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 1mc3_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXKGIILAGG SGTRLHPITR GVSKQLLPIY DKPXIYYPLS VLXLAGIREI DATA SEQUENCE LIITTPEDKG YFQRLLGDGS EFGIQLEYAE QPSPDGLAQA FIIGETFLNG DATA SEQUENCE EPSCLVLGDN IFFGQGFSPK LRHVAARTEG ATVFGYQVXD PERFGVVEFD DATA SEQUENCE DNFRAISLEE KPKQPKSNWA VTGLYFYDSK VVEYAKQVKP SERGELEITS DATA SEQUENCE INQXYLEAGN LTVELLGRGF AWLDTGTHDS LIEASTFVQT VEKRQGFKIA DATA SEQUENCE CLEEIAWRNG WLDDEGVKRA ASSLAKTGYG QYLLELLRAR P 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.352 175.328 0.039 0.000 0.993 0 H CA 0.000 56.071 56.048 0.038 0.000 1.023 0 H CB 0.000 29.774 29.762 0.021 0.000 1.292 3 G N 1.421 110.309 108.800 0.148 0.000 2.524 3 G HA2 0.814 4.774 3.960 0.000 0.000 0.310 3 G HA3 0.814 4.774 3.960 0.000 0.000 0.310 3 G C -1.003 173.921 174.900 0.041 0.000 1.279 3 G CA -0.620 44.523 45.100 0.073 0.000 0.974 3 G HN 0.375 nan 8.290 nan 0.000 0.484 4 I N 0.532 121.084 120.570 -0.031 0.000 2.689 4 I HA 0.497 4.667 4.170 0.000 0.000 0.299 4 I C -0.729 175.310 176.117 -0.130 0.000 1.059 4 I CA -0.891 60.321 61.300 -0.147 0.000 1.055 4 I CB 2.660 40.540 38.000 -0.200 0.000 1.243 4 I HN 0.184 nan 8.210 nan 0.000 0.425 5 I N 5.626 126.095 120.570 -0.168 0.000 2.468 5 I HA 0.239 4.410 4.170 0.000 0.000 0.285 5 I C -0.989 175.046 176.117 -0.137 0.000 1.039 5 I CA -0.815 60.419 61.300 -0.110 0.000 1.074 5 I CB 1.874 39.820 38.000 -0.090 0.000 1.228 5 I HN 0.211 nan 8.210 nan 0.000 0.436 6 L N 5.824 126.990 121.223 -0.094 0.000 2.385 6 L HA 0.311 4.651 4.340 0.000 0.000 0.281 6 L C 0.882 177.712 176.870 -0.066 0.000 1.106 6 L CA 0.394 55.175 54.840 -0.098 0.000 0.856 6 L CB 0.668 42.689 42.059 -0.064 0.000 1.186 6 L HN 0.771 nan 8.230 nan 0.000 0.453 7 A N 3.264 126.010 122.820 -0.123 0.000 2.643 7 A HA 0.630 4.950 4.320 0.000 0.000 0.295 7 A C 0.867 178.395 177.584 -0.093 0.000 1.065 7 A CA 0.216 52.189 52.037 -0.107 0.000 0.986 7 A CB 0.050 18.894 19.000 -0.260 0.000 1.212 7 A HN 0.716 nan 8.150 nan 0.000 0.516 8 G N -0.504 108.258 108.800 -0.063 0.000 3.392 8 G HA2 0.634 4.595 3.960 0.000 0.000 0.188 8 G HA3 0.634 4.595 3.960 0.000 0.000 0.188 8 G C 0.740 175.643 174.900 0.004 0.000 1.485 8 G CA -0.057 45.025 45.100 -0.029 0.000 0.943 8 G HN 1.745 nan 8.290 nan 0.000 0.627 9 G N -1.866 106.931 108.800 -0.005 0.000 2.787 9 G HA2 0.040 4.000 3.960 0.000 0.000 0.685 9 G HA3 0.040 4.000 3.960 0.000 0.000 0.685 9 G C 0.630 175.528 174.900 -0.004 0.000 1.437 9 G CA 0.320 45.417 45.100 -0.005 0.000 0.872 9 G HN 1.171 nan 8.290 nan 0.000 0.566 10 S N 0.174 115.861 115.700 -0.022 0.000 2.524 10 S HA 0.360 4.830 4.470 0.000 0.000 0.216 10 S C 2.037 176.582 174.600 -0.091 0.000 0.987 10 S CA 1.384 59.565 58.200 -0.033 0.000 0.909 10 S CB 0.211 63.391 63.200 -0.034 0.000 0.781 10 S HN 2.534 nan 8.310 nan 0.000 0.521 11 G N 2.987 111.730 108.800 -0.095 0.000 2.421 11 G HA2 -0.342 3.618 3.960 0.000 0.000 0.300 11 G HA3 -0.342 3.618 3.960 0.000 0.000 0.300 11 G C 0.881 175.609 174.900 -0.287 0.000 0.974 11 G CA 0.885 45.906 45.100 -0.132 0.000 1.062 11 G HN 0.627 nan 8.290 nan 0.000 0.514 12 T N -2.481 111.840 114.554 -0.388 0.000 2.833 12 T HA -0.099 4.251 4.350 0.000 0.000 0.269 12 T C 2.113 176.548 174.700 -0.443 0.000 1.054 12 T CA 1.421 63.081 62.100 -0.733 0.000 1.135 12 T CB -0.138 68.473 68.868 -0.429 0.000 0.869 12 T HN 0.528 nan 8.240 nan 0.000 0.466 13 R N 0.374 120.719 120.500 -0.258 0.000 2.285 13 R HA 0.225 4.565 4.340 0.000 0.000 0.213 13 R C 1.258 177.348 176.300 -0.350 0.000 1.068 13 R CA 0.628 56.596 56.100 -0.220 0.000 1.004 13 R CB -0.296 29.896 30.300 -0.180 0.000 0.873 13 R HN 0.436 nan 8.270 nan 0.000 0.467 14 L N -1.202 119.840 121.223 -0.301 0.000 2.965 14 L HA 0.152 4.492 4.340 0.000 0.000 0.254 14 L C 1.178 178.123 176.870 0.125 0.000 1.220 14 L CA -0.182 54.474 54.840 -0.307 0.000 1.023 14 L CB -0.075 41.913 42.059 -0.118 0.000 1.355 14 L HN 0.219 nan 8.230 nan 0.000 0.545 15 H N 1.770 120.863 119.070 0.037 0.000 2.297 15 H HA -0.205 4.351 4.556 0.000 0.000 0.289 15 H C -0.360 175.022 175.328 0.089 0.000 1.105 15 H CA 2.388 58.479 56.048 0.072 0.000 1.219 15 H CB -0.470 29.318 29.762 0.043 0.000 1.351 15 H HN 0.278 nan 8.280 nan 0.000 0.481 16 P HA -0.209 nan 4.420 nan 0.000 0.216 16 P C 1.451 178.811 177.300 0.099 0.000 1.154 16 P CA 1.690 64.848 63.100 0.097 0.000 0.865 16 P CB -0.161 31.567 31.700 0.046 0.000 0.789 17 I N 0.471 121.126 120.570 0.142 0.000 2.113 17 I HA -0.180 3.990 4.170 0.000 0.000 0.238 17 I C 2.301 178.478 176.117 0.100 0.000 1.070 17 I CA 2.302 63.665 61.300 0.105 0.000 1.332 17 I CB -1.727 36.344 38.000 0.118 0.000 1.044 17 I HN 0.038 nan 8.210 nan 0.000 0.402 18 T N -1.216 113.421 114.554 0.138 0.000 3.228 18 T HA -0.024 4.326 4.350 0.000 0.000 0.261 18 T C 1.626 176.412 174.700 0.142 0.000 1.171 18 T CA 0.450 62.616 62.100 0.110 0.000 1.056 18 T CB -0.491 68.416 68.868 0.064 0.000 0.938 18 T HN 0.298 nan 8.240 nan 0.000 0.539 19 R N 0.038 120.624 120.500 0.144 0.000 2.236 19 R HA 0.189 4.529 4.340 0.000 0.000 0.208 19 R C 2.415 178.726 176.300 0.019 0.000 1.036 19 R CA 0.804 56.948 56.100 0.072 0.000 1.001 19 R CB -0.084 30.206 30.300 -0.016 0.000 0.896 19 R HN 0.574 nan 8.270 nan 0.000 0.464 20 G N -0.400 108.405 108.800 0.009 0.000 2.865 20 G HA2 0.128 4.088 3.960 0.000 0.000 0.204 20 G HA3 0.128 4.088 3.960 0.000 0.000 0.204 20 G C 0.052 174.904 174.900 -0.079 0.000 1.140 20 G CA -0.101 44.979 45.100 -0.033 0.000 0.842 20 G HN -0.007 nan 8.290 nan 0.000 0.631 21 V N 0.804 120.682 119.914 -0.060 0.000 2.715 21 V HA 0.588 4.708 4.120 0.000 0.000 0.310 21 V C 0.339 176.410 176.094 -0.039 0.000 1.054 21 V CA -0.909 61.329 62.300 -0.102 0.000 0.928 21 V CB 1.702 33.481 31.823 -0.073 0.000 1.007 21 V HN 0.288 nan 8.190 nan 0.000 0.437 22 S N 1.985 117.664 115.700 -0.035 0.000 2.560 22 S HA 0.046 4.516 4.470 0.000 0.000 0.284 22 S C 1.292 175.930 174.600 0.063 0.000 1.327 22 S CA 0.151 58.385 58.200 0.057 0.000 1.055 22 S CB 0.410 63.725 63.200 0.192 0.000 0.868 22 S HN 0.850 nan 8.310 nan 0.000 0.506 23 K N 2.627 123.069 120.400 0.071 0.000 2.113 23 K HA -0.179 4.141 4.320 0.000 0.000 0.208 23 K C 1.558 178.212 176.600 0.089 0.000 1.047 23 K CA 1.817 58.139 56.287 0.058 0.000 0.928 23 K CB -0.181 32.339 32.500 0.033 0.000 0.716 23 K HN 0.622 nan 8.250 nan 0.000 0.446 24 Q N 0.240 120.139 119.800 0.164 0.000 2.515 24 Q HA 0.062 4.402 4.340 0.000 0.000 0.212 24 Q C 1.202 177.311 176.000 0.183 0.000 0.970 24 Q CA 0.593 56.535 55.803 0.231 0.000 0.941 24 Q CB 0.244 29.207 28.738 0.374 0.000 0.998 24 Q HN 0.373 nan 8.270 nan 0.000 0.518 25 L N -0.825 120.432 121.223 0.056 0.000 2.616 25 L HA 0.210 4.550 4.340 0.000 0.000 0.229 25 L C 0.184 177.052 176.870 -0.003 0.000 1.110 25 L CA -0.211 54.598 54.840 -0.052 0.000 0.884 25 L CB 0.189 42.146 42.059 -0.171 0.000 1.115 25 L HN 0.148 nan 8.230 nan 0.000 0.481 26 L N 1.652 122.891 121.223 0.027 0.000 2.473 26 L HA 0.178 4.519 4.340 0.000 0.000 0.268 26 L C -1.952 174.935 176.870 0.029 0.000 1.215 26 L CA -1.455 53.400 54.840 0.023 0.000 0.823 26 L CB 0.007 42.084 42.059 0.029 0.000 1.099 26 L HN -0.132 nan 8.230 nan 0.000 0.483 27 P HA 0.260 nan 4.420 nan 0.000 0.290 27 P C -1.016 176.312 177.300 0.047 0.000 1.276 27 P CA -0.372 62.743 63.100 0.026 0.000 0.808 27 P CB 1.621 33.316 31.700 -0.008 0.000 0.966 28 I N 5.616 126.241 120.570 0.092 0.000 2.388 28 I HA 0.115 4.285 4.170 0.000 0.000 0.281 28 I C 0.923 177.169 176.117 0.215 0.000 1.046 28 I CA -0.244 61.086 61.300 0.049 0.000 1.187 28 I CB -0.840 37.025 38.000 -0.225 0.000 1.351 28 I HN 0.542 nan 8.210 nan 0.000 0.472 29 Y N 5.659 125.967 120.300 0.012 0.000 2.819 29 Y HA -0.442 4.109 4.550 0.000 0.000 0.471 29 Y C 1.070 176.982 175.900 0.020 0.000 1.148 29 Y CA 2.152 60.261 58.100 0.016 0.000 2.713 29 Y CB -0.868 37.603 38.460 0.020 0.000 1.168 29 Y HN 0.667 nan 8.280 nan 0.000 0.618 30 D N 1.433 121.588 120.400 -0.407 0.000 2.433 30 D HA 0.239 4.879 4.640 0.000 0.000 0.211 30 D C -0.244 175.914 176.300 -0.238 0.000 1.114 30 D CA 0.229 53.936 54.000 -0.488 0.000 0.837 30 D CB 0.189 40.563 40.800 -0.709 0.000 0.984 30 D HN 0.489 nan 8.370 nan 0.000 0.505 31 K N 0.635 120.973 120.400 -0.103 0.000 2.375 31 K HA 0.514 4.834 4.320 0.000 0.000 0.249 31 K C -2.798 173.718 176.600 -0.139 0.000 0.942 31 K CA -2.018 54.113 56.287 -0.260 0.000 0.806 31 K CB 2.440 34.800 32.500 -0.235 0.000 1.227 31 K HN -0.204 nan 8.250 nan 0.000 0.430 35 Y N 0.934 121.282 120.300 0.079 0.000 2.315 35 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 35 Y C 1.979 177.794 175.900 -0.142 0.000 1.154 35 Y CA 2.411 60.448 58.100 -0.106 0.000 1.229 35 Y CB -0.562 37.761 38.460 -0.228 0.000 0.980 35 Y HN 0.328 nan 8.280 nan 0.000 0.540 36 Y N -0.225 120.225 120.300 0.250 0.000 2.138 36 Y HA -0.105 4.445 4.550 0.000 0.000 0.286 36 Y C 0.017 176.040 175.900 0.205 0.000 1.115 36 Y CA 1.051 59.280 58.100 0.214 0.000 1.105 36 Y CB -2.083 36.489 38.460 0.188 0.000 1.004 36 Y HN 0.013 nan 8.280 nan 0.000 0.494 37 P HA -0.194 nan 4.420 nan 0.000 0.216 37 P C 1.791 179.186 177.300 0.158 0.000 1.150 37 P CA 1.315 64.573 63.100 0.265 0.000 0.837 37 P CB 0.013 31.842 31.700 0.216 0.000 0.786 38 L N 1.256 122.535 121.223 0.093 0.000 2.012 38 L HA -0.178 4.162 4.340 0.000 0.000 0.210 38 L C 2.749 179.635 176.870 0.027 0.000 1.073 38 L CA 2.634 57.475 54.840 0.002 0.000 0.748 38 L CB -1.706 40.284 42.059 -0.116 0.000 0.891 38 L HN 0.066 nan 8.230 nan 0.000 0.431 39 S N -1.890 113.837 115.700 0.045 0.000 2.400 39 S HA -0.186 4.284 4.470 0.000 0.000 0.232 39 S C 1.960 176.647 174.600 0.145 0.000 1.025 39 S CA 1.460 59.713 58.200 0.088 0.000 0.993 39 S CB -1.183 62.078 63.200 0.101 0.000 0.808 39 S HN 0.252 nan 8.310 nan 0.000 0.478 40 V N 2.204 122.223 119.914 0.174 0.000 2.237 40 V HA -0.033 4.087 4.120 0.000 0.000 0.245 40 V C 1.916 178.047 176.094 0.061 0.000 1.046 40 V CA 1.385 63.780 62.300 0.159 0.000 1.007 40 V CB -0.902 31.019 31.823 0.164 0.000 0.638 40 V HN 0.476 nan 8.190 nan 0.000 0.445 44 A N 0.210 123.034 122.820 0.007 0.000 2.251 44 A HA 0.513 4.833 4.320 0.000 0.000 0.209 44 A C 1.608 179.238 177.584 0.078 0.000 1.187 44 A CA 0.946 52.998 52.037 0.023 0.000 0.823 44 A CB -0.229 18.831 19.000 0.100 0.000 0.846 44 A HN 0.700 nan 8.150 nan 0.000 0.486 45 G N -0.485 108.391 108.800 0.127 0.000 2.160 45 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 45 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 45 G C -0.039 175.101 174.900 0.399 0.000 1.022 45 G CA 0.314 45.560 45.100 0.244 0.000 0.741 45 G HN 0.499 nan 8.290 nan 0.000 0.508 46 I N -0.130 120.637 120.570 0.329 0.000 2.321 46 I HA 0.371 4.541 4.170 0.000 0.000 0.291 46 I C 1.491 177.623 176.117 0.024 0.000 0.998 46 I CA -0.837 60.543 61.300 0.133 0.000 1.227 46 I CB 1.246 39.285 38.000 0.064 0.000 1.368 46 I HN 0.070 nan 8.210 nan 0.000 0.466 47 R N 3.375 123.787 120.500 -0.146 0.000 2.254 47 R HA 0.174 4.514 4.340 0.000 0.000 0.193 47 R C -0.026 176.174 176.300 -0.168 0.000 0.929 47 R CA 0.161 56.043 56.100 -0.364 0.000 1.038 47 R CB 0.355 30.317 30.300 -0.564 0.000 1.009 47 R HN 0.588 nan 8.270 nan 0.000 0.512 48 E N 1.769 121.942 120.200 -0.044 0.000 2.081 48 E HA 0.315 4.665 4.350 0.000 0.000 0.281 48 E C -0.818 175.881 176.600 0.165 0.000 0.986 48 E CA -0.081 56.368 56.400 0.081 0.000 0.796 48 E CB 1.248 31.020 29.700 0.122 0.000 1.085 48 E HN 0.092 nan 8.360 nan 0.000 0.398 49 I N 4.166 124.796 120.570 0.100 0.000 2.478 49 I HA 0.217 4.387 4.170 0.000 0.000 0.287 49 I C -0.885 175.075 176.117 -0.261 0.000 1.042 49 I CA -1.046 60.237 61.300 -0.027 0.000 1.067 49 I CB 1.528 39.469 38.000 -0.099 0.000 1.233 49 I HN 0.312 nan 8.210 nan 0.000 0.431 50 L N 8.047 128.931 121.223 -0.566 0.000 2.275 50 L HA 0.596 4.936 4.340 0.000 0.000 0.288 50 L C -0.881 175.669 176.870 -0.533 0.000 1.046 50 L CA 0.145 54.476 54.840 -0.849 0.000 0.805 50 L CB 0.899 42.019 42.059 -1.566 0.000 1.193 50 L HN 0.417 nan 8.230 nan 0.000 0.426 51 I N 6.622 126.891 120.570 -0.501 0.000 2.339 51 I HA 0.339 4.510 4.170 0.000 0.000 0.290 51 I C -0.488 175.447 176.117 -0.304 0.000 0.994 51 I CA -0.438 60.631 61.300 -0.385 0.000 1.191 51 I CB 1.366 39.120 38.000 -0.410 0.000 1.343 51 I HN 0.564 nan 8.210 nan 0.000 0.458 52 I N 6.390 126.797 120.570 -0.272 0.000 2.321 52 I HA 0.325 4.495 4.170 0.000 0.000 0.291 52 I C 0.477 176.457 176.117 -0.229 0.000 0.998 52 I CA -0.089 61.082 61.300 -0.215 0.000 1.227 52 I CB 1.543 39.423 38.000 -0.200 0.000 1.368 52 I HN 0.604 nan 8.210 nan 0.000 0.466 53 T N 0.711 115.147 114.554 -0.196 0.000 2.831 53 T HA 0.537 4.887 4.350 0.000 0.000 0.287 53 T C 0.024 174.676 174.700 -0.080 0.000 1.070 53 T CA -0.765 61.209 62.100 -0.211 0.000 1.010 53 T CB 1.709 70.367 68.868 -0.350 0.000 1.264 53 T HN 0.563 nan 8.240 nan 0.000 0.532 54 T N -1.166 113.374 114.554 -0.024 0.000 2.828 54 T HA 0.416 4.766 4.350 0.000 0.000 0.290 54 T C -1.857 172.854 174.700 0.019 0.000 1.019 54 T CA -1.377 60.726 62.100 0.004 0.000 1.031 54 T CB 0.326 69.209 68.868 0.024 0.000 1.001 54 T HN 0.360 nan 8.240 nan 0.000 0.531 55 P HA -0.005 nan 4.420 nan 0.000 0.218 55 P C 1.063 178.380 177.300 0.028 0.000 1.149 55 P CA 0.898 64.009 63.100 0.018 0.000 0.817 55 P CB 0.047 31.753 31.700 0.011 0.000 0.785 56 E N -0.623 119.592 120.200 0.024 0.000 2.107 56 E HA -0.121 4.229 4.350 0.000 0.000 0.191 56 E C 1.465 178.075 176.600 0.017 0.000 0.982 56 E CA 1.017 57.423 56.400 0.010 0.000 0.809 56 E CB -0.651 29.041 29.700 -0.013 0.000 0.756 56 E HN 0.302 nan 8.360 nan 0.000 0.459 57 D N 0.517 120.961 120.400 0.074 0.000 2.305 57 D HA -0.063 4.578 4.640 0.000 0.000 0.206 57 D C 1.541 178.052 176.300 0.353 0.000 0.974 57 D CA 0.238 54.335 54.000 0.161 0.000 0.871 57 D CB 0.008 41.003 40.800 0.325 0.000 0.947 57 D HN 0.030 nan 8.370 nan 0.000 0.516 58 K N 1.196 121.748 120.400 0.254 0.000 2.044 58 K HA -0.229 4.091 4.320 0.000 0.000 0.224 58 K C 2.055 178.749 176.600 0.157 0.000 1.056 58 K CA 2.092 58.493 56.287 0.189 0.000 0.962 58 K CB -0.682 31.844 32.500 0.042 0.000 0.730 58 K HN 0.187 nan 8.250 nan 0.000 0.453 59 G N -0.737 108.135 108.800 0.120 0.000 2.462 59 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 59 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 59 G C 1.321 176.297 174.900 0.126 0.000 1.121 59 G CA 0.850 45.998 45.100 0.080 0.000 0.758 59 G HN 0.341 nan 8.290 nan 0.000 0.559 60 Y N -0.234 120.063 120.300 -0.005 0.000 2.263 60 Y HA 0.114 4.664 4.550 0.000 0.000 0.292 60 Y C 2.417 178.239 175.900 -0.130 0.000 1.130 60 Y CA 0.514 58.558 58.100 -0.093 0.000 1.179 60 Y CB -0.377 37.983 38.460 -0.167 0.000 0.998 60 Y HN 0.216 nan 8.280 nan 0.000 0.532 61 F N -0.034 120.006 119.950 0.149 0.000 2.146 61 F HA -0.233 4.294 4.527 0.000 0.000 0.298 61 F C 2.374 178.219 175.800 0.077 0.000 1.096 61 F CA 1.545 59.630 58.000 0.143 0.000 1.275 61 F CB -0.651 38.474 39.000 0.209 0.000 1.008 61 F HN 0.024 nan 8.300 nan 0.000 0.480 62 Q N -0.161 119.660 119.800 0.034 0.000 2.084 62 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 62 Q C 2.299 178.309 176.000 0.015 0.000 0.978 62 Q CA 1.389 57.119 55.803 -0.122 0.000 0.844 62 Q CB -0.390 28.153 28.738 -0.324 0.000 0.898 62 Q HN 0.359 nan 8.270 nan 0.000 0.426 63 R N 0.623 121.110 120.500 -0.022 0.000 2.159 63 R HA -0.165 4.176 4.340 0.000 0.000 0.237 63 R C 2.021 178.313 176.300 -0.013 0.000 1.131 63 R CA 1.026 57.092 56.100 -0.056 0.000 0.982 63 R CB -0.018 30.182 30.300 -0.166 0.000 0.868 63 R HN 0.244 nan 8.270 nan 0.000 0.453 64 L N -0.495 120.751 121.223 0.038 0.000 2.357 64 L HA 0.147 4.487 4.340 0.000 0.000 0.211 64 L C 1.364 178.375 176.870 0.236 0.000 1.075 64 L CA 1.141 56.040 54.840 0.098 0.000 0.830 64 L CB 0.361 42.459 42.059 0.065 0.000 0.996 64 L HN 0.115 nan 8.230 nan 0.000 0.467 65 L N -1.168 120.228 121.223 0.287 0.000 2.642 65 L HA 0.479 4.819 4.340 0.000 0.000 0.233 65 L C 1.430 178.522 176.870 0.369 0.000 1.077 65 L CA 0.218 55.290 54.840 0.386 0.000 0.879 65 L CB -0.506 41.772 42.059 0.365 0.000 1.151 65 L HN 0.385 nan 8.230 nan 0.000 0.495 66 G N 2.339 111.308 108.800 0.281 0.000 2.574 66 G HA2 -0.398 3.563 3.960 0.000 0.000 0.282 66 G HA3 -0.398 3.563 3.960 0.000 0.000 0.282 66 G C 0.226 175.305 174.900 0.297 0.000 1.257 66 G CA 0.525 45.755 45.100 0.217 0.000 0.956 66 G HN 0.508 nan 8.290 nan 0.000 0.560 67 D N 0.448 120.970 120.400 0.203 0.000 2.349 67 D HA 0.372 5.013 4.640 0.000 0.000 0.224 67 D C 1.869 178.255 176.300 0.145 0.000 1.029 67 D CA 1.301 55.411 54.000 0.183 0.000 0.879 67 D CB -0.370 40.500 40.800 0.116 0.000 0.906 67 D HN 2.197 nan 8.370 nan 0.000 0.528 68 G N 0.243 109.163 108.800 0.200 0.000 2.176 68 G HA2 -0.382 3.578 3.960 0.000 0.000 0.253 68 G HA3 -0.382 3.578 3.960 0.000 0.000 0.253 68 G C 1.275 176.278 174.900 0.173 0.000 0.979 68 G CA 0.860 46.117 45.100 0.261 0.000 0.641 68 G HN 0.637 nan 8.290 nan 0.000 0.530 69 S N -0.114 115.626 115.700 0.068 0.000 2.419 69 S HA -0.025 4.446 4.470 0.000 0.000 0.233 69 S C 1.611 176.176 174.600 -0.060 0.000 1.016 69 S CA 1.707 59.913 58.200 0.009 0.000 0.974 69 S CB -0.117 63.084 63.200 0.003 0.000 0.786 69 S HN 0.562 nan 8.310 nan 0.000 0.492 70 E N 0.211 120.294 120.200 -0.196 0.000 2.338 70 E HA 0.038 4.388 4.350 0.000 0.000 0.197 70 E C 0.239 176.471 176.600 -0.613 0.000 1.007 70 E CA 0.864 56.980 56.400 -0.474 0.000 0.849 70 E CB -0.092 29.152 29.700 -0.759 0.000 0.774 70 E HN 0.807 nan 8.360 nan 0.000 0.506 71 F N -1.348 118.633 119.950 0.053 0.000 2.683 71 F HA 0.337 4.864 4.527 0.000 0.000 0.306 71 F C 0.999 176.861 175.800 0.102 0.000 1.102 71 F CA -0.029 58.021 58.000 0.084 0.000 1.244 71 F CB 1.091 40.114 39.000 0.038 0.000 1.029 71 F HN -0.087 nan 8.300 nan 0.000 0.545 72 G N 2.761 111.649 108.800 0.146 0.000 2.359 72 G HA2 -0.260 3.700 3.960 0.000 0.000 0.298 72 G HA3 -0.260 3.700 3.960 0.000 0.000 0.298 72 G C -0.196 174.630 174.900 -0.124 0.000 1.030 72 G CA 0.584 45.724 45.100 0.066 0.000 1.149 72 G HN 0.613 nan 8.290 nan 0.000 0.512 73 I N -5.211 115.304 120.570 -0.091 0.000 3.004 73 I HA 0.914 5.084 4.170 0.000 0.000 0.305 73 I C -0.333 175.727 176.117 -0.095 0.000 1.312 73 I CA -1.051 60.123 61.300 -0.212 0.000 0.992 73 I CB 1.718 39.624 38.000 -0.157 0.000 1.282 73 I HN 0.431 nan 8.210 nan 0.000 0.449 74 Q N 4.839 124.575 119.800 -0.107 0.000 2.430 74 Q HA 0.642 4.982 4.340 0.000 0.000 0.245 74 Q C -1.279 174.705 176.000 -0.027 0.000 1.021 74 Q CA -0.409 55.372 55.803 -0.036 0.000 0.867 74 Q CB 0.944 29.671 28.738 -0.018 0.000 1.210 74 Q HN 0.637 nan 8.270 nan 0.000 0.487 75 L N 1.922 123.120 121.223 -0.041 0.000 2.292 75 L HA 0.508 4.848 4.340 0.000 0.000 0.284 75 L C 0.313 177.073 176.870 -0.183 0.000 1.065 75 L CA -0.456 54.289 54.840 -0.158 0.000 0.806 75 L CB 1.670 43.606 42.059 -0.205 0.000 1.175 75 L HN 0.728 nan 8.230 nan 0.000 0.431 76 E N 2.136 122.158 120.200 -0.297 0.000 2.277 76 E HA 0.487 4.837 4.350 0.000 0.000 0.266 76 E C -1.701 174.637 176.600 -0.438 0.000 0.901 76 E CA -0.755 55.526 56.400 -0.198 0.000 0.782 76 E CB 2.546 32.220 29.700 -0.044 0.000 1.228 76 E HN 0.292 nan 8.360 nan 0.000 0.424 77 Y N -0.034 120.213 120.300 -0.087 0.000 2.524 77 Y HA 0.714 5.264 4.550 0.000 0.000 0.344 77 Y C -0.113 175.720 175.900 -0.112 0.000 1.012 77 Y CA -0.813 57.218 58.100 -0.114 0.000 1.068 77 Y CB 2.289 40.714 38.460 -0.058 0.000 1.249 77 Y HN 0.553 nan 8.280 nan 0.000 0.468 78 A N 1.179 124.013 122.820 0.024 0.000 2.547 78 A HA 0.647 4.968 4.320 0.000 0.000 0.297 78 A C -1.582 175.984 177.584 -0.030 0.000 1.056 78 A CA -1.047 50.977 52.037 -0.022 0.000 0.688 78 A CB 1.264 20.210 19.000 -0.089 0.000 1.282 78 A HN 0.737 nan 8.150 nan 0.000 0.400 79 E N 1.329 121.518 120.200 -0.019 0.000 2.175 79 E HA 0.399 4.749 4.350 0.000 0.000 0.278 79 E C -0.690 175.890 176.600 -0.032 0.000 0.969 79 E CA -0.600 55.786 56.400 -0.023 0.000 0.796 79 E CB 1.863 31.559 29.700 -0.006 0.000 1.104 79 E HN 0.585 nan 8.360 nan 0.000 0.395 80 Q N 4.354 124.130 119.800 -0.040 0.000 2.466 80 Q HA 0.169 4.509 4.340 0.000 0.000 0.242 80 Q C -2.029 173.958 176.000 -0.021 0.000 1.046 80 Q CA -2.161 53.619 55.803 -0.037 0.000 0.841 80 Q CB 0.844 29.550 28.738 -0.053 0.000 1.193 80 Q HN 0.252 nan 8.270 nan 0.000 0.508 81 P HA -0.210 nan 4.420 nan 0.000 0.219 81 P C -0.107 177.191 177.300 -0.003 0.000 1.158 81 P CA 1.261 64.359 63.100 -0.005 0.000 0.895 81 P CB 0.243 31.941 31.700 -0.003 0.000 0.792 82 S N -2.602 113.095 115.700 -0.005 0.000 2.540 82 S HA 0.439 4.909 4.470 0.000 0.000 0.275 82 S C -2.890 171.707 174.600 -0.006 0.000 1.123 82 S CA -1.937 56.262 58.200 -0.002 0.000 0.907 82 S CB 1.325 64.526 63.200 0.002 0.000 1.081 82 S HN -0.179 nan 8.310 nan 0.000 0.476 83 P HA 0.218 nan 4.420 nan 0.000 0.244 83 P C -0.567 176.731 177.300 -0.004 0.000 1.723 83 P CA -0.037 63.059 63.100 -0.007 0.000 1.110 83 P CB -0.367 31.330 31.700 -0.005 0.000 1.972 84 D N 1.168 121.565 120.400 -0.005 0.000 2.319 84 D HA 0.225 4.865 4.640 0.000 0.000 0.230 84 D C 1.388 177.689 176.300 0.002 0.000 1.094 84 D CA 0.743 54.743 54.000 -0.000 0.000 0.856 84 D CB 0.200 41.001 40.800 0.001 0.000 0.915 84 D HN 0.451 nan 8.370 nan 0.000 0.517 85 G N -0.224 108.576 108.800 -0.001 0.000 2.392 85 G HA2 -0.150 3.810 3.960 0.000 0.000 0.677 85 G HA3 -0.150 3.810 3.960 0.000 0.000 0.677 85 G C 0.360 175.256 174.900 -0.006 0.000 1.334 85 G CA -0.729 44.373 45.100 0.005 0.000 0.961 85 G HN 0.103 nan 8.290 nan 0.000 0.616 86 L N 0.530 121.754 121.223 0.001 0.000 2.162 86 L HA 0.132 4.472 4.340 0.000 0.000 0.205 86 L C 3.293 180.151 176.870 -0.020 0.000 1.086 86 L CA 1.685 56.513 54.840 -0.021 0.000 0.778 86 L CB -0.967 41.089 42.059 -0.005 0.000 0.928 86 L HN 0.893 nan 8.230 nan 0.000 0.446 87 A N 0.261 123.107 122.820 0.043 0.000 1.986 87 A HA -0.307 4.013 4.320 0.000 0.000 0.220 87 A C 2.264 179.924 177.584 0.126 0.000 1.171 87 A CA 1.950 54.069 52.037 0.136 0.000 0.640 87 A CB -0.676 18.381 19.000 0.096 0.000 0.811 87 A HN 0.530 nan 8.150 nan 0.000 0.451 88 Q N -0.590 119.225 119.800 0.025 0.000 2.368 88 Q HA -0.094 4.246 4.340 0.000 0.000 0.210 88 Q C 1.957 177.911 176.000 -0.076 0.000 0.982 88 Q CA 1.136 56.937 55.803 -0.005 0.000 0.884 88 Q CB -0.366 28.361 28.738 -0.017 0.000 0.933 88 Q HN 0.667 nan 8.270 nan 0.000 0.460 89 A N 0.004 122.699 122.820 -0.209 0.000 1.933 89 A HA -0.163 4.158 4.320 0.000 0.000 0.218 89 A C 1.546 178.868 177.584 -0.438 0.000 1.175 89 A CA 1.229 53.026 52.037 -0.399 0.000 0.628 89 A CB -0.773 17.846 19.000 -0.635 0.000 0.814 89 A HN 0.522 nan 8.150 nan 0.000 0.444 90 F N -0.193 119.727 119.950 -0.050 0.000 2.259 90 F HA -0.011 4.516 4.527 0.000 0.000 0.298 90 F C 2.076 177.867 175.800 -0.015 0.000 1.088 90 F CA 0.834 58.813 58.000 -0.034 0.000 1.358 90 F CB -0.394 38.563 39.000 -0.072 0.000 1.040 90 F HN 0.117 nan 8.300 nan 0.000 0.505 91 I N 0.250 120.890 120.570 0.117 0.000 2.072 91 I HA -0.306 3.864 4.170 0.000 0.000 0.235 91 I C 2.387 178.524 176.117 0.033 0.000 1.058 91 I CA 1.515 62.856 61.300 0.068 0.000 1.320 91 I CB -0.560 37.465 38.000 0.043 0.000 1.047 91 I HN 0.028 nan 8.210 nan 0.000 0.397 92 I N 0.804 121.370 120.570 -0.007 0.000 2.236 92 I HA -0.263 3.907 4.170 0.000 0.000 0.249 92 I C 2.060 178.169 176.117 -0.014 0.000 1.102 92 I CA 1.738 63.024 61.300 -0.024 0.000 1.365 92 I CB -0.697 37.264 38.000 -0.064 0.000 1.051 92 I HN 0.346 nan 8.210 nan 0.000 0.420 93 G N -0.517 108.272 108.800 -0.018 0.000 3.371 93 G HA2 -0.007 3.953 3.960 0.000 0.000 0.248 93 G HA3 -0.007 3.953 3.960 0.000 0.000 0.248 93 G C 1.149 176.140 174.900 0.152 0.000 1.161 93 G CA -0.258 44.867 45.100 0.042 0.000 0.796 93 G HN 0.335 nan 8.290 nan 0.000 0.539 94 E N 0.287 120.555 120.200 0.114 0.000 2.000 94 E HA -0.191 4.160 4.350 0.000 0.000 0.199 94 E C 2.809 179.475 176.600 0.110 0.000 1.011 94 E CA 1.760 58.227 56.400 0.112 0.000 0.836 94 E CB -0.271 29.473 29.700 0.073 0.000 0.778 94 E HN 0.351 nan 8.360 nan 0.000 0.462 95 T N 0.367 114.977 114.554 0.093 0.000 2.751 95 T HA -0.250 4.100 4.350 0.000 0.000 0.268 95 T C 1.562 176.325 174.700 0.105 0.000 1.045 95 T CA 1.876 64.024 62.100 0.080 0.000 1.142 95 T CB -0.656 68.256 68.868 0.073 0.000 0.851 95 T HN 0.204 nan 8.240 nan 0.000 0.474 96 F N 0.814 120.770 119.950 0.011 0.000 2.098 96 F HA 0.172 4.699 4.527 0.000 0.000 0.294 96 F C 2.140 177.956 175.800 0.027 0.000 1.107 96 F CA 0.684 58.691 58.000 0.010 0.000 1.234 96 F CB -0.253 38.743 39.000 -0.007 0.000 1.002 96 F HN 0.133 nan 8.300 nan 0.000 0.472 97 L N 0.054 121.323 121.223 0.078 0.000 2.127 97 L HA -0.247 4.094 4.340 0.000 0.000 0.211 97 L C 1.790 178.618 176.870 -0.069 0.000 1.089 97 L CA 1.396 56.235 54.840 -0.001 0.000 0.757 97 L CB -0.732 41.433 42.059 0.176 0.000 0.899 97 L HN 0.490 nan 8.230 nan 0.000 0.434 98 N N -0.800 117.882 118.700 -0.031 0.000 1.404 98 N HA -0.244 4.496 4.740 0.000 0.000 0.158 98 N C 0.842 176.350 175.510 -0.003 0.000 0.802 98 N CA 1.923 54.955 53.050 -0.030 0.000 1.056 98 N CB -1.513 36.933 38.487 -0.069 0.000 1.314 98 N HN 0.282 nan 8.380 nan 0.000 0.482 99 G N 0.896 109.691 108.800 -0.008 0.000 3.228 99 G HA2 0.258 4.218 3.960 0.000 0.000 0.245 99 G HA3 0.258 4.218 3.960 0.000 0.000 0.245 99 G C 0.177 175.090 174.900 0.022 0.000 1.051 99 G CA 0.042 45.145 45.100 0.006 0.000 0.809 99 G HN 0.523 nan 8.290 nan 0.000 0.531 100 E N 1.197 121.412 120.200 0.026 0.000 2.369 100 E HA 0.216 4.567 4.350 0.000 0.000 0.255 100 E C -2.116 174.535 176.600 0.085 0.000 1.172 100 E CA -1.460 54.972 56.400 0.054 0.000 0.932 100 E CB 0.752 30.491 29.700 0.064 0.000 1.040 100 E HN 0.112 nan 8.360 nan 0.000 0.454 101 P HA 0.029 nan 4.420 nan 0.000 0.276 101 P C -0.876 176.521 177.300 0.162 0.000 1.244 101 P CA -0.188 62.994 63.100 0.136 0.000 0.801 101 P CB 1.122 32.894 31.700 0.121 0.000 1.006 102 S N -0.022 115.811 115.700 0.223 0.000 2.732 102 S HA 0.587 5.057 4.470 0.000 0.000 0.293 102 S C -1.220 173.495 174.600 0.191 0.000 1.159 102 S CA -0.733 57.607 58.200 0.234 0.000 0.847 102 S CB 1.264 64.658 63.200 0.324 0.000 1.169 102 S HN 0.718 nan 8.310 nan 0.000 0.501 103 C N 1.833 121.180 119.300 0.077 0.000 2.522 103 C HA 0.736 5.196 4.460 0.000 0.000 0.344 103 C C -1.101 173.854 174.990 -0.060 0.000 1.104 103 C CA -0.474 58.418 59.018 -0.211 0.000 1.317 103 C CB -0.295 27.163 27.740 -0.470 0.000 1.896 103 C HN 0.929 nan 8.230 nan 0.000 0.443 104 L N 6.699 127.963 121.223 0.067 0.000 2.295 104 L HA 0.858 5.198 4.340 0.000 0.000 0.285 104 L C -0.634 176.336 176.870 0.168 0.000 1.035 104 L CA 0.081 55.002 54.840 0.135 0.000 0.806 104 L CB 1.612 43.826 42.059 0.258 0.000 1.214 104 L HN 0.557 nan 8.230 nan 0.000 0.426 105 V N 6.652 126.631 119.914 0.108 0.000 2.525 105 V HA 0.444 4.564 4.120 0.000 0.000 0.299 105 V C -0.304 175.896 176.094 0.176 0.000 1.034 105 V CA -0.698 61.694 62.300 0.155 0.000 0.863 105 V CB 1.853 33.722 31.823 0.077 0.000 0.999 105 V HN 0.745 nan 8.190 nan 0.000 0.423 106 L N 5.511 126.892 121.223 0.263 0.000 2.461 106 L HA 0.278 4.618 4.340 0.000 0.000 0.272 106 L C 1.835 178.807 176.870 0.170 0.000 1.197 106 L CA 0.824 55.788 54.840 0.207 0.000 0.836 106 L CB 0.673 42.886 42.059 0.256 0.000 1.105 106 L HN 0.813 nan 8.230 nan 0.000 0.477 107 G N 0.854 109.723 108.800 0.115 0.000 2.484 107 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 107 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 107 G C 0.738 175.711 174.900 0.123 0.000 1.130 107 G CA 0.459 45.630 45.100 0.118 0.000 0.784 107 G HN 0.860 nan 8.290 nan 0.000 0.543 108 D N -0.386 120.067 120.400 0.088 0.000 2.427 108 D HA 0.044 4.685 4.640 0.000 0.000 0.224 108 D C -0.017 176.260 176.300 -0.038 0.000 1.157 108 D CA -0.498 53.517 54.000 0.026 0.000 0.828 108 D CB -0.694 40.102 40.800 -0.007 0.000 0.974 108 D HN 0.162 nan 8.370 nan 0.000 0.498 109 N N 0.372 119.093 118.700 0.035 0.000 2.400 109 N HA 0.346 5.086 4.740 0.000 0.000 0.288 109 N C -1.046 174.427 175.510 -0.061 0.000 1.024 109 N CA -0.673 52.342 53.050 -0.057 0.000 0.894 109 N CB 1.473 40.090 38.487 0.217 0.000 1.173 109 N HN -0.054 nan 8.380 nan 0.000 0.487 110 I N 3.064 123.430 120.570 -0.340 0.000 2.378 110 I HA 0.398 4.569 4.170 0.000 0.000 0.291 110 I C -0.886 175.070 176.117 -0.269 0.000 0.992 110 I CA -0.257 60.939 61.300 -0.174 0.000 1.154 110 I CB 0.707 38.536 38.000 -0.285 0.000 1.315 110 I HN 0.369 nan 8.210 nan 0.000 0.448 111 F N 6.588 126.628 119.950 0.150 0.000 2.532 111 F HA 0.683 5.210 4.527 0.000 0.000 0.321 111 F C -0.661 175.217 175.800 0.129 0.000 1.089 111 F CA -0.790 57.247 58.000 0.062 0.000 0.926 111 F CB 1.937 40.900 39.000 -0.062 0.000 1.168 111 F HN 0.221 nan 8.300 nan 0.000 0.459 112 F N 1.560 121.533 119.950 0.039 0.000 2.651 112 F HA 0.648 5.175 4.527 0.000 0.000 0.327 112 F C -0.836 174.977 175.800 0.023 0.000 1.133 112 F CA -0.534 57.498 58.000 0.052 0.000 1.076 112 F CB 1.324 40.457 39.000 0.222 0.000 1.315 112 F HN 0.628 nan 8.300 nan 0.000 0.499 113 G N 3.827 112.014 108.800 -1.023 0.000 2.576 113 G HA2 0.458 4.418 3.960 0.000 0.000 0.290 113 G HA3 0.458 4.418 3.960 0.000 0.000 0.290 113 G C -2.174 172.174 174.900 -0.919 0.000 1.442 113 G CA -0.846 43.594 45.100 -1.100 0.000 0.792 113 G HN 0.601 nan 8.290 nan 0.000 0.491 114 Q N -0.542 118.798 119.800 -0.767 0.000 2.293 114 Q HA 0.515 4.855 4.340 0.000 0.000 0.251 114 Q C 1.241 177.133 176.000 -0.180 0.000 0.930 114 Q CA 1.466 57.039 55.803 -0.384 0.000 0.893 114 Q CB 1.195 29.782 28.738 -0.252 0.000 1.215 114 Q HN 2.013 nan 8.270 nan 0.000 0.425 115 G N 2.654 111.450 108.800 -0.006 0.000 2.168 115 G HA2 -0.353 3.607 3.960 0.000 0.000 0.263 115 G HA3 -0.353 3.607 3.960 0.000 0.000 0.263 115 G C 0.539 175.615 174.900 0.294 0.000 0.977 115 G CA 0.503 45.675 45.100 0.120 0.000 0.659 115 G HN 0.639 nan 8.290 nan 0.000 0.533 116 F N 2.952 123.012 119.950 0.185 0.000 2.043 116 F HA -0.186 4.341 4.527 0.000 0.000 0.297 116 F C 2.799 178.662 175.800 0.105 0.000 1.121 116 F CA 2.602 60.768 58.000 0.277 0.000 1.199 116 F CB -0.880 38.261 39.000 0.234 0.000 0.968 116 F HN 0.435 nan 8.300 nan 0.000 0.478 117 S N 0.640 116.346 115.700 0.010 0.000 2.368 117 S HA -0.206 4.264 4.470 0.000 0.000 0.226 117 S C -0.240 174.293 174.600 -0.112 0.000 1.044 117 S CA 1.552 59.669 58.200 -0.137 0.000 1.062 117 S CB -2.280 60.891 63.200 -0.049 0.000 0.931 117 S HN 0.279 nan 8.310 nan 0.000 0.440 118 P HA -0.105 nan 4.420 nan 0.000 0.216 118 P C 1.414 178.704 177.300 -0.017 0.000 1.150 118 P CA 1.422 64.512 63.100 -0.016 0.000 0.843 118 P CB -0.063 31.644 31.700 0.012 0.000 0.787 119 K N -0.695 119.695 120.400 -0.017 0.000 2.148 119 K HA -0.071 4.249 4.320 0.000 0.000 0.204 119 K C 1.917 178.480 176.600 -0.061 0.000 1.050 119 K CA 0.885 57.165 56.287 -0.011 0.000 0.942 119 K CB -0.459 32.073 32.500 0.054 0.000 0.724 119 K HN 0.103 nan 8.250 nan 0.000 0.446 120 L N 0.269 121.366 121.223 -0.210 0.000 2.072 120 L HA -0.124 4.217 4.340 0.000 0.000 0.205 120 L C 2.496 179.264 176.870 -0.171 0.000 1.079 120 L CA 0.769 55.462 54.840 -0.246 0.000 0.752 120 L CB -0.288 41.540 42.059 -0.385 0.000 0.906 120 L HN 0.077 nan 8.230 nan 0.000 0.436 121 R N -0.680 119.751 120.500 -0.115 0.000 2.083 121 R HA -0.210 4.130 4.340 0.000 0.000 0.237 121 R C 2.220 178.455 176.300 -0.108 0.000 1.137 121 R CA 1.563 57.610 56.100 -0.088 0.000 0.951 121 R CB -1.292 28.975 30.300 -0.054 0.000 0.851 121 R HN 0.506 nan 8.270 nan 0.000 0.434 122 H N 1.001 119.985 119.070 -0.144 0.000 2.319 122 H HA -0.129 4.427 4.556 0.000 0.000 0.299 122 H C 1.957 177.155 175.328 -0.216 0.000 1.092 122 H CA 2.160 58.120 56.048 -0.146 0.000 1.302 122 H CB -0.087 29.604 29.762 -0.118 0.000 1.373 122 H HN 0.129 nan 8.280 nan 0.000 0.497 123 V N 0.922 120.691 119.914 -0.242 0.000 2.913 123 V HA -0.029 4.091 4.120 0.000 0.000 0.260 123 V C 2.674 178.329 176.094 -0.731 0.000 1.098 123 V CA 2.107 64.128 62.300 -0.464 0.000 1.121 123 V CB -1.071 30.500 31.823 -0.419 0.000 0.714 123 V HN 0.592 nan 8.190 nan 0.000 0.487 124 A N -0.114 122.361 122.820 -0.575 0.000 1.943 124 A HA 0.377 4.697 4.320 0.000 0.000 0.213 124 A C 2.461 179.905 177.584 -0.233 0.000 1.181 124 A CA 1.407 53.198 52.037 -0.410 0.000 0.653 124 A CB -0.510 18.395 19.000 -0.157 0.000 0.833 124 A HN 1.191 nan 8.150 nan 0.000 0.451 125 A N 0.262 122.934 122.820 -0.245 0.000 2.178 125 A HA -0.040 4.280 4.320 0.000 0.000 0.218 125 A C 1.270 178.741 177.584 -0.188 0.000 1.157 125 A CA 0.238 52.163 52.037 -0.186 0.000 0.689 125 A CB -0.381 nan 19.000 nan 0.000 0.787 125 A HN 0.568 nan 8.150 nan 0.000 0.465 126 R N -0.452 119.901 120.500 -0.245 0.000 2.543 126 R HA 0.461 4.801 4.340 0.000 0.000 0.277 126 R C -0.038 176.205 176.300 -0.094 0.000 1.074 126 R CA 0.884 56.872 56.100 -0.187 0.000 1.076 126 R CB -0.006 30.156 30.300 -0.229 0.000 0.993 126 R HN 0.217 nan 8.270 nan 0.000 0.459 127 T N 0.620 115.141 114.554 -0.055 0.000 3.068 127 T HA 0.512 4.862 4.350 0.000 0.000 0.364 127 T C -0.267 174.435 174.700 0.004 0.000 1.161 127 T CA -0.014 62.081 62.100 -0.008 0.000 1.155 127 T CB 0.648 nan 68.868 nan 0.000 1.060 127 T HN 0.732 nan 8.240 nan 0.000 0.513 128 E N 0.382 120.597 120.200 0.024 0.000 5.459 128 E HA 0.542 4.892 4.350 0.000 0.000 0.351 128 E C 0.578 177.211 176.600 0.055 0.000 1.059 128 E CA 0.243 56.672 56.400 0.048 0.000 0.905 128 E CB -1.343 nan 29.700 nan 0.000 1.024 128 E HN 2.735 nan 8.360 nan 0.000 0.639 129 G N -0.610 108.270 108.800 0.134 0.000 2.358 129 G HA2 0.681 4.641 3.960 0.000 0.000 0.198 129 G HA3 0.681 4.641 3.960 0.000 0.000 0.198 129 G C 0.237 175.158 174.900 0.036 0.000 1.220 129 G CA 1.322 46.512 45.100 0.150 0.000 1.187 129 G HN 2.581 nan 8.290 nan 0.000 0.544 130 A N -1.703 121.011 122.820 -0.177 0.000 2.605 130 A HA 0.926 5.246 4.320 0.000 0.000 0.294 130 A C -0.614 176.783 177.584 -0.312 0.000 1.062 130 A CA 0.721 52.474 52.037 -0.473 0.000 0.682 130 A CB 1.534 19.908 19.000 -1.044 0.000 1.278 130 A HN 1.892 nan 8.150 nan 0.000 0.410 131 T N 1.232 115.601 114.554 -0.308 0.000 3.031 131 T HA 0.593 4.943 4.350 0.000 0.000 0.305 131 T C -0.455 174.138 174.700 -0.178 0.000 0.985 131 T CA -0.279 61.673 62.100 -0.246 0.000 1.008 131 T CB 0.887 69.609 68.868 -0.242 0.000 1.005 131 T HN 1.782 nan 8.240 nan 0.000 0.444 132 V N 0.116 119.870 119.914 -0.266 0.000 2.715 132 V HA 0.905 5.025 4.120 0.000 0.000 0.310 132 V C -1.208 174.673 176.094 -0.355 0.000 1.054 132 V CA -1.179 61.005 62.300 -0.194 0.000 0.928 132 V CB 1.340 33.081 31.823 -0.137 0.000 1.007 132 V HN 0.655 nan 8.190 nan 0.000 0.437 133 F N 1.740 121.523 119.950 -0.277 0.000 2.443 133 F HA 0.853 5.380 4.527 0.000 0.000 0.335 133 F C 0.978 176.618 175.800 -0.267 0.000 1.104 133 F CA -0.075 57.772 58.000 -0.255 0.000 1.013 133 F CB 2.027 40.908 39.000 -0.198 0.000 1.136 133 F HN 0.913 nan 8.300 nan 0.000 0.470 134 G N 1.224 109.957 108.800 -0.111 0.000 2.441 134 G HA2 0.519 4.479 3.960 0.000 0.000 0.334 134 G HA3 0.519 4.479 3.960 0.000 0.000 0.334 134 G C -2.444 172.615 174.900 0.264 0.000 1.161 134 G CA -0.553 44.522 45.100 -0.041 0.000 0.935 134 G HN 0.541 nan 8.290 nan 0.000 0.488 135 Y N -0.145 120.276 120.300 0.202 0.000 2.401 135 Y HA 0.342 4.892 4.550 0.000 0.000 0.330 135 Y C -0.079 175.908 175.900 0.145 0.000 1.071 135 Y CA -0.782 57.441 58.100 0.206 0.000 1.049 135 Y CB 1.816 40.224 38.460 -0.087 0.000 1.239 135 Y HN 0.533 nan 8.280 nan 0.000 0.437 136 Q N 5.402 124.920 119.800 -0.470 0.000 2.301 136 Q HA 0.423 4.763 4.340 0.000 0.000 0.262 136 Q C 0.289 176.114 176.000 -0.292 0.000 1.168 136 Q CA 0.116 55.552 55.803 -0.613 0.000 0.908 136 Q CB 0.429 28.602 28.738 -0.941 0.000 1.348 136 Q HN 0.680 nan 8.270 nan 0.000 0.441 140 P HA -0.124 nan 4.420 nan 0.000 0.216 140 P C 1.215 178.553 177.300 0.063 0.000 1.153 140 P CA 1.129 64.264 63.100 0.060 0.000 0.848 140 P CB 0.699 32.427 31.700 0.047 0.000 0.787 141 E N 0.001 120.230 120.200 0.049 0.000 2.055 141 E HA -0.249 4.101 4.350 0.000 0.000 0.209 141 E C 2.275 178.907 176.600 0.055 0.000 1.036 141 E CA 2.321 58.749 56.400 0.046 0.000 0.849 141 E CB -1.374 28.347 29.700 0.035 0.000 0.767 141 E HN 0.123 nan 8.360 nan 0.000 0.461 142 R N 0.371 120.903 120.500 0.054 0.000 2.395 142 R HA 0.186 4.526 4.340 0.000 0.000 0.202 142 R C 0.557 176.909 176.300 0.087 0.000 1.088 142 R CA 1.502 57.638 56.100 0.059 0.000 1.090 142 R CB -1.776 28.552 30.300 0.047 0.000 0.876 142 R HN 0.226 nan 8.270 nan 0.000 0.477 143 F N -2.599 117.410 119.950 0.099 0.000 2.626 143 F HA 0.747 5.274 4.527 0.000 0.000 0.311 143 F C 0.784 176.652 175.800 0.112 0.000 1.088 143 F CA -1.852 56.226 58.000 0.130 0.000 0.949 143 F CB 1.055 40.157 39.000 0.169 0.000 1.322 143 F HN 0.300 nan 8.300 nan 0.000 0.461 144 G N 0.814 109.686 108.800 0.121 0.000 2.380 144 G HA2 0.556 4.516 3.960 0.000 0.000 0.262 144 G HA3 0.556 4.516 3.960 0.000 0.000 0.262 144 G C -0.755 174.203 174.900 0.096 0.000 1.243 144 G CA -0.176 44.988 45.100 0.105 0.000 0.865 144 G HN 1.249 nan 8.290 nan 0.000 0.513 145 V N 1.033 121.000 119.914 0.088 0.000 2.715 145 V HA 0.750 4.870 4.120 0.000 0.000 0.310 145 V C 0.325 176.465 176.094 0.077 0.000 1.054 145 V CA -0.738 61.619 62.300 0.095 0.000 0.928 145 V CB 1.559 33.448 31.823 0.110 0.000 1.007 145 V HN 0.897 nan 8.190 nan 0.000 0.437 146 V N 2.734 122.686 119.914 0.064 0.000 2.378 146 V HA 0.695 4.815 4.120 0.000 0.000 0.288 146 V C -0.145 176.012 176.094 0.106 0.000 1.016 146 V CA -0.530 61.773 62.300 0.005 0.000 0.840 146 V CB 1.462 33.181 31.823 -0.173 0.000 0.994 146 V HN 0.857 nan 8.190 nan 0.000 0.431 147 E N 4.788 125.097 120.200 0.181 0.000 2.231 147 E HA 0.767 5.117 4.350 0.000 0.000 0.277 147 E C -1.367 175.475 176.600 0.403 0.000 0.999 147 E CA -0.251 56.344 56.400 0.326 0.000 0.827 147 E CB 1.618 31.430 29.700 0.187 0.000 1.101 147 E HN 0.761 nan 8.360 nan 0.000 0.393 148 F N -0.116 119.814 119.950 -0.034 0.000 2.950 148 F HA 0.756 5.283 4.527 0.000 0.000 0.327 148 F C -1.057 174.713 175.800 -0.050 0.000 1.197 148 F CA -0.805 57.157 58.000 -0.064 0.000 0.954 148 F CB 0.408 39.330 39.000 -0.129 0.000 1.442 148 F HN 0.362 nan 8.300 nan 0.000 0.509 149 D N -1.824 118.480 120.400 -0.160 0.000 2.937 149 D HA 0.524 5.164 4.640 0.000 0.000 0.215 149 D C -0.782 175.422 176.300 -0.160 0.000 1.274 149 D CA -0.054 53.798 54.000 -0.246 0.000 0.869 149 D CB 0.604 41.331 40.800 -0.121 0.000 1.675 149 D HN 1.769 nan 8.370 nan 0.000 0.538 150 D N -0.815 119.472 120.400 -0.189 0.000 6.201 150 D HA 0.283 4.923 4.640 0.000 0.000 0.184 150 D C 1.281 177.546 176.300 -0.058 0.000 1.039 150 D CA 2.775 56.709 54.000 -0.110 0.000 0.988 150 D CB -2.050 38.702 40.800 -0.079 0.000 1.295 150 D HN 2.459 nan 8.370 nan 0.000 0.734 151 N N -1.971 116.705 118.700 -0.039 0.000 2.962 151 N HA 0.385 5.125 4.740 0.000 0.000 0.206 151 N C 2.060 177.587 175.510 0.028 0.000 0.907 151 N CA 2.373 55.412 53.050 -0.018 0.000 1.029 151 N CB -2.045 nan 38.487 nan 0.000 1.009 151 N HN 2.785 nan 8.380 nan 0.000 0.587 152 F N -2.643 117.371 119.950 0.107 0.000 2.516 152 F HA 0.339 4.866 4.527 0.000 0.000 0.764 152 F C 2.219 178.133 175.800 0.190 0.000 0.485 152 F CA 3.849 62.063 58.000 0.358 0.000 0.782 152 F CB -2.293 nan 39.000 nan 0.000 1.619 152 F HN 2.791 nan 8.300 nan 0.000 0.281 153 R N 0.148 120.683 120.500 0.058 0.000 1.396 153 R HA 0.364 4.704 4.340 0.000 0.000 0.053 153 R C 1.697 178.022 176.300 0.042 0.000 0.951 153 R CA 3.739 59.856 56.100 0.030 0.000 1.960 153 R CB -2.484 nan 30.300 nan 0.000 0.309 153 R HN 3.540 nan 8.270 nan 0.000 0.719 154 A N -2.707 120.186 122.820 0.123 0.000 2.428 154 A HA 0.547 4.867 4.320 0.000 0.000 0.683 154 A C 1.615 179.247 177.584 0.081 0.000 0.154 154 A CA 1.202 53.308 52.037 0.116 0.000 0.065 154 A CB -2.239 nan 19.000 nan 0.000 3.954 154 A HN 2.404 nan 8.150 nan 0.000 0.545 155 I N 1.258 121.883 120.570 0.092 0.000 2.353 155 I HA 0.384 4.554 4.170 0.000 0.000 0.248 155 I C 1.403 177.552 176.117 0.052 0.000 1.119 155 I CA 2.557 63.891 61.300 0.056 0.000 1.417 155 I CB -1.098 36.931 38.000 0.048 0.000 1.078 155 I HN 2.195 nan 8.210 nan 0.000 0.421 156 S N -1.750 113.990 115.700 0.066 0.000 2.697 156 S HA 0.921 5.391 4.470 0.000 0.000 0.289 156 S C -0.793 173.842 174.600 0.057 0.000 1.149 156 S CA 0.069 58.303 58.200 0.056 0.000 0.850 156 S CB 1.052 64.287 63.200 0.058 0.000 1.151 156 S HN 2.019 nan 8.310 nan 0.000 0.491 157 L N -0.878 120.375 121.223 0.051 0.000 2.628 157 L HA 0.952 5.292 4.340 0.000 0.000 0.258 157 L C -0.357 176.546 176.870 0.054 0.000 1.027 157 L CA -0.127 54.744 54.840 0.052 0.000 0.910 157 L CB -0.183 41.904 42.059 0.048 0.000 1.157 157 L HN 1.302 nan 8.230 nan 0.000 0.452 158 E N 0.987 121.223 120.200 0.059 0.000 2.216 158 E HA 0.697 5.047 4.350 0.000 0.000 0.279 158 E C -0.302 176.334 176.600 0.061 0.000 0.997 158 E CA -0.713 55.720 56.400 0.055 0.000 0.817 158 E CB 1.489 31.221 29.700 0.053 0.000 1.096 158 E HN 0.783 nan 8.360 nan 0.000 0.393 159 E N 1.215 121.449 120.200 0.057 0.000 2.283 159 E HA 0.410 4.760 4.350 0.000 0.000 0.278 159 E C 0.593 177.228 176.600 0.059 0.000 1.027 159 E CA 0.564 57.002 56.400 0.063 0.000 0.843 159 E CB 1.086 30.822 29.700 0.060 0.000 1.062 159 E HN 0.871 nan 8.360 nan 0.000 0.401 160 K N 3.091 123.530 120.400 0.065 0.000 3.491 160 K HA -0.137 4.183 4.320 0.000 0.000 0.271 160 K C -2.069 174.561 176.600 0.050 0.000 0.852 160 K CA 1.081 57.403 56.287 0.058 0.000 0.651 160 K CB -2.309 30.222 32.500 0.052 0.000 1.568 160 K HN 0.410 nan 8.250 nan 0.000 0.452 161 P HA 0.022 nan 4.420 nan 0.000 0.235 161 P C 0.946 178.269 177.300 0.039 0.000 1.080 161 P CA 1.016 64.144 63.100 0.046 0.000 1.096 161 P CB -0.205 31.526 31.700 0.052 0.000 1.085 162 K N 1.472 121.893 120.400 0.034 0.000 2.587 162 K HA -0.151 4.169 4.320 0.000 0.000 0.196 162 K C 1.695 178.311 176.600 0.026 0.000 1.046 162 K CA 2.530 58.834 56.287 0.028 0.000 0.930 162 K CB -1.078 31.437 32.500 0.025 0.000 0.771 162 K HN 0.637 nan 8.250 nan 0.000 0.492 163 Q N -0.867 118.950 119.800 0.029 0.000 2.006 163 Q HA 0.414 4.755 4.340 0.000 0.000 0.158 163 Q C -0.480 175.537 176.000 0.029 0.000 0.530 163 Q CA 0.582 56.401 55.803 0.027 0.000 0.784 163 Q CB -0.118 28.635 28.738 0.024 0.000 1.031 163 Q HN 0.591 nan 8.270 nan 0.000 0.368 164 P HA 0.569 nan 4.420 nan 0.000 0.262 164 P C 0.690 178.021 177.300 0.052 0.000 1.249 164 P CA 2.749 65.872 63.100 0.038 0.000 0.745 164 P CB 0.788 32.509 31.700 0.034 0.000 1.930 165 K N -0.708 119.727 120.400 0.058 0.000 8.480 165 K HA -0.025 4.295 4.320 0.000 0.000 0.279 165 K C 0.701 177.365 176.600 0.107 0.000 1.409 165 K CA 1.962 58.298 56.287 0.081 0.000 1.141 165 K CB -2.668 nan 32.500 nan 0.000 0.505 165 K HN 1.303 nan 8.250 nan 0.000 0.669 166 S N -0.070 115.708 115.700 0.130 0.000 2.661 166 S HA 0.538 5.008 4.470 0.000 0.000 0.268 166 S C 0.049 174.726 174.600 0.129 0.000 1.162 166 S CA 0.624 58.929 58.200 0.176 0.000 0.817 166 S CB 1.034 64.435 63.200 0.335 0.000 1.141 166 S HN 1.888 nan 8.310 nan 0.000 0.477 167 N N -1.066 117.677 118.700 0.072 0.000 2.238 167 N HA 0.272 5.012 4.740 0.000 0.000 0.222 167 N C -1.143 174.314 175.510 -0.088 0.000 1.133 167 N CA -0.702 52.318 53.050 -0.051 0.000 0.854 167 N CB 0.105 38.494 38.487 -0.163 0.000 1.041 167 N HN 0.556 nan 8.380 nan 0.000 0.510 168 W N 1.783 123.101 121.300 0.029 0.000 2.332 168 W HA 0.607 5.267 4.660 0.000 0.000 0.306 168 W C -0.075 176.421 176.519 -0.039 0.000 1.149 168 W CA -0.808 56.524 57.345 -0.022 0.000 1.271 168 W CB 0.911 30.326 29.460 -0.075 0.000 1.243 168 W HN -0.013 nan 8.180 nan 0.000 0.459 169 A N 2.676 125.609 122.820 0.189 0.000 2.316 169 A HA 0.628 4.948 4.320 0.000 0.000 0.284 169 A C -0.516 177.047 177.584 -0.035 0.000 1.115 169 A CA -0.671 51.420 52.037 0.090 0.000 0.812 169 A CB 0.573 19.646 19.000 0.122 0.000 1.064 169 A HN 0.438 nan 8.150 nan 0.000 0.489 170 V N 3.187 123.074 119.914 -0.045 0.000 2.427 170 V HA 0.263 4.384 4.120 0.000 0.000 0.268 170 V C 1.082 177.053 176.094 -0.206 0.000 1.046 170 V CA 0.128 62.367 62.300 -0.103 0.000 0.970 170 V CB 0.278 32.103 31.823 0.004 0.000 1.001 170 V HN 1.079 nan 8.190 nan 0.000 0.476 171 T N 2.059 116.383 114.554 -0.383 0.000 2.788 171 T HA 0.314 4.665 4.350 0.000 0.000 0.287 171 T C 1.073 175.683 174.700 -0.151 0.000 1.007 171 T CA 0.014 61.831 62.100 -0.472 0.000 1.005 171 T CB 1.162 69.651 68.868 -0.632 0.000 1.012 171 T HN 0.783 nan 8.240 nan 0.000 0.530 172 G N 0.360 109.300 108.800 0.233 0.000 3.471 172 G HA2 0.430 4.390 3.960 0.000 0.000 0.254 172 G HA3 0.430 4.390 3.960 0.000 0.000 0.254 172 G C -0.494 174.502 174.900 0.160 0.000 1.199 172 G CA -0.327 44.936 45.100 0.271 0.000 1.683 172 G HN 0.655 nan 8.290 nan 0.000 0.625 173 L N 0.562 121.574 121.223 -0.352 0.000 2.404 173 L HA 0.736 5.076 4.340 0.000 0.000 0.272 173 L C -1.788 174.776 176.870 -0.511 0.000 0.980 173 L CA -1.531 53.112 54.840 -0.329 0.000 0.836 173 L CB 1.138 42.872 42.059 -0.542 0.000 1.238 173 L HN 0.149 nan 8.230 nan 0.000 0.408 174 Y N 4.055 124.292 120.300 -0.105 0.000 2.553 174 Y HA 0.690 5.240 4.550 0.000 0.000 0.347 174 Y C -1.091 174.523 175.900 -0.477 0.000 1.019 174 Y CA -1.174 56.814 58.100 -0.187 0.000 1.032 174 Y CB 1.859 40.225 38.460 -0.156 0.000 1.284 174 Y HN 0.362 nan 8.280 nan 0.000 0.466 175 F N 1.645 121.432 119.950 -0.272 0.000 2.518 175 F HA 0.645 5.172 4.527 0.000 0.000 0.323 175 F C -0.964 174.531 175.800 -0.508 0.000 1.129 175 F CA -1.111 56.751 58.000 -0.230 0.000 0.920 175 F CB 1.315 40.241 39.000 -0.124 0.000 1.160 175 F HN 0.373 nan 8.300 nan 0.000 0.440 176 Y N 0.454 120.839 120.300 0.142 0.000 2.634 176 Y HA 0.477 5.027 4.550 0.000 0.000 0.340 176 Y C -0.530 175.417 175.900 0.078 0.000 1.058 176 Y CA -1.210 56.898 58.100 0.012 0.000 1.081 176 Y CB 1.641 40.060 38.460 -0.067 0.000 1.295 176 Y HN 0.557 nan 8.280 nan 0.000 0.487 177 D N -1.868 118.704 120.400 0.286 0.000 2.592 177 D HA 0.309 4.949 4.640 0.000 0.000 0.259 177 D C 0.458 176.851 176.300 0.155 0.000 1.144 177 D CA -0.732 53.387 54.000 0.197 0.000 1.080 177 D CB 0.674 41.582 40.800 0.179 0.000 1.225 177 D HN 0.342 nan 8.370 nan 0.000 0.619 178 S N -1.022 114.730 115.700 0.086 0.000 2.407 178 S HA -0.218 4.253 4.470 0.000 0.000 0.235 178 S C 2.077 176.647 174.600 -0.050 0.000 1.036 178 S CA 2.095 60.309 58.200 0.024 0.000 1.013 178 S CB -1.003 62.201 63.200 0.006 0.000 0.820 178 S HN 0.737 nan 8.310 nan 0.000 0.476 179 K N 1.098 121.457 120.400 -0.068 0.000 2.442 179 K HA 0.096 4.416 4.320 0.000 0.000 0.199 179 K C 2.001 178.335 176.600 -0.443 0.000 1.044 179 K CA 1.162 57.261 56.287 -0.314 0.000 0.941 179 K CB -1.407 30.867 32.500 -0.376 0.000 0.759 179 K HN 0.293 nan 8.250 nan 0.000 0.472 180 V N 0.438 120.265 119.914 -0.145 0.000 2.287 180 V HA -0.242 3.878 4.120 0.000 0.000 0.248 180 V C 2.273 178.143 176.094 -0.374 0.000 1.053 180 V CA 2.342 64.477 62.300 -0.276 0.000 1.027 180 V CB -0.092 31.404 31.823 -0.546 0.000 0.646 180 V HN 0.451 nan 8.190 nan 0.000 0.447 181 V N 0.025 119.805 119.914 -0.223 0.000 2.626 181 V HA -0.153 3.967 4.120 0.000 0.000 0.252 181 V C 2.602 178.637 176.094 -0.099 0.000 1.067 181 V CA 1.951 64.204 62.300 -0.077 0.000 1.081 181 V CB -0.766 31.067 31.823 0.016 0.000 0.686 181 V HN 0.601 nan 8.190 nan 0.000 0.468 182 E N 0.279 120.357 120.200 -0.204 0.000 2.017 182 E HA -0.205 4.145 4.350 0.000 0.000 0.193 182 E C 2.197 178.695 176.600 -0.170 0.000 0.997 182 E CA 1.877 58.138 56.400 -0.232 0.000 0.804 182 E CB -0.405 29.058 29.700 -0.396 0.000 0.757 182 E HN 0.711 nan 8.360 nan 0.000 0.448 183 Y N 0.660 120.876 120.300 -0.140 0.000 2.053 183 Y HA -0.289 4.261 4.550 0.000 0.000 0.277 183 Y C 2.580 178.421 175.900 -0.098 0.000 1.159 183 Y CA 0.931 58.948 58.100 -0.139 0.000 1.125 183 Y CB -0.543 37.807 38.460 -0.185 0.000 0.969 183 Y HN 0.154 nan 8.280 nan 0.000 0.492 184 A N 0.325 123.181 122.820 0.061 0.000 2.009 184 A HA -0.313 4.007 4.320 0.000 0.000 0.222 184 A C 2.018 179.636 177.584 0.057 0.000 1.175 184 A CA 2.268 54.339 52.037 0.057 0.000 0.651 184 A CB -0.671 18.391 19.000 0.104 0.000 0.815 184 A HN 0.494 nan 8.150 nan 0.000 0.459 185 K N -0.498 119.926 120.400 0.040 0.000 2.217 185 K HA -0.112 4.209 4.320 0.000 0.000 0.202 185 K C 1.351 177.968 176.600 0.029 0.000 1.051 185 K CA 1.305 57.610 56.287 0.030 0.000 0.952 185 K CB -0.031 32.476 32.500 0.013 0.000 0.736 185 K HN 0.871 nan 8.250 nan 0.000 0.453 186 Q N 0.404 120.228 119.800 0.039 0.000 2.237 186 Q HA 0.191 4.532 4.340 0.000 0.000 0.252 186 Q C -0.611 175.408 176.000 0.031 0.000 0.877 186 Q CA -0.264 55.560 55.803 0.035 0.000 1.011 186 Q CB 0.520 29.283 28.738 0.042 0.000 1.118 186 Q HN -0.110 nan 8.270 nan 0.000 0.458 187 V N 1.013 120.946 119.914 0.032 0.000 2.472 187 V HA 0.618 4.738 4.120 0.000 0.000 0.290 187 V C 0.225 176.332 176.094 0.022 0.000 1.037 187 V CA -0.335 61.980 62.300 0.025 0.000 0.908 187 V CB 1.076 32.917 31.823 0.031 0.000 0.985 187 V HN 0.436 nan 8.190 nan 0.000 0.454 188 K N 4.796 125.206 120.400 0.018 0.000 2.208 188 K HA 0.813 5.133 4.320 0.000 0.000 0.247 188 K C -2.817 173.793 176.600 0.017 0.000 0.953 188 K CA -2.048 54.249 56.287 0.016 0.000 0.837 188 K CB 0.674 33.182 32.500 0.013 0.000 1.131 188 K HN 0.605 nan 8.250 nan 0.000 0.431 189 P HA 0.047 nan 4.420 nan 0.000 0.264 189 P C 0.188 177.499 177.300 0.018 0.000 1.193 189 P CA -0.044 63.066 63.100 0.017 0.000 0.763 189 P CB 0.589 32.297 31.700 0.015 0.000 0.810 190 S N 1.586 117.299 115.700 0.020 0.000 2.641 190 S HA 0.179 4.649 4.470 0.000 0.000 0.251 190 S C 1.782 176.394 174.600 0.019 0.000 1.332 190 S CA 0.293 58.506 58.200 0.021 0.000 0.968 190 S CB -0.280 62.936 63.200 0.026 0.000 0.987 190 S HN 0.492 nan 8.310 nan 0.000 0.587 191 E N 0.085 120.297 120.200 0.020 0.000 2.153 191 E HA -0.078 4.273 4.350 0.000 0.000 0.194 191 E C 2.377 178.988 176.600 0.018 0.000 0.988 191 E CA 1.848 58.258 56.400 0.018 0.000 0.811 191 E CB -1.570 28.141 29.700 0.018 0.000 0.746 191 E HN 0.922 nan 8.360 nan 0.000 0.466 192 R N -0.477 120.035 120.500 0.020 0.000 2.280 192 R HA 0.333 4.673 4.340 0.000 0.000 0.207 192 R C 2.443 178.753 176.300 0.017 0.000 1.043 192 R CA 1.436 57.547 56.100 0.019 0.000 1.006 192 R CB -1.076 29.236 30.300 0.022 0.000 0.885 192 R HN 1.628 nan 8.270 nan 0.000 0.467 193 G N -0.530 108.280 108.800 0.017 0.000 2.141 193 G HA2 -0.221 3.739 3.960 0.000 0.000 0.242 193 G HA3 -0.221 3.739 3.960 0.000 0.000 0.242 193 G C -0.102 174.807 174.900 0.015 0.000 0.982 193 G CA 0.361 45.470 45.100 0.015 0.000 0.662 193 G HN 0.649 nan 8.290 nan 0.000 0.527 194 E N -0.713 119.497 120.200 0.017 0.000 2.281 194 E HA 0.651 5.001 4.350 0.000 0.000 0.262 194 E C 0.019 176.631 176.600 0.020 0.000 0.933 194 E CA -1.155 55.255 56.400 0.017 0.000 0.809 194 E CB 1.446 31.156 29.700 0.018 0.000 1.242 194 E HN 0.155 nan 8.360 nan 0.000 0.418 195 L N 2.619 123.854 121.223 0.020 0.000 2.282 195 L HA 0.198 4.538 4.340 0.000 0.000 0.287 195 L C 0.116 177.004 176.870 0.031 0.000 1.075 195 L CA -0.518 54.338 54.840 0.025 0.000 0.839 195 L CB -0.098 41.977 42.059 0.027 0.000 1.219 195 L HN 0.285 nan 8.230 nan 0.000 0.434 196 E N 2.282 122.503 120.200 0.034 0.000 2.373 196 E HA -0.026 4.324 4.350 0.000 0.000 0.267 196 E C 0.857 177.484 176.600 0.044 0.000 1.032 196 E CA -0.192 56.234 56.400 0.043 0.000 0.889 196 E CB 2.036 31.764 29.700 0.047 0.000 0.984 196 E HN 0.447 nan 8.360 nan 0.000 0.425 197 I N 2.758 123.355 120.570 0.045 0.000 2.493 197 I HA -0.214 3.957 4.170 0.000 0.000 0.254 197 I C 1.785 177.938 176.117 0.061 0.000 1.160 197 I CA 1.435 62.750 61.300 0.025 0.000 1.445 197 I CB -0.132 37.826 38.000 -0.069 0.000 1.086 197 I HN 0.439 nan 8.210 nan 0.000 0.433 198 T N -0.288 114.317 114.554 0.086 0.000 2.759 198 T HA -0.160 4.190 4.350 0.000 0.000 0.269 198 T C 2.100 176.839 174.700 0.065 0.000 1.042 198 T CA 1.739 63.898 62.100 0.098 0.000 1.140 198 T CB -0.296 68.626 68.868 0.091 0.000 0.864 198 T HN 0.356 nan 8.240 nan 0.000 0.455 199 S N 1.197 116.922 115.700 0.041 0.000 2.353 199 S HA -0.039 4.431 4.470 0.000 0.000 0.222 199 S C 2.017 176.610 174.600 -0.011 0.000 1.035 199 S CA 1.047 59.255 58.200 0.013 0.000 1.025 199 S CB -0.468 62.739 63.200 0.011 0.000 0.902 199 S HN 0.446 nan 8.310 nan 0.000 0.440 200 I N 2.107 122.678 120.570 0.002 0.000 2.423 200 I HA -0.214 3.956 4.170 0.000 0.000 0.254 200 I C 1.908 178.064 176.117 0.066 0.000 1.151 200 I CA 0.846 62.135 61.300 -0.018 0.000 1.421 200 I CB -0.387 37.575 38.000 -0.062 0.000 1.079 200 I HN 0.261 nan 8.210 nan 0.000 0.431 201 N N 0.202 118.970 118.700 0.115 0.000 2.333 201 N HA -0.057 4.684 4.740 0.000 0.000 0.178 201 N C 1.137 176.700 175.510 0.088 0.000 1.018 201 N CA 0.431 53.582 53.050 0.168 0.000 0.882 201 N CB -0.106 38.485 38.487 0.173 0.000 0.984 201 N HN 0.359 nan 8.380 nan 0.000 0.434 205 L N 1.203 122.472 121.223 0.078 0.000 1.961 205 L HA -0.135 4.205 4.340 0.000 0.000 0.210 205 L C 1.993 178.874 176.870 0.019 0.000 1.072 205 L CA 2.369 57.236 54.840 0.045 0.000 0.749 205 L CB -0.306 41.770 42.059 0.028 0.000 0.889 205 L HN 0.193 nan 8.230 nan 0.000 0.432 206 E N -0.256 119.936 120.200 -0.014 0.000 2.049 206 E HA -0.286 4.064 4.350 0.000 0.000 0.198 206 E C 2.020 178.612 176.600 -0.014 0.000 1.007 206 E CA 1.510 57.898 56.400 -0.020 0.000 0.809 206 E CB -0.465 29.211 29.700 -0.040 0.000 0.749 206 E HN 0.645 nan 8.360 nan 0.000 0.450 207 A N 0.045 122.847 122.820 -0.031 0.000 2.272 207 A HA -0.019 4.301 4.320 0.000 0.000 0.213 207 A C 1.881 179.480 177.584 0.026 0.000 1.183 207 A CA 1.233 53.266 52.037 -0.007 0.000 0.719 207 A CB -1.005 nan 19.000 nan 0.000 0.771 207 A HN 0.452 nan 8.150 nan 0.000 0.484 208 G N -2.892 105.927 108.800 0.032 0.000 2.175 208 G HA2 -0.223 3.737 3.960 0.000 0.000 0.265 208 G HA3 -0.223 3.737 3.960 0.000 0.000 0.265 208 G C 0.434 175.371 174.900 0.062 0.000 0.979 208 G CA 1.099 46.222 45.100 0.039 0.000 0.663 208 G HN 1.652 nan 8.290 nan 0.000 0.533 209 N N -0.530 118.237 118.700 0.112 0.000 2.920 209 N HA 0.621 5.362 4.740 0.000 0.000 0.310 209 N C -0.029 175.595 175.510 0.191 0.000 1.384 209 N CA 0.384 53.530 53.050 0.159 0.000 1.083 209 N CB 0.482 39.103 38.487 0.224 0.000 1.389 209 N HN 0.937 nan 8.380 nan 0.000 0.521 210 L N 0.835 122.113 121.223 0.091 0.000 2.462 210 L HA 0.461 4.801 4.340 0.000 0.000 0.255 210 L C 0.192 177.029 176.870 -0.054 0.000 1.076 210 L CA -0.468 54.385 54.840 0.022 0.000 0.920 210 L CB 1.116 43.209 42.059 0.056 0.000 1.214 210 L HN 0.206 nan 8.230 nan 0.000 0.472 211 T N 2.960 117.451 114.554 -0.105 0.000 2.913 211 T HA 0.569 4.919 4.350 0.000 0.000 0.297 211 T C -0.386 174.168 174.700 -0.244 0.000 1.029 211 T CA -0.144 61.866 62.100 -0.151 0.000 1.104 211 T CB 0.562 69.333 68.868 -0.161 0.000 0.964 211 T HN 0.334 nan 8.240 nan 0.000 0.532 212 V N 4.354 124.101 119.914 -0.279 0.000 2.513 212 V HA 0.516 4.636 4.120 0.000 0.000 0.299 212 V C -0.275 175.514 176.094 -0.509 0.000 1.035 212 V CA -0.788 61.255 62.300 -0.428 0.000 0.889 212 V CB 1.713 33.212 31.823 -0.541 0.000 0.988 212 V HN 0.878 nan 8.190 nan 0.000 0.440 213 E N 3.760 123.542 120.200 -0.697 0.000 2.129 213 E HA 0.492 4.843 4.350 0.000 0.000 0.268 213 E C -0.967 175.332 176.600 -0.501 0.000 0.900 213 E CA -0.372 55.594 56.400 -0.724 0.000 0.755 213 E CB 1.121 29.982 29.700 -1.398 0.000 1.117 213 E HN 0.568 nan 8.360 nan 0.000 0.410 214 L N 5.100 126.090 121.223 -0.388 0.000 2.360 214 L HA 0.254 4.594 4.340 0.000 0.000 0.276 214 L C 0.151 176.975 176.870 -0.078 0.000 1.121 214 L CA -0.326 54.315 54.840 -0.333 0.000 0.845 214 L CB 0.375 42.201 42.059 -0.388 0.000 1.143 214 L HN 0.443 nan 8.230 nan 0.000 0.452 215 L N 4.256 125.535 121.223 0.093 0.000 2.328 215 L HA 0.274 4.614 4.340 0.000 0.000 0.280 215 L C 1.188 178.230 176.870 0.286 0.000 1.111 215 L CA -0.314 54.568 54.840 0.071 0.000 0.909 215 L CB 0.582 42.827 42.059 0.310 0.000 1.277 215 L HN 0.773 nan 8.230 nan 0.000 0.433 216 G N 2.398 111.343 108.800 0.241 0.000 2.518 216 G HA2 -0.071 3.889 3.960 0.000 0.000 0.284 216 G HA3 -0.071 3.889 3.960 0.000 0.000 0.284 216 G C 1.114 176.288 174.900 0.456 0.000 1.362 216 G CA 0.046 45.385 45.100 0.398 0.000 1.065 216 G HN 0.821 nan 8.290 nan 0.000 0.561 217 R N -1.195 119.487 120.500 0.304 0.000 2.088 217 R HA -0.026 4.314 4.340 0.000 0.000 0.232 217 R C 2.360 178.768 176.300 0.182 0.000 1.136 217 R CA 1.743 57.957 56.100 0.190 0.000 0.926 217 R CB -1.262 29.107 30.300 0.115 0.000 0.837 217 R HN 0.499 nan 8.270 nan 0.000 0.429 218 G N 0.547 109.395 108.800 0.080 0.000 2.653 218 G HA2 -0.056 3.904 3.960 0.000 0.000 0.212 218 G HA3 -0.056 3.904 3.960 0.000 0.000 0.212 218 G C -0.268 174.490 174.900 -0.237 0.000 1.138 218 G CA -0.060 44.975 45.100 -0.108 0.000 0.782 218 G HN 0.173 nan 8.290 nan 0.000 0.535 219 F N 0.400 120.437 119.950 0.144 0.000 2.399 219 F HA 0.646 5.173 4.527 0.000 0.000 0.334 219 F C 0.510 176.480 175.800 0.284 0.000 1.097 219 F CA -1.232 56.858 58.000 0.150 0.000 1.076 219 F CB 1.719 40.824 39.000 0.174 0.000 1.162 219 F HN 0.034 nan 8.300 nan 0.000 0.495 220 A N 2.717 125.717 122.820 0.299 0.000 2.330 220 A HA 0.674 4.994 4.320 0.000 0.000 0.327 220 A C -1.965 175.542 177.584 -0.128 0.000 1.155 220 A CA -0.507 51.595 52.037 0.108 0.000 0.803 220 A CB 0.644 19.595 19.000 -0.081 0.000 1.208 220 A HN 0.849 nan 8.150 nan 0.000 0.477 221 W N 2.742 123.610 121.300 -0.720 0.000 2.957 221 W HA 0.685 5.345 4.660 0.000 0.000 0.336 221 W C -2.282 173.848 176.519 -0.649 0.000 1.087 221 W CA -0.532 56.242 57.345 -0.951 0.000 1.235 221 W CB 1.365 29.898 29.460 -1.546 0.000 1.399 221 W HN 0.611 nan 8.180 nan 0.000 0.480 222 L N 5.043 125.403 121.223 -1.439 0.000 2.393 222 L HA 0.373 4.713 4.340 0.000 0.000 0.260 222 L C -0.749 175.309 176.870 -1.354 0.000 1.002 222 L CA -0.775 53.336 54.840 -1.214 0.000 0.818 222 L CB 2.315 43.979 42.059 -0.659 0.000 1.369 222 L HN 0.374 nan 8.230 nan 0.000 0.412 223 D N 1.466 121.268 120.400 -0.996 0.000 2.460 223 D HA 0.103 4.743 4.640 0.000 0.000 0.268 223 D C -0.396 175.693 176.300 -0.351 0.000 1.153 223 D CA -0.273 53.359 54.000 -0.613 0.000 0.929 223 D CB 1.015 41.537 40.800 -0.463 0.000 1.015 223 D HN 0.574 nan 8.370 nan 0.000 0.502 224 T N 0.207 114.584 114.554 -0.295 0.000 2.891 224 T HA 0.410 4.760 4.350 0.000 0.000 0.258 224 T C 1.003 175.623 174.700 -0.134 0.000 0.942 224 T CA -0.398 61.584 62.100 -0.198 0.000 1.200 224 T CB 0.586 69.347 68.868 -0.177 0.000 0.922 224 T HN 0.306 nan 8.240 nan 0.000 0.585 225 G N 2.247 110.967 108.800 -0.133 0.000 4.162 225 G HA2 0.384 4.344 3.960 0.000 0.000 0.252 225 G HA3 0.384 4.344 3.960 0.000 0.000 0.252 225 G C 0.180 174.987 174.900 -0.154 0.000 1.064 225 G CA -0.000 45.029 45.100 -0.118 0.000 0.850 225 G HN 0.984 nan 8.290 nan 0.000 0.454 226 T N -3.780 110.678 114.554 -0.159 0.000 2.906 226 T HA 0.438 4.788 4.350 0.000 0.000 0.295 226 T C 0.856 175.459 174.700 -0.162 0.000 1.075 226 T CA -0.597 61.377 62.100 -0.209 0.000 1.005 226 T CB 1.825 70.612 68.868 -0.136 0.000 1.136 226 T HN -0.020 nan 8.240 nan 0.000 0.498 227 H N 0.972 120.025 119.070 -0.029 0.000 2.319 227 H HA -0.075 4.481 4.556 0.000 0.000 0.299 227 H C 1.448 176.756 175.328 -0.032 0.000 1.092 227 H CA 2.047 58.081 56.048 -0.024 0.000 1.302 227 H CB -0.164 29.591 29.762 -0.013 0.000 1.373 227 H HN 0.668 nan 8.280 nan 0.000 0.497 228 D N 0.152 120.600 120.400 0.079 0.000 2.144 228 D HA -0.105 4.535 4.640 0.000 0.000 0.200 228 D C 2.329 178.616 176.300 -0.023 0.000 0.978 228 D CA 1.501 55.514 54.000 0.022 0.000 0.833 228 D CB -0.235 40.570 40.800 0.008 0.000 0.961 228 D HN 0.414 nan 8.370 nan 0.000 0.470 229 S N 0.380 116.046 115.700 -0.055 0.000 2.428 229 S HA -0.096 4.374 4.470 0.000 0.000 0.230 229 S C 1.981 176.522 174.600 -0.098 0.000 1.014 229 S CA 0.233 58.373 58.200 -0.100 0.000 0.957 229 S CB -0.324 62.789 63.200 -0.145 0.000 0.784 229 S HN 0.134 nan 8.310 nan 0.000 0.499 230 L N 1.292 122.478 121.223 -0.063 0.000 2.093 230 L HA 0.193 4.533 4.340 0.000 0.000 0.208 230 L C 2.173 179.024 176.870 -0.032 0.000 1.085 230 L CA 1.459 56.270 54.840 -0.049 0.000 0.755 230 L CB -0.477 41.579 42.059 -0.005 0.000 0.904 230 L HN 0.348 nan 8.230 nan 0.000 0.435 231 I N -1.092 119.469 120.570 -0.015 0.000 2.406 231 I HA -0.143 4.027 4.170 0.000 0.000 0.249 231 I C 2.347 178.453 176.117 -0.019 0.000 1.122 231 I CA 0.616 61.911 61.300 -0.008 0.000 1.431 231 I CB -0.402 37.598 38.000 0.000 0.000 1.087 231 I HN 0.289 nan 8.210 nan 0.000 0.424 232 E N 1.215 121.394 120.200 -0.035 0.000 2.058 232 E HA -0.204 4.146 4.350 0.000 0.000 0.194 232 E C 2.267 178.855 176.600 -0.020 0.000 0.997 232 E CA 1.533 57.911 56.400 -0.037 0.000 0.801 232 E CB -0.198 29.457 29.700 -0.075 0.000 0.746 232 E HN 0.440 nan 8.360 nan 0.000 0.450 233 A N 0.855 123.638 122.820 -0.062 0.000 1.865 233 A HA -0.203 4.118 4.320 0.000 0.000 0.217 233 A C 2.561 180.141 177.584 -0.007 0.000 1.191 233 A CA 2.171 54.173 52.037 -0.059 0.000 0.623 233 A CB -0.818 18.088 19.000 -0.157 0.000 0.826 233 A HN 0.226 nan 8.150 nan 0.000 0.444 234 S N -0.970 114.716 115.700 -0.023 0.000 2.359 234 S HA -0.166 4.304 4.470 0.000 0.000 0.223 234 S C 2.380 176.949 174.600 -0.052 0.000 1.039 234 S CA 2.355 60.558 58.200 0.004 0.000 1.042 234 S CB -1.148 62.074 63.200 0.037 0.000 0.915 234 S HN 0.877 nan 8.310 nan 0.000 0.439 235 T N 0.788 115.320 114.554 -0.036 0.000 2.803 235 T HA -0.140 4.210 4.350 0.000 0.000 0.269 235 T C 1.543 176.207 174.700 -0.060 0.000 1.052 235 T CA 1.634 63.695 62.100 -0.065 0.000 1.136 235 T CB -0.659 68.196 68.868 -0.022 0.000 0.864 235 T HN 0.310 nan 8.240 nan 0.000 0.467 236 F N 1.471 121.338 119.950 -0.138 0.000 2.084 236 F HA 0.016 4.543 4.527 0.000 0.000 0.296 236 F C 2.407 178.112 175.800 -0.158 0.000 1.111 236 F CA 0.956 58.880 58.000 -0.126 0.000 1.224 236 F CB -0.505 38.432 39.000 -0.105 0.000 0.991 236 F HN 0.028 nan 8.300 nan 0.000 0.471 237 V N 0.911 120.576 119.914 -0.414 0.000 2.343 237 V HA -0.319 3.801 4.120 0.000 0.000 0.247 237 V C 2.507 178.299 176.094 -0.503 0.000 1.051 237 V CA 2.283 64.290 62.300 -0.488 0.000 1.036 237 V CB -0.848 30.905 31.823 -0.116 0.000 0.654 237 V HN 0.522 nan 8.190 nan 0.000 0.451 238 Q N -0.474 118.963 119.800 -0.604 0.000 2.084 238 Q HA -0.208 4.133 4.340 0.000 0.000 0.202 238 Q C 2.236 177.919 176.000 -0.528 0.000 0.978 238 Q CA 2.218 57.476 55.803 -0.908 0.000 0.844 238 Q CB -0.156 27.947 28.738 -1.059 0.000 0.898 238 Q HN 0.639 nan 8.270 nan 0.000 0.426 239 T N 0.825 115.138 114.554 -0.402 0.000 2.708 239 T HA -0.136 4.214 4.350 0.000 0.000 0.266 239 T C 1.857 176.368 174.700 -0.315 0.000 1.037 239 T CA 1.771 63.698 62.100 -0.288 0.000 1.146 239 T CB -0.347 68.417 68.868 -0.174 0.000 0.865 239 T HN 0.448 nan 8.240 nan 0.000 0.435 240 V N 0.362 120.014 119.914 -0.438 0.000 2.667 240 V HA 0.002 4.122 4.120 0.000 0.000 0.252 240 V C 2.057 177.877 176.094 -0.457 0.000 1.065 240 V CA 1.332 63.383 62.300 -0.416 0.000 1.083 240 V CB -0.655 30.894 31.823 -0.457 0.000 0.692 240 V HN 0.419 nan 8.190 nan 0.000 0.468 241 E N 0.757 120.717 120.200 -0.399 0.000 2.072 241 E HA -0.158 4.192 4.350 0.000 0.000 0.191 241 E C 2.224 178.659 176.600 -0.275 0.000 0.985 241 E CA 1.505 57.715 56.400 -0.316 0.000 0.801 241 E CB -0.134 29.449 29.700 -0.195 0.000 0.750 241 E HN 0.638 nan 8.360 nan 0.000 0.452 242 K N 0.285 120.540 120.400 -0.242 0.000 2.186 242 K HA -0.017 4.303 4.320 0.000 0.000 0.202 242 K C 2.224 178.722 176.600 -0.170 0.000 1.052 242 K CA 0.402 56.588 56.287 -0.168 0.000 0.965 242 K CB 0.086 32.499 32.500 -0.144 0.000 0.746 242 K HN -0.149 nan 8.250 nan 0.000 0.457 243 R N 1.389 121.765 120.500 -0.207 0.000 2.062 243 R HA -0.001 4.339 4.340 0.000 0.000 0.226 243 R C 1.558 177.730 176.300 -0.213 0.000 1.125 243 R CA 1.500 57.495 56.100 -0.175 0.000 0.966 243 R CB 0.139 30.346 30.300 -0.155 0.000 0.861 243 R HN 0.154 nan 8.270 nan 0.000 0.433 244 Q N -1.190 118.399 119.800 -0.352 0.000 2.280 244 Q HA 0.240 4.580 4.340 0.000 0.000 0.201 244 Q C 0.369 176.043 176.000 -0.543 0.000 0.890 244 Q CA 0.408 55.938 55.803 -0.455 0.000 0.947 244 Q CB 1.155 29.523 28.738 -0.615 0.000 1.081 244 Q HN 0.533 nan 8.270 nan 0.000 0.502 245 G N 1.758 110.323 108.800 -0.392 0.000 2.166 245 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 245 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 245 G C -0.115 174.736 174.900 -0.082 0.000 0.986 245 G CA 0.864 45.843 45.100 -0.202 0.000 0.683 245 G HN 0.411 nan 8.290 nan 0.000 0.527 246 F N -1.821 118.136 119.950 0.012 0.000 2.618 246 F HA 0.919 5.446 4.527 0.000 0.000 0.332 246 F C -0.136 175.512 175.800 -0.253 0.000 1.061 246 F CA -3.208 54.806 58.000 0.023 0.000 0.974 246 F CB 1.045 40.115 39.000 0.116 0.000 1.310 246 F HN -0.137 nan 8.300 nan 0.000 0.491 247 K N 1.834 122.161 120.400 -0.122 0.000 2.182 247 K HA 0.551 4.871 4.320 0.000 0.000 0.262 247 K C -0.829 175.726 176.600 -0.075 0.000 0.957 247 K CA -0.466 55.624 56.287 -0.328 0.000 0.842 247 K CB 2.217 34.169 32.500 -0.913 0.000 1.099 247 K HN 0.710 nan 8.250 nan 0.000 0.438 248 I N 1.505 122.038 120.570 -0.062 0.000 2.385 248 I HA 0.139 4.309 4.170 0.000 0.000 0.294 248 I C 0.700 176.819 176.117 0.004 0.000 0.988 248 I CA -0.268 61.018 61.300 -0.025 0.000 1.265 248 I CB 1.386 39.323 38.000 -0.105 0.000 1.388 248 I HN 0.795 nan 8.210 nan 0.000 0.480 249 A N 4.041 126.884 122.820 0.039 0.000 2.791 249 A HA -0.231 4.089 4.320 0.000 0.000 0.292 249 A C 0.345 177.941 177.584 0.019 0.000 1.487 249 A CA 0.471 52.477 52.037 -0.051 0.000 0.760 249 A CB -2.007 16.715 19.000 -0.463 0.000 1.031 249 A HN 0.839 nan 8.150 nan 0.000 0.503 250 C N 1.624 120.959 119.300 0.058 0.000 2.168 250 C HA 0.586 5.046 4.460 0.000 0.000 0.333 250 C C 1.945 177.047 174.990 0.187 0.000 1.106 250 C CA -0.144 58.928 59.018 0.090 0.000 1.574 250 C CB -1.721 25.972 27.740 -0.078 0.000 2.055 250 C HN 0.615 nan 8.230 nan 0.000 0.473 251 L N 3.285 124.648 121.223 0.234 0.000 1.989 251 L HA -0.140 4.200 4.340 0.000 0.000 0.211 251 L C 2.466 179.541 176.870 0.343 0.000 1.071 251 L CA 1.846 56.797 54.840 0.185 0.000 0.749 251 L CB -0.612 41.381 42.059 -0.110 0.000 0.890 251 L HN 0.596 nan 8.230 nan 0.000 0.431 252 E N 0.102 120.567 120.200 0.442 0.000 2.130 252 E HA -0.265 4.085 4.350 0.000 0.000 0.196 252 E C 2.072 178.845 176.600 0.287 0.000 0.998 252 E CA 1.344 57.957 56.400 0.355 0.000 0.806 252 E CB -0.227 29.644 29.700 0.285 0.000 0.738 252 E HN 0.449 nan 8.360 nan 0.000 0.459 253 E N 0.452 120.801 120.200 0.248 0.000 2.106 253 E HA -0.172 4.178 4.350 0.000 0.000 0.192 253 E C 1.985 178.769 176.600 0.307 0.000 0.984 253 E CA 0.842 57.403 56.400 0.268 0.000 0.806 253 E CB -0.024 29.826 29.700 0.250 0.000 0.750 253 E HN 0.307 nan 8.360 nan 0.000 0.458 254 I N 0.918 121.631 120.570 0.238 0.000 2.252 254 I HA -0.235 3.935 4.170 0.000 0.000 0.245 254 I C 2.652 178.854 176.117 0.141 0.000 1.102 254 I CA 0.912 62.309 61.300 0.162 0.000 1.385 254 I CB -0.424 37.662 38.000 0.144 0.000 1.064 254 I HN 0.127 nan 8.210 nan 0.000 0.414 255 A N 0.601 123.593 122.820 0.286 0.000 1.865 255 A HA -0.280 4.040 4.320 0.000 0.000 0.217 255 A C 2.087 179.846 177.584 0.291 0.000 1.191 255 A CA 1.686 53.953 52.037 0.383 0.000 0.623 255 A CB -1.297 18.000 19.000 0.496 0.000 0.826 255 A HN 0.615 nan 8.150 nan 0.000 0.444 256 W N 0.943 122.306 121.300 0.105 0.000 2.298 256 W HA -0.275 4.386 4.660 0.000 0.000 0.328 256 W C 2.449 178.964 176.519 -0.006 0.000 1.259 256 W CA 2.474 59.855 57.345 0.059 0.000 1.251 256 W CB -0.506 28.986 29.460 0.053 0.000 1.161 256 W HN 0.293 nan 8.180 nan 0.000 0.466 257 R N -0.446 120.038 120.500 -0.026 0.000 2.152 257 R HA -0.162 4.178 4.340 0.000 0.000 0.232 257 R C 1.453 177.570 176.300 -0.305 0.000 1.117 257 R CA 1.463 57.381 56.100 -0.303 0.000 0.981 257 R CB -0.773 29.442 30.300 -0.141 0.000 0.870 257 R HN 0.199 nan 8.270 nan 0.000 0.451 258 N N -0.250 118.254 118.700 -0.327 0.000 2.461 258 N HA 0.019 4.759 4.740 0.000 0.000 0.188 258 N C 0.702 175.915 175.510 -0.494 0.000 1.134 258 N CA 0.865 53.557 53.050 -0.597 0.000 0.878 258 N CB 0.600 38.363 38.487 -1.207 0.000 0.972 258 N HN 0.391 nan 8.380 nan 0.000 0.456 259 G N -0.631 108.028 108.800 -0.234 0.000 2.168 259 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 259 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 259 G C 0.671 175.670 174.900 0.166 0.000 0.997 259 G CA 0.358 45.420 45.100 -0.063 0.000 0.708 259 G HN 0.332 nan 8.290 nan 0.000 0.520 260 W N -0.628 120.711 121.300 0.065 0.000 2.518 260 W HA 0.450 5.110 4.660 0.000 0.000 0.273 260 W C 1.064 177.645 176.519 0.103 0.000 1.247 260 W CA 1.233 58.629 57.345 0.084 0.000 1.288 260 W CB -0.263 29.255 29.460 0.097 0.000 1.107 260 W HN 0.574 nan 8.180 nan 0.000 0.586 261 L N -0.909 120.530 121.223 0.360 0.000 2.482 261 L HA 0.411 4.751 4.340 0.000 0.000 0.263 261 L C -0.606 176.453 176.870 0.314 0.000 0.957 261 L CA -1.700 53.307 54.840 0.279 0.000 0.836 261 L CB 0.633 42.836 42.059 0.241 0.000 1.324 261 L HN -0.210 nan 8.230 nan 0.000 0.406 262 D N 0.148 120.689 120.400 0.235 0.000 2.357 262 D HA 0.064 4.704 4.640 0.000 0.000 0.242 262 D C 0.005 176.461 176.300 0.260 0.000 1.153 262 D CA -0.089 54.056 54.000 0.243 0.000 0.918 262 D CB 0.947 41.835 40.800 0.148 0.000 1.181 262 D HN 0.701 nan 8.370 nan 0.000 0.435 263 D N 0.047 120.625 120.400 0.297 0.000 2.172 263 D HA -0.204 4.436 4.640 0.000 0.000 0.196 263 D C 1.534 177.864 176.300 0.051 0.000 0.999 263 D CA 1.155 55.260 54.000 0.175 0.000 0.856 263 D CB 0.075 40.992 40.800 0.196 0.000 0.934 263 D HN 0.447 nan 8.370 nan 0.000 0.453 264 E N 0.205 120.448 120.200 0.071 0.000 2.077 264 E HA -0.106 4.244 4.350 0.000 0.000 0.193 264 E C 2.278 178.890 176.600 0.021 0.000 0.989 264 E CA 1.208 57.630 56.400 0.036 0.000 0.800 264 E CB -0.536 29.189 29.700 0.043 0.000 0.746 264 E HN 0.377 nan 8.360 nan 0.000 0.452 265 G N 0.492 109.318 108.800 0.043 0.000 2.421 265 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 265 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 265 G C 1.825 176.724 174.900 -0.003 0.000 1.171 265 G CA 0.964 46.081 45.100 0.029 0.000 0.775 265 G HN 0.229 nan 8.290 nan 0.000 0.543 266 V N 0.589 120.486 119.914 -0.028 0.000 2.407 266 V HA -0.139 3.981 4.120 0.000 0.000 0.248 266 V C 2.669 178.706 176.094 -0.095 0.000 1.055 266 V CA 2.176 64.412 62.300 -0.106 0.000 1.049 266 V CB -0.336 31.285 31.823 -0.337 0.000 0.662 266 V HN 0.382 nan 8.190 nan 0.000 0.455 267 K N 0.150 120.502 120.400 -0.080 0.000 2.097 267 K HA -0.164 4.156 4.320 0.000 0.000 0.205 267 K C 2.511 179.092 176.600 -0.032 0.000 1.050 267 K CA 1.478 57.730 56.287 -0.059 0.000 0.938 267 K CB -0.151 32.322 32.500 -0.045 0.000 0.718 267 K HN 0.455 nan 8.250 nan 0.000 0.442 268 R N 0.564 121.048 120.500 -0.025 0.000 2.096 268 R HA 0.004 4.344 4.340 0.000 0.000 0.235 268 R C 2.192 178.480 176.300 -0.020 0.000 1.127 268 R CA 1.642 57.729 56.100 -0.022 0.000 0.968 268 R CB -1.333 28.952 30.300 -0.025 0.000 0.861 268 R HN 0.421 nan 8.270 nan 0.000 0.440 269 A N 0.768 123.578 122.820 -0.016 0.000 1.832 269 A HA 0.314 4.634 4.320 0.000 0.000 0.214 269 A C 2.834 180.443 177.584 0.040 0.000 1.204 269 A CA 1.849 53.891 52.037 0.009 0.000 0.606 269 A CB -1.089 17.933 19.000 0.036 0.000 0.849 269 A HN 1.014 nan 8.150 nan 0.000 0.445 270 A N -0.452 122.391 122.820 0.039 0.000 2.032 270 A HA -0.026 4.294 4.320 0.000 0.000 0.221 270 A C 2.507 180.109 177.584 0.030 0.000 1.165 270 A CA 2.699 54.767 52.037 0.051 0.000 0.645 270 A CB -1.250 17.748 19.000 -0.003 0.000 0.807 270 A HN 0.919 nan 8.150 nan 0.000 0.453 271 S N 0.288 115.992 115.700 0.007 0.000 2.345 271 S HA -0.090 4.380 4.470 0.000 0.000 0.220 271 S C 2.131 176.732 174.600 0.002 0.000 1.031 271 S CA 2.072 60.273 58.200 0.001 0.000 0.996 271 S CB -0.845 nan 63.200 nan 0.000 0.882 271 S HN 1.075 nan 8.310 nan 0.000 0.445 272 S N 0.074 115.773 115.700 -0.002 0.000 2.595 272 S HA 0.251 4.721 4.470 0.000 0.000 0.235 272 S C 1.054 175.647 174.600 -0.011 0.000 0.974 272 S CA 0.591 58.784 58.200 -0.011 0.000 0.942 272 S CB -0.244 62.944 63.200 -0.020 0.000 0.766 272 S HN 0.505 nan 8.310 nan 0.000 0.536 273 L N -0.358 120.871 121.223 0.010 0.000 3.086 273 L HA 0.438 4.778 4.340 0.000 0.000 0.274 273 L C 2.341 179.234 176.870 0.038 0.000 1.184 273 L CA 0.375 55.224 54.840 0.015 0.000 1.002 273 L CB -0.205 41.882 42.059 0.046 0.000 1.383 273 L HN 0.320 nan 8.230 nan 0.000 0.582 274 A N 0.809 123.646 122.820 0.029 0.000 1.971 274 A HA -0.300 4.020 4.320 0.000 0.000 0.222 274 A C 2.182 179.780 177.584 0.022 0.000 1.182 274 A CA 2.087 54.140 52.037 0.026 0.000 0.649 274 A CB -0.362 18.645 19.000 0.011 0.000 0.818 274 A HN 0.355 nan 8.150 nan 0.000 0.458 275 K N -1.122 119.284 120.400 0.011 0.000 2.525 275 K HA 0.019 4.339 4.320 0.000 0.000 0.192 275 K C -0.219 176.386 176.600 0.007 0.000 1.029 275 K CA 0.567 56.857 56.287 0.004 0.000 1.029 275 K CB -0.086 32.410 32.500 -0.007 0.000 0.814 275 K HN 0.411 nan 8.250 nan 0.000 0.503 276 T N -1.686 112.881 114.554 0.022 0.000 2.888 276 T HA 0.291 4.641 4.350 0.000 0.000 0.284 276 T C 0.947 175.692 174.700 0.075 0.000 1.017 276 T CA -0.459 61.660 62.100 0.031 0.000 1.022 276 T CB 1.725 70.603 68.868 0.017 0.000 1.013 276 T HN 0.241 nan 8.240 nan 0.000 0.465 277 G N 0.607 109.446 108.800 0.066 0.000 2.448 277 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 277 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 277 G C 1.147 176.138 174.900 0.151 0.000 1.127 277 G CA 0.686 45.840 45.100 0.090 0.000 0.766 277 G HN 0.816 nan 8.290 nan 0.000 0.552 278 Y N 1.487 121.794 120.300 0.013 0.000 2.242 278 Y HA 0.018 4.568 4.550 0.000 0.000 0.291 278 Y C 2.727 178.693 175.900 0.109 0.000 1.137 278 Y CA 1.301 59.431 58.100 0.049 0.000 1.181 278 Y CB -0.098 38.361 38.460 -0.002 0.000 0.989 278 Y HN 0.152 nan 8.280 nan 0.000 0.527 279 G N -0.499 108.492 108.800 0.318 0.000 2.402 279 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 279 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 279 G C 1.352 176.325 174.900 0.121 0.000 1.162 279 G CA 0.827 46.053 45.100 0.209 0.000 0.777 279 G HN 0.440 nan 8.290 nan 0.000 0.539 280 Q N -0.990 118.874 119.800 0.106 0.000 2.119 280 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 280 Q C 2.164 178.198 176.000 0.057 0.000 0.972 280 Q CA 1.164 57.004 55.803 0.063 0.000 0.847 280 Q CB -0.327 28.448 28.738 0.062 0.000 0.903 280 Q HN 0.624 nan 8.270 nan 0.000 0.433 281 Y N 0.918 121.205 120.300 -0.022 0.000 2.207 281 Y HA -0.222 4.329 4.550 0.000 0.000 0.287 281 Y C 1.600 177.451 175.900 -0.082 0.000 1.156 281 Y CA 1.303 59.371 58.100 -0.054 0.000 1.182 281 Y CB -0.021 38.383 38.460 -0.092 0.000 0.979 281 Y HN 0.047 nan 8.280 nan 0.000 0.521 282 L N -0.861 120.321 121.223 -0.067 0.000 2.109 282 L HA -0.200 4.140 4.340 0.000 0.000 0.207 282 L C 2.376 179.115 176.870 -0.219 0.000 1.086 282 L CA 0.970 55.708 54.840 -0.171 0.000 0.760 282 L CB -0.511 41.535 42.059 -0.021 0.000 0.910 282 L HN 0.290 nan 8.230 nan 0.000 0.437 283 L N -0.475 120.673 121.223 -0.126 0.000 2.046 283 L HA -0.227 4.113 4.340 0.000 0.000 0.208 283 L C 2.460 179.242 176.870 -0.145 0.000 1.077 283 L CA 1.337 56.109 54.840 -0.114 0.000 0.747 283 L CB -0.485 41.541 42.059 -0.056 0.000 0.896 283 L HN 0.280 nan 8.230 nan 0.000 0.432 284 E N 0.119 120.225 120.200 -0.156 0.000 2.160 284 E HA -0.206 4.145 4.350 0.000 0.000 0.195 284 E C 2.224 178.701 176.600 -0.204 0.000 0.991 284 E CA 0.915 57.221 56.400 -0.156 0.000 0.810 284 E CB -0.047 29.564 29.700 -0.149 0.000 0.742 284 E HN 0.492 nan 8.360 nan 0.000 0.466 285 L N 0.509 121.536 121.223 -0.327 0.000 2.465 285 L HA -0.063 4.278 4.340 0.000 0.000 0.224 285 L C 1.339 178.046 176.870 -0.272 0.000 1.145 285 L CA 0.312 54.956 54.840 -0.328 0.000 0.834 285 L CB -0.094 41.652 42.059 -0.522 0.000 0.944 285 L HN 0.141 nan 8.230 nan 0.000 0.451 286 L N 1.830 122.905 121.223 -0.247 0.000 2.922 286 L HA 0.100 4.441 4.340 0.000 0.000 0.244 286 L C 0.781 177.622 176.870 -0.049 0.000 1.324 286 L CA -0.045 54.700 54.840 -0.159 0.000 1.172 286 L CB -0.720 41.241 42.059 -0.162 0.000 1.545 286 L HN 0.398 nan 8.230 nan 0.000 0.438 287 R N -0.299 120.194 120.500 -0.012 0.000 4.167 287 R HA 0.816 5.156 4.340 0.000 0.000 0.251 287 R C -1.644 174.677 176.300 0.035 0.000 0.942 287 R CA -0.152 55.957 56.100 0.016 0.000 0.731 287 R CB 0.899 31.196 30.300 -0.005 0.000 1.870 287 R HN -0.148 nan 8.270 nan 0.000 0.379 288 A N -0.922 121.913 122.820 0.024 0.000 2.566 288 A HA 0.809 5.129 4.320 0.000 0.000 0.290 288 A C -1.261 176.335 177.584 0.019 0.000 1.071 288 A CA -0.060 51.994 52.037 0.029 0.000 0.658 288 A CB 1.026 20.049 19.000 0.039 0.000 1.285 288 A HN 1.246 nan 8.150 nan 0.000 0.427 289 R N 0.367 120.880 120.500 0.021 0.000 2.919 289 R HA 0.897 5.237 4.340 0.000 0.000 0.260 289 R C -2.121 174.189 176.300 0.017 0.000 1.067 289 R CA -0.780 55.330 56.100 0.017 0.000 1.003 289 R CB -1.592 28.718 30.300 0.017 0.000 1.192 289 R HN 0.933 nan 8.270 nan 0.000 0.488 290 P HA 0.000 nan 4.420 nan 0.000 0.216 290 P CA 0.000 63.108 63.100 0.014 0.000 0.800 290 P CB 0.000 31.707 31.700 0.011 0.000 0.726