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 1znq_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KVKVGVNGFG RIGRLVTRAA FNSGKVDIVA INDPFIDLNY MVYMFQYDST DATA SEQUENCE HGKFHGTVKA ENGKLVINGN PITIFQERDP SKIKWGDAGA EYVVESTGVF DATA SEQUENCE TTMEKAGAHL QGGAKRVIIS APSADAPMFV MGVNHEKYDN SLKIISNASC DATA SEQUENCE TTNCLAPLAK VIHDNFGIVE GLMTTVHAIT ATQKTVDGPS GKLWRDGRGA DATA SEQUENCE LQNIIPASTG AAKAVGKVIP ELNGKLTGMA FRVPTANVSV VDLTCRLEKP DATA SEQUENCE AKYDDIKKVV KQASEGPLKG ILGYTEHQVV SSDFNSDTHS STFDAGAGIA DATA SEQUENCE LNDHFVKLIS WYDNEFGYSN RVVDLMAHMA SKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.512 176.600 -0.146 0.000 0.988 3 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 3 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 4 V N 4.729 124.523 119.914 -0.200 0.000 2.673 4 V HA 0.255 4.375 4.120 -0.001 0.000 0.303 4 V C -0.463 175.467 176.094 -0.275 0.000 1.046 4 V CA 0.429 62.538 62.300 -0.319 0.000 1.126 4 V CB 0.290 31.787 31.823 -0.544 0.000 0.934 4 V HN 0.669 nan 8.190 nan 0.000 0.487 5 K N 5.598 125.842 120.400 -0.260 0.000 2.227 5 K HA 0.578 4.898 4.320 -0.001 0.000 0.280 5 K C -0.889 175.602 176.600 -0.183 0.000 1.041 5 K CA -0.473 55.708 56.287 -0.177 0.000 0.905 5 K CB 1.711 34.144 32.500 -0.111 0.000 1.068 5 K HN 0.561 nan 8.250 nan 0.000 0.470 6 V N 1.476 121.308 119.914 -0.137 0.000 2.715 6 V HA 0.585 4.705 4.120 -0.001 0.000 0.310 6 V C 0.315 176.357 176.094 -0.087 0.000 1.054 6 V CA -0.900 61.330 62.300 -0.117 0.000 0.928 6 V CB 2.028 33.792 31.823 -0.098 0.000 1.007 6 V HN 0.937 nan 8.190 nan 0.000 0.437 7 G N 1.656 110.340 108.800 -0.195 0.000 2.495 7 G HA2 0.630 4.589 3.960 -0.001 0.000 0.318 7 G HA3 0.630 4.589 3.960 -0.001 0.000 0.318 7 G C -1.434 173.309 174.900 -0.262 0.000 1.257 7 G CA -0.495 44.483 45.100 -0.204 0.000 0.962 7 G HN 0.531 nan 8.290 nan 0.000 0.483 8 V N 1.957 121.902 119.914 0.052 0.000 2.409 8 V HA 0.315 4.435 4.120 -0.001 0.000 0.291 8 V C -0.381 175.891 176.094 0.297 0.000 1.020 8 V CA -1.071 61.296 62.300 0.111 0.000 0.848 8 V CB 1.559 33.498 31.823 0.193 0.000 0.990 8 V HN 0.722 nan 8.190 nan 0.000 0.430 9 N N 3.538 122.383 118.700 0.242 0.000 2.485 9 N HA 0.604 5.344 4.740 -0.001 0.000 0.243 9 N C -0.020 175.697 175.510 0.345 0.000 0.987 9 N CA 0.878 54.164 53.050 0.392 0.000 0.940 9 N CB 1.079 39.824 38.487 0.430 0.000 1.122 9 N HN 1.116 nan 8.380 nan 0.000 0.509 10 G N 2.976 111.986 108.800 0.350 0.000 3.238 10 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.684 10 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.684 10 G C -0.717 174.405 174.900 0.370 0.000 1.156 10 G CA -0.853 44.446 45.100 0.332 0.000 1.048 10 G HN 0.465 nan 8.290 nan 0.000 0.462 11 F N 3.580 123.624 119.950 0.155 0.000 2.833 11 F HA 0.488 5.014 4.527 -0.001 0.000 0.327 11 F C 1.277 177.141 175.800 0.107 0.000 1.184 11 F CA -0.105 57.968 58.000 0.123 0.000 1.328 11 F CB -0.154 38.905 39.000 0.098 0.000 1.440 11 F HN 0.624 nan 8.300 nan 0.000 0.569 12 G N 0.832 109.698 108.800 0.110 0.000 2.574 12 G HA2 0.139 4.099 3.960 -0.001 0.000 0.248 12 G HA3 0.139 4.099 3.960 -0.001 0.000 0.248 12 G C 1.130 176.008 174.900 -0.037 0.000 1.422 12 G CA -0.396 44.723 45.100 0.033 0.000 1.051 12 G HN 0.111 nan 8.290 nan 0.000 0.560 13 R N -0.829 119.674 120.500 0.006 0.000 2.083 13 R HA -0.064 4.275 4.340 -0.001 0.000 0.237 13 R C 2.395 178.719 176.300 0.040 0.000 1.137 13 R CA 0.879 56.992 56.100 0.022 0.000 0.951 13 R CB -0.808 29.530 30.300 0.063 0.000 0.851 13 R HN 0.405 nan 8.270 nan 0.000 0.434 14 I N -0.372 120.241 120.570 0.072 0.000 2.333 14 I HA -0.056 4.113 4.170 -0.001 0.000 0.246 14 I C 2.400 178.572 176.117 0.091 0.000 1.106 14 I CA 1.309 62.674 61.300 0.109 0.000 1.411 14 I CB -1.781 36.315 38.000 0.160 0.000 1.082 14 I HN 0.183 nan 8.210 nan 0.000 0.420 15 G N 1.066 109.925 108.800 0.099 0.000 2.440 15 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 15 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 15 G C 1.896 176.847 174.900 0.086 0.000 1.154 15 G CA 0.365 45.557 45.100 0.153 0.000 0.767 15 G HN 0.307 nan 8.290 nan 0.000 0.552 16 R N -0.366 120.029 120.500 -0.175 0.000 2.090 16 R HA 0.150 4.489 4.340 -0.001 0.000 0.228 16 R C 2.579 178.870 176.300 -0.015 0.000 1.110 16 R CA 0.645 56.549 56.100 -0.327 0.000 0.973 16 R CB -0.384 29.590 30.300 -0.544 0.000 0.869 16 R HN 0.340 nan 8.270 nan 0.000 0.440 17 L N 0.228 121.430 121.223 -0.036 0.000 2.240 17 L HA -0.074 4.265 4.340 -0.001 0.000 0.211 17 L C 2.255 179.076 176.870 -0.082 0.000 1.106 17 L CA 0.444 55.238 54.840 -0.077 0.000 0.793 17 L CB -0.118 41.889 42.059 -0.085 0.000 0.927 17 L HN -0.008 nan 8.230 nan 0.000 0.446 18 V N -0.562 119.353 119.914 0.001 0.000 2.379 18 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 18 V C 2.528 178.654 176.094 0.053 0.000 1.044 18 V CA 2.205 64.503 62.300 -0.004 0.000 1.036 18 V CB -0.497 31.344 31.823 0.030 0.000 0.664 18 V HN 0.448 nan 8.190 nan 0.000 0.453 19 T N -0.274 114.379 114.554 0.165 0.000 2.708 19 T HA -0.252 4.097 4.350 -0.001 0.000 0.266 19 T C 2.039 176.986 174.700 0.411 0.000 1.037 19 T CA 1.905 64.180 62.100 0.291 0.000 1.146 19 T CB -0.272 68.837 68.868 0.401 0.000 0.865 19 T HN 0.384 nan 8.240 nan 0.000 0.435 20 R N 0.903 121.637 120.500 0.390 0.000 2.081 20 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 20 R C 2.570 178.994 176.300 0.205 0.000 1.131 20 R CA 1.484 57.788 56.100 0.341 0.000 0.960 20 R CB -0.447 29.887 30.300 0.057 0.000 0.856 20 R HN 0.376 nan 8.270 nan 0.000 0.436 21 A N 0.542 123.357 122.820 -0.008 0.000 1.930 21 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 21 A C 2.315 179.891 177.584 -0.013 0.000 1.175 21 A CA 1.501 53.482 52.037 -0.094 0.000 0.627 21 A CB -0.628 18.234 19.000 -0.231 0.000 0.815 21 A HN 0.546 nan 8.150 nan 0.000 0.443 22 A N -1.063 121.755 122.820 -0.004 0.000 1.877 22 A HA -0.007 4.312 4.320 -0.001 0.000 0.216 22 A C 1.865 179.373 177.584 -0.126 0.000 1.186 22 A CA 1.450 53.425 52.037 -0.103 0.000 0.620 22 A CB -0.739 18.149 19.000 -0.187 0.000 0.822 22 A HN 0.458 nan 8.150 nan 0.000 0.443 23 F N 0.100 120.104 119.950 0.091 0.000 2.502 23 F HA -0.064 4.463 4.527 -0.001 0.000 0.298 23 F C 2.146 178.036 175.800 0.150 0.000 1.111 23 F CA 1.250 59.334 58.000 0.140 0.000 1.445 23 F CB -0.309 38.833 39.000 0.236 0.000 1.081 23 F HN 0.386 nan 8.300 nan 0.000 0.558 24 N N -0.146 118.710 118.700 0.260 0.000 2.197 24 N HA -0.143 4.596 4.740 -0.001 0.000 0.184 24 N C 1.891 177.457 175.510 0.093 0.000 1.030 24 N CA 1.585 54.744 53.050 0.182 0.000 0.851 24 N CB -0.290 38.287 38.487 0.150 0.000 1.003 24 N HN 0.064 nan 8.380 nan 0.000 0.430 25 S N -1.410 114.314 115.700 0.041 0.000 2.496 25 S HA 0.198 4.668 4.470 -0.001 0.000 0.224 25 S C 1.572 176.168 174.600 -0.007 0.000 0.996 25 S CA 0.518 58.723 58.200 0.008 0.000 0.927 25 S CB -0.613 62.575 63.200 -0.021 0.000 0.774 25 S HN 0.565 nan 8.310 nan 0.000 0.524 26 G N 1.949 110.735 108.800 -0.023 0.000 2.233 26 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.270 26 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.270 26 G C 0.716 175.573 174.900 -0.072 0.000 1.011 26 G CA 0.828 45.895 45.100 -0.054 0.000 0.762 26 G HN 0.580 nan 8.290 nan 0.000 0.511 27 K N -0.956 119.399 120.400 -0.075 0.000 2.155 27 K HA 0.258 4.577 4.320 -0.001 0.000 0.203 27 K C 1.361 177.904 176.600 -0.095 0.000 1.052 27 K CA 1.495 57.739 56.287 -0.071 0.000 0.948 27 K CB 0.153 32.615 32.500 -0.063 0.000 0.728 27 K HN 0.914 nan 8.250 nan 0.000 0.448 28 V N -2.036 117.800 119.914 -0.131 0.000 3.130 28 V HA 0.441 4.561 4.120 -0.001 0.000 0.310 28 V C -1.800 174.157 176.094 -0.228 0.000 1.158 28 V CA -1.252 60.954 62.300 -0.157 0.000 1.029 28 V CB 2.408 34.151 31.823 -0.134 0.000 1.057 28 V HN -0.145 nan 8.190 nan 0.000 0.436 29 D N 2.774 123.038 120.400 -0.226 0.000 2.471 29 D HA 0.473 5.112 4.640 -0.001 0.000 0.245 29 D C -0.297 175.858 176.300 -0.242 0.000 1.116 29 D CA -0.177 53.655 54.000 -0.279 0.000 0.853 29 D CB 1.726 42.416 40.800 -0.182 0.000 1.123 29 D HN 0.501 nan 8.370 nan 0.000 0.540 30 I N 2.843 123.212 120.570 -0.335 0.000 2.505 30 I HA -0.053 4.117 4.170 -0.001 0.000 0.287 30 I C 1.696 177.800 176.117 -0.023 0.000 1.104 30 I CA 0.172 61.389 61.300 -0.138 0.000 1.387 30 I CB 0.582 38.550 38.000 -0.052 0.000 1.404 30 I HN 0.224 nan 8.210 nan 0.000 0.528 31 V N 3.230 123.150 119.914 0.010 0.000 3.645 31 V HA 0.664 4.784 4.120 -0.001 0.000 0.275 31 V C 0.556 176.691 176.094 0.069 0.000 1.356 31 V CA 0.295 62.618 62.300 0.039 0.000 1.051 31 V CB 0.410 32.252 31.823 0.031 0.000 0.828 31 V HN 0.741 nan 8.190 nan 0.000 0.441 32 A N 0.196 123.095 122.820 0.133 0.000 2.574 32 A HA 0.873 5.192 4.320 -0.001 0.000 0.297 32 A C -1.299 176.453 177.584 0.281 0.000 1.062 32 A CA -0.512 51.643 52.037 0.197 0.000 0.686 32 A CB 1.730 20.988 19.000 0.431 0.000 1.285 32 A HN 0.303 nan 8.150 nan 0.000 0.403 33 I N 1.150 121.808 120.570 0.146 0.000 2.686 33 I HA 0.441 4.610 4.170 -0.001 0.000 0.295 33 I C -0.686 175.515 176.117 0.140 0.000 1.114 33 I CA -0.708 60.667 61.300 0.125 0.000 1.038 33 I CB 2.685 40.550 38.000 -0.225 0.000 1.238 33 I HN 0.719 nan 8.210 nan 0.000 0.420 34 N N 3.505 122.354 118.700 0.249 0.000 2.352 34 N HA 0.426 5.165 4.740 -0.001 0.000 0.291 34 N C -1.881 173.737 175.510 0.180 0.000 1.040 34 N CA -0.351 52.813 53.050 0.191 0.000 0.864 34 N CB 1.755 40.336 38.487 0.158 0.000 1.440 34 N HN 0.546 nan 8.380 nan 0.000 0.483 35 D N 4.022 124.487 120.400 0.108 0.000 2.333 35 D HA 0.190 4.829 4.640 -0.001 0.000 0.225 35 D C -2.253 174.059 176.300 0.020 0.000 1.345 35 D CA -1.153 52.924 54.000 0.127 0.000 0.971 35 D CB 2.215 43.137 40.800 0.204 0.000 1.451 35 D HN 0.377 nan 8.370 nan 0.000 0.561 36 P HA -0.023 nan 4.420 nan 0.000 0.226 36 P C 0.904 177.966 177.300 -0.395 0.000 1.153 36 P CA 0.435 63.332 63.100 -0.339 0.000 0.777 36 P CB 0.029 31.399 31.700 -0.551 0.000 0.794 37 F N -0.167 119.860 119.950 0.128 0.000 2.664 37 F HA 0.351 4.878 4.527 -0.001 0.000 0.303 37 F C 1.146 177.053 175.800 0.178 0.000 1.092 37 F CA -0.085 57.998 58.000 0.139 0.000 1.305 37 F CB 0.003 39.080 39.000 0.128 0.000 1.054 37 F HN -0.235 nan 8.300 nan 0.000 0.565 38 I N 1.441 122.174 120.570 0.271 0.000 2.534 38 I HA 0.174 4.344 4.170 -0.001 0.000 0.286 38 I C -0.938 175.298 176.117 0.199 0.000 1.094 38 I CA -0.959 60.508 61.300 0.278 0.000 1.055 38 I CB 1.550 39.676 38.000 0.211 0.000 1.225 38 I HN -0.033 nan 8.210 nan 0.000 0.435 39 D N 5.598 126.137 120.400 0.232 0.000 2.348 39 D HA 0.111 4.750 4.640 -0.001 0.000 0.249 39 D C 1.174 177.552 176.300 0.130 0.000 1.110 39 D CA -0.687 53.394 54.000 0.134 0.000 0.967 39 D CB 2.073 42.939 40.800 0.110 0.000 1.139 39 D HN 0.361 nan 8.370 nan 0.000 0.466 40 L N 1.497 122.751 121.223 0.051 0.000 2.011 40 L HA -0.325 4.014 4.340 -0.001 0.000 0.225 40 L C 1.728 178.656 176.870 0.097 0.000 1.084 40 L CA 2.069 56.925 54.840 0.026 0.000 0.791 40 L CB -1.175 40.877 42.059 -0.012 0.000 0.898 40 L HN 0.440 nan 8.230 nan 0.000 0.440 41 N N -1.590 117.181 118.700 0.118 0.000 2.149 41 N HA -0.255 4.484 4.740 -0.001 0.000 0.188 41 N C 1.918 177.602 175.510 0.290 0.000 1.019 41 N CA 1.643 54.788 53.050 0.158 0.000 0.857 41 N CB -0.564 37.986 38.487 0.106 0.000 0.997 41 N HN 0.465 nan 8.380 nan 0.000 0.426 42 Y N 1.649 122.035 120.300 0.142 0.000 2.242 42 Y HA 0.065 4.614 4.550 -0.001 0.000 0.291 42 Y C 2.311 178.391 175.900 0.300 0.000 1.137 42 Y CA 0.784 59.011 58.100 0.213 0.000 1.181 42 Y CB -0.430 38.137 38.460 0.179 0.000 0.989 42 Y HN -0.009 nan 8.280 nan 0.000 0.527 43 M N -1.561 118.242 119.600 0.339 0.000 2.149 43 M HA -0.226 4.253 4.480 -0.001 0.000 0.261 43 M C 2.059 178.579 176.300 0.367 0.000 1.064 43 M CA 1.440 56.937 55.300 0.328 0.000 1.102 43 M CB -0.529 32.109 32.600 0.064 0.000 1.369 43 M HN 0.011 nan 8.290 nan 0.000 0.408 44 V N -0.571 119.512 119.914 0.281 0.000 2.295 44 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 44 V C 2.132 178.423 176.094 0.328 0.000 1.049 44 V CA 2.060 64.514 62.300 0.256 0.000 1.024 44 V CB -0.893 31.050 31.823 0.200 0.000 0.648 44 V HN 0.432 nan 8.190 nan 0.000 0.447 45 Y N 0.333 120.810 120.300 0.296 0.000 2.114 45 Y HA -0.258 4.292 4.550 -0.001 0.000 0.284 45 Y C 2.472 178.564 175.900 0.320 0.000 1.143 45 Y CA 2.010 60.324 58.100 0.356 0.000 1.135 45 Y CB -0.273 38.437 38.460 0.416 0.000 0.980 45 Y HN 0.148 nan 8.280 nan 0.000 0.499 46 M N -1.504 118.229 119.600 0.221 0.000 2.296 46 M HA -0.148 4.332 4.480 -0.001 0.000 0.265 46 M C 1.850 178.128 176.300 -0.036 0.000 1.064 46 M CA 1.554 56.856 55.300 0.004 0.000 1.109 46 M CB -0.386 32.198 32.600 -0.026 0.000 1.396 46 M HN 0.405 nan 8.290 nan 0.000 0.430 47 F N 0.713 120.626 119.950 -0.061 0.000 2.270 47 F HA -0.093 4.434 4.527 -0.001 0.000 0.295 47 F C 2.496 178.191 175.800 -0.175 0.000 1.087 47 F CA 1.291 59.204 58.000 -0.146 0.000 1.365 47 F CB -0.153 38.822 39.000 -0.043 0.000 1.056 47 F HN 0.079 nan 8.300 nan 0.000 0.506 48 Q N -0.676 119.053 119.800 -0.118 0.000 2.046 48 Q HA -0.135 4.205 4.340 -0.001 0.000 0.200 48 Q C -0.392 175.322 176.000 -0.476 0.000 0.975 48 Q CA 1.232 56.864 55.803 -0.285 0.000 0.836 48 Q CB -0.164 28.378 28.738 -0.327 0.000 0.896 48 Q HN 0.378 nan 8.270 nan 0.000 0.428 49 Y N 0.602 120.772 120.300 -0.217 0.000 2.330 49 Y HA 0.380 4.929 4.550 -0.001 0.000 0.336 49 Y C -0.703 175.064 175.900 -0.222 0.000 1.036 49 Y CA -0.988 56.975 58.100 -0.228 0.000 1.125 49 Y CB 1.483 39.734 38.460 -0.348 0.000 1.194 49 Y HN -0.022 nan 8.280 nan 0.000 0.469 50 D N 1.056 121.460 120.400 0.007 0.000 2.602 50 D HA 0.178 4.818 4.640 -0.001 0.000 0.245 50 D C 0.007 176.295 176.300 -0.019 0.000 1.325 50 D CA -0.055 53.930 54.000 -0.025 0.000 0.952 50 D CB 1.844 42.630 40.800 -0.023 0.000 1.317 50 D HN 0.570 nan 8.370 nan 0.000 0.577 51 S N 1.416 117.097 115.700 -0.032 0.000 2.359 51 S HA -0.180 4.290 4.470 -0.001 0.000 0.224 51 S C 1.894 176.430 174.600 -0.106 0.000 1.035 51 S CA 1.941 60.112 58.200 -0.048 0.000 1.018 51 S CB -0.023 63.154 63.200 -0.037 0.000 0.876 51 S HN 0.738 nan 8.310 nan 0.000 0.448 52 T N 0.378 114.820 114.554 -0.186 0.000 3.009 52 T HA -0.009 4.341 4.350 -0.001 0.000 0.258 52 T C 1.146 175.543 174.700 -0.506 0.000 1.063 52 T CA 0.560 62.444 62.100 -0.360 0.000 1.139 52 T CB -0.200 68.389 68.868 -0.465 0.000 0.890 52 T HN 0.463 nan 8.240 nan 0.000 0.471 53 H N 0.537 119.558 119.070 -0.082 0.000 2.594 53 H HA 0.452 5.008 4.556 -0.001 0.000 0.279 53 H C 1.424 176.673 175.328 -0.133 0.000 1.042 53 H CA 0.280 56.243 56.048 -0.141 0.000 1.177 53 H CB 0.139 29.853 29.762 -0.081 0.000 1.524 53 H HN 0.640 nan 8.280 nan 0.000 0.537 54 G N 1.770 110.556 108.800 -0.024 0.000 2.814 54 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.677 54 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.677 54 G C -0.276 174.603 174.900 -0.035 0.000 1.429 54 G CA -0.378 44.707 45.100 -0.026 0.000 0.868 54 G HN 0.377 nan 8.290 nan 0.000 0.553 55 K N -0.467 119.930 120.400 -0.006 0.000 2.485 55 K HA 0.300 4.620 4.320 -0.001 0.000 0.277 55 K C 0.534 177.091 176.600 -0.072 0.000 0.990 55 K CA -0.405 55.859 56.287 -0.039 0.000 0.994 55 K CB 0.129 32.635 32.500 0.010 0.000 0.906 55 K HN 0.683 nan 8.250 nan 0.000 0.488 56 F N 4.703 124.496 119.950 -0.261 0.000 2.543 56 F HA 0.030 4.557 4.527 -0.001 0.000 0.375 56 F C -0.201 175.578 175.800 -0.034 0.000 1.075 56 F CA 0.101 57.950 58.000 -0.252 0.000 1.225 56 F CB 0.211 38.997 39.000 -0.357 0.000 1.099 56 F HN 0.539 nan 8.300 nan 0.000 0.561 57 H N 5.640 124.228 119.070 -0.802 0.000 3.109 57 H HA 0.505 5.061 4.556 -0.001 0.000 0.266 57 H C 0.684 175.385 175.328 -1.046 0.000 1.334 57 H CA -0.024 55.624 56.048 -0.666 0.000 1.456 57 H CB -0.181 29.365 29.762 -0.360 0.000 1.587 57 H HN 0.930 nan 8.280 nan 0.000 0.500 58 G N 1.473 109.883 108.800 -0.651 0.000 2.356 58 G HA2 0.020 3.980 3.960 -0.001 0.000 0.266 58 G HA3 0.020 3.980 3.960 -0.001 0.000 0.266 58 G C -0.861 174.034 174.900 -0.009 0.000 1.312 58 G CA -0.519 44.349 45.100 -0.387 0.000 0.922 58 G HN 0.430 nan 8.290 nan 0.000 0.480 59 T N -1.963 112.713 114.554 0.202 0.000 2.829 59 T HA 0.743 5.093 4.350 -0.001 0.000 0.280 59 T C -0.788 174.061 174.700 0.248 0.000 0.999 59 T CA -0.739 61.475 62.100 0.191 0.000 0.983 59 T CB 1.937 70.860 68.868 0.091 0.000 0.968 59 T HN 1.308 nan 8.240 nan 0.000 0.446 60 V N 2.654 122.678 119.914 0.182 0.000 2.623 60 V HA 0.710 4.829 4.120 -0.001 0.000 0.304 60 V C -0.419 175.713 176.094 0.064 0.000 1.054 60 V CA -0.829 61.531 62.300 0.100 0.000 0.882 60 V CB 1.698 33.630 31.823 0.180 0.000 1.002 60 V HN 0.995 nan 8.190 nan 0.000 0.424 61 K N 2.023 122.432 120.400 0.013 0.000 2.555 61 K HA 0.840 5.159 4.320 -0.001 0.000 0.279 61 K C -1.054 175.545 176.600 -0.002 0.000 0.986 61 K CA -0.681 55.620 56.287 0.024 0.000 0.880 61 K CB 2.687 35.201 32.500 0.024 0.000 1.474 61 K HN 0.799 nan 8.250 nan 0.000 0.433 62 A N 1.471 124.300 122.820 0.015 0.000 2.260 62 A HA 0.476 4.796 4.320 -0.001 0.000 0.314 62 A C -0.985 176.596 177.584 -0.005 0.000 1.257 62 A CA -0.110 51.927 52.037 -0.000 0.000 0.871 62 A CB 0.480 19.492 19.000 0.020 0.000 1.166 62 A HN 0.690 nan 8.150 nan 0.000 0.522 63 E N 2.670 122.857 120.200 -0.021 0.000 2.294 63 E HA 0.290 4.639 4.350 -0.001 0.000 0.272 63 E C -0.857 175.726 176.600 -0.027 0.000 0.896 63 E CA -0.654 55.736 56.400 -0.017 0.000 0.802 63 E CB 0.570 30.262 29.700 -0.014 0.000 1.267 63 E HN 0.698 nan 8.360 nan 0.000 0.406 64 N N 2.813 121.500 118.700 -0.022 0.000 2.740 64 N HA -0.214 4.526 4.740 -0.001 0.000 0.248 64 N C 0.500 175.985 175.510 -0.042 0.000 1.062 64 N CA 1.446 54.479 53.050 -0.028 0.000 0.704 64 N CB -1.342 37.128 38.487 -0.027 0.000 0.968 64 N HN 0.985 nan 8.380 nan 0.000 0.547 65 G N -1.225 107.549 108.800 -0.043 0.000 2.168 65 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.257 65 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.257 65 G C -0.020 174.827 174.900 -0.089 0.000 0.997 65 G CA 1.103 46.167 45.100 -0.060 0.000 0.708 65 G HN 0.571 nan 8.290 nan 0.000 0.520 66 K N -0.970 119.381 120.400 -0.082 0.000 2.385 66 K HA 0.649 4.968 4.320 -0.001 0.000 0.248 66 K C -0.838 175.702 176.600 -0.101 0.000 0.955 66 K CA -1.229 54.995 56.287 -0.106 0.000 0.816 66 K CB 2.304 34.748 32.500 -0.093 0.000 1.250 66 K HN 0.081 nan 8.250 nan 0.000 0.434 67 L N 2.622 123.764 121.223 -0.136 0.000 2.278 67 L HA 0.226 4.566 4.340 -0.001 0.000 0.287 67 L C -1.128 175.651 176.870 -0.152 0.000 1.072 67 L CA -0.230 54.516 54.840 -0.156 0.000 0.819 67 L CB 1.070 42.987 42.059 -0.237 0.000 1.176 67 L HN 0.290 nan 8.230 nan 0.000 0.435 68 V N 7.401 127.239 119.914 -0.126 0.000 2.311 68 V HA 0.410 4.530 4.120 -0.001 0.000 0.275 68 V C 0.228 176.222 176.094 -0.167 0.000 1.022 68 V CA -0.393 61.839 62.300 -0.113 0.000 0.830 68 V CB 0.911 32.703 31.823 -0.053 0.000 1.012 68 V HN 0.570 nan 8.190 nan 0.000 0.452 69 I N 4.720 125.112 120.570 -0.298 0.000 2.339 69 I HA 0.430 4.600 4.170 -0.001 0.000 0.290 69 I C 0.369 176.319 176.117 -0.279 0.000 0.994 69 I CA -0.598 60.420 61.300 -0.469 0.000 1.191 69 I CB 1.388 38.641 38.000 -1.245 0.000 1.343 69 I HN 0.603 nan 8.210 nan 0.000 0.458 70 N N 5.248 123.930 118.700 -0.030 0.000 2.716 70 N HA -0.216 4.524 4.740 -0.001 0.000 0.250 70 N C 0.954 176.502 175.510 0.064 0.000 1.033 70 N CA 1.326 54.418 53.050 0.070 0.000 0.727 70 N CB -0.929 37.653 38.487 0.157 0.000 0.950 70 N HN 1.162 nan 8.380 nan 0.000 0.541 71 G N -1.343 107.475 108.800 0.029 0.000 2.205 71 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.261 71 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.261 71 G C -0.044 174.883 174.900 0.044 0.000 0.980 71 G CA 0.321 45.441 45.100 0.035 0.000 0.632 71 G HN 0.514 nan 8.290 nan 0.000 0.533 72 N N 2.521 121.262 118.700 0.069 0.000 2.414 72 N HA 0.386 5.125 4.740 -0.001 0.000 0.256 72 N C -2.679 172.861 175.510 0.051 0.000 1.029 72 N CA -0.971 52.146 53.050 0.112 0.000 0.948 72 N CB 1.885 40.554 38.487 0.303 0.000 1.102 72 N HN 0.261 nan 8.380 nan 0.000 0.496 73 P HA 0.272 nan 4.420 nan 0.000 0.276 73 P C -0.371 176.921 177.300 -0.013 0.000 1.235 73 P CA -0.043 63.048 63.100 -0.014 0.000 0.772 73 P CB 1.067 32.756 31.700 -0.018 0.000 0.871 74 I N 2.343 122.880 120.570 -0.055 0.000 2.406 74 I HA 0.203 4.372 4.170 -0.001 0.000 0.290 74 I C 0.631 176.665 176.117 -0.138 0.000 0.999 74 I CA -0.578 60.682 61.300 -0.067 0.000 1.124 74 I CB 1.858 39.810 38.000 -0.080 0.000 1.289 74 I HN 0.144 nan 8.210 nan 0.000 0.441 75 T N 6.546 121.004 114.554 -0.161 0.000 2.870 75 T HA 0.321 4.670 4.350 -0.001 0.000 0.300 75 T C 0.094 174.521 174.700 -0.455 0.000 0.989 75 T CA -0.054 61.855 62.100 -0.318 0.000 1.139 75 T CB 0.280 68.927 68.868 -0.367 0.000 0.920 75 T HN 0.157 nan 8.240 nan 0.000 0.537 76 I N 4.185 124.458 120.570 -0.494 0.000 2.336 76 I HA 0.438 4.608 4.170 -0.001 0.000 0.292 76 I C -0.339 175.449 176.117 -0.549 0.000 0.991 76 I CA -0.859 60.184 61.300 -0.429 0.000 1.227 76 I CB 0.795 38.641 38.000 -0.257 0.000 1.366 76 I HN 0.478 nan 8.210 nan 0.000 0.466 77 F N 4.218 124.081 119.950 -0.145 0.000 2.507 77 F HA 0.452 4.979 4.527 -0.001 0.000 0.327 77 F C 1.030 176.749 175.800 -0.136 0.000 1.068 77 F CA -0.562 57.333 58.000 -0.175 0.000 0.965 77 F CB 1.463 40.284 39.000 -0.298 0.000 1.192 77 F HN 0.339 nan 8.300 nan 0.000 0.476 78 Q N 0.815 120.671 119.800 0.094 0.000 2.141 78 Q HA 0.157 4.496 4.340 -0.001 0.000 0.248 78 Q C -0.616 175.356 176.000 -0.047 0.000 0.834 78 Q CA -0.123 55.679 55.803 -0.001 0.000 1.096 78 Q CB 0.845 29.574 28.738 -0.016 0.000 1.189 78 Q HN 0.553 nan 8.270 nan 0.000 0.471 79 E N 0.770 120.938 120.200 -0.053 0.000 2.331 79 E HA 0.161 4.511 4.350 -0.001 0.000 0.272 79 E C 0.823 177.377 176.600 -0.077 0.000 1.036 79 E CA -0.020 56.322 56.400 -0.096 0.000 0.864 79 E CB 1.111 30.707 29.700 -0.173 0.000 1.035 79 E HN 0.177 nan 8.360 nan 0.000 0.408 80 R N 0.849 121.305 120.500 -0.073 0.000 2.189 80 R HA 0.013 4.353 4.340 -0.001 0.000 0.203 80 R C 0.206 176.535 176.300 0.049 0.000 1.012 80 R CA 0.235 56.324 56.100 -0.019 0.000 1.015 80 R CB 0.283 30.565 30.300 -0.030 0.000 0.938 80 R HN 0.299 nan 8.270 nan 0.000 0.472 81 D N 0.943 121.321 120.400 -0.036 0.000 2.373 81 D HA 0.149 4.789 4.640 -0.001 0.000 0.227 81 D C -1.930 174.247 176.300 -0.205 0.000 1.091 81 D CA -2.746 51.198 54.000 -0.094 0.000 0.840 81 D CB 1.776 42.528 40.800 -0.080 0.000 1.060 81 D HN -0.248 nan 8.370 nan 0.000 0.502 82 P HA -0.207 nan 4.420 nan 0.000 0.216 82 P C 1.265 178.365 177.300 -0.333 0.000 1.157 82 P CA 1.621 64.436 63.100 -0.475 0.000 0.880 82 P CB 0.073 31.165 31.700 -1.015 0.000 0.791 83 S N -1.398 114.128 115.700 -0.290 0.000 2.469 83 S HA -0.109 4.361 4.470 -0.001 0.000 0.238 83 S C 1.650 176.147 174.600 -0.171 0.000 0.998 83 S CA 0.943 59.033 58.200 -0.184 0.000 0.957 83 S CB -0.774 62.340 63.200 -0.144 0.000 0.764 83 S HN 0.095 nan 8.310 nan 0.000 0.514 84 K N 1.041 121.316 120.400 -0.208 0.000 2.314 84 K HA 0.319 4.639 4.320 -0.001 0.000 0.198 84 K C 0.678 177.063 176.600 -0.357 0.000 1.045 84 K CA -0.025 56.130 56.287 -0.221 0.000 0.988 84 K CB -0.386 32.006 32.500 -0.180 0.000 0.783 84 K HN 0.502 nan 8.250 nan 0.000 0.484 85 I N 3.135 123.402 120.570 -0.504 0.000 2.741 85 I HA -0.086 4.083 4.170 -0.001 0.000 0.288 85 I C 0.686 176.209 176.117 -0.991 0.000 1.192 85 I CA 0.285 60.989 61.300 -0.992 0.000 1.426 85 I CB 0.240 37.463 38.000 -1.295 0.000 1.367 85 I HN -0.274 nan 8.210 nan 0.000 0.563 86 K N 6.909 126.601 120.400 -1.179 0.000 2.502 86 K HA 0.050 4.370 4.320 -0.001 0.000 0.244 86 K C 0.417 176.799 176.600 -0.363 0.000 1.249 86 K CA 0.053 55.992 56.287 -0.580 0.000 1.193 86 K CB -0.135 32.197 32.500 -0.280 0.000 1.674 86 K HN 0.669 nan 8.250 nan 0.000 0.302 87 W N 0.417 121.611 121.300 -0.177 0.000 2.363 87 W HA -0.168 4.492 4.660 -0.001 0.000 0.296 87 W C 2.185 178.731 176.519 0.044 0.000 1.212 87 W CA 0.870 58.211 57.345 -0.007 0.000 1.260 87 W CB -0.261 29.196 29.460 -0.006 0.000 1.131 87 W HN 0.526 nan 8.180 nan 0.000 0.530 88 G N 0.550 109.491 108.800 0.235 0.000 2.446 88 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 88 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 88 G C 1.109 176.085 174.900 0.127 0.000 1.168 88 G CA 1.568 46.758 45.100 0.149 0.000 0.771 88 G HN 0.135 nan 8.290 nan 0.000 0.551 89 D N 1.109 121.581 120.400 0.120 0.000 2.144 89 D HA -0.049 4.590 4.640 -0.001 0.000 0.199 89 D C 2.685 179.068 176.300 0.138 0.000 0.984 89 D CA 1.238 55.306 54.000 0.112 0.000 0.834 89 D CB -0.386 40.480 40.800 0.110 0.000 0.955 89 D HN 0.349 nan 8.370 nan 0.000 0.465 90 A N -0.086 122.867 122.820 0.221 0.000 2.167 90 A HA 0.324 4.644 4.320 -0.001 0.000 0.214 90 A C 1.804 179.480 177.584 0.152 0.000 1.151 90 A CA 1.237 53.396 52.037 0.203 0.000 0.735 90 A CB -0.291 18.913 19.000 0.340 0.000 0.802 90 A HN 0.280 nan 8.150 nan 0.000 0.467 91 G N -1.910 106.976 108.800 0.144 0.000 2.147 91 G HA2 0.090 4.050 3.960 -0.001 0.000 0.244 91 G HA3 0.090 4.050 3.960 -0.001 0.000 0.244 91 G C 0.282 175.226 174.900 0.074 0.000 1.005 91 G CA 0.317 45.469 45.100 0.086 0.000 0.713 91 G HN 1.589 nan 8.290 nan 0.000 0.515 92 A N -0.306 122.601 122.820 0.145 0.000 2.354 92 A HA 0.716 5.036 4.320 -0.001 0.000 0.281 92 A C 0.964 178.548 177.584 -0.001 0.000 1.174 92 A CA 0.852 52.933 52.037 0.072 0.000 0.828 92 A CB 0.576 19.675 19.000 0.165 0.000 1.099 92 A HN 0.512 nan 8.150 nan 0.000 0.516 93 E N 1.815 121.964 120.200 -0.085 0.000 2.102 93 E HA 0.016 4.366 4.350 -0.001 0.000 0.190 93 E C -0.577 176.051 176.600 0.047 0.000 0.971 93 E CA 0.631 56.983 56.400 -0.080 0.000 0.821 93 E CB 0.090 29.648 29.700 -0.236 0.000 0.777 93 E HN 0.721 nan 8.360 nan 0.000 0.460 94 Y N -0.061 120.133 120.300 -0.177 0.000 2.420 94 Y HA 0.450 5.000 4.550 -0.001 0.000 0.334 94 Y C -0.188 175.489 175.900 -0.372 0.000 1.094 94 Y CA -1.588 56.377 58.100 -0.225 0.000 1.126 94 Y CB 1.652 40.003 38.460 -0.183 0.000 1.217 94 Y HN -0.284 nan 8.280 nan 0.000 0.462 95 V N 3.343 123.082 119.914 -0.293 0.000 2.588 95 V HA 0.386 4.505 4.120 -0.001 0.000 0.304 95 V C -0.664 175.204 176.094 -0.377 0.000 1.042 95 V CA -1.031 60.905 62.300 -0.607 0.000 0.877 95 V CB 2.036 33.208 31.823 -1.085 0.000 0.996 95 V HN 0.478 nan 8.190 nan 0.000 0.425 96 V N 3.730 123.470 119.914 -0.290 0.000 2.368 96 V HA 0.300 4.420 4.120 -0.001 0.000 0.266 96 V C 0.234 176.288 176.094 -0.067 0.000 1.045 96 V CA -0.449 61.778 62.300 -0.122 0.000 0.899 96 V CB 1.298 33.096 31.823 -0.041 0.000 1.006 96 V HN 0.909 nan 8.190 nan 0.000 0.470 97 E N 4.323 124.524 120.200 0.002 0.000 1.941 97 E HA 0.214 4.564 4.350 -0.001 0.000 0.275 97 E C 0.553 177.265 176.600 0.188 0.000 1.113 97 E CA -0.081 56.408 56.400 0.148 0.000 0.878 97 E CB 0.528 30.370 29.700 0.237 0.000 1.070 97 E HN 0.688 nan 8.360 nan 0.000 0.399 98 S N 1.511 117.335 115.700 0.206 0.000 2.751 98 S HA 0.068 4.538 4.470 -0.001 0.000 0.247 98 S C 0.887 175.601 174.600 0.189 0.000 1.103 98 S CA 0.021 58.333 58.200 0.187 0.000 1.090 98 S CB -0.071 63.234 63.200 0.175 0.000 0.928 98 S HN 0.415 nan 8.310 nan 0.000 0.502 99 T N -2.845 111.835 114.554 0.210 0.000 3.037 99 T HA 0.431 4.781 4.350 -0.001 0.000 0.252 99 T C 1.748 176.477 174.700 0.047 0.000 1.073 99 T CA 0.850 63.046 62.100 0.160 0.000 1.091 99 T CB -0.466 68.522 68.868 0.199 0.000 0.935 99 T HN 1.413 nan 8.240 nan 0.000 0.488 100 G N 0.364 109.187 108.800 0.037 0.000 2.143 100 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.249 100 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.249 100 G C 0.653 175.493 174.900 -0.100 0.000 0.981 100 G CA 0.253 45.347 45.100 -0.011 0.000 0.665 100 G HN 0.719 nan 8.290 nan 0.000 0.528 101 V N -0.991 118.769 119.914 -0.257 0.000 3.556 101 V HA 0.413 4.533 4.120 -0.001 0.000 0.287 101 V C 0.294 176.003 176.094 -0.641 0.000 1.422 101 V CA 0.569 62.559 62.300 -0.517 0.000 1.038 101 V CB 0.019 31.366 31.823 -0.793 0.000 0.850 101 V HN 0.277 nan 8.190 nan 0.000 0.437 102 F N 0.608 120.616 119.950 0.097 0.000 2.564 102 F HA 0.304 4.831 4.527 -0.001 0.000 0.329 102 F C 1.439 177.293 175.800 0.090 0.000 1.458 102 F CA -0.393 57.659 58.000 0.088 0.000 1.117 102 F CB 0.191 39.253 39.000 0.104 0.000 1.383 102 F HN 0.016 nan 8.300 nan 0.000 0.571 103 T N -4.013 110.642 114.554 0.169 0.000 3.081 103 T HA 0.043 4.393 4.350 -0.001 0.000 0.250 103 T C 0.922 175.691 174.700 0.115 0.000 1.100 103 T CA 0.412 62.591 62.100 0.131 0.000 1.038 103 T CB -0.428 68.487 68.868 0.077 0.000 0.962 103 T HN 0.316 nan 8.240 nan 0.000 0.516 104 T N -0.526 114.099 114.554 0.120 0.000 2.913 104 T HA 0.450 4.800 4.350 -0.001 0.000 0.287 104 T C 1.207 175.964 174.700 0.095 0.000 1.008 104 T CA -0.748 61.407 62.100 0.091 0.000 1.067 104 T CB 1.442 70.358 68.868 0.079 0.000 0.996 104 T HN 0.124 nan 8.240 nan 0.000 0.513 105 M N 0.589 120.234 119.600 0.074 0.000 2.195 105 M HA -0.117 4.362 4.480 -0.001 0.000 0.260 105 M C 2.266 178.602 176.300 0.061 0.000 1.066 105 M CA 1.908 57.249 55.300 0.069 0.000 1.089 105 M CB -0.330 32.303 32.600 0.055 0.000 1.377 105 M HN 0.940 nan 8.290 nan 0.000 0.411 106 E N -0.036 120.196 120.200 0.055 0.000 2.046 106 E HA -0.202 4.147 4.350 -0.001 0.000 0.190 106 E C 1.817 178.439 176.600 0.037 0.000 0.982 106 E CA 1.221 57.645 56.400 0.041 0.000 0.800 106 E CB 0.036 29.759 29.700 0.037 0.000 0.756 106 E HN 0.555 nan 8.360 nan 0.000 0.449 107 K N 0.119 120.563 120.400 0.073 0.000 2.057 107 K HA -0.063 4.257 4.320 -0.001 0.000 0.206 107 K C 2.078 178.685 176.600 0.011 0.000 1.050 107 K CA 1.037 57.375 56.287 0.085 0.000 0.935 107 K CB -0.075 32.579 32.500 0.256 0.000 0.715 107 K HN 0.093 nan 8.250 nan 0.000 0.439 108 A N 1.022 123.902 122.820 0.099 0.000 2.119 108 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 108 A C 2.228 179.855 177.584 0.073 0.000 1.153 108 A CA 1.409 53.523 52.037 0.128 0.000 0.692 108 A CB -0.689 18.426 19.000 0.191 0.000 0.799 108 A HN 0.410 nan 8.150 nan 0.000 0.458 109 G N -0.627 108.190 108.800 0.027 0.000 2.534 109 G HA2 0.108 4.068 3.960 -0.001 0.000 0.217 109 G HA3 0.108 4.068 3.960 -0.001 0.000 0.217 109 G C 1.558 176.443 174.900 -0.025 0.000 1.128 109 G CA 0.991 46.104 45.100 0.022 0.000 0.784 109 G HN 0.690 nan 8.290 nan 0.000 0.542 110 A N 0.756 123.496 122.820 -0.133 0.000 1.986 110 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 110 A C 2.096 179.595 177.584 -0.142 0.000 1.171 110 A CA 1.690 53.607 52.037 -0.200 0.000 0.640 110 A CB -0.702 18.075 19.000 -0.371 0.000 0.811 110 A HN 0.463 nan 8.150 nan 0.000 0.451 111 H N -0.230 118.861 119.070 0.035 0.000 2.456 111 H HA -0.049 4.506 4.556 -0.001 0.000 0.296 111 H C 1.944 177.357 175.328 0.141 0.000 1.079 111 H CA 1.477 57.625 56.048 0.166 0.000 1.322 111 H CB -0.309 29.505 29.762 0.087 0.000 1.388 111 H HN 0.481 nan 8.280 nan 0.000 0.538 112 L N 0.415 121.731 121.223 0.156 0.000 2.141 112 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 112 L C 2.417 179.341 176.870 0.089 0.000 1.094 112 L CA 0.940 55.843 54.840 0.106 0.000 0.763 112 L CB -0.378 41.718 42.059 0.063 0.000 0.908 112 L HN 0.241 nan 8.230 nan 0.000 0.437 113 Q N -0.118 119.718 119.800 0.059 0.000 2.224 113 Q HA -0.116 4.224 4.340 -0.001 0.000 0.203 113 Q C 2.202 178.224 176.000 0.036 0.000 0.970 113 Q CA 1.241 57.060 55.803 0.026 0.000 0.865 113 Q CB -0.242 28.487 28.738 -0.014 0.000 0.922 113 Q HN 0.598 nan 8.270 nan 0.000 0.445 114 G N -0.575 108.279 108.800 0.090 0.000 2.650 114 G HA2 0.147 4.106 3.960 -0.001 0.000 0.214 114 G HA3 0.147 4.106 3.960 -0.001 0.000 0.214 114 G C 0.867 175.842 174.900 0.125 0.000 1.136 114 G CA 0.483 45.624 45.100 0.069 0.000 0.789 114 G HN 0.482 nan 8.290 nan 0.000 0.536 115 G N -1.698 107.194 108.800 0.153 0.000 2.205 115 G HA2 0.217 4.177 3.960 -0.001 0.000 0.180 115 G HA3 0.217 4.177 3.960 -0.001 0.000 0.180 115 G C 0.411 175.399 174.900 0.146 0.000 1.004 115 G CA 0.096 45.275 45.100 0.131 0.000 0.670 115 G HN 1.130 nan 8.290 nan 0.000 0.496 116 A N -0.197 122.724 122.820 0.169 0.000 2.351 116 A HA 0.760 5.080 4.320 -0.001 0.000 0.257 116 A C 1.155 178.775 177.584 0.060 0.000 1.087 116 A CA 0.928 53.003 52.037 0.064 0.000 0.798 116 A CB 0.637 19.591 19.000 -0.078 0.000 1.033 116 A HN 0.168 nan 8.150 nan 0.000 0.488 117 K N -0.040 120.399 120.400 0.065 0.000 2.276 117 K HA 0.187 4.507 4.320 -0.001 0.000 0.198 117 K C 0.470 177.117 176.600 0.078 0.000 1.052 117 K CA 1.067 57.406 56.287 0.087 0.000 0.984 117 K CB 0.314 32.883 32.500 0.116 0.000 0.836 117 K HN 0.706 nan 8.250 nan 0.000 0.490 118 R N -0.532 120.008 120.500 0.067 0.000 2.740 118 R HA 0.553 4.893 4.340 -0.001 0.000 0.273 118 R C -1.452 174.775 176.300 -0.121 0.000 0.998 118 R CA -0.858 55.207 56.100 -0.059 0.000 0.900 118 R CB 2.539 32.682 30.300 -0.262 0.000 1.223 118 R HN -0.260 nan 8.270 nan 0.000 0.466 119 V N 2.848 122.691 119.914 -0.118 0.000 2.638 119 V HA 0.480 4.600 4.120 -0.001 0.000 0.306 119 V C -0.927 175.111 176.094 -0.094 0.000 1.052 119 V CA -0.803 61.433 62.300 -0.107 0.000 0.885 119 V CB 2.002 33.827 31.823 0.003 0.000 0.999 119 V HN 0.515 nan 8.190 nan 0.000 0.424 120 I N 5.331 125.836 120.570 -0.107 0.000 2.382 120 I HA 0.448 4.618 4.170 -0.001 0.000 0.285 120 I C -0.077 176.050 176.117 0.017 0.000 1.007 120 I CA -0.089 61.173 61.300 -0.063 0.000 1.142 120 I CB 1.435 39.362 38.000 -0.121 0.000 1.289 120 I HN 0.410 nan 8.210 nan 0.000 0.453 121 I N 4.977 125.592 120.570 0.076 0.000 2.396 121 I HA 0.099 4.269 4.170 -0.001 0.000 0.289 121 I C 1.011 177.222 176.117 0.156 0.000 1.056 121 I CA -0.055 61.319 61.300 0.124 0.000 1.365 121 I CB 0.924 39.005 38.000 0.135 0.000 1.407 121 I HN 0.701 nan 8.210 nan 0.000 0.509 122 S N 5.149 120.961 115.700 0.187 0.000 2.871 122 S HA 0.585 5.055 4.470 -0.001 0.000 0.254 122 S C 0.143 174.913 174.600 0.283 0.000 1.088 122 S CA -0.276 58.114 58.200 0.318 0.000 1.166 122 S CB -0.302 63.090 63.200 0.320 0.000 0.826 122 S HN 0.753 nan 8.310 nan 0.000 0.471 123 A N 0.735 123.675 122.820 0.201 0.000 2.564 123 A HA 0.796 5.116 4.320 -0.001 0.000 0.291 123 A C -3.337 174.304 177.584 0.095 0.000 1.102 123 A CA -1.646 50.445 52.037 0.089 0.000 0.660 123 A CB 0.160 19.187 19.000 0.044 0.000 1.283 123 A HN 0.311 nan 8.150 nan 0.000 0.430 124 P HA 0.390 nan 4.420 nan 0.000 0.272 124 P C -0.437 176.891 177.300 0.047 0.000 1.230 124 P CA 0.026 63.153 63.100 0.045 0.000 0.788 124 P CB 1.042 32.751 31.700 0.014 0.000 0.949 125 S N 0.293 116.019 115.700 0.043 0.000 2.536 125 S HA 0.585 5.054 4.470 -0.001 0.000 0.287 125 S C 0.918 175.533 174.600 0.026 0.000 1.101 125 S CA -0.256 57.971 58.200 0.045 0.000 0.950 125 S CB 1.012 64.250 63.200 0.063 0.000 1.056 125 S HN 0.349 nan 8.310 nan 0.000 0.481 126 A N 2.716 125.552 122.820 0.026 0.000 1.969 126 A HA -0.008 4.312 4.320 -0.001 0.000 0.218 126 A C 1.248 178.839 177.584 0.013 0.000 1.169 126 A CA 2.152 54.197 52.037 0.015 0.000 0.635 126 A CB -0.531 18.479 19.000 0.016 0.000 0.810 126 A HN 0.915 nan 8.150 nan 0.000 0.445 127 D N -1.826 118.587 120.400 0.023 0.000 2.415 127 D HA 0.380 5.019 4.640 -0.001 0.000 0.269 127 D C 0.765 177.080 176.300 0.026 0.000 1.099 127 D CA 0.390 54.402 54.000 0.020 0.000 0.865 127 D CB -0.687 40.127 40.800 0.024 0.000 1.359 127 D HN 0.333 nan 8.370 nan 0.000 0.506 128 A N 1.315 124.161 122.820 0.042 0.000 2.462 128 A HA 0.479 4.799 4.320 -0.001 0.000 0.243 128 A C -2.310 175.300 177.584 0.042 0.000 1.076 128 A CA -0.875 51.199 52.037 0.061 0.000 0.773 128 A CB -0.247 18.805 19.000 0.087 0.000 1.010 128 A HN 0.013 nan 8.150 nan 0.000 0.493 129 P HA 0.115 nan 4.420 nan 0.000 0.263 129 P C -0.423 176.797 177.300 -0.133 0.000 1.195 129 P CA 0.703 63.773 63.100 -0.051 0.000 0.762 129 P CB 0.321 32.074 31.700 0.088 0.000 0.799 130 M N 3.545 122.956 119.600 -0.314 0.000 2.318 130 M HA 0.463 4.942 4.480 -0.001 0.000 0.347 130 M C -0.411 175.545 176.300 -0.574 0.000 1.175 130 M CA -0.052 55.107 55.300 -0.235 0.000 1.075 130 M CB 0.710 33.246 32.600 -0.107 0.000 1.614 130 M HN 0.202 nan 8.290 nan 0.000 0.456 131 F N 0.564 120.545 119.950 0.051 0.000 2.588 131 F HA 0.716 5.243 4.527 -0.001 0.000 0.314 131 F C -0.520 175.298 175.800 0.031 0.000 1.069 131 F CA -0.953 57.077 58.000 0.050 0.000 0.931 131 F CB 1.915 40.950 39.000 0.058 0.000 1.260 131 F HN 0.130 nan 8.300 nan 0.000 0.465 132 V N 3.460 123.502 119.914 0.212 0.000 2.524 132 V HA 0.259 4.379 4.120 -0.001 0.000 0.297 132 V C -0.243 175.908 176.094 0.094 0.000 1.035 132 V CA -0.928 61.439 62.300 0.112 0.000 0.867 132 V CB 1.636 33.503 31.823 0.075 0.000 1.004 132 V HN 0.628 nan 8.190 nan 0.000 0.426 133 M N 3.186 122.775 119.600 -0.017 0.000 2.261 133 M HA 0.182 4.661 4.480 -0.001 0.000 0.350 133 M C 1.485 177.741 176.300 -0.073 0.000 1.343 133 M CA 1.652 56.843 55.300 -0.182 0.000 1.003 133 M CB -0.472 31.972 32.600 -0.259 0.000 1.848 133 M HN 1.163 nan 8.290 nan 0.000 0.456 134 G N 2.837 111.625 108.800 -0.020 0.000 2.179 134 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.260 134 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.260 134 G C 0.520 175.504 174.900 0.140 0.000 0.977 134 G CA 0.355 45.518 45.100 0.104 0.000 0.641 134 G HN 0.560 nan 8.290 nan 0.000 0.533 135 V N 0.180 120.193 119.914 0.164 0.000 3.058 135 V HA 0.248 4.368 4.120 -0.001 0.000 0.233 135 V C 1.335 177.493 176.094 0.106 0.000 1.255 135 V CA 1.586 63.950 62.300 0.107 0.000 1.267 135 V CB 0.463 32.329 31.823 0.072 0.000 1.049 135 V HN 0.740 nan 8.190 nan 0.000 0.486 136 N N -0.112 118.687 118.700 0.164 0.000 2.261 136 N HA -0.042 4.698 4.740 -0.001 0.000 0.241 136 N C 1.155 176.834 175.510 0.282 0.000 1.374 136 N CA 0.188 53.328 53.050 0.149 0.000 0.802 136 N CB -0.650 37.896 38.487 0.099 0.000 1.339 136 N HN 0.630 nan 8.380 nan 0.000 0.498 137 H N 0.400 119.543 119.070 0.122 0.000 2.457 137 H HA 0.132 4.688 4.556 -0.001 0.000 0.294 137 H C 0.545 175.889 175.328 0.025 0.000 1.064 137 H CA 0.831 56.905 56.048 0.043 0.000 1.330 137 H CB 0.035 29.645 29.762 -0.253 0.000 1.395 137 H HN 0.069 nan 8.280 nan 0.000 0.541 138 E N 1.725 121.599 120.200 -0.543 0.000 2.209 138 E HA -0.112 4.238 4.350 -0.001 0.000 0.196 138 E C 1.571 178.194 176.600 0.037 0.000 0.993 138 E CA 0.616 56.854 56.400 -0.270 0.000 0.819 138 E CB -0.096 29.441 29.700 -0.273 0.000 0.745 138 E HN 0.617 nan 8.360 nan 0.000 0.477 139 K N 0.212 120.693 120.400 0.135 0.000 2.551 139 K HA -0.049 4.271 4.320 -0.001 0.000 0.192 139 K C 0.476 177.261 176.600 0.308 0.000 1.027 139 K CA -0.158 56.259 56.287 0.216 0.000 1.059 139 K CB -0.102 32.541 32.500 0.238 0.000 0.831 139 K HN 0.095 nan 8.250 nan 0.000 0.508 140 Y N 2.191 122.543 120.300 0.087 0.000 2.299 140 Y HA 0.118 4.668 4.550 -0.001 0.000 0.326 140 Y C -0.371 175.498 175.900 -0.052 0.000 1.164 140 Y CA -0.926 57.087 58.100 -0.145 0.000 1.234 140 Y CB 0.705 38.859 38.460 -0.510 0.000 1.219 140 Y HN 0.129 nan 8.280 nan 0.000 0.497 141 D N 1.732 121.480 120.400 -1.085 0.000 2.579 141 D HA 0.237 4.877 4.640 -0.001 0.000 0.257 141 D C -0.378 175.351 176.300 -0.952 0.000 1.176 141 D CA -0.783 52.744 54.000 -0.788 0.000 0.914 141 D CB 0.730 41.337 40.800 -0.321 0.000 1.431 141 D HN 0.445 nan 8.370 nan 0.000 0.454 142 N N -0.215 118.208 118.700 -0.461 0.000 2.519 142 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 142 N C 1.391 176.797 175.510 -0.172 0.000 1.062 142 N CA 1.153 54.055 53.050 -0.247 0.000 0.910 142 N CB -0.233 38.192 38.487 -0.104 0.000 0.958 142 N HN 0.593 nan 8.380 nan 0.000 0.445 143 S N 0.002 115.591 115.700 -0.184 0.000 2.561 143 S HA 0.047 4.516 4.470 -0.001 0.000 0.225 143 S C 0.758 175.313 174.600 -0.076 0.000 0.977 143 S CA -0.113 58.027 58.200 -0.099 0.000 0.926 143 S CB -0.260 62.893 63.200 -0.078 0.000 0.769 143 S HN 0.155 nan 8.310 nan 0.000 0.533 144 L N 1.499 122.648 121.223 -0.123 0.000 2.260 144 L HA 0.456 4.796 4.340 -0.001 0.000 0.289 144 L C 0.898 177.788 176.870 0.033 0.000 1.057 144 L CA -0.678 54.149 54.840 -0.021 0.000 0.811 144 L CB 1.191 43.255 42.059 0.009 0.000 1.184 144 L HN -0.008 nan 8.230 nan 0.000 0.429 145 K N 2.870 123.291 120.400 0.036 0.000 2.242 145 K HA 0.346 4.666 4.320 -0.001 0.000 0.200 145 K C 0.096 176.712 176.600 0.028 0.000 1.050 145 K CA 0.783 57.087 56.287 0.029 0.000 0.981 145 K CB 0.398 32.915 32.500 0.028 0.000 0.795 145 K HN 0.420 nan 8.250 nan 0.000 0.477 146 I N 2.358 122.962 120.570 0.056 0.000 2.439 146 I HA 0.355 4.525 4.170 -0.001 0.000 0.285 146 I C -0.525 175.659 176.117 0.112 0.000 1.021 146 I CA -0.890 60.449 61.300 0.066 0.000 1.091 146 I CB 1.403 39.446 38.000 0.070 0.000 1.242 146 I HN -0.037 nan 8.210 nan 0.000 0.439 147 I N 1.926 122.565 120.570 0.114 0.000 3.239 147 I HA 0.777 4.946 4.170 -0.001 0.000 0.314 147 I C -0.661 175.558 176.117 0.170 0.000 1.126 147 I CA -0.659 60.767 61.300 0.209 0.000 0.973 147 I CB 2.379 40.550 38.000 0.285 0.000 1.252 147 I HN 0.450 nan 8.210 nan 0.000 0.463 148 S N 0.965 116.802 115.700 0.228 0.000 2.526 148 S HA 0.366 4.836 4.470 -0.001 0.000 0.293 148 S C -0.278 174.449 174.600 0.212 0.000 1.092 148 S CA -0.787 57.518 58.200 0.175 0.000 0.980 148 S CB 1.449 64.724 63.200 0.126 0.000 1.048 148 S HN 0.861 nan 8.310 nan 0.000 0.483 149 N N 2.546 121.354 118.700 0.180 0.000 2.295 149 N HA 0.350 5.089 4.740 -0.001 0.000 0.221 149 N C 0.597 176.249 175.510 0.236 0.000 1.129 149 N CA 0.436 53.581 53.050 0.157 0.000 0.836 149 N CB -0.081 38.409 38.487 0.004 0.000 1.040 149 N HN 0.924 nan 8.380 nan 0.000 0.494 150 A N 0.383 123.326 122.820 0.205 0.000 6.088 150 A HA -0.231 4.089 4.320 -0.001 0.000 0.261 150 A C 0.143 177.861 177.584 0.224 0.000 2.138 150 A CA 0.654 52.794 52.037 0.171 0.000 0.708 150 A CB -1.852 17.226 19.000 0.131 0.000 1.068 150 A HN 0.593 nan 8.150 nan 0.000 0.364 151 S N -1.558 114.221 115.700 0.132 0.000 2.704 151 S HA 0.541 5.010 4.470 -0.001 0.000 0.305 151 S C 1.413 176.029 174.600 0.027 0.000 1.107 151 S CA 0.264 58.454 58.200 -0.016 0.000 0.993 151 S CB 1.005 64.185 63.200 -0.033 0.000 1.110 151 S HN 2.372 nan 8.310 nan 0.000 0.534 152 C N 0.418 119.632 119.300 -0.144 0.000 2.398 152 C HA -0.050 4.409 4.460 -0.001 0.000 0.276 152 C C 2.553 177.654 174.990 0.185 0.000 1.222 152 C CA 1.412 60.514 59.018 0.141 0.000 1.746 152 C CB -2.359 25.520 27.740 0.231 0.000 2.039 152 C HN 0.918 nan 8.230 nan 0.000 0.470 153 T N 1.045 115.686 114.554 0.145 0.000 2.821 153 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 153 T C 1.818 176.440 174.700 -0.129 0.000 1.046 153 T CA 2.204 64.278 62.100 -0.043 0.000 1.139 153 T CB -0.653 68.268 68.868 0.089 0.000 0.871 153 T HN 0.706 nan 8.240 nan 0.000 0.454 154 T N 2.105 116.642 114.554 -0.028 0.000 2.867 154 T HA -0.053 4.297 4.350 -0.001 0.000 0.268 154 T C 1.863 176.554 174.700 -0.016 0.000 1.057 154 T CA 0.999 63.087 62.100 -0.021 0.000 1.136 154 T CB -0.387 68.490 68.868 0.016 0.000 0.874 154 T HN 0.367 nan 8.240 nan 0.000 0.466 155 N N -0.117 118.601 118.700 0.030 0.000 2.512 155 N HA 0.002 4.742 4.740 -0.001 0.000 0.183 155 N C 1.772 177.261 175.510 -0.036 0.000 1.073 155 N CA 0.333 53.411 53.050 0.047 0.000 0.911 155 N CB -0.182 38.399 38.487 0.156 0.000 0.964 155 N HN 0.393 nan 8.380 nan 0.000 0.447 156 C N -0.863 118.322 119.300 -0.192 0.000 2.541 156 C HA 0.247 4.707 4.460 -0.001 0.000 0.284 156 C C 2.319 177.204 174.990 -0.176 0.000 1.341 156 C CA -0.115 58.720 59.018 -0.304 0.000 1.732 156 C CB -0.986 26.200 27.740 -0.923 0.000 2.126 156 C HN 0.408 nan 8.230 nan 0.000 0.505 157 L N 2.310 123.432 121.223 -0.168 0.000 2.027 157 L HA 0.155 4.494 4.340 -0.001 0.000 0.206 157 L C 2.702 179.552 176.870 -0.033 0.000 1.074 157 L CA 2.580 57.370 54.840 -0.084 0.000 0.745 157 L CB -1.169 40.844 42.059 -0.077 0.000 0.898 157 L HN 0.397 nan 8.230 nan 0.000 0.433 158 A N 0.156 122.959 122.820 -0.028 0.000 1.869 158 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 158 A C 0.172 177.764 177.584 0.013 0.000 1.203 158 A CA 2.413 54.447 52.037 -0.005 0.000 0.638 158 A CB -2.224 16.777 19.000 0.002 0.000 0.831 158 A HN 0.437 nan 8.150 nan 0.000 0.450 159 P HA -0.165 nan 4.420 nan 0.000 0.215 159 P C 1.735 179.058 177.300 0.037 0.000 1.157 159 P CA 1.229 64.349 63.100 0.035 0.000 0.874 159 P CB -0.115 31.612 31.700 0.045 0.000 0.790 160 L N -0.392 120.856 121.223 0.042 0.000 2.017 160 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 160 L C 2.225 179.128 176.870 0.055 0.000 1.073 160 L CA 2.153 57.029 54.840 0.059 0.000 0.745 160 L CB -1.612 40.502 42.059 0.093 0.000 0.894 160 L HN -0.119 nan 8.230 nan 0.000 0.432 161 A N -0.377 122.471 122.820 0.046 0.000 1.902 161 A HA -0.283 4.037 4.320 -0.001 0.000 0.217 161 A C 2.437 180.066 177.584 0.075 0.000 1.181 161 A CA 2.047 54.117 52.037 0.054 0.000 0.623 161 A CB -0.685 18.325 19.000 0.018 0.000 0.818 161 A HN 0.562 nan 8.150 nan 0.000 0.443 162 K N -0.189 120.243 120.400 0.053 0.000 2.001 162 K HA -0.151 4.169 4.320 -0.001 0.000 0.214 162 K C 1.808 178.439 176.600 0.051 0.000 1.050 162 K CA 2.072 58.396 56.287 0.063 0.000 0.934 162 K CB -0.459 32.066 32.500 0.040 0.000 0.718 162 K HN 0.192 nan 8.250 nan 0.000 0.443 163 V N 1.877 121.800 119.914 0.017 0.000 2.287 163 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 163 V C 2.465 178.534 176.094 -0.042 0.000 1.053 163 V CA 1.615 63.895 62.300 -0.033 0.000 1.027 163 V CB -0.469 31.326 31.823 -0.047 0.000 0.646 163 V HN 0.384 nan 8.190 nan 0.000 0.447 164 I N -0.233 120.365 120.570 0.045 0.000 2.315 164 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 164 I C 2.397 178.601 176.117 0.145 0.000 1.117 164 I CA 2.038 63.427 61.300 0.148 0.000 1.404 164 I CB -1.350 36.767 38.000 0.195 0.000 1.071 164 I HN 0.453 nan 8.210 nan 0.000 0.419 165 H N 1.459 120.544 119.070 0.024 0.000 2.333 165 H HA -0.123 4.432 4.556 -0.001 0.000 0.302 165 H C 1.742 177.041 175.328 -0.049 0.000 1.075 165 H CA 1.796 57.853 56.048 0.014 0.000 1.348 165 H CB -0.012 29.757 29.762 0.013 0.000 1.393 165 H HN 0.162 nan 8.280 nan 0.000 0.509 166 D N -0.261 120.071 120.400 -0.114 0.000 2.182 166 D HA -0.154 4.486 4.640 -0.001 0.000 0.201 166 D C 1.579 177.695 176.300 -0.307 0.000 0.986 166 D CA 0.971 54.849 54.000 -0.203 0.000 0.847 166 D CB -0.112 40.616 40.800 -0.119 0.000 0.942 166 D HN 0.484 nan 8.370 nan 0.000 0.467 167 N N -1.139 117.298 118.700 -0.438 0.000 2.402 167 N HA 0.009 4.749 4.740 -0.001 0.000 0.174 167 N C 0.668 175.604 175.510 -0.956 0.000 1.027 167 N CA 0.460 53.032 53.050 -0.797 0.000 0.891 167 N CB 0.448 38.219 38.487 -1.194 0.000 1.016 167 N HN 0.174 nan 8.380 nan 0.000 0.439 168 F N -0.475 119.443 119.950 -0.053 0.000 2.880 168 F HA 0.359 4.885 4.527 -0.001 0.000 0.346 168 F C 0.866 176.653 175.800 -0.021 0.000 1.054 168 F CA -0.164 57.825 58.000 -0.017 0.000 1.151 168 F CB 0.233 39.247 39.000 0.023 0.000 1.066 168 F HN -0.186 nan 8.300 nan 0.000 0.566 169 G N 2.399 111.215 108.800 0.027 0.000 3.285 169 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.685 169 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.685 169 G C -0.707 174.347 174.900 0.257 0.000 0.938 169 G CA -0.825 44.269 45.100 -0.010 0.000 0.778 169 G HN 0.222 nan 8.290 nan 0.000 0.515 170 I N 3.242 124.116 120.570 0.507 0.000 2.297 170 I HA 0.149 4.318 4.170 -0.001 0.000 0.291 170 I C 1.765 178.001 176.117 0.198 0.000 1.033 170 I CA -0.865 60.610 61.300 0.292 0.000 1.253 170 I CB 1.308 39.430 38.000 0.204 0.000 1.396 170 I HN 0.354 nan 8.210 nan 0.000 0.476 171 V N 5.622 125.623 119.914 0.145 0.000 2.323 171 V HA -0.107 4.013 4.120 -0.001 0.000 0.244 171 V C 0.655 176.791 176.094 0.069 0.000 1.041 171 V CA 1.437 63.794 62.300 0.094 0.000 1.025 171 V CB -0.689 31.175 31.823 0.068 0.000 0.656 171 V HN 0.920 nan 8.190 nan 0.000 0.451 172 E N -1.355 118.894 120.200 0.081 0.000 2.388 172 E HA 0.608 4.958 4.350 -0.001 0.000 0.280 172 E C -0.641 176.012 176.600 0.089 0.000 1.019 172 E CA -0.515 55.923 56.400 0.064 0.000 0.806 172 E CB 1.874 31.606 29.700 0.053 0.000 1.246 172 E HN 0.171 nan 8.360 nan 0.000 0.443 173 G N 1.229 110.068 108.800 0.065 0.000 2.733 173 G HA2 0.587 4.547 3.960 -0.001 0.000 0.297 173 G HA3 0.587 4.547 3.960 -0.001 0.000 0.297 173 G C -1.610 173.317 174.900 0.046 0.000 1.422 173 G CA -0.823 44.319 45.100 0.070 0.000 0.942 173 G HN 0.355 nan 8.290 nan 0.000 0.510 174 L N 1.118 122.370 121.223 0.048 0.000 2.386 174 L HA 0.747 5.086 4.340 -0.001 0.000 0.271 174 L C -0.042 176.837 176.870 0.014 0.000 0.993 174 L CA -0.916 53.941 54.840 0.029 0.000 0.819 174 L CB 2.302 44.388 42.059 0.043 0.000 1.294 174 L HN 0.813 nan 8.230 nan 0.000 0.414 175 M N 1.036 120.637 119.600 0.001 0.000 2.644 175 M HA 0.795 5.274 4.480 -0.001 0.000 0.304 175 M C -0.978 175.319 176.300 -0.006 0.000 1.215 175 M CA -0.133 55.164 55.300 -0.005 0.000 0.871 175 M CB 2.370 34.964 32.600 -0.011 0.000 1.740 175 M HN 0.260 nan 8.290 nan 0.000 0.464 176 T N 0.707 115.265 114.554 0.006 0.000 2.893 176 T HA 0.638 4.987 4.350 -0.001 0.000 0.293 176 T C -1.302 173.429 174.700 0.052 0.000 1.027 176 T CA -0.614 61.502 62.100 0.027 0.000 0.988 176 T CB 1.860 70.777 68.868 0.082 0.000 1.043 176 T HN 0.826 nan 8.240 nan 0.000 0.461 177 T N 2.106 116.710 114.554 0.083 0.000 2.840 177 T HA 0.523 4.872 4.350 -0.001 0.000 0.287 177 T C -0.758 174.054 174.700 0.187 0.000 0.991 177 T CA -0.480 61.703 62.100 0.138 0.000 0.964 177 T CB 0.553 69.546 68.868 0.207 0.000 0.954 177 T HN 0.329 nan 8.240 nan 0.000 0.438 178 V N 6.696 126.697 119.914 0.145 0.000 2.353 178 V HA 0.319 4.439 4.120 -0.001 0.000 0.264 178 V C 0.113 176.276 176.094 0.116 0.000 1.049 178 V CA -0.552 61.838 62.300 0.150 0.000 0.896 178 V CB -0.175 31.681 31.823 0.055 0.000 1.025 178 V HN 0.909 nan 8.190 nan 0.000 0.475 179 H N 3.249 122.361 119.070 0.070 0.000 2.472 179 H HA 0.729 5.284 4.556 -0.001 0.000 0.338 179 H C 0.327 175.664 175.328 0.015 0.000 1.133 179 H CA 0.043 56.103 56.048 0.022 0.000 1.216 179 H CB 1.549 31.337 29.762 0.044 0.000 1.497 179 H HN 0.785 nan 8.280 nan 0.000 0.500 180 A N 4.295 127.044 122.820 -0.119 0.000 2.346 180 A HA 0.310 4.629 4.320 -0.001 0.000 0.252 180 A C 0.353 178.040 177.584 0.172 0.000 1.089 180 A CA -0.429 51.613 52.037 0.008 0.000 0.797 180 A CB -0.238 18.710 19.000 -0.086 0.000 1.047 180 A HN 0.832 nan 8.150 nan 0.000 0.494 181 I N -0.844 119.786 120.570 0.101 0.000 3.060 181 I HA 0.531 4.701 4.170 -0.001 0.000 0.285 181 I C 0.357 176.535 176.117 0.101 0.000 1.190 181 I CA 0.189 61.548 61.300 0.098 0.000 1.363 181 I CB 0.575 38.608 38.000 0.055 0.000 1.396 181 I HN 0.732 nan 8.210 nan 0.000 0.607 182 T N 0.713 115.313 114.554 0.076 0.000 2.838 182 T HA 0.626 4.976 4.350 -0.001 0.000 0.292 182 T C 0.713 175.433 174.700 0.035 0.000 1.113 182 T CA -0.361 61.777 62.100 0.062 0.000 1.008 182 T CB 1.383 70.285 68.868 0.056 0.000 1.259 182 T HN 0.800 nan 8.240 nan 0.000 0.520 183 A N 0.362 123.199 122.820 0.029 0.000 2.084 183 A HA -0.003 4.316 4.320 -0.001 0.000 0.221 183 A C 2.196 179.786 177.584 0.009 0.000 1.161 183 A CA 2.304 54.352 52.037 0.020 0.000 0.653 183 A CB -1.711 17.301 19.000 0.020 0.000 0.802 183 A HN 0.895 nan 8.150 nan 0.000 0.457 184 T N 0.043 114.601 114.554 0.006 0.000 2.867 184 T HA -0.054 4.296 4.350 -0.001 0.000 0.268 184 T C 1.126 175.828 174.700 0.003 0.000 1.057 184 T CA 0.939 63.038 62.100 -0.002 0.000 1.136 184 T CB -0.102 68.759 68.868 -0.011 0.000 0.874 184 T HN 0.674 nan 8.240 nan 0.000 0.466 185 Q N 0.779 120.586 119.800 0.011 0.000 2.407 185 Q HA 0.275 4.614 4.340 -0.001 0.000 0.214 185 Q C -0.218 175.789 176.000 0.012 0.000 1.043 185 Q CA -0.294 55.518 55.803 0.015 0.000 0.983 185 Q CB 0.564 29.316 28.738 0.024 0.000 1.211 185 Q HN 0.036 nan 8.270 nan 0.000 0.564 186 K N 0.544 120.951 120.400 0.011 0.000 2.203 186 K HA 0.197 4.517 4.320 -0.001 0.000 0.251 186 K C 0.778 177.383 176.600 0.008 0.000 0.944 186 K CA -0.264 56.026 56.287 0.006 0.000 0.829 186 K CB 1.535 34.035 32.500 0.000 0.000 1.125 186 K HN 0.781 nan 8.250 nan 0.000 0.430 187 T N -2.481 112.077 114.554 0.006 0.000 2.904 187 T HA -0.011 4.338 4.350 -0.001 0.000 0.267 187 T C 1.166 175.868 174.700 0.003 0.000 1.059 187 T CA 0.714 62.818 62.100 0.006 0.000 1.137 187 T CB -0.325 68.547 68.868 0.007 0.000 0.879 187 T HN 0.436 nan 8.240 nan 0.000 0.467 188 V N -2.327 117.587 119.914 -0.001 0.000 3.159 188 V HA 0.566 4.686 4.120 -0.001 0.000 0.308 188 V C -1.624 174.464 176.094 -0.009 0.000 1.190 188 V CA -1.655 60.642 62.300 -0.004 0.000 1.037 188 V CB 1.587 33.405 31.823 -0.007 0.000 1.060 188 V HN -0.081 nan 8.190 nan 0.000 0.437 189 D N 1.927 122.319 120.400 -0.014 0.000 2.570 189 D HA 0.473 5.113 4.640 -0.001 0.000 0.243 189 D C 0.421 176.701 176.300 -0.033 0.000 1.171 189 D CA 2.062 56.048 54.000 -0.024 0.000 0.879 189 D CB 0.540 41.322 40.800 -0.030 0.000 1.143 189 D HN 1.208 nan 8.370 nan 0.000 0.511 190 G N 1.917 110.695 108.800 -0.036 0.000 2.687 190 G HA2 0.510 4.470 3.960 -0.001 0.000 0.291 190 G HA3 0.510 4.470 3.960 -0.001 0.000 0.291 190 G C -2.949 171.921 174.900 -0.051 0.000 1.420 190 G CA -1.183 43.892 45.100 -0.042 0.000 0.796 190 G HN 0.128 nan 8.290 nan 0.000 0.485 191 P HA 0.227 nan 4.420 nan 0.000 0.260 191 P C -0.024 177.265 177.300 -0.017 0.000 1.207 191 P CA 0.255 63.326 63.100 -0.048 0.000 0.780 191 P CB 0.949 32.628 31.700 -0.036 0.000 0.789 192 S N 3.258 118.958 115.700 -0.001 0.000 2.545 192 S HA 0.423 4.892 4.470 -0.001 0.000 0.275 192 S C 0.764 175.397 174.600 0.054 0.000 1.299 192 S CA -0.532 57.690 58.200 0.036 0.000 1.048 192 S CB 0.083 63.328 63.200 0.075 0.000 0.938 192 S HN 0.460 nan 8.310 nan 0.000 0.496 193 G N 3.225 112.047 108.800 0.037 0.000 2.621 193 G HA2 0.470 4.430 3.960 -0.001 0.000 0.306 193 G HA3 0.470 4.430 3.960 -0.001 0.000 0.306 193 G C 0.296 175.223 174.900 0.046 0.000 0.893 193 G CA -0.310 44.810 45.100 0.034 0.000 1.486 193 G HN 0.829 nan 8.290 nan 0.000 0.477 194 K N 0.176 120.622 120.400 0.076 0.000 8.078 194 K HA -0.160 4.159 4.320 -0.001 0.000 0.190 194 K C 0.293 176.954 176.600 0.103 0.000 1.599 194 K CA 0.390 56.716 56.287 0.065 0.000 0.932 194 K CB -1.452 31.064 32.500 0.026 0.000 0.361 194 K HN 0.342 nan 8.250 nan 0.000 0.423 195 L N 1.727 122.998 121.223 0.081 0.000 2.305 195 L HA 0.148 4.488 4.340 -0.001 0.000 0.281 195 L C 0.923 177.934 176.870 0.234 0.000 1.085 195 L CA -0.323 54.574 54.840 0.095 0.000 0.813 195 L CB 0.502 42.577 42.059 0.028 0.000 1.157 195 L HN 0.455 nan 8.230 nan 0.000 0.436 196 W N 2.390 123.684 121.300 -0.010 0.000 2.308 196 W HA -0.170 4.490 4.660 -0.001 0.000 0.301 196 W C 2.362 178.880 176.519 -0.002 0.000 1.220 196 W CA 0.972 58.314 57.345 -0.005 0.000 1.240 196 W CB -0.483 28.975 29.460 -0.004 0.000 1.142 196 W HN 0.563 nan 8.180 nan 0.000 0.521 197 R N -0.471 120.166 120.500 0.228 0.000 2.115 197 R HA -0.092 4.248 4.340 -0.001 0.000 0.226 197 R C 1.417 177.771 176.300 0.090 0.000 1.100 197 R CA 1.276 57.456 56.100 0.132 0.000 0.980 197 R CB -0.666 29.695 30.300 0.102 0.000 0.875 197 R HN 0.143 nan 8.270 nan 0.000 0.445 198 D N 0.180 120.631 120.400 0.085 0.000 2.350 198 D HA -0.072 4.568 4.640 -0.001 0.000 0.216 198 D C 1.578 177.904 176.300 0.043 0.000 0.968 198 D CA 1.024 55.057 54.000 0.055 0.000 0.894 198 D CB 0.010 40.836 40.800 0.042 0.000 0.909 198 D HN 0.406 nan 8.370 nan 0.000 0.520 199 G N 0.187 109.014 108.800 0.044 0.000 2.939 199 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.210 199 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.210 199 G C 0.866 175.768 174.900 0.003 0.000 1.160 199 G CA -0.269 44.839 45.100 0.014 0.000 0.770 199 G HN 0.001 nan 8.290 nan 0.000 0.543 200 R N 0.820 121.330 120.500 0.016 0.000 2.539 200 R HA 0.273 4.613 4.340 -0.001 0.000 0.275 200 R C 0.836 177.144 176.300 0.014 0.000 1.077 200 R CA -0.592 55.515 56.100 0.011 0.000 1.097 200 R CB 0.066 30.381 30.300 0.024 0.000 1.018 200 R HN 0.073 nan 8.270 nan 0.000 0.483 201 G N 0.887 109.691 108.800 0.008 0.000 2.097 201 G HA2 0.052 4.012 3.960 -0.001 0.000 0.256 201 G HA3 0.052 4.012 3.960 -0.001 0.000 0.256 201 G C 1.023 175.934 174.900 0.018 0.000 1.082 201 G CA 0.409 45.515 45.100 0.009 0.000 0.956 201 G HN 0.703 nan 8.290 nan 0.000 0.420 202 A N 3.001 125.833 122.820 0.019 0.000 2.015 202 A HA -0.003 4.317 4.320 -0.001 0.000 0.219 202 A C 2.214 179.812 177.584 0.023 0.000 1.163 202 A CA 1.490 53.543 52.037 0.026 0.000 0.646 202 A CB -0.105 18.911 19.000 0.027 0.000 0.806 202 A HN 0.948 nan 8.150 nan 0.000 0.448 203 L N -0.646 120.586 121.223 0.015 0.000 2.270 203 L HA -0.017 4.323 4.340 -0.001 0.000 0.210 203 L C 2.022 178.898 176.870 0.009 0.000 1.104 203 L CA 1.894 56.741 54.840 0.011 0.000 0.804 203 L CB -0.351 41.712 42.059 0.007 0.000 0.937 203 L HN 0.478 nan 8.230 nan 0.000 0.450 204 Q N -0.595 119.211 119.800 0.010 0.000 2.391 204 Q HA 0.176 4.516 4.340 -0.001 0.000 0.211 204 Q C -0.204 175.803 176.000 0.011 0.000 0.908 204 Q CA 0.326 56.134 55.803 0.008 0.000 0.920 204 Q CB 0.182 28.923 28.738 0.006 0.000 1.056 204 Q HN 0.529 nan 8.270 nan 0.000 0.523 205 N N -0.013 118.699 118.700 0.019 0.000 2.381 205 N HA 0.463 5.203 4.740 -0.001 0.000 0.294 205 N C -1.261 174.271 175.510 0.036 0.000 1.216 205 N CA -0.649 52.417 53.050 0.026 0.000 0.803 205 N CB 1.892 40.401 38.487 0.036 0.000 1.372 205 N HN -0.071 nan 8.380 nan 0.000 0.500 206 I N 1.481 122.072 120.570 0.035 0.000 2.315 206 I HA 0.328 4.497 4.170 -0.001 0.000 0.291 206 I C -0.599 175.594 176.117 0.125 0.000 1.006 206 I CA -0.353 60.977 61.300 0.049 0.000 1.265 206 I CB 0.507 38.481 38.000 -0.043 0.000 1.387 206 I HN 0.299 nan 8.210 nan 0.000 0.475 207 I N 8.741 129.418 120.570 0.178 0.000 2.382 207 I HA 0.335 4.504 4.170 -0.001 0.000 0.286 207 I C -2.382 173.866 176.117 0.219 0.000 1.002 207 I CA -2.082 59.322 61.300 0.174 0.000 1.135 207 I CB 1.660 39.724 38.000 0.106 0.000 1.288 207 I HN 0.217 nan 8.210 nan 0.000 0.448 208 P HA 0.267 nan 4.420 nan 0.000 0.271 208 P C -0.932 176.328 177.300 -0.067 0.000 1.216 208 P CA -0.108 62.971 63.100 -0.036 0.000 0.776 208 P CB 1.000 32.684 31.700 -0.026 0.000 0.881 209 A N 1.924 124.653 122.820 -0.153 0.000 2.549 209 A HA 0.648 4.968 4.320 -0.001 0.000 0.297 209 A C -0.394 177.112 177.584 -0.130 0.000 1.061 209 A CA -0.477 51.501 52.037 -0.099 0.000 0.690 209 A CB 1.086 20.048 19.000 -0.062 0.000 1.287 209 A HN 0.474 nan 8.150 nan 0.000 0.402 210 S N 0.271 115.913 115.700 -0.097 0.000 2.646 210 S HA 0.826 5.296 4.470 -0.001 0.000 0.276 210 S C -0.031 174.520 174.600 -0.082 0.000 1.222 210 S CA -0.088 58.056 58.200 -0.094 0.000 1.014 210 S CB 1.604 64.758 63.200 -0.077 0.000 0.991 210 S HN 1.626 nan 8.310 nan 0.000 0.533 211 T N -0.319 114.191 114.554 -0.074 0.000 2.982 211 T HA 0.579 4.929 4.350 -0.001 0.000 0.321 211 T C 0.610 175.280 174.700 -0.050 0.000 1.229 211 T CA -0.151 61.911 62.100 -0.062 0.000 1.044 211 T CB 1.105 69.938 68.868 -0.058 0.000 1.184 211 T HN 0.906 nan 8.240 nan 0.000 0.477 212 G N 1.477 110.251 108.800 -0.043 0.000 3.189 212 G HA2 0.417 4.376 3.960 -0.001 0.000 0.225 212 G HA3 0.417 4.376 3.960 -0.001 0.000 0.225 212 G C 1.476 176.357 174.900 -0.031 0.000 1.159 212 G CA 0.644 45.722 45.100 -0.036 0.000 0.763 212 G HN 0.980 nan 8.290 nan 0.000 0.549 213 A N 1.602 124.404 122.820 -0.030 0.000 1.859 213 A HA 0.075 4.395 4.320 -0.001 0.000 0.217 213 A C 2.806 180.373 177.584 -0.029 0.000 1.198 213 A CA 2.443 54.465 52.037 -0.025 0.000 0.629 213 A CB -0.922 18.066 19.000 -0.021 0.000 0.830 213 A HN 0.804 nan 8.150 nan 0.000 0.446 214 A N -0.636 122.165 122.820 -0.030 0.000 1.940 214 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 214 A C 2.152 179.717 177.584 -0.032 0.000 1.176 214 A CA 2.181 54.200 52.037 -0.030 0.000 0.631 214 A CB -0.457 18.527 19.000 -0.026 0.000 0.814 214 A HN 0.592 nan 8.150 nan 0.000 0.446 215 K N -0.476 119.905 120.400 -0.032 0.000 2.217 215 K HA 0.050 4.369 4.320 -0.001 0.000 0.202 215 K C 1.958 178.537 176.600 -0.035 0.000 1.051 215 K CA 0.940 57.207 56.287 -0.033 0.000 0.952 215 K CB -0.254 32.227 32.500 -0.031 0.000 0.736 215 K HN 0.372 nan 8.250 nan 0.000 0.453 216 A N 0.464 123.264 122.820 -0.033 0.000 2.066 216 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 216 A C 1.982 179.542 177.584 -0.039 0.000 1.157 216 A CA 0.956 52.972 52.037 -0.034 0.000 0.670 216 A CB -0.254 18.731 19.000 -0.025 0.000 0.804 216 A HN 0.152 nan 8.150 nan 0.000 0.453 217 V N -0.165 119.726 119.914 -0.039 0.000 2.759 217 V HA -0.152 3.968 4.120 -0.001 0.000 0.256 217 V C 2.581 178.643 176.094 -0.055 0.000 1.080 217 V CA 1.623 63.897 62.300 -0.042 0.000 1.101 217 V CB -1.094 30.704 31.823 -0.042 0.000 0.698 217 V HN 0.610 nan 8.190 nan 0.000 0.477 218 G N -0.545 108.222 108.800 -0.055 0.000 2.598 218 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.215 218 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.215 218 G C 1.604 176.468 174.900 -0.059 0.000 1.131 218 G CA 0.344 45.408 45.100 -0.060 0.000 0.785 218 G HN 0.408 nan 8.290 nan 0.000 0.539 219 K N -0.038 120.325 120.400 -0.061 0.000 2.202 219 K HA 0.107 4.427 4.320 -0.001 0.000 0.201 219 K C 2.543 179.088 176.600 -0.091 0.000 1.051 219 K CA 0.863 57.105 56.287 -0.075 0.000 0.977 219 K CB -0.044 32.407 32.500 -0.081 0.000 0.792 219 K HN 0.268 nan 8.250 nan 0.000 0.469 220 V N -1.723 118.143 119.914 -0.080 0.000 3.052 220 V HA 0.291 4.411 4.120 -0.001 0.000 0.254 220 V C 0.713 176.781 176.094 -0.043 0.000 1.100 220 V CA 0.634 62.890 62.300 -0.073 0.000 1.112 220 V CB -0.225 31.570 31.823 -0.047 0.000 0.738 220 V HN 0.040 nan 8.190 nan 0.000 0.469 221 I N 0.945 121.488 120.570 -0.046 0.000 2.782 221 I HA 0.335 4.505 4.170 -0.001 0.000 0.279 221 I C -1.928 174.153 176.117 -0.060 0.000 1.247 221 I CA -1.670 59.605 61.300 -0.042 0.000 1.062 221 I CB 1.725 39.694 38.000 -0.052 0.000 1.421 221 I HN 0.036 nan 8.210 nan 0.000 0.558 222 P HA -0.239 nan 4.420 nan 0.000 0.218 222 P C 1.198 178.471 177.300 -0.045 0.000 1.152 222 P CA 1.614 64.690 63.100 -0.041 0.000 0.857 222 P CB 0.256 31.941 31.700 -0.025 0.000 0.787 223 E N -0.980 119.196 120.200 -0.040 0.000 2.204 223 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 223 E C 1.579 178.095 176.600 -0.139 0.000 0.990 223 E CA 0.755 57.134 56.400 -0.036 0.000 0.821 223 E CB -0.428 29.320 29.700 0.080 0.000 0.750 223 E HN 0.324 nan 8.360 nan 0.000 0.477 224 L N 1.002 122.099 121.223 -0.211 0.000 2.592 224 L HA 0.051 4.391 4.340 -0.001 0.000 0.227 224 L C 0.983 177.787 176.870 -0.110 0.000 1.127 224 L CA -0.360 54.349 54.840 -0.219 0.000 0.884 224 L CB -0.284 41.626 42.059 -0.250 0.000 1.065 224 L HN 0.065 nan 8.230 nan 0.000 0.457 225 N N 1.607 120.259 118.700 -0.081 0.000 2.414 225 N HA -0.056 4.684 4.740 -0.001 0.000 0.268 225 N C 1.146 176.631 175.510 -0.042 0.000 1.286 225 N CA 1.420 54.438 53.050 -0.054 0.000 0.896 225 N CB 0.874 39.335 38.487 -0.044 0.000 1.093 225 N HN 0.381 nan 8.380 nan 0.000 0.480 226 G N 3.616 112.394 108.800 -0.037 0.000 2.176 226 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.253 226 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.253 226 G C 0.740 175.627 174.900 -0.022 0.000 0.979 226 G CA 0.481 45.566 45.100 -0.026 0.000 0.641 226 G HN 0.677 nan 8.290 nan 0.000 0.530 227 K N -0.520 119.862 120.400 -0.029 0.000 2.358 227 K HA 0.526 4.846 4.320 -0.001 0.000 0.197 227 K C 0.531 177.124 176.600 -0.012 0.000 1.025 227 K CA 0.144 56.420 56.287 -0.018 0.000 1.104 227 K CB 0.669 33.154 32.500 -0.025 0.000 0.855 227 K HN 0.376 nan 8.250 nan 0.000 0.531 228 L N -0.352 120.859 121.223 -0.020 0.000 2.393 228 L HA 0.490 4.830 4.340 -0.001 0.000 0.260 228 L C -0.466 176.394 176.870 -0.017 0.000 1.002 228 L CA -0.730 54.101 54.840 -0.015 0.000 0.818 228 L CB 2.512 44.556 42.059 -0.025 0.000 1.369 228 L HN -0.167 nan 8.230 nan 0.000 0.412 229 T N 0.081 114.627 114.554 -0.013 0.000 2.722 229 T HA 0.738 5.087 4.350 -0.001 0.000 0.314 229 T C -1.139 173.549 174.700 -0.019 0.000 1.675 229 T CA 0.227 62.315 62.100 -0.019 0.000 1.003 229 T CB 1.883 70.740 68.868 -0.019 0.000 1.602 229 T HN 1.045 nan 8.240 nan 0.000 0.496 230 G N 0.937 109.719 108.800 -0.031 0.000 2.427 230 G HA2 0.624 4.584 3.960 -0.001 0.000 0.306 230 G HA3 0.624 4.584 3.960 -0.001 0.000 0.306 230 G C -1.576 173.286 174.900 -0.063 0.000 1.280 230 G CA -0.070 45.008 45.100 -0.038 0.000 0.837 230 G HN 1.169 nan 8.290 nan 0.000 0.482 231 M N -1.619 117.929 119.600 -0.087 0.000 3.213 231 M HA 0.962 5.441 4.480 -0.001 0.000 0.278 231 M C -0.540 175.664 176.300 -0.161 0.000 1.332 231 M CA -0.703 54.514 55.300 -0.139 0.000 0.810 231 M CB 1.341 33.822 32.600 -0.198 0.000 1.676 231 M HN 1.902 nan 8.290 nan 0.000 0.463 232 A N -0.011 122.675 122.820 -0.222 0.000 2.479 232 A HA 0.945 5.264 4.320 -0.001 0.000 0.296 232 A C -1.960 175.440 177.584 -0.306 0.000 1.121 232 A CA -0.569 51.369 52.037 -0.165 0.000 0.743 232 A CB 1.342 20.311 19.000 -0.052 0.000 1.323 232 A HN 0.688 nan 8.150 nan 0.000 0.415 233 F N 0.856 120.830 119.950 0.040 0.000 2.536 233 F HA 0.519 5.046 4.527 -0.000 0.000 0.322 233 F C 0.301 176.136 175.800 0.059 0.000 1.144 233 F CA -0.546 57.476 58.000 0.037 0.000 0.924 233 F CB 1.973 40.990 39.000 0.028 0.000 1.181 233 F HN 0.389 nan 8.300 nan 0.000 0.438 234 R N 2.899 123.547 120.500 0.247 0.000 2.254 234 R HA 0.640 4.980 4.340 -0.001 0.000 0.318 234 R C -0.709 175.680 176.300 0.147 0.000 1.031 234 R CA -0.519 55.687 56.100 0.175 0.000 0.905 234 R CB 1.304 31.673 30.300 0.114 0.000 1.050 234 R HN 0.519 nan 8.270 nan 0.000 0.456 235 V N 0.353 120.337 119.914 0.116 0.000 2.960 235 V HA 0.627 4.747 4.120 -0.001 0.000 0.315 235 V C -2.204 173.921 176.094 0.052 0.000 1.087 235 V CA -2.483 59.858 62.300 0.067 0.000 0.982 235 V CB 2.243 34.092 31.823 0.043 0.000 1.039 235 V HN 0.560 nan 8.190 nan 0.000 0.437 236 P HA 0.178 nan 4.420 nan 0.000 0.235 236 P C -0.062 177.246 177.300 0.014 0.000 1.765 236 P CA 0.482 63.596 63.100 0.023 0.000 1.034 236 P CB -0.856 30.853 31.700 0.015 0.000 1.984 237 T N -2.910 111.653 114.554 0.015 0.000 2.900 237 T HA 0.603 4.952 4.350 -0.001 0.000 0.295 237 T C 1.092 175.788 174.700 -0.007 0.000 1.044 237 T CA -0.631 61.469 62.100 0.000 0.000 0.995 237 T CB 2.001 70.870 68.868 0.002 0.000 1.072 237 T HN -0.030 nan 8.240 nan 0.000 0.473 238 A N 1.797 124.602 122.820 -0.024 0.000 2.014 238 A HA 0.291 4.610 4.320 -0.001 0.000 0.218 238 A C 0.912 178.470 177.584 -0.043 0.000 1.163 238 A CA 0.965 52.983 52.037 -0.032 0.000 0.652 238 A CB -0.748 18.221 19.000 -0.052 0.000 0.808 238 A HN 0.918 nan 8.150 nan 0.000 0.449 239 N N -3.532 115.132 118.700 -0.059 0.000 3.127 239 N HA 0.407 5.147 4.740 -0.001 0.000 0.239 239 N C -1.581 173.883 175.510 -0.076 0.000 1.407 239 N CA 0.450 53.459 53.050 -0.069 0.000 0.891 239 N CB 1.395 39.834 38.487 -0.081 0.000 1.447 239 N HN 0.454 nan 8.380 nan 0.000 0.507 240 V N 0.181 120.027 119.914 -0.113 0.000 3.288 240 V HA -0.072 4.048 4.120 -0.001 0.000 0.473 240 V C -0.877 175.079 176.094 -0.231 0.000 0.682 240 V CA 0.269 62.502 62.300 -0.113 0.000 2.015 240 V CB -1.266 30.577 31.823 0.033 0.000 2.472 240 V HN 0.799 nan 8.190 nan 0.000 0.499 241 S N 2.525 117.934 115.700 -0.485 0.000 2.667 241 S HA 0.915 5.384 4.470 -0.001 0.000 0.292 241 S C -0.607 173.813 174.600 -0.300 0.000 1.126 241 S CA -0.310 57.552 58.200 -0.562 0.000 0.881 241 S CB 2.570 65.085 63.200 -1.142 0.000 1.132 241 S HN 1.544 nan 8.310 nan 0.000 0.492 242 V N 1.490 121.323 119.914 -0.135 0.000 2.841 242 V HA 0.698 4.817 4.120 -0.001 0.000 0.310 242 V C -1.360 174.714 176.094 -0.034 0.000 1.090 242 V CA -0.466 61.698 62.300 -0.227 0.000 0.930 242 V CB 1.913 33.203 31.823 -0.888 0.000 1.014 242 V HN 0.685 nan 8.190 nan 0.000 0.425 243 V N 5.527 125.406 119.914 -0.059 0.000 2.435 243 V HA 0.511 4.630 4.120 -0.001 0.000 0.290 243 V C -0.447 175.570 176.094 -0.127 0.000 1.030 243 V CA -0.424 61.847 62.300 -0.048 0.000 0.881 243 V CB 1.785 33.560 31.823 -0.081 0.000 0.983 243 V HN 0.935 nan 8.190 nan 0.000 0.445 244 D N 4.944 125.297 120.400 -0.079 0.000 2.461 244 D HA 0.258 4.898 4.640 -0.001 0.000 0.240 244 D C -1.152 175.122 176.300 -0.044 0.000 1.094 244 D CA -0.454 53.498 54.000 -0.082 0.000 0.868 244 D CB 1.758 42.519 40.800 -0.066 0.000 1.062 244 D HN 0.359 nan 8.370 nan 0.000 0.530 245 L N 3.748 124.951 121.223 -0.034 0.000 2.272 245 L HA 0.442 4.782 4.340 -0.001 0.000 0.289 245 L C -0.720 176.136 176.870 -0.023 0.000 1.032 245 L CA -0.035 54.798 54.840 -0.010 0.000 0.810 245 L CB 1.564 43.635 42.059 0.019 0.000 1.205 245 L HN 0.178 nan 8.230 nan 0.000 0.422 246 T N 5.216 119.749 114.554 -0.035 0.000 2.772 246 T HA 0.601 4.950 4.350 -0.001 0.000 0.288 246 T C -0.548 174.145 174.700 -0.011 0.000 0.994 246 T CA -0.368 61.673 62.100 -0.098 0.000 0.951 246 T CB 0.239 69.035 68.868 -0.120 0.000 0.933 246 T HN 0.833 nan 8.240 nan 0.000 0.447 247 C N 2.536 121.836 119.300 0.001 0.000 3.090 247 C HA 0.763 5.223 4.460 -0.001 0.000 0.305 247 C C -0.606 174.536 174.990 0.253 0.000 1.292 247 C CA -1.504 57.595 59.018 0.135 0.000 1.482 247 C CB 1.229 29.037 27.740 0.113 0.000 1.897 247 C HN 0.843 nan 8.230 nan 0.000 0.469 248 R N 1.107 121.777 120.500 0.284 0.000 2.294 248 R HA 0.701 5.040 4.340 -0.001 0.000 0.319 248 R C -0.833 175.591 176.300 0.208 0.000 0.984 248 R CA -0.353 55.921 56.100 0.290 0.000 0.861 248 R CB 1.036 31.447 30.300 0.185 0.000 1.104 248 R HN 0.662 nan 8.270 nan 0.000 0.451 249 L N 2.034 123.393 121.223 0.226 0.000 2.357 249 L HA 0.231 4.571 4.340 -0.001 0.000 0.273 249 L C 1.557 178.536 176.870 0.182 0.000 1.080 249 L CA -0.234 54.738 54.840 0.220 0.000 0.803 249 L CB 1.403 43.589 42.059 0.211 0.000 1.174 249 L HN 0.727 nan 8.230 nan 0.000 0.443 250 E N 1.456 121.752 120.200 0.160 0.000 2.033 250 E HA -0.012 4.337 4.350 -0.001 0.000 0.189 250 E C -0.013 176.657 176.600 0.117 0.000 0.979 250 E CA 0.852 57.303 56.400 0.085 0.000 0.802 250 E CB 0.450 30.196 29.700 0.076 0.000 0.763 250 E HN 0.459 nan 8.360 nan 0.000 0.449 251 K N 2.220 122.741 120.400 0.202 0.000 2.156 251 K HA 0.272 4.591 4.320 -0.001 0.000 0.271 251 K C -2.442 174.332 176.600 0.290 0.000 0.995 251 K CA -2.129 54.299 56.287 0.235 0.000 0.890 251 K CB 1.464 34.096 32.500 0.221 0.000 1.073 251 K HN 0.089 nan 8.250 nan 0.000 0.454 252 P HA -0.007 nan 4.420 nan 0.000 0.267 252 P C -1.172 176.083 177.300 -0.076 0.000 1.200 252 P CA -0.141 62.959 63.100 0.001 0.000 0.772 252 P CB 0.795 32.471 31.700 -0.040 0.000 0.855 253 A N 2.078 124.749 122.820 -0.248 0.000 2.500 253 A HA 0.350 4.670 4.320 -0.001 0.000 0.288 253 A C -0.373 177.042 177.584 -0.281 0.000 1.045 253 A CA -0.825 50.985 52.037 -0.379 0.000 0.830 253 A CB 0.911 19.227 19.000 -1.140 0.000 1.337 253 A HN 0.308 nan 8.150 nan 0.000 0.400 254 K N 1.451 121.761 120.400 -0.149 0.000 2.319 254 K HA 0.055 4.375 4.320 -0.001 0.000 0.265 254 K C 0.762 177.344 176.600 -0.030 0.000 1.000 254 K CA -0.164 56.090 56.287 -0.055 0.000 0.943 254 K CB 0.390 32.884 32.500 -0.010 0.000 0.950 254 K HN 0.758 nan 8.250 nan 0.000 0.485 255 Y N 1.921 122.182 120.300 -0.066 0.000 2.151 255 Y HA -0.282 4.268 4.550 -0.001 0.000 0.284 255 Y C 1.354 177.269 175.900 0.026 0.000 1.166 255 Y CA 2.082 60.171 58.100 -0.017 0.000 1.163 255 Y CB -0.040 38.431 38.460 0.018 0.000 0.974 255 Y HN 0.684 nan 8.280 nan 0.000 0.511 256 D N -0.331 120.120 120.400 0.086 0.000 2.263 256 D HA -0.151 4.489 4.640 -0.001 0.000 0.208 256 D C 1.609 177.899 176.300 -0.016 0.000 0.971 256 D CA 1.433 55.456 54.000 0.039 0.000 0.867 256 D CB -0.152 40.693 40.800 0.075 0.000 0.929 256 D HN 0.430 nan 8.370 nan 0.000 0.492 257 D N -0.356 120.026 120.400 -0.030 0.000 2.162 257 D HA -0.012 4.627 4.640 -0.001 0.000 0.203 257 D C 2.182 178.506 176.300 0.040 0.000 0.967 257 D CA 0.360 54.370 54.000 0.017 0.000 0.840 257 D CB 0.035 40.859 40.800 0.041 0.000 0.972 257 D HN 0.298 nan 8.370 nan 0.000 0.482 258 I N 0.951 121.457 120.570 -0.107 0.000 2.252 258 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 258 I C 2.251 178.229 176.117 -0.232 0.000 1.102 258 I CA 1.013 62.239 61.300 -0.124 0.000 1.385 258 I CB -0.098 37.721 38.000 -0.301 0.000 1.064 258 I HN -0.107 nan 8.210 nan 0.000 0.414 259 K N 0.829 121.091 120.400 -0.229 0.000 2.057 259 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 259 K C 2.175 178.685 176.600 -0.149 0.000 1.049 259 K CA 1.367 57.615 56.287 -0.065 0.000 0.931 259 K CB -0.098 32.464 32.500 0.105 0.000 0.714 259 K HN 0.003 nan 8.250 nan 0.000 0.440 260 K N 0.808 121.139 120.400 -0.116 0.000 2.026 260 K HA -0.108 4.211 4.320 -0.001 0.000 0.208 260 K C 1.879 178.375 176.600 -0.172 0.000 1.048 260 K CA 1.027 57.231 56.287 -0.137 0.000 0.929 260 K CB -0.292 32.174 32.500 -0.058 0.000 0.713 260 K HN -0.097 nan 8.250 nan 0.000 0.439 261 V N -0.158 119.687 119.914 -0.114 0.000 2.343 261 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 261 V C 2.085 178.068 176.094 -0.185 0.000 1.051 261 V CA 1.675 63.901 62.300 -0.123 0.000 1.036 261 V CB -0.113 31.677 31.823 -0.055 0.000 0.654 261 V HN 0.149 nan 8.190 nan 0.000 0.451 262 V N -0.238 119.522 119.914 -0.258 0.000 2.358 262 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 262 V C 2.352 178.289 176.094 -0.262 0.000 1.047 262 V CA 2.255 64.388 62.300 -0.279 0.000 1.035 262 V CB -0.681 30.819 31.823 -0.538 0.000 0.658 262 V HN 0.550 nan 8.190 nan 0.000 0.452 263 K N -0.071 120.016 120.400 -0.521 0.000 2.057 263 K HA -0.242 4.077 4.320 -0.001 0.000 0.207 263 K C 2.267 178.683 176.600 -0.306 0.000 1.049 263 K CA 1.754 57.618 56.287 -0.704 0.000 0.931 263 K CB -0.132 31.701 32.500 -1.112 0.000 0.714 263 K HN 0.535 nan 8.250 nan 0.000 0.440 264 Q N -0.339 119.320 119.800 -0.235 0.000 2.084 264 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 264 Q C 2.128 178.072 176.000 -0.093 0.000 0.978 264 Q CA 1.439 57.160 55.803 -0.137 0.000 0.844 264 Q CB -0.153 28.515 28.738 -0.117 0.000 0.898 264 Q HN 0.420 nan 8.270 nan 0.000 0.426 265 A N 1.172 123.934 122.820 -0.096 0.000 1.972 265 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 265 A C 2.240 179.816 177.584 -0.012 0.000 1.169 265 A CA 1.746 53.752 52.037 -0.052 0.000 0.635 265 A CB -0.526 18.440 19.000 -0.056 0.000 0.810 265 A HN 0.448 nan 8.150 nan 0.000 0.446 266 S N -0.372 115.323 115.700 -0.009 0.000 2.461 266 S HA -0.052 4.417 4.470 -0.001 0.000 0.228 266 S C 1.346 175.978 174.600 0.054 0.000 1.005 266 S CA 1.063 59.294 58.200 0.052 0.000 0.942 266 S CB -0.277 62.980 63.200 0.095 0.000 0.776 266 S HN 0.682 nan 8.310 nan 0.000 0.514 267 E N 0.862 121.069 120.200 0.011 0.000 2.447 267 E HA 0.220 4.570 4.350 -0.001 0.000 0.195 267 E C 1.430 178.040 176.600 0.016 0.000 1.028 267 E CA 0.328 56.739 56.400 0.018 0.000 0.876 267 E CB 0.209 29.903 29.700 -0.009 0.000 0.885 267 E HN 0.655 nan 8.360 nan 0.000 0.500 268 G N 1.982 110.787 108.800 0.008 0.000 3.441 268 G HA2 0.039 3.999 3.960 -0.001 0.000 0.195 268 G HA3 0.039 3.999 3.960 -0.001 0.000 0.195 268 G C -1.334 173.578 174.900 0.021 0.000 1.633 268 G CA -0.248 44.856 45.100 0.008 0.000 0.895 268 G HN -0.053 nan 8.290 nan 0.000 0.654 269 P HA -0.057 nan 4.420 nan 0.000 0.215 269 P C 1.640 178.964 177.300 0.040 0.000 1.157 269 P CA 1.145 64.262 63.100 0.029 0.000 0.874 269 P CB 0.025 31.738 31.700 0.022 0.000 0.790 270 L N -1.003 120.245 121.223 0.042 0.000 2.627 270 L HA 0.111 4.450 4.340 -0.001 0.000 0.233 270 L C 1.446 178.368 176.870 0.087 0.000 1.144 270 L CA -0.189 54.686 54.840 0.059 0.000 0.892 270 L CB -0.693 41.400 42.059 0.058 0.000 1.039 270 L HN -0.023 nan 8.230 nan 0.000 0.442 271 K N 1.091 121.539 120.400 0.081 0.000 2.466 271 K HA 0.051 4.371 4.320 -0.001 0.000 0.278 271 K C 1.182 177.851 176.600 0.115 0.000 1.048 271 K CA 1.007 57.361 56.287 0.112 0.000 1.088 271 K CB 0.161 32.709 32.500 0.079 0.000 0.884 271 K HN 0.296 nan 8.250 nan 0.000 0.478 272 G N 3.665 112.584 108.800 0.198 0.000 2.234 272 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.235 272 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.235 272 G C 0.550 175.493 174.900 0.073 0.000 0.997 272 G CA 0.178 45.306 45.100 0.046 0.000 0.623 272 G HN 0.533 nan 8.290 nan 0.000 0.514 273 I N -0.523 120.160 120.570 0.188 0.000 3.196 273 I HA 0.423 4.592 4.170 -0.001 0.000 0.248 273 I C 0.997 177.274 176.117 0.268 0.000 1.105 273 I CA 0.300 61.699 61.300 0.166 0.000 1.482 273 I CB -0.895 37.151 38.000 0.076 0.000 1.400 273 I HN 0.230 nan 8.210 nan 0.000 0.464 274 L N 1.719 123.069 121.223 0.213 0.000 2.282 274 L HA 0.710 5.049 4.340 -0.001 0.000 0.288 274 L C 0.125 177.073 176.870 0.130 0.000 1.033 274 L CA -0.012 54.925 54.840 0.162 0.000 0.807 274 L CB 0.940 43.065 42.059 0.110 0.000 1.209 274 L HN 0.158 nan 8.230 nan 0.000 0.423 275 G N 3.442 112.243 108.800 0.000 0.000 2.552 275 G HA2 0.479 4.438 3.960 -0.001 0.000 0.324 275 G HA3 0.479 4.438 3.960 -0.001 0.000 0.324 275 G C -2.074 172.921 174.900 0.159 0.000 1.217 275 G CA -0.388 44.620 45.100 -0.153 0.000 0.989 275 G HN 0.641 nan 8.290 nan 0.000 0.490 276 Y N -0.654 119.682 120.300 0.059 0.000 2.441 276 Y HA 0.605 5.155 4.550 -0.001 0.000 0.334 276 Y C -0.628 175.379 175.900 0.177 0.000 1.061 276 Y CA -0.655 57.550 58.100 0.177 0.000 1.032 276 Y CB 2.424 40.962 38.460 0.131 0.000 1.266 276 Y HN 0.802 nan 8.280 nan 0.000 0.441 277 T N 4.167 118.486 114.554 -0.392 0.000 2.894 277 T HA 0.367 4.716 4.350 -0.001 0.000 0.309 277 T C -0.648 173.816 174.700 -0.394 0.000 1.208 277 T CA -0.450 61.514 62.100 -0.226 0.000 1.016 277 T CB 1.633 70.550 68.868 0.082 0.000 1.192 277 T HN 0.851 nan 8.240 nan 0.000 0.491 278 E N 1.136 121.170 120.200 -0.277 0.000 2.630 278 E HA 0.135 4.484 4.350 -0.001 0.000 0.218 278 E C -0.116 176.385 176.600 -0.165 0.000 0.977 278 E CA -0.461 55.818 56.400 -0.203 0.000 1.038 278 E CB 0.381 30.002 29.700 -0.132 0.000 1.051 278 E HN 0.553 nan 8.360 nan 0.000 0.487 279 H N 1.592 120.644 119.070 -0.029 0.000 2.690 279 H HA 0.110 4.665 4.556 -0.001 0.000 0.365 279 H C 0.633 175.942 175.328 -0.032 0.000 1.142 279 H CA 0.328 56.356 56.048 -0.033 0.000 1.417 279 H CB 0.761 30.487 29.762 -0.060 0.000 1.446 279 H HN 0.028 nan 8.280 nan 0.000 0.599 280 Q N 2.603 122.469 119.800 0.110 0.000 3.159 280 Q HA 0.097 4.437 4.340 -0.001 0.000 0.280 280 Q C 0.297 176.293 176.000 -0.008 0.000 1.403 280 Q CA -0.219 55.610 55.803 0.044 0.000 0.957 280 Q CB -0.767 27.988 28.738 0.029 0.000 1.729 280 Q HN 0.355 nan 8.270 nan 0.000 0.551 281 V N -1.118 118.783 119.914 -0.022 0.000 3.083 281 V HA 0.673 4.792 4.120 -0.001 0.000 0.306 281 V C 0.486 176.461 176.094 -0.197 0.000 1.077 281 V CA -0.769 61.426 62.300 -0.175 0.000 1.073 281 V CB 1.395 33.054 31.823 -0.273 0.000 1.081 281 V HN 0.211 nan 8.190 nan 0.000 0.474 282 V N -0.346 119.345 119.914 -0.372 0.000 3.130 282 V HA 0.629 4.749 4.120 -0.001 0.000 0.310 282 V C 1.337 177.062 176.094 -0.614 0.000 1.158 282 V CA 0.031 62.114 62.300 -0.361 0.000 1.029 282 V CB 0.823 32.550 31.823 -0.160 0.000 1.057 282 V HN 1.382 nan 8.190 nan 0.000 0.436 283 S N 1.342 116.735 115.700 -0.512 0.000 2.378 283 S HA -0.277 4.193 4.470 -0.001 0.000 0.229 283 S C 1.938 176.442 174.600 -0.160 0.000 1.052 283 S CA 2.573 60.596 58.200 -0.295 0.000 1.084 283 S CB -1.289 61.966 63.200 0.093 0.000 0.950 283 S HN 2.135 nan 8.310 nan 0.000 0.440 284 S N 1.579 117.183 115.700 -0.161 0.000 2.469 284 S HA -0.086 4.384 4.470 -0.001 0.000 0.238 284 S C 1.177 175.640 174.600 -0.228 0.000 0.998 284 S CA 1.028 59.139 58.200 -0.148 0.000 0.957 284 S CB -0.670 62.454 63.200 -0.127 0.000 0.764 284 S HN 0.535 nan 8.310 nan 0.000 0.514 285 D N 0.466 120.636 120.400 -0.383 0.000 2.378 285 D HA 0.070 4.709 4.640 -0.001 0.000 0.227 285 D C 0.086 175.931 176.300 -0.757 0.000 1.012 285 D CA 0.597 54.253 54.000 -0.572 0.000 0.905 285 D CB -0.198 40.157 40.800 -0.742 0.000 0.895 285 D HN 0.532 nan 8.370 nan 0.000 0.532 286 F N 0.228 120.053 119.950 -0.210 0.000 2.654 286 F HA 0.163 4.690 4.527 -0.001 0.000 0.303 286 F C 0.845 176.608 175.800 -0.061 0.000 1.099 286 F CA -0.743 57.193 58.000 -0.108 0.000 1.270 286 F CB -0.024 38.928 39.000 -0.081 0.000 1.024 286 F HN -0.311 nan 8.300 nan 0.000 0.548 287 N N 0.963 119.657 118.700 -0.009 0.000 2.447 287 N HA -0.040 4.700 4.740 -0.001 0.000 0.263 287 N C 0.761 176.209 175.510 -0.103 0.000 1.226 287 N CA 0.758 53.781 53.050 -0.045 0.000 0.906 287 N CB 0.676 39.098 38.487 -0.108 0.000 1.060 287 N HN 0.105 nan 8.380 nan 0.000 0.468 288 S N 0.096 115.690 115.700 -0.178 0.000 3.586 288 S HA -0.182 4.288 4.470 -0.001 0.000 0.309 288 S C -0.136 174.326 174.600 -0.229 0.000 1.195 288 S CA 0.551 58.327 58.200 -0.707 0.000 0.895 288 S CB -1.086 61.681 63.200 -0.723 0.000 0.983 288 S HN 0.747 nan 8.310 nan 0.000 0.563 289 D N 1.897 122.343 120.400 0.076 0.000 2.277 289 D HA 0.303 4.943 4.640 -0.001 0.000 0.249 289 D C 1.368 177.859 176.300 0.318 0.000 1.134 289 D CA 0.576 54.718 54.000 0.236 0.000 0.863 289 D CB 1.280 42.310 40.800 0.384 0.000 1.143 289 D HN 0.369 nan 8.370 nan 0.000 0.458 290 T N 0.541 115.246 114.554 0.251 0.000 3.148 290 T HA -0.019 4.331 4.350 -0.001 0.000 0.253 290 T C 1.030 175.778 174.700 0.080 0.000 1.134 290 T CA 0.169 62.374 62.100 0.175 0.000 1.051 290 T CB -0.200 68.711 68.868 0.072 0.000 0.959 290 T HN 0.377 nan 8.240 nan 0.000 0.525 291 H N 1.318 120.505 119.070 0.195 0.000 2.771 291 H HA 0.242 4.797 4.556 -0.001 0.000 0.364 291 H C 0.996 176.425 175.328 0.169 0.000 1.133 291 H CA 0.148 56.295 56.048 0.166 0.000 1.423 291 H CB 1.310 31.186 29.762 0.189 0.000 1.425 291 H HN 0.215 nan 8.280 nan 0.000 0.606 292 S N 0.740 116.593 115.700 0.255 0.000 2.470 292 S HA -0.013 4.457 4.470 -0.001 0.000 0.225 292 S C 0.745 175.448 174.600 0.172 0.000 1.006 292 S CA 0.340 58.655 58.200 0.191 0.000 0.934 292 S CB 0.339 63.607 63.200 0.114 0.000 0.778 292 S HN 0.596 nan 8.310 nan 0.000 0.517 293 S N 0.254 116.064 115.700 0.183 0.000 2.548 293 S HA 0.462 4.932 4.470 -0.001 0.000 0.278 293 S C -1.583 173.083 174.600 0.110 0.000 1.150 293 S CA -0.555 57.712 58.200 0.111 0.000 0.907 293 S CB 1.566 64.792 63.200 0.043 0.000 1.108 293 S HN 0.014 nan 8.310 nan 0.000 0.459 294 T N 4.454 119.045 114.554 0.062 0.000 2.906 294 T HA 0.373 4.723 4.350 -0.001 0.000 0.302 294 T C -0.796 173.985 174.700 0.135 0.000 1.002 294 T CA -0.288 61.851 62.100 0.065 0.000 0.988 294 T CB 0.334 69.203 68.868 0.002 0.000 0.972 294 T HN 0.529 nan 8.240 nan 0.000 0.447 295 F N 3.845 123.827 119.950 0.053 0.000 2.578 295 F HA 0.203 4.730 4.527 -0.001 0.000 0.381 295 F C 0.577 176.391 175.800 0.024 0.000 1.069 295 F CA -0.343 57.685 58.000 0.047 0.000 1.231 295 F CB 0.447 39.510 39.000 0.106 0.000 1.086 295 F HN 0.399 nan 8.300 nan 0.000 0.564 296 D N 5.887 125.946 120.400 -0.569 0.000 2.473 296 D HA 0.301 4.940 4.640 -0.001 0.000 0.226 296 D C 0.732 176.678 176.300 -0.590 0.000 1.089 296 D CA 0.169 53.983 54.000 -0.309 0.000 0.883 296 D CB 1.385 42.221 40.800 0.061 0.000 1.029 296 D HN 0.722 nan 8.370 nan 0.000 0.517 297 A N 3.278 125.838 122.820 -0.433 0.000 1.865 297 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 297 A C 2.025 179.657 177.584 0.079 0.000 1.191 297 A CA 1.903 53.883 52.037 -0.095 0.000 0.623 297 A CB -0.897 18.115 19.000 0.020 0.000 0.826 297 A HN 0.585 nan 8.150 nan 0.000 0.444 298 G N -1.197 107.613 108.800 0.017 0.000 2.470 298 G HA2 0.097 4.057 3.960 -0.001 0.000 0.220 298 G HA3 0.097 4.057 3.960 -0.001 0.000 0.220 298 G C 1.486 176.386 174.900 -0.000 0.000 1.121 298 G CA 1.272 46.391 45.100 0.032 0.000 0.766 298 G HN 0.848 nan 8.290 nan 0.000 0.553 299 A N 0.270 123.080 122.820 -0.017 0.000 2.081 299 A HA 0.510 4.829 4.320 -0.001 0.000 0.214 299 A C 1.720 179.251 177.584 -0.089 0.000 1.158 299 A CA 0.930 52.947 52.037 -0.033 0.000 0.724 299 A CB -0.328 18.677 19.000 0.007 0.000 0.826 299 A HN 0.516 nan 8.150 nan 0.000 0.463 300 G N -0.900 107.850 108.800 -0.084 0.000 2.651 300 G HA2 0.470 4.429 3.960 -0.001 0.000 0.260 300 G HA3 0.470 4.429 3.960 -0.001 0.000 0.260 300 G C -0.485 174.258 174.900 -0.260 0.000 1.216 300 G CA -0.095 44.965 45.100 -0.067 0.000 0.913 300 G HN 0.553 nan 8.290 nan 0.000 0.535 301 I N -0.983 119.425 120.570 -0.270 0.000 2.787 301 I HA 0.587 4.757 4.170 -0.001 0.000 0.294 301 I C -0.791 175.173 176.117 -0.256 0.000 1.365 301 I CA -0.960 60.118 61.300 -0.370 0.000 1.029 301 I CB 1.998 39.865 38.000 -0.221 0.000 1.313 301 I HN 0.745 nan 8.210 nan 0.000 0.431 302 A N 5.631 128.299 122.820 -0.253 0.000 2.342 302 A HA 0.568 4.887 4.320 -0.001 0.000 0.323 302 A C -0.236 177.310 177.584 -0.063 0.000 1.125 302 A CA -0.525 51.453 52.037 -0.099 0.000 0.785 302 A CB 1.630 20.627 19.000 -0.006 0.000 1.221 302 A HN 0.810 nan 8.150 nan 0.000 0.463 303 L N 2.122 123.340 121.223 -0.008 0.000 2.127 303 L HA 0.201 4.541 4.340 -0.001 0.000 0.203 303 L C 0.814 177.725 176.870 0.069 0.000 1.080 303 L CA 1.852 56.729 54.840 0.061 0.000 0.768 303 L CB -0.386 41.794 42.059 0.203 0.000 0.924 303 L HN 0.944 nan 8.230 nan 0.000 0.444 304 N N -3.406 115.346 118.700 0.086 0.000 3.364 304 N HA 0.051 4.791 4.740 -0.001 0.000 0.294 304 N C -0.750 174.753 175.510 -0.012 0.000 1.562 304 N CA -0.353 52.721 53.050 0.039 0.000 0.862 304 N CB 0.114 38.638 38.487 0.061 0.000 1.691 304 N HN -0.225 nan 8.380 nan 0.000 0.572 305 D N -0.664 119.653 120.400 -0.137 0.000 2.378 305 D HA -0.026 4.614 4.640 -0.001 0.000 0.227 305 D C 0.371 176.450 176.300 -0.368 0.000 1.012 305 D CA 1.058 54.886 54.000 -0.286 0.000 0.905 305 D CB -0.118 40.441 40.800 -0.401 0.000 0.895 305 D HN 0.406 nan 8.370 nan 0.000 0.532 306 H N -1.841 117.271 119.070 0.071 0.000 3.440 306 H HA 0.133 4.689 4.556 -0.001 0.000 0.259 306 H C -0.407 175.049 175.328 0.213 0.000 1.120 306 H CA -0.242 55.865 56.048 0.098 0.000 1.191 306 H CB 0.851 30.659 29.762 0.077 0.000 1.537 306 H HN -0.011 nan 8.280 nan 0.000 0.547 307 F N 2.098 122.108 119.950 0.099 0.000 2.496 307 F HA 0.513 5.040 4.527 -0.001 0.000 0.341 307 F C -0.801 175.029 175.800 0.049 0.000 1.134 307 F CA -1.347 56.696 58.000 0.072 0.000 0.968 307 F CB 1.096 40.133 39.000 0.062 0.000 1.205 307 F HN -0.246 nan 8.300 nan 0.000 0.436 308 V N 5.926 125.748 119.914 -0.152 0.000 3.114 308 V HA 0.547 4.667 4.120 -0.001 0.000 0.308 308 V C -1.596 174.379 176.094 -0.198 0.000 1.168 308 V CA -0.850 61.361 62.300 -0.148 0.000 1.015 308 V CB 2.455 34.303 31.823 0.041 0.000 1.050 308 V HN 0.677 nan 8.190 nan 0.000 0.433 309 K N 4.859 125.182 120.400 -0.128 0.000 2.425 309 K HA 0.622 4.942 4.320 -0.001 0.000 0.259 309 K C -1.592 175.021 176.600 0.021 0.000 0.978 309 K CA -0.565 55.662 56.287 -0.100 0.000 0.883 309 K CB 1.082 33.494 32.500 -0.147 0.000 1.110 309 K HN 0.678 nan 8.250 nan 0.000 0.436 310 L N 5.399 126.656 121.223 0.056 0.000 2.317 310 L HA 0.503 4.842 4.340 -0.001 0.000 0.281 310 L C -0.282 176.570 176.870 -0.029 0.000 1.024 310 L CA -1.182 53.734 54.840 0.125 0.000 0.810 310 L CB 1.348 43.582 42.059 0.291 0.000 1.240 310 L HN 0.473 nan 8.230 nan 0.000 0.427 311 I N 1.947 122.407 120.570 -0.185 0.000 2.404 311 I HA 0.406 4.576 4.170 -0.001 0.000 0.293 311 I C -0.017 175.888 176.117 -0.353 0.000 0.992 311 I CA -0.105 61.015 61.300 -0.299 0.000 1.149 311 I CB 1.639 39.430 38.000 -0.348 0.000 1.315 311 I HN 0.524 nan 8.210 nan 0.000 0.446 312 S N 5.617 121.124 115.700 -0.323 0.000 2.571 312 S HA 0.616 5.086 4.470 -0.001 0.000 0.284 312 S C -1.483 172.949 174.600 -0.280 0.000 1.128 312 S CA -0.504 57.566 58.200 -0.216 0.000 0.970 312 S CB 0.848 64.029 63.200 -0.032 0.000 1.039 312 S HN 0.402 nan 8.310 nan 0.000 0.485 313 W N 3.806 124.966 121.300 -0.233 0.000 2.436 313 W HA 0.664 5.323 4.660 -0.001 0.000 0.347 313 W C -0.574 175.862 176.519 -0.138 0.000 1.136 313 W CA -0.336 56.803 57.345 -0.343 0.000 1.286 313 W CB 0.823 29.603 29.460 -1.133 0.000 1.253 313 W HN 0.657 nan 8.180 nan 0.000 0.617 314 Y N -0.609 119.687 120.300 -0.007 0.000 2.424 314 Y HA 0.240 4.789 4.550 -0.001 0.000 0.323 314 Y C -1.181 174.782 175.900 0.106 0.000 1.174 314 Y CA -2.321 55.806 58.100 0.044 0.000 1.060 314 Y CB 0.479 38.977 38.460 0.063 0.000 1.314 314 Y HN 0.378 nan 8.280 nan 0.000 0.439 315 D N 4.337 124.850 120.400 0.188 0.000 2.402 315 D HA 0.027 4.666 4.640 -0.001 0.000 0.235 315 D C 0.716 177.116 176.300 0.167 0.000 1.226 315 D CA 0.155 54.243 54.000 0.146 0.000 0.918 315 D CB 0.495 41.453 40.800 0.263 0.000 1.043 315 D HN 0.837 nan 8.370 nan 0.000 0.506 316 N N 3.235 121.916 118.700 -0.033 0.000 2.430 316 N HA -0.198 4.541 4.740 -0.001 0.000 0.186 316 N C 0.737 176.382 175.510 0.224 0.000 1.032 316 N CA 0.954 54.067 53.050 0.104 0.000 0.893 316 N CB 0.151 38.586 38.487 -0.086 0.000 0.957 316 N HN 0.570 nan 8.380 nan 0.000 0.442 317 E N -0.268 120.081 120.200 0.248 0.000 2.065 317 E HA 0.053 4.402 4.350 -0.001 0.000 0.191 317 E C 1.367 178.142 176.600 0.293 0.000 0.960 317 E CA 0.268 56.846 56.400 0.296 0.000 0.824 317 E CB -0.200 29.744 29.700 0.408 0.000 0.793 317 E HN 0.122 nan 8.360 nan 0.000 0.459 318 F N 1.567 121.557 119.950 0.066 0.000 2.113 318 F HA -0.058 4.468 4.527 -0.001 0.000 0.297 318 F C 2.302 178.138 175.800 0.059 0.000 1.103 318 F CA 1.625 59.607 58.000 -0.030 0.000 1.248 318 F CB -0.778 38.166 39.000 -0.093 0.000 0.999 318 F HN 0.055 nan 8.300 nan 0.000 0.475 319 G N -1.419 107.567 108.800 0.310 0.000 2.480 319 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.216 319 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.216 319 G C 1.633 176.632 174.900 0.165 0.000 1.200 319 G CA 1.036 46.277 45.100 0.235 0.000 0.782 319 G HN 0.397 nan 8.290 nan 0.000 0.554 320 Y N 1.937 122.310 120.300 0.122 0.000 2.114 320 Y HA -0.200 4.349 4.550 -0.001 0.000 0.282 320 Y C 3.232 179.142 175.900 0.017 0.000 1.165 320 Y CA 1.929 60.079 58.100 0.083 0.000 1.148 320 Y CB -0.368 38.163 38.460 0.117 0.000 0.972 320 Y HN 0.231 nan 8.280 nan 0.000 0.504 321 S N 0.295 116.025 115.700 0.050 0.000 2.359 321 S HA -0.240 4.229 4.470 -0.001 0.000 0.224 321 S C 1.663 176.150 174.600 -0.188 0.000 1.035 321 S CA 1.731 59.877 58.200 -0.090 0.000 1.018 321 S CB -0.532 62.574 63.200 -0.157 0.000 0.876 321 S HN 0.582 nan 8.310 nan 0.000 0.448 322 N N 0.716 119.303 118.700 -0.189 0.000 2.223 322 N HA 0.007 4.746 4.740 -0.001 0.000 0.185 322 N C 1.756 177.165 175.510 -0.170 0.000 1.016 322 N CA 0.677 53.622 53.050 -0.174 0.000 0.863 322 N CB -0.057 38.346 38.487 -0.138 0.000 0.983 322 N HN 0.106 nan 8.380 nan 0.000 0.429 323 R N 0.313 120.695 120.500 -0.196 0.000 2.096 323 R HA 0.028 4.367 4.340 -0.001 0.000 0.235 323 R C 1.909 178.046 176.300 -0.272 0.000 1.127 323 R CA 0.472 56.435 56.100 -0.228 0.000 0.968 323 R CB -1.036 29.117 30.300 -0.245 0.000 0.861 323 R HN 0.178 nan 8.270 nan 0.000 0.440 324 V N 0.545 120.255 119.914 -0.339 0.000 2.343 324 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 324 V C 2.507 178.496 176.094 -0.175 0.000 1.051 324 V CA 1.472 63.609 62.300 -0.272 0.000 1.036 324 V CB -0.418 31.263 31.823 -0.237 0.000 0.654 324 V HN 0.011 nan 8.190 nan 0.000 0.451 325 V N 0.058 119.879 119.914 -0.155 0.000 2.270 325 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 325 V C 2.305 178.332 176.094 -0.111 0.000 1.043 325 V CA 2.111 64.341 62.300 -0.118 0.000 1.014 325 V CB -0.712 31.043 31.823 -0.113 0.000 0.645 325 V HN 0.528 nan 8.190 nan 0.000 0.447 326 D N 0.056 120.379 120.400 -0.127 0.000 2.133 326 D HA -0.192 4.448 4.640 -0.001 0.000 0.195 326 D C 1.953 178.181 176.300 -0.121 0.000 0.997 326 D CA 1.318 55.245 54.000 -0.121 0.000 0.840 326 D CB -0.356 40.354 40.800 -0.150 0.000 0.947 326 D HN 0.329 nan 8.370 nan 0.000 0.452 327 L N 0.268 121.398 121.223 -0.155 0.000 2.017 327 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 327 L C 2.259 179.036 176.870 -0.154 0.000 1.073 327 L CA 1.540 56.281 54.840 -0.166 0.000 0.745 327 L CB -0.476 41.466 42.059 -0.195 0.000 0.894 327 L HN -0.009 nan 8.230 nan 0.000 0.432 328 M N -1.205 118.319 119.600 -0.125 0.000 2.159 328 M HA -0.166 4.314 4.480 -0.001 0.000 0.263 328 M C 2.263 178.580 176.300 0.028 0.000 1.063 328 M CA 1.615 56.889 55.300 -0.045 0.000 1.110 328 M CB -0.564 32.062 32.600 0.043 0.000 1.374 328 M HN 0.444 nan 8.290 nan 0.000 0.411 329 A N -0.523 122.289 122.820 -0.013 0.000 1.933 329 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 329 A C 1.815 179.406 177.584 0.013 0.000 1.175 329 A CA 2.200 54.233 52.037 -0.007 0.000 0.628 329 A CB -1.027 17.959 19.000 -0.023 0.000 0.814 329 A HN 0.577 nan 8.150 nan 0.000 0.444 330 H N -0.260 118.760 119.070 -0.083 0.000 2.326 330 H HA -0.044 4.511 4.556 -0.001 0.000 0.301 330 H C 1.970 177.253 175.328 -0.074 0.000 1.081 330 H CA 2.242 58.254 56.048 -0.061 0.000 1.334 330 H CB -0.313 29.412 29.762 -0.060 0.000 1.385 330 H HN 0.432 nan 8.280 nan 0.000 0.504 331 M N -0.150 119.275 119.600 -0.293 0.000 2.080 331 M HA -0.168 4.312 4.480 -0.001 0.000 0.260 331 M C 2.667 178.953 176.300 -0.024 0.000 1.068 331 M CA 1.648 56.723 55.300 -0.376 0.000 1.109 331 M CB -0.445 31.792 32.600 -0.604 0.000 1.342 331 M HN 0.457 nan 8.290 nan 0.000 0.405 332 A N 0.648 123.521 122.820 0.089 0.000 1.940 332 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 332 A C 2.273 179.849 177.584 -0.013 0.000 1.176 332 A CA 2.236 54.313 52.037 0.066 0.000 0.631 332 A CB -0.994 17.996 19.000 -0.017 0.000 0.814 332 A HN 0.620 nan 8.150 nan 0.000 0.446 333 S N -1.250 114.414 115.700 -0.060 0.000 2.547 333 S HA -0.009 4.460 4.470 -0.001 0.000 0.235 333 S C 1.358 175.915 174.600 -0.072 0.000 0.980 333 S CA 1.036 59.198 58.200 -0.064 0.000 0.941 333 S CB -0.067 63.098 63.200 -0.058 0.000 0.763 333 S HN 0.445 nan 8.310 nan 0.000 0.532 334 K N 0.639 120.995 120.400 -0.073 0.000 2.353 334 K HA 0.305 4.625 4.320 -0.001 0.000 0.195 334 K C 0.399 177.006 176.600 0.011 0.000 1.031 334 K CA 0.017 56.283 56.287 -0.035 0.000 1.079 334 K CB 0.079 32.576 32.500 -0.005 0.000 0.857 334 K HN 0.426 nan 8.250 nan 0.000 0.535 335 E N 0.000 120.218 120.200 0.029 0.000 2.725 335 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 335 E CA 0.000 56.421 56.400 0.035 0.000 0.976 335 E CB 0.000 29.720 29.700 0.033 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440