 N HN 0.375 nan 8.380 nan 0.000 0.433 209 G N -1.136 107.745 108.800 0.135 0.000 2.426 209 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.214 209 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.214 209 G C 0.756 175.617 174.900 -0.066 0.000 1.156 209 G CA 0.322 45.438 45.100 0.027 0.000 0.802 209 G HN 0.348 nan 8.290 nan 0.000 0.534 210 Y N 1.379 121.785 120.300 0.177 0.000 2.458 210 Y HA 0.230 4.779 4.550 -0.001 0.000 0.256 210 Y C 1.244 177.253 175.900 0.182 0.000 1.159 210 Y CA -0.563 57.679 58.100 0.238 0.000 1.261 210 Y CB 0.282 39.010 38.460 0.447 0.000 1.119 210 Y HN 0.106 nan 8.280 nan 0.000 0.524 211 K N 2.017 122.548 120.400 0.219 0.000 2.489 211 K HA 0.077 4.396 4.320 -0.002 0.000 0.278 211 K C -2.662 173.993 176.600 0.091 0.000 1.000 211 K CA -1.255 55.105 56.287 0.122 0.000 1.012 211 K CB -0.001 32.555 32.500 0.094 0.000 0.903 211 K HN -0.019 nan 8.250 nan 0.000 0.485 212 P HA 0.035 nan 4.420 nan 0.000 0.297 212 P C -0.246 177.083 177.300 0.048 0.000 1.303 212 P CA -0.815 62.317 63.100 0.055 0.000 0.753 212 P CB 0.389 32.110 31.700 0.034 0.000 1.281 213 C N -0.528 118.799 119.300 0.044 0.000 2.596 213 C HA 0.317 4.776 4.460 -0.002 0.000 0.414 213 C C 1.945 176.967 174.990 0.053 0.000 1.396 213 C CA 1.841 60.886 59.018 0.045 0.000 1.698 213 C CB -1.392 26.371 27.740 0.038 0.000 2.572 213 C HN 0.949 nan 8.230 nan 0.000 0.604 214 G N 3.393 112.232 108.800 0.065 0.000 2.166 214 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.260 214 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.260 214 G C 0.460 175.450 174.900 0.150 0.000 0.986 214 G CA 0.317 45.473 45.100 0.093 0.000 0.683 214 G HN 1.298 nan 8.290 nan 0.000 0.527 215 G N -0.588 108.279 108.800 0.110 0.000 2.606 215 G HA2 0.704 4.663 3.960 -0.002 0.000 0.252 215 G HA3 0.704 4.663 3.960 -0.002 0.000 0.252 215 G C -0.366 174.647 174.900 0.188 0.000 1.206 215 G CA 0.011 45.159 45.100 0.079 0.000 0.861 215 G HN 1.531 nan 8.290 nan 0.000 0.561 216 Y N -2.238 118.090 120.300 0.047 0.000 2.552 216 Y HA 0.622 5.171 4.550 -0.002 0.000 0.337 216 Y C -1.092 174.856 175.900 0.080 0.000 1.094 216 Y CA -1.630 56.506 58.100 0.060 0.000 1.028 216 Y CB 1.173 39.665 38.460 0.053 0.000 1.321 216 Y HN 0.426 nan 8.280 nan 0.000 0.456 217 V N 3.056 123.093 119.914 0.205 0.000 2.448 217 V HA 0.415 4.534 4.120 -0.002 0.000 0.295 217 V C -1.030 175.173 176.094 0.182 0.000 1.025 217 V CA -0.530 61.847 62.300 0.128 0.000 0.859 217 V CB 1.501 33.400 31.823 0.127 0.000 0.988 217 V HN 0.776 nan 8.190 nan 0.000 0.431 218 D N 3.615 124.098 120.400 0.139 0.000 2.185 218 D HA 0.572 5.211 4.640 -0.002 0.000 0.247 218 D C -0.682 175.625 176.300 0.012 0.000 1.027 218 D CA -0.161 53.908 54.000 0.115 0.000 0.861 218 D CB 2.583 43.505 40.800 0.203 0.000 1.202 218 D HN 0.430 nan 8.370 nan 0.000 0.453 219 L N 2.903 124.144 121.223 0.030 0.000 2.377 219 L HA 0.381 4.720 4.340 -0.002 0.000 0.270 219 L C -0.820 176.073 176.870 0.039 0.000 0.991 219 L CA -0.621 54.235 54.840 0.027 0.000 0.851 219 L CB 0.370 42.451 42.059 0.037 0.000 1.218 219 L HN 0.582 nan 8.230 nan 0.000 0.420 220 C N 2.799 122.130 119.300 0.051 0.000 2.329 220 C HA 0.657 5.116 4.460 -0.002 0.000 0.329 220 C C -0.532 174.554 174.990 0.160 0.000 1.275 220 C CA -0.899 58.164 59.018 0.074 0.000 1.726 220 C CB 0.520 28.296 27.740 0.060 0.000 2.291 220 C HN 0.757 nan 8.230 nan 0.000 0.514 221 Y N 2.512 122.814 120.300 0.003 0.000 2.446 221 Y HA 0.498 5.048 4.550 -0.002 0.000 0.345 221 Y C 1.233 177.142 175.900 0.016 0.000 0.984 221 Y CA -1.337 56.770 58.100 0.012 0.000 1.058 221 Y CB 1.236 39.699 38.460 0.005 0.000 1.220 221 Y HN 0.914 nan 8.280 nan 0.000 0.455 222 R N 2.605 122.849 120.500 -0.427 0.000 2.080 222 R HA -0.039 4.300 4.340 -0.002 0.000 0.236 222 R C 0.973 176.859 176.300 -0.690 0.000 1.137 222 R CA 1.731 57.558 56.100 -0.454 0.000 0.943 222 R CB -0.630 29.518 30.300 -0.253 0.000 0.846 222 R HN 0.973 nan 8.270 nan 0.000 0.431 223 G N -0.694 107.256 108.800 -1.417 0.000 2.531 223 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.253 223 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.253 223 G C -0.346 174.292 174.900 -0.438 0.000 1.439 223 G CA 0.271 44.913 45.100 -0.762 0.000 1.056 223 G HN 0.457 nan 8.290 nan 0.000 0.555 224 D N -1.819 118.546 120.400 -0.057 0.000 2.433 224 D HA 0.199 4.838 4.640 -0.002 0.000 0.211 224 D C 0.373 176.773 176.300 0.167 0.000 1.114 224 D CA -0.065 53.968 54.000 0.055 0.000 0.837 224 D CB 0.728 41.536 40.800 0.013 0.000 0.984 224 D HN 0.141 nan 8.370 nan 0.000 0.505 225 L N 2.025 123.432 121.223 0.306 0.000 2.482 225 L HA 0.378 4.717 4.340 -0.002 0.000 0.269 225 L C -0.442 176.490 176.870 0.105 0.000 0.967 225 L CA -1.170 53.783 54.840 0.188 0.000 0.851 225 L CB 1.927 44.041 42.059 0.093 0.000 1.242 225 L HN -0.010 nan 8.230 nan 0.000 0.404 226 I N 2.131 122.640 120.570 -0.102 0.000 3.045 226 I HA 0.088 4.257 4.170 -0.002 0.000 0.288 226 I C 0.490 176.424 176.117 -0.306 0.000 1.238 226 I CA -0.290 60.738 61.300 -0.453 0.000 1.396 226 I CB 0.267 38.083 38.000 -0.307 0.000 1.355 226 I HN 0.712 nan 8.210 nan 0.000 0.601 227 L N 1.616 122.631 121.223 -0.348 0.000 3.632 227 L HA -0.181 4.158 4.340 -0.002 0.000 0.510 227 L C 0.528 177.443 176.870 0.075 0.000 1.299 227 L CA 0.430 55.195 54.840 -0.126 0.000 0.829 227 L CB -1.399 40.491 42.059 -0.281 0.000 1.559 227 L HN 0.742 nan 8.230 nan 0.000 0.857 228 R N 0.732 121.236 120.500 0.006 0.000 2.489 228 R HA 0.338 4.677 4.340 -0.002 0.000 0.287 228 R C 1.337 177.661 176.300 0.040 0.000 1.053 228 R CA 1.270 57.404 56.100 0.058 0.000 1.036 228 R CB 0.546 30.901 30.300 0.092 0.000 0.966 228 R HN 0.572 nan 8.270 nan 0.000 0.432 229 G N 3.209 112.002 108.800 -0.012 0.000 2.316 229 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.203 229 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.203 229 G C -0.203 174.528 174.900 -0.283 0.000 0.999 229 G CA -0.577 44.429 45.100 -0.157 0.000 0.649 229 G HN 0.490 nan 8.290 nan 0.000 0.489 230 F N 1.988 121.889 119.950 -0.082 0.000 2.380 230 F HA 0.495 5.021 4.527 -0.002 0.000 0.321 230 F C 0.867 176.581 175.800 -0.144 0.000 1.103 230 F CA -0.482 57.460 58.000 -0.096 0.000 1.067 230 F CB 0.629 39.552 39.000 -0.127 0.000 1.265 230 F HN 0.004 nan 8.300 nan 0.000 0.517 231 D N 1.190 121.574 120.400 -0.027 0.000 2.570 231 D HA -0.100 4.539 4.640 -0.002 0.000 0.243 231 D C 1.237 177.494 176.300 -0.070 0.000 1.171 231 D CA 0.486 54.354 54.000 -0.220 0.000 0.879 231 D CB 1.014 41.560 40.800 -0.422 0.000 1.143 231 D HN 0.768 nan 8.370 nan 0.000 0.511 232 T N 1.497 116.018 114.554 -0.055 0.000 2.881 232 T HA -0.207 4.142 4.350 -0.002 0.000 0.270 232 T C 1.507 176.199 174.700 -0.014 0.000 1.068 232 T CA 0.914 63.005 62.100 -0.014 0.000 1.131 232 T CB 0.075 68.946 68.868 0.005 0.000 0.871 232 T HN 0.340 nan 8.240 nan 0.000 0.479 233 E N 0.689 120.879 120.200 -0.017 0.000 2.216 233 E HA 0.056 4.405 4.350 -0.002 0.000 0.192 233 E C 2.044 178.623 176.600 -0.034 0.000 0.988 233 E CA 0.320 56.715 56.400 -0.008 0.000 0.834 233 E CB -0.421 29.290 29.700 0.019 0.000 0.772 233 E HN 0.402 nan 8.360 nan 0.000 0.479 234 V N 0.432 120.315 119.914 -0.051 0.000 2.323 234 V HA -0.199 3.920 4.120 -0.002 0.000 0.244 234 V C 2.187 178.222 176.094 -0.099 0.000 1.041 234 V CA 1.912 64.164 62.300 -0.080 0.000 1.025 234 V CB -0.354 31.426 31.823 -0.071 0.000 0.656 234 V HN 0.202 nan 8.190 nan 0.000 0.451 235 R N 0.240 120.692 120.500 -0.081 0.000 2.083 235 R HA -0.198 4.141 4.340 -0.002 0.000 0.237 235 R C 2.393 178.649 176.300 -0.074 0.000 1.137 235 R CA 1.728 57.772 56.100 -0.093 0.000 0.951 235 R CB -0.384 29.885 30.300 -0.052 0.000 0.851 235 R HN 0.462 nan 8.270 nan 0.000 0.434 236 K N -0.164 120.208 120.400 -0.047 0.000 2.057 236 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 236 K C 2.339 178.913 176.600 -0.043 0.000 1.049 236 K CA 1.469 57.736 56.287 -0.034 0.000 0.931 236 K CB -0.181 32.309 32.500 -0.018 0.000 0.714 236 K HN 0.026 nan 8.250 nan 0.000 0.440 237 S N 0.999 116.666 115.700 -0.055 0.000 2.383 237 S HA -0.048 4.421 4.470 -0.002 0.000 0.227 237 S C 1.771 176.327 174.600 -0.074 0.000 1.026 237 S CA 0.585 58.747 58.200 -0.063 0.000 0.981 237 S CB -0.122 63.031 63.200 -0.079 0.000 0.818 237 S HN 0.245 nan 8.310 nan 0.000 0.472 238 L N 1.360 122.525 121.223 -0.097 0.000 2.027 238 L HA -0.069 4.270 4.340 -0.002 0.000 0.206 238 L C 2.203 179.027 176.870 -0.077 0.000 1.074 238 L CA 2.127 56.902 54.840 -0.107 0.000 0.745 238 L CB -1.729 40.235 42.059 -0.158 0.000 0.898 238 L HN 0.362 nan 8.230 nan 0.000 0.433 239 T N 0.220 114.732 114.554 -0.069 0.000 2.699 239 T HA -0.246 4.103 4.350 -0.002 0.000 0.268 239 T C 1.866 176.546 174.700 -0.033 0.000 1.036 239 T CA 1.714 63.785 62.100 -0.047 0.000 1.147 239 T CB -0.114 68.733 68.868 -0.035 0.000 0.862 239 T HN 0.347 nan 8.240 nan 0.000 0.446 240 K N 0.756 121.137 120.400 -0.031 0.000 2.057 240 K HA -0.050 4.269 4.320 -0.002 0.000 0.206 240 K C 2.700 179.291 176.600 -0.016 0.000 1.050 240 K CA 1.142 57.415 56.287 -0.022 0.000 0.935 240 K CB -0.102 32.388 32.500 -0.017 0.000 0.715 240 K HN 0.426 nan 8.250 nan 0.000 0.439 241 Q N 0.486 120.284 119.800 -0.003 0.000 2.172 241 Q HA -0.045 4.294 4.340 -0.002 0.000 0.200 241 Q C 2.184 178.198 176.000 0.024 0.000 0.964 241 Q CA 0.806 56.640 55.803 0.050 0.000 0.855 241 Q CB 0.025 28.791 28.738 0.047 0.000 0.918 241 Q HN 0.321 nan 8.270 nan 0.000 0.444 242 L N -0.085 121.133 121.223 -0.009 0.000 2.046 242 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 242 L C 2.391 179.251 176.870 -0.016 0.000 1.077 242 L CA 1.213 56.047 54.840 -0.009 0.000 0.747 242 L CB -0.903 41.145 42.059 -0.017 0.000 0.896 242 L HN 0.323 nan 8.230 nan 0.000 0.432 243 G N -0.168 108.616 108.800 -0.026 0.000 2.459 243 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.217 243 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.217 243 G C 1.735 176.592 174.900 -0.072 0.000 1.183 243 G CA 0.826 45.904 45.100 -0.036 0.000 0.776 243 G HN 0.466 nan 8.290 nan 0.000 0.552 244 A N 0.412 123.162 122.820 -0.116 0.000 2.076 244 A HA -0.075 4.244 4.320 -0.002 0.000 0.220 244 A C 2.151 179.548 177.584 -0.313 0.000 1.160 244 A CA 1.709 53.595 52.037 -0.252 0.000 0.653 244 A CB -0.349 18.423 19.000 -0.380 0.000 0.801 244 A HN 0.388 nan 8.150 nan 0.000 0.455 245 N N -1.325 117.271 118.700 -0.173 0.000 2.422 245 N HA 0.077 4.816 4.740 -0.002 0.000 0.181 245 N C 1.091 176.582 175.510 -0.032 0.000 1.080 245 N CA 1.161 54.160 53.050 -0.084 0.000 0.893 245 N CB 0.460 38.952 38.487 0.008 0.000 0.973 245 N HN 0.589 nan 8.380 nan 0.000 0.456 246 G N 0.397 109.179 108.800 -0.030 0.000 2.205 246 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.180 246 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.180 246 G C -0.063 174.861 174.900 0.040 0.000 1.004 246 G CA -0.402 44.703 45.100 0.007 0.000 0.670 246 G HN 0.201 nan 8.290 nan 0.000 0.496 247 I N 1.501 122.091 120.570 0.034 0.000 2.325 247 I HA 0.343 4.512 4.170 -0.002 0.000 0.291 247 I C 0.990 177.130 176.117 0.039 0.000 1.019 247 I CA -0.636 60.697 61.300 0.055 0.000 1.302 247 I CB 1.275 39.305 38.000 0.051 0.000 1.401 247 I HN 0.057 nan 8.210 nan 0.000 0.485 248 R N 6.805 127.340 120.500 0.059 0.000 2.419 248 R HA 0.334 4.673 4.340 -0.002 0.000 0.305 248 R C -0.946 175.372 176.300 0.030 0.000 1.242 248 R CA -0.463 55.659 56.100 0.037 0.000 1.105 248 R CB 0.236 30.563 30.300 0.046 0.000 1.116 248 R HN 0.488 nan 8.270 nan 0.000 0.523 249 V N 4.469 124.392 119.914 0.015 0.000 2.715 249 V HA 0.147 4.266 4.120 -0.002 0.000 0.299 249 V C 0.641 176.739 176.094 0.006 0.000 1.054 249 V CA 0.092 62.401 62.300 0.015 0.000 1.077 249 V CB 1.055 32.883 31.823 0.008 0.000 0.972 249 V HN 0.678 nan 8.190 nan 0.000 0.484 250 R N 2.144 122.651 120.500 0.012 0.000 2.721 250 R HA 0.331 4.670 4.340 -0.002 0.000 0.272 250 R C 0.050 176.351 176.300 0.001 0.000 1.721 250 R CA -0.203 55.884 56.100 -0.023 0.000 1.325 250 R CB 1.182 31.437 30.300 -0.075 0.000 1.271 250 R HN 1.000 nan 8.270 nan 0.000 0.556 251 T N -0.414 114.150 114.554 0.016 0.000 2.788 251 T HA 0.154 4.503 4.350 -0.002 0.000 0.287 251 T C 0.616 175.286 174.700 -0.050 0.000 1.007 251 T CA -0.576 61.541 62.100 0.028 0.000 1.005 251 T CB 0.520 69.426 68.868 0.063 0.000 1.012 251 T HN 0.587 nan 8.240 nan 0.000 0.530 252 N N -0.310 118.324 118.700 -0.110 0.000 2.716 252 N HA -0.150 4.589 4.740 -0.002 0.000 0.250 252 N C -0.926 174.530 175.510 -0.090 0.000 1.033 252 N CA 0.477 53.454 53.050 -0.122 0.000 0.727 252 N CB -1.190 37.248 38.487 -0.081 0.000 0.950 252 N HN 0.700 nan 8.380 nan 0.000 0.541 253 L N 0.103 121.275 121.223 -0.085 0.000 2.409 253 L HA 0.694 5.033 4.340 -0.002 0.000 0.262 253 L C -0.900 175.992 176.870 0.037 0.000 0.992 253 L CA -0.687 54.126 54.840 -0.045 0.000 0.817 253 L CB 2.270 44.246 42.059 -0.139 0.000 1.350 253 L HN 0.093 nan 8.230 nan 0.000 0.411 254 N N 2.958 121.745 118.700 0.147 0.000 2.493 254 N HA 0.539 5.278 4.740 -0.002 0.000 0.279 254 N C -2.985 172.681 175.510 0.260 0.000 1.082 254 N CA -1.273 51.881 53.050 0.175 0.000 0.963 254 N CB 2.877 41.407 38.487 0.072 0.000 1.627 254 N HN 0.229 nan 8.380 nan 0.000 0.499 255 P HA 0.195 nan 4.420 nan 0.000 0.269 255 P C 0.149 177.453 177.300 0.008 0.000 1.215 255 P CA 0.086 63.173 63.100 -0.021 0.000 0.780 255 P CB 0.741 32.350 31.700 -0.152 0.000 0.898 256 T N -2.103 112.445 114.554 -0.010 0.000 2.966 256 T HA 0.283 4.632 4.350 -0.002 0.000 0.254 256 T C 0.149 174.867 174.700 0.030 0.000 0.961 256 T CA -0.056 62.059 62.100 0.025 0.000 0.915 256 T CB 0.373 69.266 68.868 0.042 0.000 1.186 256 T HN 0.341 nan 8.240 nan 0.000 0.505 257 K N 0.611 121.039 120.400 0.047 0.000 2.569 257 K HA 0.609 4.928 4.320 -0.002 0.000 0.259 257 K C -2.337 174.318 176.600 0.092 0.000 0.932 257 K CA -0.780 55.572 56.287 0.108 0.000 0.833 257 K CB 1.762 34.351 32.500 0.147 0.000 1.340 257 K HN 0.184 nan 8.250 nan 0.000 0.429 258 I N 2.239 122.835 120.570 0.043 0.000 2.499 258 I HA 0.385 4.554 4.170 -0.002 0.000 0.288 258 I C -0.379 175.635 176.117 -0.171 0.000 1.048 258 I CA -0.610 60.644 61.300 -0.077 0.000 1.062 258 I CB 2.191 40.157 38.000 -0.058 0.000 1.238 258 I HN 0.663 nan 8.210 nan 0.000 0.426 259 T N 1.192 115.583 114.554 -0.273 0.000 2.916 259 T HA 0.535 4.884 4.350 -0.002 0.000 0.292 259 T C -0.733 173.638 174.700 -0.547 0.000 1.055 259 T CA -1.036 60.806 62.100 -0.429 0.000 1.009 259 T CB 2.193 70.973 68.868 -0.146 0.000 1.118 259 T HN 0.532 nan 8.240 nan 0.000 0.497 260 K N 1.911 121.905 120.400 -0.678 0.000 2.253 260 K HA 0.317 4.636 4.320 -0.002 0.000 0.277 260 K C -0.517 175.975 176.600 -0.180 0.000 1.053 260 K CA -0.700 55.334 56.287 -0.421 0.000 0.892 260 K CB 0.390 32.693 32.500 -0.329 0.000 1.102 260 K HN 0.556 nan 8.250 nan 0.000 0.469 261 N N 2.643 121.270 118.700 -0.121 0.000 2.508 261 N HA -0.012 4.727 4.740 -0.002 0.000 0.264 261 N C -0.366 175.117 175.510 -0.046 0.000 1.216 261 N CA 0.064 53.065 53.050 -0.081 0.000 0.943 261 N CB 0.689 39.136 38.487 -0.068 0.000 1.113 261 N HN 0.515 nan 8.380 nan 0.000 0.447 262 E N 0.499 120.677 120.200 -0.037 0.000 2.594 262 E HA -0.008 4.341 4.350 -0.002 0.000 0.300 262 E C -0.270 176.323 176.600 -0.011 0.000 1.568 262 E CA 0.025 56.416 56.400 -0.016 0.000 1.811 262 E CB -0.187 29.505 29.700 -0.014 0.000 1.458 262 E HN 0.499 nan 8.360 nan 0.000 0.470 263 D N -1.590 118.804 120.400 -0.010 0.000 2.480 263 D HA 0.081 4.720 4.640 -0.002 0.000 0.276 263 D C 1.168 177.468 176.300 -0.001 0.000 1.294 263 D CA 0.499 54.496 54.000 -0.006 0.000 0.829 263 D CB 0.212 41.005 40.800 -0.012 0.000 1.242 263 D HN 0.293 nan 8.370 nan 0.000 0.513 264 G N 1.343 110.146 108.800 0.004 0.000 2.424 264 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.207 264 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.207 264 G C 0.527 175.431 174.900 0.007 0.000 1.061 264 G CA 0.297 45.407 45.100 0.016 0.000 0.657 264 G HN 0.918 nan 8.290 nan 0.000 0.508 265 S N 1.382 117.074 115.700 -0.014 0.000 2.580 265 S HA 0.467 4.936 4.470 -0.002 0.000 0.261 265 S C 0.019 174.593 174.600 -0.042 0.000 1.366 265 S CA 0.506 58.691 58.200 -0.025 0.000 0.996 265 S CB 0.763 63.944 63.200 -0.032 0.000 0.902 265 S HN 0.628 nan 8.310 nan 0.000 0.566 266 N N 0.499 119.173 118.700 -0.043 0.000 2.321 266 N HA 0.274 5.013 4.740 -0.002 0.000 0.299 266 N C -1.441 174.030 175.510 -0.065 0.000 1.048 266 N CA -0.437 52.563 53.050 -0.082 0.000 0.836 266 N CB 1.331 39.778 38.487 -0.068 0.000 1.269 266 N HN 0.817 nan 8.380 nan 0.000 0.486 267 H N 0.438 119.372 119.070 -0.226 0.000 2.517 267 H HA 0.451 5.006 4.556 -0.002 0.000 0.317 267 H C -0.970 174.140 175.328 -0.363 0.000 1.080 267 H CA -0.358 55.525 56.048 -0.275 0.000 1.301 267 H CB 0.695 30.282 29.762 -0.291 0.000 1.425 267 H HN 0.119 nan 8.280 nan 0.000 0.471 268 V N 6.473 125.956 119.914 -0.719 0.000 2.384 268 V HA 0.184 4.303 4.120 -0.002 0.000 0.287 268 V C -0.157 175.423 176.094 -0.857 0.000 1.020 268 V CA -0.895 60.999 62.300 -0.677 0.000 0.850 268 V CB 1.073 32.554 31.823 -0.569 0.000 0.987 268 V HN 0.826 nan 8.190 nan 0.000 0.436 269 H N 4.431 123.253 119.070 -0.415 0.000 2.527 269 H HA 0.495 5.050 4.556 -0.002 0.000 0.321 269 H C -0.591 174.558 175.328 -0.298 0.000 1.087 269 H CA -0.095 55.801 56.048 -0.253 0.000 1.337 269 H CB 1.315 31.020 29.762 -0.095 0.000 1.440 269 H HN 0.488 nan 8.280 nan 0.000 0.490 270 F N 0.780 120.783 119.950 0.088 0.000 2.535 270 F HA 0.094 4.620 4.527 -0.002 0.000 0.367 270 F C 1.823 177.648 175.800 0.043 0.000 1.096 270 F CA -0.731 57.299 58.000 0.050 0.000 1.088 270 F CB 0.765 39.785 39.000 0.033 0.000 1.387 270 F HN 0.394 nan 8.300 nan 0.000 0.494 271 N N 0.776 119.663 118.700 0.312 0.000 2.080 271 N HA -0.162 4.577 4.740 -0.002 0.000 0.189 271 N C 1.065 176.638 175.510 0.106 0.000 1.036 271 N CA 1.615 54.754 53.050 0.148 0.000 0.846 271 N CB -0.459 38.088 38.487 0.099 0.000 1.015 271 N HN 0.598 nan 8.380 nan 0.000 0.423 272 D N -0.842 119.614 120.400 0.094 0.000 2.358 272 D HA 0.077 4.716 4.640 -0.002 0.000 0.241 272 D C 1.055 177.402 176.300 0.079 0.000 1.094 272 D CA 0.725 54.757 54.000 0.054 0.000 0.907 272 D CB -0.785 40.019 40.800 0.007 0.000 0.893 272 D HN 0.327 nan 8.370 nan 0.000 0.528 273 G N 0.182 109.056 108.800 0.123 0.000 2.189 273 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.267 273 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.267 273 G C 0.567 175.558 174.900 0.151 0.000 0.975 273 G CA 0.845 46.017 45.100 0.120 0.000 0.644 273 G HN 0.798 nan 8.290 nan 0.000 0.537 274 T N -1.975 112.689 114.554 0.184 0.000 2.788 274 T HA 0.632 4.981 4.350 -0.002 0.000 0.287 274 T C -0.122 174.722 174.700 0.239 0.000 1.007 274 T CA 0.090 62.301 62.100 0.184 0.000 1.005 274 T CB 2.092 71.040 68.868 0.133 0.000 1.012 274 T HN 0.384 nan 8.240 nan 0.000 0.530 275 E N 0.055 120.343 120.200 0.147 0.000 2.278 275 E HA 0.451 4.800 4.350 -0.002 0.000 0.272 275 E C -0.930 175.619 176.600 -0.084 0.000 0.890 275 E CA -0.622 55.750 56.400 -0.047 0.000 0.770 275 E CB 2.249 31.963 29.700 0.023 0.000 1.212 275 E HN 0.696 nan 8.360 nan 0.000 0.415 276 E N 1.269 121.330 120.200 -0.231 0.000 2.416 276 E HA 0.312 4.661 4.350 -0.002 0.000 0.273 276 E C -1.483 174.870 176.600 -0.412 0.000 0.935 276 E CA -0.891 55.366 56.400 -0.238 0.000 0.784 276 E CB 1.816 31.419 29.700 -0.161 0.000 1.301 276 E HN 0.274 nan 8.360 nan 0.000 0.454 277 D N 1.254 121.421 120.400 -0.388 0.000 2.414 277 D HA 0.296 4.935 4.640 -0.002 0.000 0.232 277 D C -1.306 174.737 176.300 -0.429 0.000 1.070 277 D CA -0.071 53.758 54.000 -0.286 0.000 0.839 277 D CB 0.535 41.281 40.800 -0.090 0.000 1.079 277 D HN 0.228 nan 8.370 nan 0.000 0.521 278 Y N 0.730 120.986 120.300 -0.073 0.000 2.409 278 Y HA 0.210 4.759 4.550 -0.002 0.000 0.339 278 Y C 1.508 177.327 175.900 -0.136 0.000 1.033 278 Y CA -0.892 57.136 58.100 -0.121 0.000 1.094 278 Y CB 1.485 39.870 38.460 -0.125 0.000 1.210 278 Y HN 0.163 nan 8.280 nan 0.000 0.456 279 D N 0.413 120.802 120.400 -0.018 0.000 2.144 279 D HA -0.081 4.558 4.640 -0.002 0.000 0.200 279 D C 0.085 176.336 176.300 -0.081 0.000 0.978 279 D CA 1.490 55.449 54.000 -0.069 0.000 0.833 279 D CB 0.412 41.141 40.800 -0.118 0.000 0.961 279 D HN 0.487 nan 8.370 nan 0.000 0.470 280 Q N -0.221 119.505 119.800 -0.123 0.000 2.379 280 Q HA 0.475 4.814 4.340 -0.002 0.000 0.278 280 Q C -1.134 174.747 176.000 -0.199 0.000 1.068 280 Q CA -0.680 55.022 55.803 -0.169 0.000 0.816 280 Q CB 3.408 31.976 28.738 -0.283 0.000 1.387 280 Q HN -0.063 nan 8.270 nan 0.000 0.413 281 V N 2.684 122.496 119.914 -0.170 0.000 2.524 281 V HA 0.580 4.699 4.120 -0.002 0.000 0.297 281 V C -1.168 174.826 176.094 -0.166 0.000 1.035 281 V CA -0.500 61.682 62.300 -0.198 0.000 0.867 281 V CB 1.626 33.354 31.823 -0.158 0.000 1.004 281 V HN 0.840 nan 8.190 nan 0.000 0.426 282 M N 7.282 126.769 119.600 -0.189 0.000 2.238 282 M HA 0.575 5.054 4.480 -0.002 0.000 0.350 282 M C -1.485 174.740 176.300 -0.124 0.000 1.138 282 M CA -0.700 54.503 55.300 -0.163 0.000 1.040 282 M CB 1.431 33.927 32.600 -0.174 0.000 1.639 282 M HN 0.653 nan 8.290 nan 0.000 0.451 283 L N 5.347 126.499 121.223 -0.118 0.000 2.287 283 L HA 0.439 4.778 4.340 -0.002 0.000 0.280 283 L C 0.323 177.141 176.870 -0.086 0.000 1.055 283 L CA -0.527 54.264 54.840 -0.081 0.000 0.863 283 L CB 0.772 42.792 42.059 -0.064 0.000 1.245 283 L HN 0.837 nan 8.230 nan 0.000 0.432 284 A N 3.631 126.419 122.820 -0.052 0.000 3.258 284 A HA 0.279 4.598 4.320 -0.002 0.000 0.275 284 A C 1.359 178.954 177.584 0.018 0.000 1.452 284 A CA -0.296 51.724 52.037 -0.028 0.000 1.120 284 A CB -0.327 18.673 19.000 -0.001 0.000 1.107 284 A HN 0.622 nan 8.150 nan 0.000 0.651 285 I N 0.099 120.674 120.570 0.009 0.000 2.286 285 I HA 0.096 4.265 4.170 -0.002 0.000 0.245 285 I C 1.373 177.522 176.117 0.053 0.000 1.104 285 I CA 1.666 62.989 61.300 0.039 0.000 1.397 285 I CB -1.486 36.530 38.000 0.026 0.000 1.072 285 I HN 0.488 nan 8.210 nan 0.000 0.417 286 G N 0.511 109.333 108.800 0.036 0.000 2.313 286 G HA2 0.380 4.339 3.960 -0.002 0.000 0.296 286 G HA3 0.380 4.339 3.960 -0.002 0.000 0.296 286 G C -1.027 173.895 174.900 0.038 0.000 1.356 286 G CA -0.963 44.168 45.100 0.053 0.000 0.833 286 G HN 0.048 nan 8.290 nan 0.000 0.552 287 R N 0.365 120.900 120.500 0.057 0.000 2.467 287 R HA 0.496 4.835 4.340 -0.002 0.000 0.299 287 R C -0.011 176.343 176.300 0.090 0.000 1.120 287 R CA -0.645 55.495 56.100 0.067 0.000 0.940 287 R CB 1.864 32.202 30.300 0.063 0.000 1.161 287 R HN 0.730 nan 8.270 nan 0.000 0.506 288 V N 1.060 121.041 119.914 0.111 0.000 2.614 288 V HA 0.375 4.494 4.120 -0.002 0.000 0.291 288 V C -2.209 173.964 176.094 0.132 0.000 1.049 288 V CA -2.441 59.926 62.300 0.112 0.000 1.038 288 V CB 0.515 32.406 31.823 0.113 0.000 0.980 288 V HN 0.473 nan 8.190 nan 0.000 0.481 289 P HA 0.117 nan 4.420 nan 0.000 0.264 289 P C -0.429 176.924 177.300 0.088 0.000 1.183 289 P CA 0.052 63.206 63.100 0.088 0.000 0.763 289 P CB 0.287 32.022 31.700 0.058 0.000 0.807 290 R N 2.554 123.106 120.500 0.086 0.000 2.593 290 R HA 0.232 4.571 4.340 -0.002 0.000 0.282 290 R C 0.199 176.503 176.300 0.006 0.000 1.300 290 R CA 0.143 56.268 56.100 0.041 0.000 1.221 290 R CB -0.439 29.886 30.300 0.042 0.000 1.157 290 R HN 0.559 nan 8.270 nan 0.000 0.555 291 S N 1.058 116.756 115.700 -0.002 0.000 2.817 291 S HA 0.004 4.473 4.470 -0.002 0.000 0.262 291 S C 0.718 175.304 174.600 -0.023 0.000 1.051 291 S CA -0.581 57.614 58.200 -0.009 0.000 1.185 291 S CB 0.557 63.758 63.200 0.003 0.000 1.152 291 S HN 0.460 nan 8.310 nan 0.000 0.653 292 Q N 2.171 121.950 119.800 -0.035 0.000 2.226 292 Q HA 0.259 4.598 4.340 -0.002 0.000 0.204 292 Q C 2.047 178.009 176.000 -0.062 0.000 0.975 292 Q CA 1.816 57.593 55.803 -0.043 0.000 0.866 292 Q CB -0.567 28.143 28.738 -0.047 0.000 0.915 292 Q HN 0.778 nan 8.270 nan 0.000 0.440 293 A N -0.027 122.747 122.820 -0.078 0.000 2.115 293 A HA 0.137 4.456 4.320 -0.002 0.000 0.211 293 A C 1.578 179.125 177.584 -0.062 0.000 1.169 293 A CA 0.011 51.991 52.037 -0.094 0.000 0.787 293 A CB -0.118 18.800 19.000 -0.136 0.000 0.858 293 A HN 0.311 nan 8.150 nan 0.000 0.474 294 L N -0.201 121.000 121.223 -0.037 0.000 2.675 294 L HA -0.053 4.286 4.340 -0.002 0.000 0.238 294 L C 0.178 177.035 176.870 -0.022 0.000 1.155 294 L CA 0.193 55.021 54.840 -0.020 0.000 0.881 294 L CB -0.943 41.111 42.059 -0.009 0.000 1.008 294 L HN 0.477 nan 8.230 nan 0.000 0.443 295 Q N -0.184 119.596 119.800 -0.033 0.000 2.423 295 Q HA -0.215 4.124 4.340 -0.002 0.000 0.332 295 Q C 0.981 176.969 176.000 -0.019 0.000 1.355 295 Q CA -0.082 55.703 55.803 -0.030 0.000 0.947 295 Q CB -0.811 27.908 28.738 -0.032 0.000 1.189 295 Q HN 0.406 nan 8.270 nan 0.000 0.418 296 L N 0.703 121.916 121.223 -0.017 0.000 2.141 296 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 296 L C 2.346 179.208 176.870 -0.012 0.000 1.094 296 L CA 2.325 57.157 54.840 -0.013 0.000 0.763 296 L CB -1.292 40.759 42.059 -0.012 0.000 0.908 296 L HN 0.597 nan 8.230 nan 0.000 0.437 297 D N 0.510 120.902 120.400 -0.013 0.000 2.126 297 D HA -0.285 4.354 4.640 -0.002 0.000 0.190 297 D C 1.814 178.109 176.300 -0.008 0.000 1.001 297 D CA 1.404 55.398 54.000 -0.011 0.000 0.841 297 D CB -0.271 40.522 40.800 -0.012 0.000 0.949 297 D HN 0.337 nan 8.370 nan 0.000 0.446 298 K N 0.807 121.202 120.400 -0.009 0.000 2.032 298 K HA -0.072 4.247 4.320 -0.002 0.000 0.209 298 K C 2.275 178.873 176.600 -0.002 0.000 1.048 298 K CA 1.541 57.825 56.287 -0.005 0.000 0.927 298 K CB -0.185 32.311 32.500 -0.007 0.000 0.712 298 K HN 0.192 nan 8.250 nan 0.000 0.441 299 A N 0.249 123.066 122.820 -0.005 0.000 2.218 299 A HA 0.193 4.512 4.320 -0.002 0.000 0.209 299 A C 1.024 178.603 177.584 -0.008 0.000 1.168 299 A CA 0.679 52.713 52.037 -0.005 0.000 0.804 299 A CB -0.157 18.838 19.000 -0.009 0.000 0.834 299 A HN 0.413 nan 8.150 nan 0.000 0.482 300 G N -0.577 108.219 108.800 -0.008 0.000 2.353 300 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.294 300 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.294 300 G C -0.213 174.679 174.900 -0.014 0.000 1.077 300 G CA 0.196 45.291 45.100 -0.009 0.000 1.098 300 G HN 0.811 nan 8.290 nan 0.000 0.511 301 V N 0.913 120.818 119.914 -0.015 0.000 2.370 301 V HA 0.411 4.530 4.120 -0.002 0.000 0.283 301 V C 1.080 177.163 176.094 -0.017 0.000 1.023 301 V CA -0.837 61.451 62.300 -0.019 0.000 0.857 301 V CB 1.468 33.280 31.823 -0.019 0.000 0.985 301 V HN 0.512 nan 8.190 nan 0.000 0.443 302 R N 2.974 123.462 120.500 -0.020 0.000 2.351 302 R HA 0.311 4.650 4.340 -0.002 0.000 0.318 302 R C 0.321 176.613 176.300 -0.014 0.000 1.055 302 R CA 0.050 56.140 56.100 -0.016 0.000 0.968 302 R CB 0.503 30.792 30.300 -0.018 0.000 0.974 302 R HN 0.875 nan 8.270 nan 0.000 0.439 303 T N 0.187 114.735 114.554 -0.009 0.000 2.788 303 T HA 0.453 4.802 4.350 -0.002 0.000 0.296 303 T C 0.821 175.519 174.700 -0.003 0.000 1.009 303 T CA -0.839 61.258 62.100 -0.006 0.000 0.949 303 T CB 1.859 70.725 68.868 -0.003 0.000 0.946 303 T HN 0.550 nan 8.240 nan 0.000 0.453 304 G N 2.699 111.498 108.800 -0.002 0.000 3.224 304 G HA2 0.277 4.236 3.960 -0.002 0.000 0.161 304 G HA3 0.277 4.236 3.960 -0.002 0.000 0.161 304 G C -0.182 174.721 174.900 0.005 0.000 1.872 304 G CA -0.858 44.242 45.100 -0.001 0.000 1.012 304 G HN 0.758 nan 8.290 nan 0.000 0.504 305 K N 1.714 122.118 120.400 0.006 0.000 2.338 305 K HA 0.149 4.468 4.320 -0.002 0.000 0.290 305 K C -0.533 176.078 176.600 0.018 0.000 1.069 305 K CA 0.070 56.365 56.287 0.012 0.000 0.941 305 K CB 0.454 32.961 32.500 0.011 0.000 1.023 305 K HN 0.410 nan 8.250 nan 0.000 0.477 306 N N 1.985 120.698 118.700 0.021 0.000 2.776 306 N HA -0.184 4.555 4.740 -0.002 0.000 0.249 306 N C 0.636 176.164 175.510 0.030 0.000 1.111 306 N CA 1.228 54.295 53.050 0.029 0.000 0.711 306 N CB -1.448 37.061 38.487 0.037 0.000 1.065 306 N HN 1.042 nan 8.380 nan 0.000 0.556 307 G N -2.062 106.751 108.800 0.021 0.000 2.225 307 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.254 307 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.254 307 G C 0.379 175.289 174.900 0.017 0.000 0.988 307 G CA 0.585 45.696 45.100 0.018 0.000 0.625 307 G HN 1.397 nan 8.290 nan 0.000 0.527 308 A N 0.341 123.173 122.820 0.019 0.000 2.546 308 A HA 0.514 4.833 4.320 -0.002 0.000 0.243 308 A C 0.841 178.429 177.584 0.007 0.000 1.063 308 A CA 0.686 52.733 52.037 0.017 0.000 0.757 308 A CB 0.521 19.531 19.000 0.017 0.000 0.991 308 A HN 1.217 nan 8.150 nan 0.000 0.503 309 V N 4.778 124.695 119.914 0.005 0.000 2.470 309 V HA 0.039 4.158 4.120 -0.002 0.000 0.276 309 V C 0.669 176.756 176.094 -0.012 0.000 1.040 309 V CA 0.187 62.484 62.300 -0.005 0.000 1.008 309 V CB 0.535 32.354 31.823 -0.005 0.000 0.990 309 V HN 0.953 nan 8.190 nan 0.000 0.477 310 Q N 3.682 123.471 119.800 -0.018 0.000 2.296 310 Q HA 0.500 4.839 4.340 -0.002 0.000 0.262 310 Q C -0.318 175.661 176.000 -0.035 0.000 0.981 310 Q CA -0.184 55.605 55.803 -0.024 0.000 0.905 310 Q CB 1.572 30.297 28.738 -0.021 0.000 1.186 310 Q HN 0.779 nan 8.270 nan 0.000 0.399 311 V N -0.878 119.015 119.914 -0.036 0.000 3.141 311 V HA 0.564 4.683 4.120 -0.002 0.000 0.312 311 V C -0.655 175.421 176.094 -0.030 0.000 1.157 311 V CA -1.167 61.108 62.300 -0.043 0.000 1.041 311 V CB 1.993 33.798 31.823 -0.029 0.000 1.071 311 V HN 0.828 nan 8.190 nan 0.000 0.441 312 D N 1.453 121.845 120.400 -0.013 0.000 2.496 312 D HA 0.619 5.258 4.640 -0.002 0.000 0.283 312 D C 1.182 177.489 176.300 0.012 0.000 1.214 312 D CA 0.043 54.053 54.000 0.016 0.000 1.089 312 D CB 0.768 41.609 40.800 0.068 0.000 1.141 312 D HN 0.810 nan 8.370 nan 0.000 0.580 313 A N -1.659 121.151 122.820 -0.016 0.000 2.172 313 A HA -0.035 4.284 4.320 -0.002 0.000 0.216 313 A C 0.997 178.422 177.584 -0.265 0.000 1.154 313 A CA 0.764 52.697 52.037 -0.174 0.000 0.701 313 A CB -0.920 17.900 19.000 -0.300 0.000 0.789 313 A HN 0.575 nan 8.150 nan 0.000 0.465 314 Y N -1.472 118.886 120.300 0.097 0.000 2.531 314 Y HA 0.248 4.797 4.550 -0.002 0.000 0.249 314 Y C 1.247 177.303 175.900 0.261 0.000 1.168 314 Y CA 0.311 58.513 58.100 0.170 0.000 1.226 314 Y CB 0.372 38.933 38.460 0.168 0.000 1.177 314 Y HN 0.263 nan 8.280 nan 0.000 0.527 315 S N -0.569 115.279 115.700 0.246 0.000 2.931 315 S HA -0.249 4.220 4.470 -0.002 0.000 0.271 315 S C 0.423 174.982 174.600 -0.069 0.000 1.309 315 S CA 0.853 59.161 58.200 0.180 0.000 1.181 315 S CB -1.276 62.106 63.200 0.303 0.000 1.435 315 S HN 0.525 nan 8.310 nan 0.000 0.670 316 K N 2.999 123.218 120.400 -0.302 0.000 2.368 316 K HA 0.378 4.697 4.320 -0.002 0.000 0.282 316 K C 0.916 177.295 176.600 -0.368 0.000 1.035 316 K CA 0.587 56.391 56.287 -0.805 0.000 0.973 316 K CB 0.594 32.752 32.500 -0.571 0.000 0.957 316 K HN 0.378 nan 8.250 nan 0.000 0.474 317 T N 0.214 114.560 114.554 -0.347 0.000 2.924 317 T HA 0.079 4.428 4.350 -0.002 0.000 0.301 317 T C 1.358 175.988 174.700 -0.116 0.000 1.120 317 T CA 0.100 62.102 62.100 -0.163 0.000 0.940 317 T CB 0.584 69.385 68.868 -0.111 0.000 1.591 317 T HN 0.597 nan 8.240 nan 0.000 0.578 318 S N -0.755 114.902 115.700 -0.071 0.000 2.419 318 S HA 0.034 4.503 4.470 -0.002 0.000 0.233 318 S C 0.777 175.350 174.600 -0.044 0.000 1.016 318 S CA 0.189 58.360 58.200 -0.048 0.000 0.974 318 S CB -0.792 62.389 63.200 -0.032 0.000 0.786 318 S HN 0.622 nan 8.310 nan 0.000 0.492 319 V N 2.791 122.674 119.914 -0.051 0.000 2.483 319 V HA 0.312 4.431 4.120 -0.002 0.000 0.295 319 V C 0.493 176.563 176.094 -0.041 0.000 1.035 319 V CA -0.801 61.477 62.300 -0.037 0.000 0.896 319 V CB 1.583 33.386 31.823 -0.034 0.000 0.986 319 V HN 0.054 nan 8.190 nan 0.000 0.447 320 D N 3.115 123.509 120.400 -0.009 0.000 2.149 320 D HA -0.154 4.485 4.640 -0.002 0.000 0.198 320 D C 1.695 178.093 176.300 0.164 0.000 0.990 320 D CA 1.884 55.906 54.000 0.037 0.000 0.839 320 D CB -0.037 40.798 40.800 0.057 0.000 0.948 320 D HN 0.789 nan 8.370 nan 0.000 0.460 321 N N 0.390 119.164 118.700 0.124 0.000 2.373 321 N HA -0.034 4.705 4.740 -0.002 0.000 0.181 321 N C 0.437 176.167 175.510 0.367 0.000 1.082 321 N CA 0.034 53.213 53.050 0.216 0.000 0.885 321 N CB 0.183 38.549 38.487 -0.203 0.000 0.977 321 N HN 0.175 nan 8.380 nan 0.000 0.462 322 I N 0.842 121.534 120.570 0.204 0.000 2.392 322 I HA 0.279 4.448 4.170 -0.002 0.000 0.295 322 I C -0.766 175.448 176.117 0.162 0.000 0.985 322 I CA -0.788 60.624 61.300 0.186 0.000 1.221 322 I CB 0.761 38.784 38.000 0.039 0.000 1.366 322 I HN -0.151 nan 8.210 nan 0.000 0.467 323 Y N 3.599 123.906 120.300 0.013 0.000 2.605 323 Y HA 0.808 5.357 4.550 -0.002 0.000 0.343 323 Y C -0.064 175.765 175.900 -0.118 0.000 1.036 323 Y CA -0.987 57.078 58.100 -0.057 0.000 1.065 323 Y CB 2.183 40.546 38.460 -0.162 0.000 1.288 323 Y HN 0.545 nan 8.280 nan 0.000 0.481 324 A N 2.167 125.008 122.820 0.035 0.000 2.455 324 A HA 0.873 5.192 4.320 -0.002 0.000 0.300 324 A C -1.380 176.204 177.584 0.000 0.000 1.040 324 A CA -0.576 51.456 52.037 -0.008 0.000 0.697 324 A CB 0.945 19.943 19.000 -0.004 0.000 1.265 324 A HN 0.710 nan 8.150 nan 0.000 0.407 325 I N -0.924 119.637 120.570 -0.015 0.000 3.074 325 I HA 0.946 5.115 4.170 -0.002 0.000 0.310 325 I C 0.553 176.688 176.117 0.030 0.000 1.153 325 I CA -0.390 60.920 61.300 0.017 0.000 0.993 325 I CB 1.916 39.916 38.000 -0.000 0.000 1.237 325 I HN 1.895 nan 8.210 nan 0.000 0.443 326 G N 2.576 111.407 108.800 0.052 0.000 2.645 326 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.239 326 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.239 326 G C 0.021 174.954 174.900 0.055 0.000 1.331 326 G CA 0.557 45.688 45.100 0.052 0.000 0.890 326 G HN 0.869 nan 8.290 nan 0.000 0.572 327 D N -0.816 119.617 120.400 0.054 0.000 2.239 327 D HA -0.088 4.551 4.640 -0.002 0.000 0.202 327 D C 2.391 178.725 176.300 0.057 0.000 0.993 327 D CA 1.354 55.389 54.000 0.058 0.000 0.874 327 D CB -0.228 40.611 40.800 0.066 0.000 0.922 327 D HN 0.507 nan 8.370 nan 0.000 0.464 328 V N 0.821 120.766 119.914 0.051 0.000 2.759 328 V HA -0.180 3.939 4.120 -0.002 0.000 0.256 328 V C 2.262 178.375 176.094 0.033 0.000 1.080 328 V CA 2.224 64.550 62.300 0.043 0.000 1.101 328 V CB -0.502 31.342 31.823 0.035 0.000 0.698 328 V HN 0.418 nan 8.190 nan 0.000 0.477 329 T N -2.832 111.742 114.554 0.034 0.000 3.014 329 T HA -0.016 4.333 4.350 -0.002 0.000 0.263 329 T C 1.155 175.869 174.700 0.022 0.000 1.078 329 T CA 0.672 62.787 62.100 0.024 0.000 1.135 329 T CB -0.368 68.516 68.868 0.028 0.000 0.895 329 T HN 0.475 nan 8.240 nan 0.000 0.480 330 N N 1.090 119.812 118.700 0.036 0.000 2.726 330 N HA -0.158 4.581 4.740 -0.002 0.000 0.253 330 N C 0.281 175.807 175.510 0.026 0.000 1.059 330 N CA 0.449 53.521 53.050 0.036 0.000 0.701 330 N CB -1.166 37.340 38.487 0.033 0.000 0.899 330 N HN 0.665 nan 8.380 nan 0.000 0.548 331 R N -0.843 119.683 120.500 0.043 0.000 1.806 331 R HA 0.409 4.748 4.340 -0.002 0.000 0.156 331 R C 0.047 176.404 176.300 0.094 0.000 1.954 331 R CA 0.760 56.883 56.100 0.038 0.000 1.548 331 R CB 0.226 30.527 30.300 0.002 0.000 1.149 331 R HN 0.052 nan 8.270 nan 0.000 0.478 332 V N 2.518 122.532 119.914 0.167 0.000 2.293 332 V HA 0.263 4.382 4.120 -0.002 0.000 0.275 332 V C -0.133 176.000 176.094 0.064 0.000 1.021 332 V CA -0.188 62.179 62.300 0.113 0.000 0.815 332 V CB 1.310 33.210 31.823 0.127 0.000 1.025 332 V HN 0.405 nan 8.190 nan 0.000 0.448 333 M N 6.534 126.155 119.600 0.036 0.000 3.268 333 M HA 0.312 4.791 4.480 -0.002 0.000 0.249 333 M C -0.909 175.376 176.300 -0.026 0.000 1.527 333 M CA 0.826 56.134 55.300 0.013 0.000 1.645 333 M CB -0.606 32.001 32.600 0.011 0.000 1.193 333 M HN 0.477 nan 8.290 nan 0.000 0.534 334 L N -0.472 120.746 121.223 -0.009 0.000 2.409 334 L HA 0.384 4.723 4.340 -0.002 0.000 0.262 334 L C 1.138 178.009 176.870 0.002 0.000 0.992 334 L CA -0.667 54.161 54.840 -0.018 0.000 0.817 334 L CB 2.118 44.166 42.059 -0.017 0.000 1.350 334 L HN 0.217 nan 8.230 nan 0.000 0.411 335 T N 0.923 115.481 114.554 0.006 0.000 2.652 335 T HA -0.085 4.264 4.350 -0.002 0.000 0.267 335 T C -1.119 173.588 174.700 0.012 0.000 1.039 335 T CA 1.915 64.022 62.100 0.012 0.000 1.153 335 T CB -0.588 68.288 68.868 0.013 0.000 0.863 335 T HN 0.489 nan 8.240 nan 0.000 0.428 336 P HA 0.036 nan 4.420 nan 0.000 0.220 336 P C 1.504 178.800 177.300 -0.007 0.000 1.148 336 P CA 0.446 63.550 63.100 0.005 0.000 0.803 336 P CB -0.174 31.531 31.700 0.008 0.000 0.782 337 V N 0.526 120.429 119.914 -0.018 0.000 2.270 337 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 337 V C 2.535 178.617 176.094 -0.020 0.000 1.043 337 V CA 2.286 64.557 62.300 -0.049 0.000 1.014 337 V CB -1.757 30.034 31.823 -0.053 0.000 0.645 337 V HN 0.102 nan 8.190 nan 0.000 0.447 338 A N -0.062 122.765 122.820 0.011 0.000 1.908 338 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 338 A C 2.201 179.809 177.584 0.041 0.000 1.181 338 A CA 2.067 54.123 52.037 0.032 0.000 0.627 338 A CB -0.626 18.394 19.000 0.034 0.000 0.818 338 A HN 0.507 nan 8.150 nan 0.000 0.445 339 I N -0.431 120.159 120.570 0.033 0.000 2.163 339 I HA -0.299 3.870 4.170 -0.002 0.000 0.243 339 I C 2.441 178.590 176.117 0.053 0.000 1.085 339 I CA 1.905 63.231 61.300 0.045 0.000 1.347 339 I CB -0.421 37.597 38.000 0.030 0.000 1.044 339 I HN 0.461 nan 8.210 nan 0.000 0.408 340 N N 0.696 119.413 118.700 0.029 0.000 2.188 340 N HA -0.196 4.543 4.740 -0.002 0.000 0.184 340 N C 1.761 177.301 175.510 0.050 0.000 1.018 340 N CA 1.260 54.325 53.050 0.026 0.000 0.858 340 N CB 0.050 38.527 38.487 -0.017 0.000 0.989 340 N HN 0.285 nan 8.380 nan 0.000 0.426 341 E N -0.960 119.270 120.200 0.049 0.000 2.110 341 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 341 E C 1.916 178.609 176.600 0.156 0.000 0.988 341 E CA 1.017 57.474 56.400 0.095 0.000 0.804 341 E CB -0.257 29.497 29.700 0.090 0.000 0.745 341 E HN 0.517 nan 8.360 nan 0.000 0.458 342 G N 1.066 109.952 108.800 0.143 0.000 2.404 342 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.215 342 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.215 342 G C 1.693 176.749 174.900 0.261 0.000 1.174 342 G CA 0.786 46.011 45.100 0.208 0.000 0.780 342 G HN 0.343 nan 8.290 nan 0.000 0.537 343 A N 1.141 124.069 122.820 0.179 0.000 1.940 343 A HA 0.216 4.535 4.320 -0.002 0.000 0.219 343 A C 2.784 180.454 177.584 0.142 0.000 1.176 343 A CA 2.353 54.484 52.037 0.157 0.000 0.631 343 A CB -0.726 18.343 19.000 0.115 0.000 0.814 343 A HN 0.766 nan 8.150 nan 0.000 0.446 344 A N -0.936 121.972 122.820 0.145 0.000 1.873 344 A HA -0.013 4.306 4.320 -0.002 0.000 0.215 344 A C 2.066 179.737 177.584 0.145 0.000 1.186 344 A CA 1.463 53.583 52.037 0.137 0.000 0.616 344 A CB -0.815 18.268 19.000 0.137 0.000 0.823 344 A HN 0.821 nan 8.150 nan 0.000 0.442 345 F N 0.922 120.899 119.950 0.045 0.000 2.087 345 F HA -0.241 4.285 4.527 -0.002 0.000 0.299 345 F C 2.087 177.795 175.800 -0.153 0.000 1.100 345 F CA 2.284 60.254 58.000 -0.051 0.000 1.226 345 F CB -0.334 38.641 39.000 -0.042 0.000 0.983 345 F HN 0.042 nan 8.300 nan 0.000 0.479 346 V N 0.802 120.533 119.914 -0.306 0.000 2.295 346 V HA -0.312 3.807 4.120 -0.002 0.000 0.246 346 V C 2.236 178.162 176.094 -0.279 0.000 1.049 346 V CA 2.445 64.560 62.300 -0.309 0.000 1.024 346 V CB -0.779 31.098 31.823 0.090 0.000 0.648 346 V HN 0.399 nan 8.190 nan 0.000 0.447 347 E N -0.260 119.878 120.200 -0.104 0.000 2.153 347 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 347 E C 2.232 178.734 176.600 -0.164 0.000 0.988 347 E CA 1.755 58.116 56.400 -0.065 0.000 0.811 347 E CB -0.271 29.447 29.700 0.029 0.000 0.746 347 E HN 0.622 nan 8.360 nan 0.000 0.466 348 T N 0.396 114.821 114.554 -0.216 0.000 2.701 348 T HA -0.131 4.218 4.350 -0.002 0.000 0.263 348 T C 2.184 176.625 174.700 -0.432 0.000 1.040 348 T CA 1.760 63.721 62.100 -0.233 0.000 1.147 348 T CB -0.161 68.651 68.868 -0.093 0.000 0.865 348 T HN 0.195 nan 8.240 nan 0.000 0.426 349 V N -1.741 117.688 119.914 -0.808 0.000 2.795 349 V HA 0.286 4.405 4.120 -0.002 0.000 0.243 349 V C 1.703 177.177 176.094 -1.033 0.000 1.069 349 V CA 0.757 62.408 62.300 -1.082 0.000 1.089 349 V CB -0.781 29.972 31.823 -1.784 0.000 0.756 349 V HN 0.327 nan 8.190 nan 0.000 0.471 350 F N 1.883 121.448 119.950 -0.642 0.000 2.720 350 F HA 0.593 5.119 4.527 -0.002 0.000 0.301 350 F C 2.215 177.531 175.800 -0.808 0.000 1.103 350 F CA 0.381 57.989 58.000 -0.653 0.000 1.291 350 F CB -0.231 38.352 39.000 -0.695 0.000 1.086 350 F HN 0.231 nan 8.300 nan 0.000 0.592 351 G N -0.773 107.753 108.800 -0.456 0.000 2.719 351 G HA2 0.365 4.324 3.960 -0.002 0.000 0.211 351 G HA3 0.365 4.324 3.960 -0.002 0.000 0.211 351 G C 1.710 176.559 174.900 -0.084 0.000 1.140 351 G CA 0.571 45.547 45.100 -0.207 0.000 0.790 351 G HN 0.520 nan 8.290 nan 0.000 0.529 352 G N 0.352 109.068 108.800 -0.141 0.000 2.417 352 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.233 352 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.233 352 G C 0.506 175.364 174.900 -0.070 0.000 1.103 352 G CA 0.421 45.468 45.100 -0.089 0.000 0.647 352 G HN 0.603 nan 8.290 nan 0.000 0.512 353 K N 2.957 123.331 120.400 -0.043 0.000 2.257 353 K HA 0.480 4.799 4.320 -0.002 0.000 0.270 353 K C -2.332 174.262 176.600 -0.010 0.000 1.098 353 K CA -1.595 54.683 56.287 -0.016 0.000 0.943 353 K CB 1.863 34.371 32.500 0.013 0.000 1.316 353 K HN 0.281 nan 8.250 nan 0.000 0.447 354 P HA 0.098 nan 4.420 nan 0.000 0.272 354 P C -0.586 176.823 177.300 0.182 0.000 1.240 354 P CA -0.410 62.701 63.100 0.017 0.000 0.791 354 P CB 0.839 32.452 31.700 -0.144 0.000 0.978 355 R N 0.180 120.895 120.500 0.357 0.000 2.644 355 R HA 0.580 4.919 4.340 -0.002 0.000 0.257 355 R C -1.927 174.484 176.300 0.185 0.000 1.082 355 R CA -0.616 55.649 56.100 0.276 0.000 0.927 355 R CB 1.939 32.322 30.300 0.137 0.000 1.258 355 R HN 0.589 nan 8.270 nan 0.000 0.459 356 A N 2.133 124.912 122.820 -0.067 0.000 2.337 356 A HA 0.562 4.881 4.320 -0.002 0.000 0.329 356 A C -0.452 177.090 177.584 -0.070 0.000 1.146 356 A CA -0.446 51.438 52.037 -0.255 0.000 0.800 356 A CB 1.339 20.002 19.000 -0.562 0.000 1.220 356 A HN 0.566 nan 8.150 nan 0.000 0.472 357 T N 2.098 116.644 114.554 -0.014 0.000 2.799 357 T HA 0.104 4.453 4.350 -0.002 0.000 0.296 357 T C -0.085 174.608 174.700 -0.012 0.000 0.947 357 T CA 0.411 62.494 62.100 -0.029 0.000 1.141 357 T CB 0.079 68.899 68.868 -0.080 0.000 0.891 357 T HN 0.596 nan 8.240 nan 0.000 0.533 358 D N 2.120 122.495 120.400 -0.042 0.000 2.348 358 D HA 0.028 4.667 4.640 -0.002 0.000 0.259 358 D C 0.774 177.046 176.300 -0.047 0.000 1.296 358 D CA 0.055 54.053 54.000 -0.004 0.000 0.931 358 D CB 0.448 41.245 40.800 -0.005 0.000 1.067 358 D HN 0.567 nan 8.370 nan 0.000 0.503 359 H N 0.672 119.736 119.070 -0.010 0.000 2.535 359 H HA 0.057 4.613 4.556 -0.002 0.000 0.273 359 H C 0.641 175.970 175.328 0.002 0.000 0.983 359 H CA 0.674 56.720 56.048 -0.003 0.000 1.238 359 H CB 0.401 30.159 29.762 -0.007 0.000 1.412 359 H HN 0.320 nan 8.280 nan 0.000 0.562 360 T N -1.076 113.537 114.554 0.098 0.000 2.909 360 T HA 0.252 4.601 4.350 -0.002 0.000 0.286 360 T C 0.196 174.916 174.700 0.033 0.000 1.002 360 T CA -1.002 61.135 62.100 0.062 0.000 1.074 360 T CB 1.369 70.271 68.868 0.057 0.000 0.984 360 T HN 0.275 nan 8.240 nan 0.000 0.495 361 K N 0.021 120.435 120.400 0.024 0.000 3.125 361 K HA -0.098 4.221 4.320 -0.002 0.000 0.268 361 K C -0.662 175.941 176.600 0.005 0.000 1.078 361 K CA 0.131 56.424 56.287 0.010 0.000 0.775 361 K CB -2.035 30.472 32.500 0.012 0.000 1.253 361 K HN 0.540 nan 8.250 nan 0.000 0.486 362 V N 1.200 121.118 119.914 0.005 0.000 2.385 362 V HA 0.392 4.511 4.120 -0.002 0.000 0.269 362 V C 0.759 176.858 176.094 0.009 0.000 1.043 362 V CA -0.279 62.020 62.300 0.000 0.000 0.906 362 V CB 1.296 33.114 31.823 -0.008 0.000 0.995 362 V HN 0.411 nan 8.190 nan 0.000 0.467 363 A N 5.409 128.235 122.820 0.009 0.000 2.409 363 A HA 0.589 4.908 4.320 -0.002 0.000 0.262 363 A C 0.302 177.908 177.584 0.037 0.000 1.113 363 A CA -0.093 51.953 52.037 0.016 0.000 0.790 363 A CB 0.002 19.008 19.000 0.011 0.000 1.046 363 A HN 1.251 nan 8.150 nan 0.000 0.496 364 C N 0.319 119.656 119.300 0.062 0.000 3.259 364 C HA 1.023 5.482 4.460 -0.002 0.000 0.328 364 C C 0.036 175.079 174.990 0.089 0.000 1.425 364 C CA -0.121 58.954 59.018 0.096 0.000 1.465 364 C CB 1.092 28.920 27.740 0.146 0.000 1.890 364 C HN 1.805 nan 8.230 nan 0.000 0.450 365 A N 0.019 122.881 122.820 0.071 0.000 2.556 365 A HA 0.837 5.156 4.320 -0.002 0.000 0.294 365 A C -1.349 176.176 177.584 -0.097 0.000 1.091 365 A CA -0.458 51.504 52.037 -0.125 0.000 0.704 365 A CB 1.359 20.100 19.000 -0.431 0.000 1.300 365 A HN 1.654 nan 8.150 nan 0.000 0.406 366 V N 0.711 120.469 119.914 -0.261 0.000 2.448 366 V HA 0.418 4.537 4.120 -0.002 0.000 0.295 366 V C -0.932 174.951 176.094 -0.352 0.000 1.025 366 V CA -0.128 62.065 62.300 -0.179 0.000 0.859 366 V CB 1.039 32.660 31.823 -0.337 0.000 0.988 366 V HN 0.722 nan 8.190 nan 0.000 0.431 367 F N 2.957 122.915 119.950 0.014 0.000 2.759 367 F HA 0.285 4.811 4.527 -0.002 0.000 0.322 367 F C 1.393 177.156 175.800 -0.062 0.000 1.199 367 F CA -0.297 57.685 58.000 -0.031 0.000 1.272 367 F CB 0.003 38.984 39.000 -0.030 0.000 1.467 367 F HN 0.568 nan 8.300 nan 0.000 0.561 368 S N 0.418 116.117 115.700 -0.002 0.000 2.661 368 S HA 0.582 5.051 4.470 -0.002 0.000 0.265 368 S C -0.086 174.502 174.600 -0.020 0.000 1.225 368 S CA -0.830 57.353 58.200 -0.029 0.000 0.986 368 S CB 1.490 64.632 63.200 -0.097 0.000 1.008 368 S HN 0.155 nan 8.310 nan 0.000 0.565 369 I N 1.517 122.073 120.570 -0.022 0.000 2.428 369 I HA 0.394 4.563 4.170 -0.002 0.000 0.279 369 I C -2.758 173.346 176.117 -0.023 0.000 1.040 369 I CA -2.259 59.033 61.300 -0.014 0.000 1.171 369 I CB 0.000 38.003 38.000 0.005 0.000 1.312 369 I HN 0.370 nan 8.210 nan 0.000 0.470 370 P HA 0.430 nan 4.420 nan 0.000 0.276 370 P C -2.654 174.582 177.300 -0.107 0.000 1.252 370 P CA -1.573 61.483 63.100 -0.072 0.000 0.802 370 P CB 0.143 31.781 31.700 -0.102 0.000 1.035 371 P HA 0.337 nan 4.420 nan 0.000 0.279 371 P C -0.617 176.541 177.300 -0.236 0.000 1.252 371 P CA -0.171 62.825 63.100 -0.173 0.000 0.811 371 P CB 0.868 32.477 31.700 -0.152 0.000 1.035 372 I N 0.568 120.963 120.570 -0.291 0.000 2.412 372 I HA 0.548 4.717 4.170 -0.002 0.000 0.296 372 I C 0.795 176.780 176.117 -0.219 0.000 0.987 372 I CA -0.428 60.712 61.300 -0.268 0.000 1.180 372 I CB 1.810 39.607 38.000 -0.338 0.000 1.340 372 I HN 0.377 nan 8.210 nan 0.000 0.455 373 G N 3.488 112.206 108.800 -0.136 0.000 2.782 373 G HA2 0.588 4.547 3.960 -0.002 0.000 0.289 373 G HA3 0.588 4.547 3.960 -0.002 0.000 0.289 373 G C -0.612 174.280 174.900 -0.012 0.000 1.463 373 G CA -0.333 44.723 45.100 -0.072 0.000 1.019 373 G HN 0.603 nan 8.290 nan 0.000 0.536 374 T N -1.666 112.910 114.554 0.037 0.000 2.916 374 T HA 0.719 5.068 4.350 -0.002 0.000 0.292 374 T C -0.849 173.827 174.700 -0.041 0.000 1.055 374 T CA -1.086 61.016 62.100 0.004 0.000 1.009 374 T CB 2.123 71.101 68.868 0.185 0.000 1.118 374 T HN 0.947 nan 8.240 nan 0.000 0.497 375 C N 1.349 120.551 119.300 -0.163 0.000 2.752 375 C HA 0.816 5.275 4.460 -0.002 0.000 0.360 375 C C 0.882 175.777 174.990 -0.159 0.000 1.081 375 C CA 1.233 60.187 59.018 -0.106 0.000 1.272 375 C CB 0.239 27.944 27.740 -0.059 0.000 1.754 375 C HN 1.920 nan 8.230 nan 0.000 0.483 376 G N 5.744 114.500 108.800 -0.073 0.000 2.481 376 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.230 376 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.230 376 G C -0.496 174.408 174.900 0.007 0.000 1.210 376 G CA 0.015 45.089 45.100 -0.044 0.000 0.936 376 G HN 0.939 nan 8.290 nan 0.000 0.583 377 M N 2.013 121.631 119.600 0.030 0.000 2.318 377 M HA 0.476 4.955 4.480 -0.002 0.000 0.347 377 M C 1.231 177.645 176.300 0.191 0.000 1.175 377 M CA 0.004 55.346 55.300 0.070 0.000 1.075 377 M CB 1.629 34.232 32.600 0.005 0.000 1.614 377 M HN 0.962 nan 8.290 nan 0.000 0.456 378 T N -1.497 113.101 114.554 0.074 0.000 2.788 378 T HA 0.226 4.575 4.350 -0.002 0.000 0.280 378 T C 0.862 175.503 174.700 -0.099 0.000 0.984 378 T CA -0.592 61.460 62.100 -0.080 0.000 0.972 378 T CB 1.015 69.796 68.868 -0.145 0.000 1.039 378 T HN 0.711 nan 8.240 nan 0.000 0.530 379 E N 0.543 120.648 120.200 -0.157 0.000 2.012 379 E HA -0.200 4.149 4.350 -0.002 0.000 0.197 379 E C 2.165 178.572 176.600 -0.322 0.000 1.007 379 E CA 1.700 57.961 56.400 -0.232 0.000 0.816 379 E CB -0.238 29.369 29.700 -0.154 0.000 0.762 379 E HN 0.760 nan 8.360 nan 0.000 0.451 380 E N 0.761 120.827 120.200 -0.223 0.000 2.113 380 E HA -0.275 4.074 4.350 -0.002 0.000 0.210 380 E C 1.943 178.464 176.600 -0.131 0.000 1.040 380 E CA 1.774 58.075 56.400 -0.166 0.000 0.847 380 E CB -0.172 29.483 29.700 -0.075 0.000 0.755 380 E HN 0.282 nan 8.360 nan 0.000 0.459 381 E N -0.351 119.796 120.200 -0.088 0.000 2.047 381 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 381 E C 2.024 178.619 176.600 -0.009 0.000 0.987 381 E CA 0.977 57.355 56.400 -0.035 0.000 0.799 381 E CB -0.139 29.552 29.700 -0.015 0.000 0.752 381 E HN 0.256 nan 8.360 nan 0.000 0.449 382 A N 0.994 123.792 122.820 -0.036 0.000 2.015 382 A HA -0.038 4.281 4.320 -0.002 0.000 0.219 382 A C 2.269 179.871 177.584 0.030 0.000 1.163 382 A CA 1.579 53.621 52.037 0.009 0.000 0.646 382 A CB -0.464 18.473 19.000 -0.104 0.000 0.806 382 A HN 0.391 nan 8.150 nan 0.000 0.448 383 A N -0.203 122.545 122.820 -0.120 0.000 1.929 383 A HA -0.023 4.296 4.320 -0.002 0.000 0.216 383 A C 1.791 179.383 177.584 0.013 0.000 1.176 383 A CA 1.420 53.389 52.037 -0.112 0.000 0.628 383 A CB -0.227 18.489 19.000 -0.474 0.000 0.816 383 A HN 0.445 nan 8.150 nan 0.000 0.444 384 K N -0.518 119.881 120.400 -0.002 0.000 2.520 384 K HA 0.184 4.503 4.320 -0.002 0.000 0.205 384 K C 0.155 176.779 176.600 0.039 0.000 1.035 384 K CA 0.187 56.489 56.287 0.024 0.000 1.188 384 K CB 0.043 32.547 32.500 0.008 0.000 0.894 384 K HN 0.399 nan 8.250 nan 0.000 0.497 385 N N -1.387 117.362 118.700 0.082 0.000 1.952 385 N HA 0.104 4.843 4.740 -0.002 0.000 0.231 385 N C -1.272 174.241 175.510 0.005 0.000 1.378 385 N CA 0.004 53.095 53.050 0.068 0.000 0.828 385 N CB 0.787 39.364 38.487 0.150 0.000 1.097 385 N HN 0.007 nan 8.380 nan 0.000 0.476 386 Y N 0.537 120.843 120.300 0.010 0.000 2.499 386 Y HA 0.283 4.832 4.550 -0.001 0.000 0.347 386 Y C 0.976 176.901 175.900 0.041 0.000 0.987 386 Y CA -0.874 57.241 58.100 0.025 0.000 1.044 386 Y CB 1.927 40.403 38.460 0.027 0.000 1.245 386 Y HN -0.137 nan 8.280 nan 0.000 0.461 387 E N 0.231 120.530 120.200 0.165 0.000 2.013 387 E HA -0.131 4.218 4.350 -0.002 0.000 0.202 387 E C 0.287 176.975 176.600 0.147 0.000 1.018 387 E CA 1.611 58.081 56.400 0.116 0.000 0.834 387 E CB -0.093 29.657 29.700 0.084 0.000 0.770 387 E HN 0.361 nan 8.360 nan 0.000 0.459 388 T N 0.534 115.191 114.554 0.171 0.000 2.881 388 T HA 0.501 4.850 4.350 -0.002 0.000 0.291 388 T C -1.053 173.767 174.700 0.201 0.000 0.990 388 T CA -0.743 61.459 62.100 0.170 0.000 0.976 388 T CB 0.835 69.767 68.868 0.106 0.000 0.970 388 T HN 0.132 nan 8.240 nan 0.000 0.438 389 V N 2.473 122.531 119.914 0.241 0.000 2.919 389 V HA 1.048 5.167 4.120 -0.002 0.000 0.316 389 V C -0.318 175.927 176.094 0.250 0.000 1.077 389 V CA -1.015 61.401 62.300 0.193 0.000 0.977 389 V CB 1.445 33.340 31.823 0.120 0.000 1.039 389 V HN 1.160 nan 8.190 nan 0.000 0.441 390 A N 3.105 125.986 122.820 0.102 0.000 2.330 390 A HA 0.818 5.137 4.320 -0.002 0.000 0.313 390 A C -0.792 176.630 177.584 -0.269 0.000 1.124 390 A CA -0.621 51.312 52.037 -0.172 0.000 0.774 390 A CB 1.631 20.550 19.000 -0.136 0.000 1.198 390 A HN 1.324 nan 8.150 nan 0.000 0.465 391 V N 3.687 123.263 119.914 -0.563 0.000 2.328 391 V HA 0.337 4.456 4.120 -0.002 0.000 0.278 391 V C -1.132 174.612 176.094 -0.583 0.000 1.021 391 V CA -0.321 61.689 62.300 -0.484 0.000 0.838 391 V CB 0.244 31.655 31.823 -0.686 0.000 0.999 391 V HN 0.738 nan 8.190 nan 0.000 0.447 392 Y N 2.892 123.030 120.300 -0.271 0.000 2.361 392 Y HA 0.791 5.340 4.550 -0.002 0.000 0.332 392 Y C 0.452 176.291 175.900 -0.102 0.000 1.101 392 Y CA -0.613 57.379 58.100 -0.181 0.000 1.137 392 Y CB 1.792 40.184 38.460 -0.113 0.000 1.207 392 Y HN 0.709 nan 8.280 nan 0.000 0.463 393 A N 1.538 124.409 122.820 0.085 0.000 2.539 393 A HA 0.825 5.144 4.320 -0.002 0.000 0.296 393 A C -0.995 176.667 177.584 0.130 0.000 1.073 393 A CA -0.660 51.435 52.037 0.097 0.000 0.700 393 A CB 1.986 21.027 19.000 0.067 0.000 1.296 393 A HN 0.579 nan 8.150 nan 0.000 0.405 394 S N 0.140 115.938 115.700 0.162 0.000 2.584 394 S HA 0.689 5.158 4.470 -0.002 0.000 0.280 394 S C -1.139 173.615 174.600 0.256 0.000 1.162 394 S CA -0.222 58.108 58.200 0.217 0.000 0.951 394 S CB 1.205 64.560 63.200 0.258 0.000 1.108 394 S HN 1.106 nan 8.310 nan 0.000 0.464 395 S N 3.329 119.174 115.700 0.241 0.000 2.542 395 S HA 0.974 5.443 4.470 -0.002 0.000 0.293 395 S C -1.290 173.494 174.600 0.307 0.000 1.089 395 S CA -0.652 57.647 58.200 0.164 0.000 0.961 395 S CB 1.103 64.341 63.200 0.063 0.000 1.062 395 S HN 0.795 nan 8.310 nan 0.000 0.483 396 F N -1.573 118.448 119.950 0.119 0.000 2.703 396 F HA 0.608 5.134 4.527 -0.002 0.000 0.308 396 F C -0.844 175.025 175.800 0.114 0.000 1.126 396 F CA -0.842 57.220 58.000 0.102 0.000 0.959 396 F CB 0.757 39.814 39.000 0.094 0.000 1.297 396 F HN 0.306 nan 8.300 nan 0.000 0.441 397 T N 3.293 117.986 114.554 0.232 0.000 2.744 397 T HA 0.494 4.843 4.350 -0.002 0.000 0.291 397 T C -2.622 172.261 174.700 0.305 0.000 0.957 397 T CA -1.136 61.068 62.100 0.173 0.000 1.002 397 T CB 0.936 69.876 68.868 0.119 0.000 0.919 397 T HN 0.350 nan 8.240 nan 0.000 0.468 398 P HA 0.156 nan 4.420 nan 0.000 0.264 398 P C 0.955 178.364 177.300 0.183 0.000 1.193 398 P CA -0.176 63.095 63.100 0.285 0.000 0.763 398 P CB 0.512 32.360 31.700 0.247 0.000 0.810 399 L N 2.485 123.779 121.223 0.117 0.000 2.129 399 L HA -0.245 4.094 4.340 -0.002 0.000 0.212 399 L C 2.280 179.189 176.870 0.066 0.000 1.087 399 L CA 1.671 56.561 54.840 0.084 0.000 0.757 399 L CB -0.766 41.326 42.059 0.054 0.000 0.896 399 L HN 0.508 nan 8.230 nan 0.000 0.434 400 M N -2.074 117.548 119.600 0.036 0.000 2.202 400 M HA -0.197 4.282 4.480 -0.002 0.000 0.262 400 M C 1.854 178.169 176.300 0.024 0.000 1.063 400 M CA 1.773 57.109 55.300 0.060 0.000 1.097 400 M CB -0.792 31.810 32.600 0.004 0.000 1.382 400 M HN 0.127 nan 8.290 nan 0.000 0.413 401 H N 1.196 120.331 119.070 0.109 0.000 2.555 401 H HA 0.105 4.660 4.556 -0.001 0.000 0.269 401 H C 1.290 176.639 175.328 0.035 0.000 0.988 401 H CA 0.801 56.891 56.048 0.071 0.000 1.178 401 H CB -0.373 29.408 29.762 0.032 0.000 1.373 401 H HN 0.595 nan 8.280 nan 0.000 0.588 402 N N 0.639 119.406 118.700 0.112 0.000 2.188 402 N HA -0.077 4.662 4.740 -0.002 0.000 0.184 402 N C 1.995 177.493 175.510 -0.021 0.000 1.018 402 N CA 0.718 53.796 53.050 0.047 0.000 0.858 402 N CB 0.139 38.644 38.487 0.031 0.000 0.989 402 N HN 0.402 nan 8.380 nan 0.000 0.426 403 I N 0.644 121.153 120.570 -0.102 0.000 2.494 403 I HA -0.126 4.043 4.170 -0.002 0.000 0.250 403 I C 2.362 178.322 176.117 -0.263 0.000 1.112 403 I CA 0.589 61.709 61.300 -0.299 0.000 1.438 403 I CB -0.306 37.294 38.000 -0.666 0.000 1.111 403 I HN 0.086 nan 8.210 nan 0.000 0.431 404 S N 0.743 116.399 115.700 -0.073 0.000 2.440 404 S HA -0.089 4.380 4.470 -0.002 0.000 0.238 404 S C 1.867 176.565 174.600 0.163 0.000 1.010 404 S CA 1.294 59.607 58.200 0.189 0.000 0.972 404 S CB -0.306 63.110 63.200 0.361 0.000 0.774 404 S HN 0.676 nan 8.310 nan 0.000 0.501 405 G N 0.259 109.130 108.800 0.119 0.000 2.336 405 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.233 405 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.233 405 G C 0.436 175.426 174.900 0.150 0.000 1.053 405 G CA 0.168 45.334 45.100 0.111 0.000 0.625 405 G HN 0.822 nan 8.290 nan 0.000 0.511 406 S N 1.472 117.288 115.700 0.193 0.000 3.900 406 S HA 0.328 4.797 4.470 -0.002 0.000 0.248 406 S C 1.219 175.774 174.600 -0.075 0.000 1.310 406 S CA 0.355 58.627 58.200 0.120 0.000 0.915 406 S CB 0.745 63.956 63.200 0.019 0.000 1.588 406 S HN 0.525 nan 8.310 nan 0.000 0.472 407 K N 1.284 121.728 120.400 0.073 0.000 2.459 407 K HA -0.037 4.282 4.320 -0.002 0.000 0.193 407 K C 1.850 178.436 176.600 -0.024 0.000 1.030 407 K CA 0.423 56.724 56.287 0.022 0.000 1.026 407 K CB 0.015 32.556 32.500 0.068 0.000 0.809 407 K HN 0.683 nan 8.250 nan 0.000 0.504 408 H N -0.003 119.016 119.070 -0.086 0.000 2.502 408 H HA 0.048 4.603 4.556 -0.002 0.000 0.283 408 H C -0.104 175.138 175.328 -0.144 0.000 1.015 408 H CA 0.373 56.366 56.048 -0.092 0.000 1.298 408 H CB -0.130 29.589 29.762 -0.072 0.000 1.411 408 H HN -0.099 nan 8.280 nan 0.000 0.556 409 K N 2.308 122.252 120.400 -0.760 0.000 2.054 409 K HA 0.055 4.374 4.320 -0.002 0.000 0.242 409 K C -0.163 176.213 176.600 -0.374 0.000 1.157 409 K CA 0.063 55.952 56.287 -0.662 0.000 1.079 409 K CB 0.475 32.384 32.500 -0.985 0.000 1.331 409 K HN 0.406 nan 8.250 nan 0.000 0.317 410 E N 2.556 122.616 120.200 -0.234 0.000 2.197 410 E HA 0.133 4.482 4.350 -0.002 0.000 0.281 410 E C -1.215 175.250 176.600 -0.226 0.000 0.995 410 E CA -0.662 55.629 56.400 -0.182 0.000 0.808 410 E CB 0.682 30.304 29.700 -0.130 0.000 1.093 410 E HN 0.254 nan 8.360 nan 0.000 0.394 411 F N 4.917 124.559 119.950 -0.514 0.000 2.411 411 F HA 0.315 4.841 4.527 -0.001 0.000 0.350 411 F C -0.298 175.140 175.800 -0.604 0.000 1.114 411 F CA -0.398 57.240 58.000 -0.605 0.000 1.135 411 F CB 0.846 39.342 39.000 -0.839 0.000 1.120 411 F HN 0.397 nan 8.300 nan 0.000 0.495 412 M N 8.188 127.454 119.600 -0.556 0.000 2.253 412 M HA 0.564 5.043 4.480 -0.002 0.000 0.314 412 M C -1.846 174.372 176.300 -0.138 0.000 1.019 412 M CA -0.428 54.732 55.300 -0.233 0.000 0.932 412 M CB 1.281 33.767 32.600 -0.190 0.000 1.606 412 M HN 0.524 nan 8.290 nan 0.000 0.430 413 I N 4.824 125.467 120.570 0.122 0.000 2.465 413 I HA 0.547 4.716 4.170 -0.002 0.000 0.291 413 I C -0.681 175.528 176.117 0.153 0.000 1.014 413 I CA -0.870 60.537 61.300 0.178 0.000 1.093 413 I CB 1.906 40.098 38.000 0.321 0.000 1.267 413 I HN 0.642 nan 8.210 nan 0.000 0.431 414 R N 7.012 127.599 120.500 0.145 0.000 2.500 414 R HA 0.598 4.937 4.340 -0.002 0.000 0.299 414 R C -1.279 175.117 176.300 0.160 0.000 1.038 414 R CA -0.658 55.528 56.100 0.144 0.000 0.903 414 R CB 1.951 32.322 30.300 0.119 0.000 1.177 414 R HN 0.575 nan 8.270 nan 0.000 0.455 415 I N 4.179 124.819 120.570 0.117 0.000 2.353 415 I HA 0.405 4.574 4.170 -0.002 0.000 0.293 415 I C 0.175 176.341 176.117 0.082 0.000 0.992 415 I CA -0.722 60.597 61.300 0.031 0.000 1.268 415 I CB 1.297 39.199 38.000 -0.163 0.000 1.387 415 I HN 0.416 nan 8.210 nan 0.000 0.478 416 I N 5.815 126.405 120.570 0.035 0.000 2.382 416 I HA 0.304 4.473 4.170 -0.002 0.000 0.286 416 I C 0.258 176.347 176.117 -0.047 0.000 1.002 416 I CA -0.193 61.122 61.300 0.025 0.000 1.135 416 I CB 1.770 39.794 38.000 0.041 0.000 1.288 416 I HN 0.648 nan 8.210 nan 0.000 0.448 417 T N 1.551 116.101 114.554 -0.006 0.000 2.940 417 T HA 0.412 4.761 4.350 -0.002 0.000 0.288 417 T C -0.421 174.237 174.700 -0.070 0.000 1.045 417 T CA -0.965 61.104 62.100 -0.052 0.000 1.018 417 T CB 1.777 70.661 68.868 0.027 0.000 1.151 417 T HN 0.448 nan 8.240 nan 0.000 0.529 418 N N 0.405 119.036 118.700 -0.114 0.000 2.408 418 N HA 0.156 4.895 4.740 -0.002 0.000 0.257 418 N C 0.917 176.465 175.510 0.064 0.000 1.064 418 N CA -0.410 52.604 53.050 -0.059 0.000 0.952 418 N CB 1.569 39.997 38.487 -0.099 0.000 1.093 418 N HN 0.876 nan 8.380 nan 0.000 0.490 419 E N 2.699 122.974 120.200 0.124 0.000 2.110 419 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 419 E C 0.999 177.671 176.600 0.119 0.000 0.988 419 E CA 1.576 58.072 56.400 0.160 0.000 0.804 419 E CB -0.172 29.654 29.700 0.211 0.000 0.745 419 E HN 0.628 nan 8.360 nan 0.000 0.458 420 S N 0.043 115.809 115.700 0.110 0.000 2.370 420 S HA -0.153 4.316 4.470 -0.002 0.000 0.226 420 S C 1.714 176.361 174.600 0.078 0.000 1.033 420 S CA 1.555 59.809 58.200 0.089 0.000 1.011 420 S CB -0.359 62.900 63.200 0.099 0.000 0.852 420 S HN 0.391 nan 8.310 nan 0.000 0.457 421 N N -0.865 117.883 118.700 0.080 0.000 2.397 421 N HA 0.126 4.865 4.740 -0.002 0.000 0.190 421 N C 1.055 176.596 175.510 0.051 0.000 1.099 421 N CA 1.074 54.161 53.050 0.063 0.000 0.876 421 N CB 0.711 39.237 38.487 0.065 0.000 1.143 421 N HN 0.407 nan 8.380 nan 0.000 0.468 422 G N 0.634 109.465 108.800 0.052 0.000 2.176 422 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.232 422 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.232 422 G C -0.127 174.756 174.900 -0.027 0.000 0.986 422 G CA 0.200 45.322 45.100 0.037 0.000 0.643 422 G HN 0.469 nan 8.290 nan 0.000 0.522 423 E N 0.910 121.093 120.200 -0.029 0.000 2.417 423 E HA 0.326 4.675 4.350 -0.002 0.000 0.261 423 E C 0.575 177.097 176.600 -0.129 0.000 1.000 423 E CA -0.283 56.078 56.400 -0.065 0.000 0.919 423 E CB 0.595 30.279 29.700 -0.028 0.000 0.955 423 E HN 0.158 nan 8.360 nan 0.000 0.455 424 V N 7.504 127.310 119.914 -0.180 0.000 2.446 424 V HA -0.048 4.071 4.120 -0.002 0.000 0.276 424 V C 1.158 177.154 176.094 -0.163 0.000 1.030 424 V CA 0.401 62.556 62.300 -0.241 0.000 1.033 424 V CB 0.407 31.997 31.823 -0.389 0.000 0.993 424 V HN 0.690 nan 8.190 nan 0.000 0.477 425 L N 4.225 125.345 121.223 -0.171 0.000 2.556 425 L HA 0.506 4.845 4.340 -0.002 0.000 0.226 425 L C 1.029 177.838 176.870 -0.101 0.000 1.089 425 L CA 0.496 55.240 54.840 -0.160 0.000 0.864 425 L CB 0.104 41.996 42.059 -0.279 0.000 1.067 425 L HN 0.750 nan 8.230 nan 0.000 0.477 426 G N -0.123 108.619 108.800 -0.098 0.000 2.752 426 G HA2 0.529 4.488 3.960 -0.002 0.000 0.298 426 G HA3 0.529 4.488 3.960 -0.002 0.000 0.298 426 G C -1.809 172.982 174.900 -0.181 0.000 1.434 426 G CA -0.290 44.740 45.100 -0.115 0.000 1.004 426 G HN -0.268 nan 8.290 nan 0.000 0.560 427 V N 3.165 122.860 119.914 -0.365 0.000 2.588 427 V HA 0.604 4.723 4.120 -0.002 0.000 0.304 427 V C -0.912 174.882 176.094 -0.499 0.000 1.042 427 V CA -0.864 61.292 62.300 -0.239 0.000 0.877 427 V CB 1.816 33.626 31.823 -0.022 0.000 0.996 427 V HN 0.797 nan 8.190 nan 0.000 0.425 428 H N 5.525 124.619 119.070 0.040 0.000 2.744 428 H HA 0.604 5.159 4.556 -0.002 0.000 0.339 428 H C -0.946 174.371 175.328 -0.018 0.000 1.004 428 H CA -0.501 55.560 56.048 0.021 0.000 1.257 428 H CB 1.993 31.768 29.762 0.022 0.000 1.552 428 H HN 0.477 nan 8.280 nan 0.000 0.522 429 M N 3.438 123.047 119.600 0.015 0.000 2.395 429 M HA 0.303 4.782 4.480 -0.002 0.000 0.307 429 M C -1.158 174.971 176.300 -0.285 0.000 1.091 429 M CA -1.039 54.173 55.300 -0.146 0.000 0.919 429 M CB 3.164 35.712 32.600 -0.087 0.000 1.662 429 M HN 0.291 nan 8.290 nan 0.000 0.440 430 L N 2.471 123.393 121.223 -0.502 0.000 2.381 430 L HA 0.999 5.338 4.340 -0.002 0.000 0.274 430 L C -0.414 175.987 176.870 -0.781 0.000 0.988 430 L CA 0.429 54.975 54.840 -0.490 0.000 0.824 430 L CB 1.918 43.778 42.059 -0.333 0.000 1.263 430 L HN 0.847 nan 8.230 nan 0.000 0.410 431 G N 2.715 111.207 108.800 -0.513 0.000 2.339 431 G HA2 0.055 4.014 3.960 -0.002 0.000 0.381 431 G HA3 0.055 4.014 3.960 -0.002 0.000 0.381 431 G C -1.771 173.136 174.900 0.011 0.000 1.400 431 G CA -0.966 43.955 45.100 -0.298 0.000 1.002 431 G HN 0.592 nan 8.290 nan 0.000 0.633 432 D N 0.226 120.723 120.400 0.161 0.000 2.488 432 D HA 0.408 5.047 4.640 -0.002 0.000 0.238 432 D C 1.280 177.727 176.300 0.244 0.000 1.138 432 D CA 1.668 55.762 54.000 0.156 0.000 0.873 432 D CB 1.031 41.907 40.800 0.126 0.000 1.183 432 D HN 1.008 nan 8.370 nan 0.000 0.458 433 S N -0.023 115.766 115.700 0.148 0.000 2.596 433 S HA -0.280 4.189 4.470 -0.002 0.000 0.260 433 S C 1.512 176.204 174.600 0.153 0.000 1.282 433 S CA 0.798 59.078 58.200 0.133 0.000 1.357 433 S CB -1.225 62.037 63.200 0.102 0.000 1.674 433 S HN 0.703 nan 8.310 nan 0.000 0.641 434 A N 1.719 124.637 122.820 0.164 0.000 1.892 434 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 434 A C -0.049 177.543 177.584 0.014 0.000 1.188 434 A CA 2.288 54.378 52.037 0.089 0.000 0.631 434 A CB -1.731 17.223 19.000 -0.077 0.000 0.822 434 A HN 0.544 nan 8.150 nan 0.000 0.447 435 P HA -0.137 nan 4.420 nan 0.000 0.216 435 P C 1.205 178.522 177.300 0.030 0.000 1.150 435 P CA 1.223 64.286 63.100 -0.062 0.000 0.837 435 P CB -0.021 31.608 31.700 -0.118 0.000 0.786 436 E N -0.628 119.606 120.200 0.057 0.000 2.107 436 E HA -0.062 4.287 4.350 -0.002 0.000 0.191 436 E C 2.115 178.737 176.600 0.037 0.000 0.982 436 E CA 0.935 57.367 56.400 0.053 0.000 0.809 436 E CB -0.616 29.115 29.700 0.051 0.000 0.756 436 E HN 0.344 nan 8.360 nan 0.000 0.459 437 I N 0.674 121.274 120.570 0.050 0.000 2.233 437 I HA -0.204 3.965 4.170 -0.002 0.000 0.243 437 I C 2.455 178.589 176.117 0.027 0.000 1.093 437 I CA 0.485 61.811 61.300 0.043 0.000 1.380 437 I CB -0.193 37.861 38.000 0.090 0.000 1.067 437 I HN -0.003 nan 8.210 nan 0.000 0.413 438 I N 1.050 121.640 120.570 0.033 0.000 2.530 438 I HA -0.298 3.871 4.170 -0.002 0.000 0.257 438 I C 2.434 178.557 176.117 0.011 0.000 1.179 438 I CA 1.460 62.771 61.300 0.019 0.000 1.440 438 I CB -0.384 37.620 38.000 0.007 0.000 1.087 438 I HN 0.249 nan 8.210 nan 0.000 0.440 439 Q N 0.623 120.431 119.800 0.013 0.000 1.993 439 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 439 Q C 2.338 178.338 176.000 -0.000 0.000 0.984 439 Q CA 2.894 58.704 55.803 0.011 0.000 0.837 439 Q CB -0.625 28.124 28.738 0.018 0.000 0.902 439 Q HN 0.605 nan 8.270 nan 0.000 0.423 440 S N -0.860 114.833 115.700 -0.011 0.000 2.447 440 S HA -0.080 4.389 4.470 -0.002 0.000 0.233 440 S C 2.006 176.582 174.600 -0.041 0.000 1.006 440 S CA 0.966 59.149 58.200 -0.028 0.000 0.957 440 S CB -0.560 62.616 63.200 -0.041 0.000 0.773 440 S HN 0.209 nan 8.310 nan 0.000 0.507 441 V N 2.557 122.451 119.914 -0.033 0.000 2.295 441 V HA -0.101 4.018 4.120 -0.002 0.000 0.246 441 V C 2.848 178.954 176.094 0.020 0.000 1.049 441 V CA 1.962 64.251 62.300 -0.018 0.000 1.024 441 V CB -1.633 30.202 31.823 0.020 0.000 0.648 441 V HN 0.628 nan 8.190 nan 0.000 0.447 442 G N -0.412 108.396 108.800 0.013 0.000 2.479 442 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.220 442 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.220 442 G C 1.515 176.423 174.900 0.014 0.000 1.115 442 G CA 0.924 46.032 45.100 0.014 0.000 0.757 442 G HN 0.517 nan 8.290 nan 0.000 0.560 443 I N 0.158 120.732 120.570 0.007 0.000 2.202 443 I HA -0.170 3.999 4.170 -0.002 0.000 0.242 443 I C 2.766 178.892 176.117 0.016 0.000 1.091 443 I CA 0.601 61.904 61.300 0.005 0.000 1.368 443 I CB -0.369 37.627 38.000 -0.007 0.000 1.058 443 I HN 0.161 nan 8.210 nan 0.000 0.410 444 C N 0.492 119.806 119.300 0.023 0.000 2.429 444 C HA -0.177 4.282 4.460 -0.002 0.000 0.277 444 C C 2.922 177.960 174.990 0.080 0.000 1.262 444 C CA 0.966 60.018 59.018 0.057 0.000 1.733 444 C CB -0.822 26.971 27.740 0.088 0.000 2.010 444 C HN 0.478 nan 8.230 nan 0.000 0.483 445 M N 0.051 119.697 119.600 0.077 0.000 2.229 445 M HA -0.111 4.368 4.480 -0.002 0.000 0.264 445 M C 2.349 178.667 176.300 0.031 0.000 1.063 445 M CA 1.245 56.576 55.300 0.051 0.000 1.114 445 M CB -0.479 32.143 32.600 0.036 0.000 1.387 445 M HN 0.273 nan 8.290 nan 0.000 0.420 446 K N 0.789 121.205 120.400 0.027 0.000 2.155 446 K HA 0.002 4.321 4.320 -0.002 0.000 0.203 446 K C 1.409 178.023 176.600 0.023 0.000 1.052 446 K CA 1.052 57.351 56.287 0.021 0.000 0.948 446 K CB -0.005 32.503 32.500 0.014 0.000 0.728 446 K HN 0.392 nan 8.250 nan 0.000 0.448 447 M N -0.062 119.554 119.600 0.026 0.000 2.633 447 M HA 0.060 4.539 4.480 -0.002 0.000 0.226 447 M C 0.531 176.848 176.300 0.030 0.000 1.137 447 M CA 0.425 55.741 55.300 0.026 0.000 1.020 447 M CB 0.245 32.860 32.600 0.024 0.000 1.675 447 M HN 0.220 nan 8.290 nan 0.000 0.500 448 G N 1.811 110.629 108.800 0.031 0.000 2.323 448 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.292 448 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.292 448 G C 0.162 175.079 174.900 0.027 0.000 1.040 448 G CA 0.184 45.300 45.100 0.027 0.000 0.942 448 G HN 0.709 nan 8.290 nan 0.000 0.506 449 A N -0.629 122.218 122.820 0.046 0.000 2.425 449 A HA 0.662 4.981 4.320 -0.002 0.000 0.242 449 A C 0.708 178.294 177.584 0.002 0.000 1.077 449 A CA 0.530 52.607 52.037 0.068 0.000 0.781 449 A CB 0.527 19.637 19.000 0.184 0.000 1.020 449 A HN 0.566 nan 8.150 nan 0.000 0.494 450 K N 0.616 121.010 120.400 -0.011 0.000 2.221 450 K HA 0.400 4.719 4.320 -0.002 0.000 0.243 450 K C 0.769 177.263 176.600 -0.176 0.000 0.968 450 K CA -0.773 55.461 56.287 -0.088 0.000 0.846 450 K CB 1.598 34.075 32.500 -0.038 0.000 1.141 450 K HN 0.529 nan 8.250 nan 0.000 0.434 451 I N 1.576 121.987 120.570 -0.265 0.000 2.423 451 I HA -0.293 3.876 4.170 -0.002 0.000 0.254 451 I C 1.664 177.701 176.117 -0.132 0.000 1.151 451 I CA 1.779 62.872 61.300 -0.345 0.000 1.421 451 I CB -0.084 37.692 38.000 -0.374 0.000 1.079 451 I HN 0.708 nan 8.210 nan 0.000 0.431 452 S N -0.611 115.015 115.700 -0.125 0.000 2.399 452 S HA -0.168 4.301 4.470 -0.002 0.000 0.231 452 S C 1.780 176.187 174.600 -0.322 0.000 1.022 452 S CA 1.232 59.244 58.200 -0.314 0.000 0.983 452 S CB -0.604 62.532 63.200 -0.106 0.000 0.803 452 S HN 0.491 nan 8.310 nan 0.000 0.480 453 D N 0.696 121.045 120.400 -0.085 0.000 2.183 453 D HA 0.046 4.685 4.640 -0.002 0.000 0.203 453 D C 1.420 177.776 176.300 0.093 0.000 0.969 453 D CA 0.728 54.738 54.000 0.016 0.000 0.842 453 D CB -0.216 40.645 40.800 0.101 0.000 0.957 453 D HN 0.318 nan 8.370 nan 0.000 0.484 454 F N 1.396 121.249 119.950 -0.162 0.000 2.039 454 F HA -0.127 4.399 4.527 -0.001 0.000 0.294 454 F C 2.408 178.157 175.800 -0.086 0.000 1.130 454 F CA 1.074 59.014 58.000 -0.101 0.000 1.189 454 F CB -1.233 37.723 39.000 -0.074 0.000 0.983 454 F HN 0.210 nan 8.300 nan 0.000 0.471 455 H N -0.952 118.209 119.070 0.152 0.000 2.553 455 H HA 0.155 4.709 4.556 -0.002 0.000 0.269 455 H C 1.233 176.583 175.328 0.038 0.000 1.011 455 H CA 1.029 57.117 56.048 0.066 0.000 1.150 455 H CB -0.480 29.306 29.762 0.040 0.000 1.339 455 H HN 0.316 nan 8.280 nan 0.000 0.604 456 S N -0.281 115.337 115.700 -0.137 0.000 2.524 456 S HA 0.067 4.536 4.470 -0.002 0.000 0.215 456 S C 0.623 175.202 174.600 -0.035 0.000 0.986 456 S CA -0.457 57.698 58.200 -0.074 0.000 0.911 456 S CB 0.046 63.172 63.200 -0.123 0.000 0.805 456 S HN 0.216 nan 8.310 nan 0.000 0.501 457 T N 3.667 118.199 114.554 -0.036 0.000 2.794 457 T HA 0.428 4.777 4.350 -0.002 0.000 0.296 457 T C 0.208 174.893 174.700 -0.026 0.000 0.949 457 T CA -0.361 61.715 62.100 -0.042 0.000 1.101 457 T CB 0.542 69.365 68.868 -0.075 0.000 0.905 457 T HN 0.270 nan 8.240 nan 0.000 0.516 458 I N 2.758 123.313 120.570 -0.025 0.000 2.648 458 I HA 0.210 4.379 4.170 -0.002 0.000 0.284 458 I C 1.479 177.581 176.117 -0.025 0.000 1.153 458 I CA -0.116 61.172 61.300 -0.020 0.000 1.426 458 I CB 0.318 38.307 38.000 -0.019 0.000 1.381 458 I HN 0.683 nan 8.210 nan 0.000 0.571 459 G N 5.252 114.039 108.800 -0.020 0.000 2.634 459 G HA2 0.419 4.378 3.960 -0.002 0.000 0.255 459 G HA3 0.419 4.378 3.960 -0.002 0.000 0.255 459 G C -0.519 174.378 174.900 -0.005 0.000 1.205 459 G CA -0.419 44.670 45.100 -0.018 0.000 0.884 459 G HN 0.413 nan 8.290 nan 0.000 0.549 460 V N 1.831 121.742 119.914 -0.004 0.000 2.313 460 V HA 0.259 4.378 4.120 -0.002 0.000 0.278 460 V C -0.141 175.973 176.094 0.032 0.000 1.017 460 V CA -0.712 61.591 62.300 0.005 0.000 0.823 460 V CB 0.772 32.580 31.823 -0.026 0.000 1.010 460 V HN 0.801 nan 8.190 nan 0.000 0.443 461 H N 6.718 125.755 119.070 -0.055 0.000 2.459 461 H HA 0.598 5.152 4.556 -0.003 0.000 0.332 461 H C -2.349 172.950 175.328 -0.048 0.000 1.094 461 H CA -1.718 54.296 56.048 -0.058 0.000 1.224 461 H CB 2.573 32.303 29.762 -0.053 0.000 1.449 461 H HN 0.521 nan 8.280 nan 0.000 0.484 462 P HA 0.242 nan 4.420 nan 0.000 0.304 462 P C -1.099 176.047 177.300 -0.256 0.000 1.366 462 P CA -0.531 62.209 63.100 -0.600 0.000 0.859 462 P CB 1.680 32.960 31.700 -0.701 0.000 0.961 463 T N -1.998 112.448 114.554 -0.180 0.000 2.865 463 T HA 0.373 4.722 4.350 -0.002 0.000 0.294 463 T C 0.864 175.462 174.700 -0.171 0.000 1.119 463 T CA -0.541 61.471 62.100 -0.147 0.000 1.007 463 T CB 1.087 69.887 68.868 -0.113 0.000 1.225 463 T HN 0.032 nan 8.240 nan 0.000 0.515 464 S N 0.145 115.713 115.700 -0.221 0.000 2.406 464 S HA 0.090 4.559 4.470 -0.002 0.000 0.228 464 S C 2.351 176.773 174.600 -0.296 0.000 1.020 464 S CA 0.794 58.769 58.200 -0.375 0.000 0.965 464 S CB -0.701 61.907 63.200 -0.987 0.000 0.798 464 S HN 0.895 nan 8.310 nan 0.000 0.488 465 A N 2.213 124.921 122.820 -0.186 0.000 1.968 465 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 465 A C 1.968 179.520 177.584 -0.053 0.000 1.169 465 A CA 1.395 53.390 52.037 -0.070 0.000 0.638 465 A CB -0.579 18.390 19.000 -0.052 0.000 0.812 465 A HN 0.726 nan 8.150 nan 0.000 0.446 466 E N -0.093 120.059 120.200 -0.079 0.000 2.331 466 E HA -0.255 4.094 4.350 -0.002 0.000 0.199 466 E C 1.500 178.066 176.600 -0.056 0.000 1.008 466 E CA 1.432 57.795 56.400 -0.061 0.000 0.843 466 E CB -0.213 29.460 29.700 -0.045 0.000 0.761 466 E HN 0.520 nan 8.360 nan 0.000 0.507 467 E N 0.986 121.142 120.200 -0.074 0.000 2.347 467 E HA -0.029 4.320 4.350 -0.002 0.000 0.196 467 E C 1.788 178.430 176.600 0.070 0.000 1.008 467 E CA 0.375 56.742 56.400 -0.055 0.000 0.852 467 E CB -0.192 29.420 29.700 -0.147 0.000 0.783 467 E HN 0.409 nan 8.360 nan 0.000 0.505 468 L N -0.673 120.605 121.223 0.093 0.000 2.191 468 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 468 L C 1.534 178.501 176.870 0.163 0.000 1.103 468 L CA 0.845 55.774 54.840 0.149 0.000 0.769 468 L CB -0.050 42.053 42.059 0.074 0.000 0.908 468 L HN 0.285 nan 8.230 nan 0.000 0.438 469 C N -2.107 117.241 119.300 0.079 0.000 2.754 469 C HA 0.168 4.627 4.460 -0.002 0.000 0.276 469 C C 2.280 177.335 174.990 0.107 0.000 1.264 469 C CA -0.150 58.929 59.018 0.100 0.000 1.700 469 C CB -0.625 27.132 27.740 0.028 0.000 1.885 469 C HN 0.332 nan 8.230 nan 0.000 0.607 470 S N 0.165 115.909 115.700 0.073 0.000 2.512 470 S HA 0.270 4.739 4.470 -0.002 0.000 0.216 470 S C 0.642 175.266 174.600 0.040 0.000 1.006 470 S CA -0.023 58.201 58.200 0.040 0.000 0.915 470 S CB -0.050 63.148 63.200 -0.004 0.000 0.824 470 S HN 0.568 nan 8.310 nan 0.000 0.497 471 M N 2.147 121.787 119.600 0.066 0.000 2.341 471 M HA 0.216 4.695 4.480 -0.002 0.000 0.336 471 M C 1.166 177.470 176.300 0.008 0.000 1.489 471 M CA 0.104 55.447 55.300 0.072 0.000 1.278 471 M CB 0.399 33.053 32.600 0.091 0.000 1.657 471 M HN 0.098 nan 8.290 nan 0.000 0.455 472 R N 0.497 120.997 120.500 0.001 0.000 2.102 472 R HA 0.141 4.480 4.340 -0.002 0.000 0.208 472 R C 0.101 176.466 176.300 0.108 0.000 1.131 472 R CA 0.723 56.742 56.100 -0.135 0.000 1.054 472 R CB 0.494 30.675 30.300 -0.198 0.000 0.954 472 R HN 0.505 nan 8.270 nan 0.000 0.465 473 T N 2.877 117.482 114.554 0.084 0.000 2.767 473 T HA 0.347 4.696 4.350 -0.002 0.000 0.284 473 T C -2.544 172.043 174.700 -0.189 0.000 0.973 473 T CA -1.819 60.276 62.100 -0.009 0.000 0.996 473 T CB 1.781 70.638 68.868 -0.019 0.000 0.927 473 T HN -0.080 nan 8.240 nan 0.000 0.456 474 P HA 0.232 nan 4.420 nan 0.000 0.268 474 P C 0.608 177.550 177.300 -0.598 0.000 1.204 474 P CA -0.287 62.169 63.100 -1.073 0.000 0.768 474 P CB 0.445 31.304 31.700 -1.401 0.000 0.842 475 A N 3.401 125.926 122.820 -0.491 0.000 1.969 475 A HA 0.014 4.333 4.320 -0.002 0.000 0.218 475 A C 0.494 178.023 177.584 -0.092 0.000 1.169 475 A CA 1.610 53.523 52.037 -0.205 0.000 0.635 475 A CB -0.937 18.013 19.000 -0.083 0.000 0.810 475 A HN 0.729 nan 8.150 nan 0.000 0.445 476 Y N -6.132 113.898 120.300 -0.451 0.000 2.965 476 Y HA 0.646 5.195 4.550 -0.002 0.000 0.341 476 Y C -1.027 174.462 175.900 -0.686 0.000 1.443 476 Y CA -2.505 55.343 58.100 -0.419 0.000 1.101 476 Y CB 0.301 38.648 38.460 -0.188 0.000 1.969 476 Y HN -0.083 nan 8.280 nan 0.000 0.419 477 F N -0.654 119.344 119.950 0.081 0.000 2.650 477 F HA 0.686 5.212 4.527 -0.002 0.000 0.320 477 F C -1.460 174.332 175.800 -0.013 0.000 1.091 477 F CA -1.292 56.718 58.000 0.017 0.000 0.962 477 F CB 2.011 41.013 39.000 0.002 0.000 1.363 477 F HN 0.400 nan 8.300 nan 0.000 0.482 478 Y N 0.383 120.851 120.300 0.280 0.000 2.338 478 Y HA 0.368 4.917 4.550 -0.002 0.000 0.333 478 Y C -0.568 175.426 175.900 0.156 0.000 0.968 478 Y CA -0.748 57.467 58.100 0.193 0.000 1.123 478 Y CB 1.912 40.458 38.460 0.143 0.000 1.165 478 Y HN 0.472 nan 8.280 nan 0.000 0.452 479 E N 2.650 122.982 120.200 0.219 0.000 2.070 479 E HA 0.255 4.604 4.350 -0.002 0.000 0.261 479 E C -0.512 176.166 176.600 0.130 0.000 0.926 479 E CA -0.345 56.137 56.400 0.136 0.000 0.760 479 E CB 0.401 30.136 29.700 0.058 0.000 1.133 479 E HN 0.731 nan 8.360 nan 0.000 0.420 480 S N 2.436 118.219 115.700 0.138 0.000 3.356 480 S HA -0.257 4.212 4.470 -0.002 0.000 0.376 480 S C 1.040 175.714 174.600 0.124 0.000 0.924 480 S CA 0.418 58.686 58.200 0.114 0.000 1.316 480 S CB -2.133 61.110 63.200 0.072 0.000 0.922 480 S HN 1.143 nan 8.310 nan 0.000 0.553 481 G N 0.610 109.515 108.800 0.175 0.000 2.268 481 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.240 481 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.240 481 G C -0.028 175.022 174.900 0.249 0.000 1.010 481 G CA 0.477 45.686 45.100 0.181 0.000 0.618 481 G HN 0.880 nan 8.290 nan 0.000 0.516 482 K N 0.712 121.232 120.400 0.200 0.000 2.183 482 K HA 0.424 4.743 4.320 -0.002 0.000 0.274 482 K C 0.244 176.870 176.600 0.044 0.000 1.009 482 K CA -0.882 55.480 56.287 0.125 0.000 0.888 482 K CB 0.861 33.398 32.500 0.060 0.000 1.078 482 K HN 0.040 nan 8.250 nan 0.000 0.459 483 R N 3.838 124.279 120.500 -0.099 0.000 2.609 483 R HA 0.046 4.385 4.340 -0.002 0.000 0.271 483 R C -0.659 175.506 176.300 -0.225 0.000 1.403 483 R CA -0.036 55.807 56.100 -0.429 0.000 1.138 483 R CB -0.757 29.306 30.300 -0.394 0.000 1.142 483 R HN 0.465 nan 8.270 nan 0.000 0.559 484 V N 1.024 120.860 119.914 -0.130 0.000 2.539 484 V HA 0.328 4.447 4.120 -0.002 0.000 0.292 484 V C 1.036 177.166 176.094 0.059 0.000 1.045 484 V CA -0.533 61.752 62.300 -0.024 0.000 0.945 484 V CB 1.936 33.763 31.823 0.008 0.000 0.993 484 V HN 0.558 nan 8.190 nan 0.000 0.464 485 E N 2.030 122.255 120.200 0.043 0.000 2.230 485 E HA 0.097 4.446 4.350 -0.002 0.000 0.192 485 E C 0.354 177.080 176.600 0.210 0.000 0.987 485 E CA 0.651 57.111 56.400 0.101 0.000 0.841 485 E CB 0.508 30.221 29.700 0.021 0.000 0.783 485 E HN 0.754 nan 8.360 nan 0.000 0.481 486 K N -0.122 120.349 120.400 0.118 0.000 2.430 486 K HA 0.383 4.702 4.320 -0.002 0.000 0.268 486 K C -1.619 174.871 176.600 -0.183 0.000 1.043 486 K CA -0.809 55.494 56.287 0.028 0.000 0.899 486 K CB 1.582 34.090 32.500 0.013 0.000 1.472 486 K HN -0.175 nan 8.250 nan 0.000 0.451 487 L N 1.055 122.079 121.223 -0.332 0.000 2.331 487 L HA 0.463 4.801 4.340 -0.002 0.000 0.275 487 L C -0.169 176.595 176.870 -0.176 0.000 1.022 487 L CA 0.085 54.720 54.840 -0.342 0.000 0.812 487 L CB 1.670 43.412 42.059 -0.528 0.000 1.257 487 L HN 0.810 nan 8.230 nan 0.000 0.435 488 S N 0.000 115.622 115.700 -0.130 0.000 2.498 488 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 488 S CA 0.000 58.152 58.200 -0.079 0.000 1.107 488 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 488 S HN 0.000 nan 8.310 nan 0.000 0.517