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 1aam_1_A DATA FIRST_RESID 13 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE TTKNYLGIDG IPEFGRCTQE LLFGKGSALI NDKRARTAQT DATA SEQUENCE PGGTGALRVA ADFLAKNTSV KRVWVSNPSW PNHKSVFNSA GLEVREYAYY DATA SEQUENCE DAENHTLDFD ALINSLNEAQ AGDVVLFHGC CHNPTGIDPT LEQWQTLAQL DATA SEQUENCE SVEKGWLPLF DFAYQGFARG LEEDAEGLRA FAAMHKELIV ASSYSKNFGL DATA SEQUENCE YNERVGACTL VAADSETVDR AFSQMKAAID ANYSNPPAHG ASVVATILSN DATA SEQUENCE DALRAIWEQE LTDMRQRIQR MRQLFVNTLQ EKGANRDFSF IIKQNGMFSF DATA SEQUENCE SGLTKEQVLR LREEFGVYAV ASGRVNVAGM TPDNMAPLCE AIVAVL 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.383 176.300 0.138 0.000 1.140 13 M CA 0.000 55.327 55.300 0.044 0.000 0.988 13 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 14 F N 1.004 120.954 119.950 -0.000 0.000 2.479 14 F HA 0.473 5.000 4.527 -0.000 0.000 0.280 14 F C 1.610 177.410 175.800 -0.000 0.000 0.982 14 F CA 1.561 59.561 58.000 -0.000 0.000 1.276 14 F CB -1.380 37.621 39.000 0.000 0.000 1.137 14 F HN 0.471 nan 8.300 nan 0.000 0.660 15 E N 1.864 122.315 120.200 0.417 0.000 2.083 15 E HA -0.308 4.042 4.350 -0.000 0.000 0.233 15 E C -0.118 176.577 176.600 0.160 0.000 0.899 15 E CA 2.000 58.535 56.400 0.225 0.000 0.885 15 E CB -0.941 28.766 29.700 0.011 0.000 0.866 15 E HN 0.572 nan 8.360 nan 0.000 0.569 16 N N -1.601 117.149 118.700 0.084 0.000 2.459 16 N HA 0.458 5.198 4.740 -0.000 0.000 0.288 16 N C -0.917 174.623 175.510 0.050 0.000 1.186 16 N CA 0.063 53.149 53.050 0.060 0.000 0.917 16 N CB 1.042 39.553 38.487 0.040 0.000 1.219 16 N HN 0.387 nan 8.380 nan 0.000 0.525 17 I N 0.453 121.045 120.570 0.038 0.000 6.681 17 I HA -0.257 3.913 4.170 -0.000 0.000 0.126 17 I C -1.290 174.846 176.117 0.032 0.000 1.829 17 I CA 0.595 61.912 61.300 0.028 0.000 2.038 17 I CB -0.679 37.334 38.000 0.021 0.000 3.527 17 I HN 0.492 nan 8.210 nan 0.000 0.169 18 T N 4.487 119.058 114.554 0.029 0.000 2.886 18 T HA 0.894 5.244 4.350 -0.000 0.000 0.292 18 T C 0.088 174.795 174.700 0.011 0.000 1.012 18 T CA 0.237 62.350 62.100 0.022 0.000 0.982 18 T CB 1.270 70.156 68.868 0.029 0.000 1.018 18 T HN 0.830 nan 8.240 nan 0.000 0.451 19 A N 2.809 125.630 122.820 0.003 0.000 2.239 19 A HA 0.934 5.254 4.320 -0.000 0.000 0.303 19 A C 0.984 178.565 177.584 -0.005 0.000 1.114 19 A CA 0.120 52.157 52.037 -0.001 0.000 0.871 19 A CB 0.421 19.418 19.000 -0.005 0.000 1.201 19 A HN 1.345 nan 8.150 nan 0.000 0.506 20 A N -1.039 121.778 122.820 -0.006 0.000 1.948 20 A HA 0.558 4.878 4.320 -0.000 0.000 0.197 20 A C -1.502 176.076 177.584 -0.011 0.000 1.911 20 A CA 0.139 52.171 52.037 -0.008 0.000 1.011 20 A CB -1.504 17.494 19.000 -0.003 0.000 1.119 20 A HN 0.608 nan 8.150 nan 0.000 0.621 21 P HA 0.005 nan 4.420 nan 0.000 0.025 21 P C 0.058 177.350 177.300 -0.014 0.000 0.500 21 P CA 0.900 63.995 63.100 -0.010 0.000 1.034 21 P CB -0.978 30.717 31.700 -0.009 0.000 1.864 22 A N 1.759 124.571 122.820 -0.012 0.000 2.448 22 A HA 0.051 4.371 4.320 -0.000 0.000 0.239 22 A C 0.614 178.189 177.584 -0.015 0.000 1.080 22 A CA -0.238 51.790 52.037 -0.014 0.000 0.779 22 A CB 0.170 19.165 19.000 -0.009 0.000 1.026 22 A HN 0.406 nan 8.150 nan 0.000 0.499 23 D N 1.166 121.555 120.400 -0.019 0.000 2.402 23 D HA 0.167 4.807 4.640 -0.000 0.000 0.268 23 D C -1.484 174.811 176.300 -0.009 0.000 1.294 23 D CA -0.682 53.305 54.000 -0.021 0.000 0.945 23 D CB 0.446 41.231 40.800 -0.025 0.000 1.112 23 D HN 0.251 nan 8.370 nan 0.000 0.517 24 P HA -0.092 nan 4.420 nan 0.000 0.272 24 P C 1.083 178.387 177.300 0.008 0.000 1.542 24 P CA -0.231 62.869 63.100 -0.001 0.000 0.846 24 P CB -0.006 31.690 31.700 -0.005 0.000 1.782 25 I N 0.036 120.614 120.570 0.013 0.000 2.229 25 I HA -0.239 3.931 4.170 -0.000 0.000 0.250 25 I C 2.105 178.235 176.117 0.023 0.000 1.096 25 I CA 1.368 62.679 61.300 0.018 0.000 1.358 25 I CB -0.862 37.148 38.000 0.015 0.000 1.047 25 I HN 0.149 nan 8.210 nan 0.000 0.422 26 L N 0.006 121.247 121.223 0.030 0.000 2.551 26 L HA -0.052 4.288 4.340 -0.000 0.000 0.228 26 L C 2.303 179.203 176.870 0.051 0.000 1.153 26 L CA 0.616 55.483 54.840 0.045 0.000 0.851 26 L CB -0.598 41.480 42.059 0.032 0.000 0.959 26 L HN 0.251 nan 8.230 nan 0.000 0.451 27 G N -0.651 108.169 108.800 0.033 0.000 2.509 27 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.218 27 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.218 27 G C 0.497 175.423 174.900 0.045 0.000 1.124 27 G CA 0.480 45.593 45.100 0.021 0.000 0.776 27 G HN 0.171 nan 8.290 nan 0.000 0.547 28 L N -2.905 118.369 121.223 0.085 0.000 2.572 28 L HA 0.668 5.008 4.340 -0.000 0.000 0.236 28 L C 1.569 178.560 176.870 0.201 0.000 1.190 28 L CA 0.144 55.097 54.840 0.189 0.000 1.206 28 L CB 0.239 42.395 42.059 0.162 0.000 1.619 28 L HN 0.078 nan 8.230 nan 0.000 0.446 29 A N 0.595 123.521 122.820 0.177 0.000 2.274 29 A HA -0.318 4.002 4.320 -0.000 0.000 0.352 29 A C 1.253 178.819 177.584 -0.030 0.000 1.459 29 A CA 1.969 53.977 52.037 -0.049 0.000 1.300 29 A CB -1.415 17.467 19.000 -0.196 0.000 0.758 29 A HN 0.744 nan 8.150 nan 0.000 0.364 30 D N -0.484 119.954 120.400 0.063 0.000 2.458 30 D HA 0.055 4.695 4.640 -0.000 0.000 0.252 30 D C 1.020 177.368 176.300 0.080 0.000 1.221 30 D CA 0.971 55.005 54.000 0.056 0.000 0.985 30 D CB -0.363 40.470 40.800 0.055 0.000 1.050 30 D HN 0.524 nan 8.370 nan 0.000 0.411 31 L N 1.501 122.784 121.223 0.100 0.000 2.416 31 L HA 0.247 4.587 4.340 -0.000 0.000 0.243 31 L C 0.658 177.579 176.870 0.085 0.000 1.373 31 L CA -0.037 54.855 54.840 0.085 0.000 1.227 31 L CB -1.780 40.329 42.059 0.083 0.000 1.428 31 L HN 0.078 nan 8.230 nan 0.000 0.425 32 F N 0.046 119.882 119.950 -0.191 0.000 2.731 32 F HA 0.269 4.796 4.527 -0.000 0.000 0.298 32 F C 2.185 177.848 175.800 -0.228 0.000 1.106 32 F CA 0.028 57.756 58.000 -0.453 0.000 1.329 32 F CB 0.143 38.732 39.000 -0.684 0.000 1.100 32 F HN 0.363 nan 8.300 nan 0.000 0.592 33 R N 1.312 121.710 120.500 -0.170 0.000 2.083 33 R HA -0.025 4.315 4.340 -0.000 0.000 0.237 33 R C 1.848 178.027 176.300 -0.203 0.000 1.137 33 R CA 1.490 57.484 56.100 -0.176 0.000 0.951 33 R CB -0.659 29.605 30.300 -0.059 0.000 0.851 33 R HN 0.453 nan 8.270 nan 0.000 0.434 34 A N 0.278 123.030 122.820 -0.114 0.000 5.324 34 A HA -0.356 3.964 4.320 -0.000 0.000 0.337 34 A C 0.447 178.009 177.584 -0.036 0.000 1.730 34 A CA 2.186 54.197 52.037 -0.042 0.000 0.711 34 A CB -1.663 17.337 19.000 0.000 0.000 1.434 34 A HN 0.609 nan 8.150 nan 0.000 0.400 35 D N 1.955 122.340 120.400 -0.024 0.000 2.889 35 D HA 0.463 5.103 4.640 -0.000 0.000 0.243 35 D C -0.112 176.167 176.300 -0.036 0.000 1.270 35 D CA 0.795 54.784 54.000 -0.018 0.000 0.838 35 D CB -0.249 40.552 40.800 0.002 0.000 1.040 35 D HN 0.624 nan 8.370 nan 0.000 0.480 36 E N -0.930 119.234 120.200 -0.060 0.000 2.320 36 E HA -0.260 4.090 4.350 -0.000 0.000 0.234 36 E C 0.012 176.572 176.600 -0.067 0.000 1.183 36 E CA 0.340 56.700 56.400 -0.065 0.000 0.713 36 E CB -1.005 28.670 29.700 -0.041 0.000 1.226 36 E HN 0.094 nan 8.360 nan 0.000 0.382 37 R N 1.386 121.829 120.500 -0.095 0.000 2.560 37 R HA 0.316 4.656 4.340 -0.000 0.000 0.270 37 R C -0.877 175.368 176.300 -0.091 0.000 1.074 37 R CA -1.901 54.147 56.100 -0.087 0.000 1.140 37 R CB -0.173 30.047 30.300 -0.133 0.000 1.073 37 R HN 0.191 nan 8.270 nan 0.000 0.527 38 P HA 0.145 nan 4.420 nan 0.000 0.261 38 P C 0.534 177.827 177.300 -0.012 0.000 1.352 38 P CA -0.032 63.051 63.100 -0.027 0.000 0.891 38 P CB 0.306 32.006 31.700 -0.000 0.000 1.383 39 G N 1.938 110.719 108.800 -0.032 0.000 2.912 39 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.210 39 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.210 39 G C 1.046 176.017 174.900 0.118 0.000 1.148 39 G CA 1.023 46.137 45.100 0.024 0.000 0.747 39 G HN 0.428 nan 8.290 nan 0.000 0.580 40 K N -2.193 118.266 120.400 0.098 0.000 11.112 40 K HA -0.291 4.029 4.320 -0.000 0.000 0.520 40 K C 0.322 177.018 176.600 0.159 0.000 0.409 40 K CA 2.007 58.359 56.287 0.109 0.000 1.888 40 K CB -1.302 31.250 32.500 0.087 0.000 0.791 40 K HN 0.462 nan 8.250 nan 0.000 1.246 41 I N -0.344 120.355 120.570 0.215 0.000 2.961 41 I HA 0.031 4.201 4.170 -0.000 0.000 0.303 41 I C 0.468 176.619 176.117 0.056 0.000 1.505 41 I CA -0.094 61.290 61.300 0.140 0.000 0.964 41 I CB 1.856 39.854 38.000 -0.004 0.000 1.348 41 I HN 0.550 nan 8.210 nan 0.000 0.508 42 N N 3.321 121.755 118.700 -0.443 0.000 2.463 42 N HA 0.067 4.807 4.740 -0.000 0.000 0.181 42 N C 0.567 175.924 175.510 -0.255 0.000 1.078 42 N CA -0.373 52.217 53.050 -0.767 0.000 0.902 42 N CB -0.134 37.584 38.487 -1.282 0.000 0.970 42 N HN 0.500 nan 8.380 nan 0.000 0.451 43 L N -0.979 120.167 121.223 -0.129 0.000 4.422 43 L HA -0.115 4.225 4.340 -0.000 0.000 0.545 43 L C 0.331 177.202 176.870 0.002 0.000 1.042 43 L CA 0.877 55.688 54.840 -0.048 0.000 0.533 43 L CB -0.875 41.168 42.059 -0.027 0.000 0.674 43 L HN 0.377 nan 8.230 nan 0.000 1.072 44 G N 4.688 113.522 108.800 0.057 0.000 2.980 44 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.255 44 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.255 44 G C -0.089 174.853 174.900 0.070 0.000 1.020 44 G CA -0.126 45.052 45.100 0.131 0.000 1.230 44 G HN 1.474 nan 8.290 nan 0.000 0.580 45 I N -1.097 119.548 120.570 0.126 0.000 4.442 45 I HA 0.409 4.579 4.170 -0.000 0.000 0.331 45 I C 1.861 178.026 176.117 0.081 0.000 1.364 45 I CA 0.246 61.563 61.300 0.027 0.000 1.207 45 I CB 0.148 38.096 38.000 -0.088 0.000 1.298 45 I HN 1.353 nan 8.210 nan 0.000 0.463 46 G N 2.416 111.417 108.800 0.336 0.000 3.815 46 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.223 46 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.223 46 G C 0.573 175.586 174.900 0.188 0.000 1.393 46 G CA 0.829 46.191 45.100 0.436 0.000 1.209 46 G HN 0.265 nan 8.290 nan 0.000 0.635 47 V N 0.706 120.609 119.914 -0.018 0.000 3.376 47 V HA 0.459 4.579 4.120 -0.000 0.000 0.303 47 V C 0.643 176.752 176.094 0.025 0.000 1.100 47 V CA 0.069 62.264 62.300 -0.174 0.000 1.126 47 V CB 1.196 32.639 31.823 -0.632 0.000 1.085 47 V HN 0.488 nan 8.190 nan 0.000 0.480 48 Y N 2.200 122.563 120.300 0.105 0.000 2.376 48 Y HA 0.570 5.120 4.550 -0.000 0.000 0.325 48 Y C 0.070 176.004 175.900 0.057 0.000 1.199 48 Y CA -0.644 57.511 58.100 0.093 0.000 1.206 48 Y CB 1.069 39.662 38.460 0.221 0.000 1.229 48 Y HN 0.518 nan 8.280 nan 0.000 0.480 49 K N 3.899 123.658 120.400 -1.068 0.000 2.565 49 K HA 0.197 4.517 4.320 -0.000 0.000 0.251 49 K C -1.320 174.955 176.600 -0.543 0.000 0.956 49 K CA -0.967 54.996 56.287 -0.539 0.000 0.809 49 K CB 1.407 33.707 32.500 -0.333 0.000 1.267 49 K HN 0.735 nan 8.250 nan 0.000 0.438 50 D N 1.015 121.323 120.400 -0.154 0.000 2.274 50 D HA -0.053 4.587 4.640 -0.000 0.000 0.256 50 D C 0.452 176.729 176.300 -0.039 0.000 1.274 50 D CA 0.038 54.031 54.000 -0.013 0.000 0.998 50 D CB 0.579 41.431 40.800 0.086 0.000 1.139 50 D HN 0.479 nan 8.370 nan 0.000 0.540 51 E N -2.065 118.137 120.200 0.003 0.000 2.511 51 E HA 0.049 4.399 4.350 -0.000 0.000 0.196 51 E C 1.032 177.630 176.600 -0.004 0.000 1.066 51 E CA 0.927 57.326 56.400 -0.001 0.000 0.871 51 E CB -0.511 29.196 29.700 0.011 0.000 0.863 51 E HN 0.588 nan 8.360 nan 0.000 0.520 52 T N -3.259 111.292 114.554 -0.005 0.000 3.040 52 T HA 0.361 4.711 4.350 -0.000 0.000 0.266 52 T C 1.373 176.065 174.700 -0.013 0.000 1.005 52 T CA -0.219 61.880 62.100 -0.002 0.000 0.906 52 T CB 0.491 69.364 68.868 0.008 0.000 1.082 52 T HN 0.243 nan 8.240 nan 0.000 0.531 53 G N 2.925 111.703 108.800 -0.036 0.000 2.333 53 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.296 53 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.296 53 G C -0.356 174.511 174.900 -0.054 0.000 1.059 53 G CA -0.260 44.798 45.100 -0.070 0.000 1.050 53 G HN 0.514 nan 8.290 nan 0.000 0.508 54 K N -0.098 120.281 120.400 -0.035 0.000 2.267 54 K HA 0.660 4.980 4.320 -0.000 0.000 0.246 54 K C -0.291 176.320 176.600 0.017 0.000 0.954 54 K CA -0.657 55.627 56.287 -0.003 0.000 0.824 54 K CB 1.931 34.444 32.500 0.021 0.000 1.167 54 K HN 0.067 nan 8.250 nan 0.000 0.431 55 T N 4.227 118.801 114.554 0.034 0.000 2.963 55 T HA 0.361 4.711 4.350 -0.000 0.000 0.343 55 T C -2.141 172.631 174.700 0.119 0.000 1.146 55 T CA -1.165 60.987 62.100 0.087 0.000 1.016 55 T CB 0.747 69.631 68.868 0.026 0.000 1.046 55 T HN 0.361 nan 8.240 nan 0.000 0.496 56 P HA 0.567 nan 4.420 nan 0.000 0.285 56 P C -0.776 176.615 177.300 0.152 0.000 1.285 56 P CA -0.893 62.285 63.100 0.131 0.000 0.854 56 P CB 0.801 32.567 31.700 0.110 0.000 1.180 57 V N -0.095 119.891 119.914 0.121 0.000 2.284 57 V HA 0.143 4.263 4.120 -0.000 0.000 0.260 57 V C 1.602 177.760 176.094 0.107 0.000 1.084 57 V CA -0.557 61.814 62.300 0.118 0.000 0.894 57 V CB -0.643 31.240 31.823 0.100 0.000 1.119 57 V HN 0.475 nan 8.190 nan 0.000 0.484 58 L N 4.136 125.432 121.223 0.121 0.000 2.199 58 L HA -0.344 3.996 4.340 -0.000 0.000 0.248 58 L C 2.006 178.921 176.870 0.075 0.000 1.116 58 L CA 3.417 58.317 54.840 0.099 0.000 0.843 58 L CB -0.561 41.569 42.059 0.120 0.000 0.961 58 L HN 1.059 nan 8.230 nan 0.000 0.441 59 T N -6.218 108.384 114.554 0.080 0.000 4.049 59 T HA -0.128 4.222 4.350 -0.000 0.000 0.333 59 T C 1.214 175.961 174.700 0.078 0.000 0.813 59 T CA 0.250 62.389 62.100 0.065 0.000 1.290 59 T CB -0.954 67.941 68.868 0.044 0.000 0.886 59 T HN 0.116 nan 8.240 nan 0.000 0.484 60 S N 1.458 117.214 115.700 0.093 0.000 2.378 60 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 60 S C 2.099 176.772 174.600 0.121 0.000 1.052 60 S CA 2.033 60.304 58.200 0.119 0.000 1.084 60 S CB -0.647 62.660 63.200 0.179 0.000 0.950 60 S HN 0.376 nan 8.310 nan 0.000 0.440 61 V N 1.858 121.863 119.914 0.152 0.000 2.222 61 V HA -0.270 3.850 4.120 -0.000 0.000 0.252 61 V C 2.502 178.644 176.094 0.081 0.000 1.060 61 V CA 1.965 64.347 62.300 0.138 0.000 1.027 61 V CB -0.483 31.433 31.823 0.156 0.000 0.644 61 V HN 0.350 nan 8.190 nan 0.000 0.448 62 K N -0.282 120.169 120.400 0.085 0.000 2.155 62 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 62 K C 2.018 178.657 176.600 0.065 0.000 1.052 62 K CA 1.063 57.395 56.287 0.074 0.000 0.948 62 K CB -0.357 32.184 32.500 0.069 0.000 0.728 62 K HN 0.473 nan 8.250 nan 0.000 0.448 63 K N 0.210 120.648 120.400 0.063 0.000 2.288 63 K HA 0.034 4.354 4.320 -0.000 0.000 0.201 63 K C 1.892 178.532 176.600 0.066 0.000 1.048 63 K CA 0.883 57.206 56.287 0.060 0.000 0.956 63 K CB 0.122 32.655 32.500 0.055 0.000 0.746 63 K HN 0.048 nan 8.250 nan 0.000 0.461 64 A N 1.050 123.896 122.820 0.043 0.000 1.984 64 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 64 A C 1.881 179.483 177.584 0.029 0.000 1.173 64 A CA 0.747 52.783 52.037 -0.001 0.000 0.673 64 A CB -0.092 18.855 19.000 -0.088 0.000 0.830 64 A HN 0.237 nan 8.150 nan 0.000 0.453 65 E N -0.571 119.651 120.200 0.036 0.000 2.274 65 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 65 E C 2.047 178.708 176.600 0.101 0.000 0.996 65 E CA 0.939 57.379 56.400 0.067 0.000 0.840 65 E CB -0.021 29.744 29.700 0.107 0.000 0.772 65 E HN 0.736 nan 8.360 nan 0.000 0.491 66 Q N -0.707 119.150 119.800 0.095 0.000 2.079 66 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 66 Q C 1.716 177.768 176.000 0.087 0.000 0.974 66 Q CA 1.490 57.339 55.803 0.077 0.000 0.840 66 Q CB -0.230 28.544 28.738 0.060 0.000 0.898 66 Q HN 0.379 nan 8.270 nan 0.000 0.430 67 Y N 0.585 120.879 120.300 -0.011 0.000 1.993 67 Y HA -0.378 4.172 4.550 -0.000 0.000 0.267 67 Y C 1.651 177.539 175.900 -0.020 0.000 1.155 67 Y CA 2.049 60.137 58.100 -0.020 0.000 1.105 67 Y CB -0.735 37.703 38.460 -0.036 0.000 0.960 67 Y HN 0.166 nan 8.280 nan 0.000 0.486 68 L N 0.261 121.727 121.223 0.406 0.000 1.991 68 L HA -0.326 4.014 4.340 -0.000 0.000 0.221 68 L C 2.699 179.629 176.870 0.100 0.000 1.079 68 L CA 2.081 57.088 54.840 0.278 0.000 0.778 68 L CB -1.495 40.658 42.059 0.156 0.000 0.893 68 L HN 0.502 nan 8.230 nan 0.000 0.437 69 L N -0.958 120.312 121.223 0.078 0.000 2.010 69 L HA -0.313 4.027 4.340 -0.000 0.000 0.219 69 L C 2.601 179.469 176.870 -0.003 0.000 1.077 69 L CA 1.718 56.581 54.840 0.039 0.000 0.773 69 L CB -0.272 41.809 42.059 0.038 0.000 0.892 69 L HN 0.412 nan 8.230 nan 0.000 0.436 70 E N -1.044 119.134 120.200 -0.036 0.000 2.170 70 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 70 E C 1.791 178.321 176.600 -0.117 0.000 0.981 70 E CA 0.878 57.234 56.400 -0.073 0.000 0.830 70 E CB -0.278 29.376 29.700 -0.077 0.000 0.775 70 E HN 0.572 nan 8.360 nan 0.000 0.470 71 N N 0.415 119.002 118.700 -0.188 0.000 2.333 71 N HA -0.051 4.689 4.740 -0.000 0.000 0.178 71 N C 0.090 175.553 175.510 -0.079 0.000 1.018 71 N CA 0.141 53.044 53.050 -0.245 0.000 0.882 71 N CB 0.448 38.511 38.487 -0.707 0.000 0.984 71 N HN 0.056 nan 8.380 nan 0.000 0.434 72 E N 0.005 120.200 120.200 -0.009 0.000 2.324 72 E HA -0.029 4.321 4.350 -0.000 0.000 0.271 72 E C 0.299 176.897 176.600 -0.002 0.000 1.028 72 E CA 0.215 56.629 56.400 0.024 0.000 0.890 72 E CB 1.220 30.946 29.700 0.044 0.000 1.004 72 E HN 0.155 nan 8.360 nan 0.000 0.431 73 T N 0.859 115.412 114.554 -0.002 0.000 3.003 73 T HA 0.056 4.406 4.350 -0.000 0.000 0.261 73 T C 0.155 174.848 174.700 -0.011 0.000 1.003 73 T CA 0.035 62.129 62.100 -0.011 0.000 0.917 73 T CB 0.636 69.495 68.868 -0.015 0.000 1.084 73 T HN 0.307 nan 8.240 nan 0.000 0.522 74 T N 0.746 115.296 114.554 -0.007 0.000 3.032 74 T HA 0.456 4.806 4.350 -0.000 0.000 0.312 74 T C -0.749 173.940 174.700 -0.018 0.000 1.078 74 T CA -0.605 61.485 62.100 -0.016 0.000 1.028 74 T CB 1.785 70.646 68.868 -0.013 0.000 1.091 74 T HN 0.086 nan 8.240 nan 0.000 0.457 75 K N 3.505 123.882 120.400 -0.038 0.000 2.570 75 K HA 0.265 4.585 4.320 -0.000 0.000 0.210 75 K C 0.785 177.324 176.600 -0.102 0.000 1.048 75 K CA -0.318 55.939 56.287 -0.051 0.000 1.167 75 K CB 0.012 32.478 32.500 -0.057 0.000 0.892 75 K HN 0.587 nan 8.250 nan 0.000 0.480 76 N N 0.440 119.089 118.700 -0.086 0.000 2.453 76 N HA -0.077 4.663 4.740 -0.000 0.000 0.253 76 N C -0.636 174.826 175.510 -0.079 0.000 1.252 76 N CA -0.197 52.783 53.050 -0.117 0.000 0.917 76 N CB 0.405 38.864 38.487 -0.047 0.000 1.117 76 N HN -0.045 nan 8.380 nan 0.000 0.442 77 Y N 1.437 121.739 120.300 0.003 0.000 2.987 77 Y HA -0.098 4.452 4.550 -0.000 0.000 0.339 77 Y C 0.903 176.804 175.900 0.002 0.000 1.272 77 Y CA 0.508 58.610 58.100 0.004 0.000 1.562 77 Y CB 0.221 38.683 38.460 0.002 0.000 1.253 77 Y HN 0.319 nan 8.280 nan 0.000 0.604 78 L N 2.902 124.250 121.223 0.209 0.000 2.357 78 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 78 L C 0.992 177.920 176.870 0.097 0.000 1.080 78 L CA -0.555 54.348 54.840 0.106 0.000 0.803 78 L CB 0.874 42.972 42.059 0.065 0.000 1.174 78 L HN 0.840 nan 8.230 nan 0.000 0.443 79 G N 1.938 110.773 108.800 0.058 0.000 2.690 79 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.239 79 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.239 79 G C 0.699 175.612 174.900 0.022 0.000 1.233 79 G CA -0.262 44.859 45.100 0.035 0.000 0.847 79 G HN 0.787 nan 8.290 nan 0.000 0.588 80 I N -0.306 120.260 120.570 -0.006 0.000 2.361 80 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 80 I C 1.968 178.093 176.117 0.013 0.000 1.133 80 I CA 2.028 63.306 61.300 -0.037 0.000 1.413 80 I CB -0.065 37.892 38.000 -0.072 0.000 1.073 80 I HN 0.636 nan 8.210 nan 0.000 0.424 81 D N -0.502 119.937 120.400 0.064 0.000 2.339 81 D HA 0.320 4.960 4.640 -0.000 0.000 0.217 81 D C 1.315 177.684 176.300 0.115 0.000 1.050 81 D CA 0.575 54.653 54.000 0.130 0.000 0.856 81 D CB -0.055 40.847 40.800 0.171 0.000 0.922 81 D HN 0.437 nan 8.370 nan 0.000 0.518 82 G N 1.452 110.288 108.800 0.061 0.000 2.509 82 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.259 82 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.259 82 G C -0.130 174.787 174.900 0.028 0.000 1.169 82 G CA -0.030 45.072 45.100 0.004 0.000 0.953 82 G HN 0.404 nan 8.290 nan 0.000 0.563 83 I N 0.294 120.870 120.570 0.011 0.000 2.488 83 I HA 0.459 4.629 4.170 -0.000 0.000 0.299 83 I C -1.246 174.965 176.117 0.157 0.000 0.984 83 I CA -1.948 59.390 61.300 0.063 0.000 1.250 83 I CB 1.741 39.758 38.000 0.028 0.000 1.389 83 I HN 0.405 nan 8.210 nan 0.000 0.488 84 P HA -0.015 nan 4.420 nan 0.000 0.233 84 P C 0.580 177.905 177.300 0.042 0.000 1.167 84 P CA 1.064 64.207 63.100 0.070 0.000 0.770 84 P CB 0.496 32.216 31.700 0.033 0.000 0.837 85 E N -0.304 119.924 120.200 0.046 0.000 2.099 85 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 85 E C 1.681 178.259 176.600 -0.038 0.000 0.962 85 E CA 0.421 56.815 56.400 -0.009 0.000 0.826 85 E CB -1.506 28.176 29.700 -0.030 0.000 0.788 85 E HN 0.142 nan 8.360 nan 0.000 0.461 86 F N 1.622 121.513 119.950 -0.099 0.000 2.176 86 F HA -0.229 4.298 4.527 -0.000 0.000 0.301 86 F C 1.811 177.583 175.800 -0.047 0.000 1.071 86 F CA 2.068 59.998 58.000 -0.117 0.000 1.289 86 F CB -0.519 38.414 39.000 -0.111 0.000 1.028 86 F HN 0.052 nan 8.300 nan 0.000 0.494 87 G N 0.442 109.110 108.800 -0.221 0.000 2.439 87 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.212 87 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.212 87 G C 1.603 176.386 174.900 -0.194 0.000 1.199 87 G CA 0.479 45.442 45.100 -0.229 0.000 0.807 87 G HN 0.501 nan 8.290 nan 0.000 0.537 88 R N 0.179 120.612 120.500 -0.112 0.000 2.170 88 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 88 R C 2.259 178.498 176.300 -0.102 0.000 1.145 88 R CA 2.213 58.265 56.100 -0.080 0.000 0.984 88 R CB -1.092 29.177 30.300 -0.051 0.000 0.869 88 R HN 0.491 nan 8.270 nan 0.000 0.455 89 C N -3.203 116.003 119.300 -0.157 0.000 2.820 89 C HA 0.338 4.798 4.460 -0.000 0.000 0.323 89 C C 2.491 177.363 174.990 -0.196 0.000 1.279 89 C CA 0.110 59.036 59.018 -0.154 0.000 1.790 89 C CB -0.050 27.599 27.740 -0.152 0.000 2.328 89 C HN 0.469 nan 8.230 nan 0.000 0.579 90 T N 1.304 115.671 114.554 -0.312 0.000 2.622 90 T HA -0.253 4.097 4.350 -0.000 0.000 0.266 90 T C 1.933 176.461 174.700 -0.286 0.000 1.047 90 T CA 2.636 64.536 62.100 -0.333 0.000 1.159 90 T CB -0.460 68.047 68.868 -0.603 0.000 0.863 90 T HN 0.676 nan 8.240 nan 0.000 0.422 91 Q N 1.175 120.818 119.800 -0.261 0.000 2.028 91 Q HA -0.219 4.121 4.340 -0.000 0.000 0.213 91 Q C 1.972 177.836 176.000 -0.226 0.000 1.017 91 Q CA 2.691 58.368 55.803 -0.210 0.000 0.875 91 Q CB -0.318 28.379 28.738 -0.068 0.000 0.962 91 Q HN 0.828 nan 8.270 nan 0.000 0.413 92 E N -0.786 119.345 120.200 -0.115 0.000 2.516 92 E HA -0.108 4.242 4.350 -0.000 0.000 0.199 92 E C 1.772 178.317 176.600 -0.092 0.000 1.069 92 E CA 0.489 56.854 56.400 -0.059 0.000 0.876 92 E CB -0.116 29.572 29.700 -0.021 0.000 0.843 92 E HN 0.388 nan 8.360 nan 0.000 0.530 93 L N 0.462 121.592 121.223 -0.155 0.000 2.102 93 L HA -0.003 4.337 4.340 -0.000 0.000 0.202 93 L C 2.253 179.028 176.870 -0.158 0.000 1.076 93 L CA 0.648 55.419 54.840 -0.115 0.000 0.761 93 L CB -0.060 41.945 42.059 -0.090 0.000 0.921 93 L HN 0.159 nan 8.230 nan 0.000 0.444 94 L N -1.113 119.909 121.223 -0.334 0.000 1.963 94 L HA -0.266 4.074 4.340 -0.000 0.000 0.220 94 L C 1.824 178.521 176.870 -0.288 0.000 1.076 94 L CA 2.202 56.785 54.840 -0.429 0.000 0.772 94 L CB -0.434 40.823 42.059 -1.337 0.000 0.892 94 L HN 0.388 nan 8.230 nan 0.000 0.435 95 F N -3.287 116.694 119.950 0.052 0.000 2.495 95 F HA 0.410 4.937 4.527 -0.000 0.000 0.326 95 F C 1.388 177.191 175.800 0.005 0.000 0.815 95 F CA -0.389 57.615 58.000 0.006 0.000 1.045 95 F CB -1.412 37.567 39.000 -0.035 0.000 0.946 95 F HN -0.128 nan 8.300 nan 0.000 0.683 96 G N 1.101 110.139 108.800 0.396 0.000 2.714 96 G HA2 0.318 4.278 3.960 -0.000 0.000 0.278 96 G HA3 0.318 4.278 3.960 -0.000 0.000 0.278 96 G C 0.165 175.130 174.900 0.108 0.000 1.288 96 G CA 0.981 46.226 45.100 0.243 0.000 1.027 96 G HN 0.611 nan 8.290 nan 0.000 0.607 97 K N -3.504 116.942 120.400 0.077 0.000 2.541 97 K HA 0.209 4.529 4.320 -0.000 0.000 0.306 97 K C 1.511 178.131 176.600 0.035 0.000 2.388 97 K CA 0.347 56.660 56.287 0.043 0.000 1.243 97 K CB -0.725 31.798 32.500 0.039 0.000 3.265 97 K HN 0.604 nan 8.250 nan 0.000 0.786 98 G N 0.625 109.444 108.800 0.032 0.000 3.062 98 G HA2 0.154 4.114 3.960 -0.000 0.000 0.228 98 G HA3 0.154 4.114 3.960 -0.000 0.000 0.228 98 G C -0.269 174.647 174.900 0.027 0.000 1.094 98 G CA 0.095 45.209 45.100 0.023 0.000 0.782 98 G HN 0.235 nan 8.290 nan 0.000 0.541 99 S N 0.947 116.670 115.700 0.038 0.000 2.626 99 S HA 0.270 4.740 4.470 -0.000 0.000 0.303 99 S C 1.904 176.523 174.600 0.031 0.000 1.256 99 S CA 0.293 58.517 58.200 0.039 0.000 1.069 99 S CB 0.705 63.945 63.200 0.067 0.000 0.807 99 S HN 0.573 nan 8.310 nan 0.000 0.500 100 A N 5.804 128.629 122.820 0.009 0.000 2.148 100 A HA -0.117 4.203 4.320 -0.000 0.000 0.222 100 A C 1.915 179.487 177.584 -0.021 0.000 1.161 100 A CA 1.245 53.279 52.037 -0.005 0.000 0.662 100 A CB -0.519 18.474 19.000 -0.012 0.000 0.799 100 A HN 0.858 nan 8.150 nan 0.000 0.466 101 L N -0.774 120.420 121.223 -0.048 0.000 2.141 101 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 101 L C 2.413 179.270 176.870 -0.022 0.000 1.094 101 L CA 1.210 55.993 54.840 -0.095 0.000 0.763 101 L CB -0.864 41.024 42.059 -0.285 0.000 0.908 101 L HN 0.432 nan 8.230 nan 0.000 0.437 102 I N 0.036 120.627 120.570 0.035 0.000 2.286 102 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 102 I C 1.947 178.077 176.117 0.022 0.000 1.104 102 I CA 1.228 62.565 61.300 0.061 0.000 1.397 102 I CB -0.356 37.695 38.000 0.086 0.000 1.072 102 I HN 0.350 nan 8.210 nan 0.000 0.417 103 N N 0.275 118.983 118.700 0.013 0.000 2.373 103 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 103 N C 1.184 176.692 175.510 -0.004 0.000 1.082 103 N CA 0.616 53.668 53.050 0.004 0.000 0.885 103 N CB 0.096 38.586 38.487 0.005 0.000 0.977 103 N HN 0.264 nan 8.380 nan 0.000 0.462 104 D N 0.872 121.267 120.400 -0.009 0.000 2.213 104 D HA 0.018 4.658 4.640 -0.000 0.000 0.205 104 D C 0.199 176.492 176.300 -0.012 0.000 0.961 104 D CA 0.604 54.596 54.000 -0.013 0.000 0.853 104 D CB 0.332 41.120 40.800 -0.020 0.000 0.967 104 D HN 0.109 nan 8.370 nan 0.000 0.496 105 K N -0.731 119.661 120.400 -0.014 0.000 3.218 105 K HA -0.208 4.112 4.320 -0.000 0.000 0.276 105 K C 0.897 177.484 176.600 -0.023 0.000 1.173 105 K CA 0.434 56.710 56.287 -0.018 0.000 0.812 105 K CB -1.486 31.000 32.500 -0.023 0.000 1.275 105 K HN 0.042 nan 8.250 nan 0.000 0.504 106 R N 0.752 121.239 120.500 -0.021 0.000 2.276 106 R HA 0.136 4.476 4.340 -0.000 0.000 0.203 106 R C 0.209 176.501 176.300 -0.014 0.000 1.017 106 R CA 1.022 57.112 56.100 -0.017 0.000 1.010 106 R CB 0.347 30.632 30.300 -0.025 0.000 0.900 106 R HN 0.344 nan 8.270 nan 0.000 0.469 107 A N 0.846 123.657 122.820 -0.015 0.000 2.318 107 A HA 0.627 4.947 4.320 -0.000 0.000 0.324 107 A C -0.991 176.567 177.584 -0.042 0.000 1.170 107 A CA -0.631 51.416 52.037 0.016 0.000 0.810 107 A CB 1.169 20.226 19.000 0.095 0.000 1.198 107 A HN 0.185 nan 8.150 nan 0.000 0.484 108 R N 1.208 121.643 120.500 -0.108 0.000 2.510 108 R HA 0.501 4.841 4.340 -0.000 0.000 0.294 108 R C -0.760 175.322 176.300 -0.364 0.000 1.056 108 R CA -0.095 55.771 56.100 -0.390 0.000 0.918 108 R CB 1.465 31.328 30.300 -0.728 0.000 1.187 108 R HN 0.803 nan 8.270 nan 0.000 0.437 109 T N 0.556 114.990 114.554 -0.201 0.000 2.875 109 T HA 0.827 5.177 4.350 -0.000 0.000 0.284 109 T C -0.143 174.743 174.700 0.309 0.000 0.995 109 T CA -0.839 61.321 62.100 0.099 0.000 1.060 109 T CB 1.909 70.796 68.868 0.032 0.000 0.967 109 T HN 0.503 nan 8.240 nan 0.000 0.476 110 A N 2.502 125.571 122.820 0.415 0.000 2.356 110 A HA 0.583 4.903 4.320 -0.000 0.000 0.310 110 A C -0.140 177.656 177.584 0.352 0.000 1.075 110 A CA -0.862 51.403 52.037 0.380 0.000 0.746 110 A CB 1.420 20.578 19.000 0.265 0.000 1.221 110 A HN 0.654 nan 8.150 nan 0.000 0.443 111 Q N 1.577 121.530 119.800 0.255 0.000 2.307 111 Q HA 0.278 4.618 4.340 -0.000 0.000 0.261 111 Q C -0.708 175.308 176.000 0.026 0.000 1.051 111 Q CA 0.732 56.532 55.803 -0.004 0.000 0.911 111 Q CB 0.473 29.019 28.738 -0.320 0.000 1.227 111 Q HN 0.675 nan 8.270 nan 0.000 0.418 112 T N 6.292 120.863 114.554 0.029 0.000 2.841 112 T HA 0.413 4.763 4.350 -0.000 0.000 0.283 112 T C -2.493 172.152 174.700 -0.092 0.000 1.000 112 T CA -1.606 60.502 62.100 0.013 0.000 0.977 112 T CB 1.404 70.314 68.868 0.070 0.000 0.979 112 T HN 0.364 nan 8.240 nan 0.000 0.446 113 P HA 0.203 nan 4.420 nan 0.000 0.245 113 P C 0.752 177.972 177.300 -0.132 0.000 1.670 113 P CA 0.501 63.469 63.100 -0.220 0.000 1.146 113 P CB -0.520 30.950 31.700 -0.384 0.000 1.954 114 G N 0.948 109.710 108.800 -0.064 0.000 2.284 114 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.201 114 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.201 114 G C 0.890 175.781 174.900 -0.016 0.000 0.998 114 G CA 0.141 45.223 45.100 -0.029 0.000 0.651 114 G HN 0.682 nan 8.290 nan 0.000 0.489 115 G N -1.067 107.739 108.800 0.010 0.000 2.347 115 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.247 115 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.247 115 G C 1.626 176.553 174.900 0.045 0.000 1.037 115 G CA 2.398 47.509 45.100 0.018 0.000 0.622 115 G HN 1.965 nan 8.290 nan 0.000 0.521 116 T N -0.159 114.420 114.554 0.042 0.000 2.983 116 T HA 0.325 4.675 4.350 -0.000 0.000 0.250 116 T C 2.196 176.948 174.700 0.086 0.000 1.037 116 T CA 1.733 63.914 62.100 0.136 0.000 1.142 116 T CB -0.401 68.562 68.868 0.158 0.000 0.876 116 T HN 1.112 nan 8.240 nan 0.000 0.455 117 G N -0.087 108.728 108.800 0.025 0.000 3.262 117 G HA2 0.489 4.449 3.960 -0.000 0.000 0.228 117 G HA3 0.489 4.449 3.960 -0.000 0.000 0.228 117 G C 0.769 175.673 174.900 0.006 0.000 1.197 117 G CA 0.425 45.511 45.100 -0.024 0.000 0.819 117 G HN 0.648 nan 8.290 nan 0.000 0.531 118 A N -0.392 122.456 122.820 0.046 0.000 2.630 118 A HA 0.544 4.864 4.320 -0.000 0.000 0.287 118 A C 1.099 178.742 177.584 0.098 0.000 1.040 118 A CA -0.187 51.895 52.037 0.076 0.000 0.971 118 A CB 0.179 19.235 19.000 0.093 0.000 1.241 118 A HN 0.264 nan 8.150 nan 0.000 0.558 119 L N -1.626 119.641 121.223 0.073 0.000 2.749 119 L HA 0.311 4.651 4.340 -0.000 0.000 0.242 119 L C 2.177 178.951 176.870 -0.160 0.000 1.103 119 L CA 0.310 55.178 54.840 0.048 0.000 0.906 119 L CB 0.230 42.394 42.059 0.174 0.000 1.228 119 L HN 0.505 nan 8.230 nan 0.000 0.517 120 R N -0.715 119.720 120.500 -0.109 0.000 2.206 120 R HA 0.021 4.361 4.340 -0.000 0.000 0.198 120 R C 2.000 178.293 176.300 -0.012 0.000 0.986 120 R CA 0.376 56.388 56.100 -0.146 0.000 1.029 120 R CB 0.464 30.707 30.300 -0.095 0.000 0.966 120 R HN 0.039 nan 8.270 nan 0.000 0.487 121 V N 1.295 121.236 119.914 0.044 0.000 2.392 121 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 121 V C 2.342 178.558 176.094 0.204 0.000 1.059 121 V CA 2.149 64.502 62.300 0.088 0.000 1.051 121 V CB -0.382 31.481 31.823 0.067 0.000 0.658 121 V HN 0.498 nan 8.190 nan 0.000 0.455 122 A N -0.712 122.234 122.820 0.210 0.000 1.930 122 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 122 A C 2.337 180.085 177.584 0.273 0.000 1.175 122 A CA 1.884 54.147 52.037 0.376 0.000 0.627 122 A CB -0.605 18.555 19.000 0.267 0.000 0.815 122 A HN 0.580 nan 8.150 nan 0.000 0.443 123 A N 1.022 123.900 122.820 0.097 0.000 1.821 123 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 123 A C 1.661 179.255 177.584 0.017 0.000 1.214 123 A CA 1.577 53.631 52.037 0.029 0.000 0.608 123 A CB -0.783 18.166 19.000 -0.085 0.000 0.862 123 A HN 0.532 nan 8.150 nan 0.000 0.448 124 D N -0.441 119.981 120.400 0.037 0.000 2.309 124 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 124 D C 1.485 177.822 176.300 0.063 0.000 0.968 124 D CA 1.452 55.473 54.000 0.035 0.000 0.882 124 D CB -0.334 40.485 40.800 0.032 0.000 0.918 124 D HN 0.636 nan 8.370 nan 0.000 0.503 125 F N 0.796 120.736 119.950 -0.018 0.000 2.530 125 F HA 0.166 4.693 4.527 -0.000 0.000 0.292 125 F C 1.710 177.509 175.800 -0.001 0.000 1.109 125 F CA -0.070 57.914 58.000 -0.027 0.000 1.450 125 F CB -0.125 38.839 39.000 -0.060 0.000 1.114 125 F HN -0.124 nan 8.300 nan 0.000 0.560 126 L N 0.250 120.999 121.223 -0.791 0.000 2.590 126 L HA 0.510 4.850 4.340 -0.000 0.000 0.227 126 L C 2.106 178.801 176.870 -0.291 0.000 1.099 126 L CA 1.107 55.498 54.840 -0.748 0.000 0.872 126 L CB -0.547 41.078 42.059 -0.723 0.000 1.088 126 L HN 0.097 nan 8.230 nan 0.000 0.479 127 A N 0.716 123.433 122.820 -0.171 0.000 1.841 127 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 127 A C 1.289 178.828 177.584 -0.074 0.000 1.195 127 A CA 1.589 53.579 52.037 -0.078 0.000 0.611 127 A CB -0.444 18.535 19.000 -0.035 0.000 0.835 127 A HN 0.514 nan 8.150 nan 0.000 0.443 128 K N -1.856 118.502 120.400 -0.071 0.000 2.109 128 K HA 0.510 4.830 4.320 -0.000 0.000 0.243 128 K C 0.321 176.884 176.600 -0.062 0.000 1.006 128 K CA 0.227 56.488 56.287 -0.043 0.000 0.917 128 K CB 0.780 33.273 32.500 -0.012 0.000 1.081 128 K HN 0.374 nan 8.250 nan 0.000 0.468 129 N N -1.645 117.041 118.700 -0.023 0.000 1.710 129 N HA -0.216 4.524 4.740 -0.000 0.000 0.213 129 N C -1.143 174.352 175.510 -0.026 0.000 1.023 129 N CA 2.251 55.298 53.050 -0.005 0.000 4.075 129 N CB -1.410 37.091 38.487 0.023 0.000 0.686 129 N HN 0.831 nan 8.380 nan 0.000 0.276 130 T N -0.069 114.432 114.554 -0.088 0.000 2.895 130 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 130 T C 0.454 175.120 174.700 -0.056 0.000 1.014 130 T CA -0.043 62.007 62.100 -0.083 0.000 1.037 130 T CB 1.565 70.341 68.868 -0.153 0.000 1.006 130 T HN 0.439 nan 8.240 nan 0.000 0.468 131 S N 0.702 116.389 115.700 -0.022 0.000 2.930 131 S HA 0.265 4.735 4.470 -0.000 0.000 0.257 131 S C 0.178 174.779 174.600 0.002 0.000 1.208 131 S CA -0.698 57.501 58.200 -0.002 0.000 1.233 131 S CB -1.021 62.190 63.200 0.017 0.000 0.900 131 S HN 0.448 nan 8.310 nan 0.000 0.472 132 V N 1.980 121.884 119.914 -0.017 0.000 2.435 132 V HA 0.487 4.607 4.120 -0.000 0.000 0.290 132 V C 0.774 176.863 176.094 -0.008 0.000 1.030 132 V CA -0.732 61.563 62.300 -0.009 0.000 0.881 132 V CB 1.508 33.320 31.823 -0.018 0.000 0.983 132 V HN 0.701 nan 8.190 nan 0.000 0.445 133 K N 3.107 123.507 120.400 0.001 0.000 2.550 133 K HA 0.401 4.721 4.320 -0.000 0.000 0.205 133 K C 0.716 177.303 176.600 -0.022 0.000 1.429 133 K CA -0.537 55.746 56.287 -0.006 0.000 0.997 133 K CB 0.836 33.335 32.500 -0.001 0.000 1.328 133 K HN 0.440 nan 8.250 nan 0.000 0.546 134 R N 0.938 121.424 120.500 -0.023 0.000 2.807 134 R HA 0.496 4.836 4.340 -0.000 0.000 0.276 134 R C -1.992 174.266 176.300 -0.071 0.000 0.979 134 R CA -0.776 55.277 56.100 -0.078 0.000 0.928 134 R CB 2.597 32.836 30.300 -0.102 0.000 1.191 134 R HN 0.036 nan 8.270 nan 0.000 0.471 135 V N 4.746 124.555 119.914 -0.175 0.000 2.409 135 V HA 0.499 4.619 4.120 -0.000 0.000 0.290 135 V C -1.478 174.448 176.094 -0.280 0.000 1.017 135 V CA -0.683 61.475 62.300 -0.237 0.000 0.841 135 V CB 0.896 32.462 31.823 -0.429 0.000 1.003 135 V HN 0.812 nan 8.190 nan 0.000 0.426 136 W N 5.100 126.255 121.300 -0.242 0.000 2.356 136 W HA 0.405 5.065 4.660 -0.000 0.000 0.311 136 W C 0.967 177.415 176.519 -0.118 0.000 1.328 136 W CA 0.072 57.346 57.345 -0.118 0.000 1.251 136 W CB 1.778 31.159 29.460 -0.132 0.000 1.280 136 W HN 0.461 nan 8.180 nan 0.000 0.524 137 V N 2.940 122.778 119.914 -0.128 0.000 2.278 137 V HA 0.023 4.143 4.120 -0.000 0.000 0.238 137 V C 0.693 176.352 176.094 -0.724 0.000 1.039 137 V CA 1.678 63.698 62.300 -0.466 0.000 1.017 137 V CB -0.058 31.512 31.823 -0.422 0.000 0.657 137 V HN 0.658 nan 8.190 nan 0.000 0.462 138 S N -0.051 114.905 115.700 -1.240 0.000 2.784 138 S HA -0.056 4.414 4.470 -0.000 0.000 0.845 138 S C -1.198 173.218 174.600 -0.307 0.000 0.844 138 S CA -0.281 57.496 58.200 -0.705 0.000 1.513 138 S CB -0.653 62.426 63.200 -0.201 0.000 1.089 138 S HN 0.630 nan 8.310 nan 0.000 0.222 139 N N 3.462 122.108 118.700 -0.090 0.000 2.519 139 N HA 0.509 5.249 4.740 -0.000 0.000 0.291 139 N C -3.175 172.349 175.510 0.023 0.000 1.107 139 N CA -1.271 51.757 53.050 -0.036 0.000 0.904 139 N CB 2.093 40.561 38.487 -0.032 0.000 1.500 139 N HN 0.374 nan 8.380 nan 0.000 0.510 140 P HA 0.044 nan 4.420 nan 0.000 0.267 140 P C -0.400 176.890 177.300 -0.015 0.000 1.200 140 P CA 0.139 63.196 63.100 -0.071 0.000 0.772 140 P CB 0.622 32.184 31.700 -0.229 0.000 0.855 141 S N 2.075 117.775 115.700 0.001 0.000 2.689 141 S HA 0.567 5.037 4.470 -0.000 0.000 0.306 141 S C -1.450 173.230 174.600 0.133 0.000 1.104 141 S CA -0.901 57.319 58.200 0.034 0.000 0.973 141 S CB 0.764 63.967 63.200 0.004 0.000 1.121 141 S HN 0.466 nan 8.310 nan 0.000 0.523 142 W N 3.113 124.474 121.300 0.102 0.000 2.387 142 W HA 0.528 5.188 4.660 -0.000 0.000 0.310 142 W C -2.749 173.781 176.519 0.018 0.000 1.181 142 W CA -2.546 54.799 57.345 -0.000 0.000 1.333 142 W CB 0.770 30.186 29.460 -0.072 0.000 1.286 142 W HN 0.549 nan 8.180 nan 0.000 0.455 143 P HA -0.109 nan 4.420 nan 0.000 0.252 143 P C 0.636 177.618 177.300 -0.529 0.000 1.265 143 P CA 1.093 63.990 63.100 -0.339 0.000 0.775 143 P CB 0.018 31.619 31.700 -0.165 0.000 1.128 144 N N -0.840 117.167 118.700 -1.156 0.000 2.230 144 N HA -0.005 4.735 4.740 -0.000 0.000 0.202 144 N C 0.640 175.644 175.510 -0.844 0.000 1.119 144 N CA 0.087 52.520 53.050 -1.029 0.000 0.851 144 N CB 0.052 37.862 38.487 -1.128 0.000 0.990 144 N HN 0.299 nan 8.380 nan 0.000 0.497 145 H N -1.011 117.679 119.070 -0.634 0.000 2.586 145 H HA 0.209 4.765 4.556 -0.000 0.000 0.273 145 H C 1.565 176.973 175.328 0.134 0.000 0.997 145 H CA -0.054 55.972 56.048 -0.035 0.000 1.177 145 H CB 0.922 30.677 29.762 -0.012 0.000 1.471 145 H HN 0.009 nan 8.280 nan 0.000 0.538 146 K N 0.021 120.465 120.400 0.074 0.000 2.214 146 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 146 K C 1.892 178.531 176.600 0.065 0.000 1.049 146 K CA 0.653 56.950 56.287 0.016 0.000 0.978 146 K CB 0.546 33.009 32.500 -0.062 0.000 0.842 146 K HN 0.120 nan 8.250 nan 0.000 0.474 147 S N 1.523 117.225 115.700 0.002 0.000 2.344 147 S HA -0.141 4.329 4.470 -0.000 0.000 0.217 147 S C 2.045 176.637 174.600 -0.014 0.000 1.033 147 S CA 1.714 59.897 58.200 -0.029 0.000 1.017 147 S CB -0.817 62.326 63.200 -0.095 0.000 0.941 147 S HN 0.277 nan 8.310 nan 0.000 0.430 148 V N -0.935 118.950 119.914 -0.049 0.000 3.241 148 V HA 0.044 4.164 4.120 -0.000 0.000 0.269 148 V C 1.562 177.521 176.094 -0.225 0.000 1.151 148 V CA 1.312 63.529 62.300 -0.139 0.000 1.158 148 V CB -1.290 30.413 31.823 -0.200 0.000 0.764 148 V HN 0.303 nan 8.190 nan 0.000 0.508 149 F N 2.455 122.391 119.950 -0.024 0.000 2.317 149 F HA 0.165 4.692 4.527 -0.000 0.000 0.293 149 F C 2.292 178.072 175.800 -0.034 0.000 1.085 149 F CA 1.183 59.169 58.000 -0.023 0.000 1.390 149 F CB -0.278 38.699 39.000 -0.039 0.000 1.077 149 F HN 0.325 nan 8.300 nan 0.000 0.517 150 N N -0.962 117.805 118.700 0.112 0.000 2.362 150 N HA -0.017 4.723 4.740 -0.000 0.000 0.204 150 N C 1.302 176.819 175.510 0.012 0.000 1.166 150 N CA 0.361 53.438 53.050 0.044 0.000 0.831 150 N CB 0.179 38.675 38.487 0.015 0.000 1.008 150 N HN 0.073 nan 8.380 nan 0.000 0.472 151 S N 0.185 115.883 115.700 -0.003 0.000 2.453 151 S HA 0.147 4.617 4.470 -0.000 0.000 0.231 151 S C 0.767 175.358 174.600 -0.016 0.000 1.005 151 S CA 0.496 58.681 58.200 -0.024 0.000 0.949 151 S CB 0.010 63.181 63.200 -0.048 0.000 0.774 151 S HN 0.627 nan 8.310 nan 0.000 0.510 152 A N -0.266 122.550 122.820 -0.007 0.000 3.158 152 A HA 0.607 4.926 4.320 -0.000 0.000 0.302 152 A C 0.608 178.197 177.584 0.008 0.000 1.162 152 A CA 0.002 52.038 52.037 -0.002 0.000 0.824 152 A CB -0.270 18.729 19.000 -0.002 0.000 1.322 152 A HN 0.763 nan 8.150 nan 0.000 0.510 153 G N 1.353 110.157 108.800 0.008 0.000 2.552 153 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.267 153 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.267 153 G C 0.288 175.199 174.900 0.018 0.000 1.174 153 G CA -0.341 44.763 45.100 0.007 0.000 0.955 153 G HN 1.669 nan 8.290 nan 0.000 0.546 154 L N -0.468 120.766 121.223 0.018 0.000 2.729 154 L HA -0.144 4.196 4.340 -0.000 0.000 0.444 154 L C 0.302 177.171 176.870 -0.001 0.000 1.132 154 L CA 1.762 56.613 54.840 0.020 0.000 1.036 154 L CB -0.350 41.761 42.059 0.087 0.000 0.170 154 L HN 1.008 nan 8.230 nan 0.000 0.678 155 E N -0.386 119.786 120.200 -0.047 0.000 2.343 155 E HA 0.487 4.837 4.350 -0.000 0.000 0.278 155 E C -0.978 175.505 176.600 -0.196 0.000 0.910 155 E CA -0.473 55.867 56.400 -0.101 0.000 0.757 155 E CB 2.321 31.951 29.700 -0.116 0.000 1.218 155 E HN 0.363 nan 8.360 nan 0.000 0.435 156 V N 1.128 120.907 119.914 -0.226 0.000 2.686 156 V HA 0.735 4.855 4.120 -0.000 0.000 0.295 156 V C 0.052 175.904 176.094 -0.403 0.000 1.057 156 V CA -0.641 61.453 62.300 -0.344 0.000 1.012 156 V CB 1.452 33.076 31.823 -0.332 0.000 1.006 156 V HN 0.484 nan 8.190 nan 0.000 0.477 157 R N 1.775 121.952 120.500 -0.540 0.000 2.629 157 R HA 0.308 4.648 4.340 -0.000 0.000 0.275 157 R C -0.099 175.839 176.300 -0.603 0.000 1.719 157 R CA -0.339 55.306 56.100 -0.759 0.000 1.472 157 R CB 0.326 29.779 30.300 -1.411 0.000 1.237 157 R HN 0.926 nan 8.270 nan 0.000 0.589 158 E N 4.147 124.121 120.200 -0.378 0.000 2.251 158 E HA -0.134 4.216 4.350 -0.000 0.000 0.254 158 E C -0.140 176.376 176.600 -0.139 0.000 1.191 158 E CA 0.318 56.541 56.400 -0.294 0.000 1.026 158 E CB -0.682 28.889 29.700 -0.215 0.000 1.095 158 E HN 0.421 nan 8.360 nan 0.000 0.446 159 Y N -0.131 120.321 120.300 0.253 0.000 2.245 159 Y HA 0.199 4.749 4.550 -0.000 0.000 0.355 159 Y C 0.804 176.820 175.900 0.194 0.000 1.278 159 Y CA -1.141 57.157 58.100 0.330 0.000 1.593 159 Y CB 0.356 39.020 38.460 0.340 0.000 1.393 159 Y HN 0.201 nan 8.280 nan 0.000 0.662 160 A N 1.110 124.176 122.820 0.409 0.000 2.666 160 A HA 0.185 4.505 4.320 -0.000 0.000 0.301 160 A C 0.060 177.800 177.584 0.260 0.000 1.470 160 A CA -0.418 51.766 52.037 0.246 0.000 1.159 160 A CB -1.466 17.625 19.000 0.152 0.000 1.116 160 A HN 0.902 nan 8.150 nan 0.000 0.548 161 Y N 2.761 123.131 120.300 0.117 0.000 2.197 161 Y HA 0.160 4.710 4.550 -0.000 0.000 0.281 161 Y C 0.577 176.481 175.900 0.006 0.000 1.099 161 Y CA 1.555 59.694 58.100 0.065 0.000 1.092 161 Y CB -0.068 38.386 38.460 -0.010 0.000 1.028 161 Y HN 0.619 nan 8.280 nan 0.000 0.489 162 Y N 1.316 121.621 120.300 0.009 0.000 2.330 162 Y HA 0.306 4.856 4.550 -0.000 0.000 0.336 162 Y C -0.405 175.436 175.900 -0.099 0.000 1.036 162 Y CA -1.094 56.943 58.100 -0.105 0.000 1.125 162 Y CB 1.190 39.550 38.460 -0.167 0.000 1.194 162 Y HN 0.165 nan 8.280 nan 0.000 0.469 163 D N 5.282 125.401 120.400 -0.470 0.000 2.388 163 D HA 0.408 5.048 4.640 -0.000 0.000 0.221 163 D C 0.869 176.822 176.300 -0.578 0.000 1.133 163 D CA 1.163 54.910 54.000 -0.421 0.000 0.831 163 D CB 0.274 40.940 40.800 -0.223 0.000 0.962 163 D HN 0.912 nan 8.370 nan 0.000 0.502 164 A N 0.447 122.597 122.820 -1.116 0.000 5.471 164 A HA -0.438 3.882 4.320 -0.000 0.000 0.292 164 A C 1.344 178.604 177.584 -0.541 0.000 2.024 164 A CA 1.326 52.878 52.037 -0.807 0.000 0.716 164 A CB -1.367 17.415 19.000 -0.363 0.000 1.221 164 A HN 0.274 nan 8.150 nan 0.000 0.364 165 E N -1.057 118.910 120.200 -0.389 0.000 3.805 165 E HA -0.357 3.993 4.350 -0.000 0.000 0.265 165 E C 0.685 176.872 176.600 -0.688 0.000 1.259 165 E CA 2.087 58.246 56.400 -0.402 0.000 1.978 165 E CB -0.703 28.838 29.700 -0.266 0.000 1.780 165 E HN 0.860 nan 8.360 nan 0.000 0.278 166 N N 0.600 118.970 118.700 -0.549 0.000 2.558 166 N HA 0.000 4.740 4.740 -0.000 0.000 0.233 166 N C -0.165 175.078 175.510 -0.445 0.000 1.038 166 N CA -0.237 52.489 53.050 -0.540 0.000 0.934 166 N CB 0.258 38.613 38.487 -0.220 0.000 1.175 166 N HN 0.283 nan 8.380 nan 0.000 0.512 167 H N 1.676 120.608 119.070 -0.230 0.000 2.937 167 H HA -0.109 4.447 4.556 -0.000 0.000 0.294 167 H C 0.682 176.149 175.328 0.233 0.000 1.098 167 H CA 0.625 56.656 56.048 -0.029 0.000 1.268 167 H CB -1.015 28.576 29.762 -0.285 0.000 1.342 167 H HN 0.544 nan 8.280 nan 0.000 0.673 168 T N -2.234 112.376 114.554 0.092 0.000 2.844 168 T HA 0.452 4.802 4.350 -0.000 0.000 0.274 168 T C 0.358 175.074 174.700 0.027 0.000 0.991 168 T CA -1.179 60.988 62.100 0.112 0.000 0.983 168 T CB 1.678 70.569 68.868 0.039 0.000 1.310 168 T HN 0.140 nan 8.240 nan 0.000 0.596 169 L N 1.129 122.324 121.223 -0.047 0.000 2.367 169 L HA 0.420 4.760 4.340 -0.000 0.000 0.275 169 L C -0.485 176.281 176.870 -0.173 0.000 1.129 169 L CA -0.183 54.537 54.840 -0.201 0.000 0.839 169 L CB 0.393 42.249 42.059 -0.338 0.000 1.133 169 L HN 0.606 nan 8.230 nan 0.000 0.453 170 D N 3.664 123.957 120.400 -0.178 0.000 2.280 170 D HA 0.108 4.748 4.640 -0.000 0.000 0.236 170 D C -0.129 176.163 176.300 -0.013 0.000 1.082 170 D CA -0.105 53.845 54.000 -0.084 0.000 0.834 170 D CB 1.341 42.094 40.800 -0.079 0.000 1.100 170 D HN 0.554 nan 8.370 nan 0.000 0.486 171 F N 2.783 122.645 119.950 -0.146 0.000 2.727 171 F HA 0.085 4.612 4.527 -0.000 0.000 0.302 171 F C 1.465 177.216 175.800 -0.080 0.000 1.107 171 F CA -0.005 57.919 58.000 -0.127 0.000 1.277 171 F CB 0.494 39.423 39.000 -0.117 0.000 1.079 171 F HN 0.267 nan 8.300 nan 0.000 0.594 172 D N 0.593 121.019 120.400 0.045 0.000 2.097 172 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 172 D C 2.265 178.542 176.300 -0.038 0.000 0.984 172 D CA 1.436 55.413 54.000 -0.039 0.000 0.826 172 D CB -0.619 40.168 40.800 -0.022 0.000 0.973 172 D HN 0.315 nan 8.370 nan 0.000 0.460 173 A N 1.009 123.823 122.820 -0.011 0.000 1.903 173 A HA 0.033 4.353 4.320 -0.000 0.000 0.213 173 A C 2.265 179.873 177.584 0.039 0.000 1.185 173 A CA 0.735 52.776 52.037 0.008 0.000 0.628 173 A CB -0.691 18.312 19.000 0.004 0.000 0.830 173 A HN 0.244 nan 8.150 nan 0.000 0.446 174 L N -1.153 120.098 121.223 0.046 0.000 2.056 174 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 174 L C 1.697 178.583 176.870 0.027 0.000 1.078 174 L CA 1.628 56.518 54.840 0.084 0.000 0.749 174 L CB -0.245 41.849 42.059 0.059 0.000 0.901 174 L HN 0.201 nan 8.230 nan 0.000 0.433 175 I N 0.674 121.236 120.570 -0.012 0.000 3.456 175 I HA -0.077 4.093 4.170 -0.000 0.000 0.291 175 I C 1.435 177.527 176.117 -0.043 0.000 1.307 175 I CA 0.736 62.003 61.300 -0.054 0.000 1.333 175 I CB -1.436 36.452 38.000 -0.188 0.000 1.032 175 I HN 0.486 nan 8.210 nan 0.000 0.506 176 N N -0.060 118.630 118.700 -0.017 0.000 2.622 176 N HA 0.052 4.792 4.740 -0.000 0.000 0.213 176 N C 1.395 176.920 175.510 0.026 0.000 1.037 176 N CA 1.158 54.208 53.050 -0.001 0.000 0.999 176 N CB 0.203 38.693 38.487 0.005 0.000 1.342 176 N HN 0.178 nan 8.380 nan 0.000 0.465 177 S N 0.556 116.299 115.700 0.072 0.000 2.622 177 S HA 0.174 4.644 4.470 -0.000 0.000 0.236 177 S C 1.228 175.930 174.600 0.169 0.000 0.956 177 S CA -0.290 58.003 58.200 0.155 0.000 0.971 177 S CB 0.160 63.484 63.200 0.207 0.000 0.782 177 S HN 0.265 nan 8.310 nan 0.000 0.468 178 L N 0.832 121.979 121.223 -0.127 0.000 2.519 178 L HA 0.401 4.741 4.340 -0.000 0.000 0.194 178 L C 1.759 178.041 176.870 -0.979 0.000 1.072 178 L CA 1.249 55.717 54.840 -0.621 0.000 0.845 178 L CB -1.342 40.325 42.059 -0.654 0.000 1.138 178 L HN 0.281 nan 8.230 nan 0.000 0.487 179 N N 0.896 119.414 118.700 -0.304 0.000 2.073 179 N HA -0.373 4.367 4.740 -0.000 0.000 0.199 179 N C 1.461 176.965 175.510 -0.011 0.000 1.023 179 N CA 2.214 55.319 53.050 0.091 0.000 0.880 179 N CB -0.274 38.243 38.487 0.049 0.000 1.052 179 N HN 0.665 nan 8.380 nan 0.000 0.449 180 E N 0.465 120.600 120.200 -0.109 0.000 2.359 180 E HA -0.265 4.085 4.350 -0.000 0.000 0.220 180 E C 0.178 176.837 176.600 0.097 0.000 0.833 180 E CA 2.006 58.417 56.400 0.019 0.000 0.939 180 E CB -0.693 29.110 29.700 0.173 0.000 0.992 180 E HN 0.499 nan 8.360 nan 0.000 0.538 181 A N 0.480 123.444 122.820 0.241 0.000 2.511 181 A HA 0.061 4.381 4.320 -0.000 0.000 0.242 181 A C -0.497 177.245 177.584 0.262 0.000 1.069 181 A CA 0.218 52.459 52.037 0.340 0.000 0.763 181 A CB 0.076 19.417 19.000 0.569 0.000 1.001 181 A HN 0.457 nan 8.150 nan 0.000 0.498 182 Q N 1.171 121.105 119.800 0.225 0.000 3.555 182 Q HA -0.063 4.277 4.340 -0.000 0.000 0.401 182 Q C 1.573 177.692 176.000 0.199 0.000 1.052 182 Q CA 0.614 56.530 55.803 0.189 0.000 1.214 182 Q CB -0.253 28.571 28.738 0.143 0.000 1.150 182 Q HN 1.262 nan 8.270 nan 0.000 0.509 183 A N 3.539 126.479 122.820 0.201 0.000 1.980 183 A HA -0.342 3.978 4.320 -0.000 0.000 0.244 183 A C 1.674 179.377 177.584 0.198 0.000 1.993 183 A CA 2.366 54.522 52.037 0.198 0.000 0.750 183 A CB -1.202 17.869 19.000 0.118 0.000 0.833 183 A HN 0.981 nan 8.150 nan 0.000 0.555 184 G N -1.520 107.371 108.800 0.151 0.000 3.448 184 G HA2 0.387 4.347 3.960 -0.000 0.000 0.261 184 G HA3 0.387 4.347 3.960 -0.000 0.000 0.261 184 G C -0.410 174.562 174.900 0.120 0.000 1.173 184 G CA 0.256 45.431 45.100 0.125 0.000 0.835 184 G HN 0.407 nan 8.290 nan 0.000 0.534 185 D N 0.956 121.444 120.400 0.146 0.000 2.225 185 D HA 0.401 5.041 4.640 -0.000 0.000 0.248 185 D C 0.394 176.715 176.300 0.036 0.000 1.096 185 D CA -0.057 54.019 54.000 0.126 0.000 0.863 185 D CB 2.307 43.224 40.800 0.194 0.000 1.156 185 D HN 0.111 nan 8.370 nan 0.000 0.450 186 V N 0.092 120.029 119.914 0.038 0.000 2.881 186 V HA 0.837 4.957 4.120 -0.000 0.000 0.316 186 V C 0.120 176.164 176.094 -0.084 0.000 1.070 186 V CA -0.831 61.443 62.300 -0.043 0.000 0.976 186 V CB 1.600 33.425 31.823 0.002 0.000 1.038 186 V HN 0.309 nan 8.190 nan 0.000 0.446 187 V N 1.281 121.052 119.914 -0.239 0.000 3.113 187 V HA 0.876 4.996 4.120 -0.000 0.000 0.316 187 V C -0.620 175.254 176.094 -0.366 0.000 1.125 187 V CA -0.886 61.187 62.300 -0.378 0.000 1.026 187 V CB 1.693 32.986 31.823 -0.884 0.000 1.080 187 V HN 1.373 nan 8.190 nan 0.000 0.444 188 L N 1.658 122.641 121.223 -0.401 0.000 2.446 188 L HA 0.709 5.049 4.340 -0.000 0.000 0.268 188 L C -1.505 175.185 176.870 -0.300 0.000 0.975 188 L CA -0.119 54.563 54.840 -0.262 0.000 0.848 188 L CB 1.305 43.263 42.059 -0.168 0.000 1.225 188 L HN 0.621 nan 8.230 nan 0.000 0.410 189 F N 3.074 122.849 119.950 -0.291 0.000 2.384 189 F HA 0.334 4.861 4.527 -0.000 0.000 0.338 189 F C 0.951 176.240 175.800 -0.851 0.000 1.103 189 F CA -0.236 57.395 58.000 -0.616 0.000 1.157 189 F CB 0.675 39.172 39.000 -0.839 0.000 1.167 189 F HN 0.474 nan 8.300 nan 0.000 0.529 190 H N 2.941 121.912 119.070 -0.165 0.000 2.508 190 H HA 0.214 4.770 4.556 -0.000 0.000 0.224 190 H C 1.222 176.745 175.328 0.325 0.000 1.723 190 H CA 0.542 56.613 56.048 0.038 0.000 1.251 190 H CB -0.117 29.657 29.762 0.020 0.000 1.627 190 H HN 0.881 nan 8.280 nan 0.000 0.543 191 G N 1.376 110.482 108.800 0.510 0.000 2.987 191 G HA2 -0.505 3.455 3.960 -0.000 0.000 0.363 191 G HA3 -0.505 3.455 3.960 -0.000 0.000 0.363 191 G C 1.421 176.751 174.900 0.716 0.000 1.224 191 G CA 1.913 47.469 45.100 0.760 0.000 1.042 191 G HN 0.640 nan 8.290 nan 0.000 0.644 192 C N -2.698 116.979 119.300 0.628 0.000 2.926 192 C HA 0.749 5.209 4.460 -0.000 0.000 0.272 192 C C 1.010 176.290 174.990 0.484 0.000 2.141 192 C CA 0.217 59.547 59.018 0.521 0.000 1.841 192 C CB 0.076 28.056 27.740 0.400 0.000 1.421 192 C HN 1.066 nan 8.230 nan 0.000 0.756 193 C N 0.842 120.369 119.300 0.378 0.000 2.783 193 C HA 0.585 5.045 4.460 -0.000 0.000 0.312 193 C C -0.136 174.966 174.990 0.187 0.000 1.182 193 C CA -0.363 58.824 59.018 0.281 0.000 1.432 193 C CB 0.457 28.301 27.740 0.174 0.000 1.933 193 C HN 0.706 nan 8.230 nan 0.000 0.473 194 H N 1.750 120.883 119.070 0.105 0.000 2.935 194 H HA 0.089 4.645 4.556 -0.000 0.000 0.376 194 H C -0.203 175.124 175.328 -0.002 0.000 1.307 194 H CA 1.419 57.441 56.048 -0.044 0.000 1.442 194 H CB 0.630 30.245 29.762 -0.244 0.000 1.427 194 H HN 0.657 nan 8.280 nan 0.000 0.615 195 N N 0.910 119.549 118.700 -0.102 0.000 2.406 195 N HA 0.168 4.908 4.740 -0.000 0.000 0.283 195 N C -2.283 173.249 175.510 0.037 0.000 1.074 195 N CA -1.555 51.523 53.050 0.047 0.000 0.916 195 N CB 2.033 40.578 38.487 0.097 0.000 1.639 195 N HN 0.161 nan 8.380 nan 0.000 0.485 196 P HA 0.035 nan 4.420 nan 0.000 0.221 196 P C -0.114 177.328 177.300 0.235 0.000 1.155 196 P CA 0.781 63.966 63.100 0.142 0.000 0.812 196 P CB -0.015 31.880 31.700 0.326 0.000 0.801 197 T N -1.969 112.632 114.554 0.078 0.000 2.855 197 T HA 0.268 4.618 4.350 -0.000 0.000 0.314 197 T C 1.535 176.281 174.700 0.076 0.000 1.077 197 T CA 0.157 62.183 62.100 -0.123 0.000 1.095 197 T CB 0.583 69.121 68.868 -0.551 0.000 0.987 197 T HN 0.080 nan 8.240 nan 0.000 0.546 198 G N 0.367 109.211 108.800 0.074 0.000 3.088 198 G HA2 0.267 4.227 3.960 -0.000 0.000 0.217 198 G HA3 0.267 4.227 3.960 -0.000 0.000 0.217 198 G C 0.460 175.428 174.900 0.113 0.000 1.159 198 G CA -0.501 44.664 45.100 0.110 0.000 0.760 198 G HN 0.761 nan 8.290 nan 0.000 0.550 199 I N 1.818 122.432 120.570 0.073 0.000 2.752 199 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 199 I C 0.115 176.347 176.117 0.192 0.000 1.188 199 I CA 0.037 61.399 61.300 0.103 0.000 1.427 199 I CB 0.969 39.026 38.000 0.094 0.000 1.365 199 I HN 0.348 nan 8.210 nan 0.000 0.585 200 D N 6.253 126.730 120.400 0.129 0.000 2.552 200 D HA 0.631 5.271 4.640 -0.000 0.000 0.239 200 D C -2.925 173.285 176.300 -0.150 0.000 1.139 200 D CA -1.867 52.190 54.000 0.096 0.000 0.914 200 D CB 1.896 42.798 40.800 0.170 0.000 1.461 200 D HN 0.091 nan 8.370 nan 0.000 0.462 201 P HA 0.250 nan 4.420 nan 0.000 0.286 201 P C -0.329 176.827 177.300 -0.241 0.000 1.261 201 P CA -0.538 62.174 63.100 -0.647 0.000 0.821 201 P CB 1.329 32.187 31.700 -1.402 0.000 1.013 202 T N -0.578 113.908 114.554 -0.114 0.000 2.847 202 T HA 0.205 4.555 4.350 -0.000 0.000 0.279 202 T C 1.159 176.070 174.700 0.351 0.000 0.984 202 T CA -0.719 61.457 62.100 0.127 0.000 0.988 202 T CB 0.266 69.144 68.868 0.015 0.000 1.040 202 T HN 0.187 nan 8.240 nan 0.000 0.528 203 L N 0.274 121.682 121.223 0.309 0.000 2.201 203 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 203 L C 2.626 179.626 176.870 0.217 0.000 1.105 203 L CA 1.583 56.587 54.840 0.272 0.000 0.775 203 L CB -0.642 41.502 42.059 0.141 0.000 0.913 203 L HN 0.847 nan 8.230 nan 0.000 0.440 204 E N -0.494 119.798 120.200 0.153 0.000 2.006 204 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 204 E C 2.010 178.713 176.600 0.171 0.000 0.993 204 E CA 1.127 57.603 56.400 0.127 0.000 0.808 204 E CB -0.077 29.676 29.700 0.088 0.000 0.764 204 E HN 0.568 nan 8.360 nan 0.000 0.449 205 Q N -0.382 119.471 119.800 0.088 0.000 2.112 205 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 205 Q C 1.949 178.088 176.000 0.232 0.000 0.987 205 Q CA 1.653 57.447 55.803 -0.016 0.000 0.858 205 Q CB -0.185 28.123 28.738 -0.716 0.000 0.905 205 Q HN 0.396 nan 8.270 nan 0.000 0.420 206 W N 0.781 122.126 121.300 0.075 0.000 2.443 206 W HA -0.083 4.577 4.660 -0.000 0.000 0.296 206 W C 2.326 178.967 176.519 0.205 0.000 1.202 206 W CA 0.496 57.941 57.345 0.167 0.000 1.312 206 W CB 0.041 29.605 29.460 0.173 0.000 1.120 206 W HN 0.170 nan 8.180 nan 0.000 0.536 207 Q N -0.756 119.273 119.800 0.381 0.000 2.234 207 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 207 Q C 1.848 177.904 176.000 0.093 0.000 0.980 207 Q CA 1.692 57.602 55.803 0.178 0.000 0.869 207 Q CB -0.408 28.401 28.738 0.119 0.000 0.912 207 Q HN 0.134 nan 8.270 nan 0.000 0.436 208 T N -0.041 114.615 114.554 0.169 0.000 3.085 208 T HA -0.004 4.346 4.350 -0.000 0.000 0.263 208 T C 0.825 175.575 174.700 0.083 0.000 1.127 208 T CA 0.574 62.752 62.100 0.130 0.000 1.103 208 T CB 0.219 69.229 68.868 0.238 0.000 0.921 208 T HN 0.018 nan 8.240 nan 0.000 0.510 209 L N -0.405 120.901 121.223 0.137 0.000 2.858 209 L HA 0.539 4.879 4.340 -0.000 0.000 0.251 209 L C 2.037 178.920 176.870 0.021 0.000 1.149 209 L CA 0.043 54.967 54.840 0.140 0.000 0.955 209 L CB -0.404 41.824 42.059 0.282 0.000 1.289 209 L HN 0.083 nan 8.230 nan 0.000 0.542 210 A N 0.095 122.762 122.820 -0.255 0.000 1.874 210 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 210 A C 1.976 179.306 177.584 -0.423 0.000 1.189 210 A CA 1.182 52.682 52.037 -0.896 0.000 0.615 210 A CB -0.216 18.195 19.000 -0.980 0.000 0.830 210 A HN 0.455 nan 8.150 nan 0.000 0.443 211 Q N 0.191 119.838 119.800 -0.255 0.000 2.436 211 Q HA 0.164 4.504 4.340 -0.000 0.000 0.209 211 Q C 1.291 177.162 176.000 -0.215 0.000 0.965 211 Q CA 0.861 56.543 55.803 -0.201 0.000 0.910 211 Q CB -0.420 28.234 28.738 -0.141 0.000 0.980 211 Q HN 0.587 nan 8.270 nan 0.000 0.491 212 L N -0.593 120.496 121.223 -0.224 0.000 2.607 212 L HA 0.229 4.569 4.340 -0.000 0.000 0.228 212 L C 1.423 177.955 176.870 -0.564 0.000 1.123 212 L CA 0.213 54.861 54.840 -0.321 0.000 0.890 212 L CB 0.315 42.225 42.059 -0.248 0.000 1.103 212 L HN 0.191 nan 8.230 nan 0.000 0.468 213 S N -1.735 113.773 115.700 -0.320 0.000 2.559 213 S HA 0.092 4.562 4.470 -0.000 0.000 0.226 213 S C 1.496 176.045 174.600 -0.086 0.000 1.030 213 S CA -0.048 58.107 58.200 -0.074 0.000 0.956 213 S CB 0.647 64.243 63.200 0.661 0.000 0.900 213 S HN 0.092 nan 8.310 nan 0.000 0.510 214 V N 1.366 121.128 119.914 -0.254 0.000 2.599 214 V HA 0.163 4.283 4.120 -0.000 0.000 0.245 214 V C 2.138 178.075 176.094 -0.260 0.000 1.046 214 V CA 1.084 63.185 62.300 -0.331 0.000 1.065 214 V CB -0.057 31.581 31.823 -0.309 0.000 0.703 214 V HN 0.274 nan 8.190 nan 0.000 0.464 215 E N 0.183 120.218 120.200 -0.276 0.000 2.481 215 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 215 E C 1.503 177.916 176.600 -0.311 0.000 1.047 215 E CA 0.503 56.749 56.400 -0.257 0.000 0.867 215 E CB 0.168 29.722 29.700 -0.244 0.000 0.858 215 E HN 0.527 nan 8.360 nan 0.000 0.513 216 K N -1.016 119.109 120.400 -0.458 0.000 2.438 216 K HA 0.265 4.585 4.320 -0.000 0.000 0.205 216 K C 0.877 177.333 176.600 -0.239 0.000 1.033 216 K CA 0.367 56.351 56.287 -0.504 0.000 1.089 216 K CB 1.757 33.626 32.500 -1.051 0.000 0.857 216 K HN 0.096 nan 8.250 nan 0.000 0.522 217 G N 1.537 110.283 108.800 -0.090 0.000 4.933 217 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.285 217 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.285 217 G C 0.021 175.113 174.900 0.319 0.000 1.596 217 G CA -0.017 45.149 45.100 0.111 0.000 1.081 217 G HN 0.144 nan 8.290 nan 0.000 0.710 218 W N -1.267 120.091 121.300 0.096 0.000 2.259 218 W HA -0.017 4.643 4.660 -0.000 0.000 0.293 218 W C 0.872 177.502 176.519 0.186 0.000 1.351 218 W CA 2.290 59.709 57.345 0.125 0.000 1.295 218 W CB -1.710 27.837 29.460 0.145 0.000 0.892 218 W HN 1.808 nan 8.180 nan 0.000 0.520 219 L N -1.346 120.201 121.223 0.540 0.000 2.042 219 L HA -0.021 4.319 4.340 -0.000 0.000 0.557 219 L C -2.285 174.655 176.870 0.117 0.000 1.000 219 L CA -0.219 54.810 54.840 0.316 0.000 1.185 219 L CB -0.825 41.401 42.059 0.279 0.000 2.067 219 L HN 0.030 nan 8.230 nan 0.000 1.086 220 P HA 0.702 nan 4.420 nan 0.000 0.276 220 P C -1.422 175.932 177.300 0.091 0.000 1.261 220 P CA -0.535 62.600 63.100 0.058 0.000 0.800 220 P CB 1.151 33.011 31.700 0.266 0.000 1.066 221 L N 0.416 121.702 121.223 0.106 0.000 2.506 221 L HA 0.683 5.023 4.340 -0.000 0.000 0.257 221 L C -2.059 174.936 176.870 0.209 0.000 0.964 221 L CA -1.013 53.930 54.840 0.171 0.000 0.836 221 L CB 1.293 43.431 42.059 0.133 0.000 1.384 221 L HN 0.256 nan 8.230 nan 0.000 0.410 222 F N 1.883 121.887 119.950 0.091 0.000 2.588 222 F HA 0.525 5.052 4.527 -0.000 0.000 0.310 222 F C -0.952 174.919 175.800 0.118 0.000 1.082 222 F CA -0.395 57.658 58.000 0.089 0.000 0.929 222 F CB 2.026 41.013 39.000 -0.023 0.000 1.254 222 F HN 0.618 nan 8.300 nan 0.000 0.455 223 D N 3.067 123.605 120.400 0.229 0.000 2.453 223 D HA 0.231 4.871 4.640 -0.000 0.000 0.238 223 D C -1.379 175.081 176.300 0.267 0.000 1.088 223 D CA -0.046 54.071 54.000 0.195 0.000 0.854 223 D CB 0.437 41.314 40.800 0.129 0.000 1.076 223 D HN 0.206 nan 8.370 nan 0.000 0.533 224 F N 3.693 123.724 119.950 0.136 0.000 2.366 224 F HA 0.489 5.016 4.527 -0.000 0.000 0.328 224 F C 0.800 176.596 175.800 -0.006 0.000 1.180 224 F CA -1.149 56.923 58.000 0.121 0.000 1.232 224 F CB 0.212 39.264 39.000 0.086 0.000 1.513 224 F HN 0.510 nan 8.300 nan 0.000 0.540 225 A N 2.179 125.069 122.820 0.117 0.000 1.943 225 A HA 0.001 4.321 4.320 -0.000 0.000 0.213 225 A C 0.021 177.445 177.584 -0.267 0.000 1.181 225 A CA 0.778 52.689 52.037 -0.210 0.000 0.653 225 A CB -0.338 18.404 19.000 -0.430 0.000 0.833 225 A HN 0.378 nan 8.150 nan 0.000 0.451 226 Y N 1.236 121.583 120.300 0.079 0.000 2.902 226 Y HA 0.413 4.963 4.550 -0.000 0.000 0.353 226 Y C -0.013 176.058 175.900 0.285 0.000 1.116 226 Y CA -0.662 57.566 58.100 0.213 0.000 1.222 226 Y CB 0.044 38.573 38.460 0.116 0.000 1.302 226 Y HN 0.260 nan 8.280 nan 0.000 0.590 227 Q N 1.268 121.194 119.800 0.209 0.000 2.294 227 Q HA 0.449 4.789 4.340 -0.000 0.000 0.257 227 Q C 0.585 176.575 176.000 -0.017 0.000 0.955 227 Q CA -0.137 55.696 55.803 0.050 0.000 0.936 227 Q CB 1.313 29.939 28.738 -0.188 0.000 1.188 227 Q HN 0.926 nan 8.270 nan 0.000 0.420 228 G N 2.659 111.459 108.800 -0.001 0.000 2.417 228 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.291 228 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.291 228 G C -0.426 174.322 174.900 -0.254 0.000 1.094 228 G CA -0.231 44.782 45.100 -0.144 0.000 1.146 228 G HN 0.660 nan 8.290 nan 0.000 0.519 229 F N -0.720 119.220 119.950 -0.016 0.000 2.577 229 F HA 0.524 5.051 4.527 -0.000 0.000 0.282 229 F C 1.807 177.594 175.800 -0.022 0.000 0.957 229 F CA 1.112 59.099 58.000 -0.023 0.000 1.168 229 F CB 0.522 39.558 39.000 0.060 0.000 0.958 229 F HN 0.713 nan 8.300 nan 0.000 0.702 230 A N -1.177 121.755 122.820 0.186 0.000 2.504 230 A HA 0.446 4.766 4.320 -0.000 0.000 0.263 230 A C 1.126 178.769 177.584 0.098 0.000 0.885 230 A CA -0.166 51.938 52.037 0.111 0.000 1.086 230 A CB 0.201 19.258 19.000 0.095 0.000 1.203 230 A HN 0.046 nan 8.150 nan 0.000 0.496 231 R N -1.832 118.730 120.500 0.102 0.000 2.663 231 R HA 0.335 4.675 4.340 -0.000 0.000 0.199 231 R C 1.298 177.637 176.300 0.065 0.000 0.870 231 R CA 1.321 57.481 56.100 0.100 0.000 1.040 231 R CB 0.751 31.138 30.300 0.145 0.000 1.524 231 R HN 0.889 nan 8.270 nan 0.000 0.643 232 G N -0.013 108.814 108.800 0.045 0.000 3.768 232 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.214 232 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.214 232 G C 0.516 175.396 174.900 -0.032 0.000 1.058 232 G CA 0.256 45.356 45.100 0.000 0.000 0.890 232 G HN 0.165 nan 8.290 nan 0.000 0.393 233 L N -1.884 119.339 121.223 -0.001 0.000 1.824 233 L HA -0.148 4.192 4.340 -0.000 0.000 0.499 233 L C 1.478 178.360 176.870 0.019 0.000 0.731 233 L CA 2.451 57.277 54.840 -0.024 0.000 3.033 233 L CB -1.113 40.885 42.059 -0.101 0.000 0.823 233 L HN 0.322 nan 8.230 nan 0.000 0.718 234 E N 0.161 120.375 120.200 0.024 0.000 2.152 234 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 234 E C 1.503 178.138 176.600 0.060 0.000 0.934 234 E CA 0.642 57.067 56.400 0.042 0.000 0.869 234 E CB -0.391 29.322 29.700 0.021 0.000 0.842 234 E HN 0.568 nan 8.360 nan 0.000 0.472 235 E N 1.632 121.863 120.200 0.052 0.000 2.268 235 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 235 E C 0.777 177.428 176.600 0.086 0.000 0.995 235 E CA 1.446 57.880 56.400 0.058 0.000 0.836 235 E CB 0.040 29.775 29.700 0.058 0.000 0.763 235 E HN 0.286 nan 8.360 nan 0.000 0.491 236 D N -0.285 120.182 120.400 0.112 0.000 2.349 236 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 236 D C 0.929 177.384 176.300 0.259 0.000 1.029 236 D CA 0.747 54.855 54.000 0.181 0.000 0.879 236 D CB 0.301 41.211 40.800 0.183 0.000 0.906 236 D HN 0.139 nan 8.370 nan 0.000 0.528 237 A N 0.201 123.149 122.820 0.213 0.000 2.508 237 A HA 0.111 4.431 4.320 -0.000 0.000 0.257 237 A C 1.661 179.290 177.584 0.074 0.000 1.226 237 A CA 0.011 52.244 52.037 0.327 0.000 0.947 237 A CB -0.104 19.090 19.000 0.323 0.000 1.079 237 A HN 0.188 nan 8.150 nan 0.000 0.531 238 E N 0.595 120.797 120.200 0.004 0.000 2.364 238 E HA 0.031 4.381 4.350 -0.000 0.000 0.196 238 E C 0.992 177.468 176.600 -0.206 0.000 0.990 238 E CA 0.859 57.223 56.400 -0.059 0.000 0.886 238 E CB -0.289 29.410 29.700 -0.003 0.000 0.866 238 E HN 0.289 nan 8.360 nan 0.000 0.493 239 G N 1.965 110.573 108.800 -0.320 0.000 3.213 239 G HA2 0.399 4.359 3.960 -0.000 0.000 0.263 239 G HA3 0.399 4.359 3.960 -0.000 0.000 0.263 239 G C 0.474 174.779 174.900 -0.991 0.000 0.829 239 G CA 0.161 44.765 45.100 -0.826 0.000 1.983 239 G HN 0.354 nan 8.290 nan 0.000 0.616 240 L N -0.600 120.176 121.223 -0.744 0.000 1.573 240 L HA 0.264 4.604 4.340 -0.000 0.000 0.168 240 L C 1.827 178.495 176.870 -0.337 0.000 1.289 240 L CA -0.070 54.216 54.840 -0.923 0.000 1.288 240 L CB -0.432 40.944 42.059 -1.138 0.000 2.596 240 L HN 0.211 nan 8.230 nan 0.000 0.490 241 R N 0.863 121.242 120.500 -0.202 0.000 2.189 241 R HA 0.056 4.396 4.340 -0.000 0.000 0.223 241 R C 1.833 178.131 176.300 -0.003 0.000 1.092 241 R CA 1.272 57.347 56.100 -0.042 0.000 0.989 241 R CB -0.024 30.273 30.300 -0.005 0.000 0.876 241 R HN 0.604 nan 8.270 nan 0.000 0.457 242 A N 0.372 123.195 122.820 0.005 0.000 1.877 242 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 242 A C 1.687 179.362 177.584 0.152 0.000 1.186 242 A CA 1.209 53.305 52.037 0.099 0.000 0.620 242 A CB -0.491 18.615 19.000 0.176 0.000 0.822 242 A HN 0.298 nan 8.150 nan 0.000 0.443 243 F N -0.289 119.637 119.950 -0.040 0.000 2.147 243 F HA 0.154 4.681 4.527 -0.000 0.000 0.291 243 F C 2.838 178.649 175.800 0.018 0.000 1.093 243 F CA 0.362 58.399 58.000 0.061 0.000 1.263 243 F CB -1.081 37.995 39.000 0.128 0.000 1.036 243 F HN 0.245 nan 8.300 nan 0.000 0.481 244 A N 0.366 123.250 122.820 0.106 0.000 1.923 244 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 244 A C 2.056 179.597 177.584 -0.071 0.000 1.258 244 A CA 2.506 54.498 52.037 -0.075 0.000 0.670 244 A CB -1.483 17.360 19.000 -0.262 0.000 0.834 244 A HN 0.331 nan 8.150 nan 0.000 0.470 245 A N -2.427 120.367 122.820 -0.043 0.000 2.532 245 A HA 0.614 4.934 4.320 -0.000 0.000 0.273 245 A C 1.477 179.050 177.584 -0.018 0.000 1.342 245 A CA 0.210 52.222 52.037 -0.041 0.000 0.929 245 A CB -0.227 18.745 19.000 -0.046 0.000 1.051 245 A HN 0.528 nan 8.150 nan 0.000 0.521 246 M N -2.159 117.448 119.600 0.011 0.000 3.058 246 M HA 0.155 4.635 4.480 -0.000 0.000 0.242 246 M C 1.826 178.124 176.300 -0.002 0.000 1.512 246 M CA 0.311 55.604 55.300 -0.010 0.000 1.274 246 M CB -0.400 32.173 32.600 -0.044 0.000 1.179 246 M HN 0.639 nan 8.290 nan 0.000 0.573 247 H N 1.280 120.364 119.070 0.023 0.000 3.135 247 H HA -0.126 4.430 4.556 -0.000 0.000 0.302 247 H C 1.049 176.403 175.328 0.044 0.000 1.003 247 H CA 2.067 58.152 56.048 0.062 0.000 1.032 247 H CB 0.394 30.245 29.762 0.149 0.000 1.595 247 H HN 0.172 nan 8.280 nan 0.000 0.878 248 K N -1.867 118.670 120.400 0.229 0.000 3.270 248 K HA -0.025 4.295 4.320 -0.000 0.000 0.236 248 K C -0.376 176.330 176.600 0.176 0.000 2.773 248 K CA 0.178 56.550 56.287 0.142 0.000 1.398 248 K CB -0.077 32.485 32.500 0.104 0.000 2.963 248 K HN 0.221 nan 8.250 nan 0.000 0.308 249 E N 1.810 122.162 120.200 0.254 0.000 2.202 249 E HA 0.711 5.061 4.350 -0.000 0.000 0.272 249 E C -0.846 175.849 176.600 0.159 0.000 0.951 249 E CA -0.706 55.817 56.400 0.204 0.000 0.813 249 E CB 1.958 31.776 29.700 0.196 0.000 1.151 249 E HN 0.297 nan 8.360 nan 0.000 0.398 250 L N -0.910 120.390 121.223 0.127 0.000 3.207 250 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 250 L C -1.806 175.168 176.870 0.173 0.000 0.968 250 L CA -1.071 53.827 54.840 0.096 0.000 1.023 250 L CB 0.821 42.906 42.059 0.044 0.000 1.564 250 L HN 0.658 nan 8.230 nan 0.000 0.384 251 I N -0.892 119.793 120.570 0.192 0.000 2.842 251 I HA 0.846 5.016 4.170 -0.000 0.000 0.297 251 I C -1.851 174.412 176.117 0.243 0.000 1.380 251 I CA -0.950 60.491 61.300 0.234 0.000 1.018 251 I CB 2.289 40.455 38.000 0.277 0.000 1.311 251 I HN 0.720 nan 8.210 nan 0.000 0.439 252 V N 5.341 125.398 119.914 0.238 0.000 2.540 252 V HA 0.939 5.059 4.120 -0.000 0.000 0.302 252 V C -0.386 175.841 176.094 0.222 0.000 1.035 252 V CA 0.088 62.527 62.300 0.232 0.000 0.873 252 V CB 1.596 33.526 31.823 0.178 0.000 0.992 252 V HN 1.172 nan 8.190 nan 0.000 0.428 253 A N 4.954 127.914 122.820 0.233 0.000 2.323 253 A HA 0.843 5.163 4.320 -0.000 0.000 0.305 253 A C -0.280 177.413 177.584 0.181 0.000 1.275 253 A CA -0.334 51.819 52.037 0.193 0.000 0.804 253 A CB 1.359 20.482 19.000 0.204 0.000 1.152 253 A HN 0.839 nan 8.150 nan 0.000 0.487 254 S N 0.382 116.149 115.700 0.112 0.000 2.638 254 S HA 0.839 5.309 4.470 -0.000 0.000 0.302 254 S C 0.025 174.563 174.600 -0.103 0.000 1.096 254 S CA -0.405 57.804 58.200 0.016 0.000 0.953 254 S CB 1.843 65.005 63.200 -0.063 0.000 1.107 254 S HN 0.884 nan 8.310 nan 0.000 0.503 255 S N -0.393 115.166 115.700 -0.235 0.000 2.715 255 S HA 0.741 5.211 4.470 -0.000 0.000 0.307 255 S C -1.370 172.964 174.600 -0.444 0.000 1.119 255 S CA -0.251 57.804 58.200 -0.241 0.000 0.937 255 S CB 0.752 63.838 63.200 -0.190 0.000 1.150 255 S HN 0.713 nan 8.310 nan 0.000 0.521 256 Y N -0.179 120.102 120.300 -0.032 0.000 2.648 256 Y HA 0.298 4.848 4.550 -0.000 0.000 0.270 256 Y C 2.114 178.009 175.900 -0.008 0.000 1.043 256 Y CA -0.181 57.930 58.100 0.018 0.000 1.238 256 Y CB -0.143 38.288 38.460 -0.047 0.000 1.385 256 Y HN 0.519 nan 8.280 nan 0.000 0.569 257 S N 0.402 116.100 115.700 -0.003 0.000 2.442 257 S HA -0.121 4.349 4.470 -0.000 0.000 0.236 257 S C 1.795 176.065 174.600 -0.549 0.000 1.007 257 S CA 1.266 59.316 58.200 -0.251 0.000 0.965 257 S CB 0.022 63.144 63.200 -0.131 0.000 0.773 257 S HN 0.376 nan 8.310 nan 0.000 0.504 258 K N 1.889 122.165 120.400 -0.206 0.000 2.172 258 K HA 0.113 4.433 4.320 -0.000 0.000 0.203 258 K C 1.364 178.164 176.600 0.334 0.000 1.040 258 K CA 0.789 57.045 56.287 -0.052 0.000 0.974 258 K CB -0.710 31.631 32.500 -0.264 0.000 0.857 258 K HN 0.401 nan 8.250 nan 0.000 0.464 259 N N 0.404 119.341 118.700 0.394 0.000 2.515 259 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 259 N C 0.918 176.643 175.510 0.359 0.000 1.109 259 N CA 0.644 53.859 53.050 0.275 0.000 0.903 259 N CB -0.163 38.482 38.487 0.262 0.000 0.969 259 N HN 0.082 nan 8.380 nan 0.000 0.450 260 F N -0.266 119.807 119.950 0.206 0.000 2.784 260 F HA 0.383 4.910 4.527 -0.000 0.000 0.323 260 F C 1.429 177.251 175.800 0.036 0.000 1.085 260 F CA 0.235 58.344 58.000 0.181 0.000 1.196 260 F CB 0.529 39.521 39.000 -0.013 0.000 1.053 260 F HN 0.172 nan 8.300 nan 0.000 0.578 261 G N 1.395 110.226 108.800 0.051 0.000 2.198 261 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 261 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 261 G C 0.265 175.111 174.900 -0.091 0.000 1.025 261 G CA 0.375 45.425 45.100 -0.084 0.000 0.769 261 G HN 0.230 nan 8.290 nan 0.000 0.507 262 L N 0.391 121.507 121.223 -0.178 0.000 3.034 262 L HA 0.494 4.834 4.340 -0.000 0.000 0.245 262 L C 1.833 178.678 176.870 -0.043 0.000 1.295 262 L CA -0.807 54.004 54.840 -0.048 0.000 1.068 262 L CB -0.651 41.394 42.059 -0.022 0.000 1.426 262 L HN 0.316 nan 8.230 nan 0.000 0.531 263 Y N -0.715 119.634 120.300 0.080 0.000 2.062 263 Y HA -0.386 4.164 4.550 -0.000 0.000 0.276 263 Y C 2.400 178.315 175.900 0.025 0.000 1.189 263 Y CA 2.350 60.477 58.100 0.046 0.000 1.130 263 Y CB -0.786 37.701 38.460 0.045 0.000 0.959 263 Y HN 0.421 nan 8.280 nan 0.000 0.499 264 N N -0.619 118.205 118.700 0.208 0.000 2.331 264 N HA -0.137 4.603 4.740 -0.000 0.000 0.180 264 N C 1.208 176.752 175.510 0.056 0.000 1.019 264 N CA 0.824 53.939 53.050 0.109 0.000 0.881 264 N CB 0.012 38.563 38.487 0.108 0.000 0.972 264 N HN 0.294 nan 8.380 nan 0.000 0.435 265 E N 0.091 120.322 120.200 0.053 0.000 2.479 265 E HA 0.132 4.482 4.350 -0.000 0.000 0.193 265 E C -0.677 175.919 176.600 -0.007 0.000 1.049 265 E CA -0.037 56.384 56.400 0.034 0.000 0.870 265 E CB 0.391 30.157 29.700 0.110 0.000 0.944 265 E HN 0.100 nan 8.360 nan 0.000 0.492 266 R N -0.598 119.890 120.500 -0.021 0.000 1.709 266 R HA -0.126 4.214 4.340 -0.000 0.000 0.388 266 R C -1.100 175.147 176.300 -0.088 0.000 1.255 266 R CA 0.209 56.278 56.100 -0.052 0.000 1.080 266 R CB -2.242 28.014 30.300 -0.074 0.000 3.200 266 R HN 0.097 nan 8.270 nan 0.000 0.488 267 V N 1.039 120.921 119.914 -0.053 0.000 2.891 267 V HA 0.913 5.033 4.120 -0.000 0.000 0.304 267 V C 0.067 176.216 176.094 0.091 0.000 1.171 267 V CA 0.499 62.783 62.300 -0.027 0.000 0.943 267 V CB 2.310 34.084 31.823 -0.082 0.000 1.037 267 V HN 1.172 nan 8.190 nan 0.000 0.427 268 G N 3.707 112.587 108.800 0.133 0.000 2.489 268 G HA2 0.936 4.896 3.960 -0.000 0.000 0.305 268 G HA3 0.936 4.896 3.960 -0.000 0.000 0.305 268 G C -1.296 173.810 174.900 0.344 0.000 1.311 268 G CA -0.014 45.186 45.100 0.167 0.000 0.813 268 G HN 1.708 nan 8.290 nan 0.000 0.480 269 A N -1.675 121.304 122.820 0.265 0.000 2.539 269 A HA 0.667 4.987 4.320 -0.000 0.000 0.296 269 A C -1.155 176.547 177.584 0.198 0.000 1.073 269 A CA -0.381 51.846 52.037 0.317 0.000 0.700 269 A CB 1.700 20.852 19.000 0.254 0.000 1.296 269 A HN 1.618 nan 8.150 nan 0.000 0.405 270 C N 1.956 121.383 119.300 0.212 0.000 2.647 270 C HA 0.661 5.121 4.460 -0.000 0.000 0.273 270 C C 0.528 175.664 174.990 0.244 0.000 1.088 270 C CA -0.033 59.086 59.018 0.168 0.000 1.529 270 C CB -0.856 26.924 27.740 0.067 0.000 1.810 270 C HN 0.873 nan 8.230 nan 0.000 0.422 271 T N 4.923 119.617 114.554 0.233 0.000 2.738 271 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 271 T C -0.494 174.369 174.700 0.271 0.000 0.962 271 T CA -0.226 62.033 62.100 0.264 0.000 0.972 271 T CB 0.168 69.166 68.868 0.218 0.000 0.928 271 T HN 0.687 nan 8.240 nan 0.000 0.474 272 L N 6.587 128.004 121.223 0.324 0.000 2.275 272 L HA 0.767 5.107 4.340 -0.000 0.000 0.288 272 L C -0.429 176.575 176.870 0.223 0.000 1.046 272 L CA -0.714 54.309 54.840 0.304 0.000 0.805 272 L CB 1.261 43.558 42.059 0.397 0.000 1.193 272 L HN 0.543 nan 8.230 nan 0.000 0.426 273 V N 5.037 125.057 119.914 0.177 0.000 2.289 273 V HA 0.810 4.929 4.120 -0.000 0.000 0.272 273 V C 0.071 176.227 176.094 0.105 0.000 1.026 273 V CA 0.105 62.463 62.300 0.096 0.000 0.807 273 V CB 0.798 32.627 31.823 0.010 0.000 1.044 273 V HN 0.938 nan 8.190 nan 0.000 0.443 274 A N 4.730 127.617 122.820 0.112 0.000 2.279 274 A HA 0.847 5.167 4.320 -0.000 0.000 0.303 274 A C 1.269 178.897 177.584 0.075 0.000 1.108 274 A CA -0.165 51.942 52.037 0.117 0.000 0.830 274 A CB 1.420 20.504 19.000 0.141 0.000 1.106 274 A HN 2.044 nan 8.150 nan 0.000 0.493 275 A N 0.069 122.933 122.820 0.074 0.000 2.215 275 A HA 0.244 4.564 4.320 -0.000 0.000 0.208 275 A C 0.697 178.300 177.584 0.032 0.000 1.296 275 A CA 1.816 53.883 52.037 0.049 0.000 0.918 275 A CB -0.832 18.201 19.000 0.055 0.000 0.806 275 A HN 0.993 nan 8.150 nan 0.000 0.490 276 D N -4.316 116.101 120.400 0.028 0.000 2.573 276 D HA 0.189 4.829 4.640 -0.000 0.000 0.118 276 D C 0.899 177.204 176.300 0.009 0.000 1.480 276 D CA 0.874 54.885 54.000 0.018 0.000 1.470 276 D CB -0.063 40.753 40.800 0.026 0.000 2.083 276 D HN 0.033 nan 8.370 nan 0.000 0.220 277 S N -1.782 113.925 115.700 0.011 0.000 7.096 277 S HA -0.072 4.398 4.470 -0.000 0.000 0.057 277 S C 0.591 175.196 174.600 0.010 0.000 1.415 277 S CA 0.448 58.648 58.200 0.000 0.000 1.148 277 S CB -1.127 62.072 63.200 -0.002 0.000 1.386 277 S HN 0.251 nan 8.310 nan 0.000 0.540 278 E N 1.119 121.330 120.200 0.017 0.000 2.209 278 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 278 E C 1.386 178.013 176.600 0.044 0.000 0.993 278 E CA 1.897 58.314 56.400 0.027 0.000 0.819 278 E CB -0.127 29.588 29.700 0.025 0.000 0.745 278 E HN 0.705 nan 8.360 nan 0.000 0.477 279 T N 0.516 115.101 114.554 0.050 0.000 2.684 279 T HA -0.121 4.229 4.350 -0.000 0.000 0.253 279 T C 2.035 176.792 174.700 0.095 0.000 1.057 279 T CA 1.388 63.532 62.100 0.073 0.000 1.162 279 T CB -0.926 67.985 68.868 0.072 0.000 0.868 279 T HN 0.203 nan 8.240 nan 0.000 0.409 280 V N 2.153 122.115 119.914 0.078 0.000 2.636 280 V HA -0.276 3.844 4.120 -0.000 0.000 0.258 280 V C 1.827 177.962 176.094 0.069 0.000 1.092 280 V CA 2.153 64.500 62.300 0.079 0.000 1.110 280 V CB -0.783 31.056 31.823 0.027 0.000 0.685 280 V HN 0.408 nan 8.190 nan 0.000 0.481 281 D N -0.049 120.384 120.400 0.055 0.000 2.084 281 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 281 D C 2.349 178.731 176.300 0.136 0.000 0.985 281 D CA 1.785 55.819 54.000 0.056 0.000 0.826 281 D CB 0.081 40.903 40.800 0.037 0.000 0.978 281 D HN 0.553 nan 8.370 nan 0.000 0.456 282 R N 0.301 120.881 120.500 0.134 0.000 2.156 282 R HA 0.190 4.530 4.340 -0.000 0.000 0.207 282 R C 2.168 178.576 176.300 0.179 0.000 1.040 282 R CA 0.452 56.636 56.100 0.140 0.000 1.013 282 R CB -0.000 30.359 30.300 0.100 0.000 0.931 282 R HN -0.008 nan 8.270 nan 0.000 0.465 283 A N 0.563 123.508 122.820 0.208 0.000 2.070 283 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 283 A C 1.606 179.386 177.584 0.326 0.000 1.159 283 A CA 1.006 53.202 52.037 0.265 0.000 0.656 283 A CB -0.319 18.849 19.000 0.280 0.000 0.800 283 A HN 0.303 nan 8.150 nan 0.000 0.453 284 F N -1.078 118.926 119.950 0.091 0.000 2.678 284 F HA 0.194 4.721 4.527 -0.000 0.000 0.291 284 F C 2.319 178.111 175.800 -0.014 0.000 1.123 284 F CA 0.782 58.773 58.000 -0.015 0.000 1.395 284 F CB -0.057 38.927 39.000 -0.028 0.000 1.121 284 F HN 0.159 nan 8.300 nan 0.000 0.592 285 S N -0.308 115.541 115.700 0.249 0.000 2.469 285 S HA -0.135 4.335 4.470 -0.000 0.000 0.238 285 S C 1.834 176.472 174.600 0.064 0.000 0.998 285 S CA 1.092 59.388 58.200 0.161 0.000 0.957 285 S CB -0.190 63.083 63.200 0.121 0.000 0.764 285 S HN 0.413 nan 8.310 nan 0.000 0.514 286 Q N -0.084 119.754 119.800 0.064 0.000 2.376 286 Q HA 0.157 4.497 4.340 -0.000 0.000 0.206 286 Q C 1.885 177.866 176.000 -0.032 0.000 0.921 286 Q CA 0.549 56.391 55.803 0.064 0.000 0.911 286 Q CB -0.260 28.568 28.738 0.150 0.000 1.032 286 Q HN 0.693 nan 8.270 nan 0.000 0.510 287 M N 0.225 119.637 119.600 -0.313 0.000 2.288 287 M HA -0.028 4.452 4.480 -0.000 0.000 0.266 287 M C 1.703 177.616 176.300 -0.645 0.000 1.072 287 M CA 1.347 56.130 55.300 -0.861 0.000 1.132 287 M CB 0.202 31.771 32.600 -1.718 0.000 1.386 287 M HN -0.234 nan 8.290 nan 0.000 0.432 288 K N 0.805 120.944 120.400 -0.435 0.000 2.057 288 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 288 K C 2.074 178.592 176.600 -0.137 0.000 1.049 288 K CA 1.530 57.713 56.287 -0.174 0.000 0.931 288 K CB -0.771 31.743 32.500 0.023 0.000 0.714 288 K HN 0.518 nan 8.250 nan 0.000 0.440 289 A N 1.352 124.108 122.820 -0.107 0.000 1.883 289 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 289 A C 2.406 179.934 177.584 -0.092 0.000 1.186 289 A CA 2.372 54.366 52.037 -0.072 0.000 0.624 289 A CB -0.751 18.235 19.000 -0.024 0.000 0.822 289 A HN 0.326 nan 8.150 nan 0.000 0.444 290 A N 0.431 123.193 122.820 -0.097 0.000 1.859 290 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 290 A C 2.020 179.513 177.584 -0.152 0.000 1.198 290 A CA 1.814 53.803 52.037 -0.081 0.000 0.629 290 A CB -0.742 18.230 19.000 -0.047 0.000 0.830 290 A HN 0.456 nan 8.150 nan 0.000 0.446 291 I N 0.455 120.890 120.570 -0.224 0.000 2.103 291 I HA -0.364 3.806 4.170 -0.000 0.000 0.241 291 I C 2.293 178.104 176.117 -0.510 0.000 1.036 291 I CA 2.368 63.410 61.300 -0.430 0.000 1.300 291 I CB -1.722 36.046 38.000 -0.387 0.000 1.010 291 I HN 0.458 nan 8.210 nan 0.000 0.406 292 D N 0.808 121.015 120.400 -0.322 0.000 2.154 292 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 292 D C 2.025 178.207 176.300 -0.197 0.000 1.003 292 D CA 2.124 55.974 54.000 -0.249 0.000 0.849 292 D CB 0.148 40.849 40.800 -0.164 0.000 0.942 292 D HN 0.397 nan 8.370 nan 0.000 0.446 293 A N 0.537 123.269 122.820 -0.147 0.000 2.186 293 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 293 A C 1.543 179.088 177.584 -0.065 0.000 1.159 293 A CA 1.769 53.754 52.037 -0.087 0.000 0.680 293 A CB -0.227 18.738 19.000 -0.059 0.000 0.787 293 A HN 0.493 nan 8.150 nan 0.000 0.467 294 N N -1.518 117.129 118.700 -0.088 0.000 3.261 294 N HA 0.101 4.841 4.740 -0.000 0.000 0.217 294 N C 0.206 175.727 175.510 0.020 0.000 1.152 294 N CA 0.515 53.565 53.050 0.001 0.000 1.153 294 N CB -0.162 38.383 38.487 0.097 0.000 1.474 294 N HN 0.518 nan 8.380 nan 0.000 0.577 295 Y N 1.259 121.543 120.300 -0.026 0.000 2.587 295 Y HA 0.669 5.219 4.550 -0.000 0.000 0.328 295 Y C -0.141 175.735 175.900 -0.040 0.000 0.980 295 Y CA -1.461 56.624 58.100 -0.024 0.000 1.272 295 Y CB 0.748 39.199 38.460 -0.016 0.000 1.094 295 Y HN 0.072 nan 8.280 nan 0.000 0.503 296 S N 5.541 121.072 115.700 -0.282 0.000 2.481 296 S HA 0.407 4.877 4.470 -0.000 0.000 0.276 296 S C -0.562 173.885 174.600 -0.254 0.000 1.247 296 S CA -0.166 57.831 58.200 -0.338 0.000 1.053 296 S CB -0.991 62.059 63.200 -0.252 0.000 0.925 296 S HN 1.001 nan 8.310 nan 0.000 0.491 297 N N 2.384 120.924 118.700 -0.268 0.000 4.147 297 N HA -0.107 4.633 4.740 -0.000 0.000 0.320 297 N C -3.024 172.622 175.510 0.227 0.000 2.196 297 N CA -0.093 52.932 53.050 -0.042 0.000 2.953 297 N CB -0.745 37.731 38.487 -0.019 0.000 0.303 297 N HN 0.447 nan 8.380 nan 0.000 0.729 298 P HA 0.276 nan 4.420 nan 0.000 0.276 298 P C -2.579 174.783 177.300 0.104 0.000 1.244 298 P CA -1.004 62.249 63.100 0.256 0.000 0.801 298 P CB 0.295 32.058 31.700 0.106 0.000 1.006 299 P HA 0.122 nan 4.420 nan 0.000 0.275 299 P C 0.320 177.594 177.300 -0.042 0.000 1.228 299 P CA -0.071 63.029 63.100 0.001 0.000 0.786 299 P CB 0.475 32.157 31.700 -0.031 0.000 0.927 300 A N 2.339 125.147 122.820 -0.020 0.000 1.844 300 A HA -0.120 4.200 4.320 -0.000 0.000 0.212 300 A C 1.995 179.530 177.584 -0.081 0.000 1.221 300 A CA 1.530 53.535 52.037 -0.053 0.000 0.607 300 A CB -1.816 17.174 19.000 -0.016 0.000 0.878 300 A HN 0.666 nan 8.150 nan 0.000 0.451 301 H N -0.449 118.557 119.070 -0.108 0.000 2.357 301 H HA -0.264 4.292 4.556 -0.000 0.000 0.228 301 H C 2.113 177.343 175.328 -0.163 0.000 1.075 301 H CA 2.984 58.965 56.048 -0.112 0.000 1.455 301 H CB -0.827 28.888 29.762 -0.079 0.000 1.835 301 H HN 0.382 nan 8.280 nan 0.000 0.851 302 G N -0.822 107.900 108.800 -0.130 0.000 2.462 302 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 302 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 302 G C 1.785 176.446 174.900 -0.398 0.000 1.121 302 G CA 1.179 46.124 45.100 -0.258 0.000 0.758 302 G HN 0.713 nan 8.290 nan 0.000 0.559 303 A N 0.622 123.228 122.820 -0.357 0.000 1.898 303 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 303 A C 2.705 180.051 177.584 -0.396 0.000 1.181 303 A CA 2.073 53.838 52.037 -0.453 0.000 0.620 303 A CB -0.583 18.137 19.000 -0.467 0.000 0.819 303 A HN 0.297 nan 8.150 nan 0.000 0.442 304 S N -0.337 115.155 115.700 -0.348 0.000 2.351 304 S HA -0.149 4.321 4.470 -0.000 0.000 0.220 304 S C 1.840 176.201 174.600 -0.398 0.000 1.035 304 S CA 1.562 59.575 58.200 -0.311 0.000 1.031 304 S CB -0.532 62.494 63.200 -0.290 0.000 0.928 304 S HN 0.318 nan 8.310 nan 0.000 0.433 305 V N 1.466 121.089 119.914 -0.485 0.000 2.828 305 V HA -0.097 4.023 4.120 -0.000 0.000 0.260 305 V C 2.003 177.671 176.094 -0.711 0.000 1.101 305 V CA 1.147 63.131 62.300 -0.526 0.000 1.123 305 V CB -0.570 30.952 31.823 -0.501 0.000 0.704 305 V HN 0.309 nan 8.190 nan 0.000 0.493 306 V N -0.363 119.054 119.914 -0.829 0.000 2.725 306 V HA -0.013 4.107 4.120 -0.000 0.000 0.247 306 V C 2.501 178.179 176.094 -0.692 0.000 1.058 306 V CA 1.457 63.044 62.300 -1.189 0.000 1.080 306 V CB -0.257 30.631 31.823 -1.558 0.000 0.713 306 V HN 0.537 nan 8.190 nan 0.000 0.465 307 A N -0.587 121.976 122.820 -0.427 0.000 1.897 307 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 307 A C 2.375 179.794 177.584 -0.275 0.000 1.181 307 A CA 2.214 54.086 52.037 -0.276 0.000 0.620 307 A CB -0.847 18.061 19.000 -0.154 0.000 0.821 307 A HN 0.425 nan 8.150 nan 0.000 0.443 308 T N 0.144 114.498 114.554 -0.334 0.000 2.720 308 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 308 T C 1.757 176.313 174.700 -0.241 0.000 1.037 308 T CA 1.742 63.631 62.100 -0.352 0.000 1.144 308 T CB -0.360 68.226 68.868 -0.471 0.000 0.864 308 T HN 0.347 nan 8.240 nan 0.000 0.444 309 I N 0.524 120.969 120.570 -0.208 0.000 2.110 309 I HA -0.126 4.044 4.170 -0.000 0.000 0.236 309 I C 2.013 178.080 176.117 -0.083 0.000 1.068 309 I CA 0.860 62.105 61.300 -0.092 0.000 1.333 309 I CB -0.355 37.647 38.000 0.003 0.000 1.054 309 I HN 0.135 nan 8.210 nan 0.000 0.402 310 L N -0.033 121.108 121.223 -0.137 0.000 2.064 310 L HA -0.330 4.010 4.340 -0.000 0.000 0.216 310 L C 2.637 179.466 176.870 -0.069 0.000 1.077 310 L CA 1.763 56.543 54.840 -0.099 0.000 0.766 310 L CB -1.696 40.271 42.059 -0.154 0.000 0.890 310 L HN 0.226 nan 8.230 nan 0.000 0.435 311 S N -1.036 114.607 115.700 -0.095 0.000 2.368 311 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 311 S C 1.107 175.680 174.600 -0.045 0.000 1.030 311 S CA 0.567 58.721 58.200 -0.077 0.000 0.999 311 S CB -0.363 62.769 63.200 -0.114 0.000 0.844 311 S HN 0.559 nan 8.310 nan 0.000 0.459 312 N N 0.927 119.601 118.700 -0.044 0.000 2.415 312 N HA 0.034 4.774 4.740 -0.000 0.000 0.246 312 N C 0.094 175.605 175.510 0.002 0.000 1.078 312 N CA -0.073 52.969 53.050 -0.013 0.000 0.942 312 N CB 0.715 39.198 38.487 -0.008 0.000 1.140 312 N HN 0.118 nan 8.380 nan 0.000 0.501 313 D N 3.186 123.589 120.400 0.005 0.000 2.220 313 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 313 D C 1.015 177.323 176.300 0.015 0.000 1.001 313 D CA 1.459 55.464 54.000 0.009 0.000 0.875 313 D CB 0.206 41.010 40.800 0.006 0.000 0.921 313 D HN 0.633 nan 8.370 nan 0.000 0.454 314 A N -1.048 121.782 122.820 0.016 0.000 2.610 314 A HA 0.326 4.646 4.320 -0.000 0.000 0.286 314 A C 1.029 178.629 177.584 0.027 0.000 1.306 314 A CA -0.237 51.811 52.037 0.019 0.000 0.942 314 A CB 0.242 19.252 19.000 0.016 0.000 1.112 314 A HN 0.266 nan 8.150 nan 0.000 0.527 315 L N -1.274 119.971 121.223 0.036 0.000 2.902 315 L HA 0.267 4.607 4.340 -0.000 0.000 0.254 315 L C 1.864 178.792 176.870 0.096 0.000 1.115 315 L CA 1.055 55.925 54.840 0.050 0.000 0.947 315 L CB 0.092 42.168 42.059 0.028 0.000 1.369 315 L HN 0.426 nan 8.230 nan 0.000 0.538 316 R N -0.986 119.578 120.500 0.107 0.000 2.254 316 R HA 0.431 4.771 4.340 -0.000 0.000 0.193 316 R C 1.804 178.212 176.300 0.180 0.000 0.929 316 R CA 0.918 57.150 56.100 0.220 0.000 1.038 316 R CB -0.860 29.530 30.300 0.149 0.000 1.009 316 R HN 0.045 nan 8.270 nan 0.000 0.512 317 A N 2.077 124.945 122.820 0.079 0.000 2.014 317 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 317 A C 2.124 179.700 177.584 -0.012 0.000 1.163 317 A CA 1.254 53.302 52.037 0.019 0.000 0.652 317 A CB -0.551 18.455 19.000 0.010 0.000 0.808 317 A HN 0.542 nan 8.150 nan 0.000 0.449 318 I N -4.765 115.817 120.570 0.020 0.000 3.035 318 I HA 0.111 4.281 4.170 -0.000 0.000 0.271 318 I C 2.141 178.246 176.117 -0.019 0.000 1.190 318 I CA 0.605 61.902 61.300 -0.005 0.000 1.472 318 I CB -0.207 37.799 38.000 0.009 0.000 1.116 318 I HN 0.428 nan 8.210 nan 0.000 0.443 319 W N 3.027 124.230 121.300 -0.162 0.000 2.408 319 W HA -0.141 4.519 4.660 -0.000 0.000 0.311 319 W C 2.498 178.839 176.519 -0.296 0.000 1.190 319 W CA 1.981 59.158 57.345 -0.280 0.000 1.321 319 W CB -0.251 28.966 29.460 -0.404 0.000 1.143 319 W HN 0.355 nan 8.180 nan 0.000 0.501 320 E N 0.206 120.066 120.200 -0.566 0.000 2.114 320 E HA -0.364 3.986 4.350 -0.000 0.000 0.199 320 E C 2.130 178.347 176.600 -0.637 0.000 1.008 320 E CA 2.311 58.235 56.400 -0.794 0.000 0.810 320 E CB -0.815 28.687 29.700 -0.329 0.000 0.739 320 E HN 0.335 nan 8.360 nan 0.000 0.456 321 Q N 0.079 119.636 119.800 -0.406 0.000 2.137 321 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 321 Q C 1.851 177.655 176.000 -0.326 0.000 0.960 321 Q CA 1.437 57.061 55.803 -0.300 0.000 0.847 321 Q CB 0.064 28.694 28.738 -0.180 0.000 0.915 321 Q HN 0.553 nan 8.270 nan 0.000 0.448 322 E N 0.216 120.198 120.200 -0.363 0.000 2.338 322 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 322 E C 1.838 178.171 176.600 -0.445 0.000 1.007 322 E CA 0.377 56.590 56.400 -0.312 0.000 0.849 322 E CB 0.107 29.679 29.700 -0.213 0.000 0.774 322 E HN 0.134 nan 8.360 nan 0.000 0.506 323 L N 0.152 120.966 121.223 -0.682 0.000 2.102 323 L HA -0.032 4.308 4.340 -0.000 0.000 0.202 323 L C 2.081 178.575 176.870 -0.627 0.000 1.076 323 L CA 1.614 55.968 54.840 -0.811 0.000 0.761 323 L CB -0.608 40.724 42.059 -1.212 0.000 0.921 323 L HN -0.091 nan 8.230 nan 0.000 0.444 324 T N 0.637 114.892 114.554 -0.498 0.000 2.685 324 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 324 T C 1.259 175.801 174.700 -0.263 0.000 1.034 324 T CA 2.029 63.925 62.100 -0.341 0.000 1.149 324 T CB -0.783 67.926 68.868 -0.266 0.000 0.860 324 T HN 0.762 nan 8.240 nan 0.000 0.449 325 D N 0.191 120.444 120.400 -0.246 0.000 2.323 325 D HA 0.074 4.714 4.640 -0.000 0.000 0.209 325 D C 1.868 178.066 176.300 -0.170 0.000 0.973 325 D CA 0.278 54.181 54.000 -0.162 0.000 0.874 325 D CB -0.457 40.279 40.800 -0.106 0.000 0.930 325 D HN 0.264 nan 8.370 nan 0.000 0.521 326 M N -0.029 119.380 119.600 -0.318 0.000 2.460 326 M HA 0.025 4.505 4.480 -0.000 0.000 0.263 326 M C 1.614 177.680 176.300 -0.389 0.000 1.071 326 M CA 1.051 56.027 55.300 -0.540 0.000 1.096 326 M CB 0.061 32.234 32.600 -0.711 0.000 1.408 326 M HN 0.091 nan 8.290 nan 0.000 0.463 327 R N -0.324 120.038 120.500 -0.230 0.000 2.062 327 R HA -0.071 4.269 4.340 -0.000 0.000 0.218 327 R C 2.077 178.366 176.300 -0.019 0.000 1.161 327 R CA 0.983 57.038 56.100 -0.075 0.000 0.994 327 R CB -0.726 29.489 30.300 -0.141 0.000 0.888 327 R HN 0.208 nan 8.270 nan 0.000 0.442 328 Q N 1.804 121.571 119.800 -0.055 0.000 2.197 328 Q HA -0.206 4.134 4.340 -0.000 0.000 0.211 328 Q C 1.878 177.889 176.000 0.018 0.000 0.993 328 Q CA 1.830 57.618 55.803 -0.025 0.000 0.883 328 Q CB -0.390 28.323 28.738 -0.041 0.000 0.916 328 Q HN 0.188 nan 8.270 nan 0.000 0.418 329 R N -0.253 120.273 120.500 0.043 0.000 2.075 329 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 329 R C 2.383 178.766 176.300 0.137 0.000 1.126 329 R CA 1.638 57.806 56.100 0.113 0.000 0.963 329 R CB -0.307 30.117 30.300 0.206 0.000 0.858 329 R HN 0.458 nan 8.270 nan 0.000 0.435 330 I N 0.740 121.407 120.570 0.161 0.000 2.133 330 I HA -0.277 3.893 4.170 -0.000 0.000 0.238 330 I C 2.411 178.568 176.117 0.066 0.000 1.074 330 I CA 1.299 62.684 61.300 0.141 0.000 1.342 330 I CB -0.470 37.614 38.000 0.139 0.000 1.053 330 I HN 0.113 nan 8.210 nan 0.000 0.404 331 Q N 0.376 120.209 119.800 0.056 0.000 2.248 331 Q HA -0.236 4.104 4.340 -0.000 0.000 0.208 331 Q C 2.322 178.341 176.000 0.031 0.000 0.984 331 Q CA 1.101 56.925 55.803 0.036 0.000 0.875 331 Q CB -0.253 28.502 28.738 0.028 0.000 0.910 331 Q HN 0.321 nan 8.270 nan 0.000 0.433 332 R N 0.601 121.122 120.500 0.035 0.000 2.066 332 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 332 R C 1.857 178.178 176.300 0.034 0.000 1.131 332 R CA 1.276 57.395 56.100 0.032 0.000 0.955 332 R CB -0.433 29.888 30.300 0.035 0.000 0.851 332 R HN 0.228 nan 8.270 nan 0.000 0.432 333 M N -0.004 119.618 119.600 0.037 0.000 2.539 333 M HA -0.050 4.430 4.480 -0.000 0.000 0.261 333 M C 1.766 178.095 176.300 0.049 0.000 1.069 333 M CA 1.204 56.526 55.300 0.037 0.000 1.081 333 M CB -0.238 32.373 32.600 0.019 0.000 1.412 333 M HN -0.025 nan 8.290 nan 0.000 0.482 334 R N -1.256 119.264 120.500 0.033 0.000 2.048 334 R HA 0.010 4.349 4.340 -0.000 0.000 0.221 334 R C 2.208 178.550 176.300 0.069 0.000 1.174 334 R CA 0.893 57.007 56.100 0.023 0.000 0.971 334 R CB -0.504 29.798 30.300 0.002 0.000 0.863 334 R HN 0.287 nan 8.270 nan 0.000 0.439 335 Q N 0.697 120.525 119.800 0.046 0.000 2.084 335 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 335 Q C 1.966 177.989 176.000 0.039 0.000 0.978 335 Q CA 1.459 57.286 55.803 0.040 0.000 0.844 335 Q CB -0.057 28.698 28.738 0.028 0.000 0.898 335 Q HN 0.174 nan 8.270 nan 0.000 0.426 336 L N 0.414 121.663 121.223 0.043 0.000 1.988 336 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 336 L C 2.321 179.203 176.870 0.020 0.000 1.071 336 L CA 1.946 56.801 54.840 0.025 0.000 0.744 336 L CB -1.325 40.749 42.059 0.025 0.000 0.893 336 L HN 0.301 nan 8.230 nan 0.000 0.433 337 F N -0.348 119.551 119.950 -0.085 0.000 2.085 337 F HA -0.312 4.215 4.527 -0.000 0.000 0.299 337 F C 2.043 177.747 175.800 -0.160 0.000 1.096 337 F CA 2.513 60.438 58.000 -0.125 0.000 1.227 337 F CB -0.584 38.338 39.000 -0.129 0.000 0.983 337 F HN -0.008 nan 8.300 nan 0.000 0.482 338 V N 0.615 120.535 119.914 0.009 0.000 2.591 338 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 338 V C 2.076 178.101 176.094 -0.114 0.000 1.053 338 V CA 1.790 64.048 62.300 -0.070 0.000 1.068 338 V CB -1.398 30.484 31.823 0.099 0.000 0.689 338 V HN 0.560 nan 8.190 nan 0.000 0.462 339 N N 1.613 120.265 118.700 -0.080 0.000 2.039 339 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 339 N C 1.588 177.018 175.510 -0.132 0.000 1.044 339 N CA 2.285 55.295 53.050 -0.067 0.000 0.847 339 N CB -0.594 37.868 38.487 -0.043 0.000 1.030 339 N HN 0.406 nan 8.380 nan 0.000 0.422 340 T N -0.292 114.148 114.554 -0.190 0.000 3.070 340 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 340 T C 1.426 175.919 174.700 -0.345 0.000 1.175 340 T CA 1.027 62.977 62.100 -0.250 0.000 1.073 340 T CB -0.217 68.492 68.868 -0.265 0.000 0.840 340 T HN 0.272 nan 8.240 nan 0.000 0.576 341 L N -0.453 120.553 121.223 -0.363 0.000 2.641 341 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 341 L C 2.878 179.700 176.870 -0.081 0.000 1.049 341 L CA 0.018 54.619 54.840 -0.399 0.000 0.866 341 L CB -0.240 41.221 42.059 -0.996 0.000 1.264 341 L HN 0.094 nan 8.230 nan 0.000 0.483 342 Q N 0.858 120.649 119.800 -0.014 0.000 2.079 342 Q HA -0.259 4.081 4.340 -0.000 0.000 0.200 342 Q C 1.605 177.609 176.000 0.007 0.000 0.974 342 Q CA 1.801 57.635 55.803 0.052 0.000 0.840 342 Q CB -0.272 28.503 28.738 0.062 0.000 0.898 342 Q HN 0.468 nan 8.270 nan 0.000 0.430 343 E N 0.391 120.571 120.200 -0.033 0.000 2.047 343 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 343 E C 1.219 177.788 176.600 -0.051 0.000 0.987 343 E CA 0.972 57.348 56.400 -0.039 0.000 0.799 343 E CB 0.319 29.988 29.700 -0.051 0.000 0.752 343 E HN 0.099 nan 8.360 nan 0.000 0.449 344 K N -0.895 119.449 120.400 -0.094 0.000 3.860 344 K HA 0.201 4.521 4.320 -0.000 0.000 0.165 344 K C 1.699 178.258 176.600 -0.070 0.000 1.146 344 K CA 0.980 57.209 56.287 -0.097 0.000 1.673 344 K CB -1.276 31.141 32.500 -0.138 0.000 2.306 344 K HN 0.128 nan 8.250 nan 0.000 0.504 345 G N 1.219 109.949 108.800 -0.116 0.000 3.013 345 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.294 345 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.294 345 G C 0.396 175.390 174.900 0.157 0.000 1.131 345 G CA 2.813 47.908 45.100 -0.008 0.000 0.916 345 G HN 1.155 nan 8.290 nan 0.000 0.700 346 A N -0.655 122.275 122.820 0.185 0.000 1.797 346 A HA -0.152 4.168 4.320 -0.000 0.000 0.241 346 A C 0.887 178.563 177.584 0.153 0.000 1.262 346 A CA 2.019 54.148 52.037 0.153 0.000 0.738 346 A CB -1.386 17.662 19.000 0.080 0.000 1.189 346 A HN 0.953 nan 8.150 nan 0.000 0.272 347 N N 0.025 118.821 118.700 0.160 0.000 3.174 347 N HA 0.094 4.834 4.740 -0.000 0.000 0.286 347 N C 0.482 175.929 175.510 -0.106 0.000 1.151 347 N CA 0.252 53.334 53.050 0.053 0.000 1.386 347 N CB 0.553 39.124 38.487 0.141 0.000 0.951 347 N HN 0.855 nan 8.380 nan 0.000 1.170 348 R N 1.147 121.408 120.500 -0.399 0.000 2.875 348 R HA 0.319 4.659 4.340 -0.000 0.000 0.251 348 R C -1.018 174.969 176.300 -0.523 0.000 1.123 348 R CA -0.668 55.172 56.100 -0.432 0.000 1.064 348 R CB 0.562 30.597 30.300 -0.442 0.000 1.205 348 R HN 0.169 nan 8.270 nan 0.000 0.503 349 D N 1.101 121.387 120.400 -0.190 0.000 2.336 349 D HA 0.025 4.665 4.640 -0.000 0.000 0.249 349 D C -0.189 176.183 176.300 0.120 0.000 1.213 349 D CA -0.300 53.706 54.000 0.009 0.000 0.870 349 D CB 0.447 41.318 40.800 0.120 0.000 1.076 349 D HN 0.454 nan 8.370 nan 0.000 0.483 350 F N 1.386 121.457 119.950 0.201 0.000 2.789 350 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 350 F C 2.647 178.250 175.800 -0.328 0.000 1.132 350 F CA -0.146 57.883 58.000 0.047 0.000 1.404 350 F CB -0.218 38.801 39.000 0.032 0.000 1.114 350 F HN 0.405 nan 8.300 nan 0.000 0.584 351 S N 2.061 117.816 115.700 0.092 0.000 2.452 351 S HA -0.371 4.099 4.470 -0.000 0.000 0.253 351 S C 2.223 176.803 174.600 -0.033 0.000 1.061 351 S CA 2.603 60.855 58.200 0.087 0.000 1.273 351 S CB -0.979 62.358 63.200 0.227 0.000 1.191 351 S HN 0.447 nan 8.310 nan 0.000 0.430 352 F N 1.438 121.441 119.950 0.089 0.000 2.250 352 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 352 F C 1.865 177.707 175.800 0.071 0.000 1.028 352 F CA 1.156 59.209 58.000 0.088 0.000 1.367 352 F CB -1.341 37.710 39.000 0.085 0.000 1.101 352 F HN 0.390 nan 8.300 nan 0.000 0.534 353 I N 0.737 121.174 120.570 -0.221 0.000 2.094 353 I HA -0.237 3.933 4.170 -0.000 0.000 0.234 353 I C 2.330 178.433 176.117 -0.023 0.000 1.063 353 I CA 1.713 62.928 61.300 -0.142 0.000 1.328 353 I CB -0.298 37.522 38.000 -0.300 0.000 1.058 353 I HN 0.070 nan 8.210 nan 0.000 0.400 354 I N 1.229 121.788 120.570 -0.019 0.000 2.161 354 I HA -0.375 3.795 4.170 -0.000 0.000 0.246 354 I C 1.460 177.602 176.117 0.041 0.000 1.048 354 I CA 1.668 62.978 61.300 0.017 0.000 1.314 354 I CB -0.929 37.087 38.000 0.027 0.000 1.014 354 I HN 0.189 nan 8.210 nan 0.000 0.418 355 K N 2.561 122.997 120.400 0.061 0.000 3.192 355 K HA 0.260 4.580 4.320 -0.000 0.000 0.269 355 K C -0.664 175.993 176.600 0.095 0.000 1.270 355 K CA 0.222 56.556 56.287 0.079 0.000 1.249 355 K CB -0.366 32.185 32.500 0.085 0.000 1.528 355 K HN 0.512 nan 8.250 nan 0.000 0.360 356 Q N 0.510 120.361 119.800 0.085 0.000 2.263 356 Q HA 0.195 4.535 4.340 -0.000 0.000 0.262 356 Q C -0.607 175.438 176.000 0.076 0.000 0.984 356 Q CA -0.729 55.130 55.803 0.094 0.000 0.813 356 Q CB 1.752 30.555 28.738 0.108 0.000 1.299 356 Q HN 0.095 nan 8.270 nan 0.000 0.428 357 N N 1.586 120.340 118.700 0.091 0.000 2.416 357 N HA 0.346 5.085 4.740 -0.000 0.000 0.246 357 N C 0.451 175.978 175.510 0.028 0.000 1.260 357 N CA 2.200 55.301 53.050 0.084 0.000 0.897 357 N CB 0.746 39.311 38.487 0.130 0.000 1.110 357 N HN 0.809 nan 8.380 nan 0.000 0.439 358 G N 2.087 110.886 108.800 -0.002 0.000 2.512 358 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.210 358 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.210 358 G C 0.588 175.412 174.900 -0.126 0.000 1.295 358 G CA 0.335 45.361 45.100 -0.124 0.000 0.934 358 G HN 0.792 nan 8.290 nan 0.000 0.554 359 M N -1.350 118.065 119.600 -0.310 0.000 2.367 359 M HA 0.613 5.092 4.480 -0.000 0.000 0.256 359 M C -0.151 175.851 176.300 -0.496 0.000 1.091 359 M CA 0.224 55.288 55.300 -0.394 0.000 1.049 359 M CB 0.497 32.821 32.600 -0.461 0.000 1.406 359 M HN 0.260 nan 8.290 nan 0.000 0.498 360 F N 1.190 121.095 119.950 -0.075 0.000 2.450 360 F HA 0.715 5.242 4.527 -0.000 0.000 0.332 360 F C -0.054 175.727 175.800 -0.032 0.000 1.093 360 F CA -1.039 56.930 58.000 -0.051 0.000 1.003 360 F CB 1.868 40.849 39.000 -0.031 0.000 1.151 360 F HN -0.048 nan 8.300 nan 0.000 0.474 361 S N 1.624 117.454 115.700 0.217 0.000 2.537 361 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 361 S C -1.484 173.215 174.600 0.164 0.000 1.142 361 S CA -0.596 57.687 58.200 0.137 0.000 0.870 361 S CB 1.193 64.404 63.200 0.019 0.000 1.112 361 S HN 0.399 nan 8.310 nan 0.000 0.466 362 F N 4.048 123.982 119.950 -0.027 0.000 2.467 362 F HA 0.304 4.830 4.527 -0.000 0.000 0.349 362 F C 1.063 176.903 175.800 0.067 0.000 1.182 362 F CA -0.438 57.523 58.000 -0.064 0.000 1.279 362 F CB -0.059 38.754 39.000 -0.312 0.000 1.626 362 F HN 0.600 nan 8.300 nan 0.000 0.596 363 S N 1.935 117.656 115.700 0.035 0.000 2.542 363 S HA 0.020 4.490 4.470 -0.000 0.000 0.287 363 S C 1.244 175.946 174.600 0.170 0.000 1.315 363 S CA 0.009 58.273 58.200 0.108 0.000 1.037 363 S CB 0.922 64.124 63.200 0.002 0.000 0.822 363 S HN 0.763 nan 8.310 nan 0.000 0.513 364 G N 2.553 111.521 108.800 0.281 0.000 3.639 364 G HA2 0.330 4.290 3.960 -0.000 0.000 0.279 364 G HA3 0.330 4.290 3.960 -0.000 0.000 0.279 364 G C 0.080 175.091 174.900 0.185 0.000 1.312 364 G CA -0.536 44.722 45.100 0.264 0.000 1.355 364 G HN 0.728 nan 8.290 nan 0.000 0.595 365 L N 2.987 124.280 121.223 0.117 0.000 2.449 365 L HA 0.141 4.481 4.340 -0.000 0.000 0.255 365 L C 0.523 177.424 176.870 0.051 0.000 1.167 365 L CA -0.225 54.667 54.840 0.087 0.000 1.090 365 L CB -0.108 41.995 42.059 0.073 0.000 1.385 365 L HN 0.196 nan 8.230 nan 0.000 0.411 366 T N 0.086 114.683 114.554 0.073 0.000 2.761 366 T HA 0.010 4.360 4.350 -0.000 0.000 0.262 366 T C 1.113 175.838 174.700 0.041 0.000 0.968 366 T CA -0.470 61.665 62.100 0.058 0.000 1.235 366 T CB 0.180 69.091 68.868 0.072 0.000 0.925 366 T HN 0.453 nan 8.240 nan 0.000 0.545 367 K N 1.357 121.770 120.400 0.021 0.000 6.893 367 K HA -0.316 4.004 4.320 -0.000 0.000 0.417 367 K C 1.476 178.080 176.600 0.006 0.000 0.669 367 K CA 2.568 58.858 56.287 0.005 0.000 1.404 367 K CB -0.923 31.582 32.500 0.008 0.000 1.255 367 K HN 0.821 nan 8.250 nan 0.000 0.870 368 E N 1.188 121.399 120.200 0.018 0.000 2.403 368 E HA 0.006 4.356 4.350 -0.000 0.000 0.188 368 E C 1.209 177.831 176.600 0.036 0.000 1.056 368 E CA 0.415 56.827 56.400 0.019 0.000 0.892 368 E CB 0.400 30.110 29.700 0.016 0.000 1.049 368 E HN 0.604 nan 8.360 nan 0.000 0.465 369 Q N 0.161 119.987 119.800 0.043 0.000 2.287 369 Q HA 0.098 4.438 4.340 -0.000 0.000 0.201 369 Q C 1.876 177.912 176.000 0.059 0.000 0.946 369 Q CA 0.326 56.169 55.803 0.067 0.000 0.868 369 Q CB 0.480 29.262 28.738 0.074 0.000 0.967 369 Q HN 0.118 nan 8.270 nan 0.000 0.516 370 V N 1.438 121.366 119.914 0.025 0.000 3.026 370 V HA -0.177 3.943 4.120 -0.000 0.000 0.265 370 V C 1.667 177.746 176.094 -0.024 0.000 1.121 370 V CA 1.138 63.434 62.300 -0.007 0.000 1.142 370 V CB -0.012 31.791 31.823 -0.034 0.000 0.730 370 V HN 0.294 nan 8.190 nan 0.000 0.503 371 L N 0.583 121.804 121.223 -0.002 0.000 2.433 371 L HA 0.244 4.584 4.340 -0.000 0.000 0.200 371 L C 1.862 178.742 176.870 0.017 0.000 1.059 371 L CA 0.974 55.804 54.840 -0.016 0.000 0.835 371 L CB -0.283 41.766 42.059 -0.016 0.000 1.076 371 L HN 0.379 nan 8.230 nan 0.000 0.481 372 R N -0.239 120.294 120.500 0.055 0.000 4.464 372 R HA 0.246 4.586 4.340 -0.000 0.000 0.229 372 R C 0.185 176.617 176.300 0.220 0.000 1.916 372 R CA 0.654 56.800 56.100 0.078 0.000 1.601 372 R CB -0.237 30.096 30.300 0.055 0.000 1.315 372 R HN 0.367 nan 8.270 nan 0.000 0.725 373 L N -0.573 120.767 121.223 0.195 0.000 2.598 373 L HA 0.320 4.660 4.340 -0.000 0.000 0.205 373 L C 0.539 177.513 176.870 0.173 0.000 1.054 373 L CA 0.469 55.468 54.840 0.265 0.000 0.934 373 L CB 0.271 42.392 42.059 0.103 0.000 1.704 373 L HN 0.231 nan 8.230 nan 0.000 0.491 374 R N 0.719 121.216 120.500 -0.005 0.000 2.858 374 R HA 0.084 4.424 4.340 -0.000 0.000 0.228 374 R C 0.301 176.609 176.300 0.014 0.000 1.471 374 R CA 0.447 56.483 56.100 -0.107 0.000 1.342 374 R CB -0.561 29.508 30.300 -0.385 0.000 1.152 374 R HN 0.429 nan 8.270 nan 0.000 0.521 375 E N 0.296 120.538 120.200 0.070 0.000 2.933 375 E HA 0.051 4.401 4.350 -0.000 0.000 0.246 375 E C -0.242 176.376 176.600 0.030 0.000 1.066 375 E CA -0.217 56.200 56.400 0.029 0.000 0.984 375 E CB -0.235 29.450 29.700 -0.024 0.000 2.860 375 E HN 0.091 nan 8.360 nan 0.000 0.586 376 E N 0.781 120.955 120.200 -0.043 0.000 2.561 376 E HA 0.409 4.759 4.350 -0.000 0.000 0.225 376 E C -0.894 175.621 176.600 -0.142 0.000 1.035 376 E CA -0.662 55.689 56.400 -0.082 0.000 0.904 376 E CB 0.364 29.978 29.700 -0.143 0.000 1.291 376 E HN 0.326 nan 8.360 nan 0.000 0.444 377 F N -0.189 119.779 119.950 0.030 0.000 3.054 377 F HA 0.074 4.601 4.527 -0.000 0.000 0.439 377 F C 1.247 177.091 175.800 0.074 0.000 0.947 377 F CA 0.051 58.077 58.000 0.042 0.000 0.614 377 F CB -0.701 38.322 39.000 0.038 0.000 1.744 377 F HN 0.506 nan 8.300 nan 0.000 0.448 378 G N 2.664 111.620 108.800 0.259 0.000 2.359 378 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.278 378 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.278 378 G C -0.156 174.963 174.900 0.366 0.000 0.872 378 G CA 0.963 46.217 45.100 0.257 0.000 1.185 378 G HN 0.760 nan 8.290 nan 0.000 0.474 379 V N 0.910 121.034 119.914 0.350 0.000 2.680 379 V HA 0.829 4.949 4.120 -0.000 0.000 0.309 379 V C -1.098 175.159 176.094 0.272 0.000 1.052 379 V CA -1.517 60.993 62.300 0.350 0.000 0.908 379 V CB 1.727 33.643 31.823 0.156 0.000 1.001 379 V HN 0.291 nan 8.190 nan 0.000 0.431 380 Y N 4.553 124.932 120.300 0.131 0.000 2.331 380 Y HA 0.834 5.384 4.550 -0.000 0.000 0.334 380 Y C 0.289 176.192 175.900 0.005 0.000 0.960 380 Y CA -0.295 57.850 58.100 0.074 0.000 1.130 380 Y CB 2.131 40.645 38.460 0.091 0.000 1.164 380 Y HN 0.920 nan 8.280 nan 0.000 0.458 381 A N 2.110 124.961 122.820 0.051 0.000 2.442 381 A HA 0.576 4.896 4.320 -0.000 0.000 0.284 381 A C -1.018 176.543 177.584 -0.038 0.000 1.058 381 A CA -0.890 51.148 52.037 0.002 0.000 0.738 381 A CB 0.402 19.388 19.000 -0.022 0.000 1.242 381 A HN 0.663 nan 8.150 nan 0.000 0.421 382 V N 1.539 121.428 119.914 -0.042 0.000 2.459 382 V HA 0.326 4.446 4.120 -0.000 0.000 0.255 382 V C 1.594 177.627 176.094 -0.102 0.000 1.015 382 V CA 0.525 62.788 62.300 -0.062 0.000 1.163 382 V CB -1.605 30.185 31.823 -0.055 0.000 1.109 382 V HN 2.409 nan 8.190 nan 0.000 0.473 383 A N 3.859 126.628 122.820 -0.086 0.000 2.108 383 A HA -0.354 3.966 4.320 -0.000 0.000 0.234 383 A C 2.009 179.522 177.584 -0.117 0.000 1.224 383 A CA 2.766 54.753 52.037 -0.083 0.000 1.098 383 A CB -2.090 16.877 19.000 -0.055 0.000 1.440 383 A HN 1.842 nan 8.150 nan 0.000 0.701 384 S N -0.588 114.998 115.700 -0.190 0.000 2.701 384 S HA 0.420 4.889 4.470 -0.000 0.000 0.220 384 S C 1.643 175.857 174.600 -0.643 0.000 0.954 384 S CA 1.022 59.020 58.200 -0.336 0.000 0.936 384 S CB -0.461 62.537 63.200 -0.337 0.000 0.777 384 S HN 2.493 nan 8.310 nan 0.000 0.518 385 G N 1.715 110.292 108.800 -0.372 0.000 2.256 385 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.272 385 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.272 385 G C -0.146 174.516 174.900 -0.396 0.000 1.076 385 G CA -0.475 44.447 45.100 -0.296 0.000 0.882 385 G HN 0.412 nan 8.290 nan 0.000 0.497 386 R N 0.178 120.468 120.500 -0.349 0.000 2.272 386 R HA 0.490 4.830 4.340 -0.000 0.000 0.323 386 R C 0.474 176.706 176.300 -0.114 0.000 1.002 386 R CA -0.092 55.843 56.100 -0.274 0.000 0.900 386 R CB 1.280 31.369 30.300 -0.350 0.000 1.151 386 R HN 0.681 nan 8.270 nan 0.000 0.507 387 V N 0.734 120.627 119.914 -0.035 0.000 2.713 387 V HA 0.528 4.648 4.120 -0.000 0.000 0.307 387 V C 0.132 176.368 176.094 0.237 0.000 1.052 387 V CA -1.120 61.208 62.300 0.047 0.000 0.967 387 V CB 2.099 33.886 31.823 -0.060 0.000 1.019 387 V HN 0.438 nan 8.190 nan 0.000 0.459 388 N N 2.041 120.835 118.700 0.155 0.000 2.485 388 N HA 0.348 5.088 4.740 -0.000 0.000 0.243 388 N C 0.465 175.925 175.510 -0.082 0.000 0.987 388 N CA -0.283 52.809 53.050 0.069 0.000 0.940 388 N CB 1.571 40.108 38.487 0.084 0.000 1.122 388 N HN 0.618 nan 8.380 nan 0.000 0.509 389 V N 2.342 122.176 119.914 -0.133 0.000 3.305 389 V HA -0.078 4.042 4.120 -0.000 0.000 0.269 389 V C 1.984 178.013 176.094 -0.109 0.000 1.157 389 V CA 1.466 63.692 62.300 -0.124 0.000 1.157 389 V CB -0.671 31.079 31.823 -0.122 0.000 0.772 389 V HN 0.679 nan 8.190 nan 0.000 0.498 390 A N 0.611 123.327 122.820 -0.173 0.000 1.935 390 A HA 0.177 4.497 4.320 -0.000 0.000 0.214 390 A C 1.999 179.394 177.584 -0.315 0.000 1.178 390 A CA 1.241 53.120 52.037 -0.263 0.000 0.640 390 A CB -0.366 18.425 19.000 -0.348 0.000 0.825 390 A HN 0.551 nan 8.150 nan 0.000 0.447 391 G N -1.458 107.213 108.800 -0.215 0.000 4.125 391 G HA2 0.418 4.378 3.960 -0.000 0.000 0.301 391 G HA3 0.418 4.378 3.960 -0.000 0.000 0.301 391 G C 0.547 175.387 174.900 -0.100 0.000 1.273 391 G CA -0.242 44.755 45.100 -0.171 0.000 1.095 391 G HN 0.305 nan 8.290 nan 0.000 0.582 392 M N 0.565 120.115 119.600 -0.083 0.000 2.371 392 M HA 0.103 4.583 4.480 -0.000 0.000 0.246 392 M C 0.820 177.116 176.300 -0.006 0.000 1.103 392 M CA 0.138 55.419 55.300 -0.032 0.000 1.010 392 M CB 0.164 32.746 32.600 -0.029 0.000 1.457 392 M HN 0.137 nan 8.290 nan 0.000 0.486 393 T N 2.565 117.107 114.554 -0.021 0.000 2.462 393 T HA -0.130 4.220 4.350 -0.000 0.000 0.239 393 T C -1.488 173.212 174.700 0.001 0.000 0.965 393 T CA -0.021 62.072 62.100 -0.010 0.000 1.270 393 T CB -0.167 68.690 68.868 -0.019 0.000 1.025 393 T HN 0.287 nan 8.240 nan 0.000 0.406 394 P HA -0.097 nan 4.420 nan 0.000 0.217 394 P C 0.940 178.237 177.300 -0.004 0.000 1.150 394 P CA 1.309 64.409 63.100 -0.001 0.000 0.832 394 P CB 0.227 31.927 31.700 0.001 0.000 0.787 395 D N -1.317 119.082 120.400 -0.002 0.000 2.346 395 D HA 0.019 4.659 4.640 -0.000 0.000 0.206 395 D C 1.665 177.965 176.300 0.001 0.000 1.001 395 D CA 0.603 54.603 54.000 -0.001 0.000 0.871 395 D CB -0.358 40.444 40.800 0.002 0.000 0.943 395 D HN 0.128 nan 8.370 nan 0.000 0.518 396 N N -0.765 117.936 118.700 0.002 0.000 2.282 396 N HA 0.010 4.750 4.740 -0.000 0.000 0.185 396 N C 1.314 176.826 175.510 0.004 0.000 1.099 396 N CA -0.135 52.919 53.050 0.007 0.000 0.878 396 N CB 0.427 38.921 38.487 0.011 0.000 0.993 396 N HN 0.030 nan 8.380 nan 0.000 0.481 397 M N 1.874 121.472 119.600 -0.002 0.000 2.059 397 M HA -0.059 4.421 4.480 -0.000 0.000 0.259 397 M C 2.165 178.436 176.300 -0.048 0.000 1.072 397 M CA 1.481 56.774 55.300 -0.012 0.000 1.117 397 M CB -0.504 32.086 32.600 -0.017 0.000 1.320 397 M HN 0.112 nan 8.290 nan 0.000 0.408 398 A N 0.872 123.662 122.820 -0.050 0.000 1.884 398 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 398 A C -0.179 177.366 177.584 -0.064 0.000 1.197 398 A CA 2.352 54.352 52.037 -0.063 0.000 0.637 398 A CB -2.623 16.351 19.000 -0.043 0.000 0.827 398 A HN 0.531 nan 8.150 nan 0.000 0.450 399 P HA -0.148 nan 4.420 nan 0.000 0.215 399 P C 1.682 178.938 177.300 -0.073 0.000 1.157 399 P CA 1.138 64.217 63.100 -0.035 0.000 0.868 399 P CB -0.190 31.508 31.700 -0.005 0.000 0.788 400 L N 0.751 121.936 121.223 -0.064 0.000 1.943 400 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 400 L C 2.352 179.141 176.870 -0.136 0.000 1.074 400 L CA 1.868 56.666 54.840 -0.071 0.000 0.759 400 L CB -1.613 40.443 42.059 -0.004 0.000 0.888 400 L HN -0.012 nan 8.230 nan 0.000 0.433 401 C N 0.452 119.653 119.300 -0.165 0.000 2.434 401 C HA -0.060 4.400 4.460 -0.000 0.000 0.298 401 C C 2.252 177.105 174.990 -0.228 0.000 1.495 401 C CA 0.709 59.559 59.018 -0.280 0.000 1.756 401 C CB -2.145 25.368 27.740 -0.378 0.000 1.647 401 C HN 0.734 nan 8.230 nan 0.000 0.579 402 E N 1.497 121.592 120.200 -0.176 0.000 2.175 402 E HA 0.171 4.521 4.350 -0.000 0.000 0.195 402 E C 1.772 178.260 176.600 -0.186 0.000 0.934 402 E CA 1.081 57.403 56.400 -0.130 0.000 0.870 402 E CB -0.870 28.790 29.700 -0.067 0.000 0.838 402 E HN 0.232 nan 8.360 nan 0.000 0.474 403 A N 0.771 123.378 122.820 -0.356 0.000 2.239 403 A HA 0.135 4.455 4.320 -0.000 0.000 0.209 403 A C 1.442 178.701 177.584 -0.541 0.000 1.171 403 A CA 0.716 52.253 52.037 -0.833 0.000 0.768 403 A CB -0.521 17.788 19.000 -1.151 0.000 0.790 403 A HN 0.284 nan 8.150 nan 0.000 0.478 404 I N -0.607 119.808 120.570 -0.258 0.000 2.900 404 I HA -0.044 4.126 4.170 -0.000 0.000 0.251 404 I C 2.427 178.521 176.117 -0.037 0.000 1.102 404 I CA 1.273 62.507 61.300 -0.110 0.000 1.457 404 I CB -1.537 36.413 38.000 -0.083 0.000 1.285 404 I HN 0.197 nan 8.210 nan 0.000 0.459 405 V N 0.289 120.158 119.914 -0.075 0.000 3.026 405 V HA -0.030 4.090 4.120 -0.000 0.000 0.265 405 V C 2.420 178.546 176.094 0.053 0.000 1.121 405 V CA 1.434 63.738 62.300 0.007 0.000 1.142 405 V CB -1.791 30.016 31.823 -0.027 0.000 0.730 405 V HN 0.303 nan 8.190 nan 0.000 0.503 406 A N 1.407 124.259 122.820 0.053 0.000 1.887 406 A HA 0.083 4.403 4.320 -0.000 0.000 0.212 406 A C 2.218 179.926 177.584 0.208 0.000 1.198 406 A CA 1.425 53.566 52.037 0.174 0.000 0.628 406 A CB -0.599 18.617 19.000 0.360 0.000 0.847 406 A HN 1.072 nan 8.150 nan 0.000 0.449 407 V N -3.067 116.960 119.914 0.188 0.000 3.444 407 V HA 0.285 4.404 4.120 -0.000 0.000 0.271 407 V C 0.779 176.956 176.094 0.140 0.000 1.188 407 V CA 0.501 62.917 62.300 0.193 0.000 1.168 407 V CB -0.847 31.080 31.823 0.174 0.000 0.810 407 V HN 0.639 nan 8.190 nan 0.000 0.500 408 L N 0.000 121.302 121.223 0.131 0.000 2.949 408 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 408 L CA 0.000 54.925 54.840 0.142 0.000 0.813 408 L CB 0.000 42.132 42.059 0.121 0.000 0.961 408 L HN 0.000 nan 8.230 nan 0.000 0.502