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_A 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 KRVEK 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 0.000 174.577 174.600 -0.039 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 3 R N 1.472 121.956 120.500 -0.027 0.000 2.643 3 R HA 0.793 5.126 4.340 -0.012 0.000 0.272 3 R C 1.068 177.339 176.300 -0.048 0.000 0.995 3 R CA 0.174 56.262 56.100 -0.019 0.000 1.032 3 R CB -0.004 30.311 30.300 0.025 0.000 1.126 3 R HN 0.425 nan 8.270 nan 0.000 0.505 4 A N 1.151 123.919 122.820 -0.086 0.000 1.883 4 A HA -0.106 4.207 4.320 -0.012 0.000 0.217 4 A C 0.011 177.339 177.584 -0.427 0.000 1.186 4 A CA 1.401 53.269 52.037 -0.282 0.000 0.624 4 A CB -0.397 18.402 19.000 -0.334 0.000 0.822 4 A HN 0.581 nan 8.150 nan 0.000 0.444 5 Y N -1.763 118.558 120.300 0.034 0.000 2.562 5 Y HA 0.383 4.926 4.550 -0.011 0.000 0.343 5 Y C 0.664 176.611 175.900 0.079 0.000 1.025 5 Y CA -1.020 57.107 58.100 0.046 0.000 1.082 5 Y CB 1.288 39.768 38.460 0.035 0.000 1.264 5 Y HN 0.099 nan 8.280 nan 0.000 0.478 6 D N 0.619 121.172 120.400 0.256 0.000 2.183 6 D HA 0.046 4.679 4.640 -0.012 0.000 0.205 6 D C -0.262 176.271 176.300 0.388 0.000 0.962 6 D CA 1.262 55.422 54.000 0.267 0.000 0.849 6 D CB 0.881 41.757 40.800 0.127 0.000 0.978 6 D HN 0.245 nan 8.370 nan 0.000 0.488 7 L N 1.266 122.663 121.223 0.290 0.000 2.476 7 L HA 0.274 4.607 4.340 -0.012 0.000 0.269 7 L C -1.525 175.431 176.870 0.143 0.000 0.965 7 L CA -0.501 54.524 54.840 0.308 0.000 0.845 7 L CB 2.699 44.944 42.059 0.309 0.000 1.259 7 L HN -0.350 nan 8.230 nan 0.000 0.403 8 V N 5.262 125.239 119.914 0.105 0.000 2.350 8 V HA 0.342 4.455 4.120 -0.012 0.000 0.276 8 V C -0.060 176.047 176.094 0.021 0.000 1.028 8 V CA -0.510 61.770 62.300 -0.034 0.000 0.860 8 V CB 1.824 33.588 31.823 -0.098 0.000 0.990 8 V HN 0.434 nan 8.190 nan 0.000 0.453 9 V N 6.911 126.832 119.914 0.012 0.000 2.370 9 V HA 0.388 4.501 4.120 -0.012 0.000 0.279 9 V C -0.132 175.965 176.094 0.006 0.000 1.029 9 V CA -0.595 61.721 62.300 0.026 0.000 0.870 9 V CB 1.322 33.184 31.823 0.066 0.000 0.984 9 V HN 0.609 nan 8.190 nan 0.000 0.451 10 L N 4.980 126.202 121.223 -0.003 0.000 2.278 10 L HA 0.735 5.068 4.340 -0.012 0.000 0.287 10 L C 0.797 177.674 176.870 0.012 0.000 1.072 10 L CA 0.710 55.548 54.840 -0.004 0.000 0.819 10 L CB 0.708 42.764 42.059 -0.004 0.000 1.176 10 L HN 0.985 nan 8.230 nan 0.000 0.435 11 G N 2.857 111.671 108.800 0.023 0.000 3.421 11 G HA2 0.143 4.096 3.960 -0.012 0.000 0.686 11 G HA3 0.143 4.096 3.960 -0.012 0.000 0.686 11 G C -0.159 174.769 174.900 0.048 0.000 1.056 11 G CA -0.492 44.628 45.100 0.033 0.000 0.891 11 G HN 0.917 nan 8.290 nan 0.000 0.514 12 A N 1.993 124.845 122.820 0.054 0.000 3.197 12 A HA 0.749 5.062 4.320 -0.012 0.000 0.263 12 A C 1.358 178.907 177.584 -0.058 0.000 1.524 12 A CA 1.127 53.185 52.037 0.035 0.000 1.176 12 A CB -0.302 18.732 19.000 0.057 0.000 1.096 12 A HN 2.043 nan 8.150 nan 0.000 0.655 13 G N -0.919 107.864 108.800 -0.028 0.000 2.583 13 G HA2 0.392 4.345 3.960 -0.012 0.000 0.280 13 G HA3 0.392 4.345 3.960 -0.012 0.000 0.280 13 G C 1.025 175.899 174.900 -0.043 0.000 1.376 13 G CA 0.365 45.441 45.100 -0.039 0.000 1.043 13 G HN 0.255 nan 8.290 nan 0.000 0.538 14 S N -0.471 115.216 115.700 -0.022 0.000 2.387 14 S HA -0.140 4.323 4.470 -0.012 0.000 0.230 14 S C 2.383 176.989 174.600 0.010 0.000 1.035 14 S CA 1.749 59.944 58.200 -0.007 0.000 1.014 14 S CB -0.472 62.729 63.200 0.002 0.000 0.836 14 S HN 0.781 nan 8.310 nan 0.000 0.466 15 G N 1.012 109.821 108.800 0.014 0.000 2.395 15 G HA2 0.117 4.070 3.960 -0.012 0.000 0.214 15 G HA3 0.117 4.070 3.960 -0.012 0.000 0.214 15 G C 1.451 176.368 174.900 0.029 0.000 1.177 15 G CA 0.682 45.796 45.100 0.023 0.000 0.794 15 G HN 0.545 nan 8.290 nan 0.000 0.532 16 G N 1.118 109.930 108.800 0.020 0.000 2.480 16 G HA2 -0.182 3.771 3.960 -0.012 0.000 0.216 16 G HA3 -0.182 3.771 3.960 -0.012 0.000 0.216 16 G C 1.685 176.632 174.900 0.078 0.000 1.200 16 G CA 0.981 46.105 45.100 0.040 0.000 0.782 16 G HN 0.278 nan 8.290 nan 0.000 0.554 17 L N 0.833 122.081 121.223 0.041 0.000 2.131 17 L HA 0.013 4.346 4.340 -0.012 0.000 0.210 17 L C 2.574 179.515 176.870 0.119 0.000 1.092 17 L CA 1.807 56.674 54.840 0.045 0.000 0.759 17 L CB -0.807 41.195 42.059 -0.095 0.000 0.903 17 L HN 0.371 nan 8.230 nan 0.000 0.435 18 E N -0.367 119.897 120.200 0.106 0.000 2.046 18 E HA -0.127 4.216 4.350 -0.012 0.000 0.190 18 E C 2.222 178.955 176.600 0.222 0.000 0.982 18 E CA 1.402 57.891 56.400 0.147 0.000 0.800 18 E CB -0.158 29.605 29.700 0.106 0.000 0.756 18 E HN 0.330 nan 8.360 nan 0.000 0.449 19 A N 0.407 123.351 122.820 0.207 0.000 1.855 19 A HA -0.001 4.312 4.320 -0.012 0.000 0.215 19 A C 2.488 180.233 177.584 0.269 0.000 1.191 19 A CA 1.821 54.029 52.037 0.286 0.000 0.613 19 A CB -1.504 17.655 19.000 0.266 0.000 0.829 19 A HN 0.420 nan 8.150 nan 0.000 0.442 20 G N -0.966 107.968 108.800 0.224 0.000 2.514 20 G HA2 -0.345 3.608 3.960 -0.012 0.000 0.217 20 G HA3 -0.345 3.608 3.960 -0.012 0.000 0.217 20 G C 1.546 176.559 174.900 0.187 0.000 1.198 20 G CA 1.129 46.352 45.100 0.205 0.000 0.780 20 G HN 0.687 nan 8.290 nan 0.000 0.565 21 W N 1.840 123.159 121.300 0.032 0.000 2.335 21 W HA -0.139 4.514 4.660 -0.012 0.000 0.311 21 W C 2.153 178.685 176.519 0.022 0.000 1.213 21 W CA 1.576 58.919 57.345 -0.003 0.000 1.274 21 W CB -0.405 29.043 29.460 -0.021 0.000 1.148 21 W HN 0.168 nan 8.180 nan 0.000 0.498 22 N N 0.977 119.803 118.700 0.210 0.000 2.058 22 N HA -0.176 4.557 4.740 -0.012 0.000 0.191 22 N C 2.001 177.536 175.510 0.041 0.000 1.037 22 N CA 2.563 55.691 53.050 0.130 0.000 0.848 22 N CB -1.203 37.431 38.487 0.246 0.000 1.021 22 N HN 0.178 nan 8.380 nan 0.000 0.422 23 A N 0.876 123.728 122.820 0.052 0.000 1.908 23 A HA -0.056 4.257 4.320 -0.012 0.000 0.218 23 A C 2.330 179.811 177.584 -0.171 0.000 1.181 23 A CA 2.271 54.240 52.037 -0.114 0.000 0.627 23 A CB -0.819 18.000 19.000 -0.300 0.000 0.818 23 A HN 0.369 nan 8.150 nan 0.000 0.445 24 A N -1.216 121.499 122.820 -0.175 0.000 1.930 24 A HA 0.200 4.513 4.320 -0.012 0.000 0.215 24 A C 2.145 179.547 177.584 -0.303 0.000 1.176 24 A CA 1.662 53.578 52.037 -0.203 0.000 0.632 24 A CB -0.440 18.467 19.000 -0.154 0.000 0.819 24 A HN 0.369 nan 8.150 nan 0.000 0.445 25 V N -0.375 119.249 119.914 -0.483 0.000 2.490 25 V HA -0.097 4.016 4.120 -0.012 0.000 0.238 25 V C 2.682 178.560 176.094 -0.359 0.000 1.056 25 V CA 1.990 63.953 62.300 -0.563 0.000 1.075 25 V CB -1.088 30.076 31.823 -1.097 0.000 0.746 25 V HN 0.663 nan 8.190 nan 0.000 0.479 26 T N -1.754 112.599 114.554 -0.336 0.000 3.035 26 T HA -0.125 4.218 4.350 -0.012 0.000 0.268 26 T C 1.285 175.657 174.700 -0.546 0.000 1.109 26 T CA 1.649 63.524 62.100 -0.375 0.000 1.119 26 T CB -0.286 68.364 68.868 -0.362 0.000 0.900 26 T HN 0.664 nan 8.240 nan 0.000 0.503 27 H N 0.226 119.218 119.070 -0.130 0.000 3.233 27 H HA 0.408 4.956 4.556 -0.012 0.000 0.263 27 H C -0.292 174.958 175.328 -0.130 0.000 1.168 27 H CA -0.842 55.140 56.048 -0.109 0.000 1.159 27 H CB 0.464 30.166 29.762 -0.100 0.000 1.593 27 H HN 0.173 nan 8.280 nan 0.000 0.580 28 K N 1.369 121.722 120.400 -0.078 0.000 4.007 28 K HA -0.211 4.102 4.320 -0.012 0.000 0.279 28 K C -0.841 175.712 176.600 -0.077 0.000 0.919 28 K CA 0.354 56.589 56.287 -0.087 0.000 0.800 28 K CB -0.846 31.614 32.500 -0.066 0.000 1.572 28 K HN 0.141 nan 8.250 nan 0.000 0.443 29 K N 1.105 121.430 120.400 -0.124 0.000 2.281 29 K HA 0.344 4.657 4.320 -0.012 0.000 0.242 29 K C -0.582 175.980 176.600 -0.063 0.000 0.971 29 K CA -0.891 55.311 56.287 -0.141 0.000 0.834 29 K CB 1.118 33.399 32.500 -0.365 0.000 1.181 29 K HN 0.062 nan 8.250 nan 0.000 0.435 30 K N 1.035 121.441 120.400 0.009 0.000 2.338 30 K HA 0.284 4.597 4.320 -0.012 0.000 0.290 30 K C -0.880 175.846 176.600 0.210 0.000 1.069 30 K CA -0.390 55.974 56.287 0.129 0.000 0.941 30 K CB 0.585 33.161 32.500 0.126 0.000 1.023 30 K HN 0.101 nan 8.250 nan 0.000 0.477 31 V N 2.526 122.562 119.914 0.203 0.000 2.444 31 V HA 0.487 4.600 4.120 -0.012 0.000 0.294 31 V C -0.397 175.766 176.094 0.115 0.000 1.022 31 V CA -1.008 61.377 62.300 0.142 0.000 0.850 31 V CB 1.530 33.415 31.823 0.104 0.000 0.992 31 V HN 0.841 nan 8.190 nan 0.000 0.426 32 A N 4.927 127.647 122.820 -0.168 0.000 2.276 32 A HA 0.839 5.152 4.320 -0.012 0.000 0.316 32 A C -0.662 176.836 177.584 -0.143 0.000 1.229 32 A CA -0.495 51.318 52.037 -0.373 0.000 0.851 32 A CB 1.242 19.415 19.000 -1.377 0.000 1.165 32 A HN 0.694 nan 8.150 nan 0.000 0.513 33 V N 3.878 123.839 119.914 0.079 0.000 2.378 33 V HA 0.359 4.472 4.120 -0.012 0.000 0.288 33 V C -0.197 175.946 176.094 0.081 0.000 1.016 33 V CA -0.534 61.848 62.300 0.135 0.000 0.840 33 V CB 1.340 33.386 31.823 0.372 0.000 0.994 33 V HN 0.639 nan 8.190 nan 0.000 0.431 34 V N 4.247 124.160 119.914 -0.002 0.000 2.439 34 V HA 0.621 4.734 4.120 -0.012 0.000 0.282 34 V C -0.205 175.903 176.094 0.022 0.000 1.039 34 V CA -0.130 62.129 62.300 -0.068 0.000 0.913 34 V CB 1.612 33.364 31.823 -0.117 0.000 0.983 34 V HN 0.936 nan 8.190 nan 0.000 0.460 35 D N 2.006 122.429 120.400 0.038 0.000 2.677 35 D HA 0.363 4.996 4.640 -0.012 0.000 0.298 35 D C 0.440 176.694 176.300 -0.077 0.000 1.250 35 D CA -0.444 53.601 54.000 0.075 0.000 0.888 35 D CB 2.814 43.760 40.800 0.244 0.000 1.397 35 D HN 0.142 nan 8.370 nan 0.000 0.461 36 V N 0.054 119.869 119.914 -0.165 0.000 2.407 36 V HA -0.029 4.083 4.120 -0.012 0.000 0.245 36 V C 0.777 176.781 176.094 -0.149 0.000 1.041 36 V CA 1.500 63.564 62.300 -0.394 0.000 1.040 36 V CB -0.299 31.280 31.823 -0.406 0.000 0.671 36 V HN 0.569 nan 8.190 nan 0.000 0.455 37 Q N -2.317 117.500 119.800 0.028 0.000 2.685 37 Q HA 0.712 5.045 4.340 -0.012 0.000 0.301 37 Q C 0.048 176.093 176.000 0.074 0.000 0.924 37 Q CA -0.080 55.770 55.803 0.077 0.000 0.755 37 Q CB 1.756 30.495 28.738 0.002 0.000 1.470 37 Q HN -0.094 nan 8.270 nan 0.000 0.434 38 A N 0.296 123.130 122.820 0.023 0.000 1.956 38 A HA 0.212 4.525 4.320 -0.012 0.000 0.212 38 A C 0.804 178.353 177.584 -0.058 0.000 1.188 38 A CA 1.474 53.447 52.037 -0.106 0.000 0.675 38 A CB -0.028 18.933 19.000 -0.064 0.000 0.845 38 A HN 0.757 nan 8.150 nan 0.000 0.455 39 T N -1.209 113.324 114.554 -0.034 0.000 2.885 39 T HA 0.511 4.854 4.350 -0.012 0.000 0.285 39 T C -0.188 174.484 174.700 -0.045 0.000 1.019 39 T CA -0.338 61.740 62.100 -0.037 0.000 1.010 39 T CB 0.835 69.644 68.868 -0.099 0.000 1.022 39 T HN 0.555 nan 8.240 nan 0.000 0.466 40 H N -0.077 119.016 119.070 0.039 0.000 2.972 40 H HA 0.509 5.056 4.556 -0.015 0.000 0.343 40 H C 0.334 175.683 175.328 0.035 0.000 1.054 40 H CA 0.011 56.111 56.048 0.087 0.000 1.412 40 H CB -0.029 29.823 29.762 0.149 0.000 1.385 40 H HN 1.150 nan 8.280 nan 0.000 0.600 41 G N 3.087 111.864 108.800 -0.039 0.000 2.476 41 G HA2 0.204 4.157 3.960 -0.012 0.000 0.309 41 G HA3 0.204 4.157 3.960 -0.012 0.000 0.309 41 G C -2.564 172.003 174.900 -0.554 0.000 1.575 41 G CA -1.086 43.808 45.100 -0.343 0.000 0.913 41 G HN 0.423 nan 8.290 nan 0.000 0.623 42 P HA -0.122 nan 4.420 nan 0.000 0.217 42 P C -1.180 175.476 177.300 -1.073 0.000 1.158 42 P CA 1.629 64.111 63.100 -1.031 0.000 0.887 42 P CB -0.298 31.057 31.700 -0.575 0.000 0.792 43 P HA -0.125 nan 4.420 nan 0.000 0.216 43 P C 1.109 178.214 177.300 -0.326 0.000 1.150 43 P CA 1.543 64.432 63.100 -0.352 0.000 0.843 43 P CB -0.249 31.340 31.700 -0.185 0.000 0.787 44 L N -6.223 114.814 121.223 -0.310 0.000 2.993 44 L HA 0.266 4.599 4.340 -0.012 0.000 0.264 44 L C 0.624 177.630 176.870 0.228 0.000 1.154 44 L CA -0.045 54.804 54.840 0.016 0.000 0.972 44 L CB 0.197 42.309 42.059 0.089 0.000 1.373 44 L HN -0.156 nan 8.230 nan 0.000 0.564 45 F N -0.561 119.492 119.950 0.171 0.000 2.546 45 F HA -0.405 4.086 4.527 -0.061 0.000 0.723 45 F C 1.417 177.348 175.800 0.219 0.000 0.485 45 F CA 0.870 59.005 58.000 0.224 0.000 0.728 45 F CB -1.851 37.335 39.000 0.310 0.000 1.601 45 F HN 0.067 nan 8.300 nan 0.000 0.271 46 A N 1.377 124.472 122.820 0.458 0.000 2.425 46 A HA 0.699 5.012 4.320 -0.012 0.000 0.242 46 A C 0.371 178.055 177.584 0.166 0.000 1.077 46 A CA 0.813 53.022 52.037 0.286 0.000 0.781 46 A CB 0.320 19.495 19.000 0.293 0.000 1.020 46 A HN 1.596 nan 8.150 nan 0.000 0.494 47 A N 0.403 123.286 122.820 0.104 0.000 3.742 47 A HA 0.634 4.947 4.320 -0.012 0.000 0.282 47 A C -0.952 176.614 177.584 -0.030 0.000 1.117 47 A CA -0.581 51.480 52.037 0.039 0.000 0.624 47 A CB -0.164 18.865 19.000 0.049 0.000 1.548 47 A HN 1.219 nan 8.150 nan 0.000 0.723 48 L N 1.080 122.238 121.223 -0.109 0.000 2.477 48 L HA 0.459 4.792 4.340 -0.012 0.000 0.272 48 L C 1.297 178.021 176.870 -0.243 0.000 1.157 48 L CA 2.342 57.044 54.840 -0.230 0.000 0.889 48 L CB 0.060 41.945 42.059 -0.290 0.000 1.158 48 L HN 1.718 nan 8.230 nan 0.000 0.473 49 G N 1.980 110.546 108.800 -0.390 0.000 2.218 49 G HA2 0.084 4.036 3.960 -0.012 0.000 0.216 49 G HA3 0.084 4.036 3.960 -0.012 0.000 0.216 49 G C 0.829 175.647 174.900 -0.136 0.000 0.994 49 G CA -0.014 44.870 45.100 -0.361 0.000 0.637 49 G HN 1.693 nan 8.290 nan 0.000 0.505 50 G N -1.229 107.526 108.800 -0.074 0.000 2.632 50 G HA2 0.063 4.016 3.960 -0.012 0.000 0.224 50 G HA3 0.063 4.016 3.960 -0.012 0.000 0.224 50 G C 0.865 175.784 174.900 0.032 0.000 1.341 50 G CA 0.876 45.975 45.100 -0.002 0.000 0.880 50 G HN 1.272 nan 8.290 nan 0.000 0.566 51 T N -0.313 114.276 114.554 0.059 0.000 2.708 51 T HA -0.197 4.146 4.350 -0.012 0.000 0.266 51 T C 2.543 177.248 174.700 0.008 0.000 1.037 51 T CA 2.715 64.854 62.100 0.065 0.000 1.146 51 T CB -0.799 68.124 68.868 0.093 0.000 0.865 51 T HN 1.328 nan 8.240 nan 0.000 0.435 52 C N 1.407 120.708 119.300 0.001 0.000 2.363 52 C HA -0.138 4.315 4.460 -0.012 0.000 0.274 52 C C 2.717 177.673 174.990 -0.057 0.000 1.183 52 C CA 1.134 60.138 59.018 -0.023 0.000 1.771 52 C CB -1.285 26.447 27.740 -0.014 0.000 2.059 52 C HN 0.395 nan 8.230 nan 0.000 0.455 53 V N 1.398 121.287 119.914 -0.040 0.000 2.407 53 V HA -0.090 4.023 4.120 -0.012 0.000 0.245 53 V C 2.349 178.385 176.094 -0.096 0.000 1.041 53 V CA 2.269 64.543 62.300 -0.043 0.000 1.040 53 V CB -0.632 31.208 31.823 0.029 0.000 0.671 53 V HN 0.593 nan 8.190 nan 0.000 0.455 54 N N 0.562 119.221 118.700 -0.068 0.000 2.322 54 N HA -0.005 4.728 4.740 -0.012 0.000 0.186 54 N C 1.188 176.572 175.510 -0.210 0.000 1.037 54 N CA 1.827 54.842 53.050 -0.058 0.000 0.869 54 N CB 0.363 38.906 38.487 0.094 0.000 1.036 54 N HN 0.483 nan 8.380 nan 0.000 0.439 55 V N -2.210 117.607 119.914 -0.162 0.000 2.909 55 V HA 0.677 4.789 4.120 -0.012 0.000 0.362 55 V C 0.492 176.484 176.094 -0.171 0.000 1.356 55 V CA -0.365 61.750 62.300 -0.308 0.000 1.195 55 V CB 0.447 32.352 31.823 0.136 0.000 1.256 55 V HN 0.201 nan 8.190 nan 0.000 0.567 56 G N -0.541 108.133 108.800 -0.210 0.000 3.310 56 G HA2 0.193 4.146 3.960 -0.012 0.000 0.174 56 G HA3 0.193 4.146 3.960 -0.012 0.000 0.174 56 G C 1.007 175.890 174.900 -0.028 0.000 1.097 56 G CA 0.470 45.578 45.100 0.013 0.000 0.795 56 G HN 0.315 nan 8.290 nan 0.000 0.670 57 C N -0.097 119.186 119.300 -0.028 0.000 2.385 57 C HA -0.089 4.364 4.460 -0.012 0.000 0.275 57 C C 2.820 177.726 174.990 -0.141 0.000 1.207 57 C CA 2.019 60.997 59.018 -0.066 0.000 1.760 57 C CB -1.121 26.586 27.740 -0.054 0.000 2.051 57 C HN 0.290 nan 8.230 nan 0.000 0.467 58 V N 3.051 122.872 119.914 -0.154 0.000 2.233 58 V HA -0.116 3.997 4.120 -0.012 0.000 0.247 58 V C 0.344 176.311 176.094 -0.211 0.000 1.050 58 V CA 2.900 65.093 62.300 -0.177 0.000 1.010 58 V CB -1.891 29.841 31.823 -0.150 0.000 0.637 58 V HN 0.521 nan 8.190 nan 0.000 0.444 59 P HA -0.171 nan 4.420 nan 0.000 0.219 59 P C 1.625 178.871 177.300 -0.090 0.000 1.150 59 P CA 1.392 64.326 63.100 -0.276 0.000 0.814 59 P CB -0.110 31.243 31.700 -0.578 0.000 0.787 60 K N 1.385 121.784 120.400 -0.002 0.000 2.001 60 K HA -0.213 4.100 4.320 -0.012 0.000 0.214 60 K C 2.133 178.612 176.600 -0.202 0.000 1.050 60 K CA 2.060 58.327 56.287 -0.034 0.000 0.934 60 K CB -0.695 31.782 32.500 -0.038 0.000 0.718 60 K HN -0.131 nan 8.250 nan 0.000 0.443 61 K N 1.036 121.281 120.400 -0.258 0.000 2.103 61 K HA -0.076 4.237 4.320 -0.012 0.000 0.207 61 K C 2.262 178.719 176.600 -0.238 0.000 1.048 61 K CA 1.217 57.294 56.287 -0.349 0.000 0.930 61 K CB -0.320 31.915 32.500 -0.441 0.000 0.716 61 K HN 0.238 nan 8.250 nan 0.000 0.444 62 L N -0.372 120.738 121.223 -0.189 0.000 2.017 62 L HA -0.174 4.159 4.340 -0.012 0.000 0.208 62 L C 2.466 179.265 176.870 -0.118 0.000 1.073 62 L CA 1.611 56.365 54.840 -0.143 0.000 0.745 62 L CB -0.324 41.644 42.059 -0.151 0.000 0.894 62 L HN 0.254 nan 8.230 nan 0.000 0.432 63 M N -1.414 118.094 119.600 -0.154 0.000 2.254 63 M HA -0.140 4.333 4.480 -0.012 0.000 0.265 63 M C 2.226 178.483 176.300 -0.072 0.000 1.066 63 M CA 0.988 56.191 55.300 -0.162 0.000 1.123 63 M CB -0.249 32.196 32.600 -0.258 0.000 1.388 63 M HN 0.041 nan 8.290 nan 0.000 0.425 64 V N 0.288 120.125 119.914 -0.128 0.000 2.343 64 V HA -0.252 3.861 4.120 -0.012 0.000 0.247 64 V C 2.322 178.386 176.094 -0.050 0.000 1.051 64 V CA 2.355 64.600 62.300 -0.091 0.000 1.036 64 V CB -1.151 30.599 31.823 -0.122 0.000 0.654 64 V HN 0.507 nan 8.190 nan 0.000 0.451 65 T N 0.279 114.789 114.554 -0.073 0.000 2.788 65 T HA -0.128 4.215 4.350 -0.012 0.000 0.268 65 T C 1.924 176.622 174.700 -0.005 0.000 1.044 65 T CA 1.494 63.539 62.100 -0.091 0.000 1.139 65 T CB -0.684 68.143 68.868 -0.067 0.000 0.867 65 T HN 0.611 nan 8.240 nan 0.000 0.454 66 G N 1.231 110.136 108.800 0.174 0.000 2.421 66 G HA2 -0.024 3.929 3.960 -0.012 0.000 0.216 66 G HA3 -0.024 3.929 3.960 -0.012 0.000 0.216 66 G C 1.863 176.979 174.900 0.360 0.000 1.171 66 G CA 0.829 46.180 45.100 0.419 0.000 0.775 66 G HN 0.589 nan 8.290 nan 0.000 0.543 67 A N 0.281 123.279 122.820 0.296 0.000 1.902 67 A HA -0.091 4.222 4.320 -0.012 0.000 0.217 67 A C 2.274 179.863 177.584 0.009 0.000 1.181 67 A CA 1.953 54.055 52.037 0.108 0.000 0.623 67 A CB -0.507 18.583 19.000 0.150 0.000 0.818 67 A HN 0.424 nan 8.150 nan 0.000 0.443 68 Q N -1.780 117.993 119.800 -0.045 0.000 2.308 68 Q HA -0.217 4.115 4.340 -0.012 0.000 0.209 68 Q C 1.457 177.357 176.000 -0.167 0.000 0.985 68 Q CA 1.586 57.309 55.803 -0.133 0.000 0.881 68 Q CB -0.314 28.288 28.738 -0.227 0.000 0.917 68 Q HN 0.857 nan 8.270 nan 0.000 0.443 69 Y N -0.608 119.668 120.300 -0.041 0.000 2.421 69 Y HA -0.177 4.365 4.550 -0.013 0.000 0.292 69 Y C 2.084 177.950 175.900 -0.058 0.000 1.136 69 Y CA 0.979 59.044 58.100 -0.057 0.000 1.255 69 Y CB -0.204 38.215 38.460 -0.068 0.000 0.991 69 Y HN 0.206 nan 8.280 nan 0.000 0.552 70 M N 0.225 119.859 119.600 0.057 0.000 2.065 70 M HA -0.292 4.181 4.480 -0.012 0.000 0.259 70 M C 1.218 177.544 176.300 0.043 0.000 1.069 70 M CA 2.411 57.725 55.300 0.022 0.000 1.110 70 M CB -0.205 32.388 32.600 -0.012 0.000 1.328 70 M HN 0.168 nan 8.290 nan 0.000 0.405 71 D N 0.476 120.899 120.400 0.039 0.000 2.123 71 D HA -0.166 4.466 4.640 -0.012 0.000 0.196 71 D C 1.939 178.277 176.300 0.064 0.000 0.992 71 D CA 1.506 55.542 54.000 0.060 0.000 0.833 71 D CB -0.294 40.538 40.800 0.054 0.000 0.954 71 D HN 0.380 nan 8.370 nan 0.000 0.455 72 L N 0.048 121.292 121.223 0.036 0.000 2.141 72 L HA -0.063 4.270 4.340 -0.012 0.000 0.209 72 L C 2.196 179.094 176.870 0.047 0.000 1.094 72 L CA 0.585 55.441 54.840 0.027 0.000 0.763 72 L CB -0.195 41.855 42.059 -0.016 0.000 0.908 72 L HN 0.101 nan 8.230 nan 0.000 0.437 73 I N -0.727 119.883 120.570 0.067 0.000 2.286 73 I HA -0.235 3.928 4.170 -0.012 0.000 0.245 73 I C 2.824 178.988 176.117 0.078 0.000 1.104 73 I CA 0.861 62.194 61.300 0.054 0.000 1.397 73 I CB -0.236 37.791 38.000 0.045 0.000 1.072 73 I HN 0.186 nan 8.210 nan 0.000 0.417 74 R N 1.225 121.775 120.500 0.082 0.000 2.083 74 R HA -0.227 4.106 4.340 -0.012 0.000 0.237 74 R C 2.062 178.441 176.300 0.132 0.000 1.137 74 R CA 1.920 58.078 56.100 0.097 0.000 0.951 74 R CB -0.147 30.206 30.300 0.088 0.000 0.851 74 R HN 0.382 nan 8.270 nan 0.000 0.434 75 E N -0.117 120.171 120.200 0.147 0.000 2.204 75 E HA -0.134 4.209 4.350 -0.012 0.000 0.194 75 E C 1.924 178.704 176.600 0.302 0.000 0.989 75 E CA 1.382 57.909 56.400 0.211 0.000 0.824 75 E CB 0.071 29.892 29.700 0.201 0.000 0.756 75 E HN 0.482 nan 8.360 nan 0.000 0.477 76 S N 0.118 115.958 115.700 0.234 0.000 2.419 76 S HA -0.097 4.366 4.470 -0.012 0.000 0.233 76 S C 2.145 177.023 174.600 0.463 0.000 1.016 76 S CA 0.848 59.240 58.200 0.320 0.000 0.974 76 S CB -0.595 62.658 63.200 0.089 0.000 0.786 76 S HN 0.318 nan 8.310 nan 0.000 0.492 77 G N 2.006 110.987 108.800 0.302 0.000 2.491 77 G HA2 -0.069 3.884 3.960 -0.012 0.000 0.218 77 G HA3 -0.069 3.884 3.960 -0.012 0.000 0.218 77 G C 1.501 176.510 174.900 0.181 0.000 1.180 77 G CA 0.764 46.000 45.100 0.226 0.000 0.774 77 G HN 0.681 nan 8.290 nan 0.000 0.562 78 G N 0.094 108.979 108.800 0.141 0.000 2.475 78 G HA2 -0.153 3.800 3.960 -0.012 0.000 0.220 78 G HA3 -0.153 3.800 3.960 -0.012 0.000 0.220 78 G C 1.450 176.273 174.900 -0.129 0.000 1.125 78 G CA 0.677 45.756 45.100 -0.034 0.000 0.755 78 G HN 0.410 nan 8.290 nan 0.000 0.565 79 F N 0.203 120.228 119.950 0.126 0.000 2.797 79 F HA 0.345 4.865 4.527 -0.012 0.000 0.302 79 F C 2.043 177.851 175.800 0.013 0.000 1.130 79 F CA 0.658 58.731 58.000 0.122 0.000 1.387 79 F CB 0.683 39.827 39.000 0.240 0.000 1.107 79 F HN 0.281 nan 8.300 nan 0.000 0.577 80 G N -1.450 107.421 108.800 0.118 0.000 2.205 80 G HA2 -0.246 3.707 3.960 -0.012 0.000 0.180 80 G HA3 -0.246 3.707 3.960 -0.012 0.000 0.180 80 G C -0.328 174.473 174.900 -0.166 0.000 1.004 80 G CA -0.822 44.224 45.100 -0.090 0.000 0.670 80 G HN 0.223 nan 8.290 nan 0.000 0.496 81 W N 2.581 123.938 121.300 0.095 0.000 2.430 81 W HA 0.613 5.266 4.660 -0.011 0.000 0.380 81 W C 0.416 176.968 176.519 0.054 0.000 1.045 81 W CA -0.478 56.908 57.345 0.069 0.000 1.547 81 W CB 0.311 29.815 29.460 0.072 0.000 1.554 81 W HN 0.160 nan 8.180 nan 0.000 0.378 82 E N 4.719 125.020 120.200 0.169 0.000 2.200 82 E HA 0.500 4.843 4.350 -0.012 0.000 0.283 82 E C 0.366 177.042 176.600 0.127 0.000 1.015 82 E CA -0.325 56.145 56.400 0.117 0.000 0.819 82 E CB 0.726 30.456 29.700 0.050 0.000 1.081 82 E HN 0.380 nan 8.360 nan 0.000 0.397 83 M N 0.117 119.783 119.600 0.110 0.000 2.732 83 M HA 0.394 4.867 4.480 -0.012 0.000 0.272 83 M C -1.474 174.866 176.300 0.067 0.000 1.203 83 M CA -1.080 54.274 55.300 0.090 0.000 0.841 83 M CB 1.617 34.279 32.600 0.103 0.000 1.685 83 M HN 0.083 nan 8.290 nan 0.000 0.492 84 D N 1.720 122.152 120.400 0.052 0.000 2.346 84 D HA 0.208 4.840 4.640 -0.012 0.000 0.267 84 D C 0.517 176.841 176.300 0.040 0.000 1.320 84 D CA 0.513 54.538 54.000 0.041 0.000 0.951 84 D CB 0.586 41.406 40.800 0.034 0.000 1.079 84 D HN 0.595 nan 8.370 nan 0.000 0.509 85 R N 1.812 122.338 120.500 0.043 0.000 2.195 85 R HA 0.016 4.349 4.340 -0.012 0.000 0.197 85 R C 0.221 176.542 176.300 0.035 0.000 0.990 85 R CA -0.037 56.088 56.100 0.042 0.000 1.048 85 R CB 0.366 30.697 30.300 0.052 0.000 0.997 85 R HN 0.441 nan 8.270 nan 0.000 0.502 86 E N 0.195 120.415 120.200 0.033 0.000 2.360 86 E HA 0.072 4.415 4.350 -0.012 0.000 0.269 86 E C -0.167 176.450 176.600 0.027 0.000 1.022 86 E CA 0.125 56.543 56.400 0.029 0.000 0.887 86 E CB 1.181 30.897 29.700 0.027 0.000 0.990 86 E HN -0.023 nan 8.360 nan 0.000 0.426 87 S N 0.927 116.643 115.700 0.027 0.000 3.490 87 S HA -0.202 4.261 4.470 -0.012 0.000 0.301 87 S C -0.279 174.338 174.600 0.028 0.000 1.233 87 S CA 0.793 59.010 58.200 0.027 0.000 0.914 87 S CB -1.571 61.644 63.200 0.026 0.000 1.047 87 S HN 0.632 nan 8.310 nan 0.000 0.602 88 L N 1.632 122.870 121.223 0.027 0.000 2.265 88 L HA 0.569 4.902 4.340 -0.012 0.000 0.289 88 L C -0.158 176.724 176.870 0.019 0.000 1.033 88 L CA -0.251 54.603 54.840 0.023 0.000 0.814 88 L CB 0.656 42.728 42.059 0.021 0.000 1.203 88 L HN 0.409 nan 8.230 nan 0.000 0.423 89 C N 4.218 123.533 119.300 0.024 0.000 2.614 89 C HA 0.694 5.147 4.460 -0.012 0.000 0.320 89 C C -1.931 173.076 174.990 0.028 0.000 1.200 89 C CA -1.044 57.988 59.018 0.023 0.000 1.700 89 C CB 1.407 29.174 27.740 0.045 0.000 2.275 89 C HN 0.666 nan 8.230 nan 0.000 0.492 90 P HA 0.214 nan 4.420 nan 0.000 0.278 90 P C -1.117 176.302 177.300 0.199 0.000 1.258 90 P CA -0.285 62.836 63.100 0.035 0.000 0.811 90 P CB 0.538 32.115 31.700 -0.204 0.000 1.063 91 N N 1.217 120.054 118.700 0.227 0.000 2.437 91 N HA -0.004 4.729 4.740 -0.012 0.000 0.243 91 N C 0.905 176.633 175.510 0.364 0.000 1.041 91 N CA -0.417 52.786 53.050 0.255 0.000 0.940 91 N CB 0.016 38.592 38.487 0.149 0.000 1.133 91 N HN 0.585 nan 8.380 nan 0.000 0.506 92 W N 5.675 127.098 121.300 0.205 0.000 2.381 92 W HA -0.096 4.554 4.660 -0.017 0.000 0.301 92 W C 0.798 177.323 176.519 0.010 0.000 1.205 92 W CA 1.045 58.444 57.345 0.090 0.000 1.285 92 W CB 0.245 29.767 29.460 0.103 0.000 1.133 92 W HN 0.530 nan 8.180 nan 0.000 0.521 93 K N -0.029 120.495 120.400 0.207 0.000 2.063 93 K HA -0.193 4.120 4.320 -0.012 0.000 0.208 93 K C 2.047 178.622 176.600 -0.042 0.000 1.048 93 K CA 2.472 58.813 56.287 0.089 0.000 0.928 93 K CB -1.031 31.566 32.500 0.161 0.000 0.713 93 K HN 0.200 nan 8.250 nan 0.000 0.442 94 T N 0.237 114.785 114.554 -0.010 0.000 2.951 94 T HA -0.081 4.262 4.350 -0.012 0.000 0.268 94 T C 1.935 176.572 174.700 -0.105 0.000 1.073 94 T CA 0.641 62.721 62.100 -0.034 0.000 1.134 94 T CB -0.175 68.696 68.868 0.005 0.000 0.884 94 T HN 0.105 nan 8.240 nan 0.000 0.479 95 L N 0.740 121.848 121.223 -0.191 0.000 2.005 95 L HA 0.120 4.453 4.340 -0.012 0.000 0.207 95 L C 2.375 179.008 176.870 -0.396 0.000 1.072 95 L CA 1.537 56.185 54.840 -0.320 0.000 0.744 95 L CB -0.592 41.124 42.059 -0.571 0.000 0.895 95 L HN 0.152 nan 8.230 nan 0.000 0.433 96 I N 0.290 120.534 120.570 -0.544 0.000 2.286 96 I HA -0.265 3.897 4.170 -0.012 0.000 0.248 96 I C 2.681 178.681 176.117 -0.196 0.000 1.115 96 I CA 1.364 62.406 61.300 -0.429 0.000 1.392 96 I CB -1.857 35.874 38.000 -0.448 0.000 1.065 96 I HN 0.423 nan 8.210 nan 0.000 0.418 97 A N 1.272 124.009 122.820 -0.137 0.000 1.841 97 A HA -0.189 4.124 4.320 -0.012 0.000 0.216 97 A C 2.610 180.154 177.584 -0.066 0.000 1.199 97 A CA 2.429 54.432 52.037 -0.057 0.000 0.621 97 A CB -1.030 17.949 19.000 -0.035 0.000 0.835 97 A HN 0.407 nan 8.150 nan 0.000 0.445 98 A N -0.606 122.159 122.820 -0.092 0.000 1.940 98 A HA -0.192 4.121 4.320 -0.012 0.000 0.219 98 A C 2.174 179.692 177.584 -0.110 0.000 1.176 98 A CA 2.118 54.103 52.037 -0.087 0.000 0.631 98 A CB -0.457 18.492 19.000 -0.086 0.000 0.814 98 A HN 0.471 nan 8.150 nan 0.000 0.446 99 K N 0.163 120.468 120.400 -0.159 0.000 2.026 99 K HA -0.187 4.126 4.320 -0.012 0.000 0.208 99 K C 1.564 178.048 176.600 -0.194 0.000 1.048 99 K CA 1.759 57.928 56.287 -0.197 0.000 0.929 99 K CB -0.478 31.867 32.500 -0.258 0.000 0.713 99 K HN 0.451 nan 8.250 nan 0.000 0.439 100 N N 1.606 120.226 118.700 -0.133 0.000 2.104 100 N HA -0.184 4.549 4.740 -0.012 0.000 0.190 100 N C 1.796 177.326 175.510 0.033 0.000 1.024 100 N CA 1.135 54.162 53.050 -0.038 0.000 0.853 100 N CB -0.229 38.355 38.487 0.162 0.000 1.008 100 N HN 0.318 nan 8.380 nan 0.000 0.424 101 K N 0.900 121.301 120.400 0.001 0.000 2.032 101 K HA -0.084 4.229 4.320 -0.012 0.000 0.209 101 K C 1.889 178.477 176.600 -0.020 0.000 1.048 101 K CA 1.057 57.347 56.287 0.004 0.000 0.927 101 K CB -0.039 32.451 32.500 -0.016 0.000 0.712 101 K HN -0.098 nan 8.250 nan 0.000 0.441 102 V N 0.510 120.385 119.914 -0.064 0.000 2.295 102 V HA -0.232 3.880 4.120 -0.012 0.000 0.246 102 V C 2.298 178.341 176.094 -0.085 0.000 1.049 102 V CA 1.650 63.901 62.300 -0.081 0.000 1.024 102 V CB -0.186 31.574 31.823 -0.105 0.000 0.648 102 V HN 0.181 nan 8.190 nan 0.000 0.447 103 V N 0.566 120.398 119.914 -0.136 0.000 2.295 103 V HA -0.274 3.839 4.120 -0.012 0.000 0.246 103 V C 2.346 178.455 176.094 0.026 0.000 1.049 103 V CA 2.441 64.653 62.300 -0.147 0.000 1.024 103 V CB -1.038 30.530 31.823 -0.425 0.000 0.648 103 V HN 0.622 nan 8.190 nan 0.000 0.447 104 N N 0.850 119.627 118.700 0.129 0.000 2.104 104 N HA -0.193 4.540 4.740 -0.012 0.000 0.190 104 N C 2.053 177.608 175.510 0.074 0.000 1.024 104 N CA 1.903 55.068 53.050 0.192 0.000 0.853 104 N CB -0.323 38.279 38.487 0.191 0.000 1.008 104 N HN 0.579 nan 8.380 nan 0.000 0.424 105 S N -0.377 115.338 115.700 0.025 0.000 2.399 105 S HA -0.085 4.378 4.470 -0.012 0.000 0.231 105 S C 2.051 176.630 174.600 -0.035 0.000 1.022 105 S CA 0.899 59.092 58.200 -0.012 0.000 0.983 105 S CB -0.597 62.583 63.200 -0.033 0.000 0.803 105 S HN 0.406 nan 8.310 nan 0.000 0.480 106 I N 2.228 122.781 120.570 -0.029 0.000 2.286 106 I HA -0.120 4.042 4.170 -0.012 0.000 0.245 106 I C 2.414 178.553 176.117 0.037 0.000 1.104 106 I CA 1.197 62.465 61.300 -0.054 0.000 1.397 106 I CB -0.670 37.310 38.000 -0.033 0.000 1.072 106 I HN 0.376 nan 8.210 nan 0.000 0.417 107 N N 0.545 119.308 118.700 0.104 0.000 2.094 107 N HA -0.268 4.465 4.740 -0.012 0.000 0.191 107 N C 1.788 177.352 175.510 0.089 0.000 1.023 107 N CA 1.313 54.443 53.050 0.133 0.000 0.857 107 N CB -0.072 38.480 38.487 0.107 0.000 1.013 107 N HN 0.228 nan 8.380 nan 0.000 0.426 108 E N 0.575 120.797 120.200 0.037 0.000 2.072 108 E HA -0.109 4.234 4.350 -0.012 0.000 0.191 108 E C 1.969 178.563 176.600 -0.010 0.000 0.985 108 E CA 0.763 57.172 56.400 0.014 0.000 0.801 108 E CB -0.319 29.381 29.700 0.000 0.000 0.750 108 E HN 0.179 nan 8.360 nan 0.000 0.452 109 S N -1.183 114.470 115.700 -0.077 0.000 2.400 109 S HA -0.197 4.266 4.470 -0.012 0.000 0.232 109 S C 1.730 176.212 174.600 -0.197 0.000 1.025 109 S CA 1.103 59.198 58.200 -0.175 0.000 0.993 109 S CB -0.366 62.655 63.200 -0.298 0.000 0.808 109 S HN 0.371 nan 8.310 nan 0.000 0.478 110 Y N 1.309 121.574 120.300 -0.058 0.000 2.420 110 Y HA 0.277 4.820 4.550 -0.012 0.000 0.292 110 Y C 2.416 178.338 175.900 0.038 0.000 1.119 110 Y CA 0.562 58.627 58.100 -0.059 0.000 1.229 110 Y CB -0.182 38.241 38.460 -0.062 0.000 1.026 110 Y HN 0.230 nan 8.280 nan 0.000 0.554 111 K N -0.158 120.348 120.400 0.177 0.000 2.025 111 K HA -0.156 4.157 4.320 -0.012 0.000 0.207 111 K C 2.308 179.012 176.600 0.173 0.000 1.049 111 K CA 1.756 58.139 56.287 0.161 0.000 0.933 111 K CB -0.299 32.246 32.500 0.075 0.000 0.714 111 K HN 0.339 nan 8.250 nan 0.000 0.438 112 S N 1.097 116.854 115.700 0.095 0.000 2.423 112 S HA -0.154 4.309 4.470 -0.012 0.000 0.231 112 S C 2.010 176.662 174.600 0.087 0.000 1.014 112 S CA 0.818 59.064 58.200 0.076 0.000 0.965 112 S CB -0.207 63.010 63.200 0.028 0.000 0.785 112 S HN 0.254 nan 8.310 nan 0.000 0.495 113 M N 0.085 119.723 119.600 0.063 0.000 2.080 113 M HA -0.065 4.407 4.480 -0.012 0.000 0.260 113 M C 1.572 177.923 176.300 0.085 0.000 1.068 113 M CA 1.734 57.060 55.300 0.043 0.000 1.109 113 M CB -0.382 32.187 32.600 -0.052 0.000 1.342 113 M HN 0.368 nan 8.290 nan 0.000 0.405 114 F N 0.606 120.649 119.950 0.155 0.000 2.134 114 F HA -0.094 4.426 4.527 -0.012 0.000 0.299 114 F C 2.706 178.572 175.800 0.111 0.000 1.097 114 F CA 1.588 59.676 58.000 0.148 0.000 1.264 114 F CB -1.034 38.051 39.000 0.143 0.000 1.001 114 F HN 0.257 nan 8.300 nan 0.000 0.479 115 A N -0.285 122.699 122.820 0.274 0.000 1.933 115 A HA -0.175 4.138 4.320 -0.012 0.000 0.218 115 A C 1.709 179.368 177.584 0.124 0.000 1.175 115 A CA 2.113 54.249 52.037 0.166 0.000 0.628 115 A CB -0.666 18.407 19.000 0.122 0.000 0.814 115 A HN 0.298 nan 8.150 nan 0.000 0.444 116 D N -0.978 119.493 120.400 0.118 0.000 2.333 116 D HA 0.078 4.711 4.640 -0.012 0.000 0.208 116 D C 0.047 176.396 176.300 0.082 0.000 0.984 116 D CA 0.708 54.761 54.000 0.088 0.000 0.873 116 D CB -0.031 40.817 40.800 0.080 0.000 0.935 116 D HN 0.235 nan 8.370 nan 0.000 0.521 117 T N 1.322 115.936 114.554 0.100 0.000 2.744 117 T HA 0.293 4.636 4.350 -0.012 0.000 0.291 117 T C 0.068 174.796 174.700 0.047 0.000 0.957 117 T CA -0.503 61.621 62.100 0.038 0.000 1.002 117 T CB 1.606 70.479 68.868 0.010 0.000 0.919 117 T HN -0.091 nan 8.240 nan 0.000 0.468 118 E N 1.299 121.500 120.200 0.002 0.000 2.283 118 E HA 0.492 4.835 4.350 -0.012 0.000 0.278 118 E C 1.148 177.750 176.600 0.003 0.000 1.027 118 E CA 0.108 56.520 56.400 0.020 0.000 0.843 118 E CB 1.071 30.773 29.700 0.004 0.000 1.062 118 E HN 0.892 nan 8.360 nan 0.000 0.401 119 G N 2.933 111.766 108.800 0.054 0.000 2.397 119 G HA2 -0.256 3.696 3.960 -0.012 0.000 0.211 119 G HA3 -0.256 3.696 3.960 -0.012 0.000 0.211 119 G C 0.082 175.069 174.900 0.145 0.000 1.077 119 G CA -0.565 44.573 45.100 0.065 0.000 0.649 119 G HN 0.434 nan 8.290 nan 0.000 0.511 120 L N 2.369 123.690 121.223 0.163 0.000 2.326 120 L HA 0.609 4.942 4.340 -0.012 0.000 0.278 120 L C 0.442 177.590 176.870 0.463 0.000 1.092 120 L CA 0.219 55.257 54.840 0.330 0.000 0.810 120 L CB 1.529 43.752 42.059 0.275 0.000 1.153 120 L HN 0.603 nan 8.230 nan 0.000 0.439 121 S N 2.657 118.640 115.700 0.471 0.000 2.536 121 S HA 0.495 4.957 4.470 -0.012 0.000 0.271 121 S C -0.997 173.484 174.600 -0.198 0.000 1.134 121 S CA -0.801 57.505 58.200 0.177 0.000 0.897 121 S CB 1.763 65.054 63.200 0.151 0.000 1.094 121 S HN 0.353 nan 8.310 nan 0.000 0.473 122 F N 3.288 122.698 119.950 -0.900 0.000 2.408 122 F HA 0.539 5.057 4.527 -0.014 0.000 0.344 122 F C -0.256 175.167 175.800 -0.628 0.000 1.112 122 F CA -0.514 56.909 58.000 -0.961 0.000 1.096 122 F CB 0.863 39.086 39.000 -1.294 0.000 1.129 122 F HN 0.740 nan 8.300 nan 0.000 0.486 123 H N 7.804 126.235 119.070 -1.066 0.000 2.860 123 H HA 0.240 4.789 4.556 -0.013 0.000 0.312 123 H C -0.633 174.072 175.328 -1.039 0.000 0.995 123 H CA -0.726 54.814 56.048 -0.846 0.000 1.311 123 H CB 1.738 31.230 29.762 -0.449 0.000 1.478 123 H HN 0.668 nan 8.280 nan 0.000 0.508 124 M N 3.549 122.573 119.600 -0.960 0.000 2.120 124 M HA 0.412 4.884 4.480 -0.012 0.000 0.354 124 M C -0.015 176.082 176.300 -0.339 0.000 1.287 124 M CA 0.523 55.415 55.300 -0.679 0.000 1.103 124 M CB 0.279 32.619 32.600 -0.433 0.000 1.623 124 M HN 0.912 nan 8.290 nan 0.000 0.471 125 G N 3.605 112.209 108.800 -0.326 0.000 2.356 125 G HA2 0.163 4.116 3.960 -0.012 0.000 0.288 125 G HA3 0.163 4.116 3.960 -0.012 0.000 0.288 125 G C -1.942 172.720 174.900 -0.397 0.000 1.302 125 G CA -1.044 43.890 45.100 -0.278 0.000 0.887 125 G HN 0.546 nan 8.290 nan 0.000 0.521 126 F N 1.984 121.898 119.950 -0.061 0.000 2.334 126 F HA 0.550 5.068 4.527 -0.015 0.000 0.367 126 F C 1.232 176.994 175.800 -0.063 0.000 1.115 126 F CA 0.182 58.146 58.000 -0.060 0.000 1.116 126 F CB 1.614 40.575 39.000 -0.065 0.000 1.230 126 F HN 0.665 nan 8.300 nan 0.000 0.484 127 G N 1.965 110.796 108.800 0.051 0.000 2.442 127 G HA2 0.544 4.497 3.960 -0.012 0.000 0.249 127 G HA3 0.544 4.497 3.960 -0.012 0.000 0.249 127 G C -0.896 174.023 174.900 0.031 0.000 1.263 127 G CA -0.184 44.923 45.100 0.012 0.000 0.846 127 G HN 0.867 nan 8.290 nan 0.000 0.555 128 A N 1.836 124.661 122.820 0.009 0.000 2.549 128 A HA 0.679 4.992 4.320 -0.012 0.000 0.297 128 A C -0.476 177.104 177.584 -0.006 0.000 1.061 128 A CA -0.702 51.335 52.037 0.001 0.000 0.690 128 A CB 1.154 20.150 19.000 -0.007 0.000 1.287 128 A HN 0.692 nan 8.150 nan 0.000 0.402 129 L N 1.092 122.310 121.223 -0.007 0.000 2.395 129 L HA 0.380 4.713 4.340 -0.012 0.000 0.269 129 L C 1.122 177.990 176.870 -0.004 0.000 1.133 129 L CA -0.173 54.664 54.840 -0.005 0.000 0.812 129 L CB 1.415 43.471 42.059 -0.005 0.000 1.125 129 L HN 1.044 nan 8.230 nan 0.000 0.452 130 Q N 0.853 120.656 119.800 0.004 0.000 2.580 130 Q HA 0.088 4.421 4.340 -0.012 0.000 0.239 130 Q C -0.703 175.305 176.000 0.014 0.000 0.873 130 Q CA 0.684 56.493 55.803 0.008 0.000 0.951 130 Q CB 0.826 29.573 28.738 0.015 0.000 1.172 130 Q HN 0.895 nan 8.270 nan 0.000 0.616 131 D N -2.894 117.519 120.400 0.022 0.000 2.921 131 D HA 0.406 5.039 4.640 -0.012 0.000 0.329 131 D C 0.085 176.389 176.300 0.007 0.000 1.293 131 D CA -0.107 53.908 54.000 0.025 0.000 0.964 131 D CB -0.258 40.572 40.800 0.050 0.000 1.435 131 D HN -0.036 nan 8.370 nan 0.000 0.548 132 A N -1.256 121.562 122.820 -0.005 0.000 2.076 132 A HA -0.159 4.154 4.320 -0.012 0.000 0.220 132 A C 1.092 178.456 177.584 -0.366 0.000 1.160 132 A CA 1.411 53.355 52.037 -0.155 0.000 0.653 132 A CB -0.823 18.088 19.000 -0.149 0.000 0.801 132 A HN 0.600 nan 8.150 nan 0.000 0.455 133 H N -2.211 116.866 119.070 0.013 0.000 3.398 133 H HA 0.144 4.693 4.556 -0.012 0.000 0.260 133 H C -0.656 174.687 175.328 0.025 0.000 1.189 133 H CA 0.351 56.408 56.048 0.016 0.000 1.145 133 H CB 0.701 30.463 29.762 0.000 0.000 1.599 133 H HN 0.297 nan 8.280 nan 0.000 0.615 134 T N 2.460 117.074 114.554 0.100 0.000 2.833 134 T HA 0.346 4.689 4.350 -0.012 0.000 0.297 134 T C 0.065 174.783 174.700 0.031 0.000 1.015 134 T CA -0.381 61.759 62.100 0.067 0.000 0.963 134 T CB 2.285 71.188 68.868 0.058 0.000 0.955 134 T HN -0.136 nan 8.240 nan 0.000 0.449 135 V N 4.074 123.998 119.914 0.017 0.000 2.427 135 V HA 0.463 4.575 4.120 -0.012 0.000 0.286 135 V C -0.029 176.054 176.094 -0.018 0.000 1.034 135 V CA -0.734 61.559 62.300 -0.011 0.000 0.893 135 V CB 1.708 33.508 31.823 -0.038 0.000 0.982 135 V HN 0.668 nan 8.190 nan 0.000 0.452 136 V N 5.728 125.633 119.914 -0.014 0.000 2.334 136 V HA 0.322 4.434 4.120 -0.012 0.000 0.281 136 V C -0.027 176.060 176.094 -0.012 0.000 1.016 136 V CA -0.610 61.685 62.300 -0.009 0.000 0.832 136 V CB 1.700 33.523 31.823 -0.001 0.000 0.999 136 V HN 0.624 nan 8.190 nan 0.000 0.439 137 V N 6.974 126.874 119.914 -0.022 0.000 2.455 137 V HA 0.403 4.516 4.120 -0.012 0.000 0.273 137 V C 0.570 176.670 176.094 0.010 0.000 1.045 137 V CA -0.259 62.029 62.300 -0.020 0.000 0.976 137 V CB 0.611 32.399 31.823 -0.058 0.000 0.993 137 V HN 0.792 nan 8.190 nan 0.000 0.475 138 R N 3.312 123.842 120.500 0.050 0.000 2.856 138 R HA 0.440 4.773 4.340 -0.012 0.000 0.258 138 R C 0.922 177.298 176.300 0.126 0.000 1.066 138 R CA -0.929 55.211 56.100 0.066 0.000 1.045 138 R CB 1.624 31.954 30.300 0.050 0.000 1.178 138 R HN 0.731 nan 8.270 nan 0.000 0.499 139 K N -0.552 119.913 120.400 0.109 0.000 2.365 139 K HA 0.087 4.400 4.320 -0.012 0.000 0.197 139 K C 0.807 177.567 176.600 0.267 0.000 1.042 139 K CA 0.407 56.783 56.287 0.148 0.000 0.987 139 K CB 0.425 32.969 32.500 0.073 0.000 0.779 139 K HN 0.252 nan 8.250 nan 0.000 0.484 140 S N -0.164 115.618 115.700 0.137 0.000 2.667 140 S HA 0.173 4.636 4.470 -0.012 0.000 0.292 140 S C 0.250 174.578 174.600 -0.454 0.000 1.126 140 S CA -0.774 57.342 58.200 -0.140 0.000 0.881 140 S CB 2.028 65.158 63.200 -0.117 0.000 1.132 140 S HN 0.239 nan 8.310 nan 0.000 0.492 141 E N 0.571 120.254 120.200 -0.862 0.000 2.152 141 E HA -0.049 4.294 4.350 -0.012 0.000 0.192 141 E C -0.229 176.176 176.600 -0.325 0.000 0.983 141 E CA 0.523 56.519 56.400 -0.673 0.000 0.818 141 E CB 0.027 29.309 29.700 -0.696 0.000 0.758 141 E HN 0.648 nan 8.360 nan 0.000 0.467 142 D N 0.740 120.986 120.400 -0.257 0.000 2.479 142 D HA -0.056 4.577 4.640 -0.012 0.000 0.257 142 D C -2.033 174.167 176.300 -0.166 0.000 1.230 142 D CA -1.384 52.517 54.000 -0.165 0.000 0.912 142 D CB 1.048 41.792 40.800 -0.092 0.000 1.130 142 D HN -0.012 nan 8.370 nan 0.000 0.515 143 P HA 0.012 nan 4.420 nan 0.000 0.263 143 P C 0.006 177.089 177.300 -0.362 0.000 1.386 143 P CA 0.445 63.378 63.100 -0.279 0.000 0.797 143 P CB 0.092 31.603 31.700 -0.316 0.000 1.381 144 H N -2.400 116.649 119.070 -0.034 0.000 3.170 144 H HA 0.176 4.724 4.556 -0.013 0.000 0.264 144 H C 0.989 176.305 175.328 -0.021 0.000 1.113 144 H CA 0.101 56.135 56.048 -0.024 0.000 1.194 144 H CB 0.185 29.932 29.762 -0.024 0.000 1.553 144 H HN 0.161 nan 8.280 nan 0.000 0.538 145 S N 0.947 116.682 115.700 0.059 0.000 2.596 145 S HA 0.020 4.483 4.470 -0.012 0.000 0.260 145 S C 0.138 174.759 174.600 0.035 0.000 1.336 145 S CA -0.721 57.500 58.200 0.035 0.000 0.993 145 S CB 1.162 64.367 63.200 0.008 0.000 0.923 145 S HN 0.008 nan 8.310 nan 0.000 0.567 146 D N 0.861 121.279 120.400 0.030 0.000 2.455 146 D HA 0.187 4.820 4.640 -0.012 0.000 0.241 146 D C -0.204 176.110 176.300 0.024 0.000 1.138 146 D CA -0.098 53.918 54.000 0.026 0.000 0.877 146 D CB 0.702 41.514 40.800 0.020 0.000 1.187 146 D HN 0.386 nan 8.370 nan 0.000 0.451 147 V N 4.248 124.174 119.914 0.021 0.000 2.439 147 V HA 0.003 4.116 4.120 -0.012 0.000 0.271 147 V C 1.634 177.736 176.094 0.013 0.000 1.040 147 V CA -0.027 62.283 62.300 0.017 0.000 1.002 147 V CB 0.602 32.434 31.823 0.016 0.000 1.000 147 V HN 0.465 nan 8.190 nan 0.000 0.477 148 L N 3.405 124.634 121.223 0.009 0.000 2.102 148 L HA 0.201 4.534 4.340 -0.012 0.000 0.202 148 L C 1.005 177.879 176.870 0.005 0.000 1.076 148 L CA 1.202 56.042 54.840 0.001 0.000 0.761 148 L CB 0.170 42.222 42.059 -0.013 0.000 0.921 148 L HN 0.667 nan 8.230 nan 0.000 0.444 149 E N -1.610 118.593 120.200 0.006 0.000 2.433 149 E HA 0.395 4.738 4.350 -0.012 0.000 0.273 149 E C -1.199 175.409 176.600 0.012 0.000 0.950 149 E CA -0.554 55.857 56.400 0.020 0.000 0.796 149 E CB 2.280 32.001 29.700 0.035 0.000 1.330 149 E HN -0.215 nan 8.360 nan 0.000 0.455 150 T N 1.637 116.207 114.554 0.027 0.000 2.985 150 T HA 0.336 4.678 4.350 -0.012 0.000 0.315 150 T C -0.701 174.029 174.700 0.049 0.000 1.001 150 T CA -0.574 61.541 62.100 0.026 0.000 1.016 150 T CB 0.123 69.007 68.868 0.027 0.000 0.993 150 T HN 0.198 nan 8.240 nan 0.000 0.454 151 L N 3.217 124.459 121.223 0.033 0.000 2.255 151 L HA 0.469 4.802 4.340 -0.012 0.000 0.289 151 L C 0.215 177.159 176.870 0.124 0.000 1.046 151 L CA -0.922 53.971 54.840 0.087 0.000 0.816 151 L CB 0.592 42.596 42.059 -0.092 0.000 1.197 151 L HN 0.526 nan 8.230 nan 0.000 0.427 152 D N 2.371 122.871 120.400 0.166 0.000 2.317 152 D HA 0.309 4.942 4.640 -0.012 0.000 0.252 152 D C -0.317 176.102 176.300 0.198 0.000 1.174 152 D CA 0.186 54.268 54.000 0.137 0.000 0.866 152 D CB 1.250 42.092 40.800 0.071 0.000 1.127 152 D HN 0.463 nan 8.370 nan 0.000 0.467 153 T N 2.363 117.035 114.554 0.196 0.000 2.883 153 T HA 0.231 4.574 4.350 -0.012 0.000 0.301 153 T C 0.598 175.447 174.700 0.248 0.000 1.158 153 T CA -0.606 61.629 62.100 0.225 0.000 1.007 153 T CB 1.519 70.508 68.868 0.201 0.000 1.186 153 T HN 0.315 nan 8.240 nan 0.000 0.499 154 E N 1.364 121.688 120.200 0.206 0.000 2.033 154 E HA 0.073 4.416 4.350 -0.012 0.000 0.189 154 E C -0.422 176.086 176.600 -0.154 0.000 0.979 154 E CA 1.252 57.695 56.400 0.072 0.000 0.802 154 E CB 0.147 29.863 29.700 0.027 0.000 0.763 154 E HN 0.636 nan 8.360 nan 0.000 0.449 155 Y N -0.552 119.888 120.300 0.232 0.000 2.446 155 Y HA 0.442 4.985 4.550 -0.012 0.000 0.345 155 Y C 0.003 176.013 175.900 0.185 0.000 0.984 155 Y CA -0.667 57.561 58.100 0.212 0.000 1.058 155 Y CB 1.647 40.283 38.460 0.294 0.000 1.220 155 Y HN -0.186 nan 8.280 nan 0.000 0.455 156 I N 4.452 125.201 120.570 0.299 0.000 2.362 156 I HA 0.293 4.456 4.170 -0.012 0.000 0.289 156 I C -1.275 174.946 176.117 0.174 0.000 0.994 156 I CA -0.807 60.600 61.300 0.178 0.000 1.158 156 I CB 1.581 39.631 38.000 0.083 0.000 1.315 156 I HN 0.323 nan 8.210 nan 0.000 0.451 157 L N 8.572 129.842 121.223 0.079 0.000 2.325 157 L HA 0.582 4.915 4.340 -0.012 0.000 0.281 157 L C -0.697 176.147 176.870 -0.043 0.000 1.004 157 L CA -0.156 54.648 54.840 -0.061 0.000 0.823 157 L CB 1.156 43.038 42.059 -0.295 0.000 1.236 157 L HN 0.389 nan 8.230 nan 0.000 0.415 158 I N 5.582 126.133 120.570 -0.030 0.000 2.325 158 I HA 0.555 4.718 4.170 -0.012 0.000 0.291 158 I C 0.502 176.604 176.117 -0.025 0.000 1.019 158 I CA -0.020 61.272 61.300 -0.014 0.000 1.302 158 I CB 1.441 39.443 38.000 0.002 0.000 1.401 158 I HN 0.815 nan 8.210 nan 0.000 0.485 159 A N 3.389 126.202 122.820 -0.011 0.000 3.106 159 A HA 0.225 4.538 4.320 -0.012 0.000 0.227 159 A C 0.794 178.390 177.584 0.020 0.000 0.920 159 A CA -0.280 51.756 52.037 -0.002 0.000 1.088 159 A CB -0.357 18.634 19.000 -0.016 0.000 1.233 159 A HN 0.727 nan 8.150 nan 0.000 0.503 160 T N -3.230 111.341 114.554 0.027 0.000 3.129 160 T HA 0.440 4.783 4.350 -0.012 0.000 0.251 160 T C 1.422 176.163 174.700 0.067 0.000 1.117 160 T CA 1.138 63.263 62.100 0.042 0.000 1.034 160 T CB -0.152 68.736 68.868 0.033 0.000 0.968 160 T HN 2.025 nan 8.240 nan 0.000 0.526 161 G N 1.921 110.761 108.800 0.066 0.000 2.566 161 G HA2 -0.159 3.794 3.960 -0.012 0.000 0.280 161 G HA3 -0.159 3.794 3.960 -0.012 0.000 0.280 161 G C -0.011 174.959 174.900 0.118 0.000 1.225 161 G CA 0.240 45.393 45.100 0.088 0.000 0.966 161 G HN 1.588 nan 8.290 nan 0.000 0.560 162 S N -1.332 114.465 115.700 0.162 0.000 2.661 162 S HA 0.761 5.224 4.470 -0.012 0.000 0.285 162 S C -0.983 173.823 174.600 0.344 0.000 1.138 162 S CA 0.013 58.335 58.200 0.203 0.000 0.855 162 S CB 2.705 65.988 63.200 0.139 0.000 1.136 162 S HN 1.547 nan 8.310 nan 0.000 0.484 163 W N 1.074 122.404 121.300 0.049 0.000 3.138 163 W HA 0.417 5.058 4.660 -0.030 0.000 0.331 163 W C -3.311 173.231 176.519 0.038 0.000 1.166 163 W CA -2.431 54.944 57.345 0.049 0.000 1.212 163 W CB 1.947 31.442 29.460 0.057 0.000 1.399 163 W HN 0.475 nan 8.180 nan 0.000 0.514 164 P HA -0.009 nan 4.420 nan 0.000 0.262 164 P C -0.309 176.913 177.300 -0.130 0.000 1.182 164 P CA 0.990 63.913 63.100 -0.295 0.000 0.761 164 P CB 0.590 31.999 31.700 -0.485 0.000 0.795 165 T N 3.953 118.488 114.554 -0.030 0.000 2.856 165 T HA 0.357 4.700 4.350 -0.012 0.000 0.292 165 T C 0.451 175.153 174.700 0.003 0.000 0.980 165 T CA -0.344 61.772 62.100 0.025 0.000 1.091 165 T CB 0.784 69.680 68.868 0.047 0.000 0.936 165 T HN 0.214 nan 8.240 nan 0.000 0.503 166 R N 1.245 121.762 120.500 0.027 0.000 2.606 166 R HA 0.744 5.076 4.340 -0.012 0.000 0.249 166 R C -0.686 175.633 176.300 0.032 0.000 1.127 166 R CA -0.901 55.212 56.100 0.021 0.000 1.133 166 R CB 0.513 30.836 30.300 0.038 0.000 1.243 166 R HN 0.693 nan 8.270 nan 0.000 0.558 167 L N -0.936 120.305 121.223 0.031 0.000 2.385 167 L HA 0.618 4.951 4.340 -0.012 0.000 0.273 167 L C 0.695 177.588 176.870 0.038 0.000 0.990 167 L CA -0.570 54.291 54.840 0.035 0.000 0.821 167 L CB 2.337 44.416 42.059 0.033 0.000 1.279 167 L HN 0.694 nan 8.230 nan 0.000 0.412 168 G N 2.749 111.572 108.800 0.039 0.000 2.601 168 G HA2 -0.050 3.902 3.960 -0.012 0.000 0.214 168 G HA3 -0.050 3.902 3.960 -0.012 0.000 0.214 168 G C 0.651 175.575 174.900 0.041 0.000 1.132 168 G CA 0.589 45.713 45.100 0.041 0.000 0.761 168 G HN 0.778 nan 8.290 nan 0.000 0.550 169 V N -2.196 117.741 119.914 0.039 0.000 2.872 169 V HA 0.341 4.454 4.120 -0.012 0.000 0.307 169 V C -2.168 173.955 176.094 0.049 0.000 1.072 169 V CA -2.409 59.914 62.300 0.037 0.000 1.148 169 V CB 0.765 32.604 31.823 0.028 0.000 0.954 169 V HN -0.059 nan 8.190 nan 0.000 0.490 170 P HA 0.343 nan 4.420 nan 0.000 0.267 170 P C 0.884 178.222 177.300 0.063 0.000 1.209 170 P CA 1.554 64.691 63.100 0.060 0.000 0.763 170 P CB 0.666 32.393 31.700 0.044 0.000 0.816 171 G N 3.160 112.041 108.800 0.134 0.000 2.157 171 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.239 171 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.239 171 G C 0.957 176.032 174.900 0.291 0.000 0.982 171 G CA 0.416 45.643 45.100 0.212 0.000 0.650 171 G HN 0.554 nan 8.290 nan 0.000 0.527 172 D N 1.213 121.717 120.400 0.173 0.000 2.149 172 D HA -0.119 4.514 4.640 -0.012 0.000 0.194 172 D C 2.076 178.450 176.300 0.124 0.000 1.001 172 D CA 2.030 56.099 54.000 0.115 0.000 0.849 172 D CB -0.030 40.817 40.800 0.078 0.000 0.939 172 D HN 0.606 nan 8.370 nan 0.000 0.449 173 E N -0.867 119.410 120.200 0.128 0.000 2.512 173 E HA 0.002 4.345 4.350 -0.012 0.000 0.195 173 E C 1.005 177.567 176.600 -0.064 0.000 1.083 173 E CA 0.270 56.682 56.400 0.020 0.000 0.873 173 E CB -0.916 28.762 29.700 -0.037 0.000 0.897 173 E HN 0.467 nan 8.360 nan 0.000 0.514 174 F N 0.215 120.161 119.950 -0.007 0.000 2.743 174 F HA 0.141 4.717 4.527 0.081 0.000 0.297 174 F C 0.587 176.368 175.800 -0.031 0.000 1.131 174 F CA -0.319 57.673 58.000 -0.014 0.000 1.426 174 F CB 0.298 39.287 39.000 -0.018 0.000 1.116 174 F HN -0.020 nan 8.300 nan 0.000 0.583 175 C N 1.397 120.765 119.300 0.113 0.000 2.382 175 C HA 0.564 5.017 4.460 -0.012 0.000 0.363 175 C C 0.708 175.686 174.990 -0.021 0.000 1.213 175 C CA -1.479 57.552 59.018 0.021 0.000 2.363 175 C CB 0.401 28.137 27.740 -0.007 0.000 2.397 175 C HN 0.277 nan 8.230 nan 0.000 0.573 176 I N 0.556 121.088 120.570 -0.063 0.000 3.062 176 I HA 0.794 4.957 4.170 -0.012 0.000 0.318 176 I C 0.365 176.395 176.117 -0.145 0.000 1.026 176 I CA -0.102 61.145 61.300 -0.087 0.000 1.096 176 I CB 1.447 39.397 38.000 -0.084 0.000 1.348 176 I HN 0.762 nan 8.210 nan 0.000 0.543 177 T N -1.432 113.001 114.554 -0.201 0.000 2.762 177 T HA 0.300 4.643 4.350 -0.012 0.000 0.272 177 T C 0.996 175.474 174.700 -0.370 0.000 0.982 177 T CA -0.025 61.910 62.100 -0.275 0.000 1.013 177 T CB 0.965 69.641 68.868 -0.319 0.000 1.309 177 T HN 0.760 nan 8.240 nan 0.000 0.572 178 S N 0.697 116.148 115.700 -0.415 0.000 2.419 178 S HA -0.160 4.303 4.470 -0.012 0.000 0.233 178 S C 1.649 176.058 174.600 -0.319 0.000 1.016 178 S CA 0.948 58.827 58.200 -0.535 0.000 0.974 178 S CB -0.929 62.113 63.200 -0.263 0.000 0.786 178 S HN 0.628 nan 8.310 nan 0.000 0.492 179 N N 2.366 120.861 118.700 -0.342 0.000 2.013 179 N HA -0.087 4.646 4.740 -0.012 0.000 0.195 179 N C 1.668 177.103 175.510 -0.125 0.000 1.051 179 N CA 1.901 54.680 53.050 -0.453 0.000 0.851 179 N CB -0.691 36.922 38.487 -1.456 0.000 1.044 179 N HN 0.517 nan 8.380 nan 0.000 0.422 180 E N 0.721 120.826 120.200 -0.158 0.000 2.268 180 E HA 0.043 4.386 4.350 -0.012 0.000 0.195 180 E C 1.795 178.519 176.600 0.207 0.000 0.995 180 E CA 0.746 57.288 56.400 0.237 0.000 0.836 180 E CB -0.283 29.510 29.700 0.156 0.000 0.763 180 E HN 0.377 nan 8.360 nan 0.000 0.491 181 A N 0.285 123.089 122.820 -0.026 0.000 1.940 181 A HA -0.173 4.140 4.320 -0.012 0.000 0.219 181 A C 1.626 179.247 177.584 0.061 0.000 1.176 181 A CA 1.122 53.125 52.037 -0.057 0.000 0.631 181 A CB -0.723 17.968 19.000 -0.515 0.000 0.814 181 A HN 0.257 nan 8.150 nan 0.000 0.446 182 F N -2.259 117.727 119.950 0.060 0.000 2.604 182 F HA -0.006 4.511 4.527 -0.017 0.000 0.298 182 F C 0.833 176.385 175.800 -0.414 0.000 1.131 182 F CA 0.828 58.696 58.000 -0.220 0.000 1.457 182 F CB -0.214 38.503 39.000 -0.472 0.000 1.095 182 F HN 0.322 nan 8.300 nan 0.000 0.574 183 Y N -0.961 119.588 120.300 0.415 0.000 2.719 183 Y HA 0.333 4.874 4.550 -0.016 0.000 0.251 183 Y C 0.188 176.286 175.900 0.330 0.000 1.159 183 Y CA -0.999 57.310 58.100 0.348 0.000 1.166 183 Y CB -0.310 38.352 38.460 0.338 0.000 1.219 183 Y HN -0.257 nan 8.280 nan 0.000 0.551 184 L N 1.021 122.537 121.223 0.488 0.000 2.453 184 L HA 0.051 4.384 4.340 -0.012 0.000 0.272 184 L C 1.686 178.837 176.870 0.467 0.000 1.182 184 L CA 0.313 55.382 54.840 0.382 0.000 0.858 184 L CB 1.068 43.269 42.059 0.237 0.000 1.120 184 L HN 0.303 nan 8.230 nan 0.000 0.474 185 E N 1.429 121.795 120.200 0.278 0.000 2.047 185 E HA -0.109 4.234 4.350 -0.012 0.000 0.191 185 E C -0.131 176.629 176.600 0.267 0.000 0.987 185 E CA 1.088 57.645 56.400 0.262 0.000 0.799 185 E CB 0.435 30.227 29.700 0.153 0.000 0.752 185 E HN 0.609 nan 8.360 nan 0.000 0.449 186 D N -1.067 119.354 120.400 0.035 0.000 2.490 186 D HA 0.362 4.995 4.640 -0.012 0.000 0.232 186 D C -1.141 174.734 176.300 -0.707 0.000 1.053 186 D CA -0.424 53.474 54.000 -0.169 0.000 0.914 186 D CB 1.745 42.501 40.800 -0.074 0.000 1.431 186 D HN 0.157 nan 8.370 nan 0.000 0.483 187 A N 1.999 124.281 122.820 -0.897 0.000 2.409 187 A HA 0.426 4.738 4.320 -0.012 0.000 0.262 187 A C -2.111 175.220 177.584 -0.422 0.000 1.113 187 A CA -0.876 50.609 52.037 -0.920 0.000 0.790 187 A CB -0.157 18.592 19.000 -0.419 0.000 1.046 187 A HN 0.272 nan 8.150 nan 0.000 0.496 188 P HA 0.104 nan 4.420 nan 0.000 0.271 188 P C 0.258 177.422 177.300 -0.227 0.000 1.216 188 P CA -0.253 62.662 63.100 -0.309 0.000 0.776 188 P CB 1.160 32.610 31.700 -0.417 0.000 0.881 189 K N 3.115 123.399 120.400 -0.194 0.000 2.044 189 K HA -0.043 4.270 4.320 -0.012 0.000 0.204 189 K C 0.372 176.762 176.600 -0.350 0.000 1.049 189 K CA 0.876 57.051 56.287 -0.186 0.000 0.945 189 K CB 0.209 32.633 32.500 -0.127 0.000 0.724 189 K HN 0.407 nan 8.250 nan 0.000 0.440 190 R N 1.028 121.295 120.500 -0.388 0.000 2.310 190 R HA 0.250 4.583 4.340 -0.012 0.000 0.316 190 R C -1.063 175.093 176.300 -0.241 0.000 1.004 190 R CA -0.529 55.221 56.100 -0.583 0.000 0.900 190 R CB 1.364 31.373 30.300 -0.486 0.000 1.152 190 R HN 0.038 nan 8.270 nan 0.000 0.513 191 M N 3.699 123.145 119.600 -0.257 0.000 2.268 191 M HA 0.384 4.857 4.480 -0.012 0.000 0.344 191 M C -1.695 174.418 176.300 -0.312 0.000 1.106 191 M CA -1.258 53.866 55.300 -0.292 0.000 1.010 191 M CB 1.425 33.791 32.600 -0.389 0.000 1.649 191 M HN 0.495 nan 8.290 nan 0.000 0.443 192 L N 5.747 126.630 121.223 -0.566 0.000 2.325 192 L HA 0.624 4.957 4.340 -0.012 0.000 0.281 192 L C -1.684 174.974 176.870 -0.354 0.000 1.004 192 L CA -0.023 54.407 54.840 -0.684 0.000 0.823 192 L CB 1.312 42.573 42.059 -1.331 0.000 1.236 192 L HN 0.842 nan 8.230 nan 0.000 0.415 193 C N 5.065 124.254 119.300 -0.185 0.000 2.251 193 C HA 0.557 5.010 4.460 -0.012 0.000 0.323 193 C C 0.134 175.103 174.990 -0.035 0.000 1.241 193 C CA -1.106 57.866 59.018 -0.077 0.000 1.601 193 C CB 0.413 28.171 27.740 0.030 0.000 2.251 193 C HN 0.549 nan 8.230 nan 0.000 0.488 194 V N 4.492 124.386 119.914 -0.035 0.000 2.432 194 V HA 0.800 4.913 4.120 -0.012 0.000 0.271 194 V C 0.779 176.906 176.094 0.056 0.000 1.046 194 V CA 1.095 63.408 62.300 0.022 0.000 0.945 194 V CB 0.446 32.273 31.823 0.007 0.000 0.992 194 V HN 1.318 nan 8.190 nan 0.000 0.471 195 G N 3.777 112.646 108.800 0.114 0.000 2.440 195 G HA2 0.357 4.310 3.960 -0.012 0.000 0.684 195 G HA3 0.357 4.310 3.960 -0.012 0.000 0.684 195 G C -0.078 174.876 174.900 0.090 0.000 1.309 195 G CA -0.402 44.786 45.100 0.148 0.000 0.931 195 G HN 1.242 nan 8.290 nan 0.000 0.612 196 G N -0.360 108.420 108.800 -0.033 0.000 4.864 196 G HA2 0.747 4.700 3.960 -0.012 0.000 0.280 196 G HA3 0.747 4.700 3.960 -0.012 0.000 0.280 196 G C 0.409 175.142 174.900 -0.279 0.000 1.239 196 G CA 1.034 45.926 45.100 -0.347 0.000 0.951 196 G HN 1.506 nan 8.290 nan 0.000 0.583 197 G N -0.893 107.856 108.800 -0.086 0.000 2.932 197 G HA2 0.460 4.413 3.960 -0.012 0.000 0.283 197 G HA3 0.460 4.413 3.960 -0.012 0.000 0.283 197 G C 0.560 175.476 174.900 0.026 0.000 1.336 197 G CA -0.790 44.303 45.100 -0.010 0.000 1.056 197 G HN 0.056 nan 8.290 nan 0.000 0.522 198 Y N -0.312 120.016 120.300 0.046 0.000 1.997 198 Y HA -0.292 4.250 4.550 -0.013 0.000 0.265 198 Y C 2.859 178.800 175.900 0.068 0.000 1.193 198 Y CA 2.195 60.324 58.100 0.049 0.000 1.106 198 Y CB -0.453 38.070 38.460 0.105 0.000 0.940 198 Y HN 0.304 nan 8.280 nan 0.000 0.494 199 I N -0.646 120.111 120.570 0.312 0.000 2.127 199 I HA -0.382 3.780 4.170 -0.012 0.000 0.241 199 I C 2.662 178.959 176.117 0.300 0.000 1.075 199 I CA 1.201 62.694 61.300 0.322 0.000 1.334 199 I CB -0.844 37.319 38.000 0.273 0.000 1.040 199 I HN 0.282 nan 8.210 nan 0.000 0.405 200 A N 0.490 123.417 122.820 0.178 0.000 1.884 200 A HA -0.218 4.094 4.320 -0.012 0.000 0.219 200 A C 2.434 180.089 177.584 0.119 0.000 1.197 200 A CA 2.459 54.571 52.037 0.125 0.000 0.637 200 A CB -1.146 17.888 19.000 0.057 0.000 0.827 200 A HN 0.273 nan 8.150 nan 0.000 0.450 201 V N -0.281 119.666 119.914 0.055 0.000 2.283 201 V HA -0.234 3.879 4.120 -0.012 0.000 0.243 201 V C 2.422 178.533 176.094 0.030 0.000 1.039 201 V CA 2.212 64.514 62.300 0.004 0.000 1.016 201 V CB -0.922 30.842 31.823 -0.098 0.000 0.650 201 V HN 0.654 nan 8.190 nan 0.000 0.449 202 E N -0.425 119.796 120.200 0.035 0.000 2.058 202 E HA -0.236 4.107 4.350 -0.012 0.000 0.194 202 E C 2.082 178.618 176.600 -0.107 0.000 0.997 202 E CA 1.661 58.042 56.400 -0.031 0.000 0.801 202 E CB -0.241 29.435 29.700 -0.040 0.000 0.746 202 E HN 0.564 nan 8.360 nan 0.000 0.450 203 F N 0.722 120.651 119.950 -0.034 0.000 2.234 203 F HA -0.087 4.441 4.527 0.001 0.000 0.299 203 F C 2.356 178.160 175.800 0.007 0.000 1.087 203 F CA 0.905 58.837 58.000 -0.114 0.000 1.340 203 F CB -0.419 38.541 39.000 -0.067 0.000 1.031 203 F HN -0.008 nan 8.300 nan 0.000 0.500 204 A N 0.273 123.255 122.820 0.271 0.000 1.883 204 A HA -0.154 4.159 4.320 -0.012 0.000 0.217 204 A C 2.598 180.283 177.584 0.168 0.000 1.186 204 A CA 1.962 54.142 52.037 0.239 0.000 0.624 204 A CB -1.637 17.446 19.000 0.139 0.000 0.822 204 A HN 0.402 nan 8.150 nan 0.000 0.444 205 G N -0.170 108.678 108.800 0.080 0.000 2.442 205 G HA2 -0.210 3.743 3.960 -0.012 0.000 0.219 205 G HA3 -0.210 3.743 3.960 -0.012 0.000 0.219 205 G C 1.529 176.459 174.900 0.051 0.000 1.141 205 G CA 1.174 46.302 45.100 0.047 0.000 0.763 205 G HN 0.500 nan 8.290 nan 0.000 0.554 206 I N -0.270 120.286 120.570 -0.023 0.000 2.113 206 I HA -0.114 4.049 4.170 -0.012 0.000 0.238 206 I C 2.483 178.673 176.117 0.121 0.000 1.070 206 I CA 1.014 62.289 61.300 -0.041 0.000 1.332 206 I CB -0.336 37.465 38.000 -0.332 0.000 1.044 206 I HN 0.059 nan 8.210 nan 0.000 0.402 207 F N 0.802 120.890 119.950 0.229 0.000 2.126 207 F HA -0.236 4.283 4.527 -0.014 0.000 0.299 207 F C 2.390 178.274 175.800 0.140 0.000 1.096 207 F CA 1.440 59.545 58.000 0.175 0.000 1.255 207 F CB -1.163 37.880 39.000 0.071 0.000 0.997 207 F HN 0.193 nan 8.300 nan 0.000 0.479 208 N N 0.384 119.255 118.700 0.286 0.000 2.272 208 N HA -0.140 4.593 4.740 -0.012 0.000 0.185 208 N C 2.083 177.673 175.510 0.135 0.000 1.014 208 N CA 1.120 54.276 53.050 0.177 0.000 0.870 208 N CB -0.289 38.277 38.487 0.132 0.000 0.975 208 N HN 0.391 nan 8.380 nan 0.000 0.433 209 G N -1.297 107.591 108.800 0.147 0.000 2.426 209 G HA2 -0.141 3.812 3.960 -0.012 0.000 0.214 209 G HA3 -0.141 3.812 3.960 -0.012 0.000 0.214 209 G C 0.779 175.649 174.900 -0.050 0.000 1.156 209 G CA 0.296 45.421 45.100 0.042 0.000 0.802 209 G HN 0.348 nan 8.290 nan 0.000 0.534 210 Y N 1.294 121.707 120.300 0.189 0.000 2.458 210 Y HA 0.233 4.777 4.550 -0.010 0.000 0.256 210 Y C 1.200 177.208 175.900 0.179 0.000 1.159 210 Y CA -0.605 57.644 58.100 0.247 0.000 1.261 210 Y CB 0.292 39.032 38.460 0.468 0.000 1.119 210 Y HN 0.106 nan 8.280 nan 0.000 0.524 211 K N 1.951 122.480 120.400 0.215 0.000 2.489 211 K HA 0.082 4.395 4.320 -0.012 0.000 0.278 211 K C -2.666 173.984 176.600 0.084 0.000 1.000 211 K CA -1.248 55.106 56.287 0.112 0.000 1.012 211 K CB -0.006 32.544 32.500 0.083 0.000 0.903 211 K HN -0.023 nan 8.250 nan 0.000 0.485 212 P HA 0.051 nan 4.420 nan 0.000 0.297 212 P C -0.303 177.022 177.300 0.042 0.000 1.303 212 P CA -0.841 62.288 63.100 0.049 0.000 0.753 212 P CB 0.358 32.076 31.700 0.029 0.000 1.281 213 C N -0.652 118.672 119.300 0.040 0.000 2.538 213 C HA 0.338 4.791 4.460 -0.012 0.000 0.408 213 C C 1.949 176.968 174.990 0.049 0.000 1.421 213 C CA 1.547 60.590 59.018 0.042 0.000 1.642 213 C CB -1.395 26.367 27.740 0.037 0.000 2.553 213 C HN 0.956 nan 8.230 nan 0.000 0.604 214 G N 3.040 111.878 108.800 0.063 0.000 2.166 214 G HA2 -0.127 3.826 3.960 -0.012 0.000 0.260 214 G HA3 -0.127 3.826 3.960 -0.012 0.000 0.260 214 G C 0.458 175.445 174.900 0.145 0.000 0.986 214 G CA 0.296 45.451 45.100 0.092 0.000 0.683 214 G HN 1.328 nan 8.290 nan 0.000 0.527 215 G N -0.587 108.271 108.800 0.097 0.000 2.606 215 G HA2 0.704 4.657 3.960 -0.012 0.000 0.252 215 G HA3 0.704 4.657 3.960 -0.012 0.000 0.252 215 G C -0.366 174.630 174.900 0.159 0.000 1.206 215 G CA 0.009 45.138 45.100 0.048 0.000 0.861 215 G HN 1.526 nan 8.290 nan 0.000 0.561 216 Y N -2.231 118.093 120.300 0.041 0.000 2.552 216 Y HA 0.617 5.162 4.550 -0.009 0.000 0.337 216 Y C -1.062 174.879 175.900 0.069 0.000 1.094 216 Y CA -1.632 56.500 58.100 0.052 0.000 1.028 216 Y CB 1.169 39.657 38.460 0.047 0.000 1.321 216 Y HN 0.428 nan 8.280 nan 0.000 0.456 217 V N 2.879 122.917 119.914 0.208 0.000 2.495 217 V HA 0.429 4.542 4.120 -0.012 0.000 0.298 217 V C -1.048 175.157 176.094 0.186 0.000 1.031 217 V CA -0.540 61.839 62.300 0.132 0.000 0.871 217 V CB 1.504 33.402 31.823 0.126 0.000 0.988 217 V HN 0.770 nan 8.190 nan 0.000 0.432 218 D N 3.518 124.007 120.400 0.149 0.000 2.185 218 D HA 0.585 5.218 4.640 -0.012 0.000 0.247 218 D C -0.690 175.623 176.300 0.023 0.000 1.027 218 D CA -0.166 53.909 54.000 0.125 0.000 0.861 218 D CB 2.552 43.489 40.800 0.228 0.000 1.202 218 D HN 0.452 nan 8.370 nan 0.000 0.453 219 L N 2.817 124.061 121.223 0.036 0.000 2.377 219 L HA 0.393 4.726 4.340 -0.012 0.000 0.270 219 L C -0.837 176.059 176.870 0.044 0.000 0.991 219 L CA -0.650 54.209 54.840 0.031 0.000 0.851 219 L CB 0.405 42.487 42.059 0.038 0.000 1.218 219 L HN 0.597 nan 8.230 nan 0.000 0.420 220 C N 3.122 122.456 119.300 0.056 0.000 2.319 220 C HA 0.651 5.104 4.460 -0.012 0.000 0.335 220 C C -0.572 174.515 174.990 0.162 0.000 1.274 220 C CA -0.812 58.252 59.018 0.078 0.000 1.806 220 C CB 0.518 28.305 27.740 0.077 0.000 2.329 220 C HN 0.767 nan 8.230 nan 0.000 0.524 221 Y N 2.976 123.278 120.300 0.003 0.000 2.462 221 Y HA 0.500 5.042 4.550 -0.014 0.000 0.346 221 Y C 1.222 177.131 175.900 0.016 0.000 0.976 221 Y CA -1.296 56.812 58.100 0.013 0.000 1.044 221 Y CB 1.239 39.702 38.460 0.005 0.000 1.230 221 Y HN 0.925 nan 8.280 nan 0.000 0.455 222 R N 2.655 122.911 120.500 -0.407 0.000 2.080 222 R HA -0.028 4.305 4.340 -0.012 0.000 0.236 222 R C 0.948 176.835 176.300 -0.689 0.000 1.137 222 R CA 1.713 57.548 56.100 -0.442 0.000 0.943 222 R CB -0.644 29.518 30.300 -0.230 0.000 0.846 222 R HN 0.971 nan 8.270 nan 0.000 0.431 223 G N -0.650 107.294 108.800 -1.427 0.000 2.531 223 G HA2 -0.017 3.935 3.960 -0.012 0.000 0.253 223 G HA3 -0.017 3.935 3.960 -0.012 0.000 0.253 223 G C -0.346 174.276 174.900 -0.463 0.000 1.439 223 G CA 0.279 44.912 45.100 -0.779 0.000 1.056 223 G HN 0.479 nan 8.290 nan 0.000 0.555 224 D N -1.945 118.410 120.400 -0.074 0.000 2.433 224 D HA 0.197 4.830 4.640 -0.012 0.000 0.211 224 D C 0.360 176.758 176.300 0.164 0.000 1.114 224 D CA -0.086 53.942 54.000 0.045 0.000 0.837 224 D CB 0.667 41.471 40.800 0.008 0.000 0.984 224 D HN 0.148 nan 8.370 nan 0.000 0.505 225 L N 1.993 123.402 121.223 0.310 0.000 2.482 225 L HA 0.386 4.719 4.340 -0.012 0.000 0.269 225 L C -0.463 176.480 176.870 0.122 0.000 0.967 225 L CA -1.182 53.776 54.840 0.196 0.000 0.851 225 L CB 1.874 43.992 42.059 0.098 0.000 1.242 225 L HN -0.007 nan 8.230 nan 0.000 0.404 226 I N 2.115 122.633 120.570 -0.088 0.000 3.045 226 I HA 0.091 4.254 4.170 -0.012 0.000 0.288 226 I C 0.533 176.460 176.117 -0.318 0.000 1.238 226 I CA -0.301 60.731 61.300 -0.448 0.000 1.396 226 I CB 0.234 38.050 38.000 -0.306 0.000 1.355 226 I HN 0.691 nan 8.210 nan 0.000 0.601 227 L N 1.454 122.454 121.223 -0.373 0.000 3.632 227 L HA -0.186 4.146 4.340 -0.012 0.000 0.510 227 L C 0.517 177.417 176.870 0.050 0.000 1.299 227 L CA 0.418 55.152 54.840 -0.177 0.000 0.829 227 L CB -1.415 40.420 42.059 -0.372 0.000 1.559 227 L HN 0.733 nan 8.230 nan 0.000 0.857 228 R N 0.674 121.177 120.500 0.004 0.000 2.489 228 R HA 0.338 4.671 4.340 -0.012 0.000 0.287 228 R C 1.333 177.682 176.300 0.081 0.000 1.053 228 R CA 1.266 57.410 56.100 0.073 0.000 1.036 228 R CB 0.548 30.910 30.300 0.104 0.000 0.966 228 R HN 0.567 nan 8.270 nan 0.000 0.432 229 G N 3.133 111.955 108.800 0.036 0.000 2.316 229 G HA2 -0.228 3.725 3.960 -0.012 0.000 0.203 229 G HA3 -0.228 3.725 3.960 -0.012 0.000 0.203 229 G C -0.221 174.555 174.900 -0.207 0.000 0.999 229 G CA -0.607 44.437 45.100 -0.093 0.000 0.649 229 G HN 0.482 nan 8.290 nan 0.000 0.489 230 F N 2.011 121.923 119.950 -0.065 0.000 2.380 230 F HA 0.497 5.017 4.527 -0.013 0.000 0.321 230 F C 0.861 176.595 175.800 -0.110 0.000 1.103 230 F CA -0.516 57.443 58.000 -0.068 0.000 1.067 230 F CB 0.634 39.569 39.000 -0.108 0.000 1.265 230 F HN 0.004 nan 8.300 nan 0.000 0.517 231 D N 1.198 121.612 120.400 0.024 0.000 2.570 231 D HA -0.102 4.531 4.640 -0.012 0.000 0.243 231 D C 1.264 177.534 176.300 -0.050 0.000 1.171 231 D CA 0.512 54.401 54.000 -0.185 0.000 0.879 231 D CB 1.004 41.575 40.800 -0.383 0.000 1.143 231 D HN 0.774 nan 8.370 nan 0.000 0.511 232 T N 1.520 116.049 114.554 -0.042 0.000 2.881 232 T HA -0.234 4.109 4.350 -0.012 0.000 0.270 232 T C 1.522 176.219 174.700 -0.006 0.000 1.068 232 T CA 1.101 63.198 62.100 -0.005 0.000 1.131 232 T CB 0.039 68.915 68.868 0.014 0.000 0.871 232 T HN 0.373 nan 8.240 nan 0.000 0.479 233 E N 0.626 120.820 120.200 -0.009 0.000 2.216 233 E HA 0.049 4.392 4.350 -0.012 0.000 0.192 233 E C 2.024 178.610 176.600 -0.024 0.000 0.988 233 E CA 0.358 56.757 56.400 -0.001 0.000 0.834 233 E CB -0.373 29.342 29.700 0.025 0.000 0.772 233 E HN 0.413 nan 8.360 nan 0.000 0.479 234 V N 0.444 120.335 119.914 -0.039 0.000 2.323 234 V HA -0.181 3.932 4.120 -0.012 0.000 0.244 234 V C 2.193 178.233 176.094 -0.089 0.000 1.041 234 V CA 1.894 64.155 62.300 -0.065 0.000 1.025 234 V CB -0.370 31.424 31.823 -0.049 0.000 0.656 234 V HN 0.201 nan 8.190 nan 0.000 0.451 235 R N 0.276 120.732 120.500 -0.073 0.000 2.083 235 R HA -0.192 4.141 4.340 -0.012 0.000 0.237 235 R C 2.397 178.654 176.300 -0.072 0.000 1.137 235 R CA 1.696 57.741 56.100 -0.091 0.000 0.951 235 R CB -0.385 29.884 30.300 -0.052 0.000 0.851 235 R HN 0.462 nan 8.270 nan 0.000 0.434 236 K N -0.129 120.246 120.400 -0.043 0.000 2.057 236 K HA -0.106 4.207 4.320 -0.012 0.000 0.207 236 K C 2.342 178.919 176.600 -0.039 0.000 1.049 236 K CA 1.552 57.821 56.287 -0.030 0.000 0.931 236 K CB -0.204 32.288 32.500 -0.014 0.000 0.714 236 K HN 0.034 nan 8.250 nan 0.000 0.440 237 S N 0.995 116.665 115.700 -0.050 0.000 2.402 237 S HA -0.041 4.422 4.470 -0.012 0.000 0.229 237 S C 1.778 176.336 174.600 -0.069 0.000 1.021 237 S CA 0.534 58.700 58.200 -0.056 0.000 0.974 237 S CB -0.113 63.046 63.200 -0.068 0.000 0.800 237 S HN 0.254 nan 8.310 nan 0.000 0.484 238 L N 1.360 122.527 121.223 -0.093 0.000 2.056 238 L HA -0.067 4.266 4.340 -0.012 0.000 0.207 238 L C 2.189 179.013 176.870 -0.077 0.000 1.078 238 L CA 2.119 56.895 54.840 -0.106 0.000 0.749 238 L CB -1.682 40.281 42.059 -0.159 0.000 0.901 238 L HN 0.368 nan 8.230 nan 0.000 0.433 239 T N 0.214 114.726 114.554 -0.070 0.000 2.699 239 T HA -0.257 4.086 4.350 -0.012 0.000 0.268 239 T C 1.855 176.535 174.700 -0.034 0.000 1.036 239 T CA 1.817 63.888 62.100 -0.048 0.000 1.147 239 T CB -0.134 68.712 68.868 -0.036 0.000 0.862 239 T HN 0.324 nan 8.240 nan 0.000 0.446 240 K N 0.763 121.145 120.400 -0.030 0.000 2.026 240 K HA -0.049 4.264 4.320 -0.012 0.000 0.208 240 K C 2.704 179.295 176.600 -0.016 0.000 1.048 240 K CA 1.196 57.470 56.287 -0.022 0.000 0.929 240 K CB -0.094 32.397 32.500 -0.016 0.000 0.713 240 K HN 0.413 nan 8.250 nan 0.000 0.439 241 Q N 0.371 120.170 119.800 -0.001 0.000 2.172 241 Q HA -0.038 4.295 4.340 -0.012 0.000 0.200 241 Q C 2.127 178.139 176.000 0.021 0.000 0.964 241 Q CA 0.770 56.606 55.803 0.056 0.000 0.855 241 Q CB 0.046 28.821 28.738 0.062 0.000 0.918 241 Q HN 0.302 nan 8.270 nan 0.000 0.444 242 L N -0.098 121.118 121.223 -0.011 0.000 2.046 242 L HA -0.143 4.190 4.340 -0.012 0.000 0.208 242 L C 2.385 179.242 176.870 -0.022 0.000 1.077 242 L CA 1.242 56.074 54.840 -0.013 0.000 0.747 242 L CB -0.886 41.161 42.059 -0.021 0.000 0.896 242 L HN 0.330 nan 8.230 nan 0.000 0.432 243 G N -0.253 108.528 108.800 -0.031 0.000 2.459 243 G HA2 -0.287 3.666 3.960 -0.012 0.000 0.217 243 G HA3 -0.287 3.666 3.960 -0.012 0.000 0.217 243 G C 1.735 176.588 174.900 -0.078 0.000 1.183 243 G CA 0.825 45.901 45.100 -0.041 0.000 0.776 243 G HN 0.468 nan 8.290 nan 0.000 0.552 244 A N 0.418 123.162 122.820 -0.126 0.000 2.076 244 A HA -0.078 4.235 4.320 -0.012 0.000 0.220 244 A C 2.153 179.538 177.584 -0.331 0.000 1.160 244 A CA 1.717 53.594 52.037 -0.265 0.000 0.653 244 A CB -0.352 18.407 19.000 -0.403 0.000 0.801 244 A HN 0.388 nan 8.150 nan 0.000 0.455 245 N N -1.339 117.244 118.700 -0.196 0.000 2.412 245 N HA 0.080 4.813 4.740 -0.012 0.000 0.184 245 N C 1.078 176.565 175.510 -0.039 0.000 1.101 245 N CA 1.147 54.137 53.050 -0.100 0.000 0.881 245 N CB 0.469 38.956 38.487 -0.001 0.000 0.969 245 N HN 0.592 nan 8.380 nan 0.000 0.459 246 G N 0.428 109.207 108.800 -0.035 0.000 2.205 246 G HA2 -0.168 3.785 3.960 -0.012 0.000 0.180 246 G HA3 -0.168 3.785 3.960 -0.012 0.000 0.180 246 G C -0.073 174.849 174.900 0.037 0.000 1.004 246 G CA -0.435 44.667 45.100 0.004 0.000 0.670 246 G HN 0.196 nan 8.290 nan 0.000 0.496 247 I N 1.543 122.131 120.570 0.031 0.000 2.325 247 I HA 0.343 4.505 4.170 -0.012 0.000 0.291 247 I C 1.006 177.145 176.117 0.036 0.000 1.019 247 I CA -0.620 60.711 61.300 0.052 0.000 1.302 247 I CB 1.246 39.275 38.000 0.048 0.000 1.401 247 I HN 0.054 nan 8.210 nan 0.000 0.485 248 R N 6.753 127.286 120.500 0.055 0.000 2.419 248 R HA 0.324 4.657 4.340 -0.012 0.000 0.305 248 R C -0.979 175.338 176.300 0.028 0.000 1.242 248 R CA -0.458 55.661 56.100 0.032 0.000 1.105 248 R CB 0.236 30.559 30.300 0.039 0.000 1.116 248 R HN 0.463 nan 8.270 nan 0.000 0.523 249 V N 5.119 125.040 119.914 0.012 0.000 2.637 249 V HA 0.145 4.258 4.120 -0.012 0.000 0.296 249 V C 0.604 176.700 176.094 0.004 0.000 1.046 249 V CA 0.181 62.489 62.300 0.013 0.000 1.066 249 V CB 1.008 32.836 31.823 0.007 0.000 0.968 249 V HN 0.700 nan 8.190 nan 0.000 0.483 250 R N 2.414 122.919 120.500 0.008 0.000 2.576 250 R HA 0.353 4.686 4.340 -0.012 0.000 0.283 250 R C 0.029 176.326 176.300 -0.005 0.000 1.493 250 R CA -0.364 55.720 56.100 -0.027 0.000 1.170 250 R CB 1.579 31.826 30.300 -0.088 0.000 1.189 250 R HN 0.923 nan 8.270 nan 0.000 0.542 251 T N -0.962 113.598 114.554 0.010 0.000 2.816 251 T HA 0.135 4.478 4.350 -0.012 0.000 0.282 251 T C 0.742 175.406 174.700 -0.059 0.000 0.993 251 T CA -0.681 61.431 62.100 0.020 0.000 0.994 251 T CB 0.499 69.402 68.868 0.058 0.000 1.025 251 T HN 0.579 nan 8.240 nan 0.000 0.529 252 N N -0.269 118.359 118.700 -0.120 0.000 2.716 252 N HA -0.151 4.582 4.740 -0.012 0.000 0.250 252 N C -0.936 174.516 175.510 -0.097 0.000 1.033 252 N CA 0.471 53.443 53.050 -0.129 0.000 0.727 252 N CB -1.158 37.276 38.487 -0.087 0.000 0.950 252 N HN 0.701 nan 8.380 nan 0.000 0.541 253 L N 0.081 121.249 121.223 -0.093 0.000 2.409 253 L HA 0.671 5.004 4.340 -0.012 0.000 0.262 253 L C -0.939 175.951 176.870 0.034 0.000 0.992 253 L CA -0.657 54.150 54.840 -0.056 0.000 0.817 253 L CB 2.231 44.190 42.059 -0.166 0.000 1.350 253 L HN 0.085 nan 8.230 nan 0.000 0.411 254 N N 3.193 121.983 118.700 0.151 0.000 2.493 254 N HA 0.480 5.213 4.740 -0.012 0.000 0.279 254 N C -3.018 172.659 175.510 0.278 0.000 1.082 254 N CA -1.314 51.847 53.050 0.185 0.000 0.963 254 N CB 3.000 41.534 38.487 0.079 0.000 1.627 254 N HN 0.241 nan 8.380 nan 0.000 0.499 255 P HA 0.180 nan 4.420 nan 0.000 0.268 255 P C 0.299 177.608 177.300 0.015 0.000 1.208 255 P CA 0.203 63.294 63.100 -0.014 0.000 0.777 255 P CB 0.752 32.360 31.700 -0.154 0.000 0.875 256 T N -2.079 112.473 114.554 -0.003 0.000 2.966 256 T HA 0.314 4.657 4.350 -0.012 0.000 0.254 256 T C 0.189 174.911 174.700 0.037 0.000 0.961 256 T CA 0.015 62.135 62.100 0.034 0.000 0.915 256 T CB 0.362 69.264 68.868 0.057 0.000 1.186 256 T HN 0.259 nan 8.240 nan 0.000 0.505 257 K N 0.411 120.838 120.400 0.045 0.000 2.572 257 K HA 0.642 4.955 4.320 -0.012 0.000 0.263 257 K C -2.277 174.314 176.600 -0.015 0.000 0.932 257 K CA -0.689 55.649 56.287 0.084 0.000 0.838 257 K CB 2.136 34.761 32.500 0.209 0.000 1.366 257 K HN 0.145 nan 8.250 nan 0.000 0.425 258 I N 1.682 122.197 120.570 -0.091 0.000 2.499 258 I HA 0.401 4.563 4.170 -0.012 0.000 0.288 258 I C -0.382 175.495 176.117 -0.400 0.000 1.048 258 I CA -0.578 60.581 61.300 -0.236 0.000 1.062 258 I CB 2.194 40.088 38.000 -0.177 0.000 1.238 258 I HN 0.616 nan 8.210 nan 0.000 0.426 259 T N 1.125 115.426 114.554 -0.422 0.000 2.916 259 T HA 0.544 4.887 4.350 -0.012 0.000 0.292 259 T C -0.722 173.700 174.700 -0.463 0.000 1.055 259 T CA -1.053 60.727 62.100 -0.533 0.000 1.009 259 T CB 2.170 70.894 68.868 -0.241 0.000 1.118 259 T HN 0.520 nan 8.240 nan 0.000 0.497 260 K N 1.893 122.028 120.400 -0.443 0.000 2.253 260 K HA 0.302 4.615 4.320 -0.012 0.000 0.277 260 K C -0.441 176.135 176.600 -0.039 0.000 1.053 260 K CA -0.709 55.508 56.287 -0.116 0.000 0.892 260 K CB 0.410 33.026 32.500 0.193 0.000 1.102 260 K HN 0.551 nan 8.250 nan 0.000 0.469 261 N N 2.681 121.368 118.700 -0.021 0.000 2.508 261 N HA -0.016 4.717 4.740 -0.012 0.000 0.264 261 N C -0.357 175.158 175.510 0.008 0.000 1.216 261 N CA 0.122 53.162 53.050 -0.015 0.000 0.943 261 N CB 0.689 39.172 38.487 -0.007 0.000 1.113 261 N HN 0.518 nan 8.380 nan 0.000 0.447 262 E N 0.432 120.632 120.200 0.001 0.000 2.594 262 E HA -0.008 4.335 4.350 -0.012 0.000 0.300 262 E C -0.191 176.416 176.600 0.011 0.000 1.568 262 E CA 0.034 56.441 56.400 0.011 0.000 1.811 262 E CB -0.237 29.466 29.700 0.005 0.000 1.458 262 E HN 0.504 nan 8.360 nan 0.000 0.470 263 D N -1.671 118.737 120.400 0.014 0.000 2.480 263 D HA 0.073 4.705 4.640 -0.012 0.000 0.276 263 D C 1.185 177.494 176.300 0.015 0.000 1.294 263 D CA 0.447 54.454 54.000 0.012 0.000 0.829 263 D CB 0.339 41.142 40.800 0.005 0.000 1.242 263 D HN 0.289 nan 8.370 nan 0.000 0.513 264 G N 1.494 110.310 108.800 0.026 0.000 2.424 264 G HA2 -0.286 3.666 3.960 -0.012 0.000 0.207 264 G HA3 -0.286 3.666 3.960 -0.012 0.000 0.207 264 G C 0.542 175.465 174.900 0.038 0.000 1.061 264 G CA 0.266 45.386 45.100 0.034 0.000 0.657 264 G HN 0.847 nan 8.290 nan 0.000 0.508 265 S N 0.884 116.594 115.700 0.018 0.000 2.580 265 S HA 0.467 4.930 4.470 -0.012 0.000 0.261 265 S C -0.015 174.595 174.600 0.017 0.000 1.366 265 S CA 0.794 58.999 58.200 0.009 0.000 0.996 265 S CB 0.800 63.995 63.200 -0.007 0.000 0.902 265 S HN 0.742 nan 8.310 nan 0.000 0.566 266 N N -0.456 118.247 118.700 0.005 0.000 2.321 266 N HA 0.409 5.142 4.740 -0.012 0.000 0.299 266 N C -1.397 174.085 175.510 -0.047 0.000 1.048 266 N CA -0.600 52.437 53.050 -0.021 0.000 0.836 266 N CB 1.102 39.583 38.487 -0.010 0.000 1.269 266 N HN 0.771 nan 8.380 nan 0.000 0.486 267 H N 0.437 119.385 119.070 -0.204 0.000 2.517 267 H HA 0.529 5.077 4.556 -0.015 0.000 0.317 267 H C -1.088 173.995 175.328 -0.409 0.000 1.080 267 H CA -0.491 55.392 56.048 -0.276 0.000 1.301 267 H CB 0.629 30.222 29.762 -0.281 0.000 1.425 267 H HN 0.212 nan 8.280 nan 0.000 0.471 268 V N 6.374 125.912 119.914 -0.625 0.000 2.384 268 V HA 0.174 4.287 4.120 -0.012 0.000 0.287 268 V C -0.252 175.416 176.094 -0.711 0.000 1.020 268 V CA -0.906 61.026 62.300 -0.612 0.000 0.850 268 V CB 1.069 32.581 31.823 -0.520 0.000 0.987 268 V HN 0.825 nan 8.190 nan 0.000 0.436 269 H N 4.482 123.368 119.070 -0.307 0.000 2.527 269 H HA 0.507 5.057 4.556 -0.011 0.000 0.321 269 H C -0.512 174.671 175.328 -0.242 0.000 1.087 269 H CA -0.248 55.693 56.048 -0.179 0.000 1.337 269 H CB 1.217 30.946 29.762 -0.055 0.000 1.440 269 H HN 0.486 nan 8.280 nan 0.000 0.490 270 F N 0.789 120.808 119.950 0.116 0.000 2.535 270 F HA 0.100 4.623 4.527 -0.007 0.000 0.367 270 F C 1.808 177.638 175.800 0.050 0.000 1.096 270 F CA -0.728 57.311 58.000 0.065 0.000 1.088 270 F CB 0.811 39.840 39.000 0.047 0.000 1.387 270 F HN 0.383 nan 8.300 nan 0.000 0.494 271 N N 0.720 119.613 118.700 0.323 0.000 2.080 271 N HA -0.154 4.579 4.740 -0.012 0.000 0.189 271 N C 1.052 176.624 175.510 0.105 0.000 1.036 271 N CA 1.524 54.665 53.050 0.152 0.000 0.846 271 N CB -0.436 38.112 38.487 0.101 0.000 1.015 271 N HN 0.589 nan 8.380 nan 0.000 0.423 272 D N -0.797 119.658 120.400 0.091 0.000 2.358 272 D HA 0.074 4.707 4.640 -0.012 0.000 0.241 272 D C 1.051 177.396 176.300 0.075 0.000 1.094 272 D CA 0.712 54.742 54.000 0.050 0.000 0.907 272 D CB -0.767 40.034 40.800 0.001 0.000 0.893 272 D HN 0.317 nan 8.370 nan 0.000 0.528 273 G N 0.172 109.043 108.800 0.119 0.000 2.184 273 G HA2 -0.315 3.637 3.960 -0.012 0.000 0.264 273 G HA3 -0.315 3.637 3.960 -0.012 0.000 0.264 273 G C 0.567 175.552 174.900 0.142 0.000 0.975 273 G CA 0.856 46.022 45.100 0.110 0.000 0.642 273 G HN 0.809 nan 8.290 nan 0.000 0.536 274 T N -1.998 112.666 114.554 0.184 0.000 2.754 274 T HA 0.640 4.982 4.350 -0.012 0.000 0.286 274 T C -0.130 174.726 174.700 0.260 0.000 0.997 274 T CA 0.085 62.298 62.100 0.188 0.000 0.982 274 T CB 2.083 71.032 68.868 0.136 0.000 1.027 274 T HN 0.380 nan 8.240 nan 0.000 0.529 275 E N -0.042 120.262 120.200 0.172 0.000 2.278 275 E HA 0.473 4.815 4.350 -0.012 0.000 0.272 275 E C -0.951 175.583 176.600 -0.111 0.000 0.890 275 E CA -0.590 55.823 56.400 0.022 0.000 0.770 275 E CB 2.391 32.179 29.700 0.147 0.000 1.212 275 E HN 0.750 nan 8.360 nan 0.000 0.415 276 E N 1.385 121.409 120.200 -0.295 0.000 2.429 276 E HA 0.283 4.626 4.350 -0.012 0.000 0.276 276 E C -1.566 174.687 176.600 -0.578 0.000 0.953 276 E CA -0.772 55.418 56.400 -0.350 0.000 0.787 276 E CB 1.643 31.204 29.700 -0.230 0.000 1.307 276 E HN 0.253 nan 8.360 nan 0.000 0.458 277 D N 1.421 121.516 120.400 -0.508 0.000 2.414 277 D HA 0.285 4.918 4.640 -0.012 0.000 0.232 277 D C -1.353 174.672 176.300 -0.458 0.000 1.070 277 D CA -0.047 53.729 54.000 -0.373 0.000 0.839 277 D CB 0.562 41.279 40.800 -0.139 0.000 1.079 277 D HN 0.238 nan 8.370 nan 0.000 0.521 278 Y N 0.749 120.992 120.300 -0.095 0.000 2.409 278 Y HA 0.209 4.751 4.550 -0.014 0.000 0.339 278 Y C 1.541 177.358 175.900 -0.138 0.000 1.033 278 Y CA -0.889 57.135 58.100 -0.128 0.000 1.094 278 Y CB 1.487 39.868 38.460 -0.132 0.000 1.210 278 Y HN 0.176 nan 8.280 nan 0.000 0.456 279 D N 0.839 121.228 120.400 -0.018 0.000 2.144 279 D HA -0.103 4.530 4.640 -0.012 0.000 0.200 279 D C 0.057 176.308 176.300 -0.083 0.000 0.978 279 D CA 1.532 55.489 54.000 -0.070 0.000 0.833 279 D CB 0.407 41.131 40.800 -0.126 0.000 0.961 279 D HN 0.600 nan 8.370 nan 0.000 0.470 280 Q N -0.867 118.854 119.800 -0.132 0.000 2.456 280 Q HA 0.487 4.820 4.340 -0.012 0.000 0.284 280 Q C -1.673 174.198 176.000 -0.215 0.000 1.061 280 Q CA -0.581 55.122 55.803 -0.168 0.000 0.799 280 Q CB 3.800 32.394 28.738 -0.240 0.000 1.445 280 Q HN -0.095 nan 8.270 nan 0.000 0.411 281 V N 2.920 122.721 119.914 -0.188 0.000 2.482 281 V HA 0.616 4.729 4.120 -0.012 0.000 0.295 281 V C -1.414 174.568 176.094 -0.186 0.000 1.026 281 V CA -0.444 61.725 62.300 -0.220 0.000 0.856 281 V CB 1.550 33.267 31.823 -0.177 0.000 1.001 281 V HN 0.891 nan 8.190 nan 0.000 0.424 282 M N 7.375 126.849 119.600 -0.210 0.000 2.238 282 M HA 0.569 5.042 4.480 -0.012 0.000 0.350 282 M C -1.491 174.731 176.300 -0.130 0.000 1.138 282 M CA -0.681 54.510 55.300 -0.181 0.000 1.040 282 M CB 1.385 33.863 32.600 -0.203 0.000 1.639 282 M HN 0.653 nan 8.290 nan 0.000 0.451 283 L N 5.488 126.640 121.223 -0.118 0.000 2.287 283 L HA 0.430 4.763 4.340 -0.012 0.000 0.280 283 L C 0.367 177.194 176.870 -0.071 0.000 1.055 283 L CA -0.521 54.275 54.840 -0.074 0.000 0.863 283 L CB 0.711 42.735 42.059 -0.058 0.000 1.245 283 L HN 0.841 nan 8.230 nan 0.000 0.432 284 A N 3.531 126.330 122.820 -0.034 0.000 3.258 284 A HA 0.272 4.585 4.320 -0.012 0.000 0.275 284 A C 1.362 178.967 177.584 0.036 0.000 1.452 284 A CA -0.285 51.751 52.037 -0.002 0.000 1.120 284 A CB -0.337 18.683 19.000 0.033 0.000 1.107 284 A HN 0.616 nan 8.150 nan 0.000 0.651 285 I N 0.105 120.690 120.570 0.024 0.000 2.286 285 I HA 0.096 4.259 4.170 -0.012 0.000 0.245 285 I C 1.388 177.543 176.117 0.064 0.000 1.104 285 I CA 1.620 62.950 61.300 0.050 0.000 1.397 285 I CB -1.461 36.561 38.000 0.037 0.000 1.072 285 I HN 0.488 nan 8.210 nan 0.000 0.417 286 G N 0.409 109.238 108.800 0.049 0.000 2.313 286 G HA2 0.382 4.335 3.960 -0.012 0.000 0.296 286 G HA3 0.382 4.335 3.960 -0.012 0.000 0.296 286 G C -1.020 173.909 174.900 0.048 0.000 1.356 286 G CA -0.961 44.177 45.100 0.064 0.000 0.833 286 G HN 0.035 nan 8.290 nan 0.000 0.552 287 R N 0.319 120.858 120.500 0.065 0.000 2.467 287 R HA 0.504 4.836 4.340 -0.012 0.000 0.299 287 R C -0.018 176.339 176.300 0.095 0.000 1.120 287 R CA -0.645 55.498 56.100 0.073 0.000 0.940 287 R CB 1.876 32.217 30.300 0.067 0.000 1.161 287 R HN 0.747 nan 8.270 nan 0.000 0.506 288 V N 1.072 121.057 119.914 0.117 0.000 2.583 288 V HA 0.414 4.527 4.120 -0.012 0.000 0.287 288 V C -2.246 173.931 176.094 0.138 0.000 1.051 288 V CA -2.501 59.870 62.300 0.118 0.000 1.010 288 V CB 0.637 32.531 31.823 0.118 0.000 0.988 288 V HN 0.478 nan 8.190 nan 0.000 0.478 289 P HA 0.122 nan 4.420 nan 0.000 0.264 289 P C -0.454 176.904 177.300 0.096 0.000 1.183 289 P CA 0.069 63.226 63.100 0.094 0.000 0.763 289 P CB 0.276 32.014 31.700 0.064 0.000 0.807 290 R N 2.529 123.086 120.500 0.095 0.000 2.870 290 R HA 0.227 4.560 4.340 -0.012 0.000 0.254 290 R C 0.211 176.520 176.300 0.016 0.000 1.392 290 R CA 0.146 56.278 56.100 0.053 0.000 1.322 290 R CB -0.478 29.857 30.300 0.058 0.000 1.205 290 R HN 0.554 nan 8.270 nan 0.000 0.597 291 S N 0.925 116.630 115.700 0.007 0.000 2.817 291 S HA 0.015 4.478 4.470 -0.012 0.000 0.262 291 S C 0.731 175.322 174.600 -0.015 0.000 1.051 291 S CA -0.577 57.622 58.200 -0.001 0.000 1.185 291 S CB 0.579 63.785 63.200 0.010 0.000 1.152 291 S HN 0.441 nan 8.310 nan 0.000 0.653 292 Q N 1.986 121.771 119.800 -0.024 0.000 2.226 292 Q HA 0.303 4.635 4.340 -0.012 0.000 0.204 292 Q C 2.057 178.026 176.000 -0.051 0.000 0.975 292 Q CA 1.682 57.466 55.803 -0.032 0.000 0.866 292 Q CB -0.489 28.230 28.738 -0.032 0.000 0.915 292 Q HN 0.784 nan 8.270 nan 0.000 0.440 293 A N -0.109 122.672 122.820 -0.065 0.000 2.044 293 A HA 0.114 4.427 4.320 -0.012 0.000 0.213 293 A C 1.563 179.115 177.584 -0.053 0.000 1.169 293 A CA 0.072 52.061 52.037 -0.080 0.000 0.724 293 A CB -0.117 18.816 19.000 -0.113 0.000 0.840 293 A HN 0.310 nan 8.150 nan 0.000 0.463 294 L N -0.274 120.931 121.223 -0.030 0.000 2.675 294 L HA -0.049 4.283 4.340 -0.012 0.000 0.238 294 L C 0.209 177.067 176.870 -0.020 0.000 1.155 294 L CA 0.207 55.038 54.840 -0.016 0.000 0.881 294 L CB -0.880 41.176 42.059 -0.005 0.000 1.008 294 L HN 0.475 nan 8.230 nan 0.000 0.443 295 Q N -0.193 119.590 119.800 -0.030 0.000 2.439 295 Q HA -0.213 4.120 4.340 -0.012 0.000 0.325 295 Q C 0.939 176.928 176.000 -0.018 0.000 1.372 295 Q CA -0.096 55.690 55.803 -0.028 0.000 0.909 295 Q CB -0.785 27.933 28.738 -0.034 0.000 1.167 295 Q HN 0.400 nan 8.270 nan 0.000 0.418 296 L N 0.042 121.256 121.223 -0.015 0.000 2.141 296 L HA -0.149 4.183 4.340 -0.012 0.000 0.209 296 L C 2.063 178.927 176.870 -0.010 0.000 1.094 296 L CA 2.472 57.305 54.840 -0.011 0.000 0.763 296 L CB -1.357 40.697 42.059 -0.008 0.000 0.908 296 L HN 0.549 nan 8.230 nan 0.000 0.437 297 D N 0.170 120.564 120.400 -0.011 0.000 2.133 297 D HA -0.259 4.374 4.640 -0.012 0.000 0.192 297 D C 1.976 178.271 176.300 -0.008 0.000 1.001 297 D CA 1.408 55.402 54.000 -0.009 0.000 0.844 297 D CB -0.331 40.463 40.800 -0.010 0.000 0.944 297 D HN 0.206 nan 8.370 nan 0.000 0.447 298 K N 0.112 120.506 120.400 -0.010 0.000 2.020 298 K HA -0.072 4.240 4.320 -0.012 0.000 0.212 298 K C 2.211 178.809 176.600 -0.003 0.000 1.050 298 K CA 1.526 57.809 56.287 -0.006 0.000 0.929 298 K CB -0.287 32.208 32.500 -0.009 0.000 0.714 298 K HN 0.276 nan 8.250 nan 0.000 0.443 299 A N 0.088 122.905 122.820 -0.006 0.000 2.218 299 A HA 0.186 4.499 4.320 -0.012 0.000 0.209 299 A C 0.960 178.539 177.584 -0.008 0.000 1.168 299 A CA 0.728 52.761 52.037 -0.006 0.000 0.804 299 A CB -0.100 18.894 19.000 -0.010 0.000 0.834 299 A HN 0.431 nan 8.150 nan 0.000 0.482 300 G N -0.511 108.284 108.800 -0.008 0.000 2.353 300 G HA2 -0.108 3.845 3.960 -0.012 0.000 0.294 300 G HA3 -0.108 3.845 3.960 -0.012 0.000 0.294 300 G C -0.225 174.668 174.900 -0.012 0.000 1.077 300 G CA 0.164 45.259 45.100 -0.008 0.000 1.098 300 G HN 0.864 nan 8.290 nan 0.000 0.511 301 V N 0.764 120.670 119.914 -0.013 0.000 2.370 301 V HA 0.431 4.544 4.120 -0.012 0.000 0.283 301 V C 1.052 177.138 176.094 -0.013 0.000 1.023 301 V CA -0.909 61.382 62.300 -0.016 0.000 0.857 301 V CB 1.507 33.322 31.823 -0.014 0.000 0.985 301 V HN 0.505 nan 8.190 nan 0.000 0.443 302 R N 2.946 123.437 120.500 -0.016 0.000 2.351 302 R HA 0.326 4.658 4.340 -0.012 0.000 0.318 302 R C 0.336 176.630 176.300 -0.009 0.000 1.055 302 R CA 0.063 56.156 56.100 -0.012 0.000 0.968 302 R CB 0.502 30.794 30.300 -0.014 0.000 0.974 302 R HN 0.899 nan 8.270 nan 0.000 0.439 303 T N 0.185 114.736 114.554 -0.005 0.000 2.772 303 T HA 0.462 4.804 4.350 -0.012 0.000 0.288 303 T C 0.817 175.518 174.700 0.002 0.000 0.994 303 T CA -0.846 61.254 62.100 -0.000 0.000 0.951 303 T CB 1.888 70.758 68.868 0.002 0.000 0.933 303 T HN 0.547 nan 8.240 nan 0.000 0.447 304 G N 2.594 111.396 108.800 0.003 0.000 3.311 304 G HA2 0.281 4.233 3.960 -0.012 0.000 0.169 304 G HA3 0.281 4.233 3.960 -0.012 0.000 0.169 304 G C -0.187 174.719 174.900 0.010 0.000 1.852 304 G CA -0.847 44.256 45.100 0.005 0.000 1.010 304 G HN 0.747 nan 8.290 nan 0.000 0.530 305 K N 1.645 122.052 120.400 0.012 0.000 2.338 305 K HA 0.152 4.464 4.320 -0.012 0.000 0.290 305 K C -0.514 176.100 176.600 0.025 0.000 1.069 305 K CA 0.130 56.428 56.287 0.018 0.000 0.941 305 K CB 0.446 32.957 32.500 0.017 0.000 1.023 305 K HN 0.428 nan 8.250 nan 0.000 0.477 306 N N 1.958 120.674 118.700 0.027 0.000 2.815 306 N HA -0.186 4.547 4.740 -0.012 0.000 0.249 306 N C 0.588 176.120 175.510 0.037 0.000 1.114 306 N CA 1.141 54.212 53.050 0.036 0.000 0.717 306 N CB -1.375 37.138 38.487 0.044 0.000 1.074 306 N HN 1.032 nan 8.380 nan 0.000 0.555 307 G N -2.055 106.761 108.800 0.027 0.000 2.225 307 G HA2 -0.143 3.810 3.960 -0.012 0.000 0.254 307 G HA3 -0.143 3.810 3.960 -0.012 0.000 0.254 307 G C 0.385 175.299 174.900 0.023 0.000 0.988 307 G CA 0.550 45.665 45.100 0.024 0.000 0.625 307 G HN 1.368 nan 8.290 nan 0.000 0.527 308 A N 0.328 123.164 122.820 0.026 0.000 2.546 308 A HA 0.521 4.833 4.320 -0.012 0.000 0.243 308 A C 0.837 178.429 177.584 0.013 0.000 1.063 308 A CA 0.680 52.731 52.037 0.023 0.000 0.757 308 A CB 0.517 19.531 19.000 0.024 0.000 0.991 308 A HN 1.229 nan 8.150 nan 0.000 0.503 309 V N 4.671 124.592 119.914 0.012 0.000 2.470 309 V HA 0.047 4.160 4.120 -0.012 0.000 0.276 309 V C 0.639 176.731 176.094 -0.004 0.000 1.040 309 V CA 0.133 62.434 62.300 0.003 0.000 1.008 309 V CB 0.490 32.314 31.823 0.003 0.000 0.990 309 V HN 0.950 nan 8.190 nan 0.000 0.477 310 Q N 3.615 123.409 119.800 -0.011 0.000 2.293 310 Q HA 0.498 4.830 4.340 -0.012 0.000 0.263 310 Q C -0.286 175.698 176.000 -0.027 0.000 1.002 310 Q CA -0.174 55.619 55.803 -0.017 0.000 0.910 310 Q CB 1.548 30.276 28.738 -0.016 0.000 1.185 310 Q HN 0.790 nan 8.270 nan 0.000 0.401 311 V N -0.890 119.007 119.914 -0.028 0.000 3.141 311 V HA 0.562 4.674 4.120 -0.012 0.000 0.312 311 V C -0.682 175.397 176.094 -0.024 0.000 1.157 311 V CA -1.170 61.110 62.300 -0.033 0.000 1.041 311 V CB 2.011 33.825 31.823 -0.015 0.000 1.071 311 V HN 0.810 nan 8.190 nan 0.000 0.441 312 D N 1.484 121.880 120.400 -0.007 0.000 2.496 312 D HA 0.616 5.249 4.640 -0.012 0.000 0.283 312 D C 1.171 177.477 176.300 0.010 0.000 1.214 312 D CA 0.030 54.041 54.000 0.019 0.000 1.089 312 D CB 0.653 41.498 40.800 0.074 0.000 1.141 312 D HN 0.812 nan 8.370 nan 0.000 0.580 313 A N -1.656 121.152 122.820 -0.019 0.000 2.168 313 A HA -0.035 4.278 4.320 -0.012 0.000 0.215 313 A C 0.968 178.382 177.584 -0.283 0.000 1.152 313 A CA 0.751 52.675 52.037 -0.188 0.000 0.716 313 A CB -0.903 17.910 19.000 -0.313 0.000 0.794 313 A HN 0.572 nan 8.150 nan 0.000 0.465 314 Y N -1.472 118.883 120.300 0.092 0.000 2.531 314 Y HA 0.245 4.788 4.550 -0.012 0.000 0.249 314 Y C 1.239 177.297 175.900 0.263 0.000 1.168 314 Y CA 0.307 58.505 58.100 0.164 0.000 1.226 314 Y CB 0.382 38.936 38.460 0.156 0.000 1.177 314 Y HN 0.265 nan 8.280 nan 0.000 0.527 315 S N -0.609 115.246 115.700 0.259 0.000 2.931 315 S HA -0.245 4.218 4.470 -0.012 0.000 0.271 315 S C 0.398 174.998 174.600 0.001 0.000 1.309 315 S CA 0.784 59.111 58.200 0.212 0.000 1.181 315 S CB -1.273 62.128 63.200 0.336 0.000 1.435 315 S HN 0.508 nan 8.310 nan 0.000 0.670 316 K N 2.972 123.229 120.400 -0.237 0.000 2.368 316 K HA 0.378 4.691 4.320 -0.012 0.000 0.282 316 K C 0.953 177.345 176.600 -0.347 0.000 1.035 316 K CA 0.593 56.427 56.287 -0.756 0.000 0.973 316 K CB 0.595 32.767 32.500 -0.546 0.000 0.957 316 K HN 0.389 nan 8.250 nan 0.000 0.474 317 T N 0.008 114.362 114.554 -0.332 0.000 2.924 317 T HA 0.073 4.416 4.350 -0.012 0.000 0.301 317 T C 1.402 176.035 174.700 -0.113 0.000 1.120 317 T CA 0.157 62.165 62.100 -0.152 0.000 0.940 317 T CB 0.594 69.403 68.868 -0.099 0.000 1.591 317 T HN 0.591 nan 8.240 nan 0.000 0.578 318 S N -0.796 114.863 115.700 -0.068 0.000 2.419 318 S HA 0.031 4.494 4.470 -0.012 0.000 0.233 318 S C 0.744 175.317 174.600 -0.045 0.000 1.016 318 S CA 0.208 58.380 58.200 -0.047 0.000 0.974 318 S CB -0.776 62.406 63.200 -0.030 0.000 0.786 318 S HN 0.605 nan 8.310 nan 0.000 0.492 319 V N 2.793 122.676 119.914 -0.051 0.000 2.483 319 V HA 0.313 4.426 4.120 -0.012 0.000 0.295 319 V C 0.486 176.552 176.094 -0.046 0.000 1.035 319 V CA -0.743 61.533 62.300 -0.039 0.000 0.896 319 V CB 1.623 33.425 31.823 -0.035 0.000 0.986 319 V HN 0.090 nan 8.190 nan 0.000 0.447 320 D N 3.117 123.508 120.400 -0.015 0.000 2.178 320 D HA -0.139 4.494 4.640 -0.012 0.000 0.201 320 D C 1.637 178.029 176.300 0.152 0.000 0.980 320 D CA 1.911 55.925 54.000 0.024 0.000 0.842 320 D CB -0.032 40.796 40.800 0.047 0.000 0.948 320 D HN 0.852 nan 8.370 nan 0.000 0.472 321 N N -0.214 118.562 118.700 0.127 0.000 2.373 321 N HA 0.022 4.755 4.740 -0.012 0.000 0.181 321 N C 0.332 176.072 175.510 0.384 0.000 1.082 321 N CA 0.134 53.325 53.050 0.236 0.000 0.885 321 N CB 0.046 38.444 38.487 -0.147 0.000 0.977 321 N HN 0.114 nan 8.380 nan 0.000 0.462 322 I N 0.531 121.229 120.570 0.212 0.000 2.359 322 I HA 0.289 4.452 4.170 -0.012 0.000 0.294 322 I C -0.857 175.371 176.117 0.186 0.000 0.987 322 I CA -0.849 60.572 61.300 0.202 0.000 1.225 322 I CB 0.694 38.723 38.000 0.048 0.000 1.366 322 I HN -0.064 nan 8.210 nan 0.000 0.466 323 Y N 3.620 123.954 120.300 0.056 0.000 2.605 323 Y HA 0.815 5.357 4.550 -0.013 0.000 0.343 323 Y C -0.051 175.804 175.900 -0.076 0.000 1.036 323 Y CA -1.036 57.066 58.100 0.004 0.000 1.065 323 Y CB 2.140 40.592 38.460 -0.013 0.000 1.288 323 Y HN 0.543 nan 8.280 nan 0.000 0.481 324 A N 2.015 124.882 122.820 0.078 0.000 2.488 324 A HA 0.867 5.180 4.320 -0.012 0.000 0.298 324 A C -1.377 176.217 177.584 0.016 0.000 1.044 324 A CA -0.581 51.464 52.037 0.014 0.000 0.693 324 A CB 0.962 19.969 19.000 0.012 0.000 1.272 324 A HN 0.713 nan 8.150 nan 0.000 0.402 325 I N -0.894 119.670 120.570 -0.011 0.000 3.074 325 I HA 0.944 5.107 4.170 -0.012 0.000 0.310 325 I C 0.539 176.672 176.117 0.026 0.000 1.153 325 I CA -0.382 60.927 61.300 0.015 0.000 0.993 325 I CB 1.936 39.929 38.000 -0.012 0.000 1.237 325 I HN 1.905 nan 8.210 nan 0.000 0.443 326 G N 2.695 111.522 108.800 0.046 0.000 2.645 326 G HA2 -0.246 3.707 3.960 -0.012 0.000 0.239 326 G HA3 -0.246 3.707 3.960 -0.012 0.000 0.239 326 G C 0.026 174.957 174.900 0.051 0.000 1.331 326 G CA 0.559 45.686 45.100 0.045 0.000 0.890 326 G HN 0.872 nan 8.290 nan 0.000 0.572 327 D N -0.842 119.588 120.400 0.050 0.000 2.239 327 D HA -0.096 4.537 4.640 -0.012 0.000 0.202 327 D C 2.391 178.726 176.300 0.058 0.000 0.993 327 D CA 1.406 55.439 54.000 0.056 0.000 0.874 327 D CB -0.228 40.610 40.800 0.063 0.000 0.922 327 D HN 0.540 nan 8.370 nan 0.000 0.464 328 V N 0.784 120.729 119.914 0.053 0.000 2.759 328 V HA -0.183 3.930 4.120 -0.012 0.000 0.256 328 V C 2.251 178.368 176.094 0.038 0.000 1.080 328 V CA 2.247 64.575 62.300 0.047 0.000 1.101 328 V CB -0.517 31.329 31.823 0.038 0.000 0.698 328 V HN 0.419 nan 8.190 nan 0.000 0.477 329 T N -2.667 111.910 114.554 0.038 0.000 3.014 329 T HA -0.025 4.318 4.350 -0.012 0.000 0.263 329 T C 1.166 175.883 174.700 0.030 0.000 1.078 329 T CA 0.696 62.815 62.100 0.031 0.000 1.135 329 T CB -0.413 68.477 68.868 0.035 0.000 0.895 329 T HN 0.495 nan 8.240 nan 0.000 0.480 330 N N 1.065 119.791 118.700 0.043 0.000 2.726 330 N HA -0.162 4.571 4.740 -0.012 0.000 0.253 330 N C 0.302 175.834 175.510 0.037 0.000 1.059 330 N CA 0.449 53.525 53.050 0.043 0.000 0.701 330 N CB -1.156 37.355 38.487 0.040 0.000 0.899 330 N HN 0.660 nan 8.380 nan 0.000 0.548 331 R N -0.832 119.702 120.500 0.057 0.000 1.806 331 R HA 0.409 4.742 4.340 -0.012 0.000 0.156 331 R C 0.010 176.374 176.300 0.107 0.000 1.954 331 R CA 0.745 56.883 56.100 0.063 0.000 1.548 331 R CB 0.228 30.565 30.300 0.062 0.000 1.149 331 R HN 0.054 nan 8.270 nan 0.000 0.478 332 V N 2.540 122.553 119.914 0.165 0.000 2.293 332 V HA 0.257 4.369 4.120 -0.012 0.000 0.275 332 V C -0.115 176.007 176.094 0.046 0.000 1.021 332 V CA -0.181 62.177 62.300 0.097 0.000 0.815 332 V CB 1.317 33.197 31.823 0.095 0.000 1.025 332 V HN 0.408 nan 8.190 nan 0.000 0.448 333 M N 6.576 126.189 119.600 0.022 0.000 3.282 333 M HA 0.306 4.779 4.480 -0.012 0.000 0.242 333 M C -0.899 175.376 176.300 -0.041 0.000 1.568 333 M CA 0.840 56.140 55.300 -0.000 0.000 1.668 333 M CB -0.622 31.978 32.600 -0.000 0.000 1.236 333 M HN 0.471 nan 8.290 nan 0.000 0.527 334 L N -0.540 120.668 121.223 -0.025 0.000 2.409 334 L HA 0.383 4.716 4.340 -0.012 0.000 0.262 334 L C 1.138 178.000 176.870 -0.013 0.000 0.992 334 L CA -0.676 54.144 54.840 -0.033 0.000 0.817 334 L CB 2.097 44.136 42.059 -0.033 0.000 1.350 334 L HN 0.206 nan 8.230 nan 0.000 0.411 335 T N 0.939 115.488 114.554 -0.007 0.000 2.652 335 T HA -0.081 4.262 4.350 -0.012 0.000 0.267 335 T C -1.112 173.587 174.700 -0.001 0.000 1.039 335 T CA 1.908 64.008 62.100 -0.000 0.000 1.153 335 T CB -0.570 68.298 68.868 0.000 0.000 0.863 335 T HN 0.489 nan 8.240 nan 0.000 0.428 336 P HA 0.039 nan 4.420 nan 0.000 0.221 336 P C 1.511 178.799 177.300 -0.020 0.000 1.150 336 P CA 0.438 63.534 63.100 -0.006 0.000 0.800 336 P CB -0.169 31.529 31.700 -0.003 0.000 0.787 337 V N 0.562 120.456 119.914 -0.033 0.000 2.270 337 V HA -0.243 3.870 4.120 -0.012 0.000 0.245 337 V C 2.538 178.611 176.094 -0.035 0.000 1.043 337 V CA 2.311 64.571 62.300 -0.067 0.000 1.014 337 V CB -1.753 30.022 31.823 -0.080 0.000 0.645 337 V HN 0.102 nan 8.190 nan 0.000 0.447 338 A N -0.092 122.726 122.820 -0.003 0.000 1.908 338 A HA -0.200 4.112 4.320 -0.012 0.000 0.218 338 A C 2.199 179.800 177.584 0.028 0.000 1.181 338 A CA 2.054 54.102 52.037 0.019 0.000 0.627 338 A CB -0.623 18.390 19.000 0.021 0.000 0.818 338 A HN 0.509 nan 8.150 nan 0.000 0.445 339 I N -0.429 120.154 120.570 0.022 0.000 2.163 339 I HA -0.295 3.868 4.170 -0.012 0.000 0.243 339 I C 2.438 178.582 176.117 0.045 0.000 1.085 339 I CA 1.896 63.217 61.300 0.034 0.000 1.347 339 I CB -0.421 37.592 38.000 0.021 0.000 1.044 339 I HN 0.449 nan 8.210 nan 0.000 0.408 340 N N 0.703 119.417 118.700 0.022 0.000 2.188 340 N HA -0.192 4.541 4.740 -0.012 0.000 0.184 340 N C 1.764 177.302 175.510 0.047 0.000 1.018 340 N CA 1.234 54.297 53.050 0.023 0.000 0.858 340 N CB 0.049 38.525 38.487 -0.018 0.000 0.989 340 N HN 0.278 nan 8.380 nan 0.000 0.426 341 E N -0.963 119.264 120.200 0.045 0.000 2.110 341 E HA -0.094 4.248 4.350 -0.012 0.000 0.193 341 E C 1.892 178.579 176.600 0.146 0.000 0.988 341 E CA 1.017 57.473 56.400 0.092 0.000 0.804 341 E CB -0.261 29.491 29.700 0.086 0.000 0.745 341 E HN 0.516 nan 8.360 nan 0.000 0.458 342 G N 1.010 109.885 108.800 0.126 0.000 2.404 342 G HA2 -0.238 3.715 3.960 -0.012 0.000 0.215 342 G HA3 -0.238 3.715 3.960 -0.012 0.000 0.215 342 G C 1.683 176.733 174.900 0.249 0.000 1.174 342 G CA 0.805 46.011 45.100 0.177 0.000 0.780 342 G HN 0.347 nan 8.290 nan 0.000 0.537 343 A N 1.132 124.058 122.820 0.176 0.000 1.940 343 A HA 0.216 4.529 4.320 -0.012 0.000 0.219 343 A C 2.785 180.460 177.584 0.151 0.000 1.176 343 A CA 2.347 54.482 52.037 0.163 0.000 0.631 343 A CB -0.725 18.346 19.000 0.119 0.000 0.814 343 A HN 0.771 nan 8.150 nan 0.000 0.446 344 A N -0.898 122.011 122.820 0.149 0.000 1.873 344 A HA -0.018 4.295 4.320 -0.012 0.000 0.215 344 A C 2.061 179.733 177.584 0.146 0.000 1.186 344 A CA 1.505 53.625 52.037 0.139 0.000 0.616 344 A CB -0.819 18.263 19.000 0.138 0.000 0.823 344 A HN 0.834 nan 8.150 nan 0.000 0.442 345 F N 0.938 120.913 119.950 0.041 0.000 2.091 345 F HA -0.228 4.293 4.527 -0.010 0.000 0.299 345 F C 2.078 177.788 175.800 -0.149 0.000 1.103 345 F CA 2.259 60.227 58.000 -0.054 0.000 1.228 345 F CB -0.363 38.607 39.000 -0.050 0.000 0.984 345 F HN 0.035 nan 8.300 nan 0.000 0.477 346 V N 0.780 120.578 119.914 -0.194 0.000 2.295 346 V HA -0.302 3.811 4.120 -0.012 0.000 0.246 346 V C 2.249 178.191 176.094 -0.253 0.000 1.049 346 V CA 2.416 64.584 62.300 -0.220 0.000 1.024 346 V CB -0.772 31.137 31.823 0.144 0.000 0.648 346 V HN 0.388 nan 8.190 nan 0.000 0.447 347 E N -0.262 119.882 120.200 -0.094 0.000 2.153 347 E HA -0.184 4.159 4.350 -0.012 0.000 0.194 347 E C 2.242 178.743 176.600 -0.165 0.000 0.988 347 E CA 1.768 58.128 56.400 -0.066 0.000 0.811 347 E CB -0.280 29.438 29.700 0.030 0.000 0.746 347 E HN 0.603 nan 8.360 nan 0.000 0.466 348 T N 0.389 114.812 114.554 -0.219 0.000 2.668 348 T HA -0.136 4.207 4.350 -0.012 0.000 0.262 348 T C 2.160 176.598 174.700 -0.438 0.000 1.045 348 T CA 1.828 63.782 62.100 -0.243 0.000 1.152 348 T CB -0.145 68.650 68.868 -0.122 0.000 0.864 348 T HN 0.199 nan 8.240 nan 0.000 0.419 349 V N -1.834 117.591 119.914 -0.815 0.000 2.949 349 V HA 0.295 4.407 4.120 -0.012 0.000 0.245 349 V C 1.683 177.171 176.094 -1.010 0.000 1.086 349 V CA 0.747 62.410 62.300 -1.062 0.000 1.097 349 V CB -0.751 30.025 31.823 -1.746 0.000 0.762 349 V HN 0.327 nan 8.190 nan 0.000 0.470 350 F N 1.913 121.485 119.950 -0.630 0.000 2.720 350 F HA 0.589 5.109 4.527 -0.012 0.000 0.301 350 F C 2.222 177.568 175.800 -0.756 0.000 1.103 350 F CA 0.429 58.060 58.000 -0.616 0.000 1.291 350 F CB -0.189 38.417 39.000 -0.656 0.000 1.086 350 F HN 0.233 nan 8.300 nan 0.000 0.592 351 G N -0.807 107.731 108.800 -0.436 0.000 2.719 351 G HA2 0.367 4.320 3.960 -0.012 0.000 0.211 351 G HA3 0.367 4.320 3.960 -0.012 0.000 0.211 351 G C 1.700 176.555 174.900 -0.076 0.000 1.140 351 G CA 0.584 45.560 45.100 -0.207 0.000 0.790 351 G HN 0.519 nan 8.290 nan 0.000 0.529 352 G N 0.564 109.286 108.800 -0.130 0.000 2.454 352 G HA2 -0.283 3.670 3.960 -0.012 0.000 0.225 352 G HA3 -0.283 3.670 3.960 -0.012 0.000 0.225 352 G C 0.555 175.416 174.900 -0.066 0.000 1.138 352 G CA 0.426 45.477 45.100 -0.081 0.000 0.667 352 G HN 0.773 nan 8.290 nan 0.000 0.512 353 K N 2.861 123.237 120.400 -0.039 0.000 2.257 353 K HA 0.558 4.870 4.320 -0.012 0.000 0.270 353 K C -2.442 174.152 176.600 -0.010 0.000 1.098 353 K CA -1.712 54.566 56.287 -0.015 0.000 0.943 353 K CB 1.823 34.331 32.500 0.014 0.000 1.316 353 K HN 0.298 nan 8.250 nan 0.000 0.447 354 P HA 0.089 nan 4.420 nan 0.000 0.272 354 P C -0.607 176.798 177.300 0.175 0.000 1.240 354 P CA -0.447 62.663 63.100 0.016 0.000 0.791 354 P CB 0.772 32.387 31.700 -0.141 0.000 0.978 355 R N 0.071 120.778 120.500 0.345 0.000 2.644 355 R HA 0.580 4.913 4.340 -0.012 0.000 0.257 355 R C -1.905 174.502 176.300 0.180 0.000 1.082 355 R CA -0.621 55.641 56.100 0.270 0.000 0.927 355 R CB 1.971 32.352 30.300 0.135 0.000 1.258 355 R HN 0.593 nan 8.270 nan 0.000 0.459 356 A N 2.084 124.863 122.820 -0.068 0.000 2.330 356 A HA 0.556 4.869 4.320 -0.012 0.000 0.327 356 A C -0.447 177.097 177.584 -0.067 0.000 1.155 356 A CA -0.433 51.445 52.037 -0.265 0.000 0.803 356 A CB 1.361 20.013 19.000 -0.581 0.000 1.208 356 A HN 0.556 nan 8.150 nan 0.000 0.477 357 T N 2.042 116.595 114.554 -0.001 0.000 2.799 357 T HA 0.124 4.467 4.350 -0.012 0.000 0.296 357 T C -0.117 174.610 174.700 0.045 0.000 0.947 357 T CA 0.495 62.598 62.100 0.005 0.000 1.141 357 T CB 0.051 68.899 68.868 -0.034 0.000 0.891 357 T HN 0.613 nan 8.240 nan 0.000 0.533 358 D N 2.146 122.539 120.400 -0.011 0.000 2.348 358 D HA 0.042 4.675 4.640 -0.012 0.000 0.259 358 D C 0.792 177.081 176.300 -0.019 0.000 1.296 358 D CA 0.037 54.048 54.000 0.019 0.000 0.931 358 D CB 0.421 41.223 40.800 0.003 0.000 1.067 358 D HN 0.547 nan 8.370 nan 0.000 0.503 359 H N 0.723 119.784 119.070 -0.015 0.000 2.535 359 H HA 0.079 4.628 4.556 -0.012 0.000 0.273 359 H C 0.610 175.935 175.328 -0.005 0.000 0.983 359 H CA 0.742 56.785 56.048 -0.009 0.000 1.238 359 H CB 0.327 30.082 29.762 -0.012 0.000 1.412 359 H HN 0.330 nan 8.280 nan 0.000 0.562 360 T N -1.121 113.489 114.554 0.093 0.000 2.909 360 T HA 0.256 4.599 4.350 -0.012 0.000 0.286 360 T C 0.219 174.933 174.700 0.025 0.000 1.002 360 T CA -1.009 61.124 62.100 0.054 0.000 1.074 360 T CB 1.422 70.320 68.868 0.052 0.000 0.984 360 T HN 0.260 nan 8.240 nan 0.000 0.495 361 K N -0.048 120.360 120.400 0.013 0.000 3.125 361 K HA -0.101 4.212 4.320 -0.012 0.000 0.268 361 K C -0.649 175.946 176.600 -0.009 0.000 1.078 361 K CA 0.132 56.418 56.287 -0.002 0.000 0.775 361 K CB -2.019 30.482 32.500 0.002 0.000 1.253 361 K HN 0.542 nan 8.250 nan 0.000 0.486 362 V N 1.157 121.064 119.914 -0.012 0.000 2.385 362 V HA 0.389 4.502 4.120 -0.012 0.000 0.269 362 V C 0.776 176.863 176.094 -0.013 0.000 1.043 362 V CA -0.276 62.013 62.300 -0.018 0.000 0.906 362 V CB 1.300 33.106 31.823 -0.029 0.000 0.995 362 V HN 0.403 nan 8.190 nan 0.000 0.467 363 A N 5.381 128.196 122.820 -0.010 0.000 2.409 363 A HA 0.595 4.908 4.320 -0.012 0.000 0.262 363 A C 0.299 177.892 177.584 0.016 0.000 1.113 363 A CA -0.106 51.929 52.037 -0.005 0.000 0.790 363 A CB 0.010 19.007 19.000 -0.005 0.000 1.046 363 A HN 1.256 nan 8.150 nan 0.000 0.496 364 C N 0.334 119.656 119.300 0.037 0.000 3.259 364 C HA 1.024 5.477 4.460 -0.012 0.000 0.328 364 C C 0.035 175.070 174.990 0.074 0.000 1.425 364 C CA -0.121 58.941 59.018 0.074 0.000 1.465 364 C CB 1.094 28.904 27.740 0.118 0.000 1.890 364 C HN 1.808 nan 8.230 nan 0.000 0.450 365 A N 0.003 122.863 122.820 0.067 0.000 2.539 365 A HA 0.831 5.144 4.320 -0.012 0.000 0.296 365 A C -1.356 176.178 177.584 -0.083 0.000 1.073 365 A CA -0.453 51.515 52.037 -0.115 0.000 0.700 365 A CB 1.349 20.096 19.000 -0.422 0.000 1.296 365 A HN 1.647 nan 8.150 nan 0.000 0.405 366 V N 0.735 120.505 119.914 -0.240 0.000 2.448 366 V HA 0.417 4.530 4.120 -0.012 0.000 0.295 366 V C -0.921 174.959 176.094 -0.357 0.000 1.025 366 V CA -0.125 62.070 62.300 -0.174 0.000 0.859 366 V CB 1.036 32.664 31.823 -0.325 0.000 0.988 366 V HN 0.722 nan 8.190 nan 0.000 0.431 367 F N 2.966 122.910 119.950 -0.010 0.000 2.759 367 F HA 0.284 4.804 4.527 -0.012 0.000 0.322 367 F C 1.386 177.136 175.800 -0.083 0.000 1.199 367 F CA -0.294 57.675 58.000 -0.052 0.000 1.272 367 F CB 0.017 38.984 39.000 -0.054 0.000 1.467 367 F HN 0.566 nan 8.300 nan 0.000 0.561 368 S N 0.415 116.102 115.700 -0.021 0.000 2.661 368 S HA 0.578 5.041 4.470 -0.012 0.000 0.265 368 S C -0.116 174.466 174.600 -0.031 0.000 1.225 368 S CA -0.822 57.350 58.200 -0.046 0.000 0.986 368 S CB 1.525 64.656 63.200 -0.114 0.000 1.008 368 S HN 0.141 nan 8.310 nan 0.000 0.565 369 I N 2.163 122.716 120.570 -0.029 0.000 2.405 369 I HA 0.386 4.549 4.170 -0.012 0.000 0.280 369 I C -2.461 173.641 176.117 -0.026 0.000 1.027 369 I CA -2.334 58.955 61.300 -0.018 0.000 1.161 369 I CB 0.145 38.147 38.000 0.003 0.000 1.300 369 I HN 0.449 nan 8.210 nan 0.000 0.463 370 P HA 0.466 nan 4.420 nan 0.000 0.278 370 P C -2.823 174.408 177.300 -0.114 0.000 1.266 370 P CA -1.730 61.323 63.100 -0.077 0.000 0.807 370 P CB 0.464 32.099 31.700 -0.107 0.000 1.094 371 P HA 0.374 nan 4.420 nan 0.000 0.279 371 P C -0.451 176.704 177.300 -0.243 0.000 1.252 371 P CA -0.280 62.709 63.100 -0.184 0.000 0.811 371 P CB 0.895 32.493 31.700 -0.170 0.000 1.035 372 I N 0.635 121.031 120.570 -0.290 0.000 2.392 372 I HA 0.550 4.713 4.170 -0.012 0.000 0.295 372 I C 0.833 176.826 176.117 -0.207 0.000 0.985 372 I CA -0.418 60.730 61.300 -0.254 0.000 1.221 372 I CB 1.753 39.571 38.000 -0.303 0.000 1.366 372 I HN 0.375 nan 8.210 nan 0.000 0.467 373 G N 3.468 112.192 108.800 -0.128 0.000 2.782 373 G HA2 0.586 4.539 3.960 -0.012 0.000 0.289 373 G HA3 0.586 4.539 3.960 -0.012 0.000 0.289 373 G C -0.604 174.284 174.900 -0.019 0.000 1.463 373 G CA -0.338 44.719 45.100 -0.072 0.000 1.019 373 G HN 0.610 nan 8.290 nan 0.000 0.536 374 T N -1.622 112.943 114.554 0.018 0.000 2.916 374 T HA 0.722 5.065 4.350 -0.012 0.000 0.292 374 T C -0.806 173.840 174.700 -0.090 0.000 1.055 374 T CA -1.087 60.984 62.100 -0.047 0.000 1.009 374 T CB 2.092 71.008 68.868 0.080 0.000 1.118 374 T HN 0.984 nan 8.240 nan 0.000 0.497 375 C N 1.322 120.495 119.300 -0.213 0.000 2.811 375 C HA 0.825 5.277 4.460 -0.012 0.000 0.352 375 C C 0.891 175.766 174.990 -0.191 0.000 1.098 375 C CA 1.240 60.173 59.018 -0.142 0.000 1.295 375 C CB 0.270 27.962 27.740 -0.079 0.000 1.758 375 C HN 1.944 nan 8.230 nan 0.000 0.488 376 G N 5.715 114.452 108.800 -0.105 0.000 2.481 376 G HA2 -0.095 3.858 3.960 -0.012 0.000 0.230 376 G HA3 -0.095 3.858 3.960 -0.012 0.000 0.230 376 G C -0.492 174.397 174.900 -0.019 0.000 1.210 376 G CA 0.025 45.086 45.100 -0.066 0.000 0.936 376 G HN 0.960 nan 8.290 nan 0.000 0.583 377 M N 2.019 121.628 119.600 0.015 0.000 2.318 377 M HA 0.471 4.944 4.480 -0.012 0.000 0.347 377 M C 1.216 177.622 176.300 0.177 0.000 1.175 377 M CA -0.014 55.320 55.300 0.057 0.000 1.075 377 M CB 1.610 34.206 32.600 -0.006 0.000 1.614 377 M HN 0.958 nan 8.290 nan 0.000 0.456 378 T N -1.481 113.112 114.554 0.065 0.000 2.788 378 T HA 0.233 4.575 4.350 -0.012 0.000 0.280 378 T C 0.866 175.492 174.700 -0.124 0.000 0.984 378 T CA -0.611 61.433 62.100 -0.094 0.000 0.972 378 T CB 1.019 69.803 68.868 -0.141 0.000 1.039 378 T HN 0.703 nan 8.240 nan 0.000 0.530 379 E N 0.564 120.652 120.200 -0.186 0.000 2.012 379 E HA -0.198 4.145 4.350 -0.012 0.000 0.197 379 E C 2.173 178.565 176.600 -0.348 0.000 1.007 379 E CA 1.660 57.898 56.400 -0.271 0.000 0.816 379 E CB -0.242 29.349 29.700 -0.182 0.000 0.762 379 E HN 0.744 nan 8.360 nan 0.000 0.451 380 E N 0.817 120.884 120.200 -0.222 0.000 2.086 380 E HA -0.266 4.077 4.350 -0.012 0.000 0.205 380 E C 1.939 178.467 176.600 -0.120 0.000 1.027 380 E CA 1.653 57.962 56.400 -0.151 0.000 0.830 380 E CB -0.173 29.493 29.700 -0.057 0.000 0.751 380 E HN 0.280 nan 8.360 nan 0.000 0.456 381 E N -0.307 119.843 120.200 -0.083 0.000 2.047 381 E HA -0.146 4.197 4.350 -0.012 0.000 0.191 381 E C 2.028 178.622 176.600 -0.009 0.000 0.987 381 E CA 0.969 57.350 56.400 -0.032 0.000 0.799 381 E CB -0.134 29.558 29.700 -0.014 0.000 0.752 381 E HN 0.251 nan 8.360 nan 0.000 0.449 382 A N 1.048 123.841 122.820 -0.044 0.000 2.019 382 A HA -0.062 4.251 4.320 -0.012 0.000 0.219 382 A C 2.283 179.879 177.584 0.021 0.000 1.164 382 A CA 1.645 53.678 52.037 -0.007 0.000 0.644 382 A CB -0.490 18.431 19.000 -0.131 0.000 0.805 382 A HN 0.390 nan 8.150 nan 0.000 0.449 383 A N -0.252 122.492 122.820 -0.128 0.000 1.929 383 A HA -0.031 4.282 4.320 -0.012 0.000 0.216 383 A C 1.803 179.406 177.584 0.032 0.000 1.176 383 A CA 1.474 53.449 52.037 -0.103 0.000 0.628 383 A CB -0.232 18.513 19.000 -0.426 0.000 0.816 383 A HN 0.444 nan 8.150 nan 0.000 0.444 384 K N -0.524 119.885 120.400 0.014 0.000 2.520 384 K HA 0.194 4.507 4.320 -0.012 0.000 0.205 384 K C 0.086 176.715 176.600 0.049 0.000 1.035 384 K CA 0.223 56.533 56.287 0.038 0.000 1.188 384 K CB 0.021 32.534 32.500 0.022 0.000 0.894 384 K HN 0.445 nan 8.250 nan 0.000 0.497 385 N N -1.507 117.247 118.700 0.090 0.000 1.952 385 N HA 0.107 4.840 4.740 -0.012 0.000 0.231 385 N C -1.250 174.268 175.510 0.013 0.000 1.378 385 N CA -0.071 53.023 53.050 0.075 0.000 0.828 385 N CB 0.804 39.381 38.487 0.150 0.000 1.097 385 N HN 0.003 nan 8.380 nan 0.000 0.476 386 Y N 1.224 121.531 120.300 0.011 0.000 2.499 386 Y HA 0.235 4.778 4.550 -0.012 0.000 0.347 386 Y C 1.234 177.159 175.900 0.042 0.000 0.987 386 Y CA -0.970 57.145 58.100 0.025 0.000 1.044 386 Y CB 1.508 39.983 38.460 0.025 0.000 1.245 386 Y HN -0.069 nan 8.280 nan 0.000 0.461 387 E N 0.268 120.567 120.200 0.164 0.000 2.013 387 E HA -0.102 4.241 4.350 -0.012 0.000 0.202 387 E C -0.386 176.303 176.600 0.148 0.000 1.018 387 E CA 1.352 57.822 56.400 0.117 0.000 0.834 387 E CB -0.482 29.267 29.700 0.081 0.000 0.770 387 E HN 0.488 nan 8.360 nan 0.000 0.459 388 T N 2.036 116.694 114.554 0.172 0.000 2.879 388 T HA 0.489 4.832 4.350 -0.012 0.000 0.290 388 T C -0.372 174.452 174.700 0.206 0.000 0.993 388 T CA -0.556 61.648 62.100 0.174 0.000 0.975 388 T CB 2.055 70.990 68.868 0.111 0.000 0.981 388 T HN 0.301 nan 8.240 nan 0.000 0.439 389 V N 0.354 120.416 119.914 0.247 0.000 2.919 389 V HA 1.046 5.159 4.120 -0.012 0.000 0.316 389 V C -0.549 175.712 176.094 0.278 0.000 1.077 389 V CA -1.252 61.169 62.300 0.200 0.000 0.977 389 V CB 1.532 33.419 31.823 0.107 0.000 1.039 389 V HN 1.079 nan 8.190 nan 0.000 0.441 390 A N 3.052 125.958 122.820 0.143 0.000 2.330 390 A HA 0.813 5.126 4.320 -0.012 0.000 0.313 390 A C -0.798 176.674 177.584 -0.188 0.000 1.124 390 A CA -0.620 51.359 52.037 -0.097 0.000 0.774 390 A CB 1.635 20.616 19.000 -0.033 0.000 1.198 390 A HN 1.307 nan 8.150 nan 0.000 0.465 391 V N 3.864 123.477 119.914 -0.501 0.000 2.328 391 V HA 0.330 4.442 4.120 -0.012 0.000 0.278 391 V C -1.149 174.621 176.094 -0.541 0.000 1.021 391 V CA -0.293 61.740 62.300 -0.446 0.000 0.838 391 V CB 0.227 31.628 31.823 -0.704 0.000 0.999 391 V HN 0.733 nan 8.190 nan 0.000 0.447 392 Y N 2.958 123.095 120.300 -0.271 0.000 2.361 392 Y HA 0.792 5.335 4.550 -0.012 0.000 0.332 392 Y C 0.451 176.290 175.900 -0.102 0.000 1.101 392 Y CA -0.731 57.262 58.100 -0.177 0.000 1.137 392 Y CB 1.739 40.136 38.460 -0.105 0.000 1.207 392 Y HN 0.691 nan 8.280 nan 0.000 0.463 393 A N 1.506 124.375 122.820 0.081 0.000 2.539 393 A HA 0.829 5.142 4.320 -0.012 0.000 0.296 393 A C -0.976 176.685 177.584 0.128 0.000 1.073 393 A CA -0.660 51.434 52.037 0.096 0.000 0.700 393 A CB 1.994 21.035 19.000 0.067 0.000 1.296 393 A HN 0.584 nan 8.150 nan 0.000 0.405 394 S N 0.097 115.897 115.700 0.166 0.000 2.584 394 S HA 0.687 5.150 4.470 -0.012 0.000 0.280 394 S C -1.167 173.608 174.600 0.291 0.000 1.162 394 S CA -0.220 58.111 58.200 0.217 0.000 0.951 394 S CB 1.190 64.527 63.200 0.229 0.000 1.108 394 S HN 1.118 nan 8.310 nan 0.000 0.464 395 S N 3.314 119.185 115.700 0.285 0.000 2.542 395 S HA 0.974 5.437 4.470 -0.012 0.000 0.293 395 S C -1.341 173.495 174.600 0.393 0.000 1.089 395 S CA -0.652 57.702 58.200 0.256 0.000 0.961 395 S CB 1.154 64.421 63.200 0.112 0.000 1.062 395 S HN 0.811 nan 8.310 nan 0.000 0.483 396 F N -1.549 118.473 119.950 0.119 0.000 2.703 396 F HA 0.608 5.129 4.527 -0.011 0.000 0.308 396 F C -0.903 174.965 175.800 0.114 0.000 1.126 396 F CA -0.839 57.222 58.000 0.102 0.000 0.959 396 F CB 0.597 39.653 39.000 0.093 0.000 1.297 396 F HN 0.308 nan 8.300 nan 0.000 0.441 397 T N 3.375 118.030 114.554 0.169 0.000 2.744 397 T HA 0.502 4.845 4.350 -0.012 0.000 0.291 397 T C -2.633 172.204 174.700 0.229 0.000 0.957 397 T CA -1.097 61.067 62.100 0.106 0.000 1.002 397 T CB 0.955 69.878 68.868 0.092 0.000 0.919 397 T HN 0.357 nan 8.240 nan 0.000 0.468 398 P HA 0.159 nan 4.420 nan 0.000 0.264 398 P C 0.948 178.348 177.300 0.167 0.000 1.193 398 P CA -0.190 63.050 63.100 0.234 0.000 0.763 398 P CB 0.519 32.334 31.700 0.192 0.000 0.810 399 L N 2.501 123.797 121.223 0.120 0.000 2.129 399 L HA -0.253 4.080 4.340 -0.012 0.000 0.212 399 L C 2.299 179.209 176.870 0.068 0.000 1.087 399 L CA 1.711 56.604 54.840 0.088 0.000 0.757 399 L CB -0.701 41.396 42.059 0.064 0.000 0.896 399 L HN 0.513 nan 8.230 nan 0.000 0.434 400 M N -2.118 117.506 119.600 0.040 0.000 2.202 400 M HA -0.208 4.265 4.480 -0.012 0.000 0.262 400 M C 1.859 178.176 176.300 0.029 0.000 1.063 400 M CA 1.788 57.129 55.300 0.068 0.000 1.097 400 M CB -0.793 31.814 32.600 0.012 0.000 1.382 400 M HN 0.131 nan 8.290 nan 0.000 0.413 401 H N 1.172 120.305 119.070 0.104 0.000 2.555 401 H HA 0.102 4.651 4.556 -0.012 0.000 0.269 401 H C 1.310 176.658 175.328 0.033 0.000 0.988 401 H CA 0.809 56.897 56.048 0.066 0.000 1.178 401 H CB -0.377 29.397 29.762 0.021 0.000 1.373 401 H HN 0.595 nan 8.280 nan 0.000 0.588 402 N N 0.656 119.422 118.700 0.110 0.000 2.188 402 N HA -0.083 4.650 4.740 -0.012 0.000 0.184 402 N C 2.005 177.504 175.510 -0.020 0.000 1.018 402 N CA 0.751 53.828 53.050 0.045 0.000 0.858 402 N CB 0.111 38.614 38.487 0.028 0.000 0.989 402 N HN 0.400 nan 8.380 nan 0.000 0.426 403 I N 0.623 121.133 120.570 -0.099 0.000 2.429 403 I HA -0.129 4.034 4.170 -0.012 0.000 0.247 403 I C 2.344 178.317 176.117 -0.239 0.000 1.099 403 I CA 0.619 61.742 61.300 -0.295 0.000 1.422 403 I CB -0.303 37.288 38.000 -0.682 0.000 1.112 403 I HN 0.087 nan 8.210 nan 0.000 0.430 404 S N 0.683 116.358 115.700 -0.042 0.000 2.469 404 S HA -0.065 4.398 4.470 -0.012 0.000 0.238 404 S C 1.852 176.557 174.600 0.174 0.000 0.998 404 S CA 1.187 59.515 58.200 0.213 0.000 0.957 404 S CB -0.266 63.159 63.200 0.374 0.000 0.764 404 S HN 0.676 nan 8.310 nan 0.000 0.514 405 G N 0.306 109.182 108.800 0.126 0.000 2.336 405 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.233 405 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.233 405 G C 0.431 175.421 174.900 0.149 0.000 1.053 405 G CA 0.160 45.328 45.100 0.113 0.000 0.625 405 G HN 0.805 nan 8.290 nan 0.000 0.511 406 S N 1.845 117.662 115.700 0.194 0.000 3.900 406 S HA 0.302 4.765 4.470 -0.012 0.000 0.248 406 S C 1.332 175.888 174.600 -0.073 0.000 1.310 406 S CA 0.317 58.590 58.200 0.121 0.000 0.915 406 S CB 0.557 63.776 63.200 0.032 0.000 1.588 406 S HN 0.559 nan 8.310 nan 0.000 0.472 407 K N 1.306 121.744 120.400 0.064 0.000 2.459 407 K HA -0.043 4.270 4.320 -0.012 0.000 0.193 407 K C 1.700 178.282 176.600 -0.031 0.000 1.030 407 K CA 0.453 56.748 56.287 0.015 0.000 1.026 407 K CB -0.057 32.480 32.500 0.062 0.000 0.809 407 K HN 0.707 nan 8.250 nan 0.000 0.504 408 H N 0.554 119.570 119.070 -0.090 0.000 2.502 408 H HA 0.069 4.617 4.556 -0.012 0.000 0.283 408 H C 0.016 175.254 175.328 -0.150 0.000 1.015 408 H CA 0.300 56.291 56.048 -0.095 0.000 1.298 408 H CB -0.169 29.549 29.762 -0.074 0.000 1.411 408 H HN -0.089 nan 8.280 nan 0.000 0.556 409 K N 2.301 122.228 120.400 -0.789 0.000 2.054 409 K HA 0.046 4.359 4.320 -0.012 0.000 0.242 409 K C -0.132 176.229 176.600 -0.397 0.000 1.157 409 K CA 0.041 55.912 56.287 -0.692 0.000 1.079 409 K CB 0.422 32.313 32.500 -1.015 0.000 1.331 409 K HN 0.403 nan 8.250 nan 0.000 0.317 410 E N 2.598 122.649 120.200 -0.248 0.000 2.227 410 E HA 0.124 4.467 4.350 -0.012 0.000 0.282 410 E C -1.201 175.263 176.600 -0.226 0.000 1.015 410 E CA -0.644 55.642 56.400 -0.190 0.000 0.823 410 E CB 0.668 30.292 29.700 -0.125 0.000 1.081 410 E HN 0.250 nan 8.360 nan 0.000 0.396 411 F N 4.885 124.526 119.950 -0.515 0.000 2.404 411 F HA 0.318 4.838 4.527 -0.011 0.000 0.345 411 F C -0.288 175.215 175.800 -0.496 0.000 1.110 411 F CA -0.434 57.219 58.000 -0.578 0.000 1.130 411 F CB 0.886 39.360 39.000 -0.876 0.000 1.129 411 F HN 0.409 nan 8.300 nan 0.000 0.500 412 M N 8.152 127.481 119.600 -0.452 0.000 2.253 412 M HA 0.566 5.039 4.480 -0.012 0.000 0.314 412 M C -1.860 174.408 176.300 -0.054 0.000 1.019 412 M CA -0.392 54.825 55.300 -0.140 0.000 0.932 412 M CB 1.226 33.740 32.600 -0.144 0.000 1.606 412 M HN 0.521 nan 8.290 nan 0.000 0.430 413 I N 4.854 125.541 120.570 0.195 0.000 2.509 413 I HA 0.549 4.712 4.170 -0.012 0.000 0.293 413 I C -0.692 175.529 176.117 0.174 0.000 1.020 413 I CA -0.879 60.550 61.300 0.214 0.000 1.088 413 I CB 1.936 40.139 38.000 0.338 0.000 1.267 413 I HN 0.657 nan 8.210 nan 0.000 0.430 414 R N 6.894 127.489 120.500 0.159 0.000 2.500 414 R HA 0.614 4.947 4.340 -0.012 0.000 0.299 414 R C -1.338 175.059 176.300 0.161 0.000 1.038 414 R CA -0.674 55.513 56.100 0.145 0.000 0.903 414 R CB 1.829 32.194 30.300 0.107 0.000 1.177 414 R HN 0.550 nan 8.270 nan 0.000 0.455 415 I N 4.163 124.799 120.570 0.110 0.000 2.353 415 I HA 0.402 4.565 4.170 -0.012 0.000 0.293 415 I C 0.102 176.250 176.117 0.050 0.000 0.992 415 I CA -0.758 60.549 61.300 0.011 0.000 1.268 415 I CB 1.358 39.239 38.000 -0.199 0.000 1.387 415 I HN 0.430 nan 8.210 nan 0.000 0.478 416 I N 5.775 126.352 120.570 0.012 0.000 2.382 416 I HA 0.325 4.488 4.170 -0.012 0.000 0.286 416 I C 0.203 176.278 176.117 -0.071 0.000 1.002 416 I CA -0.221 61.083 61.300 0.005 0.000 1.135 416 I CB 1.729 39.737 38.000 0.014 0.000 1.288 416 I HN 0.635 nan 8.210 nan 0.000 0.448 417 T N 1.377 115.916 114.554 -0.026 0.000 2.942 417 T HA 0.417 4.760 4.350 -0.012 0.000 0.289 417 T C -0.429 174.225 174.700 -0.078 0.000 1.044 417 T CA -0.966 61.090 62.100 -0.074 0.000 1.023 417 T CB 1.802 70.660 68.868 -0.016 0.000 1.123 417 T HN 0.417 nan 8.240 nan 0.000 0.512 418 N N 0.794 119.420 118.700 -0.123 0.000 2.422 418 N HA 0.148 4.881 4.740 -0.012 0.000 0.264 418 N C 1.019 176.569 175.510 0.068 0.000 1.063 418 N CA -0.317 52.699 53.050 -0.057 0.000 0.959 418 N CB 1.027 39.468 38.487 -0.076 0.000 1.087 418 N HN 0.698 nan 8.380 nan 0.000 0.483 419 E N 2.150 122.429 120.200 0.132 0.000 2.153 419 E HA -0.124 4.219 4.350 -0.012 0.000 0.194 419 E C 0.928 177.601 176.600 0.123 0.000 0.988 419 E CA 0.830 57.332 56.400 0.169 0.000 0.811 419 E CB 0.113 29.944 29.700 0.218 0.000 0.746 419 E HN 0.721 nan 8.360 nan 0.000 0.466 420 S N 1.508 117.275 115.700 0.112 0.000 2.359 420 S HA -0.185 4.278 4.470 -0.012 0.000 0.224 420 S C 1.545 176.191 174.600 0.077 0.000 1.035 420 S CA 1.771 60.024 58.200 0.089 0.000 1.018 420 S CB -0.236 63.024 63.200 0.099 0.000 0.876 420 S HN 0.430 nan 8.310 nan 0.000 0.448 421 N N -0.615 118.131 118.700 0.078 0.000 2.210 421 N HA 0.193 4.926 4.740 -0.012 0.000 0.203 421 N C 1.022 176.559 175.510 0.045 0.000 1.175 421 N CA 1.033 54.118 53.050 0.058 0.000 0.894 421 N CB 0.211 38.731 38.487 0.056 0.000 1.041 421 N HN 0.460 nan 8.380 nan 0.000 0.506 422 G N 0.659 109.487 108.800 0.045 0.000 2.176 422 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.232 422 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.232 422 G C -0.321 174.550 174.900 -0.047 0.000 0.986 422 G CA 0.182 45.295 45.100 0.022 0.000 0.643 422 G HN 0.598 nan 8.290 nan 0.000 0.522 423 E N 0.937 121.112 120.200 -0.042 0.000 2.417 423 E HA 0.329 4.672 4.350 -0.012 0.000 0.261 423 E C 0.579 177.092 176.600 -0.146 0.000 1.000 423 E CA -0.322 56.032 56.400 -0.078 0.000 0.919 423 E CB 0.569 30.248 29.700 -0.034 0.000 0.955 423 E HN 0.169 nan 8.360 nan 0.000 0.455 424 V N 7.512 127.306 119.914 -0.201 0.000 2.446 424 V HA -0.044 4.069 4.120 -0.012 0.000 0.276 424 V C 1.137 177.124 176.094 -0.179 0.000 1.030 424 V CA 0.377 62.519 62.300 -0.263 0.000 1.033 424 V CB 0.412 31.987 31.823 -0.412 0.000 0.993 424 V HN 0.711 nan 8.190 nan 0.000 0.477 425 L N 4.203 125.315 121.223 -0.185 0.000 2.556 425 L HA 0.503 4.836 4.340 -0.012 0.000 0.226 425 L C 1.018 177.823 176.870 -0.108 0.000 1.089 425 L CA 0.478 55.216 54.840 -0.170 0.000 0.864 425 L CB 0.156 42.038 42.059 -0.295 0.000 1.067 425 L HN 0.755 nan 8.230 nan 0.000 0.477 426 G N -0.088 108.652 108.800 -0.099 0.000 2.752 426 G HA2 0.523 4.476 3.960 -0.012 0.000 0.298 426 G HA3 0.523 4.476 3.960 -0.012 0.000 0.298 426 G C -1.807 173.013 174.900 -0.133 0.000 1.434 426 G CA -0.283 44.761 45.100 -0.093 0.000 1.004 426 G HN -0.268 nan 8.290 nan 0.000 0.560 427 V N 3.165 122.895 119.914 -0.307 0.000 2.588 427 V HA 0.606 4.719 4.120 -0.012 0.000 0.304 427 V C -0.881 174.948 176.094 -0.442 0.000 1.042 427 V CA -0.850 61.338 62.300 -0.187 0.000 0.877 427 V CB 1.838 33.658 31.823 -0.004 0.000 0.996 427 V HN 0.795 nan 8.190 nan 0.000 0.425 428 H N 5.550 124.642 119.070 0.037 0.000 2.744 428 H HA 0.603 5.152 4.556 -0.012 0.000 0.339 428 H C -0.958 174.366 175.328 -0.006 0.000 1.004 428 H CA -0.505 55.557 56.048 0.023 0.000 1.257 428 H CB 1.989 31.765 29.762 0.023 0.000 1.552 428 H HN 0.474 nan 8.280 nan 0.000 0.522 429 M N 3.437 123.054 119.600 0.028 0.000 2.395 429 M HA 0.312 4.785 4.480 -0.012 0.000 0.307 429 M C -1.206 174.935 176.300 -0.266 0.000 1.091 429 M CA -1.040 54.186 55.300 -0.123 0.000 0.919 429 M CB 3.190 35.750 32.600 -0.067 0.000 1.662 429 M HN 0.282 nan 8.290 nan 0.000 0.440 430 L N 2.320 123.251 121.223 -0.486 0.000 2.381 430 L HA 0.995 5.328 4.340 -0.012 0.000 0.274 430 L C -0.431 175.969 176.870 -0.783 0.000 0.988 430 L CA 0.441 54.992 54.840 -0.482 0.000 0.824 430 L CB 1.967 43.835 42.059 -0.318 0.000 1.263 430 L HN 0.857 nan 8.230 nan 0.000 0.410 431 G N 2.724 111.206 108.800 -0.530 0.000 2.339 431 G HA2 0.058 4.011 3.960 -0.012 0.000 0.381 431 G HA3 0.058 4.011 3.960 -0.012 0.000 0.381 431 G C -1.789 173.097 174.900 -0.023 0.000 1.400 431 G CA -0.933 43.966 45.100 -0.334 0.000 1.002 431 G HN 0.598 nan 8.290 nan 0.000 0.633 432 D N 0.214 120.700 120.400 0.143 0.000 2.488 432 D HA 0.414 5.047 4.640 -0.012 0.000 0.238 432 D C 1.255 177.699 176.300 0.239 0.000 1.138 432 D CA 1.587 55.675 54.000 0.146 0.000 0.873 432 D CB 1.094 41.962 40.800 0.114 0.000 1.183 432 D HN 0.997 nan 8.370 nan 0.000 0.458 433 S N -0.067 115.719 115.700 0.142 0.000 2.596 433 S HA -0.279 4.184 4.470 -0.012 0.000 0.260 433 S C 1.517 176.206 174.600 0.149 0.000 1.282 433 S CA 0.794 59.072 58.200 0.130 0.000 1.357 433 S CB -1.212 62.048 63.200 0.100 0.000 1.674 433 S HN 0.712 nan 8.310 nan 0.000 0.641 434 A N 1.694 124.607 122.820 0.155 0.000 1.892 434 A HA -0.071 4.242 4.320 -0.012 0.000 0.218 434 A C -0.048 177.540 177.584 0.006 0.000 1.188 434 A CA 2.306 54.391 52.037 0.079 0.000 0.631 434 A CB -1.732 17.214 19.000 -0.090 0.000 0.822 434 A HN 0.547 nan 8.150 nan 0.000 0.447 435 P HA -0.134 nan 4.420 nan 0.000 0.216 435 P C 1.206 178.519 177.300 0.021 0.000 1.150 435 P CA 1.217 64.273 63.100 -0.074 0.000 0.837 435 P CB -0.022 31.592 31.700 -0.142 0.000 0.786 436 E N -0.565 119.665 120.200 0.050 0.000 2.072 436 E HA -0.070 4.273 4.350 -0.012 0.000 0.190 436 E C 2.118 178.738 176.600 0.033 0.000 0.982 436 E CA 0.961 57.390 56.400 0.048 0.000 0.803 436 E CB -0.662 29.067 29.700 0.047 0.000 0.755 436 E HN 0.342 nan 8.360 nan 0.000 0.453 437 I N 0.724 121.322 120.570 0.047 0.000 2.202 437 I HA -0.212 3.951 4.170 -0.012 0.000 0.242 437 I C 2.477 178.608 176.117 0.024 0.000 1.091 437 I CA 0.516 61.840 61.300 0.040 0.000 1.368 437 I CB -0.216 37.837 38.000 0.089 0.000 1.058 437 I HN -0.001 nan 8.210 nan 0.000 0.410 438 I N 1.028 121.615 120.570 0.028 0.000 2.530 438 I HA -0.303 3.860 4.170 -0.012 0.000 0.257 438 I C 2.443 178.563 176.117 0.004 0.000 1.179 438 I CA 1.492 62.800 61.300 0.013 0.000 1.440 438 I CB -0.388 37.611 38.000 -0.001 0.000 1.087 438 I HN 0.252 nan 8.210 nan 0.000 0.440 439 Q N 0.640 120.444 119.800 0.007 0.000 1.993 439 Q HA -0.199 4.134 4.340 -0.012 0.000 0.202 439 Q C 2.345 178.342 176.000 -0.006 0.000 0.984 439 Q CA 2.894 58.700 55.803 0.005 0.000 0.837 439 Q CB -0.650 28.095 28.738 0.012 0.000 0.902 439 Q HN 0.611 nan 8.270 nan 0.000 0.423 440 S N -0.883 114.808 115.700 -0.015 0.000 2.447 440 S HA -0.077 4.386 4.470 -0.012 0.000 0.233 440 S C 2.006 176.580 174.600 -0.043 0.000 1.006 440 S CA 0.961 59.142 58.200 -0.031 0.000 0.957 440 S CB -0.564 62.611 63.200 -0.043 0.000 0.773 440 S HN 0.207 nan 8.310 nan 0.000 0.507 441 V N 2.574 122.466 119.914 -0.036 0.000 2.295 441 V HA -0.101 4.012 4.120 -0.012 0.000 0.246 441 V C 2.857 178.960 176.094 0.016 0.000 1.049 441 V CA 1.958 64.246 62.300 -0.019 0.000 1.024 441 V CB -1.651 30.182 31.823 0.017 0.000 0.648 441 V HN 0.627 nan 8.190 nan 0.000 0.447 442 G N -0.380 108.424 108.800 0.007 0.000 2.479 442 G HA2 -0.219 3.734 3.960 -0.012 0.000 0.220 442 G HA3 -0.219 3.734 3.960 -0.012 0.000 0.220 442 G C 1.509 176.413 174.900 0.007 0.000 1.115 442 G CA 0.931 46.035 45.100 0.006 0.000 0.757 442 G HN 0.519 nan 8.290 nan 0.000 0.560 443 I N 0.282 120.853 120.570 0.001 0.000 2.233 443 I HA -0.169 3.994 4.170 -0.012 0.000 0.243 443 I C 2.755 178.878 176.117 0.011 0.000 1.093 443 I CA 0.611 61.911 61.300 0.000 0.000 1.380 443 I CB -0.379 37.615 38.000 -0.010 0.000 1.067 443 I HN 0.170 nan 8.210 nan 0.000 0.413 444 C N 0.701 120.012 119.300 0.019 0.000 2.429 444 C HA -0.164 4.289 4.460 -0.012 0.000 0.277 444 C C 2.956 177.988 174.990 0.070 0.000 1.262 444 C CA 0.700 59.749 59.018 0.053 0.000 1.733 444 C CB -0.845 26.949 27.740 0.090 0.000 2.010 444 C HN 0.481 nan 8.230 nan 0.000 0.483 445 M N 0.650 120.289 119.600 0.066 0.000 2.159 445 M HA -0.132 4.341 4.480 -0.012 0.000 0.263 445 M C 2.249 178.562 176.300 0.022 0.000 1.063 445 M CA 1.404 56.727 55.300 0.039 0.000 1.110 445 M CB -1.017 31.596 32.600 0.022 0.000 1.374 445 M HN 0.366 nan 8.290 nan 0.000 0.411 446 K N 0.728 121.140 120.400 0.019 0.000 2.217 446 K HA 0.031 4.343 4.320 -0.012 0.000 0.202 446 K C 1.528 178.139 176.600 0.017 0.000 1.051 446 K CA 0.868 57.164 56.287 0.015 0.000 0.952 446 K CB -0.050 32.456 32.500 0.009 0.000 0.736 446 K HN 0.386 nan 8.250 nan 0.000 0.453 447 M N -0.098 119.514 119.600 0.020 0.000 2.568 447 M HA 0.065 4.538 4.480 -0.012 0.000 0.226 447 M C 0.537 176.850 176.300 0.023 0.000 1.148 447 M CA 0.405 55.717 55.300 0.020 0.000 1.007 447 M CB 0.245 32.856 32.600 0.019 0.000 1.651 447 M HN 0.205 nan 8.290 nan 0.000 0.488 448 G N 1.845 110.659 108.800 0.023 0.000 2.323 448 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.292 448 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.292 448 G C 0.160 175.070 174.900 0.017 0.000 1.040 448 G CA 0.189 45.300 45.100 0.019 0.000 0.942 448 G HN 0.709 nan 8.290 nan 0.000 0.506 449 A N -0.586 122.254 122.820 0.033 0.000 2.425 449 A HA 0.659 4.972 4.320 -0.012 0.000 0.242 449 A C 0.718 178.291 177.584 -0.018 0.000 1.077 449 A CA 0.490 52.557 52.037 0.051 0.000 0.781 449 A CB 0.533 19.630 19.000 0.162 0.000 1.020 449 A HN 0.564 nan 8.150 nan 0.000 0.494 450 K N 0.700 121.079 120.400 -0.035 0.000 2.221 450 K HA 0.392 4.705 4.320 -0.012 0.000 0.243 450 K C 0.751 177.221 176.600 -0.215 0.000 0.968 450 K CA -0.774 55.444 56.287 -0.115 0.000 0.846 450 K CB 1.617 34.080 32.500 -0.062 0.000 1.141 450 K HN 0.534 nan 8.250 nan 0.000 0.434 451 I N 1.577 121.959 120.570 -0.314 0.000 2.423 451 I HA -0.289 3.874 4.170 -0.012 0.000 0.254 451 I C 1.655 177.607 176.117 -0.276 0.000 1.151 451 I CA 1.782 62.831 61.300 -0.418 0.000 1.421 451 I CB -0.061 37.670 38.000 -0.448 0.000 1.079 451 I HN 0.692 nan 8.210 nan 0.000 0.431 452 S N -0.678 114.878 115.700 -0.240 0.000 2.423 452 S HA -0.147 4.316 4.470 -0.012 0.000 0.231 452 S C 1.758 176.134 174.600 -0.374 0.000 1.014 452 S CA 1.117 59.059 58.200 -0.428 0.000 0.965 452 S CB -0.550 62.563 63.200 -0.146 0.000 0.785 452 S HN 0.485 nan 8.310 nan 0.000 0.495 453 D N 0.718 121.041 120.400 -0.127 0.000 2.183 453 D HA 0.062 4.695 4.640 -0.012 0.000 0.203 453 D C 1.386 177.728 176.300 0.070 0.000 0.969 453 D CA 0.690 54.686 54.000 -0.006 0.000 0.842 453 D CB -0.210 40.638 40.800 0.080 0.000 0.957 453 D HN 0.310 nan 8.370 nan 0.000 0.484 454 F N 1.217 121.046 119.950 -0.202 0.000 2.022 454 F HA -0.132 4.387 4.527 -0.012 0.000 0.293 454 F C 2.335 178.073 175.800 -0.103 0.000 1.142 454 F CA 1.298 59.219 58.000 -0.132 0.000 1.177 454 F CB -1.268 37.664 39.000 -0.113 0.000 0.982 454 F HN 0.164 nan 8.300 nan 0.000 0.473 455 H N -1.310 117.857 119.070 0.162 0.000 2.553 455 H HA 0.170 4.718 4.556 -0.012 0.000 0.269 455 H C 1.380 176.733 175.328 0.042 0.000 1.011 455 H CA 0.630 56.722 56.048 0.073 0.000 1.150 455 H CB -0.839 28.955 29.762 0.054 0.000 1.339 455 H HN 0.139 nan 8.280 nan 0.000 0.604 456 S N -1.678 113.996 115.700 -0.045 0.000 2.511 456 S HA 0.091 4.554 4.470 -0.012 0.000 0.214 456 S C 0.559 175.158 174.600 -0.000 0.000 0.997 456 S CA -0.304 57.897 58.200 0.002 0.000 0.908 456 S CB -0.167 63.000 63.200 -0.055 0.000 0.803 456 S HN 0.296 nan 8.310 nan 0.000 0.504 457 T N 3.554 118.099 114.554 -0.015 0.000 2.794 457 T HA 0.429 4.772 4.350 -0.012 0.000 0.296 457 T C 0.202 174.892 174.700 -0.018 0.000 0.949 457 T CA -0.388 61.694 62.100 -0.031 0.000 1.101 457 T CB 0.601 69.426 68.868 -0.071 0.000 0.905 457 T HN 0.268 nan 8.240 nan 0.000 0.516 458 I N 2.744 123.303 120.570 -0.018 0.000 2.648 458 I HA 0.196 4.359 4.170 -0.012 0.000 0.284 458 I C 1.470 177.574 176.117 -0.022 0.000 1.153 458 I CA -0.037 61.254 61.300 -0.015 0.000 1.426 458 I CB 0.342 38.334 38.000 -0.014 0.000 1.381 458 I HN 0.698 nan 8.210 nan 0.000 0.571 459 G N 5.291 114.080 108.800 -0.018 0.000 2.599 459 G HA2 0.428 4.381 3.960 -0.012 0.000 0.264 459 G HA3 0.428 4.381 3.960 -0.012 0.000 0.264 459 G C -0.559 174.340 174.900 -0.002 0.000 1.200 459 G CA -0.421 44.669 45.100 -0.017 0.000 0.896 459 G HN 0.414 nan 8.290 nan 0.000 0.536 460 V N 1.832 121.746 119.914 0.000 0.000 2.313 460 V HA 0.263 4.376 4.120 -0.012 0.000 0.278 460 V C -0.132 175.986 176.094 0.041 0.000 1.017 460 V CA -0.726 61.580 62.300 0.010 0.000 0.823 460 V CB 0.760 32.570 31.823 -0.021 0.000 1.010 460 V HN 0.800 nan 8.190 nan 0.000 0.443 461 H N 6.654 125.695 119.070 -0.047 0.000 2.459 461 H HA 0.595 5.144 4.556 -0.012 0.000 0.332 461 H C -2.337 172.968 175.328 -0.038 0.000 1.094 461 H CA -1.722 54.298 56.048 -0.048 0.000 1.224 461 H CB 2.586 32.322 29.762 -0.044 0.000 1.449 461 H HN 0.524 nan 8.280 nan 0.000 0.484 462 P HA 0.240 nan 4.420 nan 0.000 0.301 462 P C -1.110 176.048 177.300 -0.237 0.000 1.348 462 P CA -0.527 62.220 63.100 -0.590 0.000 0.826 462 P CB 1.652 32.933 31.700 -0.697 0.000 0.945 463 T N -1.981 112.480 114.554 -0.154 0.000 2.865 463 T HA 0.370 4.713 4.350 -0.012 0.000 0.294 463 T C 0.873 175.494 174.700 -0.131 0.000 1.119 463 T CA -0.552 61.475 62.100 -0.123 0.000 1.007 463 T CB 1.102 69.910 68.868 -0.099 0.000 1.225 463 T HN 0.038 nan 8.240 nan 0.000 0.515 464 S N 0.157 115.742 115.700 -0.192 0.000 2.406 464 S HA 0.086 4.549 4.470 -0.012 0.000 0.228 464 S C 2.348 176.780 174.600 -0.279 0.000 1.020 464 S CA 0.794 58.788 58.200 -0.343 0.000 0.965 464 S CB -0.693 61.904 63.200 -1.006 0.000 0.798 464 S HN 0.894 nan 8.310 nan 0.000 0.488 465 A N 2.188 124.902 122.820 -0.177 0.000 2.014 465 A HA -0.124 4.189 4.320 -0.012 0.000 0.218 465 A C 1.962 179.513 177.584 -0.055 0.000 1.163 465 A CA 1.375 53.371 52.037 -0.069 0.000 0.652 465 A CB -0.566 18.404 19.000 -0.050 0.000 0.808 465 A HN 0.726 nan 8.150 nan 0.000 0.449 466 E N -0.157 119.997 120.200 -0.076 0.000 2.331 466 E HA -0.247 4.096 4.350 -0.012 0.000 0.199 466 E C 1.476 178.037 176.600 -0.065 0.000 1.008 466 E CA 1.382 57.745 56.400 -0.060 0.000 0.843 466 E CB -0.197 29.481 29.700 -0.036 0.000 0.761 466 E HN 0.490 nan 8.360 nan 0.000 0.507 467 E N 0.775 120.918 120.200 -0.095 0.000 2.347 467 E HA -0.061 4.282 4.350 -0.012 0.000 0.196 467 E C 1.678 178.299 176.600 0.035 0.000 1.008 467 E CA 0.361 56.699 56.400 -0.104 0.000 0.852 467 E CB -0.142 29.410 29.700 -0.247 0.000 0.783 467 E HN 0.334 nan 8.360 nan 0.000 0.505 468 L N -0.672 120.593 121.223 0.070 0.000 2.191 468 L HA -0.183 4.150 4.340 -0.012 0.000 0.212 468 L C 1.712 178.674 176.870 0.155 0.000 1.103 468 L CA 1.048 55.970 54.840 0.136 0.000 0.769 468 L CB -0.095 41.998 42.059 0.057 0.000 0.908 468 L HN 0.263 nan 8.230 nan 0.000 0.438 469 C N -2.227 117.114 119.300 0.069 0.000 2.754 469 C HA 0.198 4.651 4.460 -0.012 0.000 0.276 469 C C 2.219 177.272 174.990 0.104 0.000 1.264 469 C CA -0.061 59.014 59.018 0.095 0.000 1.700 469 C CB -0.960 26.794 27.740 0.023 0.000 1.885 469 C HN 0.366 nan 8.230 nan 0.000 0.607 470 S N 0.141 115.882 115.700 0.069 0.000 2.512 470 S HA 0.253 4.716 4.470 -0.012 0.000 0.216 470 S C 0.615 175.243 174.600 0.046 0.000 1.006 470 S CA -0.003 58.217 58.200 0.033 0.000 0.915 470 S CB -0.048 63.139 63.200 -0.022 0.000 0.824 470 S HN 0.567 nan 8.310 nan 0.000 0.497 471 M N 2.269 121.922 119.600 0.089 0.000 2.341 471 M HA 0.223 4.696 4.480 -0.012 0.000 0.336 471 M C 1.141 177.514 176.300 0.120 0.000 1.489 471 M CA 0.089 55.461 55.300 0.121 0.000 1.278 471 M CB 0.396 33.084 32.600 0.146 0.000 1.657 471 M HN 0.107 nan 8.290 nan 0.000 0.455 472 R N 0.473 121.017 120.500 0.074 0.000 2.102 472 R HA 0.121 4.454 4.340 -0.012 0.000 0.208 472 R C 0.397 176.777 176.300 0.134 0.000 1.131 472 R CA 0.759 56.832 56.100 -0.044 0.000 1.054 472 R CB 0.341 30.536 30.300 -0.176 0.000 0.954 472 R HN 0.595 nan 8.270 nan 0.000 0.465 473 T N 1.451 116.044 114.554 0.064 0.000 2.767 473 T HA 0.424 4.767 4.350 -0.012 0.000 0.284 473 T C -2.613 171.934 174.700 -0.254 0.000 0.973 473 T CA -2.201 59.872 62.100 -0.045 0.000 0.996 473 T CB 1.815 70.660 68.868 -0.039 0.000 0.927 473 T HN -0.148 nan 8.240 nan 0.000 0.456 474 P HA 0.280 nan 4.420 nan 0.000 0.268 474 P C 0.736 177.670 177.300 -0.611 0.000 1.204 474 P CA -0.404 62.041 63.100 -1.091 0.000 0.768 474 P CB 0.430 31.284 31.700 -1.409 0.000 0.842 475 A N 3.308 125.828 122.820 -0.500 0.000 1.969 475 A HA 0.011 4.324 4.320 -0.012 0.000 0.218 475 A C 0.493 178.016 177.584 -0.101 0.000 1.169 475 A CA 1.617 53.525 52.037 -0.215 0.000 0.635 475 A CB -0.950 17.993 19.000 -0.096 0.000 0.810 475 A HN 0.729 nan 8.150 nan 0.000 0.445 476 Y N -6.111 113.927 120.300 -0.437 0.000 2.952 476 Y HA 0.650 5.192 4.550 -0.012 0.000 0.346 476 Y C -1.021 174.487 175.900 -0.653 0.000 1.388 476 Y CA -2.523 55.335 58.100 -0.403 0.000 1.097 476 Y CB 0.296 38.652 38.460 -0.173 0.000 1.732 476 Y HN -0.081 nan 8.280 nan 0.000 0.431 477 F N -0.639 119.388 119.950 0.129 0.000 2.650 477 F HA 0.692 5.212 4.527 -0.012 0.000 0.320 477 F C -1.473 174.366 175.800 0.065 0.000 1.091 477 F CA -1.285 56.758 58.000 0.070 0.000 0.962 477 F CB 1.911 40.931 39.000 0.033 0.000 1.363 477 F HN 0.376 nan 8.300 nan 0.000 0.482 478 Y N 0.450 120.927 120.300 0.295 0.000 2.338 478 Y HA 0.370 4.913 4.550 -0.012 0.000 0.333 478 Y C -0.563 175.435 175.900 0.163 0.000 0.968 478 Y CA -0.916 57.305 58.100 0.202 0.000 1.123 478 Y CB 1.894 40.445 38.460 0.152 0.000 1.165 478 Y HN 0.471 nan 8.280 nan 0.000 0.452 479 E N 2.163 122.496 120.200 0.221 0.000 2.121 479 E HA 0.332 4.675 4.350 -0.012 0.000 0.255 479 E C -0.567 176.110 176.600 0.129 0.000 0.906 479 E CA -0.210 56.273 56.400 0.139 0.000 0.745 479 E CB 0.388 30.124 29.700 0.061 0.000 1.155 479 E HN 0.741 nan 8.360 nan 0.000 0.424 480 S N 2.883 118.667 115.700 0.140 0.000 3.572 480 S HA -0.233 4.230 4.470 -0.012 0.000 0.394 480 S C 0.987 175.663 174.600 0.126 0.000 0.923 480 S CA 0.623 58.892 58.200 0.114 0.000 1.291 480 S CB -1.550 61.693 63.200 0.072 0.000 0.914 480 S HN 1.120 nan 8.310 nan 0.000 0.545 481 G N 0.176 109.086 108.800 0.183 0.000 2.284 481 G HA2 -0.313 3.640 3.960 -0.012 0.000 0.247 481 G HA3 -0.313 3.640 3.960 -0.012 0.000 0.247 481 G C -0.097 174.948 174.900 0.240 0.000 1.012 481 G CA 0.540 45.757 45.100 0.194 0.000 0.618 481 G HN 0.712 nan 8.290 nan 0.000 0.521 482 K N 0.770 121.277 120.400 0.178 0.000 2.201 482 K HA 0.456 4.769 4.320 -0.012 0.000 0.278 482 K C 0.364 176.961 176.600 -0.005 0.000 1.027 482 K CA -0.834 55.507 56.287 0.090 0.000 0.909 482 K CB 0.963 33.490 32.500 0.045 0.000 1.062 482 K HN 0.032 nan 8.250 nan 0.000 0.465 483 R N 3.760 124.171 120.500 -0.150 0.000 2.609 483 R HA 0.080 4.413 4.340 -0.012 0.000 0.271 483 R C -1.025 175.137 176.300 -0.230 0.000 1.403 483 R CA -0.013 55.822 56.100 -0.443 0.000 1.138 483 R CB -0.528 29.526 30.300 -0.410 0.000 1.142 483 R HN 0.361 nan 8.270 nan 0.000 0.559 484 V N 3.579 123.418 119.914 -0.126 0.000 2.481 484 V HA 0.085 4.198 4.120 -0.012 0.000 0.286 484 V C 1.461 177.597 176.094 0.070 0.000 1.042 484 V CA -0.492 61.798 62.300 -0.016 0.000 0.928 484 V CB 1.785 33.619 31.823 0.019 0.000 0.986 484 V HN 0.578 nan 8.190 nan 0.000 0.462 485 E N 2.939 123.167 120.200 0.047 0.000 2.152 485 E HA 0.023 4.366 4.350 -0.012 0.000 0.192 485 E C 0.615 177.346 176.600 0.218 0.000 0.983 485 E CA 1.332 57.792 56.400 0.100 0.000 0.818 485 E CB 0.269 29.986 29.700 0.028 0.000 0.758 485 E HN 0.677 nan 8.360 nan 0.000 0.467 486 K N 0.000 120.478 120.400 0.130 0.000 2.780 486 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 486 K CA 0.000 56.304 56.287 0.028 0.000 0.838 486 K CB 0.000 32.519 32.500 0.031 0.000 1.064 486 K HN 0.000 nan 8.250 nan 0.000 0.543