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 1ktk_1_D DATA FIRST_RESID 3 DATA SEQUENCE KKDISNVKSD LLYAYTITPY DYKDCRVNFS TTHTLNIDTQ KYRGKDYYIS DATA SEQUENCE SEMSYEASQK FKRDDHVDVF GLFYILNSHT GEYIYGGITP AQNNKVNHKL DATA SEQUENCE LGNLFISGES QXXLNNKIIL EKDIVTFQEI DFKIRKYLXX NYKIYXXXXP DATA SEQUENCE YVSGRIEIGT KDGKHEQIDL FDSPNEGTRS DIFAKYKDNR IINMKNFSHF DATA SEQUENCE DIYLEK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.625 176.600 0.042 0.000 0.988 3 K CA 0.000 56.311 56.287 0.040 0.000 0.838 3 K CB 0.000 32.516 32.500 0.027 0.000 1.064 4 K N 2.383 122.801 120.400 0.031 0.000 4.868 4 K HA -0.170 4.151 4.320 0.002 0.000 0.314 4 K C -0.494 176.132 176.600 0.043 0.000 0.932 4 K CA 1.832 58.137 56.287 0.030 0.000 0.998 4 K CB -2.709 29.806 32.500 0.025 0.000 1.704 4 K HN 0.642 nan 8.250 nan 0.000 0.426 5 D N -0.310 120.112 120.400 0.038 0.000 2.914 5 D HA -0.095 4.546 4.640 0.002 0.000 0.193 5 D C 1.475 177.811 176.300 0.060 0.000 1.104 5 D CA 0.841 54.866 54.000 0.041 0.000 0.769 5 D CB 0.342 41.158 40.800 0.026 0.000 1.156 5 D HN 0.839 nan 8.370 nan 0.000 0.511 6 I N 1.513 122.122 120.570 0.066 0.000 2.811 6 I HA -0.302 3.869 4.170 0.002 0.000 0.273 6 I C 0.443 176.626 176.117 0.108 0.000 1.191 6 I CA 1.341 62.701 61.300 0.100 0.000 1.458 6 I CB -0.557 37.465 38.000 0.036 0.000 1.147 6 I HN 0.202 nan 8.210 nan 0.000 0.477 7 S N 1.147 116.892 115.700 0.074 0.000 2.545 7 S HA 0.256 4.727 4.470 0.002 0.000 0.275 7 S C 0.898 175.540 174.600 0.069 0.000 1.299 7 S CA -0.036 58.205 58.200 0.067 0.000 1.048 7 S CB 0.901 64.127 63.200 0.043 0.000 0.938 7 S HN 0.495 nan 8.310 nan 0.000 0.496 8 N N 0.089 118.831 118.700 0.071 0.000 2.900 8 N HA -0.174 4.567 4.740 0.002 0.000 0.240 8 N C 0.517 176.067 175.510 0.067 0.000 0.953 8 N CA 1.188 54.271 53.050 0.056 0.000 0.950 8 N CB -1.446 37.059 38.487 0.031 0.000 1.102 8 N HN 0.360 nan 8.380 nan 0.000 0.593 9 V N 0.060 120.039 119.914 0.108 0.000 2.521 9 V HA 0.004 4.125 4.120 0.002 0.000 0.239 9 V C 1.574 177.773 176.094 0.174 0.000 1.053 9 V CA 1.284 63.663 62.300 0.132 0.000 1.073 9 V CB -0.085 31.850 31.823 0.188 0.000 0.746 9 V HN 0.238 nan 8.190 nan 0.000 0.476 10 K N 1.254 121.825 120.400 0.285 0.000 2.616 10 K HA -0.032 4.289 4.320 0.002 0.000 0.192 10 K C 1.820 178.570 176.600 0.251 0.000 1.031 10 K CA 1.181 57.704 56.287 0.394 0.000 1.004 10 K CB -0.072 32.699 32.500 0.453 0.000 0.810 10 K HN 0.646 nan 8.250 nan 0.000 0.497 11 S N -0.130 115.662 115.700 0.152 0.000 2.811 11 S HA 0.009 4.480 4.470 0.002 0.000 0.237 11 S C 1.340 175.995 174.600 0.092 0.000 1.038 11 S CA -0.173 58.100 58.200 0.121 0.000 0.881 11 S CB -0.011 63.246 63.200 0.095 0.000 0.815 11 S HN 0.050 nan 8.310 nan 0.000 0.582 12 D N 1.280 121.709 120.400 0.048 0.000 2.392 12 D HA 0.139 4.780 4.640 0.002 0.000 0.228 12 D C 1.407 177.711 176.300 0.007 0.000 1.003 12 D CA 0.324 54.336 54.000 0.021 0.000 0.917 12 D CB 0.058 40.839 40.800 -0.032 0.000 0.890 12 D HN 0.364 nan 8.370 nan 0.000 0.532 13 L N -0.460 120.740 121.223 -0.039 0.000 2.269 13 L HA 0.058 4.399 4.340 0.002 0.000 0.200 13 L C 2.312 179.139 176.870 -0.073 0.000 1.069 13 L CA 0.171 54.886 54.840 -0.208 0.000 0.804 13 L CB 0.135 41.776 42.059 -0.697 0.000 0.987 13 L HN -0.048 nan 8.230 nan 0.000 0.468 14 L N -1.330 119.921 121.223 0.046 0.000 2.265 14 L HA -0.254 4.087 4.340 0.002 0.000 0.215 14 L C 2.324 179.261 176.870 0.113 0.000 1.117 14 L CA 1.296 56.216 54.840 0.133 0.000 0.782 14 L CB -0.438 41.720 42.059 0.165 0.000 0.914 14 L HN 0.311 nan 8.230 nan 0.000 0.441 15 Y N 0.029 120.335 120.300 0.010 0.000 2.314 15 Y HA -0.047 4.504 4.550 0.002 0.000 0.294 15 Y C 2.437 178.316 175.900 -0.036 0.000 1.119 15 Y CA 1.000 59.099 58.100 -0.002 0.000 1.179 15 Y CB 0.037 38.486 38.460 -0.018 0.000 1.025 15 Y HN 0.055 nan 8.280 nan 0.000 0.541 16 A N -0.611 122.233 122.820 0.040 0.000 1.840 16 A HA -0.152 4.169 4.320 0.002 0.000 0.214 16 A C 1.517 179.037 177.584 -0.107 0.000 1.198 16 A CA 1.481 53.429 52.037 -0.148 0.000 0.608 16 A CB -1.275 17.491 19.000 -0.390 0.000 0.839 16 A HN 0.562 nan 8.150 nan 0.000 0.443 17 Y N 0.669 121.039 120.300 0.116 0.000 2.471 17 Y HA 0.125 4.676 4.550 0.002 0.000 0.286 17 Y C 0.450 176.444 175.900 0.157 0.000 1.188 17 Y CA 0.634 58.863 58.100 0.215 0.000 1.286 17 Y CB -0.012 38.547 38.460 0.165 0.000 1.072 17 Y HN 0.088 nan 8.280 nan 0.000 0.517 18 T N 2.219 116.853 114.554 0.133 0.000 3.400 18 T HA 0.398 4.749 4.350 0.002 0.000 0.364 18 T C -0.419 174.275 174.700 -0.010 0.000 1.636 18 T CA -0.099 62.044 62.100 0.072 0.000 1.211 18 T CB -0.441 68.439 68.868 0.020 0.000 1.180 18 T HN 0.141 nan 8.240 nan 0.000 0.730 19 I N 1.519 122.123 120.570 0.058 0.000 2.994 19 I HA 0.533 4.704 4.170 0.002 0.000 0.306 19 I C -0.536 175.535 176.117 -0.076 0.000 1.195 19 I CA -0.852 60.387 61.300 -0.102 0.000 1.001 19 I CB 2.342 40.151 38.000 -0.319 0.000 1.244 19 I HN 0.356 nan 8.210 nan 0.000 0.437 20 T N 3.659 118.111 114.554 -0.170 0.000 2.733 20 T HA 0.579 4.930 4.350 0.002 0.000 0.294 20 T C -2.476 171.936 174.700 -0.479 0.000 0.956 20 T CA -1.500 60.481 62.100 -0.199 0.000 0.987 20 T CB 0.841 69.643 68.868 -0.109 0.000 0.920 20 T HN 0.371 nan 8.240 nan 0.000 0.470 21 P HA 0.234 nan 4.420 nan 0.000 0.284 21 P C -1.012 175.726 177.300 -0.936 0.000 1.253 21 P CA -0.683 61.786 63.100 -1.052 0.000 0.800 21 P CB 0.494 31.308 31.700 -1.476 0.000 0.961 22 Y N 0.817 120.608 120.300 -0.848 0.000 2.537 22 Y HA 0.107 4.658 4.550 0.002 0.000 0.339 22 Y C 1.339 176.528 175.900 -1.186 0.000 1.066 22 Y CA 0.116 57.583 58.100 -1.055 0.000 1.357 22 Y CB -0.141 37.711 38.460 -1.013 0.000 1.175 22 Y HN 0.323 nan 8.280 nan 0.000 0.525 23 D N 3.351 123.197 120.400 -0.924 0.000 3.123 23 D HA 0.075 4.716 4.640 0.002 0.000 0.305 23 D C -1.174 174.825 176.300 -0.501 0.000 1.373 23 D CA -0.320 53.304 54.000 -0.627 0.000 0.889 23 D CB -0.333 40.226 40.800 -0.402 0.000 1.070 23 D HN 0.299 nan 8.370 nan 0.000 0.494 24 Y N 0.956 120.973 120.300 -0.472 0.000 2.486 24 Y HA 0.265 4.816 4.550 0.002 0.000 0.348 24 Y C 0.950 176.611 175.900 -0.399 0.000 1.000 24 Y CA -0.517 57.064 58.100 -0.865 0.000 1.253 24 Y CB 0.353 38.291 38.460 -0.870 0.000 1.140 24 Y HN -0.295 nan 8.280 nan 0.000 0.526 25 K N 2.265 122.645 120.400 -0.034 0.000 2.130 25 K HA 0.281 4.602 4.320 0.002 0.000 0.268 25 K C -0.730 176.012 176.600 0.236 0.000 0.983 25 K CA -0.935 55.429 56.287 0.128 0.000 0.893 25 K CB 0.950 33.535 32.500 0.141 0.000 1.066 25 K HN 0.567 nan 8.250 nan 0.000 0.450 26 D N 1.402 121.895 120.400 0.155 0.000 3.830 26 D HA -0.141 4.500 4.640 0.002 0.000 0.247 26 D C -1.316 175.111 176.300 0.213 0.000 1.073 26 D CA 0.316 54.403 54.000 0.144 0.000 1.116 26 D CB -0.792 40.050 40.800 0.070 0.000 0.909 26 D HN 0.553 nan 8.370 nan 0.000 0.418 27 C N 2.109 121.558 119.300 0.248 0.000 3.161 27 C HA 0.909 5.370 4.460 0.002 0.000 0.330 27 C C 0.216 175.360 174.990 0.256 0.000 1.396 27 C CA -0.955 58.216 59.018 0.255 0.000 1.536 27 C CB 1.996 29.815 27.740 0.131 0.000 1.978 27 C HN 0.636 nan 8.230 nan 0.000 0.454 28 R N -0.082 120.457 120.500 0.065 0.000 2.807 28 R HA 0.799 5.140 4.340 0.002 0.000 0.276 28 R C -1.730 174.494 176.300 -0.128 0.000 0.979 28 R CA -0.553 55.430 56.100 -0.194 0.000 0.928 28 R CB 0.714 30.752 30.300 -0.437 0.000 1.191 28 R HN 0.346 nan 8.270 nan 0.000 0.471 29 V N 2.867 122.698 119.914 -0.137 0.000 2.446 29 V HA -0.018 4.103 4.120 0.002 0.000 0.276 29 V C 0.708 176.777 176.094 -0.042 0.000 1.030 29 V CA 0.024 62.276 62.300 -0.080 0.000 1.033 29 V CB 0.702 32.512 31.823 -0.022 0.000 0.993 29 V HN 0.932 nan 8.190 nan 0.000 0.477 30 N N 4.553 123.233 118.700 -0.033 0.000 2.368 30 N HA 0.104 4.845 4.740 0.002 0.000 0.178 30 N C -0.255 175.391 175.510 0.227 0.000 1.076 30 N CA 0.367 53.450 53.050 0.055 0.000 0.889 30 N CB 0.811 39.308 38.487 0.016 0.000 1.040 30 N HN 0.687 nan 8.380 nan 0.000 0.463 31 F N -0.229 119.710 119.950 -0.019 0.000 2.602 31 F HA 0.170 4.698 4.527 0.001 0.000 0.302 31 F C -1.893 173.908 175.800 0.002 0.000 0.967 31 F CA -1.496 56.496 58.000 -0.013 0.000 1.016 31 F CB -0.578 38.403 39.000 -0.031 0.000 1.291 31 F HN -0.095 nan 8.300 nan 0.000 0.558 32 S N 2.276 118.097 115.700 0.202 0.000 2.454 32 S HA 0.906 5.377 4.470 0.002 0.000 0.306 32 S C -0.406 174.312 174.600 0.196 0.000 1.100 32 S CA 0.062 58.339 58.200 0.128 0.000 1.087 32 S CB 1.793 65.062 63.200 0.115 0.000 1.019 32 S HN 1.379 nan 8.310 nan 0.000 0.480 33 T N -1.584 113.074 114.554 0.173 0.000 2.942 33 T HA 0.484 4.835 4.350 0.002 0.000 0.289 33 T C 1.354 176.147 174.700 0.155 0.000 1.044 33 T CA -0.219 61.985 62.100 0.173 0.000 1.023 33 T CB 0.834 69.813 68.868 0.186 0.000 1.123 33 T HN 0.731 nan 8.240 nan 0.000 0.512 34 T N -2.515 112.138 114.554 0.165 0.000 2.969 34 T HA -0.096 4.255 4.350 0.002 0.000 0.271 34 T C 1.595 176.422 174.700 0.211 0.000 1.127 34 T CA 2.024 64.261 62.100 0.228 0.000 1.102 34 T CB -1.118 67.851 68.868 0.169 0.000 0.855 34 T HN 1.102 nan 8.240 nan 0.000 0.536 35 H N -0.330 118.827 119.070 0.146 0.000 3.255 35 H HA 0.529 5.086 4.556 0.002 0.000 0.256 35 H C 1.413 176.804 175.328 0.105 0.000 1.049 35 H CA 0.552 56.674 56.048 0.123 0.000 1.202 35 H CB 0.440 30.257 29.762 0.092 0.000 1.497 35 H HN 0.733 nan 8.280 nan 0.000 0.503 36 T N -2.739 111.871 114.554 0.093 0.000 2.696 36 T HA 0.598 4.949 4.350 0.002 0.000 0.291 36 T C -1.807 172.900 174.700 0.012 0.000 1.095 36 T CA -0.500 61.630 62.100 0.050 0.000 1.026 36 T CB 1.608 70.483 68.868 0.011 0.000 1.390 36 T HN 0.635 nan 8.240 nan 0.000 0.513 37 L N 1.422 122.605 121.223 -0.068 0.000 2.505 37 L HA 0.603 4.945 4.340 0.002 0.000 0.266 37 L C -1.531 175.178 176.870 -0.269 0.000 0.954 37 L CA -0.576 54.181 54.840 -0.139 0.000 0.852 37 L CB 1.999 44.013 42.059 -0.074 0.000 1.282 37 L HN 0.876 nan 8.230 nan 0.000 0.403 38 N N 5.661 124.054 118.700 -0.511 0.000 2.424 38 N HA 0.536 5.277 4.740 0.002 0.000 0.271 38 N C -1.268 174.055 175.510 -0.313 0.000 0.985 38 N CA -0.244 52.461 53.050 -0.576 0.000 0.921 38 N CB 1.369 38.997 38.487 -1.431 0.000 1.149 38 N HN 0.631 nan 8.380 nan 0.000 0.492 39 I N 0.965 121.458 120.570 -0.129 0.000 2.603 39 I HA 0.153 4.324 4.170 0.002 0.000 0.300 39 I C 0.196 176.320 176.117 0.012 0.000 1.017 39 I CA -0.920 60.341 61.300 -0.065 0.000 1.098 39 I CB 1.909 39.873 38.000 -0.060 0.000 1.279 39 I HN 0.273 nan 8.210 nan 0.000 0.437 40 D N 4.127 124.537 120.400 0.017 0.000 2.348 40 D HA 0.049 4.690 4.640 0.002 0.000 0.259 40 D C 0.783 177.095 176.300 0.021 0.000 1.296 40 D CA 0.173 54.203 54.000 0.050 0.000 0.931 40 D CB 0.875 41.711 40.800 0.061 0.000 1.067 40 D HN 0.588 nan 8.370 nan 0.000 0.503 41 T N 0.788 115.327 114.554 -0.025 0.000 3.122 41 T HA 0.074 4.425 4.350 0.002 0.000 0.250 41 T C 0.921 175.550 174.700 -0.119 0.000 1.067 41 T CA -0.294 61.683 62.100 -0.204 0.000 0.966 41 T CB 0.205 68.821 68.868 -0.420 0.000 1.002 41 T HN 0.311 nan 8.240 nan 0.000 0.542 42 Q N 2.274 122.077 119.800 0.004 0.000 2.352 42 Q HA 0.243 4.584 4.340 0.002 0.000 0.260 42 Q C 0.426 176.405 176.000 -0.035 0.000 0.976 42 Q CA 0.007 55.816 55.803 0.011 0.000 0.881 42 Q CB 0.506 29.281 28.738 0.062 0.000 1.235 42 Q HN 0.615 nan 8.270 nan 0.000 0.419 43 K N -0.079 120.260 120.400 -0.101 0.000 3.392 43 K HA -0.224 4.097 4.320 0.002 0.000 0.288 43 K C -1.057 175.299 176.600 -0.408 0.000 1.373 43 K CA 0.967 57.130 56.287 -0.208 0.000 0.873 43 K CB -1.506 30.880 32.500 -0.191 0.000 1.547 43 K HN 0.677 nan 8.250 nan 0.000 0.491 44 Y N -1.473 118.696 120.300 -0.219 0.000 2.840 44 Y HA 0.306 4.857 4.550 0.002 0.000 0.252 44 Y C 2.186 177.873 175.900 -0.355 0.000 1.150 44 Y CA -0.091 57.846 58.100 -0.271 0.000 1.193 44 Y CB 0.070 38.264 38.460 -0.444 0.000 1.386 44 Y HN -0.066 nan 8.280 nan 0.000 0.483 45 R N 0.367 120.675 120.500 -0.321 0.000 2.056 45 R HA 0.555 4.896 4.340 0.002 0.000 0.215 45 R C 0.686 176.559 176.300 -0.712 0.000 1.205 45 R CA 1.352 57.058 56.100 -0.657 0.000 1.020 45 R CB 0.012 29.727 30.300 -0.976 0.000 0.911 45 R HN 0.491 nan 8.270 nan 0.000 0.451 46 G N -0.188 108.369 108.800 -0.404 0.000 2.333 46 G HA2 0.036 3.997 3.960 0.002 0.000 0.288 46 G HA3 0.036 3.997 3.960 0.002 0.000 0.288 46 G C -1.610 173.477 174.900 0.311 0.000 1.286 46 G CA -0.796 44.295 45.100 -0.015 0.000 0.865 46 G HN 0.063 nan 8.290 nan 0.000 0.506 47 K N 0.338 120.903 120.400 0.275 0.000 2.322 47 K HA 0.450 4.771 4.320 0.002 0.000 0.283 47 K C 0.938 177.633 176.600 0.159 0.000 1.042 47 K CA 1.637 58.031 56.287 0.178 0.000 0.958 47 K CB 0.202 32.758 32.500 0.094 0.000 0.984 47 K HN 1.687 nan 8.250 nan 0.000 0.473 48 D N 1.533 121.994 120.400 0.103 0.000 2.704 48 D HA -0.186 4.455 4.640 0.002 0.000 0.186 48 D C -0.445 175.868 176.300 0.022 0.000 0.957 48 D CA 1.235 55.250 54.000 0.025 0.000 1.011 48 D CB -2.131 38.621 40.800 -0.081 0.000 1.064 48 D HN 0.542 nan 8.370 nan 0.000 0.453 49 Y N 0.041 120.375 120.300 0.056 0.000 2.397 49 Y HA 0.539 5.090 4.550 0.002 0.000 0.335 49 Y C 0.648 176.571 175.900 0.038 0.000 1.213 49 Y CA 0.836 58.925 58.100 -0.019 0.000 1.391 49 Y CB 0.596 38.983 38.460 -0.122 0.000 1.293 49 Y HN 0.696 nan 8.280 nan 0.000 0.557 50 Y N 0.393 120.737 120.300 0.073 0.000 2.552 50 Y HA 0.657 5.208 4.550 0.002 0.000 0.337 50 Y C -1.787 174.101 175.900 -0.020 0.000 1.094 50 Y CA -1.696 56.404 58.100 0.000 0.000 1.028 50 Y CB 0.785 39.239 38.460 -0.010 0.000 1.321 50 Y HN 0.304 nan 8.280 nan 0.000 0.456 51 I N 2.585 123.185 120.570 0.051 0.000 2.437 51 I HA 0.378 4.549 4.170 0.002 0.000 0.298 51 I C -0.305 175.881 176.117 0.115 0.000 0.984 51 I CA -0.310 60.998 61.300 0.012 0.000 1.214 51 I CB 1.872 39.884 38.000 0.020 0.000 1.365 51 I HN 0.794 nan 8.210 nan 0.000 0.469 52 S N 4.510 120.270 115.700 0.100 0.000 2.653 52 S HA 0.251 4.722 4.470 0.002 0.000 0.272 52 S C -0.358 174.257 174.600 0.025 0.000 1.221 52 S CA -0.362 57.867 58.200 0.048 0.000 1.149 52 S CB 0.508 63.719 63.200 0.018 0.000 1.029 52 S HN 0.613 nan 8.310 nan 0.000 0.481 53 S N 3.559 119.264 115.700 0.009 0.000 2.439 53 S HA 0.259 4.731 4.470 0.002 0.000 0.282 53 S C -0.080 174.558 174.600 0.065 0.000 1.170 53 S CA -0.410 57.819 58.200 0.049 0.000 1.054 53 S CB 0.472 63.681 63.200 0.015 0.000 0.956 53 S HN 0.808 nan 8.310 nan 0.000 0.490 54 E N 6.518 126.794 120.200 0.127 0.000 1.998 54 E HA 0.199 4.550 4.350 0.002 0.000 0.257 54 E C -0.090 176.592 176.600 0.138 0.000 1.038 54 E CA -0.296 56.181 56.400 0.127 0.000 0.869 54 E CB 0.268 30.069 29.700 0.168 0.000 1.135 54 E HN 0.706 nan 8.360 nan 0.000 0.430 55 M N 1.077 120.749 119.600 0.120 0.000 2.267 55 M HA 0.250 4.731 4.480 0.002 0.000 0.303 55 M C 0.873 177.250 176.300 0.129 0.000 1.164 55 M CA -0.788 54.589 55.300 0.129 0.000 1.060 55 M CB 0.937 33.615 32.600 0.129 0.000 1.455 55 M HN 0.255 nan 8.290 nan 0.000 0.483 56 S N -0.059 115.716 115.700 0.125 0.000 2.608 56 S HA 0.041 4.512 4.470 0.002 0.000 0.261 56 S C 0.732 175.432 174.600 0.166 0.000 1.314 56 S CA -0.438 57.841 58.200 0.132 0.000 0.992 56 S CB 0.461 63.726 63.200 0.108 0.000 0.935 56 S HN 0.724 nan 8.310 nan 0.000 0.564 57 Y N 1.785 122.114 120.300 0.049 0.000 2.097 57 Y HA -0.132 4.419 4.550 0.002 0.000 0.282 57 Y C 2.270 178.196 175.900 0.044 0.000 1.152 57 Y CA 2.290 60.417 58.100 0.044 0.000 1.136 57 Y CB -1.107 37.373 38.460 0.033 0.000 0.975 57 Y HN 0.894 nan 8.280 nan 0.000 0.498 58 E N -0.056 120.098 120.200 -0.077 0.000 2.333 58 E HA -0.216 4.135 4.350 0.002 0.000 0.200 58 E C 2.138 178.653 176.600 -0.142 0.000 1.010 58 E CA 0.926 57.221 56.400 -0.175 0.000 0.841 58 E CB -0.352 29.328 29.700 -0.034 0.000 0.757 58 E HN 0.551 nan 8.360 nan 0.000 0.508 59 A N 1.717 124.506 122.820 -0.052 0.000 1.871 59 A HA -0.112 4.209 4.320 0.002 0.000 0.211 59 A C 2.388 179.987 177.584 0.025 0.000 1.207 59 A CA 1.066 53.113 52.037 0.017 0.000 0.620 59 A CB -0.617 18.440 19.000 0.094 0.000 0.860 59 A HN 0.299 nan 8.150 nan 0.000 0.450 60 S N -0.426 115.289 115.700 0.025 0.000 2.381 60 S HA -0.285 4.186 4.470 0.002 0.000 0.230 60 S C 2.095 176.700 174.600 0.009 0.000 1.052 60 S CA 3.080 61.317 58.200 0.061 0.000 1.068 60 S CB -1.604 61.645 63.200 0.082 0.000 0.918 60 S HN 1.439 nan 8.310 nan 0.000 0.448 61 Q N 1.883 121.608 119.800 -0.125 0.000 2.576 61 Q HA -0.313 4.028 4.340 0.002 0.000 0.496 61 Q C 1.466 177.411 176.000 -0.092 0.000 0.617 61 Q CA 2.542 58.255 55.803 -0.149 0.000 0.986 61 Q CB -1.567 27.053 28.738 -0.196 0.000 1.433 61 Q HN 0.887 nan 8.270 nan 0.000 0.999 62 K N -0.044 120.256 120.400 -0.167 0.000 2.403 62 K HA 0.487 4.808 4.320 0.002 0.000 0.235 62 K C -1.517 174.937 176.600 -0.244 0.000 1.142 62 K CA -0.215 55.972 56.287 -0.167 0.000 1.114 62 K CB -0.354 32.041 32.500 -0.176 0.000 1.777 62 K HN 0.414 nan 8.250 nan 0.000 0.424 63 F N 1.965 121.911 119.950 -0.007 0.000 2.769 63 F HA 0.326 4.854 4.527 0.002 0.000 0.358 63 F C -0.273 175.523 175.800 -0.006 0.000 1.285 63 F CA -0.889 57.108 58.000 -0.006 0.000 1.199 63 F CB 0.887 39.884 39.000 -0.005 0.000 1.558 63 F HN 0.141 nan 8.300 nan 0.000 0.583 64 K N 1.638 122.152 120.400 0.190 0.000 2.211 64 K HA 0.562 4.883 4.320 0.002 0.000 0.237 64 K C 0.195 176.840 176.600 0.074 0.000 1.002 64 K CA -0.904 55.449 56.287 0.110 0.000 0.885 64 K CB 1.341 33.886 32.500 0.075 0.000 1.136 64 K HN 0.495 nan 8.250 nan 0.000 0.448 65 R N 1.960 122.492 120.500 0.054 0.000 2.478 65 R HA -0.163 4.178 4.340 0.002 0.000 0.281 65 R C -0.730 175.563 176.300 -0.013 0.000 0.939 65 R CA 0.595 56.708 56.100 0.022 0.000 1.120 65 R CB -0.250 30.073 30.300 0.038 0.000 0.885 65 R HN 0.809 nan 8.270 nan 0.000 0.415 66 D N 0.068 120.421 120.400 -0.079 0.000 3.041 66 D HA -0.113 4.528 4.640 0.002 0.000 0.220 66 D C -1.180 175.025 176.300 -0.158 0.000 1.157 66 D CA 1.498 55.403 54.000 -0.158 0.000 0.876 66 D CB -0.632 40.129 40.800 -0.066 0.000 1.107 66 D HN 0.649 nan 8.370 nan 0.000 0.422 67 D N 0.501 120.845 120.400 -0.094 0.000 2.443 67 D HA 0.075 4.716 4.640 0.002 0.000 0.221 67 D C 0.271 176.547 176.300 -0.040 0.000 1.097 67 D CA -0.214 53.794 54.000 0.014 0.000 0.865 67 D CB 0.290 41.180 40.800 0.151 0.000 1.034 67 D HN 0.250 nan 8.370 nan 0.000 0.511 68 H N 1.259 120.369 119.070 0.067 0.000 3.091 68 H HA 0.078 4.635 4.556 0.001 0.000 0.289 68 H C 0.048 175.400 175.328 0.041 0.000 0.995 68 H CA 0.295 56.371 56.048 0.046 0.000 1.461 68 H CB 1.012 30.802 29.762 0.047 0.000 1.510 68 H HN 0.090 nan 8.280 nan 0.000 0.546 69 V N 4.473 124.444 119.914 0.094 0.000 2.769 69 V HA 0.201 4.322 4.120 0.002 0.000 0.312 69 V C -0.475 175.639 176.094 0.033 0.000 1.058 69 V CA -0.805 61.499 62.300 0.006 0.000 0.952 69 V CB 2.330 34.021 31.823 -0.219 0.000 1.019 69 V HN 0.667 nan 8.190 nan 0.000 0.445 70 D N 3.149 123.562 120.400 0.023 0.000 2.233 70 D HA 0.556 5.197 4.640 0.002 0.000 0.240 70 D C -0.689 175.613 176.300 0.003 0.000 1.074 70 D CA 0.198 54.219 54.000 0.035 0.000 0.838 70 D CB 1.868 42.697 40.800 0.048 0.000 1.124 70 D HN 0.386 nan 8.370 nan 0.000 0.475 71 V N 3.245 123.158 119.914 -0.001 0.000 2.581 71 V HA 0.592 4.713 4.120 0.002 0.000 0.303 71 V C -0.929 175.152 176.094 -0.021 0.000 1.041 71 V CA -0.811 61.478 62.300 -0.018 0.000 0.907 71 V CB 1.667 33.481 31.823 -0.014 0.000 0.994 71 V HN 0.425 nan 8.190 nan 0.000 0.442 72 F N 3.372 123.217 119.950 -0.175 0.000 3.152 72 F HA 0.752 5.279 4.527 0.002 0.000 0.367 72 F C -0.083 175.543 175.800 -0.289 0.000 1.272 72 F CA -0.222 57.631 58.000 -0.246 0.000 1.172 72 F CB 1.295 40.167 39.000 -0.214 0.000 1.552 72 F HN 0.703 nan 8.300 nan 0.000 0.616 73 G N 4.479 113.172 108.800 -0.178 0.000 2.645 73 G HA2 0.618 4.579 3.960 0.002 0.000 0.292 73 G HA3 0.618 4.579 3.960 0.002 0.000 0.292 73 G C -2.066 172.487 174.900 -0.578 0.000 1.415 73 G CA -0.913 44.041 45.100 -0.243 0.000 0.785 73 G HN 0.592 nan 8.290 nan 0.000 0.483 74 L N -0.340 120.479 121.223 -0.673 0.000 2.331 74 L HA 0.769 5.110 4.340 0.002 0.000 0.268 74 L C -0.081 176.452 176.870 -0.562 0.000 1.015 74 L CA -1.007 53.277 54.840 -0.926 0.000 0.807 74 L CB 1.580 42.777 42.059 -1.437 0.000 1.293 74 L HN 0.654 nan 8.230 nan 0.000 0.451 75 F N -0.748 118.956 119.950 -0.410 0.000 2.518 75 F HA 0.529 5.057 4.527 0.002 0.000 0.338 75 F C 0.097 175.937 175.800 0.066 0.000 1.065 75 F CA -1.102 56.774 58.000 -0.206 0.000 1.012 75 F CB 0.496 39.383 39.000 -0.188 0.000 1.297 75 F HN 0.436 nan 8.300 nan 0.000 0.489 76 Y N -0.140 120.532 120.300 0.621 0.000 2.563 76 Y HA 0.692 5.243 4.550 0.002 0.000 0.250 76 Y C -0.390 175.742 175.900 0.387 0.000 1.126 76 Y CA -1.163 57.212 58.100 0.460 0.000 1.231 76 Y CB 0.072 38.719 38.460 0.312 0.000 1.288 76 Y HN 0.680 nan 8.280 nan 0.000 0.537 77 I N -0.482 120.300 120.570 0.353 0.000 2.857 77 I HA 0.325 4.496 4.170 0.002 0.000 0.304 77 I C -2.090 173.827 176.117 -0.333 0.000 1.643 77 I CA -0.908 60.421 61.300 0.048 0.000 0.942 77 I CB 1.370 39.421 38.000 0.084 0.000 1.368 77 I HN -0.068 nan 8.210 nan 0.000 0.583 78 L N 2.200 123.232 121.223 -0.319 0.000 2.343 78 L HA 0.574 4.915 4.340 0.002 0.000 0.264 78 L C -0.198 176.505 176.870 -0.280 0.000 1.050 78 L CA -0.573 54.038 54.840 -0.381 0.000 0.956 78 L CB 0.337 42.179 42.059 -0.361 0.000 1.576 78 L HN 0.782 nan 8.230 nan 0.000 0.521 79 N N 0.111 118.671 118.700 -0.233 0.000 2.665 79 N HA -0.250 4.491 4.740 0.002 0.000 0.306 79 N C -0.574 174.875 175.510 -0.100 0.000 1.244 79 N CA 1.093 54.051 53.050 -0.154 0.000 0.715 79 N CB -0.202 38.221 38.487 -0.106 0.000 1.011 79 N HN 0.588 nan 8.380 nan 0.000 0.547 80 S N 2.917 118.576 115.700 -0.067 0.000 3.093 80 S HA 0.068 4.539 4.470 0.002 0.000 0.251 80 S C 0.409 175.060 174.600 0.085 0.000 0.905 80 S CA 0.165 58.382 58.200 0.029 0.000 1.124 80 S CB -0.105 63.132 63.200 0.061 0.000 1.124 80 S HN 0.760 nan 8.310 nan 0.000 0.574 81 H N 1.922 120.945 119.070 -0.078 0.000 1.882 81 H HA -0.288 4.269 4.556 0.002 0.000 0.089 81 H C 1.091 176.324 175.328 -0.158 0.000 0.527 81 H CA 2.639 58.634 56.048 -0.088 0.000 1.862 81 H CB -1.217 28.500 29.762 -0.074 0.000 2.198 81 H HN 0.482 nan 8.280 nan 0.000 0.955 82 T N 1.694 116.357 114.554 0.182 0.000 3.258 82 T HA 0.515 4.866 4.350 0.002 0.000 0.263 82 T C 0.205 174.656 174.700 -0.415 0.000 0.983 82 T CA 0.648 62.626 62.100 -0.204 0.000 0.907 82 T CB -0.971 67.689 68.868 -0.347 0.000 1.096 82 T HN 0.793 nan 8.240 nan 0.000 0.556 83 G N 0.554 109.110 108.800 -0.408 0.000 2.731 83 G HA2 0.580 4.541 3.960 0.002 0.000 0.298 83 G HA3 0.580 4.541 3.960 0.002 0.000 0.298 83 G C -1.515 173.196 174.900 -0.314 0.000 1.424 83 G CA -0.645 43.907 45.100 -0.912 0.000 1.029 83 G HN 0.384 nan 8.290 nan 0.000 0.518 84 E N 0.610 120.638 120.200 -0.288 0.000 2.183 84 E HA 0.434 4.785 4.350 0.002 0.000 0.271 84 E C -1.264 175.517 176.600 0.301 0.000 0.919 84 E CA -0.772 55.595 56.400 -0.054 0.000 0.781 84 E CB 2.254 31.756 29.700 -0.330 0.000 1.140 84 E HN 0.429 nan 8.360 nan 0.000 0.402 85 Y N 2.496 122.736 120.300 -0.100 0.000 2.335 85 Y HA 0.495 5.046 4.550 0.002 0.000 0.338 85 Y C 0.370 176.104 175.900 -0.276 0.000 0.977 85 Y CA -1.370 56.611 58.100 -0.198 0.000 1.114 85 Y CB 0.471 38.670 38.460 -0.435 0.000 1.182 85 Y HN 0.435 nan 8.280 nan 0.000 0.463 86 I N -1.730 118.867 120.570 0.045 0.000 3.354 86 I HA 0.942 5.113 4.170 0.002 0.000 0.316 86 I C -1.581 174.680 176.117 0.241 0.000 1.182 86 I CA -1.486 59.864 61.300 0.084 0.000 0.942 86 I CB 1.936 39.990 38.000 0.090 0.000 1.299 86 I HN 0.443 nan 8.210 nan 0.000 0.473 87 Y N 0.955 121.416 120.300 0.268 0.000 2.328 87 Y HA 0.715 5.266 4.550 0.002 0.000 0.333 87 Y C 0.816 176.849 175.900 0.222 0.000 0.958 87 Y CA -0.688 57.595 58.100 0.304 0.000 1.167 87 Y CB 0.338 39.034 38.460 0.393 0.000 1.151 87 Y HN 1.683 nan 8.280 nan 0.000 0.470 88 G N 1.659 110.567 108.800 0.180 0.000 2.591 88 G HA2 0.171 4.132 3.960 0.002 0.000 0.298 88 G HA3 0.171 4.132 3.960 0.002 0.000 0.298 88 G C 1.610 176.562 174.900 0.086 0.000 1.195 88 G CA 1.395 46.584 45.100 0.149 0.000 0.989 88 G HN 3.119 nan 8.290 nan 0.000 0.551 89 G N -1.278 107.561 108.800 0.065 0.000 2.393 89 G HA2 0.111 4.072 3.960 0.002 0.000 0.299 89 G HA3 0.111 4.072 3.960 0.002 0.000 0.299 89 G C 0.009 174.920 174.900 0.019 0.000 0.990 89 G CA 0.896 46.009 45.100 0.021 0.000 1.118 89 G HN 1.600 nan 8.290 nan 0.000 0.513 90 I N 0.965 121.551 120.570 0.027 0.000 2.512 90 I HA 0.461 4.632 4.170 0.002 0.000 0.287 90 I C 0.335 176.476 176.117 0.039 0.000 1.069 90 I CA -0.181 61.085 61.300 -0.056 0.000 1.056 90 I CB 1.714 39.587 38.000 -0.213 0.000 1.229 90 I HN 0.368 nan 8.210 nan 0.000 0.429 91 T N 3.491 118.066 114.554 0.036 0.000 2.906 91 T HA 0.662 5.013 4.350 0.002 0.000 0.295 91 T C -2.964 171.847 174.700 0.184 0.000 1.061 91 T CA -2.396 59.810 62.100 0.176 0.000 1.000 91 T CB 2.182 71.112 68.868 0.103 0.000 1.103 91 T HN 0.102 nan 8.240 nan 0.000 0.486 92 P HA 0.262 nan 4.420 nan 0.000 0.266 92 P C -0.420 176.964 177.300 0.140 0.000 1.186 92 P CA -0.096 63.151 63.100 0.246 0.000 0.767 92 P CB 0.114 31.930 31.700 0.193 0.000 0.820 93 A N 2.521 125.419 122.820 0.130 0.000 2.491 93 A HA 0.125 4.446 4.320 0.002 0.000 0.261 93 A C 0.470 178.100 177.584 0.076 0.000 1.101 93 A CA 0.086 52.183 52.037 0.101 0.000 0.772 93 A CB -0.510 18.564 19.000 0.123 0.000 1.043 93 A HN 0.512 nan 8.150 nan 0.000 0.501 94 Q N 2.712 122.546 119.800 0.057 0.000 2.364 94 Q HA 0.084 4.425 4.340 0.002 0.000 0.267 94 Q C 0.510 176.529 176.000 0.031 0.000 0.999 94 Q CA 0.535 56.361 55.803 0.039 0.000 0.886 94 Q CB 0.470 29.223 28.738 0.024 0.000 1.243 94 Q HN 0.796 nan 8.270 nan 0.000 0.415 95 N N 2.242 120.957 118.700 0.024 0.000 2.400 95 N HA 0.024 4.765 4.740 0.002 0.000 0.228 95 N C -0.384 175.128 175.510 0.003 0.000 1.023 95 N CA 0.426 53.485 53.050 0.015 0.000 1.150 95 N CB -0.386 38.112 38.487 0.018 0.000 1.452 95 N HN 0.784 nan 8.380 nan 0.000 0.605 96 N N 2.151 120.852 118.700 0.000 0.000 2.416 96 N HA -0.058 4.683 4.740 0.002 0.000 0.246 96 N C -0.082 175.414 175.510 -0.023 0.000 1.260 96 N CA 0.137 53.181 53.050 -0.010 0.000 0.897 96 N CB 0.811 39.293 38.487 -0.008 0.000 1.110 96 N HN 0.041 nan 8.380 nan 0.000 0.439 97 K N 0.441 120.823 120.400 -0.031 0.000 2.276 97 K HA 0.363 4.684 4.320 0.002 0.000 0.283 97 K C -0.999 175.552 176.600 -0.082 0.000 1.044 97 K CA -0.559 55.700 56.287 -0.047 0.000 0.944 97 K CB 0.504 32.983 32.500 -0.036 0.000 1.012 97 K HN 0.479 nan 8.250 nan 0.000 0.472 98 V N 4.059 123.897 119.914 -0.127 0.000 3.159 98 V HA 0.593 4.714 4.120 0.002 0.000 0.308 98 V C -1.926 174.011 176.094 -0.262 0.000 1.190 98 V CA -0.807 61.351 62.300 -0.235 0.000 1.037 98 V CB 2.514 34.119 31.823 -0.363 0.000 1.060 98 V HN 0.984 nan 8.190 nan 0.000 0.437 99 N N 3.194 121.699 118.700 -0.325 0.000 2.549 99 N HA 0.386 5.127 4.740 0.002 0.000 0.281 99 N C -1.746 173.624 175.510 -0.233 0.000 1.084 99 N CA -0.543 52.379 53.050 -0.213 0.000 0.862 99 N CB 1.214 39.638 38.487 -0.105 0.000 1.333 99 N HN 0.677 nan 8.380 nan 0.000 0.523 100 H N 1.450 120.476 119.070 -0.073 0.000 2.685 100 H HA 0.231 4.787 4.556 0.002 0.000 0.286 100 H C -0.028 175.248 175.328 -0.086 0.000 1.102 100 H CA -0.236 55.759 56.048 -0.087 0.000 1.254 100 H CB 0.907 30.583 29.762 -0.143 0.000 1.397 100 H HN 0.256 nan 8.280 nan 0.000 0.473 101 K N 3.697 124.150 120.400 0.088 0.000 2.368 101 K HA 0.240 4.561 4.320 0.002 0.000 0.282 101 K C 0.050 176.693 176.600 0.072 0.000 1.035 101 K CA -0.125 56.193 56.287 0.051 0.000 0.973 101 K CB 0.940 33.468 32.500 0.047 0.000 0.957 101 K HN 0.347 nan 8.250 nan 0.000 0.474 102 L N 4.259 125.533 121.223 0.085 0.000 2.309 102 L HA 0.402 4.743 4.340 0.002 0.000 0.282 102 L C -0.302 176.730 176.870 0.270 0.000 1.036 102 L CA -0.899 54.068 54.840 0.213 0.000 0.806 102 L CB 0.739 42.917 42.059 0.199 0.000 1.220 102 L HN 0.379 nan 8.230 nan 0.000 0.429 103 L N 2.306 123.700 121.223 0.284 0.000 2.289 103 L HA 0.819 5.160 4.340 0.002 0.000 0.285 103 L C 0.450 177.284 176.870 -0.061 0.000 1.049 103 L CA -0.152 54.750 54.840 0.103 0.000 0.804 103 L CB 1.467 43.566 42.059 0.066 0.000 1.195 103 L HN 0.768 nan 8.230 nan 0.000 0.428 104 G N 2.275 110.852 108.800 -0.373 0.000 2.608 104 G HA2 0.458 4.419 3.960 0.002 0.000 0.291 104 G HA3 0.458 4.419 3.960 0.002 0.000 0.291 104 G C -1.858 172.630 174.900 -0.687 0.000 1.425 104 G CA -0.608 43.906 45.100 -0.977 0.000 0.787 104 G HN 0.462 nan 8.290 nan 0.000 0.484 105 N N -0.428 117.825 118.700 -0.744 0.000 2.242 105 N HA 0.468 5.209 4.740 0.002 0.000 0.292 105 N C -1.526 173.546 175.510 -0.731 0.000 1.125 105 N CA -0.546 52.100 53.050 -0.672 0.000 0.783 105 N CB 2.965 41.007 38.487 -0.741 0.000 1.558 105 N HN 0.433 nan 8.380 nan 0.000 0.472 106 L N 1.373 122.168 121.223 -0.714 0.000 2.329 106 L HA 0.579 4.920 4.340 0.002 0.000 0.279 106 L C -1.437 175.009 176.870 -0.707 0.000 1.014 106 L CA -0.674 53.836 54.840 -0.549 0.000 0.814 106 L CB 0.771 42.628 42.059 -0.337 0.000 1.257 106 L HN 0.438 nan 8.230 nan 0.000 0.424 107 F N 5.556 125.382 119.950 -0.206 0.000 2.500 107 F HA 0.477 5.005 4.527 0.002 0.000 0.349 107 F C -0.064 175.734 175.800 -0.002 0.000 1.127 107 F CA -0.382 57.580 58.000 -0.064 0.000 0.998 107 F CB 1.358 40.382 39.000 0.040 0.000 1.237 107 F HN 0.171 nan 8.300 nan 0.000 0.439 108 I N 2.184 122.840 120.570 0.143 0.000 2.378 108 I HA 0.260 4.431 4.170 0.002 0.000 0.291 108 I C -0.076 176.132 176.117 0.151 0.000 0.992 108 I CA -0.619 60.758 61.300 0.128 0.000 1.154 108 I CB 1.774 39.827 38.000 0.087 0.000 1.315 108 I HN 0.372 nan 8.210 nan 0.000 0.448 109 S N 4.626 120.411 115.700 0.143 0.000 2.457 109 S HA 0.358 4.829 4.470 0.002 0.000 0.294 109 S C 0.826 175.468 174.600 0.070 0.000 1.201 109 S CA 0.138 58.396 58.200 0.098 0.000 1.112 109 S CB 0.518 63.760 63.200 0.071 0.000 1.018 109 S HN 1.034 nan 8.310 nan 0.000 0.511 110 G N 1.781 110.619 108.800 0.063 0.000 4.320 110 G HA2 0.196 4.157 3.960 0.002 0.000 0.150 110 G HA3 0.196 4.157 3.960 0.002 0.000 0.150 110 G C -0.018 174.910 174.900 0.046 0.000 0.889 110 G CA -0.113 45.014 45.100 0.045 0.000 0.877 110 G HN 0.527 nan 8.290 nan 0.000 0.425 111 E N -1.298 118.941 120.200 0.065 0.000 2.023 111 E HA 0.330 4.681 4.350 0.002 0.000 0.251 111 E C -1.402 175.260 176.600 0.104 0.000 1.800 111 E CA 0.523 56.965 56.400 0.070 0.000 1.160 111 E CB 0.188 29.920 29.700 0.053 0.000 1.460 111 E HN 0.992 nan 8.360 nan 0.000 0.561 112 S N -0.410 115.361 115.700 0.117 0.000 4.664 112 S HA 0.041 4.512 4.470 0.002 0.000 0.041 112 S C -0.617 174.087 174.600 0.175 0.000 0.861 112 S CA 0.128 58.411 58.200 0.139 0.000 0.887 112 S CB -1.378 61.947 63.200 0.208 0.000 0.413 112 S HN 0.537 nan 8.310 nan 0.000 0.799 117 N N 2.646 121.282 118.700 -0.107 0.000 1.960 117 N HA -0.168 4.573 4.740 0.002 0.000 0.299 117 N C 0.097 175.592 175.510 -0.024 0.000 1.267 117 N CA 0.830 53.849 53.050 -0.051 0.000 0.802 117 N CB 0.072 38.528 38.487 -0.052 0.000 1.031 117 N HN 0.284 nan 8.380 nan 0.000 0.490 118 N N 0.139 118.842 118.700 0.006 0.000 2.778 118 N HA -0.154 4.587 4.740 0.002 0.000 0.249 118 N C -0.877 174.625 175.510 -0.014 0.000 1.069 118 N CA 1.065 54.118 53.050 0.005 0.000 0.831 118 N CB -0.435 38.053 38.487 0.002 0.000 1.142 118 N HN 0.560 nan 8.380 nan 0.000 0.573 119 K N 0.503 120.875 120.400 -0.046 0.000 3.109 119 K HA 0.497 4.818 4.320 0.002 0.000 0.214 119 K C 0.005 176.498 176.600 -0.179 0.000 1.196 119 K CA -0.164 56.054 56.287 -0.114 0.000 1.115 119 K CB 0.227 32.607 32.500 -0.200 0.000 1.103 119 K HN 0.378 nan 8.250 nan 0.000 0.467 120 I N 1.735 122.254 120.570 -0.085 0.000 2.579 120 I HA 0.010 4.181 4.170 0.002 0.000 0.248 120 I C -0.708 175.367 176.117 -0.069 0.000 1.449 120 I CA -0.387 60.854 61.300 -0.098 0.000 1.383 120 I CB 0.829 38.717 38.000 -0.186 0.000 1.761 120 I HN 0.086 nan 8.210 nan 0.000 0.389 121 I N 3.917 124.458 120.570 -0.048 0.000 2.440 121 I HA 0.638 4.809 4.170 0.002 0.000 0.294 121 I C -1.058 175.018 176.117 -0.068 0.000 0.995 121 I CA -0.349 60.926 61.300 -0.041 0.000 1.306 121 I CB 1.393 39.379 38.000 -0.023 0.000 1.407 121 I HN 0.346 nan 8.210 nan 0.000 0.501 122 L N 5.330 126.509 121.223 -0.073 0.000 2.334 122 L HA 0.469 4.810 4.340 0.002 0.000 0.273 122 L C 0.331 177.154 176.870 -0.077 0.000 1.013 122 L CA -0.515 54.265 54.840 -0.101 0.000 0.816 122 L CB 1.980 43.936 42.059 -0.172 0.000 1.278 122 L HN 0.719 nan 8.230 nan 0.000 0.431 123 E N 1.408 121.560 120.200 -0.081 0.000 2.651 123 E HA 0.197 4.548 4.350 0.002 0.000 0.208 123 E C -0.904 175.653 176.600 -0.072 0.000 0.997 123 E CA -0.063 56.280 56.400 -0.094 0.000 1.020 123 E CB 0.878 30.544 29.700 -0.057 0.000 1.052 123 E HN 0.416 nan 8.360 nan 0.000 0.465 124 K N 0.482 120.856 120.400 -0.043 0.000 2.422 124 K HA 0.268 4.589 4.320 0.002 0.000 0.251 124 K C -0.214 176.415 176.600 0.048 0.000 0.933 124 K CA -0.621 55.658 56.287 -0.013 0.000 0.798 124 K CB 2.027 34.508 32.500 -0.032 0.000 1.238 124 K HN -0.126 nan 8.250 nan 0.000 0.428 125 D N 1.244 121.683 120.400 0.064 0.000 2.323 125 D HA 0.057 4.698 4.640 0.002 0.000 0.209 125 D C 0.084 176.392 176.300 0.013 0.000 0.973 125 D CA 1.029 55.083 54.000 0.090 0.000 0.874 125 D CB 0.531 41.392 40.800 0.100 0.000 0.930 125 D HN 0.362 nan 8.370 nan 0.000 0.521 126 I N 1.814 122.385 120.570 0.003 0.000 2.448 126 I HA 0.170 4.341 4.170 0.002 0.000 0.281 126 I C -0.777 175.317 176.117 -0.039 0.000 1.027 126 I CA -0.498 60.798 61.300 -0.008 0.000 1.111 126 I CB 2.281 40.300 38.000 0.031 0.000 1.236 126 I HN -0.388 nan 8.210 nan 0.000 0.452 127 V N 4.352 124.207 119.914 -0.099 0.000 2.628 127 V HA 0.401 4.522 4.120 0.002 0.000 0.306 127 V C 0.380 176.380 176.094 -0.156 0.000 1.045 127 V CA -0.581 61.624 62.300 -0.157 0.000 0.905 127 V CB 2.097 33.766 31.823 -0.257 0.000 0.997 127 V HN 0.727 nan 8.190 nan 0.000 0.436 128 T N 1.604 116.078 114.554 -0.133 0.000 2.788 128 T HA 0.299 4.650 4.350 0.002 0.000 0.287 128 T C 0.735 175.378 174.700 -0.096 0.000 1.007 128 T CA 0.235 62.312 62.100 -0.038 0.000 1.005 128 T CB 0.330 69.184 68.868 -0.023 0.000 1.012 128 T HN 0.366 nan 8.240 nan 0.000 0.530 129 F N 0.178 120.120 119.950 -0.014 0.000 2.335 129 F HA 0.128 4.656 4.527 0.002 0.000 0.296 129 F C 2.769 178.537 175.800 -0.053 0.000 1.091 129 F CA 0.847 58.862 58.000 0.025 0.000 1.399 129 F CB -0.367 38.717 39.000 0.140 0.000 1.067 129 F HN 0.651 nan 8.300 nan 0.000 0.520 130 Q N 0.611 120.394 119.800 -0.028 0.000 2.077 130 Q HA -0.306 4.035 4.340 0.002 0.000 0.206 130 Q C 2.227 177.977 176.000 -0.416 0.000 0.989 130 Q CA 2.265 57.675 55.803 -0.654 0.000 0.853 130 Q CB -0.225 28.000 28.738 -0.854 0.000 0.907 130 Q HN 0.544 nan 8.270 nan 0.000 0.418 131 E N -0.016 119.896 120.200 -0.480 0.000 2.072 131 E HA -0.165 4.186 4.350 0.002 0.000 0.190 131 E C 2.055 178.385 176.600 -0.450 0.000 0.982 131 E CA 0.918 56.802 56.400 -0.859 0.000 0.803 131 E CB -0.174 28.789 29.700 -1.229 0.000 0.755 131 E HN 0.531 nan 8.360 nan 0.000 0.453 132 I N 1.143 121.519 120.570 -0.323 0.000 2.202 132 I HA -0.258 3.913 4.170 0.002 0.000 0.242 132 I C 2.283 178.314 176.117 -0.144 0.000 1.091 132 I CA 2.043 63.190 61.300 -0.254 0.000 1.368 132 I CB -0.598 37.245 38.000 -0.263 0.000 1.058 132 I HN 0.271 nan 8.210 nan 0.000 0.410 133 D N 0.491 120.886 120.400 -0.007 0.000 2.078 133 D HA -0.346 4.295 4.640 0.002 0.000 0.193 133 D C 1.984 178.301 176.300 0.029 0.000 0.990 133 D CA 1.631 55.672 54.000 0.068 0.000 0.827 133 D CB -1.078 39.879 40.800 0.263 0.000 0.975 133 D HN 0.429 nan 8.370 nan 0.000 0.451 134 F N 1.216 121.157 119.950 -0.015 0.000 2.091 134 F HA -0.139 4.389 4.527 0.002 0.000 0.299 134 F C 2.431 178.240 175.800 0.015 0.000 1.103 134 F CA 2.227 60.264 58.000 0.061 0.000 1.228 134 F CB 0.002 39.059 39.000 0.094 0.000 0.984 134 F HN 0.003 nan 8.300 nan 0.000 0.477 135 K N 0.376 120.705 120.400 -0.118 0.000 2.002 135 K HA -0.170 4.151 4.320 0.002 0.000 0.209 135 K C 2.214 178.674 176.600 -0.233 0.000 1.048 135 K CA 2.059 58.226 56.287 -0.200 0.000 0.930 135 K CB -0.548 31.880 32.500 -0.119 0.000 0.714 135 K HN 0.363 nan 8.250 nan 0.000 0.438 136 I N 0.802 121.237 120.570 -0.225 0.000 2.127 136 I HA -0.316 3.856 4.170 0.002 0.000 0.241 136 I C 2.510 178.564 176.117 -0.105 0.000 1.075 136 I CA 1.354 62.536 61.300 -0.196 0.000 1.334 136 I CB -0.235 37.585 38.000 -0.300 0.000 1.040 136 I HN 0.153 nan 8.210 nan 0.000 0.405 137 R N 0.523 120.923 120.500 -0.167 0.000 2.117 137 R HA -0.245 4.096 4.340 0.002 0.000 0.243 137 R C 2.333 178.531 176.300 -0.169 0.000 1.143 137 R CA 1.584 57.583 56.100 -0.169 0.000 0.968 137 R CB -0.325 29.818 30.300 -0.262 0.000 0.863 137 R HN 0.310 nan 8.270 nan 0.000 0.444 138 K N -0.136 120.081 120.400 -0.304 0.000 1.991 138 K HA -0.249 4.072 4.320 0.002 0.000 0.212 138 K C 2.006 178.537 176.600 -0.115 0.000 1.049 138 K CA 1.807 57.921 56.287 -0.288 0.000 0.932 138 K CB -0.351 31.879 32.500 -0.450 0.000 0.717 138 K HN 0.111 nan 8.250 nan 0.000 0.441 139 Y N 1.589 121.795 120.300 -0.158 0.000 2.132 139 Y HA -0.230 4.321 4.550 0.002 0.000 0.280 139 Y C 0.758 176.635 175.900 -0.037 0.000 1.193 139 Y CA 1.457 59.510 58.100 -0.079 0.000 1.157 139 Y CB -0.178 38.254 38.460 -0.047 0.000 0.966 139 Y HN -0.011 nan 8.280 nan 0.000 0.511 144 Y N 2.477 122.693 120.300 -0.141 0.000 2.493 144 Y HA 0.351 4.902 4.550 0.002 0.000 0.275 144 Y C 0.012 175.927 175.900 0.025 0.000 1.183 144 Y CA -0.020 58.066 58.100 -0.024 0.000 1.258 144 Y CB 0.238 38.673 38.460 -0.042 0.000 1.108 144 Y HN -0.152 nan 8.280 nan 0.000 0.521 145 K N 1.920 122.355 120.400 0.057 0.000 4.226 145 K HA -0.246 4.075 4.320 0.002 0.000 0.274 145 K C 0.771 177.441 176.600 0.116 0.000 0.782 145 K CA 0.537 56.858 56.287 0.058 0.000 0.692 145 K CB -1.435 31.095 32.500 0.050 0.000 1.843 145 K HN 0.617 nan 8.250 nan 0.000 0.420 146 I N -2.381 118.209 120.570 0.034 0.000 2.834 146 I HA -0.168 4.003 4.170 0.002 0.000 0.177 146 I C 1.181 177.360 176.117 0.103 0.000 1.044 146 I CA -0.120 61.209 61.300 0.049 0.000 1.375 146 I CB -0.761 37.065 38.000 -0.290 0.000 1.213 146 I HN 0.077 nan 8.210 nan 0.000 0.420 153 Y N 1.095 121.358 120.300 -0.062 0.000 2.367 153 Y HA 0.364 4.915 4.550 0.002 0.000 0.342 153 Y C 1.722 177.400 175.900 -0.370 0.000 0.979 153 Y CA -0.675 57.331 58.100 -0.158 0.000 1.161 153 Y CB 2.110 40.526 38.460 -0.073 0.000 1.155 153 Y HN -0.225 nan 8.280 nan 0.000 0.503 154 V N 1.760 121.535 119.914 -0.233 0.000 2.878 154 V HA 0.127 4.248 4.120 0.002 0.000 0.250 154 V C 0.331 176.067 176.094 -0.596 0.000 1.075 154 V CA 1.371 63.476 62.300 -0.324 0.000 1.096 154 V CB 0.094 31.822 31.823 -0.158 0.000 0.724 154 V HN 0.766 nan 8.190 nan 0.000 0.467 155 S N -2.315 113.020 115.700 -0.609 0.000 2.643 155 S HA 0.730 5.201 4.470 0.002 0.000 0.266 155 S C -0.337 174.248 174.600 -0.025 0.000 1.130 155 S CA -0.205 57.713 58.200 -0.471 0.000 0.817 155 S CB 1.415 64.555 63.200 -0.099 0.000 1.107 155 S HN 0.819 nan 8.310 nan 0.000 0.471 156 G N 0.348 109.338 108.800 0.316 0.000 2.428 156 G HA2 0.740 4.701 3.960 0.002 0.000 0.304 156 G HA3 0.740 4.701 3.960 0.002 0.000 0.304 156 G C -2.297 172.764 174.900 0.267 0.000 1.303 156 G CA -0.629 44.640 45.100 0.281 0.000 0.825 156 G HN 0.935 nan 8.290 nan 0.000 0.484 157 R N -0.939 119.690 120.500 0.214 0.000 2.739 157 R HA 0.398 4.740 4.340 0.002 0.000 0.266 157 R C -1.982 174.417 176.300 0.165 0.000 1.044 157 R CA -0.751 55.456 56.100 0.179 0.000 0.885 157 R CB 0.199 30.602 30.300 0.171 0.000 1.260 157 R HN 0.656 nan 8.270 nan 0.000 0.477 158 I N 0.915 121.569 120.570 0.140 0.000 2.437 158 I HA 0.501 4.672 4.170 0.002 0.000 0.298 158 I C 0.337 176.542 176.117 0.148 0.000 0.984 158 I CA -0.448 60.931 61.300 0.133 0.000 1.214 158 I CB 1.851 39.925 38.000 0.124 0.000 1.365 158 I HN 0.903 nan 8.210 nan 0.000 0.469 159 E N 7.080 127.348 120.200 0.113 0.000 2.331 159 E HA 0.429 4.780 4.350 0.002 0.000 0.243 159 E C -0.813 175.812 176.600 0.042 0.000 0.925 159 E CA -0.690 55.755 56.400 0.075 0.000 0.760 159 E CB 0.885 30.544 29.700 -0.069 0.000 1.254 159 E HN 0.449 nan 8.360 nan 0.000 0.419 160 I N 2.328 122.966 120.570 0.113 0.000 2.421 160 I HA 0.357 4.528 4.170 0.002 0.000 0.291 160 I C 1.009 177.053 176.117 -0.122 0.000 1.089 160 I CA -0.558 60.732 61.300 -0.015 0.000 1.354 160 I CB 0.465 38.539 38.000 0.124 0.000 1.413 160 I HN 0.537 nan 8.210 nan 0.000 0.513 161 G N 5.319 113.866 108.800 -0.422 0.000 2.320 161 G HA2 0.453 4.414 3.960 0.002 0.000 0.300 161 G HA3 0.453 4.414 3.960 0.002 0.000 0.300 161 G C 0.396 175.125 174.900 -0.284 0.000 1.126 161 G CA -0.287 44.614 45.100 -0.332 0.000 0.896 161 G HN 0.689 nan 8.290 nan 0.000 0.436 162 T N 0.276 114.772 114.554 -0.098 0.000 2.899 162 T HA 0.313 4.665 4.350 0.002 0.000 0.284 162 T C 1.255 175.953 174.700 -0.003 0.000 1.004 162 T CA -0.808 61.262 62.100 -0.050 0.000 1.043 162 T CB 1.777 70.655 68.868 0.016 0.000 1.013 162 T HN 0.237 nan 8.240 nan 0.000 0.518 163 K N 0.904 121.312 120.400 0.014 0.000 2.280 163 K HA -0.058 4.263 4.320 0.002 0.000 0.202 163 K C 0.604 177.222 176.600 0.030 0.000 1.047 163 K CA 0.985 57.289 56.287 0.029 0.000 0.942 163 K CB -0.563 31.956 32.500 0.031 0.000 0.739 163 K HN 0.866 nan 8.250 nan 0.000 0.457 164 D N -0.172 120.245 120.400 0.028 0.000 3.179 164 D HA 0.199 4.840 4.640 0.002 0.000 0.267 164 D C 0.253 176.570 176.300 0.028 0.000 1.348 164 D CA -0.609 53.407 54.000 0.026 0.000 0.897 164 D CB -0.492 40.323 40.800 0.024 0.000 1.062 164 D HN 0.049 nan 8.370 nan 0.000 0.494 165 G N 0.462 109.284 108.800 0.037 0.000 2.203 165 G HA2 0.085 4.046 3.960 0.002 0.000 0.227 165 G HA3 0.085 4.046 3.960 0.002 0.000 0.227 165 G C 0.346 175.267 174.900 0.035 0.000 0.477 165 G CA 0.476 45.604 45.100 0.046 0.000 1.025 165 G HN 0.940 nan 8.290 nan 0.000 0.388 166 K N 2.311 122.734 120.400 0.037 0.000 3.335 166 K HA 0.542 4.863 4.320 0.002 0.000 0.179 166 K C 0.273 176.879 176.600 0.010 0.000 1.179 166 K CA 0.307 56.594 56.287 0.001 0.000 0.763 166 K CB -0.513 31.990 32.500 0.004 0.000 1.022 166 K HN 1.855 nan 8.250 nan 0.000 0.560 167 H N 0.058 119.141 119.070 0.022 0.000 3.073 167 H HA 0.329 4.886 4.556 0.002 0.000 0.340 167 H C -0.310 175.049 175.328 0.051 0.000 1.054 167 H CA 0.685 56.745 56.048 0.021 0.000 1.372 167 H CB 0.880 30.659 29.762 0.029 0.000 1.314 167 H HN 0.430 nan 8.280 nan 0.000 0.603 168 E N 2.892 123.301 120.200 0.347 0.000 2.195 168 E HA 0.245 4.596 4.350 0.002 0.000 0.271 168 E C -0.519 176.314 176.600 0.388 0.000 0.923 168 E CA -0.917 55.641 56.400 0.262 0.000 0.790 168 E CB 2.072 31.967 29.700 0.325 0.000 1.155 168 E HN 0.701 nan 8.360 nan 0.000 0.402 169 Q N 1.564 121.517 119.800 0.254 0.000 2.306 169 Q HA 0.619 4.960 4.340 0.002 0.000 0.265 169 Q C -0.602 175.485 176.000 0.146 0.000 1.022 169 Q CA -0.688 55.255 55.803 0.234 0.000 0.853 169 Q CB 1.966 30.848 28.738 0.240 0.000 1.327 169 Q HN 0.442 nan 8.270 nan 0.000 0.449 170 I N 1.476 122.135 120.570 0.148 0.000 2.534 170 I HA 0.133 4.304 4.170 0.002 0.000 0.286 170 I C -0.933 175.255 176.117 0.118 0.000 1.094 170 I CA -0.696 60.678 61.300 0.124 0.000 1.055 170 I CB 2.010 40.100 38.000 0.151 0.000 1.225 170 I HN 0.484 nan 8.210 nan 0.000 0.435 171 D N 6.873 127.335 120.400 0.103 0.000 2.344 171 D HA 0.156 4.797 4.640 0.002 0.000 0.253 171 D C 0.959 177.329 176.300 0.116 0.000 1.255 171 D CA 0.132 54.206 54.000 0.122 0.000 0.894 171 D CB 1.274 42.138 40.800 0.108 0.000 1.067 171 D HN 0.530 nan 8.370 nan 0.000 0.492 172 L N 3.269 124.576 121.223 0.140 0.000 2.217 172 L HA -0.051 4.290 4.340 0.002 0.000 0.211 172 L C 0.581 177.425 176.870 -0.044 0.000 1.107 172 L CA 0.689 55.550 54.840 0.034 0.000 0.783 172 L CB -0.049 41.994 42.059 -0.026 0.000 0.919 172 L HN 0.339 nan 8.230 nan 0.000 0.442 173 F N -0.185 119.885 119.950 0.199 0.000 2.359 173 F HA 0.377 4.905 4.527 0.002 0.000 0.370 173 F C -0.239 175.635 175.800 0.123 0.000 1.077 173 F CA -0.813 57.315 58.000 0.213 0.000 1.136 173 F CB 0.756 39.868 39.000 0.188 0.000 1.387 173 F HN -0.153 nan 8.300 nan 0.000 0.468 174 D N 1.197 121.703 120.400 0.177 0.000 2.713 174 D HA 0.759 5.400 4.640 0.002 0.000 0.306 174 D C -1.163 175.167 176.300 0.050 0.000 1.299 174 D CA -0.434 53.635 54.000 0.115 0.000 0.823 174 D CB 1.840 42.694 40.800 0.091 0.000 1.353 174 D HN 0.437 nan 8.370 nan 0.000 0.447 175 S N 0.914 116.631 115.700 0.028 0.000 2.240 175 S HA 0.456 4.927 4.470 0.002 0.000 0.281 175 S C -2.938 171.652 174.600 -0.016 0.000 0.842 175 S CA -0.930 57.263 58.200 -0.012 0.000 0.942 175 S CB 0.483 63.671 63.200 -0.019 0.000 1.241 175 S HN 0.254 nan 8.310 nan 0.000 0.407 176 P HA 0.067 nan 4.420 nan 0.000 0.258 176 P C 0.398 177.678 177.300 -0.033 0.000 1.187 176 P CA 0.108 63.192 63.100 -0.026 0.000 0.767 176 P CB 0.143 31.822 31.700 -0.034 0.000 0.770 177 N N 3.652 122.340 118.700 -0.021 0.000 1.862 177 N HA -0.256 4.485 4.740 0.002 0.000 0.319 177 N C 1.081 176.571 175.510 -0.034 0.000 1.216 177 N CA 1.579 54.616 53.050 -0.022 0.000 0.806 177 N CB 0.241 38.719 38.487 -0.015 0.000 1.023 177 N HN 0.609 nan 8.380 nan 0.000 0.495 178 E N 0.448 120.625 120.200 -0.037 0.000 3.628 178 E HA -0.189 4.162 4.350 0.002 0.000 0.309 178 E C 0.929 177.489 176.600 -0.066 0.000 0.839 178 E CA 1.774 58.145 56.400 -0.047 0.000 1.123 178 E CB -2.447 27.229 29.700 -0.040 0.000 1.568 178 E HN 1.154 nan 8.360 nan 0.000 0.440 179 G N 1.047 109.807 108.800 -0.067 0.000 2.436 179 G HA2 -0.011 3.950 3.960 0.002 0.000 0.329 179 G HA3 -0.011 3.950 3.960 0.002 0.000 0.329 179 G C 1.000 175.824 174.900 -0.128 0.000 0.691 179 G CA 1.678 46.723 45.100 -0.092 0.000 0.707 179 G HN 2.060 nan 8.290 nan 0.000 0.529 180 T N -3.516 110.969 114.554 -0.114 0.000 2.724 180 T HA 0.133 4.484 4.350 0.002 0.000 0.324 180 T C 1.509 176.097 174.700 -0.187 0.000 1.071 180 T CA -0.025 62.012 62.100 -0.105 0.000 1.061 180 T CB 0.965 69.803 68.868 -0.050 0.000 0.990 180 T HN 0.337 nan 8.240 nan 0.000 0.543 181 R N 0.094 120.495 120.500 -0.166 0.000 2.152 181 R HA -0.070 4.271 4.340 0.002 0.000 0.232 181 R C 2.817 178.946 176.300 -0.285 0.000 1.117 181 R CA 1.222 57.025 56.100 -0.496 0.000 0.981 181 R CB -0.506 29.723 30.300 -0.119 0.000 0.870 181 R HN 0.754 nan 8.270 nan 0.000 0.451 182 S N 0.369 116.065 115.700 -0.008 0.000 2.453 182 S HA -0.098 4.373 4.470 0.002 0.000 0.231 182 S C 1.108 175.653 174.600 -0.090 0.000 1.005 182 S CA 1.118 59.307 58.200 -0.019 0.000 0.949 182 S CB 0.037 63.160 63.200 -0.128 0.000 0.774 182 S HN 0.249 nan 8.310 nan 0.000 0.510 183 D N 0.818 121.143 120.400 -0.125 0.000 2.216 183 D HA 0.048 4.689 4.640 0.002 0.000 0.208 183 D C 1.739 177.967 176.300 -0.121 0.000 0.960 183 D CA 0.609 54.544 54.000 -0.108 0.000 0.861 183 D CB -0.226 40.515 40.800 -0.098 0.000 0.985 183 D HN 0.506 nan 8.370 nan 0.000 0.493 184 I N -0.118 120.317 120.570 -0.225 0.000 2.585 184 I HA -0.073 4.098 4.170 0.002 0.000 0.254 184 I C 1.307 177.374 176.117 -0.083 0.000 1.129 184 I CA 0.922 62.099 61.300 -0.206 0.000 1.455 184 I CB -0.231 37.580 38.000 -0.315 0.000 1.111 184 I HN -0.263 nan 8.210 nan 0.000 0.433 185 F N 1.333 121.275 119.950 -0.013 0.000 2.661 185 F HA 0.257 4.785 4.527 0.002 0.000 0.298 185 F C 2.515 178.325 175.800 0.017 0.000 1.137 185 F CA 0.296 58.328 58.000 0.054 0.000 1.454 185 F CB -1.771 37.350 39.000 0.203 0.000 1.103 185 F HN 0.147 nan 8.300 nan 0.000 0.577 186 A N 1.213 124.113 122.820 0.132 0.000 2.024 186 A HA -0.247 4.074 4.320 0.002 0.000 0.220 186 A C 2.282 179.879 177.584 0.023 0.000 1.164 186 A CA 1.710 53.795 52.037 0.080 0.000 0.643 186 A CB -0.826 18.184 19.000 0.016 0.000 0.806 186 A HN 0.525 nan 8.150 nan 0.000 0.451 187 K N -1.784 118.550 120.400 -0.111 0.000 2.519 187 K HA -0.135 4.186 4.320 0.002 0.000 0.196 187 K C 0.202 176.718 176.600 -0.140 0.000 1.041 187 K CA 1.177 57.356 56.287 -0.181 0.000 0.954 187 K CB -0.370 31.951 32.500 -0.299 0.000 0.774 187 K HN 0.498 nan 8.250 nan 0.000 0.480 188 Y N 1.375 121.764 120.300 0.147 0.000 2.625 188 Y HA 0.243 4.794 4.550 0.002 0.000 0.285 188 Y C 1.589 177.563 175.900 0.123 0.000 1.168 188 Y CA -0.766 57.414 58.100 0.134 0.000 1.250 188 Y CB 0.295 38.837 38.460 0.136 0.000 1.130 188 Y HN 0.046 nan 8.280 nan 0.000 0.526 189 K N 0.246 120.770 120.400 0.207 0.000 2.361 189 K HA -0.089 4.232 4.320 0.002 0.000 0.196 189 K C 0.894 177.579 176.600 0.142 0.000 1.039 189 K CA 0.893 57.281 56.287 0.169 0.000 1.001 189 K CB 0.219 32.795 32.500 0.126 0.000 0.795 189 K HN 0.222 nan 8.250 nan 0.000 0.495 190 D N 0.589 121.065 120.400 0.127 0.000 2.340 190 D HA -0.058 4.583 4.640 0.002 0.000 0.220 190 D C -0.164 176.209 176.300 0.122 0.000 1.039 190 D CA 0.216 54.276 54.000 0.101 0.000 0.866 190 D CB -0.169 40.668 40.800 0.061 0.000 0.913 190 D HN 0.261 nan 8.370 nan 0.000 0.523 191 N N 0.440 119.238 118.700 0.165 0.000 2.716 191 N HA -0.283 4.458 4.740 0.002 0.000 0.250 191 N C -0.588 175.034 175.510 0.187 0.000 1.033 191 N CA -0.156 53.003 53.050 0.182 0.000 0.727 191 N CB -0.658 37.939 38.487 0.183 0.000 0.950 191 N HN 0.278 nan 8.380 nan 0.000 0.541 192 R N 1.159 121.780 120.500 0.201 0.000 2.537 192 R HA 0.371 4.712 4.340 0.002 0.000 0.280 192 R C 0.510 177.058 176.300 0.413 0.000 1.058 192 R CA 0.238 56.483 56.100 0.241 0.000 1.057 192 R CB 0.460 30.810 30.300 0.084 0.000 0.973 192 R HN 0.419 nan 8.270 nan 0.000 0.438 193 I N 0.760 121.541 120.570 0.351 0.000 3.145 193 I HA 0.584 4.755 4.170 0.002 0.000 0.313 193 I C -1.064 175.148 176.117 0.159 0.000 1.122 193 I CA -1.282 60.150 61.300 0.220 0.000 0.987 193 I CB 2.288 40.364 38.000 0.127 0.000 1.236 193 I HN 0.462 nan 8.210 nan 0.000 0.453 194 I N 2.114 122.667 120.570 -0.028 0.000 2.569 194 I HA 0.333 4.504 4.170 0.002 0.000 0.290 194 I C -0.936 175.158 176.117 -0.038 0.000 1.088 194 I CA -0.507 60.767 61.300 -0.042 0.000 1.047 194 I CB 2.068 39.961 38.000 -0.179 0.000 1.237 194 I HN 0.627 nan 8.210 nan 0.000 0.421 195 N N 4.882 123.585 118.700 0.005 0.000 2.514 195 N HA 0.237 4.978 4.740 0.002 0.000 0.277 195 N C 0.923 176.424 175.510 -0.015 0.000 1.126 195 N CA -0.350 52.697 53.050 -0.004 0.000 0.978 195 N CB 0.946 39.442 38.487 0.016 0.000 1.106 195 N HN 0.533 nan 8.380 nan 0.000 0.461 196 M N 2.569 122.123 119.600 -0.077 0.000 2.213 196 M HA -0.171 4.310 4.480 0.002 0.000 0.263 196 M C 1.775 178.054 176.300 -0.036 0.000 1.062 196 M CA 1.372 56.588 55.300 -0.139 0.000 1.105 196 M CB -1.055 31.316 32.600 -0.383 0.000 1.385 196 M HN 0.742 nan 8.290 nan 0.000 0.417 197 K N 0.255 120.638 120.400 -0.030 0.000 2.160 197 K HA -0.186 4.135 4.320 0.002 0.000 0.206 197 K C 0.429 177.053 176.600 0.040 0.000 1.047 197 K CA 1.855 58.142 56.287 0.001 0.000 0.930 197 K CB -0.346 32.158 32.500 0.007 0.000 0.720 197 K HN 0.278 nan 8.250 nan 0.000 0.450 198 N N -0.057 118.679 118.700 0.060 0.000 2.453 198 N HA 0.175 4.916 4.740 0.002 0.000 0.270 198 N C -1.719 173.857 175.510 0.109 0.000 1.195 198 N CA -0.418 52.673 53.050 0.069 0.000 0.902 198 N CB 0.342 38.862 38.487 0.055 0.000 1.186 198 N HN 0.191 nan 8.380 nan 0.000 0.510 199 F N -0.240 119.683 119.950 -0.044 0.000 2.493 199 F HA 0.471 4.999 4.527 0.002 0.000 0.329 199 F C 0.928 176.722 175.800 -0.010 0.000 1.126 199 F CA -0.516 57.455 58.000 -0.049 0.000 0.937 199 F CB 1.518 40.458 39.000 -0.100 0.000 1.146 199 F HN -0.088 nan 8.300 nan 0.000 0.442 200 S N 4.011 119.504 115.700 -0.346 0.000 2.783 200 S HA 0.249 4.720 4.470 0.002 0.000 0.205 200 S C -0.156 174.372 174.600 -0.120 0.000 0.910 200 S CA 0.505 58.656 58.200 -0.082 0.000 0.861 200 S CB -0.127 63.130 63.200 0.094 0.000 0.830 200 S HN 0.842 nan 8.310 nan 0.000 0.630 201 H N -0.713 118.064 119.070 -0.488 0.000 2.933 201 H HA 0.503 5.060 4.556 0.002 0.000 0.310 201 H C -1.411 173.770 175.328 -0.246 0.000 1.351 201 H CA -0.990 54.892 56.048 -0.278 0.000 1.137 201 H CB 0.376 30.024 29.762 -0.190 0.000 1.853 201 H HN 0.455 nan 8.280 nan 0.000 0.539 202 F N -0.202 119.583 119.950 -0.275 0.000 2.576 202 F HA 0.661 5.189 4.527 0.002 0.000 0.313 202 F C -1.478 174.254 175.800 -0.114 0.000 1.078 202 F CA -0.924 56.920 58.000 -0.259 0.000 0.921 202 F CB 2.219 41.162 39.000 -0.095 0.000 1.232 202 F HN 0.274 nan 8.300 nan 0.000 0.459 203 D N 3.870 124.209 120.400 -0.101 0.000 2.629 203 D HA 0.435 5.076 4.640 0.002 0.000 0.250 203 D C -0.678 175.483 176.300 -0.232 0.000 1.126 203 D CA -0.049 53.813 54.000 -0.231 0.000 0.852 203 D CB 3.000 43.702 40.800 -0.162 0.000 1.335 203 D HN 0.543 nan 8.370 nan 0.000 0.518 204 I N 2.143 122.548 120.570 -0.276 0.000 2.312 204 I HA 0.203 4.374 4.170 0.002 0.000 0.290 204 I C -0.778 175.180 176.117 -0.265 0.000 1.008 204 I CA -0.753 60.449 61.300 -0.164 0.000 1.226 204 I CB 0.577 38.539 38.000 -0.062 0.000 1.371 204 I HN 0.142 nan 8.210 nan 0.000 0.468 205 Y N 6.795 127.146 120.300 0.085 0.000 2.342 205 Y HA 0.545 5.096 4.550 0.002 0.000 0.338 205 Y C -0.182 175.738 175.900 0.034 0.000 0.965 205 Y CA -0.578 57.571 58.100 0.082 0.000 1.159 205 Y CB 1.148 39.644 38.460 0.059 0.000 1.157 205 Y HN 0.358 nan 8.280 nan 0.000 0.486 206 L N 3.155 124.462 121.223 0.139 0.000 2.322 206 L HA 0.788 5.129 4.340 0.002 0.000 0.281 206 L C -0.012 176.948 176.870 0.149 0.000 1.014 206 L CA -0.762 54.106 54.840 0.046 0.000 0.815 206 L CB 1.741 43.636 42.059 -0.273 0.000 1.247 206 L HN 0.677 nan 8.230 nan 0.000 0.421 207 E N 2.239 122.525 120.200 0.144 0.000 2.185 207 E HA 0.652 5.003 4.350 0.002 0.000 0.261 207 E C -0.326 176.334 176.600 0.101 0.000 0.879 207 E CA -0.470 55.995 56.400 0.109 0.000 0.756 207 E CB 1.518 31.246 29.700 0.045 0.000 1.152 207 E HN 0.601 nan 8.360 nan 0.000 0.416 208 K N 0.000 120.454 120.400 0.090 0.000 2.780 208 K HA 0.000 4.321 4.320 0.002 0.000 0.191 208 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 208 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543