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 1mtc_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCFNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.354 177.300 0.090 0.000 1.155 1 P CA 0.000 63.136 63.100 0.060 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 M N 1.100 120.781 119.600 0.135 0.000 2.242 2 M HA 0.393 4.877 4.480 0.006 0.000 0.344 2 M C -0.001 176.401 176.300 0.169 0.000 1.140 2 M CA -0.087 55.306 55.300 0.155 0.000 1.160 2 M CB 0.515 33.222 32.600 0.178 0.000 1.491 2 M HN 0.232 nan 8.290 nan 0.000 0.459 3 I N 3.402 124.062 120.570 0.150 0.000 2.410 3 I HA 0.249 4.422 4.170 0.006 0.000 0.286 3 I C -1.083 175.095 176.117 0.102 0.000 1.009 3 I CA -0.844 60.545 61.300 0.148 0.000 1.111 3 I CB 1.704 39.808 38.000 0.174 0.000 1.262 3 I HN 0.417 nan 8.210 nan 0.000 0.443 4 L N 7.051 128.301 121.223 0.046 0.000 2.261 4 L HA 0.671 5.015 4.340 0.006 0.000 0.289 4 L C 0.219 176.900 176.870 -0.315 0.000 1.059 4 L CA 0.158 54.935 54.840 -0.105 0.000 0.816 4 L CB 0.772 42.804 42.059 -0.045 0.000 1.191 4 L HN 0.591 nan 8.230 nan 0.000 0.431 5 G N 3.938 112.242 108.800 -0.827 0.000 2.379 5 G HA2 0.518 4.482 3.960 0.006 0.000 0.327 5 G HA3 0.518 4.482 3.960 0.006 0.000 0.327 5 G C -1.891 172.735 174.900 -0.455 0.000 1.145 5 G CA -0.218 44.338 45.100 -0.907 0.000 0.905 5 G HN 0.580 nan 8.290 nan 0.000 0.466 6 Y N 0.337 120.421 120.300 -0.360 0.000 2.713 6 Y HA 0.478 5.031 4.550 0.006 0.000 0.335 6 Y C -0.882 174.924 175.900 -0.157 0.000 1.222 6 Y CA -1.743 56.182 58.100 -0.291 0.000 1.061 6 Y CB 0.917 39.293 38.460 -0.141 0.000 1.314 6 Y HN 0.672 nan 8.280 nan 0.000 0.453 7 W N 2.416 123.335 121.300 -0.635 0.000 2.042 7 W HA 0.144 4.807 4.660 0.005 0.000 0.358 7 W C 0.724 177.237 176.519 -0.010 0.000 1.325 7 W CA 0.306 57.475 57.345 -0.294 0.000 1.311 7 W CB 0.318 29.502 29.460 -0.460 0.000 1.210 7 W HN 0.624 nan 8.180 nan 0.000 0.620 8 N N 0.339 119.229 118.700 0.315 0.000 3.331 8 N HA 0.292 5.035 4.740 0.006 0.000 0.303 8 N C -1.112 174.506 175.510 0.180 0.000 1.326 8 N CA -0.459 52.715 53.050 0.207 0.000 1.207 8 N CB -0.114 38.459 38.487 0.143 0.000 1.477 8 N HN 0.247 nan 8.380 nan 0.000 0.541 9 V N -3.132 116.937 119.914 0.258 0.000 3.188 9 V HA 0.420 4.543 4.120 0.006 0.000 0.305 9 V C 1.205 177.446 176.094 0.244 0.000 1.232 9 V CA -1.274 61.133 62.300 0.180 0.000 1.043 9 V CB 1.802 33.708 31.823 0.137 0.000 1.068 9 V HN 0.252 nan 8.190 nan 0.000 0.439 10 R N 1.458 121.992 120.500 0.058 0.000 2.083 10 R HA 0.112 4.456 4.340 0.006 0.000 0.237 10 R C 1.540 177.876 176.300 0.060 0.000 1.137 10 R CA 2.529 58.624 56.100 -0.008 0.000 0.951 10 R CB -0.945 29.215 30.300 -0.233 0.000 0.851 10 R HN 1.949 nan 8.270 nan 0.000 0.434 11 G N 0.194 109.083 108.800 0.148 0.000 2.685 11 G HA2 -0.375 3.588 3.960 0.006 0.000 0.329 11 G HA3 -0.375 3.588 3.960 0.006 0.000 0.329 11 G C 0.290 175.249 174.900 0.098 0.000 1.271 11 G CA 0.899 46.172 45.100 0.288 0.000 1.003 11 G HN 0.453 nan 8.290 nan 0.000 0.549 12 L N -2.063 119.186 121.223 0.043 0.000 2.910 12 L HA 0.617 4.961 4.340 0.006 0.000 0.252 12 L C 1.758 178.536 176.870 -0.155 0.000 1.195 12 L CA 1.145 55.979 54.840 -0.010 0.000 1.003 12 L CB 0.240 42.334 42.059 0.058 0.000 1.328 12 L HN 0.344 nan 8.230 nan 0.000 0.540 13 T N -1.991 112.337 114.554 -0.378 0.000 3.022 13 T HA 0.038 4.392 4.350 0.006 0.000 0.250 13 T C 1.503 176.154 174.700 -0.081 0.000 1.060 13 T CA 0.439 62.308 62.100 -0.385 0.000 1.013 13 T CB -0.206 68.135 68.868 -0.878 0.000 0.982 13 T HN 0.403 nan 8.240 nan 0.000 0.508 14 H N 2.522 121.548 119.070 -0.073 0.000 2.292 14 H HA -0.079 4.480 4.556 0.006 0.000 0.292 14 H C -0.922 174.498 175.328 0.153 0.000 1.100 14 H CA 1.849 57.947 56.048 0.083 0.000 1.238 14 H CB -1.041 28.792 29.762 0.119 0.000 1.355 14 H HN 0.279 nan 8.280 nan 0.000 0.484 15 P HA -0.126 nan 4.420 nan 0.000 0.219 15 P C 1.378 178.720 177.300 0.069 0.000 1.146 15 P CA 1.433 64.665 63.100 0.221 0.000 0.808 15 P CB -0.017 31.804 31.700 0.202 0.000 0.779 16 I N -1.189 119.365 120.570 -0.026 0.000 2.235 16 I HA -0.149 4.025 4.170 0.006 0.000 0.241 16 I C 2.445 178.440 176.117 -0.204 0.000 1.085 16 I CA 1.224 62.444 61.300 -0.133 0.000 1.378 16 I CB -0.465 37.450 38.000 -0.142 0.000 1.076 16 I HN -0.148 nan 8.210 nan 0.000 0.415 17 R N 0.876 121.290 120.500 -0.144 0.000 2.081 17 R HA -0.119 4.224 4.340 0.006 0.000 0.235 17 R C 2.324 178.452 176.300 -0.285 0.000 1.131 17 R CA 1.286 57.265 56.100 -0.202 0.000 0.960 17 R CB -0.377 29.946 30.300 0.039 0.000 0.856 17 R HN 0.274 nan 8.270 nan 0.000 0.436 18 L N 0.376 121.549 121.223 -0.083 0.000 2.131 18 L HA -0.158 4.185 4.340 0.006 0.000 0.210 18 L C 2.351 179.242 176.870 0.035 0.000 1.092 18 L CA 1.006 55.894 54.840 0.079 0.000 0.759 18 L CB -0.318 42.035 42.059 0.489 0.000 0.903 18 L HN 0.224 nan 8.230 nan 0.000 0.435 19 L N -0.677 120.407 121.223 -0.232 0.000 2.072 19 L HA -0.176 4.168 4.340 0.006 0.000 0.205 19 L C 2.473 179.129 176.870 -0.357 0.000 1.079 19 L CA 1.126 55.634 54.840 -0.555 0.000 0.752 19 L CB -0.075 41.603 42.059 -0.635 0.000 0.906 19 L HN 0.259 nan 8.230 nan 0.000 0.436 20 L N -0.506 120.478 121.223 -0.398 0.000 1.971 20 L HA -0.275 4.068 4.340 0.006 0.000 0.215 20 L C 2.733 179.400 176.870 -0.338 0.000 1.072 20 L CA 1.492 56.038 54.840 -0.490 0.000 0.758 20 L CB -0.721 40.763 42.059 -0.958 0.000 0.889 20 L HN 0.291 nan 8.230 nan 0.000 0.433 21 E N -0.528 119.472 120.200 -0.332 0.000 2.038 21 E HA -0.280 4.074 4.350 0.006 0.000 0.195 21 E C 2.071 178.606 176.600 -0.108 0.000 1.000 21 E CA 1.664 57.937 56.400 -0.212 0.000 0.803 21 E CB -0.544 28.906 29.700 -0.417 0.000 0.750 21 E HN 0.465 nan 8.360 nan 0.000 0.448 22 Y N 2.067 122.265 120.300 -0.171 0.000 2.151 22 Y HA -0.224 4.330 4.550 0.006 0.000 0.284 22 Y C 2.446 178.229 175.900 -0.196 0.000 1.166 22 Y CA 2.306 60.341 58.100 -0.109 0.000 1.163 22 Y CB -0.359 38.141 38.460 0.067 0.000 0.974 22 Y HN 0.086 nan 8.280 nan 0.000 0.511 23 T N -3.004 111.383 114.554 -0.280 0.000 3.194 23 T HA 0.042 4.396 4.350 0.006 0.000 0.251 23 T C 0.170 174.618 174.700 -0.419 0.000 1.132 23 T CA 0.528 62.295 62.100 -0.554 0.000 1.028 23 T CB -0.476 67.752 68.868 -1.067 0.000 0.976 23 T HN 0.401 nan 8.240 nan 0.000 0.535 24 D N 1.011 121.258 120.400 -0.256 0.000 2.723 24 D HA -0.123 4.520 4.640 0.006 0.000 0.236 24 D C -0.505 175.755 176.300 -0.067 0.000 1.138 24 D CA 0.618 54.539 54.000 -0.131 0.000 0.676 24 D CB -1.734 38.996 40.800 -0.117 0.000 1.069 24 D HN 0.516 nan 8.370 nan 0.000 0.430 25 S N -0.123 115.540 115.700 -0.061 0.000 2.592 25 S HA 0.425 4.898 4.470 0.006 0.000 0.271 25 S C 0.593 175.310 174.600 0.194 0.000 1.326 25 S CA -0.635 57.592 58.200 0.044 0.000 1.024 25 S CB 1.342 64.536 63.200 -0.010 0.000 0.921 25 S HN 0.270 nan 8.310 nan 0.000 0.527 26 S N 2.411 118.213 115.700 0.170 0.000 2.438 26 S HA 0.666 5.139 4.470 0.006 0.000 0.293 26 S C -0.750 173.988 174.600 0.231 0.000 1.141 26 S CA -0.806 57.479 58.200 0.143 0.000 1.080 26 S CB -0.063 63.173 63.200 0.060 0.000 0.978 26 S HN 0.724 nan 8.310 nan 0.000 0.479 27 Y N -0.463 119.834 120.300 -0.005 0.000 2.609 27 Y HA 0.736 5.290 4.550 0.006 0.000 0.336 27 Y C -0.969 174.929 175.900 -0.002 0.000 1.129 27 Y CA -1.348 56.752 58.100 -0.000 0.000 1.040 27 Y CB 0.802 39.255 38.460 -0.013 0.000 1.310 27 Y HN 0.733 nan 8.280 nan 0.000 0.460 28 E N 1.052 121.248 120.200 -0.007 0.000 2.281 28 E HA 0.655 5.008 4.350 0.006 0.000 0.262 28 E C -1.436 175.193 176.600 0.049 0.000 0.933 28 E CA -1.008 55.339 56.400 -0.089 0.000 0.809 28 E CB 2.862 32.537 29.700 -0.042 0.000 1.242 28 E HN 0.765 nan 8.360 nan 0.000 0.418 29 E N 0.548 120.751 120.200 0.005 0.000 2.244 29 E HA 0.343 4.697 4.350 0.006 0.000 0.266 29 E C -1.173 175.387 176.600 -0.067 0.000 0.914 29 E CA -1.035 55.377 56.400 0.020 0.000 0.794 29 E CB 2.188 31.931 29.700 0.073 0.000 1.210 29 E HN 0.284 nan 8.360 nan 0.000 0.414 30 K N 2.027 122.331 120.400 -0.159 0.000 2.521 30 K HA 0.294 4.617 4.320 0.006 0.000 0.248 30 K C -0.825 175.511 176.600 -0.440 0.000 0.978 30 K CA -0.344 55.727 56.287 -0.360 0.000 0.947 30 K CB 0.943 33.155 32.500 -0.480 0.000 1.165 30 K HN 0.167 nan 8.250 nan 0.000 0.445 31 R N 3.444 123.770 120.500 -0.290 0.000 2.391 31 R HA 0.155 4.499 4.340 0.006 0.000 0.310 31 R C -0.770 175.440 176.300 -0.149 0.000 1.174 31 R CA -0.568 55.452 56.100 -0.134 0.000 1.118 31 R CB 0.244 30.545 30.300 0.003 0.000 1.134 31 R HN 0.418 nan 8.270 nan 0.000 0.524 32 Y N 0.922 121.199 120.300 -0.038 0.000 2.442 32 Y HA 0.134 4.687 4.550 0.006 0.000 0.330 32 Y C 1.043 177.115 175.900 0.286 0.000 1.129 32 Y CA -0.240 57.880 58.100 0.034 0.000 1.365 32 Y CB 0.732 39.045 38.460 -0.245 0.000 1.233 32 Y HN 0.507 nan 8.280 nan 0.000 0.529 33 A N 5.389 128.456 122.820 0.413 0.000 2.363 33 A HA 0.519 4.843 4.320 0.006 0.000 0.270 33 A C -0.263 177.565 177.584 0.406 0.000 1.121 33 A CA -0.671 51.571 52.037 0.342 0.000 0.800 33 A CB 0.297 19.423 19.000 0.209 0.000 1.052 33 A HN 0.879 nan 8.150 nan 0.000 0.493 34 M N 2.982 122.725 119.600 0.239 0.000 2.336 34 M HA 0.558 5.041 4.480 0.006 0.000 0.342 34 M C 0.520 176.868 176.300 0.079 0.000 1.128 34 M CA -0.221 55.139 55.300 0.100 0.000 1.016 34 M CB 1.284 33.758 32.600 -0.211 0.000 1.665 34 M HN 0.769 nan 8.290 nan 0.000 0.445 35 G N 2.965 111.818 108.800 0.087 0.000 2.441 35 G HA2 0.143 4.107 3.960 0.006 0.000 0.243 35 G HA3 0.143 4.107 3.960 0.006 0.000 0.243 35 G C -0.473 174.416 174.900 -0.018 0.000 1.281 35 G CA -0.538 44.587 45.100 0.040 0.000 0.854 35 G HN 0.770 nan 8.290 nan 0.000 0.560 36 D N 0.292 120.640 120.400 -0.086 0.000 2.354 36 D HA 0.323 4.966 4.640 0.006 0.000 0.238 36 D C 1.080 177.069 176.300 -0.519 0.000 1.250 36 D CA 0.446 54.333 54.000 -0.188 0.000 0.911 36 D CB 0.736 41.449 40.800 -0.145 0.000 1.163 36 D HN 0.565 nan 8.370 nan 0.000 0.456 37 A N 1.392 123.747 122.820 -0.774 0.000 2.507 37 A HA 0.195 4.518 4.320 0.006 0.000 0.235 37 A C -1.380 175.894 177.584 -0.518 0.000 1.070 37 A CA -0.546 50.832 52.037 -1.099 0.000 0.768 37 A CB -0.034 18.654 19.000 -0.520 0.000 1.011 37 A HN 0.440 nan 8.150 nan 0.000 0.502 38 P HA 0.045 nan 4.420 nan 0.000 0.261 38 P C 0.142 177.235 177.300 -0.344 0.000 1.268 38 P CA 0.505 63.367 63.100 -0.395 0.000 0.833 38 P CB 0.282 31.909 31.700 -0.121 0.000 1.231 39 D N -0.884 119.310 120.400 -0.345 0.000 2.213 39 D HA -0.177 4.466 4.640 0.006 0.000 0.205 39 D C 0.054 176.332 176.300 -0.036 0.000 0.961 39 D CA 0.180 54.105 54.000 -0.125 0.000 0.853 39 D CB -0.989 39.763 40.800 -0.080 0.000 0.967 39 D HN 0.049 nan 8.370 nan 0.000 0.496 40 Y N 1.554 121.840 120.300 -0.024 0.000 3.078 40 Y HA -0.210 4.344 4.550 0.006 0.000 0.202 40 Y C -0.098 175.796 175.900 -0.011 0.000 1.322 40 Y CA -0.049 58.026 58.100 -0.042 0.000 1.118 40 Y CB -2.688 35.736 38.460 -0.059 0.000 1.343 40 Y HN 0.135 nan 8.280 nan 0.000 0.499 41 D N 0.748 121.203 120.400 0.092 0.000 2.493 41 D HA 0.200 4.843 4.640 0.006 0.000 0.240 41 D C 0.793 177.196 176.300 0.172 0.000 1.142 41 D CA 0.206 54.273 54.000 0.112 0.000 0.872 41 D CB 0.712 41.556 40.800 0.073 0.000 1.173 41 D HN 0.432 nan 8.370 nan 0.000 0.467 42 R N 1.738 122.372 120.500 0.224 0.000 2.596 42 R HA 0.109 4.452 4.340 0.006 0.000 0.369 42 R C 1.668 178.172 176.300 0.341 0.000 1.042 42 R CA 0.209 56.539 56.100 0.385 0.000 1.120 42 R CB 0.283 30.878 30.300 0.491 0.000 1.353 42 R HN 0.467 nan 8.270 nan 0.000 0.564 43 S N 0.368 116.196 115.700 0.215 0.000 2.469 43 S HA -0.201 4.272 4.470 0.006 0.000 0.238 43 S C 1.779 176.478 174.600 0.166 0.000 0.998 43 S CA 0.759 59.047 58.200 0.146 0.000 0.957 43 S CB -0.044 63.217 63.200 0.103 0.000 0.764 43 S HN 0.328 nan 8.310 nan 0.000 0.514 44 Q N -0.107 119.845 119.800 0.254 0.000 2.096 44 Q HA -0.135 4.208 4.340 0.006 0.000 0.204 44 Q C 1.826 177.992 176.000 0.276 0.000 0.982 44 Q CA 1.730 57.719 55.803 0.311 0.000 0.850 44 Q CB -0.214 28.770 28.738 0.410 0.000 0.901 44 Q HN 0.930 nan 8.270 nan 0.000 0.422 45 W N 0.578 121.774 121.300 -0.172 0.000 2.444 45 W HA -0.097 4.566 4.660 0.005 0.000 0.308 45 W C 1.506 177.826 176.519 -0.332 0.000 1.183 45 W CA 0.440 57.381 57.345 -0.673 0.000 1.340 45 W CB -0.060 28.925 29.460 -0.792 0.000 1.138 45 W HN 0.064 nan 8.180 nan 0.000 0.510 46 L N 1.495 122.548 121.223 -0.283 0.000 2.191 46 L HA -0.271 4.073 4.340 0.006 0.000 0.212 46 L C 2.030 178.737 176.870 -0.273 0.000 1.103 46 L CA 1.110 55.701 54.840 -0.414 0.000 0.769 46 L CB -1.152 40.858 42.059 -0.083 0.000 0.908 46 L HN 0.057 nan 8.230 nan 0.000 0.438 47 N N 0.697 119.319 118.700 -0.130 0.000 2.364 47 N HA -0.185 4.558 4.740 0.006 0.000 0.183 47 N C 1.463 176.906 175.510 -0.112 0.000 1.022 47 N CA 1.351 54.360 53.050 -0.069 0.000 0.883 47 N CB 0.008 38.499 38.487 0.007 0.000 0.965 47 N HN 0.634 nan 8.380 nan 0.000 0.438 48 E N -0.138 119.933 120.200 -0.215 0.000 2.630 48 E HA 0.078 4.432 4.350 0.006 0.000 0.218 48 E C 1.338 177.639 176.600 -0.499 0.000 0.977 48 E CA -0.216 56.053 56.400 -0.218 0.000 1.038 48 E CB 0.228 29.904 29.700 -0.039 0.000 1.051 48 E HN 0.045 nan 8.360 nan 0.000 0.487 49 K N 0.826 120.636 120.400 -0.984 0.000 2.074 49 K HA -0.135 4.189 4.320 0.006 0.000 0.209 49 K C 0.705 176.663 176.600 -1.071 0.000 1.048 49 K CA 1.584 56.922 56.287 -1.582 0.000 0.926 49 K CB -0.144 31.137 32.500 -2.031 0.000 0.713 49 K HN 0.175 nan 8.250 nan 0.000 0.444 50 F N 0.523 120.245 119.950 -0.381 0.000 2.765 50 F HA 0.161 4.691 4.527 0.005 0.000 0.302 50 F C 1.072 176.764 175.800 -0.180 0.000 1.111 50 F CA 0.315 58.176 58.000 -0.231 0.000 1.359 50 F CB 0.483 39.373 39.000 -0.184 0.000 1.097 50 F HN -0.124 nan 8.300 nan 0.000 0.577 51 K N 0.080 120.414 120.400 -0.110 0.000 2.437 51 K HA 0.305 4.629 4.320 0.006 0.000 0.205 51 K C 0.827 177.364 176.600 -0.104 0.000 1.026 51 K CA 0.127 56.368 56.287 -0.076 0.000 1.153 51 K CB 0.231 32.694 32.500 -0.062 0.000 0.863 51 K HN 0.291 nan 8.250 nan 0.000 0.502 52 L N -1.127 119.998 121.223 -0.164 0.000 2.858 52 L HA 0.271 4.614 4.340 0.006 0.000 0.251 52 L C 0.874 177.655 176.870 -0.148 0.000 1.149 52 L CA -0.062 54.673 54.840 -0.174 0.000 0.955 52 L CB 0.882 42.759 42.059 -0.303 0.000 1.289 52 L HN 0.342 nan 8.230 nan 0.000 0.542 53 G N 1.127 109.856 108.800 -0.117 0.000 2.148 53 G HA2 -0.271 3.693 3.960 0.006 0.000 0.254 53 G HA3 -0.271 3.693 3.960 0.006 0.000 0.254 53 G C 0.139 174.980 174.900 -0.098 0.000 0.981 53 G CA -0.022 45.024 45.100 -0.090 0.000 0.670 53 G HN 0.232 nan 8.290 nan 0.000 0.528 54 L N 0.368 121.516 121.223 -0.125 0.000 2.371 54 L HA 0.380 4.724 4.340 0.006 0.000 0.272 54 L C 1.397 178.214 176.870 -0.089 0.000 1.124 54 L CA -0.849 53.936 54.840 -0.091 0.000 0.816 54 L CB 0.509 42.520 42.059 -0.080 0.000 1.129 54 L HN -0.066 nan 8.230 nan 0.000 0.448 55 D N 1.763 122.119 120.400 -0.073 0.000 2.149 55 D HA -0.139 4.504 4.640 0.006 0.000 0.198 55 D C 0.139 176.179 176.300 -0.432 0.000 0.990 55 D CA 2.077 55.941 54.000 -0.227 0.000 0.839 55 D CB 0.058 40.778 40.800 -0.134 0.000 0.948 55 D HN 0.326 nan 8.370 nan 0.000 0.460 56 F N -0.049 119.908 119.950 0.010 0.000 2.769 56 F HA 0.302 4.832 4.527 0.006 0.000 0.358 56 F C -2.381 173.431 175.800 0.019 0.000 1.285 56 F CA -2.029 55.988 58.000 0.029 0.000 1.199 56 F CB 1.594 40.616 39.000 0.037 0.000 1.558 56 F HN -0.386 nan 8.300 nan 0.000 0.583 57 P HA -0.021 nan 4.420 nan 0.000 0.257 57 P C -0.267 177.145 177.300 0.186 0.000 1.162 57 P CA 0.810 63.898 63.100 -0.019 0.000 0.762 57 P CB 0.379 31.796 31.700 -0.473 0.000 0.753 58 N N 2.498 121.382 118.700 0.306 0.000 3.116 58 N HA 0.428 5.172 4.740 0.006 0.000 0.244 58 N C -1.960 173.560 175.510 0.017 0.000 1.485 58 N CA -0.525 52.666 53.050 0.236 0.000 0.884 58 N CB 0.995 39.580 38.487 0.163 0.000 1.415 58 N HN 0.064 nan 8.380 nan 0.000 0.524 59 L N 1.876 122.987 121.223 -0.187 0.000 2.362 59 L HA 0.611 4.954 4.340 0.006 0.000 0.275 59 L C -2.063 174.849 176.870 0.071 0.000 0.998 59 L CA -1.549 53.108 54.840 -0.305 0.000 0.820 59 L CB 2.426 43.945 42.059 -0.900 0.000 1.270 59 L HN 0.452 nan 8.230 nan 0.000 0.415 60 P HA 0.290 nan 4.420 nan 0.000 0.278 60 P C -1.783 175.550 177.300 0.055 0.000 1.266 60 P CA -0.288 62.856 63.100 0.075 0.000 0.807 60 P CB 0.976 32.676 31.700 0.001 0.000 1.094 61 Y N -1.062 119.238 120.300 -0.001 0.000 2.524 61 Y HA 0.738 5.291 4.550 0.005 0.000 0.347 61 Y C -1.925 173.982 175.900 0.010 0.000 1.005 61 Y CA -1.758 56.348 58.100 0.009 0.000 1.025 61 Y CB 1.088 39.572 38.460 0.040 0.000 1.275 61 Y HN 0.191 nan 8.280 nan 0.000 0.460 62 L N 4.817 126.154 121.223 0.190 0.000 2.343 62 L HA 0.616 4.959 4.340 0.006 0.000 0.278 62 L C -1.725 175.219 176.870 0.124 0.000 0.996 62 L CA -0.759 54.145 54.840 0.106 0.000 0.831 62 L CB 1.277 43.342 42.059 0.009 0.000 1.232 62 L HN 0.654 nan 8.230 nan 0.000 0.413 63 I N 4.115 124.785 120.570 0.166 0.000 2.312 63 I HA 0.346 4.519 4.170 0.006 0.000 0.290 63 I C -0.390 175.771 176.117 0.073 0.000 1.008 63 I CA -0.334 61.029 61.300 0.106 0.000 1.226 63 I CB 1.172 39.255 38.000 0.139 0.000 1.371 63 I HN 0.529 nan 8.210 nan 0.000 0.468 64 D N 5.495 125.911 120.400 0.026 0.000 2.412 64 D HA 0.490 5.134 4.640 0.006 0.000 0.276 64 D C 0.802 177.131 176.300 0.048 0.000 1.196 64 D CA 0.423 54.460 54.000 0.062 0.000 0.905 64 D CB 0.876 41.741 40.800 0.107 0.000 1.081 64 D HN 0.827 nan 8.370 nan 0.000 0.502 65 G N 2.554 111.384 108.800 0.050 0.000 2.574 65 G HA2 -0.385 3.579 3.960 0.006 0.000 0.301 65 G HA3 -0.385 3.579 3.960 0.006 0.000 0.301 65 G C 1.301 176.212 174.900 0.018 0.000 1.166 65 G CA 0.929 46.051 45.100 0.037 0.000 0.971 65 G HN 0.893 nan 8.290 nan 0.000 0.542 66 S N 0.753 116.459 115.700 0.011 0.000 2.428 66 S HA 0.138 4.612 4.470 0.006 0.000 0.230 66 S C 1.307 175.893 174.600 -0.022 0.000 1.014 66 S CA 1.374 59.573 58.200 -0.003 0.000 0.957 66 S CB 0.011 63.212 63.200 0.001 0.000 0.784 66 S HN 0.735 nan 8.310 nan 0.000 0.499 67 R N 2.041 122.519 120.500 -0.037 0.000 2.389 67 R HA 0.328 4.671 4.340 0.006 0.000 0.295 67 R C -0.513 175.727 176.300 -0.100 0.000 1.075 67 R CA 0.150 56.194 56.100 -0.095 0.000 1.005 67 R CB 0.504 30.694 30.300 -0.183 0.000 0.987 67 R HN 0.274 nan 8.270 nan 0.000 0.452 68 K N 5.110 125.455 120.400 -0.091 0.000 2.572 68 K HA 0.363 4.686 4.320 0.006 0.000 0.244 68 K C -0.636 175.930 176.600 -0.056 0.000 0.965 68 K CA -0.289 55.963 56.287 -0.059 0.000 0.943 68 K CB 1.544 34.014 32.500 -0.050 0.000 1.154 68 K HN 0.452 nan 8.250 nan 0.000 0.447 69 I N 1.625 122.163 120.570 -0.054 0.000 2.530 69 I HA 0.344 4.518 4.170 0.006 0.000 0.297 69 I C 0.511 176.659 176.117 0.052 0.000 1.011 69 I CA -0.707 60.571 61.300 -0.037 0.000 1.107 69 I CB 2.192 40.104 38.000 -0.147 0.000 1.285 69 I HN 0.554 nan 8.210 nan 0.000 0.436 70 T N 1.246 115.841 114.554 0.069 0.000 2.907 70 T HA 0.583 4.937 4.350 0.006 0.000 0.290 70 T C -1.074 173.660 174.700 0.056 0.000 1.066 70 T CA -0.692 61.468 62.100 0.100 0.000 1.012 70 T CB 1.958 70.913 68.868 0.145 0.000 1.184 70 T HN 0.526 nan 8.240 nan 0.000 0.522 71 Q N 0.552 120.381 119.800 0.049 0.000 2.554 71 Q HA -0.129 4.215 4.340 0.006 0.000 0.224 71 Q C 1.192 177.199 176.000 0.012 0.000 1.291 71 Q CA 0.707 56.523 55.803 0.022 0.000 0.526 71 Q CB -1.650 27.084 28.738 -0.007 0.000 0.663 71 Q HN 1.290 nan 8.270 nan 0.000 0.319 72 S N 1.507 117.215 115.700 0.014 0.000 2.380 72 S HA -0.256 4.217 4.470 0.006 0.000 0.229 72 S C 1.226 175.823 174.600 -0.004 0.000 1.043 72 S CA 1.722 59.921 58.200 -0.003 0.000 1.038 72 S CB 0.003 63.202 63.200 -0.001 0.000 0.872 72 S HN 0.628 nan 8.310 nan 0.000 0.456 73 N N 2.769 121.475 118.700 0.009 0.000 2.142 73 N HA 0.072 4.816 4.740 0.006 0.000 0.186 73 N C 2.072 177.551 175.510 -0.052 0.000 1.023 73 N CA 1.464 54.520 53.050 0.010 0.000 0.852 73 N CB -1.143 37.369 38.487 0.042 0.000 0.998 73 N HN 0.631 nan 8.380 nan 0.000 0.424 74 A N 1.371 124.171 122.820 -0.033 0.000 1.917 74 A HA -0.123 4.201 4.320 0.006 0.000 0.219 74 A C 2.344 179.910 177.584 -0.031 0.000 1.182 74 A CA 1.141 53.158 52.037 -0.033 0.000 0.633 74 A CB -0.750 18.241 19.000 -0.015 0.000 0.819 74 A HN 0.233 nan 8.150 nan 0.000 0.448 75 I N -0.950 119.603 120.570 -0.029 0.000 2.252 75 I HA -0.247 3.927 4.170 0.006 0.000 0.245 75 I C 2.654 178.747 176.117 -0.039 0.000 1.102 75 I CA 1.020 62.312 61.300 -0.014 0.000 1.385 75 I CB -0.271 37.714 38.000 -0.025 0.000 1.064 75 I HN 0.273 nan 8.210 nan 0.000 0.414 76 M N 0.176 119.709 119.600 -0.112 0.000 2.080 76 M HA -0.208 4.275 4.480 0.006 0.000 0.260 76 M C 2.420 178.468 176.300 -0.421 0.000 1.068 76 M CA 1.844 57.013 55.300 -0.218 0.000 1.109 76 M CB -1.217 31.288 32.600 -0.158 0.000 1.342 76 M HN 0.190 nan 8.290 nan 0.000 0.405 77 R N -1.375 118.855 120.500 -0.450 0.000 2.092 77 R HA -0.188 4.155 4.340 0.006 0.000 0.231 77 R C 2.209 178.378 176.300 -0.220 0.000 1.119 77 R CA 1.422 57.226 56.100 -0.493 0.000 0.970 77 R CB -0.618 29.493 30.300 -0.314 0.000 0.864 77 R HN 0.336 nan 8.270 nan 0.000 0.440 78 Y N 1.657 121.837 120.300 -0.199 0.000 2.097 78 Y HA -0.237 4.316 4.550 0.005 0.000 0.282 78 Y C 1.892 177.722 175.900 -0.116 0.000 1.152 78 Y CA 1.597 59.620 58.100 -0.129 0.000 1.136 78 Y CB -0.393 38.014 38.460 -0.088 0.000 0.975 78 Y HN -0.057 nan 8.280 nan 0.000 0.498 79 L N -0.312 120.834 121.223 -0.127 0.000 2.083 79 L HA -0.216 4.127 4.340 0.006 0.000 0.209 79 L C 2.800 179.584 176.870 -0.144 0.000 1.083 79 L CA 1.127 55.867 54.840 -0.167 0.000 0.752 79 L CB -1.008 40.992 42.059 -0.097 0.000 0.899 79 L HN 0.369 nan 8.230 nan 0.000 0.433 80 A N 0.474 123.181 122.820 -0.188 0.000 1.877 80 A HA -0.215 4.108 4.320 0.006 0.000 0.216 80 A C 2.369 179.865 177.584 -0.147 0.000 1.186 80 A CA 1.637 53.603 52.037 -0.119 0.000 0.620 80 A CB -0.487 18.419 19.000 -0.156 0.000 0.822 80 A HN 0.357 nan 8.150 nan 0.000 0.443 81 R N -0.496 119.867 120.500 -0.227 0.000 2.120 81 R HA -0.106 4.237 4.340 0.006 0.000 0.234 81 R C 2.272 178.331 176.300 -0.402 0.000 1.123 81 R CA 1.478 57.404 56.100 -0.289 0.000 0.975 81 R CB -0.310 29.851 30.300 -0.233 0.000 0.866 81 R HN 0.587 nan 8.270 nan 0.000 0.446 82 K N 0.506 120.652 120.400 -0.423 0.000 2.147 82 K HA -0.152 4.172 4.320 0.006 0.000 0.205 82 K C 0.375 176.630 176.600 -0.575 0.000 1.049 82 K CA 1.445 57.421 56.287 -0.520 0.000 0.936 82 K CB 0.089 32.222 32.500 -0.612 0.000 0.722 82 K HN 0.309 nan 8.250 nan 0.000 0.446 83 H N -0.759 118.227 119.070 -0.139 0.000 2.481 83 H HA 0.221 4.780 4.556 0.006 0.000 0.273 83 H C -1.005 174.383 175.328 0.101 0.000 1.145 83 H CA -0.336 55.715 56.048 0.007 0.000 0.964 83 H CB 0.057 29.809 29.762 -0.017 0.000 1.722 83 H HN 0.219 nan 8.280 nan 0.000 0.573 84 H N 0.985 120.066 119.070 0.017 0.000 2.415 84 H HA -0.179 4.380 4.556 0.006 0.000 0.323 84 H C -0.043 175.333 175.328 0.080 0.000 1.035 84 H CA 0.666 56.735 56.048 0.034 0.000 1.098 84 H CB -0.945 28.830 29.762 0.022 0.000 1.575 84 H HN 0.568 nan 8.280 nan 0.000 0.387 85 L N -0.126 121.167 121.223 0.118 0.000 3.202 85 L HA 0.191 4.534 4.340 0.006 0.000 0.278 85 L C 0.566 177.554 176.870 0.196 0.000 1.268 85 L CA -0.013 54.926 54.840 0.164 0.000 1.034 85 L CB 0.793 42.959 42.059 0.177 0.000 1.407 85 L HN 0.223 nan 8.230 nan 0.000 0.581 86 C N -0.053 119.336 119.300 0.148 0.000 2.349 86 C HA 0.688 5.152 4.460 0.006 0.000 0.361 86 C C 1.325 176.398 174.990 0.138 0.000 1.189 86 C CA -0.684 58.442 59.018 0.180 0.000 2.155 86 C CB 1.357 29.162 27.740 0.108 0.000 2.336 86 C HN 0.551 nan 8.230 nan 0.000 0.540 87 G N 1.089 109.967 108.800 0.131 0.000 2.491 87 G HA2 0.218 4.181 3.960 0.006 0.000 0.238 87 G HA3 0.218 4.181 3.960 0.006 0.000 0.238 87 G C 0.472 175.427 174.900 0.091 0.000 1.277 87 G CA 0.045 45.206 45.100 0.101 0.000 0.851 87 G HN 0.894 nan 8.290 nan 0.000 0.573 88 E N -0.102 120.149 120.200 0.083 0.000 2.290 88 E HA 0.005 4.358 4.350 0.006 0.000 0.197 88 E C 1.224 177.862 176.600 0.062 0.000 0.948 88 E CA 0.774 57.219 56.400 0.075 0.000 0.895 88 E CB 0.353 30.099 29.700 0.077 0.000 0.865 88 E HN 0.608 nan 8.360 nan 0.000 0.486 89 T N -1.085 113.505 114.554 0.060 0.000 2.950 89 T HA 0.258 4.611 4.350 0.006 0.000 0.288 89 T C 0.862 175.593 174.700 0.052 0.000 1.035 89 T CA -0.697 61.433 62.100 0.051 0.000 1.028 89 T CB 2.483 71.379 68.868 0.045 0.000 1.109 89 T HN -0.214 nan 8.240 nan 0.000 0.514 90 E N 0.463 120.690 120.200 0.045 0.000 2.118 90 E HA -0.203 4.150 4.350 0.006 0.000 0.195 90 E C 1.885 178.515 176.600 0.051 0.000 0.992 90 E CA 1.863 58.290 56.400 0.045 0.000 0.804 90 E CB -0.248 29.475 29.700 0.037 0.000 0.741 90 E HN 0.854 nan 8.360 nan 0.000 0.458 91 E N 0.422 120.651 120.200 0.048 0.000 2.107 91 E HA -0.162 4.191 4.350 0.006 0.000 0.191 91 E C 1.838 178.479 176.600 0.068 0.000 0.982 91 E CA 1.358 57.790 56.400 0.053 0.000 0.809 91 E CB -0.132 29.592 29.700 0.039 0.000 0.756 91 E HN 0.398 nan 8.360 nan 0.000 0.459 92 E N 0.046 120.286 120.200 0.066 0.000 2.070 92 E HA -0.238 4.115 4.350 0.006 0.000 0.197 92 E C 2.294 178.948 176.600 0.090 0.000 1.004 92 E CA 1.317 57.764 56.400 0.079 0.000 0.805 92 E CB -0.067 29.680 29.700 0.078 0.000 0.744 92 E HN 0.169 nan 8.360 nan 0.000 0.451 93 R N 0.168 120.717 120.500 0.081 0.000 2.075 93 R HA -0.055 4.288 4.340 0.006 0.000 0.232 93 R C 2.367 178.715 176.300 0.081 0.000 1.126 93 R CA 0.897 57.046 56.100 0.082 0.000 0.963 93 R CB -0.113 30.231 30.300 0.073 0.000 0.858 93 R HN 0.173 nan 8.270 nan 0.000 0.435 94 I N 0.241 120.859 120.570 0.079 0.000 2.142 94 I HA -0.295 3.878 4.170 0.006 0.000 0.240 94 I C 2.323 178.503 176.117 0.106 0.000 1.078 94 I CA 1.373 62.720 61.300 0.078 0.000 1.343 94 I CB -0.242 37.801 38.000 0.072 0.000 1.046 94 I HN 0.133 nan 8.210 nan 0.000 0.405 95 R N 0.752 121.352 120.500 0.166 0.000 2.113 95 R HA -0.230 4.114 4.340 0.006 0.000 0.244 95 R C 2.428 178.856 176.300 0.212 0.000 1.142 95 R CA 1.786 58.068 56.100 0.303 0.000 0.953 95 R CB -0.669 29.813 30.300 0.304 0.000 0.860 95 R HN 0.417 nan 8.270 nan 0.000 0.438 96 A N 1.574 124.469 122.820 0.125 0.000 1.858 96 A HA -0.217 4.106 4.320 0.006 0.000 0.216 96 A C 1.664 179.251 177.584 0.005 0.000 1.190 96 A CA 1.949 54.001 52.037 0.026 0.000 0.617 96 A CB -0.564 18.423 19.000 -0.021 0.000 0.827 96 A HN 0.197 nan 8.150 nan 0.000 0.443 97 D N -0.108 120.321 120.400 0.047 0.000 2.158 97 D HA -0.152 4.492 4.640 0.006 0.000 0.197 97 D C 1.769 178.070 176.300 0.002 0.000 0.995 97 D CA 1.277 55.305 54.000 0.046 0.000 0.846 97 D CB -0.342 40.488 40.800 0.051 0.000 0.941 97 D HN 0.539 nan 8.370 nan 0.000 0.456 98 I N 0.018 120.573 120.570 -0.024 0.000 2.286 98 I HA -0.205 3.969 4.170 0.006 0.000 0.245 98 I C 2.360 178.389 176.117 -0.147 0.000 1.104 98 I CA 0.433 61.673 61.300 -0.101 0.000 1.397 98 I CB -0.005 37.904 38.000 -0.153 0.000 1.072 98 I HN -0.115 nan 8.210 nan 0.000 0.417 99 V N 0.796 120.628 119.914 -0.137 0.000 2.287 99 V HA -0.348 3.775 4.120 0.006 0.000 0.248 99 V C 2.474 178.515 176.094 -0.088 0.000 1.053 99 V CA 2.303 64.522 62.300 -0.135 0.000 1.027 99 V CB -0.712 31.073 31.823 -0.063 0.000 0.646 99 V HN 0.520 nan 8.190 nan 0.000 0.447 100 E N 0.403 120.569 120.200 -0.056 0.000 2.049 100 E HA -0.290 4.064 4.350 0.006 0.000 0.198 100 E C 2.076 178.681 176.600 0.008 0.000 1.007 100 E CA 1.951 58.355 56.400 0.006 0.000 0.809 100 E CB -0.210 29.548 29.700 0.096 0.000 0.749 100 E HN 0.650 nan 8.360 nan 0.000 0.450 101 N N 0.041 118.734 118.700 -0.010 0.000 2.270 101 N HA -0.168 4.575 4.740 0.006 0.000 0.181 101 N C 1.947 177.435 175.510 -0.036 0.000 1.016 101 N CA 1.012 54.053 53.050 -0.016 0.000 0.870 101 N CB -0.158 38.313 38.487 -0.026 0.000 0.979 101 N HN 0.214 nan 8.380 nan 0.000 0.431 102 Q N 1.450 121.204 119.800 -0.076 0.000 2.084 102 Q HA -0.036 4.308 4.340 0.006 0.000 0.202 102 Q C 1.951 177.944 176.000 -0.012 0.000 0.978 102 Q CA 1.150 56.886 55.803 -0.111 0.000 0.844 102 Q CB -0.282 28.310 28.738 -0.244 0.000 0.898 102 Q HN 0.049 nan 8.270 nan 0.000 0.426 103 V N 0.372 120.308 119.914 0.038 0.000 2.287 103 V HA -0.281 3.842 4.120 0.006 0.000 0.248 103 V C 2.325 178.463 176.094 0.073 0.000 1.053 103 V CA 2.017 64.364 62.300 0.079 0.000 1.027 103 V CB -0.590 31.239 31.823 0.009 0.000 0.646 103 V HN 0.462 nan 8.190 nan 0.000 0.447 104 M N 0.139 119.767 119.600 0.047 0.000 2.159 104 M HA -0.145 4.338 4.480 0.006 0.000 0.263 104 M C 1.606 177.939 176.300 0.054 0.000 1.063 104 M CA 1.718 57.050 55.300 0.053 0.000 1.110 104 M CB -0.677 31.946 32.600 0.037 0.000 1.374 104 M HN 0.288 nan 8.290 nan 0.000 0.411 105 D N -0.212 120.207 120.400 0.032 0.000 2.117 105 D HA -0.137 4.506 4.640 0.006 0.000 0.197 105 D C 1.644 177.987 176.300 0.071 0.000 0.987 105 D CA 1.437 55.453 54.000 0.027 0.000 0.829 105 D CB -0.468 40.324 40.800 -0.014 0.000 0.961 105 D HN 0.557 nan 8.370 nan 0.000 0.460 106 N N -0.060 118.697 118.700 0.095 0.000 2.188 106 N HA -0.098 4.646 4.740 0.006 0.000 0.184 106 N C 1.865 177.568 175.510 0.322 0.000 1.018 106 N CA 0.367 53.525 53.050 0.179 0.000 0.858 106 N CB 0.182 38.752 38.487 0.140 0.000 0.989 106 N HN 0.037 nan 8.380 nan 0.000 0.426 107 R N 0.740 121.385 120.500 0.241 0.000 2.073 107 R HA -0.090 4.254 4.340 0.006 0.000 0.234 107 R C 1.910 178.301 176.300 0.152 0.000 1.134 107 R CA 1.318 57.544 56.100 0.210 0.000 0.952 107 R CB -0.025 30.366 30.300 0.150 0.000 0.850 107 R HN 0.170 nan 8.270 nan 0.000 0.433 108 M N 0.646 120.304 119.600 0.097 0.000 2.202 108 M HA -0.190 4.293 4.480 0.006 0.000 0.262 108 M C 2.082 178.410 176.300 0.047 0.000 1.063 108 M CA 1.675 56.998 55.300 0.039 0.000 1.097 108 M CB -0.949 31.661 32.600 0.016 0.000 1.382 108 M HN 0.256 nan 8.290 nan 0.000 0.413 109 Q N 0.075 119.952 119.800 0.129 0.000 2.061 109 Q HA -0.195 4.148 4.340 0.006 0.000 0.204 109 Q C 2.139 178.226 176.000 0.145 0.000 0.984 109 Q CA 1.302 57.227 55.803 0.204 0.000 0.846 109 Q CB -0.416 28.517 28.738 0.326 0.000 0.902 109 Q HN 0.311 nan 8.270 nan 0.000 0.421 110 L N 0.665 121.965 121.223 0.127 0.000 1.989 110 L HA -0.190 4.154 4.340 0.006 0.000 0.211 110 L C 2.028 178.771 176.870 -0.212 0.000 1.071 110 L CA 1.627 56.351 54.840 -0.194 0.000 0.749 110 L CB -0.653 41.313 42.059 -0.156 0.000 0.890 110 L HN 0.210 nan 8.230 nan 0.000 0.431 111 I N -0.937 119.580 120.570 -0.089 0.000 2.118 111 I HA -0.372 3.801 4.170 0.006 0.000 0.241 111 I C 2.484 178.452 176.117 -0.248 0.000 1.070 111 I CA 1.715 62.844 61.300 -0.284 0.000 1.327 111 I CB -0.250 37.592 38.000 -0.263 0.000 1.034 111 I HN 0.295 nan 8.210 nan 0.000 0.405 112 M N -0.827 118.673 119.600 -0.167 0.000 2.267 112 M HA -0.195 4.289 4.480 0.006 0.000 0.263 112 M C 2.268 178.518 176.300 -0.084 0.000 1.063 112 M CA 1.512 56.747 55.300 -0.108 0.000 1.090 112 M CB -0.710 31.859 32.600 -0.052 0.000 1.392 112 M HN 0.340 nan 8.290 nan 0.000 0.422 113 L N -0.686 120.427 121.223 -0.182 0.000 2.249 113 L HA 0.024 4.367 4.340 0.006 0.000 0.207 113 L C 2.039 178.922 176.870 0.022 0.000 1.090 113 L CA 1.570 56.293 54.840 -0.195 0.000 0.802 113 L CB -0.445 41.228 42.059 -0.643 0.000 0.947 113 L HN 0.180 nan 8.230 nan 0.000 0.453 114 C N -0.578 118.701 119.300 -0.036 0.000 2.539 114 C HA 0.175 4.638 4.460 0.006 0.000 0.268 114 C C 1.891 176.821 174.990 -0.099 0.000 1.395 114 C CA 0.003 59.020 59.018 -0.003 0.000 1.757 114 C CB -1.244 26.417 27.740 -0.133 0.000 1.851 114 C HN 0.550 nan 8.230 nan 0.000 0.545 115 F N 0.475 120.260 119.950 -0.275 0.000 2.704 115 F HA 0.260 4.791 4.527 0.007 0.000 0.304 115 F C 0.967 176.690 175.800 -0.128 0.000 1.094 115 F CA -0.284 57.573 58.000 -0.238 0.000 1.275 115 F CB -0.470 38.369 39.000 -0.268 0.000 1.073 115 F HN 0.094 nan 8.300 nan 0.000 0.586 116 N N 1.815 120.568 118.700 0.088 0.000 2.488 116 N HA 0.117 4.860 4.740 0.006 0.000 0.274 116 N C -2.014 173.541 175.510 0.076 0.000 1.111 116 N CA -2.065 51.026 53.050 0.068 0.000 0.974 116 N CB 1.438 39.961 38.487 0.059 0.000 1.089 116 N HN -0.155 nan 8.380 nan 0.000 0.465 117 P HA -0.096 nan 4.420 nan 0.000 0.217 117 P C -0.028 177.326 177.300 0.089 0.000 1.148 117 P CA 1.119 64.248 63.100 0.049 0.000 0.828 117 P CB 0.221 31.939 31.700 0.031 0.000 0.783 118 D N -1.845 118.606 120.400 0.085 0.000 2.395 118 D HA -0.001 4.643 4.640 0.006 0.000 0.250 118 D C 1.183 177.549 176.300 0.110 0.000 1.203 118 D CA -0.109 53.940 54.000 0.082 0.000 0.872 118 D CB -0.603 40.226 40.800 0.047 0.000 0.941 118 D HN 0.072 nan 8.370 nan 0.000 0.504 119 F N 2.151 122.103 119.950 0.003 0.000 2.027 119 F HA -0.293 4.237 4.527 0.005 0.000 0.297 119 F C 2.104 177.920 175.800 0.026 0.000 1.129 119 F CA 1.661 59.666 58.000 0.008 0.000 1.195 119 F CB 0.112 39.125 39.000 0.023 0.000 0.960 119 F HN -0.073 nan 8.300 nan 0.000 0.485 120 E N 0.568 120.846 120.200 0.130 0.000 2.108 120 E HA -0.277 4.077 4.350 0.006 0.000 0.203 120 E C 1.930 178.489 176.600 -0.068 0.000 1.022 120 E CA 2.143 58.562 56.400 0.032 0.000 0.823 120 E CB -0.518 29.247 29.700 0.109 0.000 0.744 120 E HN 0.571 nan 8.360 nan 0.000 0.456 121 K N -0.049 120.335 120.400 -0.027 0.000 2.404 121 K HA 0.040 4.364 4.320 0.006 0.000 0.194 121 K C 1.725 178.301 176.600 -0.040 0.000 1.023 121 K CA 0.081 56.352 56.287 -0.027 0.000 1.094 121 K CB 0.404 32.906 32.500 0.003 0.000 0.841 121 K HN -0.061 nan 8.250 nan 0.000 0.523 122 Q N 0.997 120.749 119.800 -0.080 0.000 2.394 122 Q HA 0.111 4.454 4.340 0.006 0.000 0.218 122 Q C 1.702 177.656 176.000 -0.078 0.000 0.907 122 Q CA 0.767 56.533 55.803 -0.061 0.000 0.919 122 Q CB 0.403 29.110 28.738 -0.051 0.000 1.051 122 Q HN 0.022 nan 8.270 nan 0.000 0.538 123 K N 0.387 120.649 120.400 -0.230 0.000 2.034 123 K HA -0.159 4.165 4.320 0.006 0.000 0.214 123 K C -1.012 175.594 176.600 0.010 0.000 1.051 123 K CA 1.827 57.991 56.287 -0.205 0.000 0.931 123 K CB -0.795 31.426 32.500 -0.465 0.000 0.715 123 K HN 0.179 nan 8.250 nan 0.000 0.446 124 P HA -0.131 nan 4.420 nan 0.000 0.220 124 P C 0.818 178.145 177.300 0.045 0.000 1.148 124 P CA 1.135 64.246 63.100 0.018 0.000 0.803 124 P CB 0.051 31.748 31.700 -0.004 0.000 0.782 125 E N -1.177 119.054 120.200 0.053 0.000 2.046 125 E HA -0.123 4.231 4.350 0.006 0.000 0.190 125 E C 1.851 178.495 176.600 0.073 0.000 0.982 125 E CA 0.820 57.251 56.400 0.053 0.000 0.800 125 E CB -0.975 28.755 29.700 0.050 0.000 0.756 125 E HN 0.245 nan 8.360 nan 0.000 0.449 126 F N 1.769 121.707 119.950 -0.020 0.000 2.126 126 F HA -0.169 4.361 4.527 0.005 0.000 0.299 126 F C 2.169 177.992 175.800 0.038 0.000 1.096 126 F CA 1.117 59.113 58.000 -0.007 0.000 1.255 126 F CB -0.235 38.736 39.000 -0.047 0.000 0.997 126 F HN -0.075 nan 8.300 nan 0.000 0.479 127 L N 0.082 121.403 121.223 0.164 0.000 2.127 127 L HA -0.263 4.080 4.340 0.006 0.000 0.211 127 L C 2.348 179.214 176.870 -0.008 0.000 1.089 127 L CA 1.509 56.413 54.840 0.108 0.000 0.757 127 L CB -0.719 41.414 42.059 0.123 0.000 0.899 127 L HN 0.124 nan 8.230 nan 0.000 0.434 128 K N -0.519 119.863 120.400 -0.030 0.000 2.217 128 K HA -0.120 4.204 4.320 0.006 0.000 0.202 128 K C 2.161 178.712 176.600 -0.082 0.000 1.051 128 K CA 1.705 57.970 56.287 -0.037 0.000 0.952 128 K CB -0.162 32.324 32.500 -0.024 0.000 0.736 128 K HN 0.438 nan 8.250 nan 0.000 0.453 129 T N -0.641 113.811 114.554 -0.170 0.000 3.023 129 T HA -0.000 4.353 4.350 0.006 0.000 0.266 129 T C 1.875 176.444 174.700 -0.219 0.000 1.093 129 T CA 0.426 62.398 62.100 -0.213 0.000 1.129 129 T CB -0.191 68.483 68.868 -0.322 0.000 0.899 129 T HN 0.048 nan 8.240 nan 0.000 0.491 130 I N 2.047 122.491 120.570 -0.210 0.000 2.127 130 I HA -0.057 4.116 4.170 0.006 0.000 0.241 130 I C -0.491 175.593 176.117 -0.055 0.000 1.075 130 I CA 1.244 62.468 61.300 -0.125 0.000 1.334 130 I CB -0.979 37.047 38.000 0.043 0.000 1.040 130 I HN 0.229 nan 8.210 nan 0.000 0.405 131 P HA -0.241 nan 4.420 nan 0.000 0.216 131 P C 1.418 178.734 177.300 0.027 0.000 1.154 131 P CA 1.595 64.765 63.100 0.116 0.000 0.865 131 P CB -0.008 31.758 31.700 0.111 0.000 0.789 132 E N -0.195 119.976 120.200 -0.049 0.000 2.077 132 E HA -0.213 4.140 4.350 0.006 0.000 0.193 132 E C 1.841 178.332 176.600 -0.183 0.000 0.989 132 E CA 1.211 57.553 56.400 -0.097 0.000 0.800 132 E CB -0.155 29.483 29.700 -0.104 0.000 0.746 132 E HN 0.141 nan 8.360 nan 0.000 0.452 133 K N -0.282 119.992 120.400 -0.210 0.000 2.032 133 K HA -0.165 4.158 4.320 0.006 0.000 0.209 133 K C 2.172 178.609 176.600 -0.272 0.000 1.048 133 K CA 1.578 57.695 56.287 -0.283 0.000 0.927 133 K CB -0.086 32.213 32.500 -0.336 0.000 0.712 133 K HN 0.199 nan 8.250 nan 0.000 0.441 134 M N 1.029 120.476 119.600 -0.255 0.000 2.132 134 M HA -0.139 4.345 4.480 0.006 0.000 0.263 134 M C 2.123 177.972 176.300 -0.752 0.000 1.065 134 M CA 1.558 56.634 55.300 -0.373 0.000 1.122 134 M CB -0.811 31.626 32.600 -0.271 0.000 1.365 134 M HN 0.063 nan 8.290 nan 0.000 0.411 135 K N 0.623 120.563 120.400 -0.766 0.000 2.044 135 K HA -0.150 4.174 4.320 0.006 0.000 0.210 135 K C 2.000 178.394 176.600 -0.344 0.000 1.049 135 K CA 1.237 57.148 56.287 -0.627 0.000 0.927 135 K CB -0.144 32.254 32.500 -0.171 0.000 0.713 135 K HN 0.252 nan 8.250 nan 0.000 0.443 136 L N -0.264 120.786 121.223 -0.290 0.000 1.971 136 L HA -0.255 4.088 4.340 0.006 0.000 0.215 136 L C 2.477 179.224 176.870 -0.204 0.000 1.072 136 L CA 1.700 56.383 54.840 -0.261 0.000 0.758 136 L CB -0.867 40.974 42.059 -0.363 0.000 0.889 136 L HN 0.240 nan 8.230 nan 0.000 0.433 137 Y N -0.221 119.985 120.300 -0.157 0.000 2.165 137 Y HA -0.279 4.274 4.550 0.006 0.000 0.286 137 Y C 3.146 179.050 175.900 0.008 0.000 1.155 137 Y CA 1.763 59.862 58.100 -0.001 0.000 1.164 137 Y CB -0.748 37.682 38.460 -0.049 0.000 0.978 137 Y HN 0.173 nan 8.280 nan 0.000 0.513 138 S N -0.217 115.447 115.700 -0.060 0.000 2.356 138 S HA -0.195 4.279 4.470 0.006 0.000 0.223 138 S C 1.879 176.457 174.600 -0.035 0.000 1.032 138 S CA 1.600 59.745 58.200 -0.092 0.000 1.005 138 S CB -0.239 62.833 63.200 -0.213 0.000 0.867 138 S HN 0.559 nan 8.310 nan 0.000 0.449 139 E N -0.592 119.588 120.200 -0.033 0.000 2.152 139 E HA -0.066 4.288 4.350 0.006 0.000 0.192 139 E C 1.712 178.333 176.600 0.035 0.000 0.983 139 E CA 0.929 57.329 56.400 0.001 0.000 0.818 139 E CB -0.219 29.481 29.700 0.001 0.000 0.758 139 E HN 0.680 nan 8.360 nan 0.000 0.467 140 F N 1.571 121.483 119.950 -0.064 0.000 2.146 140 F HA -0.132 4.398 4.527 0.005 0.000 0.298 140 F C 2.082 177.841 175.800 -0.068 0.000 1.096 140 F CA 0.939 58.918 58.000 -0.035 0.000 1.275 140 F CB -0.145 38.860 39.000 0.008 0.000 1.008 140 F HN -0.019 nan 8.300 nan 0.000 0.480 141 L N 0.441 121.572 121.223 -0.154 0.000 2.093 141 L HA 0.176 4.520 4.340 0.006 0.000 0.208 141 L C 1.816 178.449 176.870 -0.395 0.000 1.085 141 L CA 1.639 56.151 54.840 -0.547 0.000 0.755 141 L CB -1.142 40.352 42.059 -0.941 0.000 0.904 141 L HN 0.464 nan 8.230 nan 0.000 0.435 142 G N -0.041 108.618 108.800 -0.236 0.000 2.634 142 G HA2 -0.422 3.542 3.960 0.006 0.000 0.318 142 G HA3 -0.422 3.542 3.960 0.006 0.000 0.318 142 G C 0.986 175.785 174.900 -0.169 0.000 1.207 142 G CA 0.631 45.631 45.100 -0.168 0.000 0.987 142 G HN 0.375 nan 8.290 nan 0.000 0.547 143 K N 1.061 121.362 120.400 -0.164 0.000 2.358 143 K HA 0.184 4.508 4.320 0.006 0.000 0.200 143 K C 1.224 177.716 176.600 -0.179 0.000 1.030 143 K CA -0.285 55.915 56.287 -0.145 0.000 1.097 143 K CB 0.636 33.075 32.500 -0.101 0.000 0.862 143 K HN 0.401 nan 8.250 nan 0.000 0.534 144 R N 1.937 122.303 120.500 -0.224 0.000 2.640 144 R HA -0.035 4.308 4.340 0.006 0.000 0.270 144 R C -1.356 174.765 176.300 -0.299 0.000 1.024 144 R CA -0.725 55.237 56.100 -0.230 0.000 1.085 144 R CB 0.313 30.459 30.300 -0.256 0.000 0.963 144 R HN -0.027 nan 8.270 nan 0.000 0.426 145 P HA -0.124 nan 4.420 nan 0.000 0.217 145 P C -0.536 176.216 177.300 -0.913 0.000 1.151 145 P CA 1.299 64.033 63.100 -0.610 0.000 0.828 145 P CB 0.294 31.662 31.700 -0.553 0.000 0.788 146 W N -2.571 118.718 121.300 -0.019 0.000 2.882 146 W HA 0.419 5.082 4.660 0.005 0.000 0.345 146 W C 0.866 177.324 176.519 -0.102 0.000 1.125 146 W CA -0.988 56.386 57.345 0.049 0.000 1.167 146 W CB 0.429 29.965 29.460 0.126 0.000 1.431 146 W HN -0.325 nan 8.180 nan 0.000 0.543 147 F N 1.156 121.248 119.950 0.236 0.000 2.333 147 F HA -0.129 4.401 4.527 0.005 0.000 0.300 147 F C 2.048 177.874 175.800 0.045 0.000 1.083 147 F CA 1.781 59.813 58.000 0.053 0.000 1.395 147 F CB -0.324 38.728 39.000 0.086 0.000 1.056 147 F HN 0.477 nan 8.300 nan 0.000 0.529 148 A N -1.118 121.854 122.820 0.252 0.000 2.220 148 A HA 0.598 4.921 4.320 0.006 0.000 0.211 148 A C 1.507 179.139 177.584 0.079 0.000 1.176 148 A CA 0.880 53.009 52.037 0.153 0.000 0.834 148 A CB -0.352 18.735 19.000 0.145 0.000 0.868 148 A HN 0.426 nan 8.150 nan 0.000 0.488 149 G N -0.783 108.078 108.800 0.102 0.000 2.374 149 G HA2 0.033 3.996 3.960 0.006 0.000 0.067 149 G HA3 0.033 3.996 3.960 0.006 0.000 0.067 149 G C -0.757 174.238 174.900 0.158 0.000 1.023 149 G CA 0.317 45.457 45.100 0.066 0.000 1.131 149 G HN -0.054 nan 8.290 nan 0.000 0.436 150 D N 1.521 122.024 120.400 0.171 0.000 2.339 150 D HA 0.249 4.892 4.640 0.006 0.000 0.217 150 D C 0.475 177.005 176.300 0.384 0.000 1.050 150 D CA 0.807 54.944 54.000 0.227 0.000 0.856 150 D CB 0.576 41.454 40.800 0.130 0.000 0.922 150 D HN 0.254 nan 8.370 nan 0.000 0.518 151 K N -0.000 120.607 120.400 0.345 0.000 2.469 151 K HA 0.373 4.696 4.320 0.006 0.000 0.254 151 K C -0.733 175.798 176.600 -0.114 0.000 0.939 151 K CA -0.845 55.544 56.287 0.170 0.000 0.812 151 K CB 3.328 35.887 32.500 0.099 0.000 1.301 151 K HN -0.297 nan 8.250 nan 0.000 0.433 152 V N 2.750 122.251 119.914 -0.689 0.000 2.557 152 V HA -0.008 4.116 4.120 0.006 0.000 0.301 152 V C 0.612 176.585 176.094 -0.201 0.000 1.026 152 V CA 0.500 62.302 62.300 -0.830 0.000 1.137 152 V CB 0.112 31.407 31.823 -0.879 0.000 0.917 152 V HN 0.990 nan 8.190 nan 0.000 0.484 153 T N 1.795 116.329 114.554 -0.033 0.000 2.773 153 T HA 0.448 4.801 4.350 0.006 0.000 0.278 153 T C 0.710 175.541 174.700 0.218 0.000 1.011 153 T CA -0.043 62.112 62.100 0.092 0.000 1.014 153 T CB 1.077 69.979 68.868 0.057 0.000 1.293 153 T HN 0.557 nan 8.240 nan 0.000 0.554 154 Y N 0.851 121.249 120.300 0.164 0.000 2.274 154 Y HA 0.008 4.561 4.550 0.004 0.000 0.290 154 Y C 2.197 178.267 175.900 0.284 0.000 1.145 154 Y CA 1.199 59.409 58.100 0.184 0.000 1.203 154 Y CB -1.503 36.960 38.460 0.006 0.000 0.984 154 Y HN 0.378 nan 8.280 nan 0.000 0.533 155 V N -1.053 118.556 119.914 -0.509 0.000 2.594 155 V HA -0.240 3.884 4.120 0.006 0.000 0.253 155 V C 1.690 177.761 176.094 -0.039 0.000 1.069 155 V CA 2.105 64.195 62.300 -0.350 0.000 1.082 155 V CB -0.664 30.942 31.823 -0.362 0.000 0.680 155 V HN 0.390 nan 8.190 nan 0.000 0.469 156 D N 0.319 120.796 120.400 0.128 0.000 2.178 156 D HA -0.112 4.531 4.640 0.006 0.000 0.201 156 D C 1.924 178.187 176.300 -0.061 0.000 0.980 156 D CA 1.542 55.680 54.000 0.229 0.000 0.842 156 D CB -0.261 40.753 40.800 0.357 0.000 0.948 156 D HN 0.569 nan 8.370 nan 0.000 0.472 157 F N 1.153 121.089 119.950 -0.022 0.000 2.075 157 F HA -0.130 4.401 4.527 0.005 0.000 0.297 157 F C 2.492 178.262 175.800 -0.050 0.000 1.113 157 F CA 0.814 58.770 58.000 -0.072 0.000 1.218 157 F CB -0.721 38.322 39.000 0.072 0.000 0.984 157 F HN -0.097 nan 8.300 nan 0.000 0.472 158 L N -0.527 120.792 121.223 0.160 0.000 2.046 158 L HA -0.169 4.174 4.340 0.006 0.000 0.208 158 L C 2.683 179.507 176.870 -0.076 0.000 1.077 158 L CA 1.158 56.033 54.840 0.059 0.000 0.747 158 L CB -1.346 40.742 42.059 0.047 0.000 0.896 158 L HN 0.125 nan 8.230 nan 0.000 0.432 159 A N -0.308 122.402 122.820 -0.184 0.000 1.877 159 A HA -0.276 4.047 4.320 0.006 0.000 0.216 159 A C 2.269 179.766 177.584 -0.144 0.000 1.186 159 A CA 1.706 53.492 52.037 -0.419 0.000 0.620 159 A CB -0.976 17.479 19.000 -0.909 0.000 0.822 159 A HN 0.465 nan 8.150 nan 0.000 0.443 160 Y N 1.204 121.463 120.300 -0.068 0.000 2.030 160 Y HA -0.316 4.237 4.550 0.005 0.000 0.274 160 Y C 2.102 177.981 175.900 -0.035 0.000 1.153 160 Y CA 2.389 60.435 58.100 -0.090 0.000 1.115 160 Y CB -0.839 37.085 38.460 -0.893 0.000 0.969 160 Y HN 0.454 nan 8.280 nan 0.000 0.488 161 D N -0.040 120.210 120.400 -0.250 0.000 2.127 161 D HA -0.243 4.400 4.640 0.006 0.000 0.190 161 D C 2.079 178.294 176.300 -0.141 0.000 1.000 161 D CA 2.022 55.926 54.000 -0.160 0.000 0.839 161 D CB -0.552 40.309 40.800 0.101 0.000 0.955 161 D HN 0.383 nan 8.370 nan 0.000 0.446 162 I N -0.100 120.419 120.570 -0.084 0.000 2.315 162 I HA -0.085 4.088 4.170 0.006 0.000 0.248 162 I C 2.067 178.213 176.117 0.049 0.000 1.117 162 I CA 0.906 62.214 61.300 0.014 0.000 1.404 162 I CB -0.432 37.580 38.000 0.019 0.000 1.071 162 I HN 0.141 nan 8.210 nan 0.000 0.419 163 L N -0.076 121.075 121.223 -0.120 0.000 2.093 163 L HA -0.183 4.161 4.340 0.006 0.000 0.208 163 L C 2.186 179.095 176.870 0.066 0.000 1.085 163 L CA 1.778 56.590 54.840 -0.047 0.000 0.755 163 L CB -0.744 41.251 42.059 -0.106 0.000 0.904 163 L HN 0.241 nan 8.230 nan 0.000 0.435 164 D N -0.511 119.834 120.400 -0.092 0.000 2.144 164 D HA -0.219 4.425 4.640 0.006 0.000 0.199 164 D C 2.179 178.531 176.300 0.087 0.000 0.984 164 D CA 1.277 55.256 54.000 -0.036 0.000 0.834 164 D CB 0.122 40.688 40.800 -0.391 0.000 0.955 164 D HN 0.324 nan 8.370 nan 0.000 0.465 165 Q N -1.310 118.525 119.800 0.059 0.000 2.119 165 Q HA -0.147 4.196 4.340 0.006 0.000 0.201 165 Q C 1.883 177.989 176.000 0.177 0.000 0.972 165 Q CA 1.004 56.873 55.803 0.110 0.000 0.847 165 Q CB -0.195 28.560 28.738 0.028 0.000 0.903 165 Q HN 0.471 nan 8.270 nan 0.000 0.433 166 Y N -0.077 120.308 120.300 0.142 0.000 2.145 166 Y HA -0.252 4.301 4.550 0.006 0.000 0.286 166 Y C 2.298 178.367 175.900 0.282 0.000 1.145 166 Y CA 1.751 59.965 58.100 0.189 0.000 1.148 166 Y CB -0.301 38.235 38.460 0.128 0.000 0.981 166 Y HN 0.296 nan 8.280 nan 0.000 0.507 167 H N -0.626 118.606 119.070 0.271 0.000 2.387 167 H HA -0.193 4.367 4.556 0.006 0.000 0.299 167 H C 2.083 177.531 175.328 0.200 0.000 1.099 167 H CA 1.525 57.701 56.048 0.214 0.000 1.315 167 H CB -0.136 29.725 29.762 0.165 0.000 1.380 167 H HN 0.304 nan 8.280 nan 0.000 0.513 168 I N -0.292 120.438 120.570 0.266 0.000 2.353 168 I HA -0.237 3.936 4.170 0.006 0.000 0.248 168 I C 2.023 178.318 176.117 0.296 0.000 1.119 168 I CA 0.685 62.115 61.300 0.218 0.000 1.417 168 I CB -0.121 38.040 38.000 0.268 0.000 1.078 168 I HN 0.245 nan 8.210 nan 0.000 0.421 169 F N 1.034 121.022 119.950 0.063 0.000 2.367 169 F HA -0.022 4.509 4.527 0.006 0.000 0.298 169 F C 1.030 176.783 175.800 -0.080 0.000 1.094 169 F CA 0.861 58.705 58.000 -0.260 0.000 1.409 169 F CB 0.430 39.041 39.000 -0.647 0.000 1.064 169 F HN -0.113 nan 8.300 nan 0.000 0.528 170 E N -0.234 120.084 120.200 0.198 0.000 2.923 170 E HA 0.266 4.619 4.350 0.006 0.000 0.266 170 E C -2.070 174.683 176.600 0.254 0.000 1.157 170 E CA -2.727 53.785 56.400 0.187 0.000 0.795 170 E CB 0.899 30.777 29.700 0.296 0.000 1.454 170 E HN -0.033 nan 8.360 nan 0.000 0.386 171 P HA -0.170 nan 4.420 nan 0.000 0.217 171 P C 0.303 177.774 177.300 0.286 0.000 1.151 171 P CA 1.468 64.640 63.100 0.120 0.000 0.849 171 P CB 0.347 32.068 31.700 0.034 0.000 0.787 172 K N -1.061 119.464 120.400 0.207 0.000 2.410 172 K HA 0.066 4.389 4.320 0.006 0.000 0.200 172 K C 1.480 178.183 176.600 0.173 0.000 1.023 172 K CA 0.208 56.606 56.287 0.186 0.000 1.149 172 K CB -0.530 32.031 32.500 0.101 0.000 0.859 172 K HN 0.311 nan 8.250 nan 0.000 0.514 173 C N -0.353 119.088 119.300 0.235 0.000 2.466 173 C HA 0.102 4.565 4.460 0.006 0.000 0.283 173 C C 1.295 176.392 174.990 0.178 0.000 1.472 173 C CA -0.097 59.046 59.018 0.208 0.000 1.765 173 C CB -0.738 27.159 27.740 0.262 0.000 1.724 173 C HN 0.215 nan 8.230 nan 0.000 0.560 174 L N 0.487 121.735 121.223 0.042 0.000 2.766 174 L HA 0.265 4.608 4.340 0.006 0.000 0.242 174 L C 1.663 178.536 176.870 0.004 0.000 1.136 174 L CA 0.787 55.651 54.840 0.039 0.000 0.933 174 L CB -0.705 41.216 42.059 -0.231 0.000 1.241 174 L HN 0.140 nan 8.230 nan 0.000 0.522 175 D N 1.050 121.444 120.400 -0.011 0.000 2.133 175 D HA -0.160 4.484 4.640 0.006 0.000 0.195 175 D C 2.034 178.236 176.300 -0.164 0.000 0.997 175 D CA 1.639 55.615 54.000 -0.041 0.000 0.840 175 D CB 0.277 41.070 40.800 -0.011 0.000 0.947 175 D HN 0.276 nan 8.370 nan 0.000 0.452 176 A N -0.854 121.740 122.820 -0.376 0.000 2.238 176 A HA 0.089 4.412 4.320 0.006 0.000 0.208 176 A C 0.049 177.083 177.584 -0.917 0.000 1.177 176 A CA 0.063 51.691 52.037 -0.682 0.000 0.804 176 A CB -0.205 18.265 19.000 -0.884 0.000 0.823 176 A HN 0.111 nan 8.150 nan 0.000 0.482 177 F N -1.311 118.636 119.950 -0.005 0.000 2.660 177 F HA 0.358 4.889 4.527 0.007 0.000 0.352 177 F C -2.219 173.578 175.800 -0.005 0.000 1.257 177 F CA -2.291 55.707 58.000 -0.004 0.000 1.200 177 F CB 1.203 40.205 39.000 0.002 0.000 1.473 177 F HN -0.032 nan 8.300 nan 0.000 0.561 178 P HA -0.182 nan 4.420 nan 0.000 0.219 178 P C 1.542 178.886 177.300 0.074 0.000 1.146 178 P CA 1.332 64.469 63.100 0.061 0.000 0.808 178 P CB 0.204 31.917 31.700 0.022 0.000 0.779 179 N N -0.032 118.716 118.700 0.081 0.000 2.309 179 N HA -0.128 4.616 4.740 0.006 0.000 0.182 179 N C 1.477 177.034 175.510 0.077 0.000 1.018 179 N CA 1.316 54.390 53.050 0.040 0.000 0.876 179 N CB -1.277 37.207 38.487 -0.005 0.000 0.972 179 N HN 0.223 nan 8.380 nan 0.000 0.434 180 L N 0.057 121.358 121.223 0.129 0.000 2.095 180 L HA 0.032 4.375 4.340 0.006 0.000 0.204 180 L C 2.549 179.545 176.870 0.211 0.000 1.080 180 L CA 0.889 55.832 54.840 0.172 0.000 0.759 180 L CB -0.363 41.783 42.059 0.144 0.000 0.914 180 L HN 0.073 nan 8.230 nan 0.000 0.439 181 K N 0.357 120.839 120.400 0.137 0.000 2.009 181 K HA -0.195 4.128 4.320 0.006 0.000 0.210 181 K C 1.724 178.403 176.600 0.131 0.000 1.049 181 K CA 1.838 58.196 56.287 0.119 0.000 0.929 181 K CB -0.240 32.311 32.500 0.084 0.000 0.714 181 K HN 0.249 nan 8.250 nan 0.000 0.440 182 D N 0.255 120.713 120.400 0.097 0.000 2.221 182 D HA -0.182 4.461 4.640 0.006 0.000 0.204 182 D C 1.620 177.959 176.300 0.065 0.000 0.982 182 D CA 0.901 54.934 54.000 0.056 0.000 0.857 182 D CB -0.237 40.572 40.800 0.015 0.000 0.934 182 D HN 0.179 nan 8.370 nan 0.000 0.475 183 F N 1.242 121.187 119.950 -0.009 0.000 2.146 183 F HA -0.060 4.471 4.527 0.006 0.000 0.298 183 F C 2.005 177.893 175.800 0.148 0.000 1.096 183 F CA 0.912 58.908 58.000 -0.006 0.000 1.275 183 F CB -0.261 38.746 39.000 0.012 0.000 1.008 183 F HN -0.145 nan 8.300 nan 0.000 0.480 184 L N 0.320 121.622 121.223 0.132 0.000 2.046 184 L HA -0.176 4.168 4.340 0.006 0.000 0.208 184 L C 2.871 179.777 176.870 0.060 0.000 1.077 184 L CA 1.180 56.112 54.840 0.153 0.000 0.747 184 L CB -1.291 40.994 42.059 0.377 0.000 0.896 184 L HN 0.303 nan 8.230 nan 0.000 0.432 185 A N 0.107 122.962 122.820 0.058 0.000 1.873 185 A HA -0.231 4.092 4.320 0.006 0.000 0.215 185 A C 2.452 180.013 177.584 -0.039 0.000 1.186 185 A CA 1.652 53.706 52.037 0.028 0.000 0.616 185 A CB -0.570 18.454 19.000 0.040 0.000 0.823 185 A HN 0.340 nan 8.150 nan 0.000 0.442 186 R N -1.634 118.814 120.500 -0.086 0.000 2.091 186 R HA -0.178 4.165 4.340 0.006 0.000 0.238 186 R C 1.970 178.261 176.300 -0.014 0.000 1.136 186 R CA 1.907 57.955 56.100 -0.086 0.000 0.959 186 R CB -0.494 29.670 30.300 -0.227 0.000 0.856 186 R HN 0.477 nan 8.270 nan 0.000 0.437 187 F N 1.817 121.601 119.950 -0.276 0.000 2.095 187 F HA -0.194 4.337 4.527 0.006 0.000 0.298 187 F C 2.037 177.621 175.800 -0.360 0.000 1.104 187 F CA 2.023 59.817 58.000 -0.344 0.000 1.232 187 F CB -0.208 38.342 39.000 -0.749 0.000 0.987 187 F HN 0.110 nan 8.300 nan 0.000 0.475 188 E N -0.595 119.440 120.200 -0.274 0.000 2.204 188 E HA -0.123 4.230 4.350 0.006 0.000 0.195 188 E C 2.281 178.765 176.600 -0.194 0.000 0.990 188 E CA 0.831 57.084 56.400 -0.245 0.000 0.821 188 E CB -0.531 29.125 29.700 -0.073 0.000 0.750 188 E HN 0.546 nan 8.360 nan 0.000 0.477 189 G N 0.311 109.024 108.800 -0.144 0.000 2.712 189 G HA2 0.007 3.971 3.960 0.006 0.000 0.212 189 G HA3 0.007 3.971 3.960 0.006 0.000 0.212 189 G C 0.552 175.393 174.900 -0.099 0.000 1.142 189 G CA -0.285 44.761 45.100 -0.090 0.000 0.789 189 G HN 0.030 nan 8.290 nan 0.000 0.535 190 L N 0.683 121.803 121.223 -0.172 0.000 2.559 190 L HA 0.054 4.397 4.340 0.006 0.000 0.282 190 L C 1.929 178.742 176.870 -0.094 0.000 1.232 190 L CA -0.454 54.309 54.840 -0.128 0.000 0.885 190 L CB 0.589 42.506 42.059 -0.236 0.000 1.131 190 L HN 0.121 nan 8.230 nan 0.000 0.498 191 K N 3.435 123.806 120.400 -0.049 0.000 1.988 191 K HA -0.258 4.066 4.320 0.006 0.000 0.221 191 K C 1.708 178.276 176.600 -0.052 0.000 1.053 191 K CA 2.183 58.440 56.287 -0.051 0.000 0.959 191 K CB -0.033 32.435 32.500 -0.053 0.000 0.728 191 K HN 0.387 nan 8.250 nan 0.000 0.447 192 K N -0.048 120.318 120.400 -0.058 0.000 2.209 192 K HA -0.028 4.296 4.320 0.006 0.000 0.204 192 K C 1.875 178.481 176.600 0.010 0.000 1.048 192 K CA 1.085 57.352 56.287 -0.033 0.000 0.940 192 K CB -0.104 32.344 32.500 -0.086 0.000 0.729 192 K HN 0.217 nan 8.250 nan 0.000 0.451 193 I N 0.043 120.589 120.570 -0.040 0.000 2.202 193 I HA -0.200 3.973 4.170 0.006 0.000 0.242 193 I C 2.232 178.298 176.117 -0.085 0.000 1.091 193 I CA 1.173 62.416 61.300 -0.094 0.000 1.368 193 I CB -1.417 36.326 38.000 -0.429 0.000 1.058 193 I HN 0.100 nan 8.210 nan 0.000 0.410 194 S N 0.699 116.330 115.700 -0.115 0.000 2.368 194 S HA -0.276 4.197 4.470 0.006 0.000 0.226 194 S C 2.243 176.796 174.600 -0.080 0.000 1.044 194 S CA 1.999 60.138 58.200 -0.101 0.000 1.062 194 S CB -0.330 62.824 63.200 -0.077 0.000 0.931 194 S HN 0.521 nan 8.310 nan 0.000 0.440 195 A N 0.404 123.203 122.820 -0.034 0.000 1.859 195 A HA -0.168 4.155 4.320 0.006 0.000 0.217 195 A C 2.074 179.684 177.584 0.045 0.000 1.198 195 A CA 2.117 54.156 52.037 0.003 0.000 0.629 195 A CB -1.466 17.544 19.000 0.017 0.000 0.830 195 A HN 0.756 nan 8.150 nan 0.000 0.446 196 Y N -0.080 120.184 120.300 -0.059 0.000 2.224 196 Y HA -0.155 4.399 4.550 0.006 0.000 0.289 196 Y C 2.303 178.139 175.900 -0.105 0.000 1.146 196 Y CA 1.792 59.877 58.100 -0.024 0.000 1.182 196 Y CB -0.477 37.995 38.460 0.020 0.000 0.983 196 Y HN 0.312 nan 8.280 nan 0.000 0.524 197 M N -0.125 119.262 119.600 -0.356 0.000 2.267 197 M HA -0.247 4.237 4.480 0.006 0.000 0.263 197 M C 1.408 177.408 176.300 -0.500 0.000 1.063 197 M CA 1.926 56.717 55.300 -0.848 0.000 1.090 197 M CB -0.101 32.137 32.600 -0.603 0.000 1.392 197 M HN 0.151 nan 8.290 nan 0.000 0.422 198 K N -0.658 119.614 120.400 -0.213 0.000 2.374 198 K HA 0.088 4.412 4.320 0.006 0.000 0.196 198 K C 0.754 177.336 176.600 -0.031 0.000 1.023 198 K CA -0.062 56.170 56.287 -0.091 0.000 1.103 198 K CB 0.187 32.656 32.500 -0.052 0.000 0.848 198 K HN 0.221 nan 8.250 nan 0.000 0.528 199 S N 0.329 116.011 115.700 -0.031 0.000 2.614 199 S HA 0.025 4.498 4.470 0.006 0.000 0.265 199 S C 1.392 176.021 174.600 0.048 0.000 1.303 199 S CA -0.230 57.990 58.200 0.033 0.000 1.000 199 S CB 1.437 64.702 63.200 0.108 0.000 0.935 199 S HN 0.230 nan 8.310 nan 0.000 0.551 200 S N 1.870 117.608 115.700 0.063 0.000 2.447 200 S HA -0.044 4.429 4.470 0.006 0.000 0.233 200 S C 1.528 176.177 174.600 0.082 0.000 1.006 200 S CA 0.365 58.601 58.200 0.060 0.000 0.957 200 S CB -0.474 62.754 63.200 0.048 0.000 0.773 200 S HN 0.817 nan 8.310 nan 0.000 0.507 201 R N -0.626 119.952 120.500 0.130 0.000 2.276 201 R HA 0.217 4.560 4.340 0.006 0.000 0.196 201 R C 0.065 176.445 176.300 0.134 0.000 0.961 201 R CA -0.110 56.110 56.100 0.201 0.000 1.024 201 R CB -0.227 30.314 30.300 0.402 0.000 0.940 201 R HN 0.424 nan 8.270 nan 0.000 0.480 202 Y N 1.599 121.748 120.300 -0.251 0.000 2.683 202 Y HA 0.069 4.622 4.550 0.005 0.000 0.340 202 Y C -0.206 175.640 175.900 -0.091 0.000 1.245 202 Y CA -0.495 57.350 58.100 -0.424 0.000 1.485 202 Y CB 0.483 38.715 38.460 -0.381 0.000 1.328 202 Y HN -0.076 nan 8.280 nan 0.000 0.603 203 L N 5.267 126.209 121.223 -0.468 0.000 2.549 203 L HA 0.265 4.609 4.340 0.006 0.000 0.260 203 L C -0.002 176.576 176.870 -0.486 0.000 1.109 203 L CA 0.358 54.990 54.840 -0.347 0.000 0.900 203 L CB 0.886 42.911 42.059 -0.055 0.000 1.119 203 L HN 0.719 nan 8.230 nan 0.000 0.471 204 S N 0.856 116.104 115.700 -0.752 0.000 2.406 204 S HA 0.218 4.691 4.470 0.006 0.000 0.224 204 S C 0.708 175.085 174.600 -0.372 0.000 1.030 204 S CA 1.142 58.980 58.200 -0.604 0.000 0.958 204 S CB 0.093 63.008 63.200 -0.474 0.000 0.811 204 S HN 0.786 nan 8.310 nan 0.000 0.489 205 T N 0.595 114.974 114.554 -0.291 0.000 2.883 205 T HA 0.590 4.943 4.350 0.006 0.000 0.301 205 T C -3.227 171.361 174.700 -0.186 0.000 1.158 205 T CA -1.735 60.220 62.100 -0.242 0.000 1.007 205 T CB 1.384 70.120 68.868 -0.221 0.000 1.186 205 T HN -0.072 nan 8.240 nan 0.000 0.499 206 P HA 0.369 nan 4.420 nan 0.000 0.271 206 P C 0.565 177.716 177.300 -0.247 0.000 1.218 206 P CA -0.505 62.456 63.100 -0.232 0.000 0.780 206 P CB 1.031 32.619 31.700 -0.187 0.000 0.901 207 I N 0.336 120.682 120.570 -0.374 0.000 2.235 207 I HA -0.111 4.062 4.170 0.006 0.000 0.241 207 I C 0.929 176.759 176.117 -0.479 0.000 1.085 207 I CA 1.329 62.331 61.300 -0.496 0.000 1.378 207 I CB -0.168 37.431 38.000 -0.669 0.000 1.076 207 I HN 0.192 nan 8.210 nan 0.000 0.415 208 F N 0.049 119.945 119.950 -0.090 0.000 2.525 208 F HA 0.295 4.826 4.527 0.005 0.000 0.346 208 F C 1.053 176.780 175.800 -0.121 0.000 1.072 208 F CA -1.134 56.859 58.000 -0.011 0.000 1.033 208 F CB 0.428 39.432 39.000 0.006 0.000 1.324 208 F HN -0.142 nan 8.300 nan 0.000 0.491 209 S N -0.028 115.730 115.700 0.097 0.000 2.589 209 S HA 0.121 4.594 4.470 0.006 0.000 0.265 209 S C 0.524 174.994 174.600 -0.217 0.000 1.342 209 S CA -0.625 57.496 58.200 -0.132 0.000 1.005 209 S CB 0.438 63.501 63.200 -0.228 0.000 0.909 209 S HN 0.636 nan 8.310 nan 0.000 0.555 210 K N 0.046 120.342 120.400 -0.174 0.000 2.574 210 K HA 0.033 4.357 4.320 0.006 0.000 0.193 210 K C 1.038 177.561 176.600 -0.129 0.000 1.035 210 K CA 0.133 56.364 56.287 -0.093 0.000 0.982 210 K CB -0.414 32.117 32.500 0.051 0.000 0.795 210 K HN 0.412 nan 8.250 nan 0.000 0.491 211 L N 0.611 121.577 121.223 -0.427 0.000 2.446 211 L HA 0.156 4.500 4.340 0.006 0.000 0.219 211 L C 0.677 177.133 176.870 -0.690 0.000 1.116 211 L CA 0.465 54.904 54.840 -0.670 0.000 0.844 211 L CB -0.364 41.248 42.059 -0.746 0.000 0.970 211 L HN -0.022 nan 8.230 nan 0.000 0.457 212 A N -0.971 121.317 122.820 -0.887 0.000 2.366 212 A HA 0.241 4.565 4.320 0.006 0.000 0.249 212 A C 0.936 178.204 177.584 -0.527 0.000 1.084 212 A CA -0.284 51.145 52.037 -1.013 0.000 0.794 212 A CB 0.305 18.708 19.000 -0.995 0.000 1.034 212 A HN 0.344 nan 8.150 nan 0.000 0.491 213 Q N -0.900 118.614 119.800 -0.476 0.000 2.354 213 Q HA 0.022 4.365 4.340 0.006 0.000 0.203 213 Q C -0.589 175.105 176.000 -0.509 0.000 0.933 213 Q CA 0.658 56.194 55.803 -0.446 0.000 0.901 213 Q CB 0.224 28.650 28.738 -0.520 0.000 1.007 213 Q HN 0.714 nan 8.270 nan 0.000 0.495 214 W N -0.049 120.889 121.300 -0.603 0.000 2.781 214 W HA 0.386 5.049 4.660 0.006 0.000 0.333 214 W C -0.124 176.375 176.519 -0.034 0.000 1.047 214 W CA -0.578 56.553 57.345 -0.357 0.000 1.236 214 W CB 1.343 30.612 29.460 -0.319 0.000 1.394 214 W HN -0.099 nan 8.180 nan 0.000 0.466 215 S N 3.753 118.817 115.700 -1.060 0.000 3.706 215 S HA -0.293 4.180 4.470 0.006 0.000 0.363 215 S C 0.782 175.153 174.600 -0.382 0.000 0.999 215 S CA 1.476 59.133 58.200 -0.905 0.000 1.143 215 S CB -1.287 61.166 63.200 -1.246 0.000 0.902 215 S HN 0.743 nan 8.310 nan 0.000 0.476 216 N N -0.298 118.215 118.700 -0.312 0.000 2.325 216 N HA 0.161 4.905 4.740 0.006 0.000 0.182 216 N C 0.318 175.723 175.510 -0.175 0.000 1.088 216 N CA 0.049 52.969 53.050 -0.218 0.000 0.879 216 N CB 0.175 38.523 38.487 -0.231 0.000 0.983 216 N HN 0.463 nan 8.380 nan 0.000 0.471 217 K N 0.000 120.283 120.400 -0.195 0.000 2.780 217 K HA 0.000 4.323 4.320 0.006 0.000 0.191 217 K CA 0.000 56.198 56.287 -0.149 0.000 0.838 217 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543