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 3p14_1_B DATA FIRST_RESID 3 DATA SEQUENCE MKSQFERAKI EYGQWGIDVE EALERLKQVP ISIHCWQGDD VGGFELXXXX DATA SEQUENCE XXXXXXXXGD YPGKATTPEE LRMDLEKALS LIPGKHRVNL HAIYAETDGK DATA SEQUENCE VVERDQLEPR HFEKWVRWAK RHGLGLDFNP TLFSHEKAKD GLTLAHPDQA DATA SEQUENCE IRQFWIDHCI ASRKIGEYFG KELETPCLTN IWIPDGYKDT PSDRLTPRKR DATA SEQUENCE LKESLDQIFA AEINEAYNLD AVESKLFGIG SESYVVGSHE FYLSYALKND DATA SEQUENCE KLCLLDTGHY HPTETVSNKI SAMLLFHDKL ALHVSRPVRW DSDHVVTFDD DATA SEQUENCE ELREIALEIV RNDALDRVLI GLDFFDASIN RIAAWTIGTR NVIKALLFAM DATA SEQUENCE LIPHKQLKEW QETGDYTRRL AVLEEFKTYP LGAIWNEYCE RMNVPIKEEW DATA SEQUENCE LKEIAIYEKE VLLQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.351 176.300 0.085 0.000 1.140 3 M CA 0.000 55.333 55.300 0.054 0.000 0.988 3 M CB 0.000 32.624 32.600 0.040 0.000 1.302 4 K N 0.220 120.670 120.400 0.083 0.000 2.366 4 K HA 0.109 4.428 4.320 -0.002 0.000 0.198 4 K C 1.393 178.103 176.600 0.183 0.000 1.044 4 K CA 1.694 58.058 56.287 0.128 0.000 0.973 4 K CB -0.256 32.294 32.500 0.083 0.000 0.767 4 K HN 0.476 nan 8.250 nan 0.000 0.475 5 S N 0.553 116.325 115.700 0.120 0.000 2.524 5 S HA 0.006 4.475 4.470 -0.002 0.000 0.216 5 S C 1.912 176.564 174.600 0.086 0.000 0.987 5 S CA -0.120 58.139 58.200 0.097 0.000 0.909 5 S CB 0.198 63.434 63.200 0.059 0.000 0.781 5 S HN 0.197 nan 8.310 nan 0.000 0.521 6 Q N 0.029 119.891 119.800 0.102 0.000 2.096 6 Q HA -0.127 4.212 4.340 -0.002 0.000 0.204 6 Q C 1.761 177.850 176.000 0.148 0.000 0.982 6 Q CA 1.835 57.701 55.803 0.104 0.000 0.850 6 Q CB -0.289 28.511 28.738 0.104 0.000 0.901 6 Q HN 0.738 nan 8.270 nan 0.000 0.422 7 F N 1.699 121.688 119.950 0.066 0.000 2.084 7 F HA -0.174 4.352 4.527 -0.002 0.000 0.296 7 F C 2.112 177.964 175.800 0.087 0.000 1.111 7 F CA 1.347 59.398 58.000 0.086 0.000 1.224 7 F CB -0.104 38.941 39.000 0.076 0.000 0.991 7 F HN -0.028 nan 8.300 nan 0.000 0.471 8 E N 0.383 120.551 120.200 -0.053 0.000 2.085 8 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 8 E C 2.367 178.875 176.600 -0.154 0.000 0.994 8 E CA 1.272 57.566 56.400 -0.177 0.000 0.801 8 E CB -0.458 29.252 29.700 0.016 0.000 0.743 8 E HN 0.348 nan 8.360 nan 0.000 0.453 9 R N 0.458 120.918 120.500 -0.066 0.000 2.115 9 R HA -0.049 4.291 4.340 -0.002 0.000 0.230 9 R C 2.155 178.411 176.300 -0.073 0.000 1.111 9 R CA 1.223 57.290 56.100 -0.056 0.000 0.976 9 R CB -0.262 30.021 30.300 -0.027 0.000 0.870 9 R HN 0.152 nan 8.270 nan 0.000 0.445 10 A N 0.378 123.160 122.820 -0.063 0.000 1.898 10 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 10 A C 1.972 179.576 177.584 0.034 0.000 1.181 10 A CA 1.454 53.487 52.037 -0.006 0.000 0.620 10 A CB -0.391 18.677 19.000 0.112 0.000 0.819 10 A HN 0.281 nan 8.150 nan 0.000 0.442 11 K N -0.479 119.826 120.400 -0.158 0.000 2.074 11 K HA -0.140 4.179 4.320 -0.002 0.000 0.209 11 K C 1.721 178.336 176.600 0.025 0.000 1.048 11 K CA 1.692 57.908 56.287 -0.118 0.000 0.926 11 K CB -0.325 31.937 32.500 -0.397 0.000 0.713 11 K HN 0.521 nan 8.250 nan 0.000 0.444 12 I N 0.874 121.429 120.570 -0.025 0.000 2.252 12 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 12 I C 2.198 178.334 176.117 0.032 0.000 1.102 12 I CA 1.297 62.598 61.300 0.002 0.000 1.385 12 I CB -0.127 37.856 38.000 -0.029 0.000 1.064 12 I HN 0.252 nan 8.210 nan 0.000 0.414 13 E N -0.050 120.132 120.200 -0.029 0.000 2.058 13 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 13 E C 2.213 178.892 176.600 0.132 0.000 0.997 13 E CA 1.759 58.103 56.400 -0.092 0.000 0.801 13 E CB -0.206 29.250 29.700 -0.407 0.000 0.746 13 E HN 0.510 nan 8.360 nan 0.000 0.450 14 Y N 0.115 120.580 120.300 0.275 0.000 2.242 14 Y HA -0.078 4.471 4.550 -0.001 0.000 0.291 14 Y C 2.540 178.643 175.900 0.337 0.000 1.137 14 Y CA 1.088 59.417 58.100 0.381 0.000 1.181 14 Y CB -0.802 37.810 38.460 0.253 0.000 0.989 14 Y HN 0.092 nan 8.280 nan 0.000 0.527 15 G N -0.362 108.636 108.800 0.330 0.000 2.440 15 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 15 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 15 G C 1.431 176.445 174.900 0.189 0.000 1.154 15 G CA 0.809 46.035 45.100 0.209 0.000 0.767 15 G HN 0.403 nan 8.290 nan 0.000 0.552 16 Q N -1.123 118.777 119.800 0.166 0.000 2.376 16 Q HA -0.164 4.175 4.340 -0.002 0.000 0.211 16 Q C 1.633 177.624 176.000 -0.014 0.000 0.986 16 Q CA 1.091 56.916 55.803 0.037 0.000 0.886 16 Q CB -0.157 28.553 28.738 -0.045 0.000 0.927 16 Q HN 0.806 nan 8.270 nan 0.000 0.457 17 W N -0.994 120.394 121.300 0.145 0.000 3.127 17 W HA 0.298 4.956 4.660 -0.002 0.000 0.344 17 W C 1.174 177.733 176.519 0.068 0.000 1.151 17 W CA 0.407 57.831 57.345 0.132 0.000 1.765 17 W CB 0.762 30.353 29.460 0.218 0.000 1.085 17 W HN 0.177 nan 8.180 nan 0.000 0.596 18 G N 0.868 109.806 108.800 0.230 0.000 2.179 18 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.260 18 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.260 18 G C 0.109 175.094 174.900 0.142 0.000 0.977 18 G CA -0.218 44.967 45.100 0.142 0.000 0.641 18 G HN 0.174 nan 8.290 nan 0.000 0.533 19 I N 1.577 122.273 120.570 0.211 0.000 2.396 19 I HA 0.250 4.419 4.170 -0.002 0.000 0.289 19 I C 0.000 176.196 176.117 0.132 0.000 1.056 19 I CA -0.394 60.997 61.300 0.152 0.000 1.365 19 I CB 1.008 39.126 38.000 0.197 0.000 1.407 19 I HN 0.022 nan 8.210 nan 0.000 0.509 20 D N 6.618 127.062 120.400 0.073 0.000 2.428 20 D HA 0.069 4.708 4.640 -0.002 0.000 0.221 20 D C 0.852 177.179 176.300 0.045 0.000 1.123 20 D CA -0.271 53.767 54.000 0.063 0.000 0.869 20 D CB 1.540 42.370 40.800 0.049 0.000 1.032 20 D HN 0.379 nan 8.370 nan 0.000 0.506 21 V N 3.775 123.722 119.914 0.054 0.000 2.515 21 V HA -0.114 4.005 4.120 -0.002 0.000 0.250 21 V C 1.533 177.681 176.094 0.090 0.000 1.058 21 V CA 1.375 63.699 62.300 0.040 0.000 1.064 21 V CB -0.145 31.699 31.823 0.035 0.000 0.675 21 V HN 0.375 nan 8.190 nan 0.000 0.461 22 E N 0.517 120.786 120.200 0.115 0.000 2.072 22 E HA -0.244 4.105 4.350 -0.002 0.000 0.191 22 E C 2.118 178.764 176.600 0.077 0.000 0.985 22 E CA 1.745 58.219 56.400 0.123 0.000 0.801 22 E CB -0.248 29.524 29.700 0.119 0.000 0.750 22 E HN 0.907 nan 8.360 nan 0.000 0.452 23 E N 0.865 121.097 120.200 0.054 0.000 2.058 23 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 23 E C 2.018 178.632 176.600 0.024 0.000 0.997 23 E CA 1.251 57.673 56.400 0.035 0.000 0.801 23 E CB -0.044 29.672 29.700 0.026 0.000 0.746 23 E HN 0.172 nan 8.360 nan 0.000 0.450 24 A N 1.114 123.941 122.820 0.011 0.000 1.877 24 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 24 A C 2.254 179.823 177.584 -0.025 0.000 1.186 24 A CA 1.529 53.554 52.037 -0.019 0.000 0.620 24 A CB -0.823 18.144 19.000 -0.056 0.000 0.822 24 A HN 0.340 nan 8.150 nan 0.000 0.443 25 L N -0.903 120.325 121.223 0.007 0.000 2.042 25 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 25 L C 2.653 179.580 176.870 0.094 0.000 1.076 25 L CA 1.766 56.623 54.840 0.028 0.000 0.749 25 L CB -0.623 41.534 42.059 0.162 0.000 0.893 25 L HN 0.413 nan 8.230 nan 0.000 0.432 26 E N 0.673 120.920 120.200 0.079 0.000 2.110 26 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 26 E C 2.197 178.825 176.600 0.046 0.000 0.988 26 E CA 1.214 57.655 56.400 0.068 0.000 0.804 26 E CB -0.028 29.703 29.700 0.052 0.000 0.745 26 E HN 0.119 nan 8.360 nan 0.000 0.458 27 R N -0.208 120.307 120.500 0.026 0.000 2.090 27 R HA 0.027 4.366 4.340 -0.002 0.000 0.228 27 R C 2.164 178.473 176.300 0.014 0.000 1.110 27 R CA 0.877 56.985 56.100 0.013 0.000 0.973 27 R CB -0.869 29.432 30.300 0.001 0.000 0.869 27 R HN 0.334 nan 8.270 nan 0.000 0.440 28 L N 1.299 122.519 121.223 -0.004 0.000 2.083 28 L HA -0.084 4.256 4.340 -0.002 0.000 0.209 28 L C 2.082 178.998 176.870 0.078 0.000 1.083 28 L CA 1.998 56.822 54.840 -0.028 0.000 0.752 28 L CB -0.561 41.367 42.059 -0.218 0.000 0.899 28 L HN 0.272 nan 8.230 nan 0.000 0.433 29 K N -1.288 119.204 120.400 0.154 0.000 2.280 29 K HA -0.173 4.146 4.320 -0.002 0.000 0.202 29 K C 1.543 178.179 176.600 0.059 0.000 1.047 29 K CA 1.093 57.496 56.287 0.192 0.000 0.942 29 K CB 0.014 32.627 32.500 0.188 0.000 0.739 29 K HN 0.407 nan 8.250 nan 0.000 0.457 30 Q N 0.409 120.232 119.800 0.037 0.000 2.432 30 Q HA 0.059 4.398 4.340 -0.002 0.000 0.205 30 Q C 0.201 176.199 176.000 -0.003 0.000 0.945 30 Q CA 0.331 56.135 55.803 0.002 0.000 0.924 30 Q CB 0.260 29.000 28.738 0.003 0.000 1.016 30 Q HN 0.088 nan 8.270 nan 0.000 0.503 31 V N 4.697 124.627 119.914 0.026 0.000 2.406 31 V HA 0.240 4.359 4.120 -0.002 0.000 0.272 31 V C -2.161 173.981 176.094 0.080 0.000 1.043 31 V CA -1.550 60.780 62.300 0.049 0.000 0.915 31 V CB 1.333 33.196 31.823 0.066 0.000 0.988 31 V HN 0.069 nan 8.190 nan 0.000 0.466 32 P HA 0.439 nan 4.420 nan 0.000 0.297 32 P C -1.038 176.417 177.300 0.258 0.000 1.319 32 P CA -0.425 62.774 63.100 0.165 0.000 0.810 32 P CB 1.369 33.100 31.700 0.052 0.000 0.947 33 I N 1.663 122.495 120.570 0.437 0.000 2.385 33 I HA 0.184 4.353 4.170 -0.002 0.000 0.294 33 I C 0.980 177.110 176.117 0.022 0.000 0.988 33 I CA -0.508 60.837 61.300 0.074 0.000 1.265 33 I CB 1.086 39.002 38.000 -0.140 0.000 1.388 33 I HN 0.303 nan 8.210 nan 0.000 0.480 34 S N 6.864 122.566 115.700 0.003 0.000 2.416 34 S HA 0.477 4.946 4.470 -0.002 0.000 0.287 34 S C -0.213 174.321 174.600 -0.109 0.000 1.139 34 S CA -0.480 57.705 58.200 -0.025 0.000 1.058 34 S CB -0.285 62.931 63.200 0.026 0.000 0.967 34 S HN 0.364 nan 8.310 nan 0.000 0.495 35 I N 7.057 127.524 120.570 -0.171 0.000 2.342 35 I HA 0.228 4.397 4.170 -0.002 0.000 0.291 35 I C 0.635 176.561 176.117 -0.319 0.000 1.010 35 I CA -0.727 60.415 61.300 -0.264 0.000 1.308 35 I CB 0.653 38.374 38.000 -0.465 0.000 1.400 35 I HN 0.682 nan 8.210 nan 0.000 0.488 36 H N 5.687 124.405 119.070 -0.587 0.000 2.683 36 H HA 0.068 4.623 4.556 -0.002 0.000 0.339 36 H C 1.043 175.986 175.328 -0.641 0.000 1.081 36 H CA -1.389 54.060 56.048 -0.999 0.000 1.432 36 H CB 0.606 29.218 29.762 -1.915 0.000 1.462 36 H HN 0.889 nan 8.280 nan 0.000 0.557 37 C N 2.115 121.074 119.300 -0.568 0.000 2.448 37 C HA -0.021 4.438 4.460 -0.002 0.000 0.280 37 C C 2.124 177.036 174.990 -0.129 0.000 1.398 37 C CA -0.067 58.794 59.018 -0.261 0.000 1.774 37 C CB -1.935 25.548 27.740 -0.429 0.000 1.888 37 C HN 0.950 nan 8.230 nan 0.000 0.519 38 W N 1.309 122.546 121.300 -0.106 0.000 2.678 38 W HA 0.205 4.864 4.660 -0.002 0.000 0.256 38 W C 2.156 178.656 176.519 -0.031 0.000 1.280 38 W CA 0.520 57.858 57.345 -0.012 0.000 1.345 38 W CB -1.018 28.503 29.460 0.102 0.000 1.118 38 W HN 0.249 nan 8.180 nan 0.000 0.629 39 Q N 2.103 121.684 119.800 -0.366 0.000 2.234 39 Q HA -0.064 4.275 4.340 -0.002 0.000 0.206 39 Q C 2.123 177.806 176.000 -0.529 0.000 0.980 39 Q CA 2.395 57.885 55.803 -0.522 0.000 0.869 39 Q CB -0.901 27.084 28.738 -1.254 0.000 0.912 39 Q HN 0.397 nan 8.270 nan 0.000 0.436 40 G N -0.173 108.406 108.800 -0.367 0.000 2.623 40 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.214 40 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.214 40 G C 0.322 175.260 174.900 0.063 0.000 1.138 40 G CA 0.671 45.648 45.100 -0.204 0.000 0.794 40 G HN 0.577 nan 8.290 nan 0.000 0.535 41 D N -0.770 119.722 120.400 0.153 0.000 2.760 41 D HA 0.098 4.737 4.640 -0.002 0.000 0.314 41 D C -0.355 176.041 176.300 0.160 0.000 1.464 41 D CA -0.462 53.658 54.000 0.201 0.000 0.797 41 D CB -0.493 40.498 40.800 0.320 0.000 1.149 41 D HN -0.015 nan 8.370 nan 0.000 0.455 42 D N 0.668 121.138 120.400 0.118 0.000 2.708 42 D HA -0.168 4.471 4.640 -0.002 0.000 0.236 42 D C 0.669 176.997 176.300 0.048 0.000 1.146 42 D CA 0.980 55.032 54.000 0.087 0.000 0.662 42 D CB -1.678 39.168 40.800 0.077 0.000 1.059 42 D HN 0.368 nan 8.370 nan 0.000 0.428 43 V N -2.749 117.248 119.914 0.137 0.000 5.117 43 V HA -0.289 3.830 4.120 -0.002 0.000 0.285 43 V C 2.190 178.299 176.094 0.025 0.000 0.490 43 V CA 1.613 63.970 62.300 0.095 0.000 0.728 43 V CB -2.068 29.597 31.823 -0.264 0.000 0.597 43 V HN 0.561 nan 8.190 nan 0.000 1.265 44 G N -0.303 108.526 108.800 0.047 0.000 2.454 44 G HA2 0.468 4.427 3.960 -0.002 0.000 0.214 44 G HA3 0.468 4.427 3.960 -0.002 0.000 0.214 44 G C 1.104 175.846 174.900 -0.265 0.000 1.217 44 G CA 1.146 46.216 45.100 -0.049 0.000 0.799 44 G HN 2.332 nan 8.290 nan 0.000 0.538 45 G N -1.671 106.732 108.800 -0.662 0.000 2.746 45 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.685 45 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.685 45 G C 0.003 174.521 174.900 -0.636 0.000 1.350 45 G CA -0.119 44.293 45.100 -1.147 0.000 0.837 45 G HN 0.592 nan 8.290 nan 0.000 0.564 46 F N 0.107 119.946 119.950 -0.184 0.000 2.698 46 F HA 0.352 4.878 4.527 -0.002 0.000 0.304 46 F C 1.224 176.998 175.800 -0.044 0.000 1.108 46 F CA -0.204 57.766 58.000 -0.051 0.000 1.263 46 F CB 0.804 39.816 39.000 0.020 0.000 1.013 46 F HN 0.530 nan 8.300 nan 0.000 0.532 47 E N 2.422 122.644 120.200 0.036 0.000 2.376 47 E HA 0.088 4.437 4.350 -0.002 0.000 0.266 47 E C 0.052 176.668 176.600 0.027 0.000 1.009 47 E CA -0.281 56.132 56.400 0.022 0.000 0.902 47 E CB 0.745 30.432 29.700 -0.022 0.000 0.972 47 E HN 0.128 nan 8.360 nan 0.000 0.439 62 D N -0.127 120.307 120.400 0.058 0.000 2.335 62 D HA 0.208 4.848 4.640 -0.002 0.000 0.236 62 D C -0.348 176.019 176.300 0.112 0.000 1.297 62 D CA 0.041 54.095 54.000 0.091 0.000 0.906 62 D CB 0.388 41.241 40.800 0.087 0.000 1.164 62 D HN 0.119 nan 8.370 nan 0.000 0.469 63 Y N 1.313 121.634 120.300 0.035 0.000 2.377 63 Y HA 0.208 4.757 4.550 -0.002 0.000 0.330 63 Y C -1.691 174.230 175.900 0.035 0.000 1.108 63 Y CA -1.447 56.673 58.100 0.034 0.000 1.308 63 Y CB 0.555 39.035 38.460 0.034 0.000 1.216 63 Y HN 0.180 nan 8.280 nan 0.000 0.518 64 P HA 0.219 nan 4.420 nan 0.000 0.275 64 P C 0.219 177.526 177.300 0.012 0.000 1.266 64 P CA 0.613 63.644 63.100 -0.114 0.000 0.793 64 P CB 0.796 32.376 31.700 -0.199 0.000 1.074 65 G N -0.835 107.985 108.800 0.034 0.000 2.143 65 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.249 65 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.249 65 G C 0.209 175.180 174.900 0.118 0.000 0.981 65 G CA 0.418 45.564 45.100 0.076 0.000 0.665 65 G HN 0.939 nan 8.290 nan 0.000 0.528 66 K N 0.444 120.914 120.400 0.117 0.000 2.380 66 K HA 0.597 4.916 4.320 -0.002 0.000 0.267 66 K C 0.714 177.394 176.600 0.133 0.000 0.990 66 K CA 0.134 56.497 56.287 0.126 0.000 0.946 66 K CB 0.712 33.281 32.500 0.116 0.000 0.937 66 K HN 0.945 nan 8.250 nan 0.000 0.491 67 A N 2.375 125.294 122.820 0.165 0.000 2.351 67 A HA 0.242 4.561 4.320 -0.002 0.000 0.257 67 A C 0.524 178.239 177.584 0.219 0.000 1.087 67 A CA -0.238 51.917 52.037 0.196 0.000 0.798 67 A CB 0.919 20.070 19.000 0.253 0.000 1.033 67 A HN 0.918 nan 8.150 nan 0.000 0.488 68 T N -0.657 114.015 114.554 0.197 0.000 3.010 68 T HA 0.198 4.547 4.350 -0.002 0.000 0.253 68 T C 0.508 175.295 174.700 0.147 0.000 0.939 68 T CA 1.007 63.209 62.100 0.171 0.000 0.910 68 T CB 0.036 68.960 68.868 0.093 0.000 1.226 68 T HN 1.100 nan 8.240 nan 0.000 0.508 69 T N -0.639 113.944 114.554 0.048 0.000 2.916 69 T HA 0.501 4.850 4.350 -0.002 0.000 0.292 69 T C -2.357 172.130 174.700 -0.355 0.000 1.055 69 T CA -1.862 60.098 62.100 -0.233 0.000 1.009 69 T CB 2.035 70.789 68.868 -0.191 0.000 1.118 69 T HN -0.309 nan 8.240 nan 0.000 0.497 70 P HA -0.205 nan 4.420 nan 0.000 0.216 70 P C 1.457 178.534 177.300 -0.372 0.000 1.157 70 P CA 1.500 64.259 63.100 -0.568 0.000 0.880 70 P CB 0.074 31.362 31.700 -0.686 0.000 0.791 71 E N 0.528 120.534 120.200 -0.322 0.000 2.106 71 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 71 E C 1.870 178.395 176.600 -0.125 0.000 0.984 71 E CA 1.069 57.325 56.400 -0.240 0.000 0.806 71 E CB -0.993 28.602 29.700 -0.175 0.000 0.750 71 E HN 0.401 nan 8.360 nan 0.000 0.458 72 E N 0.584 120.747 120.200 -0.061 0.000 2.110 72 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 72 E C 2.101 178.760 176.600 0.099 0.000 0.988 72 E CA 0.853 57.276 56.400 0.038 0.000 0.804 72 E CB -0.107 29.632 29.700 0.065 0.000 0.745 72 E HN 0.107 nan 8.360 nan 0.000 0.458 73 L N 0.920 122.212 121.223 0.115 0.000 2.179 73 L HA -0.048 4.291 4.340 -0.002 0.000 0.208 73 L C 2.007 178.917 176.870 0.067 0.000 1.096 73 L CA 1.447 56.423 54.840 0.226 0.000 0.779 73 L CB -0.033 42.297 42.059 0.453 0.000 0.922 73 L HN -0.121 nan 8.230 nan 0.000 0.443 74 R N -1.117 119.252 120.500 -0.218 0.000 2.115 74 R HA -0.079 4.260 4.340 -0.002 0.000 0.226 74 R C 2.220 178.423 176.300 -0.162 0.000 1.100 74 R CA 1.604 57.352 56.100 -0.587 0.000 0.980 74 R CB -0.307 29.258 30.300 -1.226 0.000 0.875 74 R HN 0.422 nan 8.270 nan 0.000 0.445 75 M N 0.688 120.281 119.600 -0.012 0.000 2.200 75 M HA -0.144 4.335 4.480 -0.002 0.000 0.265 75 M C 0.684 177.094 176.300 0.183 0.000 1.066 75 M CA 1.687 57.067 55.300 0.134 0.000 1.127 75 M CB 0.151 32.852 32.600 0.168 0.000 1.379 75 M HN -0.029 nan 8.290 nan 0.000 0.420 76 D N 0.549 121.078 120.400 0.216 0.000 2.149 76 D HA -0.092 4.548 4.640 -0.002 0.000 0.201 76 D C 2.018 178.432 176.300 0.189 0.000 0.972 76 D CA 1.163 55.333 54.000 0.283 0.000 0.835 76 D CB -0.315 40.737 40.800 0.419 0.000 0.966 76 D HN 0.370 nan 8.370 nan 0.000 0.476 77 L N 0.808 122.076 121.223 0.075 0.000 2.017 77 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 77 L C 2.333 179.169 176.870 -0.057 0.000 1.073 77 L CA 1.272 56.022 54.840 -0.150 0.000 0.745 77 L CB -0.308 41.752 42.059 0.001 0.000 0.894 77 L HN 0.003 nan 8.230 nan 0.000 0.432 78 E N -0.292 119.958 120.200 0.083 0.000 2.118 78 E HA -0.279 4.070 4.350 -0.002 0.000 0.195 78 E C 2.079 178.644 176.600 -0.059 0.000 0.992 78 E CA 1.130 57.533 56.400 0.004 0.000 0.804 78 E CB 0.046 29.795 29.700 0.082 0.000 0.741 78 E HN 0.170 nan 8.360 nan 0.000 0.458 79 K N 0.994 121.335 120.400 -0.099 0.000 2.002 79 K HA -0.116 4.203 4.320 -0.002 0.000 0.209 79 K C 1.886 178.408 176.600 -0.129 0.000 1.048 79 K CA 1.483 57.638 56.287 -0.220 0.000 0.930 79 K CB -0.527 31.584 32.500 -0.647 0.000 0.714 79 K HN 0.103 nan 8.250 nan 0.000 0.438 80 A N 0.542 123.314 122.820 -0.078 0.000 1.892 80 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 80 A C 2.245 179.765 177.584 -0.107 0.000 1.188 80 A CA 1.942 53.949 52.037 -0.051 0.000 0.631 80 A CB -0.861 18.104 19.000 -0.058 0.000 0.822 80 A HN 0.326 nan 8.150 nan 0.000 0.447 81 L N 0.425 121.565 121.223 -0.139 0.000 2.201 81 L HA -0.139 4.200 4.340 -0.002 0.000 0.212 81 L C 2.788 179.619 176.870 -0.066 0.000 1.105 81 L CA 1.387 56.161 54.840 -0.110 0.000 0.775 81 L CB -0.317 41.664 42.059 -0.130 0.000 0.913 81 L HN 0.595 nan 8.230 nan 0.000 0.440 82 S N -0.709 114.953 115.700 -0.063 0.000 2.515 82 S HA -0.011 4.458 4.470 -0.002 0.000 0.231 82 S C 1.578 176.159 174.600 -0.032 0.000 0.987 82 S CA 0.543 58.719 58.200 -0.039 0.000 0.936 82 S CB -0.181 63.003 63.200 -0.027 0.000 0.766 82 S HN 0.454 nan 8.310 nan 0.000 0.528 83 L N 0.082 121.281 121.223 -0.041 0.000 2.693 83 L HA 0.525 4.864 4.340 -0.002 0.000 0.235 83 L C -0.167 176.650 176.870 -0.088 0.000 1.127 83 L CA -0.013 54.806 54.840 -0.035 0.000 0.914 83 L CB 0.236 42.290 42.059 -0.008 0.000 1.193 83 L HN 0.259 nan 8.230 nan 0.000 0.502 84 I N 1.524 122.052 120.570 -0.070 0.000 2.404 84 I HA 0.299 4.468 4.170 -0.002 0.000 0.293 84 I C -2.165 173.966 176.117 0.023 0.000 0.992 84 I CA -2.030 59.246 61.300 -0.041 0.000 1.149 84 I CB 2.037 39.996 38.000 -0.069 0.000 1.315 84 I HN -0.213 nan 8.210 nan 0.000 0.446 85 P HA 0.319 nan 4.420 nan 0.000 0.275 85 P C 0.103 177.515 177.300 0.187 0.000 1.227 85 P CA 0.431 63.538 63.100 0.012 0.000 0.781 85 P CB 1.053 32.705 31.700 -0.081 0.000 0.906 86 G N 1.224 110.024 108.800 0.000 0.000 2.549 86 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.404 86 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.404 86 G C -1.459 173.233 174.900 -0.346 0.000 1.292 86 G CA -0.740 44.281 45.100 -0.132 0.000 0.935 86 G HN 0.707 nan 8.290 nan 0.000 0.512 87 K N 0.270 120.333 120.400 -0.562 0.000 2.292 87 K HA 0.746 5.065 4.320 -0.002 0.000 0.257 87 K C 0.052 176.246 176.600 -0.677 0.000 0.940 87 K CA -0.762 55.249 56.287 -0.461 0.000 0.811 87 K CB 0.893 33.251 32.500 -0.237 0.000 1.120 87 K HN 0.657 nan 8.250 nan 0.000 0.428 88 H N 1.665 120.688 119.070 -0.077 0.000 3.747 88 H HA 0.613 5.169 4.556 -0.001 0.000 0.343 88 H C -0.433 174.839 175.328 -0.093 0.000 1.692 88 H CA -0.807 55.195 56.048 -0.077 0.000 1.262 88 H CB 1.285 30.994 29.762 -0.087 0.000 1.557 88 H HN 0.398 nan 8.280 nan 0.000 0.722 89 R N -0.081 120.462 120.500 0.070 0.000 2.808 89 R HA 0.570 4.909 4.340 -0.002 0.000 0.272 89 R C -1.308 174.958 176.300 -0.057 0.000 0.995 89 R CA -0.882 55.212 56.100 -0.011 0.000 0.917 89 R CB 2.695 33.002 30.300 0.011 0.000 1.217 89 R HN 0.120 nan 8.270 nan 0.000 0.471 90 V N 1.767 121.647 119.914 -0.055 0.000 2.459 90 V HA 0.290 4.409 4.120 -0.002 0.000 0.295 90 V C -0.625 175.426 176.094 -0.072 0.000 1.029 90 V CA -0.830 61.418 62.300 -0.087 0.000 0.874 90 V CB 1.741 33.576 31.823 0.020 0.000 0.985 90 V HN 0.587 nan 8.190 nan 0.000 0.438 91 N N 4.813 123.447 118.700 -0.111 0.000 2.437 91 N HA 0.473 5.212 4.740 -0.002 0.000 0.259 91 N C -1.029 174.508 175.510 0.045 0.000 0.983 91 N CA -0.186 52.863 53.050 -0.002 0.000 0.937 91 N CB 0.809 39.282 38.487 -0.024 0.000 1.122 91 N HN 0.591 nan 8.380 nan 0.000 0.499 92 L N 2.288 123.596 121.223 0.141 0.000 2.331 92 L HA 0.385 4.724 4.340 -0.002 0.000 0.275 92 L C -0.008 176.965 176.870 0.172 0.000 1.022 92 L CA -0.916 54.001 54.840 0.129 0.000 0.812 92 L CB 1.287 43.445 42.059 0.165 0.000 1.257 92 L HN 0.524 nan 8.230 nan 0.000 0.435 93 H N 0.147 119.365 119.070 0.247 0.000 2.479 93 H HA 0.306 4.861 4.556 -0.001 0.000 0.335 93 H C 0.731 176.182 175.328 0.206 0.000 1.142 93 H CA 0.340 56.455 56.048 0.111 0.000 1.234 93 H CB 2.134 32.018 29.762 0.203 0.000 1.503 93 H HN 0.756 nan 8.280 nan 0.000 0.510 94 A N 4.242 127.049 122.820 -0.021 0.000 1.927 94 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 94 A C 2.120 180.007 177.584 0.504 0.000 1.185 94 A CA 2.063 54.324 52.037 0.375 0.000 0.639 94 A CB -1.133 18.072 19.000 0.342 0.000 0.820 94 A HN 0.845 nan 8.150 nan 0.000 0.451 95 I N -4.354 116.356 120.570 0.233 0.000 3.164 95 I HA -0.152 4.017 4.170 -0.002 0.000 0.278 95 I C 1.293 177.326 176.117 -0.140 0.000 1.320 95 I CA 1.230 62.525 61.300 -0.008 0.000 1.422 95 I CB -0.513 37.340 38.000 -0.244 0.000 1.066 95 I HN 0.304 nan 8.210 nan 0.000 0.503 96 Y N 2.111 122.541 120.300 0.216 0.000 2.461 96 Y HA 0.504 5.053 4.550 -0.001 0.000 0.277 96 Y C 1.797 177.996 175.900 0.499 0.000 1.182 96 Y CA -0.145 58.062 58.100 0.179 0.000 1.276 96 Y CB -0.301 38.286 38.460 0.211 0.000 1.087 96 Y HN 0.207 nan 8.280 nan 0.000 0.519 97 A N 0.961 123.977 122.820 0.327 0.000 2.561 97 A HA 0.012 4.331 4.320 -0.002 0.000 0.234 97 A C 0.196 177.845 177.584 0.108 0.000 1.055 97 A CA 0.038 51.955 52.037 -0.200 0.000 0.756 97 A CB 0.004 18.943 19.000 -0.101 0.000 0.986 97 A HN 0.483 nan 8.150 nan 0.000 0.505 98 E N 1.428 121.624 120.200 -0.006 0.000 2.101 98 E HA 0.318 4.667 4.350 -0.002 0.000 0.260 98 E C -0.382 176.270 176.600 0.086 0.000 0.897 98 E CA -0.342 56.099 56.400 0.069 0.000 0.744 98 E CB 1.002 30.706 29.700 0.007 0.000 1.140 98 E HN 0.727 nan 8.360 nan 0.000 0.419 99 T N -0.172 114.430 114.554 0.081 0.000 2.799 99 T HA 0.199 4.548 4.350 -0.002 0.000 0.286 99 T C 0.098 174.834 174.700 0.060 0.000 0.973 99 T CA -1.070 61.097 62.100 0.112 0.000 1.035 99 T CB 1.153 70.034 68.868 0.022 0.000 0.932 99 T HN 0.107 nan 8.240 nan 0.000 0.469 100 D N 2.753 123.189 120.400 0.060 0.000 2.416 100 D HA 0.286 4.925 4.640 -0.002 0.000 0.240 100 D C 1.659 177.969 176.300 0.016 0.000 1.250 100 D CA 1.080 55.093 54.000 0.020 0.000 0.967 100 D CB 0.172 40.980 40.800 0.014 0.000 1.059 100 D HN 1.046 nan 8.370 nan 0.000 0.512 101 G N 3.077 111.880 108.800 0.006 0.000 2.413 101 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.259 101 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.259 101 G C 0.683 175.589 174.900 0.011 0.000 1.003 101 G CA 0.673 45.776 45.100 0.004 0.000 0.629 101 G HN 0.475 nan 8.290 nan 0.000 0.548 102 K N 0.386 120.798 120.400 0.019 0.000 2.117 102 K HA 0.648 4.967 4.320 -0.002 0.000 0.240 102 K C 0.021 176.626 176.600 0.007 0.000 1.031 102 K CA -0.322 55.975 56.287 0.017 0.000 0.909 102 K CB 1.770 34.288 32.500 0.029 0.000 1.097 102 K HN 0.652 nan 8.250 nan 0.000 0.492 103 V N 0.786 120.702 119.914 0.002 0.000 2.347 103 V HA 0.311 4.430 4.120 -0.002 0.000 0.280 103 V C -1.008 175.079 176.094 -0.013 0.000 1.021 103 V CA -0.633 61.663 62.300 -0.008 0.000 0.847 103 V CB 1.131 32.949 31.823 -0.008 0.000 0.990 103 V HN 0.456 nan 8.190 nan 0.000 0.444 104 V N 6.762 126.652 119.914 -0.040 0.000 2.495 104 V HA 0.564 4.683 4.120 -0.002 0.000 0.298 104 V C 0.081 176.165 176.094 -0.018 0.000 1.031 104 V CA -0.803 61.466 62.300 -0.052 0.000 0.871 104 V CB 1.685 33.398 31.823 -0.185 0.000 0.988 104 V HN 0.872 nan 8.190 nan 0.000 0.432 105 E N 3.047 123.261 120.200 0.024 0.000 2.390 105 E HA 0.241 4.590 4.350 -0.002 0.000 0.261 105 E C 0.884 177.500 176.600 0.027 0.000 1.076 105 E CA -0.299 56.153 56.400 0.086 0.000 0.905 105 E CB 1.213 31.004 29.700 0.152 0.000 0.984 105 E HN 0.452 nan 8.360 nan 0.000 0.427 106 R N 1.130 121.616 120.500 -0.022 0.000 2.139 106 R HA -0.163 4.176 4.340 -0.002 0.000 0.243 106 R C 1.408 177.606 176.300 -0.171 0.000 1.145 106 R CA 1.743 57.690 56.100 -0.255 0.000 0.976 106 R CB -0.076 29.764 30.300 -0.767 0.000 0.866 106 R HN 0.563 nan 8.270 nan 0.000 0.449 107 D N -0.113 120.068 120.400 -0.366 0.000 2.378 107 D HA -0.132 4.508 4.640 -0.002 0.000 0.227 107 D C 0.918 177.184 176.300 -0.056 0.000 1.012 107 D CA 0.684 54.525 54.000 -0.266 0.000 0.905 107 D CB 0.155 40.687 40.800 -0.447 0.000 0.895 107 D HN 0.155 nan 8.370 nan 0.000 0.532 108 Q N 0.060 119.863 119.800 0.006 0.000 2.217 108 Q HA 0.268 4.607 4.340 -0.002 0.000 0.217 108 Q C 0.623 176.705 176.000 0.135 0.000 0.844 108 Q CA -0.255 55.584 55.803 0.060 0.000 0.957 108 Q CB 1.041 29.814 28.738 0.058 0.000 1.127 108 Q HN 0.368 nan 8.270 nan 0.000 0.503 109 L N 1.738 123.055 121.223 0.156 0.000 2.490 109 L HA 0.031 4.370 4.340 -0.002 0.000 0.274 109 L C 0.453 177.552 176.870 0.381 0.000 1.201 109 L CA 0.818 55.836 54.840 0.297 0.000 0.869 109 L CB 0.323 42.596 42.059 0.355 0.000 1.123 109 L HN -0.040 nan 8.230 nan 0.000 0.484 110 E N 3.171 123.734 120.200 0.606 0.000 2.416 110 E HA 0.270 4.619 4.350 -0.002 0.000 0.273 110 E C -1.943 174.718 176.600 0.103 0.000 0.935 110 E CA -1.712 54.800 56.400 0.187 0.000 0.784 110 E CB 2.023 31.729 29.700 0.010 0.000 1.301 110 E HN 0.214 nan 8.360 nan 0.000 0.454 111 P HA -0.279 nan 4.420 nan 0.000 0.218 111 P C 0.978 178.192 177.300 -0.143 0.000 1.154 111 P CA 1.778 64.672 63.100 -0.343 0.000 0.872 111 P CB 0.032 31.082 31.700 -1.083 0.000 0.790 112 R N -1.501 118.850 120.500 -0.248 0.000 2.193 112 R HA -0.139 4.200 4.340 -0.002 0.000 0.229 112 R C 1.675 177.919 176.300 -0.093 0.000 1.110 112 R CA 1.409 57.402 56.100 -0.177 0.000 0.988 112 R CB -1.526 28.615 30.300 -0.264 0.000 0.871 112 R HN 0.339 nan 8.270 nan 0.000 0.458 113 H N -0.835 118.316 119.070 0.136 0.000 2.556 113 H HA 0.055 4.611 4.556 -0.001 0.000 0.268 113 H C 0.126 175.354 175.328 -0.167 0.000 0.996 113 H CA 0.569 56.624 56.048 0.011 0.000 1.157 113 H CB 0.135 29.902 29.762 0.009 0.000 1.355 113 H HN 0.318 nan 8.280 nan 0.000 0.597 114 F N -0.921 119.279 119.950 0.417 0.000 2.856 114 F HA 0.153 4.679 4.527 -0.002 0.000 0.338 114 F C 1.917 178.038 175.800 0.535 0.000 1.100 114 F CA -0.389 57.970 58.000 0.598 0.000 1.150 114 F CB 0.646 40.085 39.000 0.731 0.000 1.101 114 F HN -0.017 nan 8.300 nan 0.000 0.548 115 E N 1.183 121.676 120.200 0.488 0.000 2.108 115 E HA -0.310 4.039 4.350 -0.002 0.000 0.203 115 E C 1.921 178.693 176.600 0.287 0.000 1.022 115 E CA 2.012 58.638 56.400 0.377 0.000 0.823 115 E CB 0.143 29.968 29.700 0.210 0.000 0.744 115 E HN 0.169 nan 8.360 nan 0.000 0.456 116 K N -0.738 119.780 120.400 0.196 0.000 2.057 116 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 116 K C 1.637 178.320 176.600 0.139 0.000 1.049 116 K CA 1.578 57.911 56.287 0.076 0.000 0.931 116 K CB -0.311 32.133 32.500 -0.092 0.000 0.714 116 K HN 0.302 nan 8.250 nan 0.000 0.440 117 W N -0.282 121.172 121.300 0.256 0.000 2.358 117 W HA -0.186 4.472 4.660 -0.002 0.000 0.303 117 W C 1.876 178.533 176.519 0.230 0.000 1.208 117 W CA 0.577 58.096 57.345 0.290 0.000 1.274 117 W CB -0.281 29.401 29.460 0.370 0.000 1.138 117 W HN -0.159 nan 8.180 nan 0.000 0.515 118 V N 0.269 120.408 119.914 0.376 0.000 2.427 118 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 118 V C 2.315 178.489 176.094 0.133 0.000 1.051 118 V CA 1.897 64.269 62.300 0.120 0.000 1.048 118 V CB -0.790 31.059 31.823 0.043 0.000 0.666 118 V HN 0.163 nan 8.190 nan 0.000 0.456 119 R N -1.176 119.438 120.500 0.189 0.000 2.070 119 R HA -0.242 4.097 4.340 -0.002 0.000 0.233 119 R C 2.214 178.623 176.300 0.181 0.000 1.137 119 R CA 2.326 58.513 56.100 0.144 0.000 0.945 119 R CB -0.438 29.943 30.300 0.135 0.000 0.845 119 R HN 0.628 nan 8.270 nan 0.000 0.430 120 W N 1.011 122.353 121.300 0.069 0.000 2.338 120 W HA -0.204 4.456 4.660 -0.000 0.000 0.304 120 W C 1.966 178.598 176.519 0.188 0.000 1.212 120 W CA 2.220 59.640 57.345 0.124 0.000 1.264 120 W CB -0.388 29.119 29.460 0.078 0.000 1.142 120 W HN 0.223 nan 8.180 nan 0.000 0.512 121 A N 0.263 123.164 122.820 0.134 0.000 1.898 121 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 121 A C 1.993 179.483 177.584 -0.156 0.000 1.181 121 A CA 1.965 53.916 52.037 -0.143 0.000 0.620 121 A CB -0.919 18.069 19.000 -0.020 0.000 0.819 121 A HN 0.372 nan 8.150 nan 0.000 0.442 122 K N -0.393 119.959 120.400 -0.079 0.000 2.009 122 K HA -0.183 4.136 4.320 -0.002 0.000 0.210 122 K C 2.357 178.882 176.600 -0.125 0.000 1.049 122 K CA 1.652 57.888 56.287 -0.085 0.000 0.929 122 K CB -0.224 32.249 32.500 -0.045 0.000 0.714 122 K HN 0.416 nan 8.250 nan 0.000 0.440 123 R N -0.359 120.052 120.500 -0.148 0.000 2.103 123 R HA -0.184 4.155 4.340 -0.002 0.000 0.242 123 R C 1.323 177.380 176.300 -0.405 0.000 1.142 123 R CA 2.154 58.097 56.100 -0.261 0.000 0.960 123 R CB -0.212 29.914 30.300 -0.289 0.000 0.858 123 R HN 0.430 nan 8.270 nan 0.000 0.439 124 H N -1.850 117.021 119.070 -0.331 0.000 2.539 124 H HA 0.224 4.779 4.556 -0.001 0.000 0.269 124 H C 0.788 175.960 175.328 -0.260 0.000 0.980 124 H CA 0.599 56.443 56.048 -0.340 0.000 1.152 124 H CB 0.934 30.367 29.762 -0.549 0.000 1.407 124 H HN 0.558 nan 8.280 nan 0.000 0.564 125 G N 0.956 109.673 108.800 -0.139 0.000 2.221 125 G HA2 -0.286 3.674 3.960 -0.002 0.000 0.265 125 G HA3 -0.286 3.674 3.960 -0.002 0.000 0.265 125 G C -0.145 174.682 174.900 -0.122 0.000 1.041 125 G CA 0.068 45.097 45.100 -0.118 0.000 0.807 125 G HN 0.284 nan 8.290 nan 0.000 0.502 126 L N 0.300 121.432 121.223 -0.152 0.000 2.334 126 L HA 0.660 4.999 4.340 -0.002 0.000 0.277 126 L C 1.374 178.178 176.870 -0.109 0.000 1.075 126 L CA -0.452 54.300 54.840 -0.147 0.000 0.804 126 L CB 1.291 43.213 42.059 -0.228 0.000 1.174 126 L HN 0.211 nan 8.230 nan 0.000 0.438 127 G N 2.722 111.478 108.800 -0.072 0.000 2.572 127 G HA2 0.547 4.506 3.960 -0.002 0.000 0.261 127 G HA3 0.547 4.506 3.960 -0.002 0.000 0.261 127 G C -0.680 174.184 174.900 -0.058 0.000 1.197 127 G CA -0.527 44.544 45.100 -0.048 0.000 0.870 127 G HN 0.409 nan 8.290 nan 0.000 0.548 128 L N 0.662 121.852 121.223 -0.055 0.000 2.386 128 L HA 0.428 4.767 4.340 -0.002 0.000 0.271 128 L C -0.757 176.201 176.870 0.148 0.000 0.993 128 L CA -0.928 53.874 54.840 -0.063 0.000 0.819 128 L CB 2.313 44.091 42.059 -0.467 0.000 1.294 128 L HN 0.457 nan 8.230 nan 0.000 0.414 129 D N 1.032 121.545 120.400 0.189 0.000 2.392 129 D HA 0.582 5.221 4.640 -0.002 0.000 0.246 129 D C -1.303 175.243 176.300 0.410 0.000 1.013 129 D CA -0.172 53.990 54.000 0.270 0.000 0.993 129 D CB 3.063 43.970 40.800 0.180 0.000 1.219 129 D HN 0.084 nan 8.370 nan 0.000 0.538 130 F N 0.107 120.119 119.950 0.104 0.000 2.662 130 F HA 0.365 4.892 4.527 -0.001 0.000 0.312 130 F C -1.409 174.347 175.800 -0.073 0.000 1.113 130 F CA -0.685 57.318 58.000 0.005 0.000 0.951 130 F CB 1.847 40.743 39.000 -0.173 0.000 1.344 130 F HN 0.134 nan 8.300 nan 0.000 0.462 131 N N 4.010 122.151 118.700 -0.931 0.000 2.397 131 N HA 0.309 5.048 4.740 -0.002 0.000 0.291 131 N C -3.106 171.803 175.510 -1.002 0.000 1.065 131 N CA -1.325 51.240 53.050 -0.807 0.000 0.884 131 N CB 2.856 40.749 38.487 -0.990 0.000 1.551 131 N HN 0.172 nan 8.380 nan 0.000 0.487 132 P HA 0.061 nan 4.420 nan 0.000 0.270 132 P C -0.461 176.835 177.300 -0.006 0.000 1.223 132 P CA 0.129 63.012 63.100 -0.362 0.000 0.785 132 P CB 0.537 32.006 31.700 -0.386 0.000 0.923 133 T N 2.765 117.532 114.554 0.356 0.000 2.756 133 T HA 0.380 4.729 4.350 -0.002 0.000 0.290 133 T C 0.713 175.303 174.700 -0.182 0.000 0.985 133 T CA -0.180 61.926 62.100 0.010 0.000 0.955 133 T CB 0.169 68.934 68.868 -0.171 0.000 0.930 133 T HN 0.216 nan 8.240 nan 0.000 0.451 134 L N 3.741 124.748 121.223 -0.359 0.000 3.066 134 L HA 0.437 4.776 4.340 -0.002 0.000 0.265 134 L C -0.538 176.025 176.870 -0.511 0.000 1.232 134 L CA -0.297 54.161 54.840 -0.638 0.000 1.031 134 L CB -0.195 41.493 42.059 -0.618 0.000 1.379 134 L HN 0.638 nan 8.230 nan 0.000 0.563 135 F N -4.863 114.943 119.950 -0.239 0.000 2.675 135 F HA 0.685 5.211 4.527 -0.002 0.000 0.324 135 F C 0.709 176.509 175.800 -0.001 0.000 1.106 135 F CA -1.778 56.141 58.000 -0.136 0.000 0.970 135 F CB 0.754 39.708 39.000 -0.078 0.000 1.385 135 F HN -0.208 nan 8.300 nan 0.000 0.489 136 S N 1.188 117.071 115.700 0.307 0.000 3.572 136 S HA -0.189 4.280 4.470 -0.002 0.000 0.394 136 S C -0.775 173.929 174.600 0.173 0.000 0.923 136 S CA 1.079 59.397 58.200 0.196 0.000 1.291 136 S CB -2.166 61.148 63.200 0.191 0.000 0.914 136 S HN 1.153 nan 8.310 nan 0.000 0.545 137 H N -0.928 118.196 119.070 0.090 0.000 3.064 137 H HA 0.257 4.812 4.556 -0.001 0.000 0.352 137 H C 0.609 175.989 175.328 0.087 0.000 1.260 137 H CA -0.475 55.640 56.048 0.112 0.000 1.160 137 H CB 1.425 31.370 29.762 0.306 0.000 1.879 137 H HN 0.154 nan 8.280 nan 0.000 0.544 138 E N 2.349 122.407 120.200 -0.237 0.000 2.118 138 E HA -0.119 4.230 4.350 -0.002 0.000 0.195 138 E C 0.905 177.547 176.600 0.070 0.000 0.992 138 E CA 1.581 57.912 56.400 -0.114 0.000 0.804 138 E CB 0.214 29.755 29.700 -0.265 0.000 0.741 138 E HN 0.471 nan 8.360 nan 0.000 0.458 139 K N -1.203 119.389 120.400 0.320 0.000 2.458 139 K HA 0.214 4.533 4.320 -0.002 0.000 0.194 139 K C 0.663 177.560 176.600 0.494 0.000 1.024 139 K CA 0.469 56.875 56.287 0.199 0.000 1.108 139 K CB 0.531 32.840 32.500 -0.319 0.000 0.846 139 K HN 0.074 nan 8.250 nan 0.000 0.518 140 A N -0.034 123.050 122.820 0.441 0.000 2.508 140 A HA 0.118 4.437 4.320 -0.002 0.000 0.257 140 A C 1.370 179.033 177.584 0.131 0.000 1.226 140 A CA -0.071 52.101 52.037 0.224 0.000 0.947 140 A CB 0.218 19.279 19.000 0.102 0.000 1.079 140 A HN -0.074 nan 8.150 nan 0.000 0.531 141 K N 1.285 121.766 120.400 0.135 0.000 2.097 141 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 141 K C 0.527 177.179 176.600 0.087 0.000 1.049 141 K CA 1.570 57.911 56.287 0.090 0.000 0.933 141 K CB -0.197 32.342 32.500 0.065 0.000 0.717 141 K HN 0.383 nan 8.250 nan 0.000 0.442 142 D N -0.756 119.721 120.400 0.129 0.000 2.363 142 D HA 0.059 4.699 4.640 -0.002 0.000 0.226 142 D C 0.760 177.096 176.300 0.059 0.000 1.020 142 D CA 0.943 55.021 54.000 0.130 0.000 0.892 142 D CB -0.044 40.906 40.800 0.250 0.000 0.900 142 D HN 0.379 nan 8.370 nan 0.000 0.531 143 G N 0.476 109.293 108.800 0.028 0.000 2.168 143 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.257 143 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.257 143 G C 0.136 174.953 174.900 -0.138 0.000 0.997 143 G CA 0.364 45.429 45.100 -0.058 0.000 0.708 143 G HN 0.367 nan 8.290 nan 0.000 0.520 144 L N -1.683 119.509 121.223 -0.051 0.000 2.371 144 L HA 0.862 5.201 4.340 -0.002 0.000 0.262 144 L C 0.640 177.538 176.870 0.045 0.000 1.006 144 L CA -0.591 54.206 54.840 -0.072 0.000 0.818 144 L CB 2.316 44.305 42.059 -0.117 0.000 1.354 144 L HN 0.162 nan 8.230 nan 0.000 0.415 145 T N -0.256 114.255 114.554 -0.073 0.000 3.095 145 T HA 0.184 4.533 4.350 -0.002 0.000 0.131 145 T C 0.685 175.385 174.700 -0.001 0.000 0.848 145 T CA -0.124 61.833 62.100 -0.239 0.000 0.773 145 T CB -0.130 68.320 68.868 -0.698 0.000 1.791 145 T HN 0.247 nan 8.240 nan 0.000 0.311 146 L N 1.931 123.080 121.223 -0.123 0.000 2.353 146 L HA 0.310 4.650 4.340 -0.002 0.000 0.220 146 L C 1.903 178.773 176.870 0.000 0.000 1.133 146 L CA 1.380 56.210 54.840 -0.016 0.000 0.798 146 L CB -0.869 41.131 42.059 -0.100 0.000 0.922 146 L HN 0.526 nan 8.230 nan 0.000 0.445 147 A N -3.236 119.563 122.820 -0.035 0.000 2.503 147 A HA 0.090 4.409 4.320 -0.002 0.000 0.263 147 A C 0.770 178.369 177.584 0.025 0.000 1.258 147 A CA -0.388 51.635 52.037 -0.023 0.000 0.936 147 A CB -0.613 18.326 19.000 -0.100 0.000 1.070 147 A HN 0.292 nan 8.150 nan 0.000 0.522 148 H N 1.502 120.579 119.070 0.012 0.000 3.016 148 H HA 0.024 4.580 4.556 -0.002 0.000 0.345 148 H C -1.498 173.865 175.328 0.059 0.000 1.066 148 H CA -0.083 55.992 56.048 0.045 0.000 1.390 148 H CB 1.200 31.020 29.762 0.097 0.000 1.344 148 H HN 0.131 nan 8.280 nan 0.000 0.605 149 P HA -0.060 nan 4.420 nan 0.000 0.229 149 P C 0.297 177.703 177.300 0.177 0.000 1.160 149 P CA 0.745 63.861 63.100 0.026 0.000 0.777 149 P CB 0.418 32.086 31.700 -0.054 0.000 0.814 150 D N 0.212 120.870 120.400 0.429 0.000 2.225 150 D HA 0.027 4.666 4.640 -0.002 0.000 0.248 150 D C 0.913 177.318 176.300 0.176 0.000 1.096 150 D CA -0.243 53.916 54.000 0.265 0.000 0.863 150 D CB 1.574 42.510 40.800 0.228 0.000 1.156 150 D HN -0.081 nan 8.370 nan 0.000 0.450 151 Q N 3.059 122.924 119.800 0.107 0.000 2.119 151 Q HA -0.159 4.180 4.340 -0.002 0.000 0.201 151 Q C 1.739 177.778 176.000 0.066 0.000 0.972 151 Q CA 1.531 57.385 55.803 0.085 0.000 0.847 151 Q CB 0.081 28.856 28.738 0.063 0.000 0.903 151 Q HN 0.647 nan 8.270 nan 0.000 0.433 152 A N 0.239 123.081 122.820 0.037 0.000 1.933 152 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 152 A C 1.869 179.448 177.584 -0.008 0.000 1.175 152 A CA 1.208 53.250 52.037 0.008 0.000 0.628 152 A CB -0.473 18.514 19.000 -0.023 0.000 0.814 152 A HN 0.407 nan 8.150 nan 0.000 0.444 153 I N -0.397 120.148 120.570 -0.042 0.000 2.142 153 I HA -0.233 3.936 4.170 -0.002 0.000 0.240 153 I C 2.620 178.843 176.117 0.176 0.000 1.078 153 I CA 1.379 62.650 61.300 -0.050 0.000 1.343 153 I CB -0.389 37.446 38.000 -0.275 0.000 1.046 153 I HN 0.235 nan 8.210 nan 0.000 0.405 154 R N -0.102 120.519 120.500 0.201 0.000 2.112 154 R HA -0.304 4.035 4.340 -0.002 0.000 0.242 154 R C 2.339 178.743 176.300 0.172 0.000 1.137 154 R CA 2.095 58.328 56.100 0.220 0.000 0.944 154 R CB -0.632 29.761 30.300 0.154 0.000 0.857 154 R HN 0.336 nan 8.270 nan 0.000 0.435 155 Q N 0.314 120.179 119.800 0.109 0.000 2.096 155 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 155 Q C 1.765 177.792 176.000 0.045 0.000 0.982 155 Q CA 1.718 57.561 55.803 0.067 0.000 0.850 155 Q CB -0.369 28.399 28.738 0.049 0.000 0.901 155 Q HN 0.387 nan 8.270 nan 0.000 0.422 156 F N -1.401 118.455 119.950 -0.157 0.000 2.171 156 F HA -0.123 4.403 4.527 -0.001 0.000 0.300 156 F C 1.157 176.773 175.800 -0.307 0.000 1.090 156 F CA 1.445 59.259 58.000 -0.309 0.000 1.293 156 F CB -0.321 38.373 39.000 -0.509 0.000 1.013 156 F HN 0.151 nan 8.300 nan 0.000 0.486 157 W N 0.274 121.563 121.300 -0.018 0.000 2.523 157 W HA 0.067 4.725 4.660 -0.002 0.000 0.278 157 W C 2.300 178.728 176.519 -0.151 0.000 1.236 157 W CA 0.481 57.743 57.345 -0.138 0.000 1.306 157 W CB -0.240 29.221 29.460 0.001 0.000 1.101 157 W HN -0.042 nan 8.180 nan 0.000 0.577 158 I N 0.543 121.172 120.570 0.099 0.000 2.163 158 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 158 I C 1.920 177.999 176.117 -0.063 0.000 1.085 158 I CA 1.460 62.760 61.300 -0.001 0.000 1.347 158 I CB -0.484 37.519 38.000 0.004 0.000 1.044 158 I HN -0.083 nan 8.210 nan 0.000 0.408 159 D N -0.468 119.868 120.400 -0.106 0.000 2.117 159 D HA -0.243 4.396 4.640 -0.002 0.000 0.197 159 D C 1.984 178.198 176.300 -0.143 0.000 0.987 159 D CA 1.288 55.210 54.000 -0.130 0.000 0.829 159 D CB -0.545 40.168 40.800 -0.145 0.000 0.961 159 D HN 0.487 nan 8.370 nan 0.000 0.460 160 H N 0.065 118.932 119.070 -0.339 0.000 2.387 160 H HA -0.096 4.459 4.556 -0.001 0.000 0.299 160 H C 1.857 177.127 175.328 -0.097 0.000 1.090 160 H CA 1.211 57.099 56.048 -0.267 0.000 1.332 160 H CB 0.096 29.648 29.762 -0.350 0.000 1.386 160 H HN 0.134 nan 8.280 nan 0.000 0.516 161 C N 0.480 119.659 119.300 -0.203 0.000 2.446 161 C HA -0.071 4.388 4.460 -0.002 0.000 0.277 161 C C 2.936 177.826 174.990 -0.168 0.000 1.275 161 C CA 0.504 59.383 59.018 -0.232 0.000 1.727 161 C CB -0.910 26.725 27.740 -0.176 0.000 2.010 161 C HN 0.527 nan 8.230 nan 0.000 0.486 162 I N 1.669 122.165 120.570 -0.123 0.000 2.127 162 I HA -0.252 3.917 4.170 -0.002 0.000 0.241 162 I C 2.810 178.890 176.117 -0.062 0.000 1.075 162 I CA 1.812 63.071 61.300 -0.069 0.000 1.334 162 I CB -0.692 37.278 38.000 -0.049 0.000 1.040 162 I HN 0.275 nan 8.210 nan 0.000 0.405 163 A N -0.005 122.771 122.820 -0.073 0.000 1.948 163 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 163 A C 2.460 180.013 177.584 -0.051 0.000 1.177 163 A CA 2.390 54.403 52.037 -0.041 0.000 0.636 163 A CB -0.749 18.254 19.000 0.005 0.000 0.815 163 A HN 0.426 nan 8.150 nan 0.000 0.449 164 S N -0.899 114.750 115.700 -0.085 0.000 2.402 164 S HA -0.096 4.373 4.470 -0.002 0.000 0.229 164 S C 2.046 176.644 174.600 -0.004 0.000 1.021 164 S CA 1.100 59.331 58.200 0.051 0.000 0.974 164 S CB -0.243 62.948 63.200 -0.016 0.000 0.800 164 S HN 0.618 nan 8.310 nan 0.000 0.484 165 R N 1.246 121.734 120.500 -0.019 0.000 2.075 165 R HA 0.005 4.345 4.340 -0.002 0.000 0.232 165 R C 2.275 178.548 176.300 -0.046 0.000 1.126 165 R CA 1.157 57.261 56.100 0.006 0.000 0.963 165 R CB -0.195 30.141 30.300 0.061 0.000 0.858 165 R HN 0.322 nan 8.270 nan 0.000 0.435 166 K N 0.414 120.780 120.400 -0.056 0.000 2.097 166 K HA -0.122 4.198 4.320 -0.002 0.000 0.206 166 K C 2.027 178.538 176.600 -0.148 0.000 1.049 166 K CA 1.271 57.518 56.287 -0.066 0.000 0.933 166 K CB -0.141 32.330 32.500 -0.049 0.000 0.717 166 K HN 0.140 nan 8.250 nan 0.000 0.442 167 I N 0.479 120.877 120.570 -0.286 0.000 2.252 167 I HA -0.194 3.975 4.170 -0.002 0.000 0.245 167 I C 2.485 178.064 176.117 -0.896 0.000 1.102 167 I CA 1.373 62.314 61.300 -0.598 0.000 1.385 167 I CB -0.532 36.890 38.000 -0.964 0.000 1.064 167 I HN 0.276 nan 8.210 nan 0.000 0.414 168 G N -0.022 108.345 108.800 -0.722 0.000 2.421 168 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.216 168 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.216 168 G C 1.525 176.330 174.900 -0.159 0.000 1.171 168 G CA 0.873 45.685 45.100 -0.479 0.000 0.775 168 G HN 0.438 nan 8.290 nan 0.000 0.543 169 E N -0.534 119.626 120.200 -0.066 0.000 2.070 169 E HA -0.276 4.073 4.350 -0.002 0.000 0.197 169 E C 2.089 178.692 176.600 0.006 0.000 1.004 169 E CA 1.433 57.856 56.400 0.040 0.000 0.805 169 E CB -0.351 29.381 29.700 0.053 0.000 0.744 169 E HN 0.563 nan 8.360 nan 0.000 0.451 170 Y N 0.270 120.478 120.300 -0.153 0.000 2.181 170 Y HA -0.236 4.313 4.550 -0.001 0.000 0.288 170 Y C 1.794 177.734 175.900 0.067 0.000 1.146 170 Y CA 1.575 59.618 58.100 -0.095 0.000 1.164 170 Y CB -0.409 37.999 38.460 -0.086 0.000 0.982 170 Y HN 0.047 nan 8.280 nan 0.000 0.515 171 F N 0.646 120.419 119.950 -0.295 0.000 2.091 171 F HA -0.128 4.398 4.527 -0.002 0.000 0.299 171 F C 2.721 178.403 175.800 -0.197 0.000 1.103 171 F CA 1.182 58.993 58.000 -0.314 0.000 1.228 171 F CB -1.541 37.354 39.000 -0.175 0.000 0.984 171 F HN 0.192 nan 8.300 nan 0.000 0.477 172 G N -0.438 108.437 108.800 0.125 0.000 2.402 172 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.216 172 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.216 172 G C 1.903 176.887 174.900 0.141 0.000 1.162 172 G CA 0.488 45.688 45.100 0.166 0.000 0.777 172 G HN 0.194 nan 8.290 nan 0.000 0.539 173 K N 0.117 120.411 120.400 -0.177 0.000 2.059 173 K HA -0.129 4.191 4.320 -0.002 0.000 0.212 173 K C 2.372 178.887 176.600 -0.143 0.000 1.050 173 K CA 1.440 57.479 56.287 -0.413 0.000 0.927 173 K CB -0.103 32.032 32.500 -0.608 0.000 0.714 173 K HN 0.250 nan 8.250 nan 0.000 0.447 174 E N 0.140 120.240 120.200 -0.167 0.000 2.230 174 E HA -0.035 4.314 4.350 -0.002 0.000 0.192 174 E C 1.794 178.341 176.600 -0.088 0.000 0.987 174 E CA 0.621 56.932 56.400 -0.147 0.000 0.841 174 E CB 0.237 29.768 29.700 -0.282 0.000 0.783 174 E HN 0.304 nan 8.360 nan 0.000 0.481 175 L N 0.192 121.377 121.223 -0.064 0.000 2.693 175 L HA 0.130 4.469 4.340 -0.002 0.000 0.235 175 L C 0.248 177.114 176.870 -0.005 0.000 1.127 175 L CA 0.066 54.878 54.840 -0.047 0.000 0.914 175 L CB 0.148 42.169 42.059 -0.064 0.000 1.193 175 L HN -0.036 nan 8.230 nan 0.000 0.502 176 E N -0.761 119.459 120.200 0.034 0.000 3.253 176 E HA -0.271 4.078 4.350 -0.002 0.000 0.284 176 E C 0.559 177.196 176.600 0.061 0.000 0.958 176 E CA 1.072 57.513 56.400 0.068 0.000 0.917 176 E CB -1.704 28.018 29.700 0.038 0.000 1.466 176 E HN 0.398 nan 8.360 nan 0.000 0.455 177 T N 0.679 115.267 114.554 0.057 0.000 2.848 177 T HA 0.441 4.790 4.350 -0.002 0.000 0.285 177 T C -2.770 171.977 174.700 0.079 0.000 0.995 177 T CA -2.169 59.960 62.100 0.049 0.000 0.970 177 T CB 1.866 70.746 68.868 0.020 0.000 0.976 177 T HN -0.185 nan 8.240 nan 0.000 0.441 178 P HA 0.211 nan 4.420 nan 0.000 0.268 178 P C -0.109 177.253 177.300 0.104 0.000 1.205 178 P CA -0.415 62.742 63.100 0.095 0.000 0.771 178 P CB 0.216 31.946 31.700 0.050 0.000 0.858 179 C N 4.973 124.354 119.300 0.136 0.000 2.452 179 C HA 0.453 4.912 4.460 -0.002 0.000 0.379 179 C C 0.135 175.198 174.990 0.123 0.000 1.275 179 C CA -0.668 58.447 59.018 0.160 0.000 2.056 179 C CB -1.179 26.686 27.740 0.209 0.000 2.506 179 C HN 0.556 nan 8.230 nan 0.000 0.560 180 L N 6.516 127.813 121.223 0.124 0.000 2.261 180 L HA 0.438 4.777 4.340 -0.002 0.000 0.289 180 L C 0.589 177.531 176.870 0.120 0.000 1.059 180 L CA 0.633 55.532 54.840 0.098 0.000 0.816 180 L CB 1.093 43.199 42.059 0.078 0.000 1.191 180 L HN 0.891 nan 8.230 nan 0.000 0.431 181 T N 4.112 118.728 114.554 0.104 0.000 2.743 181 T HA 0.318 4.668 4.350 -0.002 0.000 0.292 181 T C -0.300 174.436 174.700 0.060 0.000 0.972 181 T CA -0.699 61.463 62.100 0.103 0.000 0.967 181 T CB 0.153 69.109 68.868 0.146 0.000 0.926 181 T HN 0.708 nan 8.240 nan 0.000 0.459 182 N N 5.240 123.950 118.700 0.017 0.000 2.421 182 N HA 0.288 5.027 4.740 -0.002 0.000 0.285 182 N C -0.615 174.890 175.510 -0.008 0.000 1.027 182 N CA -0.589 52.465 53.050 0.006 0.000 0.918 182 N CB 1.006 39.495 38.487 0.005 0.000 1.152 182 N HN 0.678 nan 8.380 nan 0.000 0.485 183 I N 3.391 123.961 120.570 -0.000 0.000 2.291 183 I HA 0.175 4.344 4.170 -0.002 0.000 0.290 183 I C -0.649 175.475 176.117 0.011 0.000 1.050 183 I CA -0.728 60.557 61.300 -0.024 0.000 1.245 183 I CB 0.433 38.402 38.000 -0.051 0.000 1.405 183 I HN 0.467 nan 8.210 nan 0.000 0.478 184 W N 9.839 131.095 121.300 -0.073 0.000 2.429 184 W HA 0.662 5.321 4.660 -0.002 0.000 0.314 184 W C -0.789 175.722 176.519 -0.014 0.000 1.062 184 W CA -1.054 56.273 57.345 -0.031 0.000 1.211 184 W CB 0.973 30.455 29.460 0.037 0.000 1.305 184 W HN 0.333 nan 8.180 nan 0.000 0.476 185 I N 5.872 125.818 120.570 -1.039 0.000 2.646 185 I HA 0.629 4.798 4.170 -0.002 0.000 0.299 185 I C -1.936 173.296 176.117 -1.475 0.000 1.036 185 I CA -2.783 57.837 61.300 -1.134 0.000 1.074 185 I CB 2.926 40.574 38.000 -0.587 0.000 1.258 185 I HN 0.302 nan 8.210 nan 0.000 0.430 186 P HA 0.126 nan 4.420 nan 0.000 0.255 186 P C -0.446 176.610 177.300 -0.407 0.000 1.248 186 P CA 0.029 62.695 63.100 -0.723 0.000 0.807 186 P CB -0.131 31.279 31.700 -0.484 0.000 1.150 187 D N 1.075 121.215 120.400 -0.434 0.000 2.586 187 D HA 0.309 4.948 4.640 -0.002 0.000 0.234 187 D C 1.227 177.315 176.300 -0.354 0.000 1.132 187 D CA 1.623 55.407 54.000 -0.361 0.000 0.860 187 D CB 0.040 40.630 40.800 -0.350 0.000 1.159 187 D HN 0.220 nan 8.370 nan 0.000 0.490 188 G N 0.672 109.256 108.800 -0.361 0.000 2.342 188 G HA2 0.427 4.386 3.960 -0.002 0.000 0.297 188 G HA3 0.427 4.386 3.960 -0.002 0.000 0.297 188 G C -1.997 172.702 174.900 -0.334 0.000 1.313 188 G CA -0.904 44.010 45.100 -0.309 0.000 0.830 188 G HN 0.262 nan 8.290 nan 0.000 0.506 189 Y N 0.288 120.709 120.300 0.201 0.000 2.446 189 Y HA 0.549 5.099 4.550 -0.001 0.000 0.345 189 Y C 1.495 177.460 175.900 0.107 0.000 0.984 189 Y CA -0.859 57.324 58.100 0.138 0.000 1.058 189 Y CB 2.614 41.145 38.460 0.120 0.000 1.220 189 Y HN 0.633 nan 8.280 nan 0.000 0.455 190 K N 0.448 120.991 120.400 0.238 0.000 2.009 190 K HA -0.168 4.152 4.320 -0.002 0.000 0.210 190 K C 0.052 176.728 176.600 0.128 0.000 1.049 190 K CA 1.747 58.123 56.287 0.148 0.000 0.929 190 K CB 0.055 32.618 32.500 0.106 0.000 0.714 190 K HN 0.692 nan 8.250 nan 0.000 0.440 191 D N -0.699 119.770 120.400 0.115 0.000 2.384 191 D HA 0.122 4.761 4.640 -0.002 0.000 0.250 191 D C -0.977 175.347 176.300 0.041 0.000 1.029 191 D CA -0.256 53.778 54.000 0.057 0.000 0.990 191 D CB 1.618 42.428 40.800 0.017 0.000 1.175 191 D HN -0.000 nan 8.370 nan 0.000 0.532 192 T N 3.227 117.783 114.554 0.004 0.000 2.765 192 T HA 0.102 4.452 4.350 -0.002 0.000 0.275 192 T C -1.904 172.732 174.700 -0.107 0.000 1.007 192 T CA -0.640 61.444 62.100 -0.027 0.000 1.175 192 T CB 0.058 68.903 68.868 -0.037 0.000 0.993 192 T HN 0.248 nan 8.240 nan 0.000 0.510 193 P HA 0.259 nan 4.420 nan 0.000 0.276 193 P C 0.401 177.537 177.300 -0.273 0.000 1.244 193 P CA -0.657 62.240 63.100 -0.339 0.000 0.801 193 P CB 1.030 32.447 31.700 -0.471 0.000 1.006 194 S N -1.309 114.217 115.700 -0.290 0.000 2.540 194 S HA 0.143 4.612 4.470 -0.002 0.000 0.218 194 S C 0.161 174.652 174.600 -0.181 0.000 0.977 194 S CA -0.145 57.938 58.200 -0.195 0.000 0.918 194 S CB -0.233 62.867 63.200 -0.167 0.000 0.806 194 S HN 0.492 nan 8.310 nan 0.000 0.496 195 D N 0.467 120.727 120.400 -0.233 0.000 2.613 195 D HA 0.344 4.983 4.640 -0.002 0.000 0.230 195 D C 0.236 176.392 176.300 -0.239 0.000 1.365 195 D CA -0.350 53.548 54.000 -0.170 0.000 0.976 195 D CB 1.468 42.203 40.800 -0.109 0.000 1.415 195 D HN 0.060 nan 8.370 nan 0.000 0.589 196 R N 2.151 122.523 120.500 -0.214 0.000 2.265 196 R HA 0.102 4.441 4.340 -0.002 0.000 0.194 196 R C 1.687 178.006 176.300 0.032 0.000 0.931 196 R CA -0.100 55.853 56.100 -0.244 0.000 1.032 196 R CB 0.483 30.690 30.300 -0.155 0.000 0.980 196 R HN 0.270 nan 8.270 nan 0.000 0.497 197 L N 0.850 122.089 121.223 0.027 0.000 2.007 197 L HA -0.073 4.266 4.340 -0.002 0.000 0.205 197 L C 1.789 178.710 176.870 0.084 0.000 1.073 197 L CA 2.067 56.950 54.840 0.071 0.000 0.744 197 L CB -0.790 41.298 42.059 0.049 0.000 0.898 197 L HN 0.025 nan 8.230 nan 0.000 0.435 198 T N 0.389 114.978 114.554 0.057 0.000 2.699 198 T HA -0.125 4.224 4.350 -0.002 0.000 0.268 198 T C -0.526 174.221 174.700 0.078 0.000 1.036 198 T CA 1.911 64.048 62.100 0.062 0.000 1.147 198 T CB -1.435 67.459 68.868 0.042 0.000 0.862 198 T HN 0.314 nan 8.240 nan 0.000 0.446 199 P HA 0.037 nan 4.420 nan 0.000 0.220 199 P C 1.486 178.803 177.300 0.027 0.000 1.148 199 P CA 0.971 64.126 63.100 0.092 0.000 0.803 199 P CB -0.008 31.812 31.700 0.201 0.000 0.782 200 R N -0.757 119.778 120.500 0.058 0.000 2.161 200 R HA 0.038 4.377 4.340 -0.002 0.000 0.213 200 R C 2.220 178.618 176.300 0.162 0.000 1.055 200 R CA 0.709 56.798 56.100 -0.018 0.000 0.996 200 R CB -0.232 30.111 30.300 0.072 0.000 0.901 200 R HN 0.123 nan 8.270 nan 0.000 0.456 201 K N 0.809 121.301 120.400 0.154 0.000 2.009 201 K HA -0.154 4.165 4.320 -0.002 0.000 0.210 201 K C 2.023 178.701 176.600 0.130 0.000 1.049 201 K CA 1.452 57.831 56.287 0.154 0.000 0.929 201 K CB 0.056 32.621 32.500 0.109 0.000 0.714 201 K HN 0.106 nan 8.250 nan 0.000 0.440 202 R N 0.364 120.914 120.500 0.083 0.000 2.096 202 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 202 R C 2.346 178.676 176.300 0.049 0.000 1.127 202 R CA 0.983 57.122 56.100 0.065 0.000 0.968 202 R CB -0.394 29.936 30.300 0.050 0.000 0.861 202 R HN 0.173 nan 8.270 nan 0.000 0.440 203 L N 1.696 122.919 121.223 0.001 0.000 2.027 203 L HA -0.125 4.214 4.340 -0.002 0.000 0.206 203 L C 2.300 179.231 176.870 0.103 0.000 1.074 203 L CA 1.836 56.642 54.840 -0.058 0.000 0.745 203 L CB -0.533 41.326 42.059 -0.332 0.000 0.898 203 L HN -0.053 nan 8.230 nan 0.000 0.433 204 K N -0.120 120.467 120.400 0.311 0.000 2.001 204 K HA -0.241 4.078 4.320 -0.002 0.000 0.214 204 K C 1.943 178.715 176.600 0.287 0.000 1.050 204 K CA 2.283 58.837 56.287 0.445 0.000 0.934 204 K CB -0.276 32.497 32.500 0.456 0.000 0.718 204 K HN 0.496 nan 8.250 nan 0.000 0.443 205 E N -0.012 120.307 120.200 0.198 0.000 2.085 205 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 205 E C 2.155 178.819 176.600 0.107 0.000 0.994 205 E CA 1.496 57.984 56.400 0.146 0.000 0.801 205 E CB -0.043 29.723 29.700 0.110 0.000 0.743 205 E HN 0.272 nan 8.360 nan 0.000 0.453 206 S N 0.989 116.733 115.700 0.073 0.000 2.359 206 S HA -0.147 4.322 4.470 -0.002 0.000 0.224 206 S C 2.027 176.600 174.600 -0.046 0.000 1.035 206 S CA 0.936 59.147 58.200 0.018 0.000 1.018 206 S CB -0.236 62.966 63.200 0.003 0.000 0.876 206 S HN 0.179 nan 8.310 nan 0.000 0.448 207 L N 1.327 122.515 121.223 -0.058 0.000 2.046 207 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 207 L C 2.198 179.081 176.870 0.022 0.000 1.077 207 L CA 1.082 55.804 54.840 -0.198 0.000 0.747 207 L CB -0.745 41.119 42.059 -0.325 0.000 0.896 207 L HN 0.182 nan 8.230 nan 0.000 0.432 208 D N -0.177 120.367 120.400 0.240 0.000 2.104 208 D HA -0.212 4.427 4.640 -0.002 0.000 0.194 208 D C 2.328 178.721 176.300 0.156 0.000 0.994 208 D CA 1.210 55.378 54.000 0.280 0.000 0.830 208 D CB -0.139 40.800 40.800 0.233 0.000 0.959 208 D HN 0.394 nan 8.370 nan 0.000 0.452 209 Q N -0.088 119.755 119.800 0.072 0.000 2.046 209 Q HA -0.072 4.267 4.340 -0.002 0.000 0.200 209 Q C 2.568 178.564 176.000 -0.008 0.000 0.975 209 Q CA 0.671 56.496 55.803 0.037 0.000 0.836 209 Q CB -0.101 28.649 28.738 0.020 0.000 0.896 209 Q HN 0.343 nan 8.270 nan 0.000 0.428 210 I N -0.147 120.346 120.570 -0.129 0.000 2.335 210 I HA -0.261 3.908 4.170 -0.002 0.000 0.251 210 I C 1.308 177.338 176.117 -0.145 0.000 1.129 210 I CA 1.143 62.293 61.300 -0.251 0.000 1.402 210 I CB -0.027 37.632 38.000 -0.570 0.000 1.069 210 I HN 0.130 nan 8.210 nan 0.000 0.424 211 F N -0.189 119.811 119.950 0.084 0.000 2.721 211 F HA 0.285 4.811 4.527 -0.001 0.000 0.301 211 F C 2.192 178.035 175.800 0.072 0.000 1.096 211 F CA 0.069 58.122 58.000 0.088 0.000 1.308 211 F CB -0.751 38.334 39.000 0.141 0.000 1.086 211 F HN -0.090 nan 8.300 nan 0.000 0.587 212 A N 0.529 123.479 122.820 0.216 0.000 1.969 212 A HA 0.237 4.556 4.320 -0.002 0.000 0.218 212 A C 1.692 179.344 177.584 0.113 0.000 1.169 212 A CA 0.735 52.858 52.037 0.143 0.000 0.635 212 A CB -1.042 18.020 19.000 0.102 0.000 0.810 212 A HN 0.124 nan 8.150 nan 0.000 0.445 213 A N 1.748 124.630 122.820 0.104 0.000 2.561 213 A HA 0.333 4.652 4.320 -0.002 0.000 0.251 213 A C 0.313 177.958 177.584 0.102 0.000 1.062 213 A CA 0.106 52.194 52.037 0.084 0.000 0.761 213 A CB -0.320 18.719 19.000 0.066 0.000 0.986 213 A HN 0.636 nan 8.150 nan 0.000 0.510 214 E N 2.019 122.266 120.200 0.079 0.000 2.227 214 E HA 0.595 4.944 4.350 -0.002 0.000 0.282 214 E C -1.280 175.364 176.600 0.074 0.000 1.015 214 E CA -0.480 55.965 56.400 0.075 0.000 0.823 214 E CB 1.135 30.869 29.700 0.057 0.000 1.081 214 E HN 0.363 nan 8.360 nan 0.000 0.396 215 I N 2.510 123.126 120.570 0.078 0.000 2.607 215 I HA 0.106 4.275 4.170 -0.002 0.000 0.290 215 I C -0.438 175.729 176.117 0.084 0.000 1.129 215 I CA -0.692 60.661 61.300 0.089 0.000 1.042 215 I CB 2.077 40.133 38.000 0.095 0.000 1.242 215 I HN 0.549 nan 8.210 nan 0.000 0.421 216 N N 4.775 123.548 118.700 0.122 0.000 2.438 216 N HA 0.018 4.758 4.740 -0.002 0.000 0.267 216 N C 0.724 176.247 175.510 0.021 0.000 1.222 216 N CA 0.546 53.646 53.050 0.084 0.000 0.930 216 N CB 0.833 39.424 38.487 0.175 0.000 1.083 216 N HN 0.623 nan 8.380 nan 0.000 0.476 217 E N 2.336 122.514 120.200 -0.036 0.000 2.409 217 E HA -0.111 4.238 4.350 -0.002 0.000 0.198 217 E C 1.177 177.720 176.600 -0.094 0.000 1.024 217 E CA 0.543 56.916 56.400 -0.046 0.000 0.861 217 E CB 0.164 29.837 29.700 -0.044 0.000 0.788 217 E HN 0.682 nan 8.360 nan 0.000 0.521 218 A N -0.253 122.430 122.820 -0.228 0.000 2.123 218 A HA -0.067 4.252 4.320 -0.002 0.000 0.214 218 A C 1.063 178.466 177.584 -0.301 0.000 1.152 218 A CA 0.717 52.550 52.037 -0.341 0.000 0.728 218 A CB -0.026 18.638 19.000 -0.559 0.000 0.814 218 A HN 0.219 nan 8.150 nan 0.000 0.464 219 Y N -1.583 118.727 120.300 0.017 0.000 2.535 219 Y HA 0.295 4.843 4.550 -0.003 0.000 0.264 219 Y C 0.618 176.533 175.900 0.026 0.000 1.087 219 Y CA -0.380 57.734 58.100 0.022 0.000 1.285 219 Y CB 0.165 38.640 38.460 0.026 0.000 1.200 219 Y HN 0.369 nan 8.280 nan 0.000 0.514 220 N N 0.090 118.885 118.700 0.159 0.000 2.454 220 N HA 0.487 5.226 4.740 -0.002 0.000 0.291 220 N C -1.991 173.555 175.510 0.059 0.000 1.079 220 N CA -0.239 52.874 53.050 0.105 0.000 0.893 220 N CB 1.101 39.647 38.487 0.098 0.000 1.512 220 N HN -0.052 nan 8.380 nan 0.000 0.497 221 L N 1.776 123.028 121.223 0.048 0.000 2.325 221 L HA 0.576 4.915 4.340 -0.002 0.000 0.278 221 L C -0.453 176.430 176.870 0.022 0.000 1.023 221 L CA -0.934 53.917 54.840 0.019 0.000 0.811 221 L CB 1.575 43.642 42.059 0.013 0.000 1.249 221 L HN 0.446 nan 8.230 nan 0.000 0.431 222 D N 1.966 122.353 120.400 -0.020 0.000 2.192 222 D HA 0.648 5.287 4.640 -0.002 0.000 0.246 222 D C -0.591 175.691 176.300 -0.029 0.000 1.042 222 D CA -0.171 53.825 54.000 -0.006 0.000 0.847 222 D CB 2.446 43.191 40.800 -0.091 0.000 1.186 222 D HN 0.571 nan 8.370 nan 0.000 0.461 223 A N 1.104 123.935 122.820 0.018 0.000 2.423 223 A HA 0.752 5.072 4.320 -0.002 0.000 0.304 223 A C -0.493 177.088 177.584 -0.006 0.000 1.104 223 A CA -0.697 51.334 52.037 -0.010 0.000 0.757 223 A CB 1.599 20.573 19.000 -0.044 0.000 1.313 223 A HN 0.372 nan 8.150 nan 0.000 0.423 224 V N -1.421 118.440 119.914 -0.089 0.000 2.864 224 V HA 0.875 4.994 4.120 -0.002 0.000 0.314 224 V C -0.586 175.269 176.094 -0.398 0.000 1.073 224 V CA -0.629 61.479 62.300 -0.321 0.000 0.956 224 V CB 1.611 33.128 31.823 -0.509 0.000 1.023 224 V HN 1.044 nan 8.190 nan 0.000 0.435 225 E N 2.047 121.965 120.200 -0.470 0.000 2.246 225 E HA 0.612 4.961 4.350 -0.002 0.000 0.266 225 E C -0.668 176.008 176.600 0.126 0.000 0.880 225 E CA -0.475 55.851 56.400 -0.123 0.000 0.762 225 E CB 2.119 31.818 29.700 -0.002 0.000 1.180 225 E HN 1.086 nan 8.360 nan 0.000 0.416 226 S N 3.966 119.867 115.700 0.335 0.000 2.541 226 S HA 0.485 4.954 4.470 -0.002 0.000 0.283 226 S C -0.232 174.659 174.600 0.485 0.000 1.196 226 S CA -0.918 57.596 58.200 0.523 0.000 1.062 226 S CB 1.632 65.156 63.200 0.540 0.000 1.009 226 S HN 0.472 nan 8.310 nan 0.000 0.502 227 K N 1.140 121.744 120.400 0.339 0.000 2.207 227 K HA 0.355 4.674 4.320 -0.002 0.000 0.255 227 K C 0.480 177.019 176.600 -0.102 0.000 0.941 227 K CA -0.880 55.336 56.287 -0.117 0.000 0.825 227 K CB 1.621 33.964 32.500 -0.262 0.000 1.119 227 K HN 0.542 nan 8.250 nan 0.000 0.430 228 L N 4.859 125.965 121.223 -0.194 0.000 2.005 228 L HA 0.052 4.391 4.340 -0.002 0.000 0.207 228 L C 0.076 177.004 176.870 0.097 0.000 1.072 228 L CA 1.836 56.638 54.840 -0.063 0.000 0.744 228 L CB -0.252 41.735 42.059 -0.120 0.000 0.895 228 L HN 0.629 nan 8.230 nan 0.000 0.433 229 F N -2.198 117.652 119.950 -0.167 0.000 2.693 229 F HA 0.729 5.255 4.527 -0.001 0.000 0.309 229 F C -0.336 175.434 175.800 -0.050 0.000 1.129 229 F CA -0.784 57.167 58.000 -0.083 0.000 0.948 229 F CB 0.505 39.480 39.000 -0.042 0.000 1.315 229 F HN -0.016 nan 8.300 nan 0.000 0.447 230 G N 1.712 110.459 108.800 -0.089 0.000 2.569 230 G HA2 0.619 4.578 3.960 -0.002 0.000 0.300 230 G HA3 0.619 4.578 3.960 -0.002 0.000 0.300 230 G C -1.581 173.347 174.900 0.047 0.000 1.269 230 G CA -1.219 43.804 45.100 -0.128 0.000 0.959 230 G HN 0.649 nan 8.290 nan 0.000 0.478 231 I N 1.333 121.920 120.570 0.027 0.000 2.742 231 I HA 0.284 4.453 4.170 -0.002 0.000 0.287 231 I C 1.577 177.719 176.117 0.041 0.000 1.186 231 I CA 1.479 62.785 61.300 0.011 0.000 1.417 231 I CB 0.570 38.513 38.000 -0.095 0.000 1.377 231 I HN 1.155 nan 8.210 nan 0.000 0.556 232 G N 4.314 113.146 108.800 0.054 0.000 2.176 232 G HA2 -0.242 3.718 3.960 -0.002 0.000 0.253 232 G HA3 -0.242 3.718 3.960 -0.002 0.000 0.253 232 G C 0.469 175.411 174.900 0.069 0.000 0.979 232 G CA 0.374 45.505 45.100 0.052 0.000 0.641 232 G HN 1.028 nan 8.290 nan 0.000 0.530 233 S N -0.213 115.544 115.700 0.094 0.000 2.941 233 S HA 0.420 4.889 4.470 -0.002 0.000 0.248 233 S C 1.071 175.770 174.600 0.165 0.000 0.962 233 S CA 0.531 58.789 58.200 0.096 0.000 1.092 233 S CB 0.521 63.742 63.200 0.036 0.000 1.113 233 S HN 0.486 nan 8.310 nan 0.000 0.512 234 E N 1.152 121.468 120.200 0.194 0.000 2.230 234 E HA 0.051 4.400 4.350 -0.002 0.000 0.192 234 E C 1.066 177.749 176.600 0.139 0.000 0.987 234 E CA 0.670 57.219 56.400 0.249 0.000 0.841 234 E CB -0.533 29.291 29.700 0.207 0.000 0.783 234 E HN 0.482 nan 8.360 nan 0.000 0.481 235 S N -0.361 115.427 115.700 0.146 0.000 2.446 235 S HA 0.027 4.496 4.470 -0.002 0.000 0.225 235 S C -0.113 174.625 174.600 0.230 0.000 1.016 235 S CA 0.371 58.654 58.200 0.138 0.000 0.943 235 S CB -0.157 63.121 63.200 0.130 0.000 0.786 235 S HN 0.468 nan 8.310 nan 0.000 0.508 236 Y N -0.081 120.275 120.300 0.094 0.000 2.409 236 Y HA 0.481 5.030 4.550 -0.001 0.000 0.321 236 Y C -2.077 173.857 175.900 0.057 0.000 1.209 236 Y CA -0.967 57.186 58.100 0.088 0.000 1.086 236 Y CB 0.815 39.349 38.460 0.124 0.000 1.320 236 Y HN -0.233 nan 8.280 nan 0.000 0.440 237 V N 7.118 126.689 119.914 -0.572 0.000 2.531 237 V HA 0.274 4.393 4.120 -0.002 0.000 0.301 237 V C 0.460 175.993 176.094 -0.935 0.000 1.034 237 V CA -0.507 61.437 62.300 -0.593 0.000 0.865 237 V CB 1.375 33.065 31.823 -0.222 0.000 0.995 237 V HN 0.899 nan 8.190 nan 0.000 0.424 238 V N 3.740 123.114 119.914 -0.899 0.000 2.261 238 V HA -0.089 4.030 4.120 -0.002 0.000 0.246 238 V C 1.811 177.502 176.094 -0.673 0.000 1.047 238 V CA 2.238 64.086 62.300 -0.754 0.000 1.015 238 V CB -0.462 31.074 31.823 -0.479 0.000 0.642 238 V HN 0.993 nan 8.190 nan 0.000 0.446 239 G N 1.291 109.753 108.800 -0.563 0.000 3.101 239 G HA2 0.335 4.294 3.960 -0.002 0.000 0.272 239 G HA3 0.335 4.294 3.960 -0.002 0.000 0.272 239 G C 0.345 175.069 174.900 -0.293 0.000 0.801 239 G CA 0.523 45.226 45.100 -0.661 0.000 1.978 239 G HN 0.562 nan 8.290 nan 0.000 0.591 240 S N 0.475 116.015 115.700 -0.267 0.000 2.655 240 S HA 0.146 4.615 4.470 -0.002 0.000 0.265 240 S C 1.326 176.060 174.600 0.224 0.000 1.240 240 S CA -0.248 57.966 58.200 0.022 0.000 0.986 240 S CB 1.077 64.302 63.200 0.042 0.000 0.985 240 S HN 0.517 nan 8.310 nan 0.000 0.562 241 H N 0.622 119.816 119.070 0.207 0.000 2.353 241 H HA 0.017 4.572 4.556 -0.002 0.000 0.300 241 H C 1.674 177.157 175.328 0.258 0.000 1.090 241 H CA 2.446 58.670 56.048 0.294 0.000 1.327 241 H CB -0.396 29.575 29.762 0.348 0.000 1.383 241 H HN 0.786 nan 8.280 nan 0.000 0.508 242 E N -0.436 119.835 120.200 0.118 0.000 2.072 242 E HA -0.052 4.297 4.350 -0.002 0.000 0.190 242 E C 1.999 178.648 176.600 0.081 0.000 0.982 242 E CA 0.935 57.347 56.400 0.019 0.000 0.803 242 E CB -0.512 29.228 29.700 0.066 0.000 0.755 242 E HN 0.460 nan 8.360 nan 0.000 0.453 243 F N 0.142 120.073 119.950 -0.032 0.000 2.011 243 F HA -0.332 4.194 4.527 -0.002 0.000 0.296 243 F C 1.800 177.605 175.800 0.009 0.000 1.144 243 F CA 1.661 59.614 58.000 -0.077 0.000 1.185 243 F CB -0.408 38.438 39.000 -0.257 0.000 0.961 243 F HN 0.038 nan 8.300 nan 0.000 0.485 244 Y N 0.452 121.047 120.300 0.491 0.000 2.193 244 Y HA -0.249 4.300 4.550 -0.001 0.000 0.285 244 Y C 2.436 178.453 175.900 0.195 0.000 1.166 244 Y CA 1.461 59.771 58.100 0.350 0.000 1.181 244 Y CB -1.183 37.479 38.460 0.336 0.000 0.976 244 Y HN 0.215 nan 8.280 nan 0.000 0.520 245 L N -1.183 120.190 121.223 0.250 0.000 2.083 245 L HA -0.240 4.099 4.340 -0.002 0.000 0.209 245 L C 2.312 179.228 176.870 0.077 0.000 1.083 245 L CA 1.451 56.366 54.840 0.125 0.000 0.752 245 L CB -0.308 41.708 42.059 -0.073 0.000 0.899 245 L HN 0.132 nan 8.230 nan 0.000 0.433 246 S N -1.410 114.290 115.700 0.001 0.000 2.357 246 S HA -0.211 4.258 4.470 -0.002 0.000 0.221 246 S C 1.721 176.273 174.600 -0.081 0.000 1.031 246 S CA 1.017 59.174 58.200 -0.073 0.000 0.982 246 S CB -0.508 62.616 63.200 -0.126 0.000 0.853 246 S HN 0.447 nan 8.310 nan 0.000 0.458 247 Y N 2.481 122.663 120.300 -0.196 0.000 2.081 247 Y HA -0.292 4.257 4.550 -0.002 0.000 0.280 247 Y C 2.532 178.444 175.900 0.020 0.000 1.163 247 Y CA 1.510 59.526 58.100 -0.140 0.000 1.135 247 Y CB -0.658 37.699 38.460 -0.172 0.000 0.970 247 Y HN 0.243 nan 8.280 nan 0.000 0.498 248 A N -0.265 122.740 122.820 0.309 0.000 1.933 248 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 248 A C 2.275 179.929 177.584 0.117 0.000 1.175 248 A CA 1.815 54.008 52.037 0.260 0.000 0.628 248 A CB -1.079 18.101 19.000 0.299 0.000 0.814 248 A HN 0.585 nan 8.150 nan 0.000 0.444 249 L N -0.948 120.309 121.223 0.058 0.000 2.044 249 L HA -0.131 4.208 4.340 -0.002 0.000 0.205 249 L C 2.461 179.253 176.870 -0.130 0.000 1.075 249 L CA 1.202 55.993 54.840 -0.082 0.000 0.747 249 L CB -0.199 41.777 42.059 -0.137 0.000 0.903 249 L HN 0.143 nan 8.230 nan 0.000 0.435 250 K N 0.171 120.464 120.400 -0.178 0.000 2.097 250 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 250 K C 1.161 177.629 176.600 -0.219 0.000 1.049 250 K CA 1.392 57.552 56.287 -0.212 0.000 0.933 250 K CB -0.548 31.789 32.500 -0.271 0.000 0.717 250 K HN 0.389 nan 8.250 nan 0.000 0.442 251 N N 0.600 119.141 118.700 -0.265 0.000 2.234 251 N HA -0.012 4.727 4.740 -0.002 0.000 0.227 251 N C -1.006 174.422 175.510 -0.136 0.000 1.151 251 N CA -0.044 52.873 53.050 -0.222 0.000 0.865 251 N CB 0.590 38.884 38.487 -0.321 0.000 1.066 251 N HN 0.001 nan 8.380 nan 0.000 0.515 252 D N 0.864 121.206 120.400 -0.096 0.000 2.705 252 D HA -0.162 4.477 4.640 -0.002 0.000 0.240 252 D C -0.899 175.365 176.300 -0.059 0.000 1.137 252 D CA 0.974 54.938 54.000 -0.060 0.000 0.677 252 D CB -0.444 40.317 40.800 -0.065 0.000 1.049 252 D HN 0.013 nan 8.370 nan 0.000 0.427 253 K N 0.149 120.541 120.400 -0.013 0.000 2.350 253 K HA 0.553 4.872 4.320 -0.002 0.000 0.241 253 K C 0.286 176.919 176.600 0.055 0.000 0.994 253 K CA -0.879 55.384 56.287 -0.040 0.000 0.839 253 K CB 1.041 33.492 32.500 -0.082 0.000 1.244 253 K HN 0.120 nan 8.250 nan 0.000 0.443 254 L N 0.926 122.154 121.223 0.008 0.000 2.371 254 L HA 0.309 4.648 4.340 -0.002 0.000 0.272 254 L C 0.135 176.992 176.870 -0.022 0.000 1.124 254 L CA -0.754 54.082 54.840 -0.007 0.000 0.816 254 L CB 0.679 42.721 42.059 -0.029 0.000 1.129 254 L HN 0.399 nan 8.230 nan 0.000 0.448 255 C N 3.949 123.197 119.300 -0.086 0.000 2.463 255 C HA 0.434 4.893 4.460 -0.002 0.000 0.380 255 C C 0.272 175.218 174.990 -0.073 0.000 1.264 255 C CA -0.606 58.383 59.018 -0.049 0.000 2.161 255 C CB 0.960 28.663 27.740 -0.062 0.000 2.515 255 C HN 0.449 nan 8.230 nan 0.000 0.565 256 L N 5.333 126.512 121.223 -0.074 0.000 2.325 256 L HA 0.608 4.947 4.340 -0.002 0.000 0.281 256 L C -0.832 175.987 176.870 -0.085 0.000 1.004 256 L CA -0.262 54.495 54.840 -0.138 0.000 0.823 256 L CB 0.832 42.743 42.059 -0.247 0.000 1.236 256 L HN 0.638 nan 8.230 nan 0.000 0.415 257 L N 4.610 125.807 121.223 -0.043 0.000 2.282 257 L HA 0.455 4.794 4.340 -0.002 0.000 0.288 257 L C -0.040 176.829 176.870 -0.000 0.000 1.033 257 L CA -0.486 54.398 54.840 0.073 0.000 0.807 257 L CB 1.585 43.708 42.059 0.107 0.000 1.209 257 L HN 0.517 nan 8.230 nan 0.000 0.423 258 D N 1.626 121.991 120.400 -0.058 0.000 2.233 258 D HA 0.088 4.727 4.640 -0.002 0.000 0.240 258 D C 1.128 177.475 176.300 0.079 0.000 1.074 258 D CA -0.317 53.593 54.000 -0.149 0.000 0.838 258 D CB 2.085 42.475 40.800 -0.684 0.000 1.124 258 D HN 0.692 nan 8.370 nan 0.000 0.475 259 T N 0.312 114.919 114.554 0.088 0.000 3.077 259 T HA 0.023 4.372 4.350 -0.002 0.000 0.269 259 T C 1.324 176.096 174.700 0.121 0.000 1.146 259 T CA 0.581 62.758 62.100 0.128 0.000 1.091 259 T CB 0.023 68.920 68.868 0.048 0.000 0.892 259 T HN 0.369 nan 8.240 nan 0.000 0.533 260 G N -0.879 107.960 108.800 0.065 0.000 3.575 260 G HA2 0.212 4.171 3.960 -0.002 0.000 0.273 260 G HA3 0.212 4.171 3.960 -0.002 0.000 0.273 260 G C 0.651 175.558 174.900 0.011 0.000 1.053 260 G CA -0.415 44.691 45.100 0.011 0.000 0.803 260 G HN 0.622 nan 8.290 nan 0.000 0.528 261 H N -0.861 118.056 119.070 -0.255 0.000 2.672 261 H HA 0.281 4.837 4.556 -0.001 0.000 0.277 261 H C -0.290 174.582 175.328 -0.761 0.000 1.074 261 H CA -0.225 55.524 56.048 -0.498 0.000 1.173 261 H CB 0.807 30.231 29.762 -0.563 0.000 1.558 261 H HN 0.319 nan 8.280 nan 0.000 0.539 262 Y N -0.430 119.900 120.300 0.050 0.000 2.618 262 Y HA 0.187 4.736 4.550 -0.002 0.000 0.326 262 Y C 0.698 176.621 175.900 0.038 0.000 1.168 262 Y CA -0.967 57.150 58.100 0.028 0.000 1.269 262 Y CB 0.632 39.106 38.460 0.023 0.000 1.388 262 Y HN 0.111 nan 8.280 nan 0.000 0.528 263 H N 0.620 119.849 119.070 0.266 0.000 2.745 263 H HA 0.120 4.675 4.556 -0.002 0.000 0.373 263 H C -2.243 173.170 175.328 0.141 0.000 1.226 263 H CA -0.955 55.197 56.048 0.173 0.000 1.435 263 H CB -0.165 29.680 29.762 0.139 0.000 1.461 263 H HN 0.231 nan 8.280 nan 0.000 0.616 264 P HA -0.048 nan 4.420 nan 0.000 0.263 264 P C 0.062 177.436 177.300 0.122 0.000 1.195 264 P CA 0.744 63.933 63.100 0.149 0.000 0.762 264 P CB 0.401 32.169 31.700 0.113 0.000 0.799 265 T N -0.469 114.137 114.554 0.087 0.000 6.974 265 T HA -0.251 4.098 4.350 -0.002 0.000 0.287 265 T C 0.300 175.034 174.700 0.057 0.000 2.146 265 T CA 1.163 63.296 62.100 0.054 0.000 3.451 265 T CB -2.051 66.838 68.868 0.036 0.000 1.630 265 T HN 0.600 nan 8.240 nan 0.000 1.173 266 E N 1.085 121.347 120.200 0.102 0.000 2.289 266 E HA 0.393 4.742 4.350 -0.002 0.000 0.278 266 E C -0.446 176.171 176.600 0.028 0.000 1.032 266 E CA -0.002 56.452 56.400 0.089 0.000 0.854 266 E CB 0.707 30.527 29.700 0.199 0.000 1.046 266 E HN 0.172 nan 8.360 nan 0.000 0.409 267 T N 3.598 118.117 114.554 -0.058 0.000 2.812 267 T HA 0.189 4.538 4.350 -0.002 0.000 0.282 267 T C 0.783 175.381 174.700 -0.170 0.000 0.990 267 T CA -0.679 61.373 62.100 -0.081 0.000 0.960 267 T CB 1.573 70.411 68.868 -0.049 0.000 0.948 267 T HN 0.332 nan 8.240 nan 0.000 0.438 268 V N 3.306 123.126 119.914 -0.157 0.000 2.719 268 V HA -0.095 4.024 4.120 -0.002 0.000 0.252 268 V C 2.520 178.556 176.094 -0.097 0.000 1.065 268 V CA 2.041 64.236 62.300 -0.174 0.000 1.086 268 V CB -0.333 31.429 31.823 -0.102 0.000 0.700 268 V HN 1.005 nan 8.190 nan 0.000 0.467 269 S N 1.012 116.673 115.700 -0.064 0.000 2.382 269 S HA -0.242 4.228 4.470 -0.002 0.000 0.228 269 S C 1.787 176.364 174.600 -0.039 0.000 1.027 269 S CA 1.715 59.890 58.200 -0.041 0.000 0.991 269 S CB -0.722 62.460 63.200 -0.031 0.000 0.823 269 S HN 0.604 nan 8.310 nan 0.000 0.469 270 N N 1.627 120.299 118.700 -0.047 0.000 2.453 270 N HA -0.007 4.732 4.740 -0.002 0.000 0.183 270 N C 1.367 176.863 175.510 -0.023 0.000 1.041 270 N CA 0.922 53.952 53.050 -0.033 0.000 0.900 270 N CB -0.157 38.309 38.487 -0.035 0.000 0.961 270 N HN 0.528 nan 8.380 nan 0.000 0.443 271 K N -0.690 119.685 120.400 -0.041 0.000 2.352 271 K HA 0.166 4.485 4.320 -0.002 0.000 0.194 271 K C 1.549 178.157 176.600 0.013 0.000 1.038 271 K CA 0.125 56.404 56.287 -0.014 0.000 1.023 271 K CB 0.449 32.912 32.500 -0.062 0.000 0.840 271 K HN 0.198 nan 8.250 nan 0.000 0.519 272 I N 1.645 122.212 120.570 -0.005 0.000 2.163 272 I HA -0.300 3.869 4.170 -0.002 0.000 0.240 272 I C 2.518 178.647 176.117 0.020 0.000 1.081 272 I CA 1.433 62.734 61.300 0.003 0.000 1.353 272 I CB -0.260 37.732 38.000 -0.012 0.000 1.054 272 I HN 0.138 nan 8.210 nan 0.000 0.407 273 S N 1.320 117.026 115.700 0.010 0.000 2.370 273 S HA -0.228 4.241 4.470 -0.002 0.000 0.226 273 S C 2.249 176.875 174.600 0.043 0.000 1.033 273 S CA 1.047 59.253 58.200 0.009 0.000 1.011 273 S CB -0.879 62.318 63.200 -0.005 0.000 0.852 273 S HN 0.413 nan 8.310 nan 0.000 0.457 274 A N 2.508 125.374 122.820 0.077 0.000 1.902 274 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 274 A C 2.419 180.153 177.584 0.249 0.000 1.181 274 A CA 1.859 53.991 52.037 0.159 0.000 0.623 274 A CB -0.693 18.401 19.000 0.156 0.000 0.818 274 A HN 0.563 nan 8.150 nan 0.000 0.443 275 M N -0.564 119.154 119.600 0.196 0.000 2.132 275 M HA -0.009 4.470 4.480 -0.002 0.000 0.263 275 M C 2.148 178.609 176.300 0.270 0.000 1.065 275 M CA 1.127 56.593 55.300 0.278 0.000 1.122 275 M CB -1.269 31.397 32.600 0.110 0.000 1.365 275 M HN 0.358 nan 8.290 nan 0.000 0.411 276 L N 0.298 121.594 121.223 0.122 0.000 2.187 276 L HA -0.198 4.141 4.340 -0.002 0.000 0.213 276 L C 2.420 179.285 176.870 -0.009 0.000 1.100 276 L CA 0.847 55.721 54.840 0.057 0.000 0.765 276 L CB -0.641 41.423 42.059 0.008 0.000 0.904 276 L HN 0.294 nan 8.230 nan 0.000 0.437 277 L N -1.643 119.534 121.223 -0.078 0.000 2.275 277 L HA -0.167 4.172 4.340 -0.002 0.000 0.215 277 L C 1.500 177.987 176.870 -0.639 0.000 1.119 277 L CA 1.266 55.874 54.840 -0.387 0.000 0.790 277 L CB -0.105 41.606 42.059 -0.580 0.000 0.919 277 L HN 0.242 nan 8.230 nan 0.000 0.443 278 F N -3.214 116.741 119.950 0.009 0.000 2.817 278 F HA 0.200 4.726 4.527 -0.001 0.000 0.333 278 F C 0.264 175.939 175.800 -0.208 0.000 1.085 278 F CA -0.550 57.391 58.000 -0.099 0.000 1.170 278 F CB 0.467 39.384 39.000 -0.139 0.000 1.066 278 F HN -0.060 nan 8.300 nan 0.000 0.564 279 H N -0.411 118.730 119.070 0.119 0.000 2.589 279 H HA 0.229 4.784 4.556 -0.002 0.000 0.351 279 H C 0.305 175.646 175.328 0.021 0.000 1.074 279 H CA -0.765 55.325 56.048 0.069 0.000 1.203 279 H CB 1.327 31.133 29.762 0.073 0.000 1.558 279 H HN -0.185 nan 8.280 nan 0.000 0.522 280 D N 1.982 122.453 120.400 0.119 0.000 2.104 280 D HA -0.111 4.528 4.640 -0.002 0.000 0.194 280 D C 0.101 176.437 176.300 0.060 0.000 0.994 280 D CA 1.707 55.742 54.000 0.058 0.000 0.830 280 D CB 0.448 41.266 40.800 0.031 0.000 0.959 280 D HN 0.432 nan 8.370 nan 0.000 0.452 281 K N -0.654 119.793 120.400 0.078 0.000 2.466 281 K HA 0.580 4.899 4.320 -0.002 0.000 0.260 281 K C -0.982 175.625 176.600 0.012 0.000 1.011 281 K CA -0.745 55.565 56.287 0.037 0.000 0.871 281 K CB 2.923 35.435 32.500 0.020 0.000 1.404 281 K HN -0.124 nan 8.250 nan 0.000 0.450 282 L N 0.834 122.046 121.223 -0.018 0.000 2.505 282 L HA 0.639 4.978 4.340 -0.002 0.000 0.259 282 L C -1.708 175.136 176.870 -0.042 0.000 0.952 282 L CA -0.464 54.341 54.840 -0.058 0.000 0.840 282 L CB 2.195 44.226 42.059 -0.047 0.000 1.358 282 L HN 0.898 nan 8.230 nan 0.000 0.409 283 A N 4.192 126.975 122.820 -0.062 0.000 2.356 283 A HA 0.844 5.163 4.320 -0.002 0.000 0.323 283 A C -1.675 175.866 177.584 -0.072 0.000 1.119 283 A CA -0.570 51.431 52.037 -0.060 0.000 0.790 283 A CB 2.042 20.988 19.000 -0.090 0.000 1.273 283 A HN 0.661 nan 8.150 nan 0.000 0.452 284 L N 1.681 122.884 121.223 -0.033 0.000 2.436 284 L HA 0.488 4.827 4.340 -0.002 0.000 0.268 284 L C -1.645 175.290 176.870 0.108 0.000 0.974 284 L CA -0.613 54.227 54.840 0.001 0.000 0.826 284 L CB 1.968 44.042 42.059 0.024 0.000 1.291 284 L HN 0.854 nan 8.230 nan 0.000 0.406 285 H N 3.305 122.348 119.070 -0.045 0.000 2.587 285 H HA 0.405 4.960 4.556 -0.002 0.000 0.325 285 H C -0.534 174.762 175.328 -0.053 0.000 1.012 285 H CA -0.417 55.593 56.048 -0.064 0.000 1.213 285 H CB 1.949 31.647 29.762 -0.108 0.000 1.431 285 H HN 0.356 nan 8.280 nan 0.000 0.492 286 V N 2.142 122.099 119.914 0.071 0.000 2.407 286 V HA 0.805 4.924 4.120 -0.002 0.000 0.278 286 V C 0.075 176.206 176.094 0.061 0.000 1.037 286 V CA -0.499 61.831 62.300 0.049 0.000 0.900 286 V CB 1.012 32.861 31.823 0.043 0.000 0.983 286 V HN 0.787 nan 8.190 nan 0.000 0.459 287 S N 4.074 119.793 115.700 0.032 0.000 2.607 287 S HA 0.665 5.134 4.470 -0.002 0.000 0.273 287 S C -0.707 173.863 174.600 -0.049 0.000 1.148 287 S CA -1.081 57.140 58.200 0.035 0.000 0.833 287 S CB 2.022 65.214 63.200 -0.014 0.000 1.130 287 S HN 1.128 nan 8.310 nan 0.000 0.470 288 R N 1.824 122.265 120.500 -0.099 0.000 2.204 288 R HA 0.458 4.797 4.340 -0.002 0.000 0.341 288 R C -2.657 173.554 176.300 -0.147 0.000 1.035 288 R CA -2.024 54.002 56.100 -0.123 0.000 0.887 288 R CB 0.723 30.932 30.300 -0.152 0.000 1.114 288 R HN 0.483 nan 8.270 nan 0.000 0.473 289 P HA 0.034 nan 4.420 nan 0.000 0.276 289 P C -0.782 176.402 177.300 -0.194 0.000 1.235 289 P CA -0.132 62.858 63.100 -0.183 0.000 0.772 289 P CB 1.377 33.015 31.700 -0.104 0.000 0.871 290 V N 5.837 125.609 119.914 -0.236 0.000 2.260 290 V HA 0.315 4.434 4.120 -0.002 0.000 0.263 290 V C 1.166 177.278 176.094 0.030 0.000 1.036 290 V CA -0.446 61.745 62.300 -0.181 0.000 0.874 290 V CB -0.376 31.199 31.823 -0.414 0.000 1.116 290 V HN 0.672 nan 8.190 nan 0.000 0.454 291 R N -0.251 120.297 120.500 0.080 0.000 3.621 291 R HA -0.145 4.194 4.340 -0.002 0.000 0.410 291 R C 0.360 176.899 176.300 0.399 0.000 0.541 291 R CA 2.000 58.227 56.100 0.212 0.000 1.518 291 R CB -1.054 29.369 30.300 0.204 0.000 2.022 291 R HN 0.775 nan 8.270 nan 0.000 0.356 292 W N 0.665 122.020 121.300 0.091 0.000 3.335 292 W HA 0.547 5.206 4.660 -0.001 0.000 0.335 292 W C -0.727 175.741 176.519 -0.086 0.000 1.164 292 W CA -0.899 56.492 57.345 0.076 0.000 1.010 292 W CB -0.113 29.401 29.460 0.090 0.000 1.524 292 W HN -0.167 nan 8.180 nan 0.000 0.605 293 D N 1.241 121.363 120.400 -0.463 0.000 2.541 293 D HA 0.104 4.743 4.640 -0.002 0.000 0.231 293 D C 1.394 176.890 176.300 -1.339 0.000 1.163 293 D CA 0.422 54.010 54.000 -0.687 0.000 1.077 293 D CB 0.119 40.586 40.800 -0.555 0.000 1.110 293 D HN 0.387 nan 8.370 nan 0.000 0.499 294 S N 1.018 115.855 115.700 -1.437 0.000 2.496 294 S HA -0.062 4.407 4.470 -0.002 0.000 0.224 294 S C 0.450 174.514 174.600 -0.894 0.000 0.996 294 S CA -0.228 57.017 58.200 -1.592 0.000 0.927 294 S CB 0.061 62.765 63.200 -0.826 0.000 0.774 294 S HN 0.431 nan 8.310 nan 0.000 0.524 295 D N 1.851 121.842 120.400 -0.681 0.000 2.746 295 D HA -0.132 4.507 4.640 -0.002 0.000 0.241 295 D C -0.645 175.411 176.300 -0.406 0.000 1.140 295 D CA 0.885 54.526 54.000 -0.599 0.000 0.707 295 D CB -1.564 38.523 40.800 -1.188 0.000 1.034 295 D HN 0.583 nan 8.370 nan 0.000 0.423 296 H N -1.458 117.407 119.070 -0.343 0.000 2.505 296 H HA 0.405 4.960 4.556 -0.002 0.000 0.355 296 H C 0.690 175.770 175.328 -0.414 0.000 1.179 296 H CA -0.528 55.344 56.048 -0.292 0.000 1.343 296 H CB 0.809 30.424 29.762 -0.246 0.000 1.501 296 H HN -0.130 nan 8.280 nan 0.000 0.569 297 V N 2.458 122.076 119.914 -0.494 0.000 2.617 297 V HA -0.079 4.040 4.120 -0.002 0.000 0.304 297 V C 0.242 175.948 176.094 -0.648 0.000 1.040 297 V CA -0.136 61.493 62.300 -1.118 0.000 1.149 297 V CB 0.266 31.638 31.823 -0.752 0.000 0.914 297 V HN 0.454 nan 8.190 nan 0.000 0.487 298 V N 5.717 125.221 119.914 -0.684 0.000 2.557 298 V HA 0.116 4.235 4.120 -0.002 0.000 0.301 298 V C 0.847 176.832 176.094 -0.182 0.000 1.026 298 V CA 0.440 62.582 62.300 -0.264 0.000 1.137 298 V CB 0.602 32.369 31.823 -0.093 0.000 0.917 298 V HN 1.134 nan 8.190 nan 0.000 0.484 299 T N 2.756 117.241 114.554 -0.116 0.000 2.925 299 T HA 0.521 4.870 4.350 -0.002 0.000 0.285 299 T C -0.440 174.262 174.700 0.005 0.000 1.021 299 T CA -0.649 61.417 62.100 -0.056 0.000 1.042 299 T CB 1.242 70.067 68.868 -0.072 0.000 1.037 299 T HN 0.319 nan 8.240 nan 0.000 0.481 300 F N 4.142 124.013 119.950 -0.133 0.000 2.600 300 F HA 0.307 4.833 4.527 -0.002 0.000 0.345 300 F C -0.209 175.500 175.800 -0.151 0.000 1.271 300 F CA -1.344 56.564 58.000 -0.154 0.000 1.138 300 F CB -1.140 37.754 39.000 -0.177 0.000 1.449 300 F HN 0.762 nan 8.300 nan 0.000 0.645 301 D N 1.844 122.038 120.400 -0.344 0.000 2.689 301 D HA 0.210 4.850 4.640 -0.002 0.000 0.255 301 D C 0.578 176.651 176.300 -0.379 0.000 1.113 301 D CA -0.579 53.211 54.000 -0.351 0.000 1.115 301 D CB 0.344 41.026 40.800 -0.196 0.000 1.334 301 D HN 0.137 nan 8.370 nan 0.000 0.621 302 D N -0.655 119.582 120.400 -0.273 0.000 2.084 302 D HA -0.164 4.475 4.640 -0.002 0.000 0.194 302 D C 1.543 177.746 176.300 -0.160 0.000 0.990 302 D CA 1.474 55.339 54.000 -0.225 0.000 0.826 302 D CB -0.056 40.653 40.800 -0.151 0.000 0.971 302 D HN 0.600 nan 8.370 nan 0.000 0.453 303 E N 0.595 120.722 120.200 -0.121 0.000 2.110 303 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 303 E C 1.989 178.544 176.600 -0.074 0.000 0.988 303 E CA 0.416 56.768 56.400 -0.081 0.000 0.804 303 E CB -0.391 29.272 29.700 -0.061 0.000 0.745 303 E HN 0.101 nan 8.360 nan 0.000 0.458 304 L N 0.757 121.921 121.223 -0.098 0.000 2.046 304 L HA -0.091 4.249 4.340 -0.002 0.000 0.208 304 L C 2.225 179.069 176.870 -0.043 0.000 1.077 304 L CA 1.816 56.620 54.840 -0.061 0.000 0.747 304 L CB -0.401 41.625 42.059 -0.055 0.000 0.896 304 L HN 0.058 nan 8.230 nan 0.000 0.432 305 R N -0.888 119.536 120.500 -0.127 0.000 2.081 305 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 305 R C 2.204 178.544 176.300 0.067 0.000 1.131 305 R CA 1.436 57.510 56.100 -0.044 0.000 0.960 305 R CB -0.227 29.897 30.300 -0.292 0.000 0.856 305 R HN 0.332 nan 8.270 nan 0.000 0.436 306 E N 0.885 121.088 120.200 0.004 0.000 2.072 306 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 306 E C 1.756 178.366 176.600 0.016 0.000 0.985 306 E CA 1.028 57.440 56.400 0.019 0.000 0.801 306 E CB -0.089 29.605 29.700 -0.011 0.000 0.750 306 E HN 0.218 nan 8.360 nan 0.000 0.452 307 I N 0.323 120.895 120.570 0.004 0.000 2.127 307 I HA -0.342 3.827 4.170 -0.002 0.000 0.241 307 I C 2.328 178.457 176.117 0.020 0.000 1.075 307 I CA 1.345 62.647 61.300 0.004 0.000 1.334 307 I CB -0.390 37.611 38.000 0.001 0.000 1.040 307 I HN 0.181 nan 8.210 nan 0.000 0.405 308 A N 0.598 123.447 122.820 0.048 0.000 1.902 308 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 308 A C 2.308 179.921 177.584 0.049 0.000 1.181 308 A CA 1.394 53.469 52.037 0.063 0.000 0.623 308 A CB -0.903 18.168 19.000 0.118 0.000 0.818 308 A HN 0.383 nan 8.150 nan 0.000 0.443 309 L N -0.506 120.761 121.223 0.074 0.000 2.013 309 L HA -0.234 4.105 4.340 -0.002 0.000 0.212 309 L C 2.735 179.580 176.870 -0.041 0.000 1.073 309 L CA 1.572 56.439 54.840 0.046 0.000 0.753 309 L CB -0.485 41.624 42.059 0.084 0.000 0.890 309 L HN 0.379 nan 8.230 nan 0.000 0.432 310 E N 0.003 120.186 120.200 -0.028 0.000 2.077 310 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 310 E C 2.264 178.827 176.600 -0.062 0.000 0.989 310 E CA 1.288 57.657 56.400 -0.051 0.000 0.800 310 E CB -0.185 29.497 29.700 -0.030 0.000 0.746 310 E HN 0.542 nan 8.360 nan 0.000 0.452 311 I N 0.416 120.963 120.570 -0.039 0.000 2.252 311 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 311 I C 2.415 178.495 176.117 -0.062 0.000 1.102 311 I CA 0.672 61.950 61.300 -0.036 0.000 1.385 311 I CB -0.203 37.790 38.000 -0.011 0.000 1.064 311 I HN -0.066 nan 8.210 nan 0.000 0.414 312 V N 0.571 120.440 119.914 -0.075 0.000 2.244 312 V HA -0.249 3.871 4.120 -0.002 0.000 0.244 312 V C 2.546 178.507 176.094 -0.221 0.000 1.042 312 V CA 1.762 63.996 62.300 -0.109 0.000 1.006 312 V CB -0.693 31.095 31.823 -0.057 0.000 0.641 312 V HN 0.318 nan 8.190 nan 0.000 0.446 313 R N 0.539 120.811 120.500 -0.380 0.000 2.139 313 R HA -0.163 4.176 4.340 -0.002 0.000 0.243 313 R C 1.572 177.722 176.300 -0.250 0.000 1.145 313 R CA 1.704 57.511 56.100 -0.490 0.000 0.976 313 R CB -0.260 29.789 30.300 -0.419 0.000 0.866 313 R HN 0.540 nan 8.270 nan 0.000 0.449 314 N N 0.660 119.261 118.700 -0.164 0.000 2.322 314 N HA -0.050 4.689 4.740 -0.002 0.000 0.194 314 N C -0.597 174.861 175.510 -0.087 0.000 1.126 314 N CA 0.310 53.295 53.050 -0.108 0.000 0.845 314 N CB 0.209 38.649 38.487 -0.079 0.000 0.976 314 N HN 0.069 nan 8.380 nan 0.000 0.475 315 D N 0.025 120.367 120.400 -0.096 0.000 2.737 315 D HA -0.209 4.430 4.640 -0.002 0.000 0.238 315 D C -0.071 176.199 176.300 -0.050 0.000 1.157 315 D CA 0.698 54.657 54.000 -0.068 0.000 0.694 315 D CB -1.056 39.708 40.800 -0.061 0.000 1.021 315 D HN 0.377 nan 8.370 nan 0.000 0.420 316 A N 0.773 123.566 122.820 -0.046 0.000 2.609 316 A HA 0.353 4.672 4.320 -0.002 0.000 0.286 316 A C 1.969 179.541 177.584 -0.019 0.000 1.138 316 A CA -0.229 51.790 52.037 -0.030 0.000 0.960 316 A CB 0.092 19.075 19.000 -0.029 0.000 1.208 316 A HN 0.353 nan 8.150 nan 0.000 0.541 317 L N -0.509 120.703 121.223 -0.019 0.000 2.261 317 L HA -0.148 4.191 4.340 -0.002 0.000 0.216 317 L C 0.980 177.849 176.870 -0.001 0.000 1.114 317 L CA 1.039 55.875 54.840 -0.006 0.000 0.777 317 L CB -0.101 41.955 42.059 -0.005 0.000 0.910 317 L HN 0.241 nan 8.230 nan 0.000 0.440 318 D N -0.933 119.464 120.400 -0.005 0.000 2.349 318 D HA 0.050 4.689 4.640 -0.002 0.000 0.214 318 D C 1.859 178.158 176.300 -0.001 0.000 1.063 318 D CA 0.300 54.299 54.000 -0.002 0.000 0.847 318 D CB 0.389 41.185 40.800 -0.007 0.000 0.933 318 D HN 0.247 nan 8.370 nan 0.000 0.513 319 R N -0.323 120.176 120.500 -0.002 0.000 2.394 319 R HA 0.198 4.537 4.340 -0.002 0.000 0.220 319 R C -0.044 176.257 176.300 0.002 0.000 0.887 319 R CA 0.143 56.243 56.100 0.000 0.000 1.034 319 R CB 1.804 32.103 30.300 -0.002 0.000 1.179 319 R HN -0.087 nan 8.270 nan 0.000 0.561 320 V N 3.016 122.931 119.914 0.003 0.000 2.313 320 V HA 0.221 4.340 4.120 -0.002 0.000 0.278 320 V C -0.540 175.562 176.094 0.015 0.000 1.017 320 V CA -0.740 61.563 62.300 0.004 0.000 0.823 320 V CB 1.539 33.362 31.823 0.001 0.000 1.010 320 V HN 0.034 nan 8.190 nan 0.000 0.443 321 L N 6.749 127.981 121.223 0.016 0.000 2.385 321 L HA 0.375 4.714 4.340 -0.002 0.000 0.285 321 L C 0.096 176.997 176.870 0.052 0.000 1.125 321 L CA 0.454 55.314 54.840 0.032 0.000 0.890 321 L CB -0.065 42.012 42.059 0.030 0.000 1.251 321 L HN 0.448 nan 8.230 nan 0.000 0.445 322 I N 2.631 123.236 120.570 0.058 0.000 2.342 322 I HA 0.542 4.711 4.170 -0.002 0.000 0.291 322 I C 0.911 177.075 176.117 0.078 0.000 1.010 322 I CA -0.065 61.275 61.300 0.067 0.000 1.308 322 I CB 1.118 39.149 38.000 0.052 0.000 1.400 322 I HN 0.628 nan 8.210 nan 0.000 0.488 323 G N 6.244 115.116 108.800 0.120 0.000 2.658 323 G HA2 0.783 4.742 3.960 -0.002 0.000 0.292 323 G HA3 0.783 4.742 3.960 -0.002 0.000 0.292 323 G C -1.082 173.775 174.900 -0.071 0.000 1.320 323 G CA -0.746 44.383 45.100 0.048 0.000 0.933 323 G HN 0.400 nan 8.290 nan 0.000 0.476 324 L N 0.116 121.186 121.223 -0.254 0.000 2.334 324 L HA 0.647 4.987 4.340 -0.002 0.000 0.270 324 L C -0.964 175.406 176.870 -0.834 0.000 1.018 324 L CA -0.921 53.711 54.840 -0.346 0.000 0.811 324 L CB 2.164 44.096 42.059 -0.211 0.000 1.271 324 L HN 0.368 nan 8.230 nan 0.000 0.443 325 D N 1.774 121.746 120.400 -0.714 0.000 2.616 325 D HA 0.493 5.133 4.640 -0.002 0.000 0.238 325 D C -1.501 174.522 176.300 -0.462 0.000 1.354 325 D CA -0.102 53.441 54.000 -0.763 0.000 0.970 325 D CB 1.232 41.869 40.800 -0.272 0.000 1.369 325 D HN 0.282 nan 8.370 nan 0.000 0.585 326 F N 0.817 120.513 119.950 -0.424 0.000 2.713 326 F HA 0.771 5.297 4.527 -0.002 0.000 0.311 326 F C -1.812 174.041 175.800 0.088 0.000 1.141 326 F CA -1.504 56.337 58.000 -0.264 0.000 0.939 326 F CB 1.010 39.870 39.000 -0.234 0.000 1.325 326 F HN -0.021 nan 8.300 nan 0.000 0.453 327 F N 0.192 120.282 119.950 0.234 0.000 2.828 327 F HA 0.505 5.031 4.527 -0.002 0.000 0.355 327 F C -1.338 174.487 175.800 0.043 0.000 1.200 327 F CA -1.251 56.840 58.000 0.152 0.000 1.062 327 F CB 1.053 40.135 39.000 0.137 0.000 1.351 327 F HN 0.511 nan 8.300 nan 0.000 0.504 328 D N 2.810 123.282 120.400 0.119 0.000 2.441 328 D HA 0.540 5.179 4.640 -0.002 0.000 0.231 328 D C 0.432 176.739 176.300 0.013 0.000 1.073 328 D CA -0.255 53.725 54.000 -0.032 0.000 0.850 328 D CB 2.022 42.758 40.800 -0.107 0.000 1.062 328 D HN 0.687 nan 8.370 nan 0.000 0.524 329 A N 2.612 125.461 122.820 0.050 0.000 2.251 329 A HA 0.049 4.368 4.320 -0.002 0.000 0.209 329 A C 1.502 179.131 177.584 0.076 0.000 1.187 329 A CA 0.472 52.553 52.037 0.074 0.000 0.823 329 A CB -0.116 18.951 19.000 0.112 0.000 0.846 329 A HN 0.449 nan 8.150 nan 0.000 0.486 330 S N -0.378 115.336 115.700 0.023 0.000 2.540 330 S HA 0.424 4.893 4.470 -0.002 0.000 0.218 330 S C 0.394 174.950 174.600 -0.073 0.000 0.977 330 S CA 0.075 58.306 58.200 0.050 0.000 0.918 330 S CB -0.909 62.316 63.200 0.041 0.000 0.806 330 S HN 0.720 nan 8.310 nan 0.000 0.496 331 I N -2.198 118.202 120.570 -0.284 0.000 3.174 331 I HA 0.539 4.708 4.170 -0.002 0.000 0.313 331 I C -0.573 174.994 176.117 -0.916 0.000 1.155 331 I CA -1.212 59.747 61.300 -0.569 0.000 0.977 331 I CB 1.310 39.154 38.000 -0.259 0.000 1.248 331 I HN -0.134 nan 8.210 nan 0.000 0.453 332 N N 2.433 120.569 118.700 -0.940 0.000 2.411 332 N HA 0.066 4.805 4.740 -0.002 0.000 0.261 332 N C 0.494 175.884 175.510 -0.200 0.000 1.248 332 N CA 0.366 53.117 53.050 -0.499 0.000 0.885 332 N CB 0.954 39.383 38.487 -0.097 0.000 1.062 332 N HN 0.697 nan 8.380 nan 0.000 0.471 333 R N 3.070 123.492 120.500 -0.130 0.000 2.148 333 R HA -0.023 4.317 4.340 -0.002 0.000 0.223 333 R C 1.447 177.622 176.300 -0.209 0.000 1.088 333 R CA 0.754 56.721 56.100 -0.220 0.000 0.985 333 R CB 0.070 30.225 30.300 -0.240 0.000 0.880 333 R HN 0.525 nan 8.270 nan 0.000 0.451 334 I N 0.668 121.262 120.570 0.040 0.000 2.333 334 I HA -0.109 4.060 4.170 -0.002 0.000 0.246 334 I C 2.380 178.617 176.117 0.200 0.000 1.106 334 I CA 1.046 62.473 61.300 0.213 0.000 1.411 334 I CB -0.714 37.419 38.000 0.221 0.000 1.082 334 I HN 0.074 nan 8.210 nan 0.000 0.420 335 A N 0.419 123.347 122.820 0.180 0.000 1.940 335 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 335 A C 2.530 180.179 177.584 0.108 0.000 1.176 335 A CA 2.007 54.187 52.037 0.238 0.000 0.631 335 A CB -1.071 18.119 19.000 0.317 0.000 0.814 335 A HN 0.396 nan 8.150 nan 0.000 0.446 336 A N -1.299 121.544 122.820 0.037 0.000 1.877 336 A HA -0.170 4.150 4.320 -0.002 0.000 0.216 336 A C 2.019 179.725 177.584 0.203 0.000 1.186 336 A CA 1.468 53.524 52.037 0.032 0.000 0.620 336 A CB -0.824 18.175 19.000 -0.001 0.000 0.822 336 A HN 0.732 nan 8.150 nan 0.000 0.443 337 W N 0.402 121.773 121.300 0.119 0.000 2.338 337 W HA -0.147 4.512 4.660 -0.000 0.000 0.304 337 W C 2.940 179.433 176.519 -0.044 0.000 1.212 337 W CA 2.027 59.406 57.345 0.056 0.000 1.264 337 W CB -1.332 28.089 29.460 -0.065 0.000 1.142 337 W HN 0.528 nan 8.180 nan 0.000 0.512 338 T N -1.089 113.519 114.554 0.090 0.000 2.896 338 T HA -0.097 4.252 4.350 -0.002 0.000 0.263 338 T C 1.937 176.418 174.700 -0.366 0.000 1.050 338 T CA 1.381 63.345 62.100 -0.227 0.000 1.140 338 T CB -0.275 68.359 68.868 -0.391 0.000 0.877 338 T HN 0.010 nan 8.240 nan 0.000 0.457 339 I N 1.667 122.059 120.570 -0.296 0.000 2.179 339 I HA 0.026 4.195 4.170 -0.002 0.000 0.242 339 I C 2.997 179.053 176.117 -0.102 0.000 1.088 339 I CA 1.444 62.637 61.300 -0.178 0.000 1.357 339 I CB -0.793 37.189 38.000 -0.030 0.000 1.051 339 I HN 0.450 nan 8.210 nan 0.000 0.409 340 G N 0.156 108.933 108.800 -0.038 0.000 2.433 340 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.216 340 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.216 340 G C 1.667 176.599 174.900 0.054 0.000 1.186 340 G CA 1.400 46.505 45.100 0.009 0.000 0.779 340 G HN 0.312 nan 8.290 nan 0.000 0.543 341 T N 0.428 115.017 114.554 0.059 0.000 2.867 341 T HA -0.022 4.327 4.350 -0.002 0.000 0.268 341 T C 2.426 177.094 174.700 -0.053 0.000 1.057 341 T CA 0.894 62.978 62.100 -0.027 0.000 1.136 341 T CB -0.066 68.732 68.868 -0.117 0.000 0.874 341 T HN 0.204 nan 8.240 nan 0.000 0.466 342 R N 0.922 121.385 120.500 -0.061 0.000 2.189 342 R HA 0.086 4.425 4.340 -0.002 0.000 0.218 342 R C 2.238 178.413 176.300 -0.208 0.000 1.074 342 R CA 0.617 56.709 56.100 -0.015 0.000 0.991 342 R CB -0.071 30.262 30.300 0.056 0.000 0.883 342 R HN 0.245 nan 8.270 nan 0.000 0.457 343 N N 0.038 118.644 118.700 -0.157 0.000 2.135 343 N HA -0.105 4.634 4.740 -0.002 0.000 0.186 343 N C 1.758 177.215 175.510 -0.089 0.000 1.027 343 N CA 1.075 54.033 53.050 -0.154 0.000 0.849 343 N CB -0.245 38.220 38.487 -0.037 0.000 1.002 343 N HN -0.044 nan 8.380 nan 0.000 0.425 344 V N 1.712 121.604 119.914 -0.037 0.000 2.332 344 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 344 V C 2.197 178.278 176.094 -0.022 0.000 1.055 344 V CA 1.290 63.590 62.300 0.000 0.000 1.038 344 V CB -0.409 31.420 31.823 0.010 0.000 0.651 344 V HN 0.253 nan 8.190 nan 0.000 0.450 345 I N -0.794 119.741 120.570 -0.059 0.000 2.286 345 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 345 I C 2.551 178.564 176.117 -0.174 0.000 1.104 345 I CA 1.348 62.634 61.300 -0.023 0.000 1.397 345 I CB -0.411 37.674 38.000 0.141 0.000 1.072 345 I HN 0.225 nan 8.210 nan 0.000 0.417 346 K N 1.021 121.110 120.400 -0.519 0.000 2.063 346 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 346 K C 2.266 178.720 176.600 -0.244 0.000 1.048 346 K CA 1.671 57.491 56.287 -0.778 0.000 0.928 346 K CB -0.254 31.402 32.500 -1.406 0.000 0.713 346 K HN 0.323 nan 8.250 nan 0.000 0.442 347 A N 1.364 124.184 122.820 -0.000 0.000 1.877 347 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 347 A C 2.127 179.841 177.584 0.218 0.000 1.186 347 A CA 1.332 53.547 52.037 0.296 0.000 0.620 347 A CB -0.719 18.431 19.000 0.250 0.000 0.822 347 A HN 0.177 nan 8.150 nan 0.000 0.443 348 L N -1.006 120.272 121.223 0.093 0.000 2.043 348 L HA -0.221 4.118 4.340 -0.002 0.000 0.212 348 L C 2.559 179.450 176.870 0.036 0.000 1.075 348 L CA 1.337 56.212 54.840 0.058 0.000 0.752 348 L CB -0.753 41.322 42.059 0.026 0.000 0.891 348 L HN 0.452 nan 8.230 nan 0.000 0.432 349 L N -0.126 121.099 121.223 0.002 0.000 1.989 349 L HA -0.261 4.078 4.340 -0.002 0.000 0.211 349 L C 2.443 179.327 176.870 0.023 0.000 1.071 349 L CA 1.803 56.626 54.840 -0.029 0.000 0.749 349 L CB -0.858 41.171 42.059 -0.050 0.000 0.890 349 L HN 0.204 nan 8.230 nan 0.000 0.431 350 F N 0.533 120.476 119.950 -0.011 0.000 2.120 350 F HA -0.241 4.285 4.527 -0.001 0.000 0.300 350 F C 2.169 177.984 175.800 0.025 0.000 1.095 350 F CA 1.860 59.895 58.000 0.059 0.000 1.249 350 F CB -0.685 38.428 39.000 0.189 0.000 0.995 350 F HN 0.147 nan 8.300 nan 0.000 0.480 351 A N 0.263 123.005 122.820 -0.130 0.000 1.968 351 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 351 A C 2.248 179.765 177.584 -0.111 0.000 1.169 351 A CA 1.516 53.450 52.037 -0.173 0.000 0.638 351 A CB -0.744 18.286 19.000 0.050 0.000 0.812 351 A HN 0.534 nan 8.150 nan 0.000 0.446 352 M N -0.728 118.812 119.600 -0.101 0.000 2.492 352 M HA 0.118 4.597 4.480 -0.002 0.000 0.262 352 M C 0.407 176.594 176.300 -0.189 0.000 1.090 352 M CA 0.849 56.098 55.300 -0.085 0.000 1.110 352 M CB -0.007 32.548 32.600 -0.074 0.000 1.407 352 M HN 0.234 nan 8.290 nan 0.000 0.470 353 L N 0.806 121.850 121.223 -0.300 0.000 3.034 353 L HA 0.327 4.666 4.340 -0.002 0.000 0.245 353 L C -0.433 176.202 176.870 -0.392 0.000 1.295 353 L CA -0.347 54.280 54.840 -0.356 0.000 1.068 353 L CB 0.139 41.885 42.059 -0.521 0.000 1.426 353 L HN 0.117 nan 8.230 nan 0.000 0.531 354 I N 1.803 121.966 120.570 -0.679 0.000 2.509 354 I HA 0.340 4.509 4.170 -0.002 0.000 0.293 354 I C -2.118 173.334 176.117 -1.109 0.000 1.020 354 I CA -2.184 58.450 61.300 -1.110 0.000 1.088 354 I CB 2.474 39.794 38.000 -1.134 0.000 1.267 354 I HN -0.077 nan 8.210 nan 0.000 0.430 355 P HA 0.119 nan 4.420 nan 0.000 0.237 355 P C 0.627 177.631 177.300 -0.494 0.000 1.788 355 P CA -0.032 62.691 63.100 -0.629 0.000 1.061 355 P CB -0.241 31.133 31.700 -0.545 0.000 1.967 356 H N 1.445 120.356 119.070 -0.265 0.000 2.319 356 H HA -0.179 4.376 4.556 -0.002 0.000 0.297 356 H C 1.864 177.089 175.328 -0.172 0.000 1.097 356 H CA 1.622 57.551 56.048 -0.198 0.000 1.285 356 H CB -0.290 29.376 29.762 -0.160 0.000 1.368 356 H HN 0.332 nan 8.280 nan 0.000 0.495 357 K N 0.749 121.119 120.400 -0.051 0.000 2.020 357 K HA -0.190 4.129 4.320 -0.002 0.000 0.212 357 K C 2.275 178.746 176.600 -0.216 0.000 1.050 357 K CA 1.909 58.135 56.287 -0.101 0.000 0.929 357 K CB 0.123 32.572 32.500 -0.086 0.000 0.714 357 K HN 0.458 nan 8.250 nan 0.000 0.443 358 Q N 0.115 119.726 119.800 -0.315 0.000 2.123 358 Q HA -0.112 4.227 4.340 -0.002 0.000 0.199 358 Q C 2.305 177.859 176.000 -0.744 0.000 0.966 358 Q CA 0.971 56.366 55.803 -0.680 0.000 0.845 358 Q CB -0.142 28.211 28.738 -0.642 0.000 0.907 358 Q HN 0.314 nan 8.270 nan 0.000 0.439 359 L N 0.887 121.937 121.223 -0.290 0.000 2.046 359 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 359 L C 2.441 179.337 176.870 0.043 0.000 1.077 359 L CA 1.286 56.142 54.840 0.027 0.000 0.747 359 L CB -0.283 41.789 42.059 0.021 0.000 0.896 359 L HN 0.146 nan 8.230 nan 0.000 0.432 360 K N 0.161 120.538 120.400 -0.038 0.000 2.009 360 K HA -0.209 4.110 4.320 -0.002 0.000 0.210 360 K C 2.019 178.605 176.600 -0.023 0.000 1.049 360 K CA 1.705 57.984 56.287 -0.014 0.000 0.929 360 K CB -0.112 32.368 32.500 -0.034 0.000 0.714 360 K HN 0.268 nan 8.250 nan 0.000 0.440 361 E N -0.462 119.656 120.200 -0.136 0.000 2.097 361 E HA -0.223 4.126 4.350 -0.002 0.000 0.196 361 E C 1.889 178.476 176.600 -0.022 0.000 1.000 361 E CA 1.263 57.578 56.400 -0.142 0.000 0.804 361 E CB -0.114 29.415 29.700 -0.285 0.000 0.740 361 E HN 0.410 nan 8.360 nan 0.000 0.454 362 W N 1.244 122.567 121.300 0.039 0.000 2.358 362 W HA -0.165 4.494 4.660 -0.001 0.000 0.303 362 W C 2.356 178.911 176.519 0.060 0.000 1.208 362 W CA 0.973 58.342 57.345 0.039 0.000 1.274 362 W CB -1.052 28.442 29.460 0.056 0.000 1.138 362 W HN 0.256 nan 8.180 nan 0.000 0.515 363 Q N 0.510 120.502 119.800 0.319 0.000 1.993 363 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 363 Q C 2.120 178.258 176.000 0.231 0.000 0.984 363 Q CA 1.854 57.845 55.803 0.313 0.000 0.837 363 Q CB -0.249 28.622 28.738 0.220 0.000 0.902 363 Q HN -0.006 nan 8.270 nan 0.000 0.423 364 E N -0.108 120.172 120.200 0.134 0.000 2.095 364 E HA -0.248 4.101 4.350 -0.002 0.000 0.212 364 E C 2.020 178.659 176.600 0.065 0.000 1.044 364 E CA 2.102 58.550 56.400 0.081 0.000 0.857 364 E CB -0.683 29.040 29.700 0.038 0.000 0.764 364 E HN 0.402 nan 8.360 nan 0.000 0.462 365 T N -1.218 113.376 114.554 0.068 0.000 2.951 365 T HA 0.054 4.403 4.350 -0.002 0.000 0.268 365 T C 1.164 175.836 174.700 -0.045 0.000 1.073 365 T CA 1.372 63.495 62.100 0.038 0.000 1.134 365 T CB -0.125 68.804 68.868 0.101 0.000 0.884 365 T HN 0.510 nan 8.240 nan 0.000 0.479 366 G N 1.834 110.555 108.800 -0.132 0.000 2.131 366 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.223 366 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.223 366 G C -0.043 174.412 174.900 -0.742 0.000 0.990 366 G CA 0.071 44.833 45.100 -0.563 0.000 0.671 366 G HN 0.500 nan 8.290 nan 0.000 0.521 367 D N 0.157 120.363 120.400 -0.323 0.000 2.639 367 D HA 0.368 5.007 4.640 -0.002 0.000 0.233 367 D C 1.290 177.529 176.300 -0.102 0.000 1.161 367 D CA -0.721 53.156 54.000 -0.205 0.000 1.003 367 D CB -0.488 40.261 40.800 -0.085 0.000 1.034 367 D HN 0.519 nan 8.370 nan 0.000 0.514 368 Y N 0.266 120.562 120.300 -0.007 0.000 2.439 368 Y HA -0.121 4.428 4.550 -0.002 0.000 0.292 368 Y C 2.387 178.251 175.900 -0.060 0.000 1.130 368 Y CA 0.326 58.420 58.100 -0.010 0.000 1.254 368 Y CB 0.146 38.608 38.460 0.004 0.000 1.000 368 Y HN 0.187 nan 8.280 nan 0.000 0.554 369 T N 0.143 114.704 114.554 0.011 0.000 2.708 369 T HA -0.171 4.178 4.350 -0.002 0.000 0.266 369 T C 1.848 176.457 174.700 -0.152 0.000 1.037 369 T CA 1.402 63.467 62.100 -0.058 0.000 1.146 369 T CB -0.183 68.632 68.868 -0.088 0.000 0.865 369 T HN 0.335 nan 8.240 nan 0.000 0.435 370 R N 0.355 120.654 120.500 -0.336 0.000 2.090 370 R HA 0.104 4.443 4.340 -0.002 0.000 0.228 370 R C 2.729 178.778 176.300 -0.419 0.000 1.110 370 R CA 0.797 56.520 56.100 -0.628 0.000 0.973 370 R CB -0.181 29.251 30.300 -1.447 0.000 0.869 370 R HN 0.266 nan 8.270 nan 0.000 0.440 371 R N 0.920 121.348 120.500 -0.120 0.000 2.083 371 R HA -0.183 4.156 4.340 -0.002 0.000 0.237 371 R C 2.140 178.483 176.300 0.071 0.000 1.137 371 R CA 1.510 57.700 56.100 0.149 0.000 0.951 371 R CB -0.351 30.105 30.300 0.260 0.000 0.851 371 R HN 0.120 nan 8.270 nan 0.000 0.434 372 L N 0.902 122.148 121.223 0.039 0.000 1.994 372 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 372 L C 2.393 179.270 176.870 0.012 0.000 1.071 372 L CA 2.281 57.135 54.840 0.024 0.000 0.745 372 L CB -0.968 41.104 42.059 0.021 0.000 0.892 372 L HN 0.295 nan 8.230 nan 0.000 0.431 373 A N -0.907 121.901 122.820 -0.020 0.000 1.883 373 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 373 A C 2.393 180.001 177.584 0.040 0.000 1.186 373 A CA 2.767 54.800 52.037 -0.005 0.000 0.624 373 A CB -1.416 17.557 19.000 -0.044 0.000 0.822 373 A HN 0.545 nan 8.150 nan 0.000 0.444 374 V N -1.207 118.732 119.914 0.041 0.000 2.649 374 V HA -0.044 4.075 4.120 -0.002 0.000 0.248 374 V C 2.161 178.303 176.094 0.080 0.000 1.054 374 V CA 1.602 63.968 62.300 0.109 0.000 1.073 374 V CB -0.589 31.342 31.823 0.180 0.000 0.699 374 V HN 0.454 nan 8.190 nan 0.000 0.463 375 L N 0.136 121.382 121.223 0.039 0.000 2.043 375 L HA -0.131 4.208 4.340 -0.002 0.000 0.212 375 L C 3.035 179.964 176.870 0.098 0.000 1.075 375 L CA 2.157 57.019 54.840 0.035 0.000 0.752 375 L CB -0.762 41.319 42.059 0.036 0.000 0.891 375 L HN 0.338 nan 8.230 nan 0.000 0.432 376 E N -0.142 120.107 120.200 0.081 0.000 2.072 376 E HA -0.182 4.167 4.350 -0.002 0.000 0.191 376 E C 2.149 178.812 176.600 0.106 0.000 0.985 376 E CA 0.936 57.385 56.400 0.082 0.000 0.801 376 E CB -0.130 29.602 29.700 0.052 0.000 0.750 376 E HN 0.473 nan 8.360 nan 0.000 0.452 377 E N 0.018 120.286 120.200 0.113 0.000 2.150 377 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 377 E C 1.954 178.581 176.600 0.046 0.000 0.985 377 E CA 0.339 56.802 56.400 0.106 0.000 0.814 377 E CB -0.329 29.450 29.700 0.132 0.000 0.752 377 E HN 0.283 nan 8.360 nan 0.000 0.466 378 F N 1.704 121.561 119.950 -0.155 0.000 2.333 378 F HA -0.127 4.399 4.527 -0.002 0.000 0.300 378 F C 2.145 178.023 175.800 0.129 0.000 1.083 378 F CA 1.001 58.859 58.000 -0.237 0.000 1.395 378 F CB 0.020 38.782 39.000 -0.396 0.000 1.056 378 F HN -0.058 nan 8.300 nan 0.000 0.529 379 K N -0.644 119.924 120.400 0.280 0.000 2.360 379 K HA -0.137 4.182 4.320 -0.002 0.000 0.201 379 K C 1.494 178.207 176.600 0.188 0.000 1.046 379 K CA 1.678 58.100 56.287 0.226 0.000 0.940 379 K CB -0.476 32.088 32.500 0.106 0.000 0.748 379 K HN 0.319 nan 8.250 nan 0.000 0.465 380 T N -2.788 111.875 114.554 0.183 0.000 3.129 380 T HA 0.127 4.476 4.350 -0.002 0.000 0.267 380 T C 0.080 174.880 174.700 0.167 0.000 1.018 380 T CA -0.597 61.593 62.100 0.150 0.000 0.903 380 T CB -0.150 68.772 68.868 0.090 0.000 1.067 380 T HN -0.123 nan 8.240 nan 0.000 0.549 381 Y N 3.265 123.527 120.300 -0.063 0.000 2.357 381 Y HA 0.358 4.907 4.550 -0.002 0.000 0.340 381 Y C -1.888 174.024 175.900 0.019 0.000 1.260 381 Y CA -2.219 55.769 58.100 -0.187 0.000 1.425 381 Y CB 0.653 38.837 38.460 -0.461 0.000 1.326 381 Y HN 0.063 nan 8.280 nan 0.000 0.580 382 P HA 0.039 nan 4.420 nan 0.000 0.230 382 P C 0.943 178.451 177.300 0.346 0.000 1.791 382 P CA 0.386 63.577 63.100 0.152 0.000 1.020 382 P CB -0.237 31.491 31.700 0.045 0.000 1.977 383 L N 0.980 122.441 121.223 0.397 0.000 2.079 383 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 383 L C 2.229 179.293 176.870 0.323 0.000 1.081 383 L CA 2.106 57.180 54.840 0.391 0.000 0.752 383 L CB -0.971 41.306 42.059 0.363 0.000 0.896 383 L HN 0.249 nan 8.230 nan 0.000 0.433 384 G N -0.594 108.371 108.800 0.274 0.000 2.491 384 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.218 384 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.218 384 G C 1.664 176.751 174.900 0.311 0.000 1.180 384 G CA 0.941 46.215 45.100 0.291 0.000 0.774 384 G HN 0.569 nan 8.290 nan 0.000 0.562 385 A N 0.415 123.400 122.820 0.275 0.000 1.940 385 A HA -0.009 4.310 4.320 -0.002 0.000 0.219 385 A C 2.368 180.183 177.584 0.385 0.000 1.176 385 A CA 1.671 53.881 52.037 0.288 0.000 0.631 385 A CB -0.327 18.823 19.000 0.250 0.000 0.814 385 A HN 0.357 nan 8.150 nan 0.000 0.446 386 I N -1.884 118.933 120.570 0.412 0.000 2.353 386 I HA -0.193 3.976 4.170 -0.002 0.000 0.248 386 I C 2.314 178.661 176.117 0.383 0.000 1.119 386 I CA 0.910 62.476 61.300 0.444 0.000 1.417 386 I CB -0.388 37.809 38.000 0.329 0.000 1.078 386 I HN 0.713 nan 8.210 nan 0.000 0.421 387 W N 1.880 123.273 121.300 0.154 0.000 2.402 387 W HA -0.160 4.499 4.660 -0.002 0.000 0.286 387 W C 1.940 178.546 176.519 0.145 0.000 1.221 387 W CA 1.262 58.684 57.345 0.130 0.000 1.257 387 W CB -0.228 29.270 29.460 0.062 0.000 1.120 387 W HN 0.210 nan 8.180 nan 0.000 0.551 388 N N 0.637 119.376 118.700 0.065 0.000 2.039 388 N HA -0.273 4.466 4.740 -0.002 0.000 0.193 388 N C 1.620 177.046 175.510 -0.139 0.000 1.044 388 N CA 1.686 54.677 53.050 -0.099 0.000 0.847 388 N CB -0.538 37.971 38.487 0.036 0.000 1.030 388 N HN -0.008 nan 8.380 nan 0.000 0.422 389 E N 0.989 121.142 120.200 -0.078 0.000 2.065 389 E HA -0.277 4.072 4.350 -0.002 0.000 0.201 389 E C 1.779 178.247 176.600 -0.219 0.000 1.016 389 E CA 1.482 57.732 56.400 -0.251 0.000 0.818 389 E CB -0.534 28.794 29.700 -0.620 0.000 0.749 389 E HN 0.423 nan 8.360 nan 0.000 0.453 390 Y N 0.236 120.395 120.300 -0.236 0.000 2.151 390 Y HA -0.304 4.244 4.550 -0.002 0.000 0.284 390 Y C 2.451 178.166 175.900 -0.309 0.000 1.166 390 Y CA 1.882 59.855 58.100 -0.211 0.000 1.163 390 Y CB -0.701 37.711 38.460 -0.079 0.000 0.974 390 Y HN 0.232 nan 8.280 nan 0.000 0.511 391 C N 0.486 119.495 119.300 -0.485 0.000 2.413 391 C HA -0.180 4.279 4.460 -0.002 0.000 0.276 391 C C 2.667 177.430 174.990 -0.380 0.000 1.248 391 C CA 1.229 59.910 59.018 -0.562 0.000 1.742 391 C CB -0.964 26.382 27.740 -0.656 0.000 2.017 391 C HN 0.583 nan 8.230 nan 0.000 0.481 392 E N 0.740 120.765 120.200 -0.292 0.000 2.023 392 E HA -0.197 4.152 4.350 -0.002 0.000 0.196 392 E C 2.317 178.780 176.600 -0.229 0.000 1.003 392 E CA 1.269 57.540 56.400 -0.216 0.000 0.809 392 E CB -0.437 29.154 29.700 -0.182 0.000 0.755 392 E HN 0.631 nan 8.360 nan 0.000 0.449 393 R N -0.204 120.135 120.500 -0.269 0.000 2.127 393 R HA -0.051 4.289 4.340 -0.002 0.000 0.238 393 R C 1.911 178.041 176.300 -0.283 0.000 1.134 393 R CA 1.018 56.968 56.100 -0.249 0.000 0.975 393 R CB -0.054 30.102 30.300 -0.241 0.000 0.865 393 R HN 0.149 nan 8.270 nan 0.000 0.447 394 M N 0.121 119.479 119.600 -0.403 0.000 2.431 394 M HA 0.055 4.534 4.480 -0.002 0.000 0.237 394 M C 0.114 176.259 176.300 -0.258 0.000 1.130 394 M CA 0.095 55.159 55.300 -0.394 0.000 1.002 394 M CB -0.769 31.442 32.600 -0.648 0.000 1.524 394 M HN 0.084 nan 8.290 nan 0.000 0.482 395 N N 0.949 119.520 118.700 -0.215 0.000 2.754 395 N HA -0.135 4.604 4.740 -0.002 0.000 0.248 395 N C -0.702 174.735 175.510 -0.121 0.000 1.093 395 N CA 0.714 53.678 53.050 -0.143 0.000 0.699 395 N CB -0.922 37.500 38.487 -0.109 0.000 1.016 395 N HN 0.341 nan 8.380 nan 0.000 0.552 396 V N -3.491 116.333 119.914 -0.150 0.000 3.019 396 V HA 0.919 5.038 4.120 -0.002 0.000 0.317 396 V C -2.244 173.802 176.094 -0.080 0.000 1.094 396 V CA -1.997 60.240 62.300 -0.104 0.000 1.000 396 V CB 1.833 33.578 31.823 -0.130 0.000 1.060 396 V HN -0.034 nan 8.190 nan 0.000 0.443 397 P HA 0.401 nan 4.420 nan 0.000 0.271 397 P C -0.293 177.035 177.300 0.047 0.000 1.218 397 P CA -0.054 63.077 63.100 0.051 0.000 0.780 397 P CB 0.352 32.147 31.700 0.158 0.000 0.901 398 I N -1.373 119.205 120.570 0.014 0.000 2.677 398 I HA 0.416 4.585 4.170 -0.002 0.000 0.305 398 I C 0.635 176.819 176.117 0.111 0.000 0.988 398 I CA -0.768 60.527 61.300 -0.008 0.000 1.260 398 I CB 0.492 38.460 38.000 -0.053 0.000 1.410 398 I HN 0.396 nan 8.210 nan 0.000 0.523 399 K N 1.878 122.373 120.400 0.159 0.000 1.939 399 K HA -0.288 4.031 4.320 -0.002 0.000 0.165 399 K C 0.933 177.683 176.600 0.249 0.000 1.508 399 K CA 1.900 58.315 56.287 0.213 0.000 0.525 399 K CB -0.991 31.577 32.500 0.113 0.000 0.615 399 K HN 0.824 nan 8.250 nan 0.000 0.888 400 E N 1.493 121.719 120.200 0.044 0.000 2.482 400 E HA -0.041 4.308 4.350 -0.002 0.000 0.196 400 E C 1.192 177.522 176.600 -0.449 0.000 1.047 400 E CA 0.929 57.181 56.400 -0.245 0.000 0.869 400 E CB -0.014 29.566 29.700 -0.200 0.000 0.836 400 E HN 0.350 nan 8.360 nan 0.000 0.520 401 E N 0.468 120.573 120.200 -0.159 0.000 2.401 401 E HA -0.144 4.205 4.350 -0.002 0.000 0.199 401 E C 0.993 177.547 176.600 -0.077 0.000 1.023 401 E CA 0.886 57.221 56.400 -0.108 0.000 0.859 401 E CB -0.153 29.541 29.700 -0.009 0.000 0.780 401 E HN 0.614 nan 8.360 nan 0.000 0.523 402 W N -0.772 120.542 121.300 0.024 0.000 2.678 402 W HA 0.010 4.669 4.660 -0.001 0.000 0.256 402 W C 1.063 177.606 176.519 0.040 0.000 1.280 402 W CA -0.159 57.202 57.345 0.026 0.000 1.345 402 W CB -0.429 29.049 29.460 0.030 0.000 1.118 402 W HN 0.054 nan 8.180 nan 0.000 0.629 403 L N 2.048 122.848 121.223 -0.706 0.000 2.217 403 L HA -0.040 4.299 4.340 -0.002 0.000 0.211 403 L C 2.409 179.171 176.870 -0.180 0.000 1.107 403 L CA 1.482 55.979 54.840 -0.573 0.000 0.783 403 L CB -0.959 40.632 42.059 -0.779 0.000 0.919 403 L HN -0.147 nan 8.230 nan 0.000 0.442 404 K N -0.679 119.646 120.400 -0.126 0.000 2.057 404 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 404 K C 1.959 178.583 176.600 0.040 0.000 1.049 404 K CA 1.167 57.436 56.287 -0.030 0.000 0.931 404 K CB 0.007 32.492 32.500 -0.026 0.000 0.714 404 K HN 0.202 nan 8.250 nan 0.000 0.440 405 E N 0.632 120.876 120.200 0.074 0.000 2.058 405 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 405 E C 2.109 178.812 176.600 0.172 0.000 0.997 405 E CA 1.228 57.702 56.400 0.124 0.000 0.801 405 E CB -0.251 29.533 29.700 0.140 0.000 0.746 405 E HN 0.351 nan 8.360 nan 0.000 0.450 406 I N 1.192 121.874 120.570 0.188 0.000 2.202 406 I HA -0.260 3.909 4.170 -0.002 0.000 0.242 406 I C 2.529 178.777 176.117 0.219 0.000 1.091 406 I CA 1.080 62.521 61.300 0.236 0.000 1.368 406 I CB -0.349 37.810 38.000 0.264 0.000 1.058 406 I HN 0.006 nan 8.210 nan 0.000 0.410 407 A N 1.094 123.995 122.820 0.135 0.000 1.873 407 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 407 A C 2.289 179.943 177.584 0.117 0.000 1.193 407 A CA 2.000 54.103 52.037 0.109 0.000 0.629 407 A CB -1.108 17.925 19.000 0.056 0.000 0.826 407 A HN 0.381 nan 8.150 nan 0.000 0.447 408 I N -2.274 118.366 120.570 0.116 0.000 2.113 408 I HA -0.349 3.820 4.170 -0.002 0.000 0.242 408 I C 2.459 178.666 176.117 0.149 0.000 1.057 408 I CA 2.280 63.649 61.300 0.116 0.000 1.314 408 I CB -0.417 37.651 38.000 0.114 0.000 1.022 408 I HN 0.544 nan 8.210 nan 0.000 0.408 409 Y N 0.990 121.337 120.300 0.077 0.000 2.352 409 Y HA -0.235 4.314 4.550 -0.001 0.000 0.292 409 Y C 2.484 178.436 175.900 0.088 0.000 1.136 409 Y CA 1.709 59.862 58.100 0.087 0.000 1.227 409 Y CB -0.129 38.397 38.460 0.111 0.000 0.991 409 Y HN 0.205 nan 8.280 nan 0.000 0.545 410 E N -0.145 120.141 120.200 0.142 0.000 2.047 410 E HA -0.204 4.146 4.350 -0.002 0.000 0.191 410 E C 2.091 178.689 176.600 -0.002 0.000 0.987 410 E CA 1.044 57.492 56.400 0.079 0.000 0.799 410 E CB 0.036 29.823 29.700 0.144 0.000 0.752 410 E HN 0.410 nan 8.360 nan 0.000 0.449 411 K N 0.538 120.944 120.400 0.011 0.000 1.978 411 K HA -0.180 4.139 4.320 -0.002 0.000 0.214 411 K C 2.081 178.655 176.600 -0.044 0.000 1.049 411 K CA 1.884 58.166 56.287 -0.009 0.000 0.939 411 K CB -0.052 32.452 32.500 0.008 0.000 0.721 411 K HN 0.101 nan 8.250 nan 0.000 0.441 412 E N -0.310 119.857 120.200 -0.055 0.000 2.268 412 E HA -0.127 4.222 4.350 -0.002 0.000 0.195 412 E C 1.532 178.051 176.600 -0.134 0.000 0.995 412 E CA 0.965 57.322 56.400 -0.071 0.000 0.836 412 E CB 0.385 30.063 29.700 -0.037 0.000 0.763 412 E HN 0.106 nan 8.360 nan 0.000 0.491 413 V N -0.446 119.325 119.914 -0.238 0.000 3.161 413 V HA -0.037 4.082 4.120 -0.002 0.000 0.221 413 V C 1.819 177.792 176.094 -0.202 0.000 1.296 413 V CA 0.048 62.174 62.300 -0.289 0.000 1.306 413 V CB -0.144 31.318 31.823 -0.602 0.000 1.171 413 V HN 0.101 nan 8.190 nan 0.000 0.513 414 L N 0.306 121.403 121.223 -0.209 0.000 2.056 414 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 414 L C 2.448 179.294 176.870 -0.039 0.000 1.078 414 L CA 1.647 56.444 54.840 -0.072 0.000 0.749 414 L CB -0.447 41.623 42.059 0.018 0.000 0.901 414 L HN 0.332 nan 8.230 nan 0.000 0.433 415 L N 0.075 121.270 121.223 -0.045 0.000 2.079 415 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 415 L C 2.119 178.967 176.870 -0.037 0.000 1.081 415 L CA 1.259 56.076 54.840 -0.039 0.000 0.752 415 L CB -0.206 41.833 42.059 -0.035 0.000 0.896 415 L HN 0.433 nan 8.230 nan 0.000 0.433 416 Q N 0.790 120.563 119.800 -0.045 0.000 2.387 416 Q HA 0.070 4.409 4.340 -0.002 0.000 0.211 416 Q C 0.062 176.045 176.000 -0.028 0.000 0.952 416 Q CA 0.433 56.214 55.803 -0.037 0.000 0.957 416 Q CB -0.140 28.572 28.738 -0.043 0.000 1.002 416 Q HN 0.578 nan 8.270 nan 0.000 0.502 417 R N 0.000 120.487 120.500 -0.022 0.000 2.786 417 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 417 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 417 R CB 0.000 30.302 30.300 0.004 0.000 0.687 417 R HN 0.000 nan 8.270 nan 0.000 0.535