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 2xlt_1_D DATA FIRST_RESID 7 DATA SEQUENCE ATRIAILGAG PSGMAQLRAF QSAQEKGAEI PELVCFEKQA DWGGQWNYTW DATA SEQUENCE RTGLDENGEP VHSSMYRYLW SNGPKECLEF ADYTFDEHFG KPIASYPPRE DATA SEQUENCE VLWDYIKGRV EKAGVRKYIR FNTAVRHVEF NEDSQTFTVT VQDHTTDTIY DATA SEQUENCE SAAFDYVVCC TGHFSTPYVP EFEGFEKFGG RILHAHDFRD ALEFKDKTVL DATA SEQUENCE LVGSSYSAED IGSQCYKYGA KKLISCYRTA PMGYKWPENW DERPNLVRVD DATA SEQUENCE TENAYFADGS SEKVDAIILC TGYIHHFPFL NDDLRLVTNN RLWPLNLYKG DATA SEQUENCE VVWEDNPKFF YIGMQDQWYS FNMFDAQAWY ARDVIMGRLP LPSKEEMKAD DATA SEQUENCE SMAWREKELT LVTAEEMYTY QGDYIQNLID MTDYPSFDIP ATNKTFLEWK DATA SEQUENCE HHKKENIMTF RDHSYRSLMT GTMAPKHHTP WIDALDDSLE AYLSDK 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.591 177.584 0.011 0.000 1.274 7 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 7 A CB 0.000 19.004 19.000 0.006 0.000 0.831 8 T N 0.933 115.510 114.554 0.037 0.000 2.940 8 T HA 0.493 4.843 4.350 0.000 0.000 0.309 8 T C -0.012 174.726 174.700 0.062 0.000 1.056 8 T CA 0.461 62.612 62.100 0.085 0.000 1.137 8 T CB 0.180 69.147 68.868 0.166 0.000 0.976 8 T HN 0.525 nan 8.240 nan 0.000 0.547 9 R N 3.729 124.304 120.500 0.125 0.000 2.532 9 R HA 0.541 4.881 4.340 0.000 0.000 0.297 9 R C -1.112 175.386 176.300 0.330 0.000 0.984 9 R CA -0.845 55.342 56.100 0.144 0.000 0.884 9 R CB 1.011 31.336 30.300 0.041 0.000 1.182 9 R HN 0.565 nan 8.270 nan 0.000 0.442 10 I N 2.729 123.416 120.570 0.195 0.000 2.433 10 I HA 0.464 4.634 4.170 0.000 0.000 0.292 10 I C 0.043 176.045 176.117 -0.192 0.000 1.001 10 I CA -0.997 60.325 61.300 0.036 0.000 1.119 10 I CB 1.531 39.366 38.000 -0.276 0.000 1.289 10 I HN 0.653 nan 8.210 nan 0.000 0.438 11 A N 7.532 130.013 122.820 -0.566 0.000 2.292 11 A HA 0.819 5.139 4.320 0.000 0.000 0.319 11 A C -0.386 176.899 177.584 -0.499 0.000 1.206 11 A CA -0.428 51.081 52.037 -0.880 0.000 0.835 11 A CB 0.547 18.736 19.000 -1.351 0.000 1.164 11 A HN 0.644 nan 8.150 nan 0.000 0.505 12 I N 3.129 123.451 120.570 -0.413 0.000 2.362 12 I HA 0.259 4.429 4.170 0.000 0.000 0.289 12 I C -0.754 175.228 176.117 -0.225 0.000 0.994 12 I CA -0.249 60.871 61.300 -0.299 0.000 1.158 12 I CB 1.584 39.430 38.000 -0.257 0.000 1.315 12 I HN 0.491 nan 8.210 nan 0.000 0.451 13 L N 6.749 127.852 121.223 -0.201 0.000 2.264 13 L HA 0.749 5.089 4.340 0.000 0.000 0.287 13 L C 0.459 177.265 176.870 -0.106 0.000 1.039 13 L CA -0.518 54.228 54.840 -0.158 0.000 0.829 13 L CB 0.668 42.583 42.059 -0.240 0.000 1.211 13 L HN 0.885 nan 8.230 nan 0.000 0.427 14 G N 2.579 111.326 108.800 -0.088 0.000 2.911 14 G HA2 0.133 4.093 3.960 0.000 0.000 0.686 14 G HA3 0.133 4.093 3.960 0.000 0.000 0.686 14 G C -0.396 174.480 174.900 -0.040 0.000 1.136 14 G CA -0.344 44.718 45.100 -0.064 0.000 0.764 14 G HN 0.869 nan 8.290 nan 0.000 0.626 15 A N 1.484 124.315 122.820 0.017 0.000 2.911 15 A HA 0.805 5.125 4.320 0.000 0.000 0.304 15 A C 1.229 178.929 177.584 0.194 0.000 1.144 15 A CA 1.065 53.172 52.037 0.117 0.000 0.988 15 A CB -0.154 18.960 19.000 0.191 0.000 1.141 15 A HN 2.164 nan 8.150 nan 0.000 0.552 16 G N -0.043 108.823 108.800 0.110 0.000 2.535 16 G HA2 0.443 4.404 3.960 0.000 0.000 0.282 16 G HA3 0.443 4.404 3.960 0.000 0.000 0.282 16 G C -1.269 173.682 174.900 0.085 0.000 1.350 16 G CA -1.176 44.014 45.100 0.149 0.000 1.039 16 G HN 0.099 nan 8.290 nan 0.000 0.509 17 P HA -0.130 nan 4.420 nan 0.000 0.217 17 P C 2.168 179.492 177.300 0.039 0.000 1.151 17 P CA 1.814 64.933 63.100 0.032 0.000 0.849 17 P CB 0.136 31.928 31.700 0.153 0.000 0.787 18 S N -0.883 114.767 115.700 -0.084 0.000 2.355 18 S HA -0.067 4.403 4.470 0.000 0.000 0.222 18 S C 2.205 176.787 174.600 -0.030 0.000 1.031 18 S CA 1.556 59.691 58.200 -0.108 0.000 0.993 18 S CB -1.387 61.658 63.200 -0.259 0.000 0.859 18 S HN 0.273 nan 8.310 nan 0.000 0.453 19 G N 1.366 110.145 108.800 -0.035 0.000 2.402 19 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 19 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 19 G C 1.392 176.274 174.900 -0.031 0.000 1.162 19 G CA 0.765 45.842 45.100 -0.038 0.000 0.777 19 G HN 0.394 nan 8.290 nan 0.000 0.539 20 M N 1.016 120.599 119.600 -0.028 0.000 2.080 20 M HA -0.045 4.435 4.480 0.000 0.000 0.260 20 M C 3.040 179.267 176.300 -0.122 0.000 1.068 20 M CA 1.623 56.864 55.300 -0.097 0.000 1.109 20 M CB -0.315 32.151 32.600 -0.222 0.000 1.342 20 M HN 0.282 nan 8.290 nan 0.000 0.405 21 A N -0.417 122.363 122.820 -0.066 0.000 1.908 21 A HA -0.249 4.071 4.320 0.000 0.000 0.218 21 A C 2.034 179.595 177.584 -0.038 0.000 1.181 21 A CA 2.019 54.058 52.037 0.002 0.000 0.627 21 A CB -0.738 18.356 19.000 0.158 0.000 0.818 21 A HN 0.476 nan 8.150 nan 0.000 0.445 22 Q N -0.145 119.624 119.800 -0.052 0.000 2.079 22 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 22 Q C 1.877 177.828 176.000 -0.083 0.000 0.974 22 Q CA 1.610 57.356 55.803 -0.096 0.000 0.840 22 Q CB -0.464 28.234 28.738 -0.068 0.000 0.898 22 Q HN 0.675 nan 8.270 nan 0.000 0.430 23 L N -0.236 120.941 121.223 -0.078 0.000 2.046 23 L HA -0.160 4.180 4.340 0.000 0.000 0.208 23 L C 2.514 179.314 176.870 -0.116 0.000 1.077 23 L CA 1.344 56.134 54.840 -0.083 0.000 0.747 23 L CB -0.439 41.603 42.059 -0.029 0.000 0.896 23 L HN 0.170 nan 8.230 nan 0.000 0.432 24 R N 0.879 121.284 120.500 -0.158 0.000 2.083 24 R HA -0.166 4.174 4.340 0.000 0.000 0.237 24 R C 2.189 178.247 176.300 -0.403 0.000 1.137 24 R CA 1.846 57.825 56.100 -0.201 0.000 0.951 24 R CB -0.825 29.371 30.300 -0.174 0.000 0.851 24 R HN 0.320 nan 8.270 nan 0.000 0.434 25 A N -0.323 122.057 122.820 -0.733 0.000 1.873 25 A HA -0.158 4.162 4.320 0.000 0.000 0.218 25 A C 2.211 179.236 177.584 -0.932 0.000 1.193 25 A CA 1.787 52.945 52.037 -1.465 0.000 0.629 25 A CB -0.971 17.213 19.000 -1.359 0.000 0.826 25 A HN 0.397 nan 8.150 nan 0.000 0.447 26 F N -0.165 119.452 119.950 -0.555 0.000 2.134 26 F HA -0.178 4.349 4.527 0.000 0.000 0.299 26 F C 2.711 178.324 175.800 -0.312 0.000 1.097 26 F CA 1.781 59.530 58.000 -0.417 0.000 1.264 26 F CB -0.315 38.443 39.000 -0.404 0.000 1.001 26 F HN 0.302 nan 8.300 nan 0.000 0.479 27 Q N 0.409 120.155 119.800 -0.090 0.000 2.084 27 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 27 Q C 2.194 178.154 176.000 -0.067 0.000 0.978 27 Q CA 1.930 57.708 55.803 -0.043 0.000 0.844 27 Q CB -0.299 28.434 28.738 -0.009 0.000 0.898 27 Q HN 0.336 nan 8.270 nan 0.000 0.426 28 S N 0.740 116.361 115.700 -0.133 0.000 2.383 28 S HA -0.126 4.344 4.470 0.000 0.000 0.229 28 S C 1.981 176.536 174.600 -0.076 0.000 1.030 28 S CA 1.154 59.309 58.200 -0.076 0.000 1.002 28 S CB -0.319 62.866 63.200 -0.026 0.000 0.829 28 S HN 0.574 nan 8.310 nan 0.000 0.467 29 A N 1.180 123.906 122.820 -0.158 0.000 1.898 29 A HA -0.162 4.158 4.320 0.000 0.000 0.216 29 A C 2.107 179.661 177.584 -0.050 0.000 1.181 29 A CA 1.617 53.586 52.037 -0.115 0.000 0.620 29 A CB -0.718 18.172 19.000 -0.183 0.000 0.819 29 A HN 0.551 nan 8.150 nan 0.000 0.442 30 Q N -0.537 119.242 119.800 -0.035 0.000 2.061 30 Q HA -0.287 4.053 4.340 0.000 0.000 0.204 30 Q C 2.025 178.024 176.000 -0.002 0.000 0.984 30 Q CA 2.155 57.953 55.803 -0.007 0.000 0.846 30 Q CB -0.189 28.554 28.738 0.009 0.000 0.902 30 Q HN 0.655 nan 8.270 nan 0.000 0.421 31 E N 0.719 120.918 120.200 -0.003 0.000 2.118 31 E HA -0.184 4.166 4.350 0.000 0.000 0.195 31 E C 1.305 177.909 176.600 0.007 0.000 0.992 31 E CA 1.583 57.986 56.400 0.005 0.000 0.804 31 E CB 0.035 29.739 29.700 0.007 0.000 0.741 31 E HN 0.279 nan 8.360 nan 0.000 0.458 32 K N -1.377 119.026 120.400 0.005 0.000 2.555 32 K HA 0.092 4.412 4.320 0.000 0.000 0.193 32 K C 0.887 177.490 176.600 0.005 0.000 1.032 32 K CA 0.539 56.832 56.287 0.009 0.000 1.004 32 K CB 0.202 32.711 32.500 0.014 0.000 0.804 32 K HN 0.338 nan 8.250 nan 0.000 0.496 33 G N 0.354 109.155 108.800 0.002 0.000 2.184 33 G HA2 -0.220 3.740 3.960 0.000 0.000 0.206 33 G HA3 -0.220 3.740 3.960 0.000 0.000 0.206 33 G C 0.088 174.988 174.900 0.000 0.000 0.995 33 G CA -0.124 44.977 45.100 0.002 0.000 0.651 33 G HN 0.417 nan 8.290 nan 0.000 0.511 34 A N -0.011 122.807 122.820 -0.005 0.000 2.322 34 A HA 0.711 5.031 4.320 0.000 0.000 0.269 34 A C 0.345 177.928 177.584 -0.003 0.000 1.094 34 A CA 0.290 52.323 52.037 -0.006 0.000 0.807 34 A CB 0.595 19.585 19.000 -0.017 0.000 1.047 34 A HN 0.567 nan 8.150 nan 0.000 0.487 35 E N 0.705 120.904 120.200 -0.001 0.000 2.290 35 E HA 0.404 4.754 4.350 0.000 0.000 0.277 35 E C -0.366 176.235 176.600 0.002 0.000 1.035 35 E CA -0.156 56.244 56.400 -0.000 0.000 0.873 35 E CB 0.249 29.950 29.700 0.001 0.000 1.029 35 E HN 0.537 nan 8.360 nan 0.000 0.419 36 I N 1.517 122.084 120.570 -0.004 0.000 2.750 36 I HA 0.641 4.811 4.170 0.000 0.000 0.308 36 I C -2.302 173.767 176.117 -0.081 0.000 1.016 36 I CA -2.764 58.533 61.300 -0.006 0.000 1.098 36 I CB 1.247 39.260 38.000 0.021 0.000 1.279 36 I HN 0.347 nan 8.210 nan 0.000 0.454 37 P HA 0.161 nan 4.420 nan 0.000 0.271 37 P C -0.936 176.214 177.300 -0.250 0.000 1.244 37 P CA -0.282 62.708 63.100 -0.184 0.000 0.793 37 P CB 0.348 31.901 31.700 -0.243 0.000 0.984 38 E N 0.141 120.248 120.200 -0.155 0.000 2.373 38 E HA 0.246 4.596 4.350 0.000 0.000 0.267 38 E C -0.499 175.974 176.600 -0.213 0.000 1.032 38 E CA -0.126 56.194 56.400 -0.133 0.000 0.889 38 E CB 0.232 29.904 29.700 -0.046 0.000 0.984 38 E HN 0.299 nan 8.360 nan 0.000 0.425 39 L N 2.487 123.553 121.223 -0.262 0.000 2.362 39 L HA 0.530 4.870 4.340 0.000 0.000 0.275 39 L C -0.818 175.951 176.870 -0.170 0.000 0.998 39 L CA -1.052 53.559 54.840 -0.381 0.000 0.820 39 L CB 1.755 43.326 42.059 -0.813 0.000 1.270 39 L HN 0.229 nan 8.230 nan 0.000 0.415 40 V N 1.513 121.313 119.914 -0.190 0.000 2.531 40 V HA 0.360 4.480 4.120 0.000 0.000 0.301 40 V C -0.662 175.083 176.094 -0.582 0.000 1.034 40 V CA -0.614 61.500 62.300 -0.310 0.000 0.865 40 V CB 2.128 33.835 31.823 -0.193 0.000 0.995 40 V HN 0.922 nan 8.190 nan 0.000 0.424 41 C N 6.391 125.349 119.300 -0.570 0.000 2.345 41 C HA 0.795 5.255 4.460 0.000 0.000 0.323 41 C C -0.673 173.931 174.990 -0.643 0.000 1.276 41 C CA -0.603 58.105 59.018 -0.516 0.000 1.543 41 C CB -0.268 27.293 27.740 -0.298 0.000 2.211 41 C HN 0.684 nan 8.230 nan 0.000 0.493 42 F N 4.037 123.839 119.950 -0.246 0.000 2.436 42 F HA 0.616 5.143 4.527 0.000 0.000 0.340 42 F C 0.240 175.903 175.800 -0.229 0.000 1.113 42 F CA -0.216 57.644 58.000 -0.232 0.000 1.022 42 F CB 1.417 40.276 39.000 -0.234 0.000 1.128 42 F HN 0.582 nan 8.300 nan 0.000 0.466 43 E N 2.275 122.452 120.200 -0.039 0.000 2.275 43 E HA 0.278 4.628 4.350 0.000 0.000 0.270 43 E C -0.044 176.600 176.600 0.072 0.000 0.882 43 E CA -0.803 55.580 56.400 -0.027 0.000 0.758 43 E CB 1.452 31.092 29.700 -0.100 0.000 1.195 43 E HN 0.595 nan 8.360 nan 0.000 0.419 44 K N 2.897 123.340 120.400 0.071 0.000 2.243 44 K HA 0.115 4.435 4.320 0.000 0.000 0.201 44 K C 0.342 177.026 176.600 0.140 0.000 1.051 44 K CA 0.330 56.683 56.287 0.111 0.000 0.970 44 K CB 0.225 32.776 32.500 0.085 0.000 0.755 44 K HN 0.471 nan 8.250 nan 0.000 0.465 45 Q N 0.086 119.975 119.800 0.147 0.000 2.407 45 Q HA 0.257 4.597 4.340 0.000 0.000 0.214 45 Q C 0.739 176.875 176.000 0.226 0.000 1.043 45 Q CA -0.014 55.879 55.803 0.150 0.000 0.983 45 Q CB 1.048 29.870 28.738 0.141 0.000 1.211 45 Q HN 0.345 nan 8.270 nan 0.000 0.564 46 A N 0.370 123.261 122.820 0.119 0.000 2.218 46 A HA 0.027 4.347 4.320 0.000 0.000 0.209 46 A C -0.014 177.412 177.584 -0.264 0.000 1.168 46 A CA 0.641 52.690 52.037 0.021 0.000 0.804 46 A CB 0.280 19.276 19.000 -0.007 0.000 0.834 46 A HN 0.652 nan 8.150 nan 0.000 0.482 47 D N -2.327 118.010 120.400 -0.104 0.000 2.615 47 D HA 0.467 5.107 4.640 0.000 0.000 0.267 47 D C -0.946 175.574 176.300 0.367 0.000 1.236 47 D CA -0.563 53.301 54.000 -0.227 0.000 0.839 47 D CB 0.802 41.630 40.800 0.046 0.000 1.380 47 D HN 0.160 nan 8.370 nan 0.000 0.433 48 W N 0.947 122.467 121.300 0.367 0.000 2.166 48 W HA 0.652 5.312 4.660 0.000 0.000 0.364 48 W C 0.788 177.611 176.519 0.507 0.000 1.344 48 W CA -0.640 56.970 57.345 0.443 0.000 1.471 48 W CB -0.725 28.967 29.460 0.386 0.000 1.220 48 W HN 0.733 nan 8.180 nan 0.000 0.666 49 G N -1.216 107.958 108.800 0.622 0.000 2.255 49 G HA2 0.255 4.215 3.960 0.000 0.000 0.196 49 G HA3 0.255 4.215 3.960 0.000 0.000 0.196 49 G C 1.045 176.223 174.900 0.463 0.000 0.998 49 G CA 0.667 46.120 45.100 0.589 0.000 0.656 49 G HN 2.035 nan 8.290 nan 0.000 0.490 50 G N 0.366 109.368 108.800 0.336 0.000 2.591 50 G HA2 -0.335 3.625 3.960 0.000 0.000 0.298 50 G HA3 -0.335 3.625 3.960 0.000 0.000 0.298 50 G C 1.111 176.166 174.900 0.259 0.000 1.195 50 G CA 1.357 46.610 45.100 0.255 0.000 0.989 50 G HN 1.003 nan 8.290 nan 0.000 0.551 51 Q N -0.313 119.624 119.800 0.229 0.000 2.197 51 Q HA -0.141 4.199 4.340 0.000 0.000 0.207 51 Q C 2.489 178.388 176.000 -0.170 0.000 0.984 51 Q CA 2.608 58.390 55.803 -0.035 0.000 0.869 51 Q CB -0.213 28.371 28.738 -0.258 0.000 0.906 51 Q HN 0.747 nan 8.270 nan 0.000 0.426 52 W N 0.931 122.278 121.300 0.078 0.000 2.800 52 W HA 0.004 4.664 4.660 0.000 0.000 0.249 52 W C 0.816 177.075 176.519 -0.432 0.000 1.294 52 W CA -0.305 57.035 57.345 -0.008 0.000 1.402 52 W CB -0.137 29.450 29.460 0.213 0.000 1.126 52 W HN 0.015 nan 8.180 nan 0.000 0.652 53 N N 1.190 119.728 118.700 -0.270 0.000 2.415 53 N HA -0.061 4.679 4.740 0.000 0.000 0.250 53 N C -0.849 174.461 175.510 -0.333 0.000 1.127 53 N CA -0.571 52.127 53.050 -0.587 0.000 0.945 53 N CB -0.301 38.105 38.487 -0.134 0.000 1.196 53 N HN 0.043 nan 8.380 nan 0.000 0.499 54 Y N 2.845 122.858 120.300 -0.478 0.000 2.480 54 Y HA 0.264 4.814 4.550 0.000 0.000 0.338 54 Y C 0.388 176.177 175.900 -0.185 0.000 1.220 54 Y CA 0.521 58.464 58.100 -0.262 0.000 1.430 54 Y CB 0.675 39.016 38.460 -0.199 0.000 1.311 54 Y HN 0.387 nan 8.280 nan 0.000 0.575 55 T N 7.018 120.951 114.554 -1.034 0.000 2.933 55 T HA 0.168 4.518 4.350 0.000 0.000 0.305 55 T C 0.389 174.498 174.700 -0.985 0.000 1.092 55 T CA -0.562 61.056 62.100 -0.804 0.000 1.008 55 T CB 0.258 68.787 68.868 -0.566 0.000 1.102 55 T HN 0.849 nan 8.240 nan 0.000 0.469 56 W N 4.405 125.438 121.300 -0.445 0.000 2.525 56 W HA 0.134 4.794 4.660 0.000 0.000 0.259 56 W C 0.308 176.710 176.519 -0.195 0.000 1.253 56 W CA -0.457 56.748 57.345 -0.233 0.000 1.262 56 W CB -0.574 28.855 29.460 -0.052 0.000 1.122 56 W HN 0.444 nan 8.180 nan 0.000 0.607 57 R N 1.145 121.082 120.500 -0.937 0.000 2.679 57 R HA 0.374 4.714 4.340 0.000 0.000 0.269 57 R C -0.347 175.719 176.300 -0.390 0.000 1.076 57 R CA 0.466 56.062 56.100 -0.839 0.000 1.160 57 R CB 0.861 30.561 30.300 -1.000 0.000 1.054 57 R HN -0.256 nan 8.270 nan 0.000 0.507 58 T N -0.473 113.937 114.554 -0.240 0.000 2.923 58 T HA 0.487 4.837 4.350 0.000 0.000 0.311 58 T C 0.355 175.016 174.700 -0.064 0.000 1.183 58 T CA 0.456 62.479 62.100 -0.130 0.000 1.020 58 T CB 1.729 70.567 68.868 -0.048 0.000 1.165 58 T HN 0.825 nan 8.240 nan 0.000 0.482 59 G N 2.833 111.632 108.800 -0.002 0.000 4.026 59 G HA2 -0.184 3.776 3.960 0.000 0.000 0.309 59 G HA3 -0.184 3.776 3.960 0.000 0.000 0.309 59 G C -0.974 173.943 174.900 0.028 0.000 1.411 59 G CA 0.194 45.318 45.100 0.040 0.000 1.037 59 G HN 0.744 nan 8.290 nan 0.000 0.687 60 L N 2.849 124.066 121.223 -0.010 0.000 2.342 60 L HA 0.652 4.992 4.340 0.000 0.000 0.271 60 L C 0.337 177.161 176.870 -0.076 0.000 1.008 60 L CA -0.484 54.344 54.840 -0.021 0.000 0.818 60 L CB 1.577 43.631 42.059 -0.009 0.000 1.296 60 L HN 0.866 nan 8.230 nan 0.000 0.427 61 D N 1.067 121.414 120.400 -0.089 0.000 2.469 61 D HA 0.063 4.703 4.640 0.000 0.000 0.278 61 D C 0.841 177.059 176.300 -0.137 0.000 1.231 61 D CA -0.226 53.684 54.000 -0.149 0.000 1.075 61 D CB 0.255 40.976 40.800 -0.131 0.000 1.121 61 D HN 0.598 nan 8.370 nan 0.000 0.571 62 E N -0.142 119.971 120.200 -0.144 0.000 2.333 62 E HA -0.223 4.127 4.350 0.000 0.000 0.198 62 E C 0.237 176.765 176.600 -0.119 0.000 1.007 62 E CA 1.008 57.351 56.400 -0.096 0.000 0.845 62 E CB -0.712 28.956 29.700 -0.054 0.000 0.766 62 E HN 0.569 nan 8.360 nan 0.000 0.507 63 N N -0.060 118.515 118.700 -0.209 0.000 2.236 63 N HA 0.191 4.931 4.740 0.000 0.000 0.196 63 N C 0.766 176.119 175.510 -0.262 0.000 1.114 63 N CA 0.348 53.175 53.050 -0.372 0.000 0.859 63 N CB 1.084 39.012 38.487 -0.932 0.000 0.982 63 N HN 0.327 nan 8.380 nan 0.000 0.493 64 G N 0.606 109.323 108.800 -0.137 0.000 2.143 64 G HA2 -0.243 3.717 3.960 0.000 0.000 0.249 64 G HA3 -0.243 3.717 3.960 0.000 0.000 0.249 64 G C -0.328 174.555 174.900 -0.028 0.000 0.981 64 G CA -0.160 44.904 45.100 -0.059 0.000 0.665 64 G HN 0.203 nan 8.290 nan 0.000 0.528 65 E N 0.843 121.013 120.200 -0.050 0.000 2.313 65 E HA 0.382 4.732 4.350 0.000 0.000 0.272 65 E C -2.327 174.294 176.600 0.034 0.000 1.038 65 E CA -2.207 54.206 56.400 0.023 0.000 0.863 65 E CB 0.635 30.361 29.700 0.044 0.000 1.060 65 E HN 0.116 nan 8.360 nan 0.000 0.402 66 P HA -0.086 nan 4.420 nan 0.000 0.261 66 P C -0.232 177.129 177.300 0.101 0.000 1.173 66 P CA 0.191 63.344 63.100 0.087 0.000 0.760 66 P CB 0.348 32.115 31.700 0.112 0.000 0.783 67 V N 3.704 123.671 119.914 0.090 0.000 2.585 67 V HA -0.082 4.038 4.120 0.000 0.000 0.296 67 V C 1.684 177.887 176.094 0.181 0.000 1.035 67 V CA 0.758 63.096 62.300 0.062 0.000 1.084 67 V CB 0.310 32.108 31.823 -0.041 0.000 0.953 67 V HN 0.698 nan 8.190 nan 0.000 0.483 68 H N 3.061 122.170 119.070 0.065 0.000 2.361 68 H HA 0.117 4.673 4.556 0.000 0.000 0.308 68 H C 1.692 177.107 175.328 0.146 0.000 1.053 68 H CA 1.337 57.452 56.048 0.113 0.000 1.377 68 H CB 0.265 30.065 29.762 0.064 0.000 1.434 68 H HN 0.639 nan 8.280 nan 0.000 0.548 69 S N -0.350 115.374 115.700 0.041 0.000 2.549 69 S HA 0.043 4.513 4.470 0.000 0.000 0.283 69 S C 0.797 175.318 174.600 -0.131 0.000 1.320 69 S CA 0.118 58.280 58.200 -0.064 0.000 1.058 69 S CB 0.604 63.732 63.200 -0.120 0.000 0.882 69 S HN 0.474 nan 8.310 nan 0.000 0.498 70 S N 4.372 120.038 115.700 -0.058 0.000 2.556 70 S HA 0.257 4.727 4.470 0.000 0.000 0.216 70 S C 0.467 175.090 174.600 0.039 0.000 0.970 70 S CA -0.174 58.058 58.200 0.052 0.000 0.912 70 S CB -0.083 63.300 63.200 0.304 0.000 0.790 70 S HN 0.681 nan 8.310 nan 0.000 0.504 71 M N 1.972 121.513 119.600 -0.098 0.000 2.255 71 M HA 0.357 4.837 4.480 0.000 0.000 0.336 71 M C -0.523 175.806 176.300 0.049 0.000 1.135 71 M CA -0.290 54.898 55.300 -0.187 0.000 1.145 71 M CB 0.734 33.174 32.600 -0.266 0.000 1.473 71 M HN 0.302 nan 8.290 nan 0.000 0.462 72 Y N -1.356 119.083 120.300 0.231 0.000 2.633 72 Y HA 0.680 5.230 4.550 0.000 0.000 0.339 72 Y C -0.297 175.621 175.900 0.030 0.000 1.045 72 Y CA -1.767 56.470 58.100 0.229 0.000 1.098 72 Y CB 0.446 39.059 38.460 0.255 0.000 1.296 72 Y HN 0.393 nan 8.280 nan 0.000 0.494 73 R N 0.657 121.111 120.500 -0.077 0.000 2.698 73 R HA -0.019 4.321 4.340 0.000 0.000 0.266 73 R C -0.792 175.243 176.300 -0.442 0.000 1.026 73 R CA 0.317 56.007 56.100 -0.683 0.000 1.102 73 R CB -0.669 28.840 30.300 -1.319 0.000 0.978 73 R HN 1.051 nan 8.270 nan 0.000 0.436 74 Y N -2.807 117.594 120.300 0.168 0.000 4.929 74 Y HA -0.276 4.274 4.550 0.000 0.000 0.253 74 Y C 0.567 176.801 175.900 0.558 0.000 0.946 74 Y CA -0.051 58.260 58.100 0.352 0.000 1.905 74 Y CB -2.391 36.190 38.460 0.203 0.000 1.400 74 Y HN 0.584 nan 8.280 nan 0.000 0.531 75 L N 1.266 122.798 121.223 0.515 0.000 2.513 75 L HA 0.169 4.509 4.340 0.000 0.000 0.272 75 L C -0.088 177.188 176.870 0.677 0.000 1.187 75 L CA 0.341 55.437 54.840 0.426 0.000 0.895 75 L CB 0.183 42.164 42.059 -0.130 0.000 1.147 75 L HN 0.187 nan 8.230 nan 0.000 0.483 76 W N 2.921 124.412 121.300 0.319 0.000 2.799 76 W HA 0.379 5.039 4.660 0.000 0.000 0.349 76 W C 0.190 176.881 176.519 0.288 0.000 1.100 76 W CA -1.314 56.198 57.345 0.278 0.000 1.174 76 W CB 1.049 30.685 29.460 0.294 0.000 1.427 76 W HN 0.437 nan 8.180 nan 0.000 0.547 77 S N 1.581 117.597 115.700 0.527 0.000 2.953 77 S HA -0.170 4.300 4.470 0.000 0.000 0.348 77 S C 1.208 176.124 174.600 0.527 0.000 1.215 77 S CA 0.982 59.450 58.200 0.447 0.000 1.019 77 S CB -0.121 63.247 63.200 0.281 0.000 0.726 77 S HN 0.582 nan 8.310 nan 0.000 0.503 78 N N 3.638 122.591 118.700 0.421 0.000 2.424 78 N HA 0.145 4.885 4.740 0.000 0.000 0.178 78 N C 0.691 176.560 175.510 0.598 0.000 1.060 78 N CA 0.023 53.387 53.050 0.522 0.000 0.901 78 N CB 0.109 38.821 38.487 0.375 0.000 0.979 78 N HN 0.517 nan 8.380 nan 0.000 0.451 79 G N 0.516 109.436 108.800 0.200 0.000 2.714 79 G HA2 0.501 4.461 3.960 0.000 0.000 0.292 79 G HA3 0.501 4.461 3.960 0.000 0.000 0.292 79 G C -3.088 171.553 174.900 -0.433 0.000 1.308 79 G CA -1.559 43.332 45.100 -0.348 0.000 0.964 79 G HN -0.122 nan 8.290 nan 0.000 0.484 80 P HA 0.126 nan 4.420 nan 0.000 0.268 80 P C 0.673 177.584 177.300 -0.649 0.000 1.204 80 P CA -0.188 62.364 63.100 -0.912 0.000 0.768 80 P CB 0.984 32.038 31.700 -1.077 0.000 0.842 81 K N 2.628 122.696 120.400 -0.554 0.000 2.209 81 K HA -0.197 4.123 4.320 0.000 0.000 0.204 81 K C 0.942 177.385 176.600 -0.261 0.000 1.048 81 K CA 1.587 57.621 56.287 -0.421 0.000 0.940 81 K CB -0.337 31.747 32.500 -0.693 0.000 0.729 81 K HN 0.154 nan 8.250 nan 0.000 0.451 82 E N 0.799 120.805 120.200 -0.324 0.000 2.209 82 E HA -0.134 4.216 4.350 0.000 0.000 0.196 82 E C 1.624 178.053 176.600 -0.286 0.000 0.993 82 E CA 1.370 57.641 56.400 -0.214 0.000 0.819 82 E CB -0.365 29.216 29.700 -0.199 0.000 0.745 82 E HN 0.416 nan 8.360 nan 0.000 0.477 83 C N 0.224 119.224 119.300 -0.499 0.000 2.562 83 C HA 0.133 4.593 4.460 0.000 0.000 0.266 83 C C 1.872 176.647 174.990 -0.359 0.000 1.382 83 C CA -0.003 58.645 59.018 -0.617 0.000 1.742 83 C CB -0.991 25.975 27.740 -1.290 0.000 1.812 83 C HN 0.484 nan 8.230 nan 0.000 0.559 84 L N -1.071 119.973 121.223 -0.299 0.000 2.966 84 L HA 0.403 4.743 4.340 0.000 0.000 0.262 84 L C 0.434 177.184 176.870 -0.201 0.000 1.165 84 L CA 0.150 54.816 54.840 -0.290 0.000 0.978 84 L CB -0.559 41.147 42.059 -0.588 0.000 1.337 84 L HN 0.147 nan 8.230 nan 0.000 0.563 85 E N 1.706 121.825 120.200 -0.134 0.000 2.452 85 E HA 0.061 4.411 4.350 0.000 0.000 0.261 85 E C -0.892 175.589 176.600 -0.198 0.000 0.987 85 E CA -0.296 55.980 56.400 -0.206 0.000 0.926 85 E CB 0.477 30.139 29.700 -0.062 0.000 0.934 85 E HN 0.266 nan 8.360 nan 0.000 0.452 86 F N 2.398 122.349 119.950 0.001 0.000 2.484 86 F HA 0.180 4.707 4.527 0.000 0.000 0.360 86 F C 1.262 176.982 175.800 -0.133 0.000 1.101 86 F CA -0.002 57.975 58.000 -0.037 0.000 1.251 86 F CB 0.842 39.827 39.000 -0.026 0.000 1.132 86 F HN 0.601 nan 8.300 nan 0.000 0.570 87 A N 1.665 124.465 122.820 -0.033 0.000 2.119 87 A HA -0.097 4.223 4.320 0.000 0.000 0.217 87 A C 1.514 178.966 177.584 -0.220 0.000 1.153 87 A CA 1.362 53.252 52.037 -0.246 0.000 0.692 87 A CB -0.662 18.058 19.000 -0.468 0.000 0.799 87 A HN 0.753 nan 8.150 nan 0.000 0.458 88 D N -3.540 116.773 120.400 -0.144 0.000 2.395 88 D HA 0.122 4.762 4.640 0.000 0.000 0.213 88 D C -0.380 175.980 176.300 0.099 0.000 1.110 88 D CA -0.215 53.735 54.000 -0.084 0.000 0.835 88 D CB -0.161 40.568 40.800 -0.118 0.000 0.965 88 D HN 0.318 nan 8.370 nan 0.000 0.505 89 Y N 1.329 121.625 120.300 -0.007 0.000 2.299 89 Y HA 0.219 4.769 4.550 0.000 0.000 0.327 89 Y C -0.751 175.234 175.900 0.142 0.000 1.187 89 Y CA -0.839 57.279 58.100 0.030 0.000 1.378 89 Y CB 0.257 38.669 38.460 -0.081 0.000 1.205 89 Y HN -0.052 nan 8.280 nan 0.000 0.441 90 T N 0.043 114.524 114.554 -0.121 0.000 2.849 90 T HA 0.260 4.610 4.350 0.000 0.000 0.284 90 T C 1.030 175.683 174.700 -0.078 0.000 1.004 90 T CA -0.283 61.780 62.100 -0.062 0.000 1.021 90 T CB 0.756 69.612 68.868 -0.019 0.000 1.013 90 T HN 0.363 nan 8.240 nan 0.000 0.527 91 F N 0.772 120.732 119.950 0.016 0.000 2.126 91 F HA -0.061 4.466 4.527 0.000 0.000 0.299 91 F C 2.354 178.219 175.800 0.108 0.000 1.096 91 F CA 1.562 59.566 58.000 0.007 0.000 1.255 91 F CB -0.696 38.236 39.000 -0.112 0.000 0.997 91 F HN 0.562 nan 8.300 nan 0.000 0.479 92 D N 0.077 120.601 120.400 0.206 0.000 2.116 92 D HA -0.239 4.401 4.640 0.000 0.000 0.193 92 D C 2.176 178.509 176.300 0.055 0.000 0.998 92 D CA 1.606 55.679 54.000 0.122 0.000 0.836 92 D CB -0.607 40.234 40.800 0.069 0.000 0.951 92 D HN 0.425 nan 8.370 nan 0.000 0.449 93 E N -0.483 119.693 120.200 -0.040 0.000 2.085 93 E HA -0.255 4.095 4.350 0.000 0.000 0.194 93 E C 2.067 178.561 176.600 -0.177 0.000 0.994 93 E CA 1.156 57.476 56.400 -0.133 0.000 0.801 93 E CB -0.010 29.545 29.700 -0.242 0.000 0.743 93 E HN 0.354 nan 8.360 nan 0.000 0.453 94 H N -1.265 117.608 119.070 -0.329 0.000 2.343 94 H HA -0.037 4.519 4.556 0.000 0.000 0.303 94 H C 1.273 176.438 175.328 -0.271 0.000 1.068 94 H CA 1.896 57.731 56.048 -0.356 0.000 1.359 94 H CB -0.086 29.467 29.762 -0.348 0.000 1.402 94 H HN 0.159 nan 8.280 nan 0.000 0.515 95 F N -0.587 119.377 119.950 0.023 0.000 2.754 95 F HA 0.251 4.778 4.527 0.000 0.000 0.297 95 F C 2.140 177.926 175.800 -0.024 0.000 1.122 95 F CA 0.686 58.680 58.000 -0.010 0.000 1.400 95 F CB 0.195 39.264 39.000 0.115 0.000 1.117 95 F HN 0.402 nan 8.300 nan 0.000 0.587 96 G N 1.227 110.096 108.800 0.115 0.000 2.175 96 G HA2 -0.342 3.618 3.960 0.000 0.000 0.265 96 G HA3 -0.342 3.618 3.960 0.000 0.000 0.265 96 G C 0.264 175.212 174.900 0.081 0.000 0.979 96 G CA 0.960 46.101 45.100 0.069 0.000 0.663 96 G HN 0.552 nan 8.290 nan 0.000 0.533 97 K N -1.701 118.769 120.400 0.116 0.000 2.615 97 K HA 0.674 4.994 4.320 0.000 0.000 0.291 97 K C -3.486 173.149 176.600 0.059 0.000 1.017 97 K CA -2.015 54.313 56.287 0.069 0.000 0.882 97 K CB 1.108 33.638 32.500 0.049 0.000 1.522 97 K HN -0.038 nan 8.250 nan 0.000 0.412 98 P HA 0.314 nan 4.420 nan 0.000 0.278 98 P C -0.745 176.507 177.300 -0.080 0.000 1.238 98 P CA -0.497 62.588 63.100 -0.024 0.000 0.794 98 P CB 0.455 32.141 31.700 -0.023 0.000 0.955 99 I N -1.693 118.789 120.570 -0.147 0.000 3.145 99 I HA 0.864 5.034 4.170 0.000 0.000 0.313 99 I C -0.353 175.656 176.117 -0.180 0.000 1.122 99 I CA -1.708 59.469 61.300 -0.205 0.000 0.987 99 I CB 1.952 39.757 38.000 -0.326 0.000 1.236 99 I HN 0.257 nan 8.210 nan 0.000 0.453 100 A N 1.996 124.732 122.820 -0.140 0.000 2.325 100 A HA 0.399 4.719 4.320 0.000 0.000 0.260 100 A C 0.953 178.484 177.584 -0.088 0.000 1.133 100 A CA 0.050 52.052 52.037 -0.059 0.000 0.801 100 A CB 0.126 19.131 19.000 0.008 0.000 1.092 100 A HN 0.819 nan 8.150 nan 0.000 0.504 101 S N -1.559 114.133 115.700 -0.013 0.000 2.528 101 S HA 0.131 4.601 4.470 0.000 0.000 0.219 101 S C -0.648 173.742 174.600 -0.350 0.000 0.985 101 S CA 0.688 58.786 58.200 -0.171 0.000 0.914 101 S CB -0.252 62.949 63.200 0.001 0.000 0.776 101 S HN 0.527 nan 8.310 nan 0.000 0.526 102 Y N 1.461 121.777 120.300 0.027 0.000 2.658 102 Y HA 0.380 4.930 4.550 0.000 0.000 0.362 102 Y C -2.906 172.920 175.900 -0.125 0.000 1.017 102 Y CA -2.782 55.359 58.100 0.070 0.000 1.134 102 Y CB 0.445 39.070 38.460 0.275 0.000 1.144 102 Y HN 0.048 nan 8.280 nan 0.000 0.655 103 P HA 0.145 nan 4.420 nan 0.000 0.271 103 P C -2.537 174.406 177.300 -0.595 0.000 1.218 103 P CA -1.439 61.178 63.100 -0.805 0.000 0.780 103 P CB 0.513 31.843 31.700 -0.617 0.000 0.901 104 P HA 0.017 nan 4.420 nan 0.000 0.268 104 P C 1.212 178.499 177.300 -0.022 0.000 1.208 104 P CA -0.024 62.777 63.100 -0.499 0.000 0.777 104 P CB 0.370 31.728 31.700 -0.571 0.000 0.875 105 R N 2.723 123.364 120.500 0.235 0.000 2.134 105 R HA -0.284 4.056 4.340 0.000 0.000 0.248 105 R C 1.793 178.357 176.300 0.439 0.000 1.143 105 R CA 2.230 58.603 56.100 0.455 0.000 0.957 105 R CB -0.492 29.986 30.300 0.297 0.000 0.867 105 R HN 0.541 nan 8.270 nan 0.000 0.441 106 E N -0.368 120.011 120.200 0.298 0.000 2.153 106 E HA -0.143 4.207 4.350 0.000 0.000 0.194 106 E C 1.890 178.723 176.600 0.387 0.000 0.988 106 E CA 1.350 57.991 56.400 0.402 0.000 0.811 106 E CB 0.178 30.060 29.700 0.303 0.000 0.746 106 E HN 0.287 nan 8.360 nan 0.000 0.466 107 V N 1.069 121.110 119.914 0.212 0.000 2.379 107 V HA -0.241 3.879 4.120 0.000 0.000 0.245 107 V C 2.377 178.688 176.094 0.363 0.000 1.044 107 V CA 1.270 63.711 62.300 0.235 0.000 1.036 107 V CB -0.370 31.375 31.823 -0.131 0.000 0.664 107 V HN 0.322 nan 8.190 nan 0.000 0.453 108 L N -1.526 119.845 121.223 0.247 0.000 2.093 108 L HA -0.178 4.162 4.340 0.000 0.000 0.208 108 L C 2.361 179.357 176.870 0.210 0.000 1.085 108 L CA 1.803 56.765 54.840 0.203 0.000 0.755 108 L CB -0.553 41.432 42.059 -0.123 0.000 0.904 108 L HN 0.523 nan 8.230 nan 0.000 0.435 109 W N 1.775 123.147 121.300 0.120 0.000 2.335 109 W HA -0.279 4.381 4.660 0.000 0.000 0.311 109 W C 2.202 178.767 176.519 0.076 0.000 1.213 109 W CA 1.946 59.370 57.345 0.132 0.000 1.274 109 W CB -0.456 29.172 29.460 0.279 0.000 1.148 109 W HN 0.243 nan 8.180 nan 0.000 0.498 110 D N -1.869 118.605 120.400 0.124 0.000 2.117 110 D HA -0.308 4.332 4.640 0.000 0.000 0.197 110 D C 2.147 178.339 176.300 -0.181 0.000 0.987 110 D CA 1.821 55.795 54.000 -0.044 0.000 0.829 110 D CB -0.617 40.315 40.800 0.220 0.000 0.961 110 D HN 0.192 nan 8.370 nan 0.000 0.460 111 Y N 1.525 121.652 120.300 -0.288 0.000 2.114 111 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 111 Y C 2.033 177.702 175.900 -0.384 0.000 1.143 111 Y CA 2.031 59.747 58.100 -0.640 0.000 1.135 111 Y CB -0.737 37.651 38.460 -0.119 0.000 0.980 111 Y HN 0.215 nan 8.280 nan 0.000 0.499 112 I N -1.305 119.026 120.570 -0.397 0.000 2.315 112 I HA -0.212 3.958 4.170 0.000 0.000 0.248 112 I C 2.035 177.793 176.117 -0.598 0.000 1.117 112 I CA 1.700 62.724 61.300 -0.460 0.000 1.404 112 I CB -0.571 37.157 38.000 -0.453 0.000 1.071 112 I HN 0.058 nan 8.210 nan 0.000 0.419 113 K N 1.694 121.734 120.400 -0.600 0.000 2.097 113 K HA -0.020 4.300 4.320 0.000 0.000 0.205 113 K C 2.285 178.548 176.600 -0.560 0.000 1.050 113 K CA 1.390 57.238 56.287 -0.733 0.000 0.938 113 K CB -0.544 31.597 32.500 -0.598 0.000 0.718 113 K HN 0.586 nan 8.250 nan 0.000 0.442 114 G N 1.707 110.241 108.800 -0.443 0.000 2.469 114 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 114 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 114 G C 1.503 176.036 174.900 -0.611 0.000 1.150 114 G CA 0.881 45.837 45.100 -0.240 0.000 0.763 114 G HN 0.250 nan 8.290 nan 0.000 0.561 115 R N 0.113 119.929 120.500 -1.140 0.000 2.073 115 R HA -0.077 4.263 4.340 0.000 0.000 0.234 115 R C 2.768 178.599 176.300 -0.782 0.000 1.134 115 R CA 2.009 57.241 56.100 -1.447 0.000 0.952 115 R CB -0.322 29.122 30.300 -1.428 0.000 0.850 115 R HN 0.398 nan 8.270 nan 0.000 0.433 116 V N -2.176 117.327 119.914 -0.686 0.000 2.951 116 V HA 0.001 4.121 4.120 0.000 0.000 0.255 116 V C 1.586 177.569 176.094 -0.186 0.000 1.088 116 V CA 1.217 63.231 62.300 -0.478 0.000 1.109 116 V CB -0.310 31.084 31.823 -0.714 0.000 0.724 116 V HN 0.252 nan 8.190 nan 0.000 0.471 117 E N 1.161 121.249 120.200 -0.186 0.000 2.051 117 E HA -0.230 4.120 4.350 0.000 0.000 0.192 117 E C 2.236 178.821 176.600 -0.025 0.000 0.991 117 E CA 1.741 58.163 56.400 0.036 0.000 0.799 117 E CB -0.226 29.489 29.700 0.026 0.000 0.748 117 E HN 0.665 nan 8.360 nan 0.000 0.449 118 K N 0.620 120.946 120.400 -0.123 0.000 2.097 118 K HA -0.101 4.219 4.320 0.000 0.000 0.205 118 K C 2.056 178.608 176.600 -0.080 0.000 1.050 118 K CA 1.093 57.326 56.287 -0.091 0.000 0.938 118 K CB -0.068 32.359 32.500 -0.121 0.000 0.718 118 K HN 0.091 nan 8.250 nan 0.000 0.442 119 A N 0.504 123.250 122.820 -0.123 0.000 2.015 119 A HA 0.032 4.352 4.320 0.000 0.000 0.219 119 A C 1.553 179.138 177.584 0.001 0.000 1.163 119 A CA 1.416 53.411 52.037 -0.069 0.000 0.646 119 A CB -0.753 18.184 19.000 -0.106 0.000 0.806 119 A HN 0.606 nan 8.150 nan 0.000 0.448 120 G N -1.460 107.354 108.800 0.024 0.000 2.160 120 G HA2 -0.240 3.720 3.960 0.000 0.000 0.251 120 G HA3 -0.240 3.720 3.960 0.000 0.000 0.251 120 G C 0.875 175.803 174.900 0.047 0.000 1.008 120 G CA 0.972 46.091 45.100 0.032 0.000 0.724 120 G HN 1.622 nan 8.290 nan 0.000 0.514 121 V N -2.187 117.818 119.914 0.152 0.000 3.623 121 V HA 0.330 4.450 4.120 0.000 0.000 0.271 121 V C 2.246 178.478 176.094 0.231 0.000 1.248 121 V CA 1.596 64.048 62.300 0.253 0.000 1.156 121 V CB -0.215 31.796 31.823 0.313 0.000 0.870 121 V HN 0.418 nan 8.190 nan 0.000 0.453 122 R N 2.325 122.933 120.500 0.180 0.000 2.139 122 R HA -0.209 4.131 4.340 0.000 0.000 0.243 122 R C 2.329 178.558 176.300 -0.119 0.000 1.145 122 R CA 2.149 58.207 56.100 -0.070 0.000 0.976 122 R CB -0.216 29.907 30.300 -0.297 0.000 0.866 122 R HN 0.824 nan 8.270 nan 0.000 0.449 123 K N -1.109 119.168 120.400 -0.205 0.000 2.360 123 K HA -0.172 4.148 4.320 0.000 0.000 0.201 123 K C 0.847 177.238 176.600 -0.347 0.000 1.046 123 K CA 1.434 57.538 56.287 -0.304 0.000 0.945 123 K CB -0.194 32.064 32.500 -0.404 0.000 0.750 123 K HN 0.266 nan 8.250 nan 0.000 0.464 124 Y N 1.388 121.619 120.300 -0.113 0.000 2.511 124 Y HA 0.269 4.819 4.550 0.000 0.000 0.279 124 Y C 0.690 176.435 175.900 -0.258 0.000 1.157 124 Y CA -0.331 57.668 58.100 -0.168 0.000 1.300 124 Y CB 0.119 38.482 38.460 -0.162 0.000 1.052 124 Y HN -0.054 nan 8.280 nan 0.000 0.529 125 I N 1.048 121.510 120.570 -0.180 0.000 2.359 125 I HA 0.285 4.455 4.170 0.000 0.000 0.294 125 I C -0.106 175.745 176.117 -0.443 0.000 0.987 125 I CA -0.640 60.400 61.300 -0.434 0.000 1.225 125 I CB 1.293 38.843 38.000 -0.749 0.000 1.366 125 I HN -0.151 nan 8.210 nan 0.000 0.466 126 R N 5.815 126.069 120.500 -0.410 0.000 2.233 126 R HA 0.422 4.763 4.340 0.000 0.000 0.334 126 R C -0.922 175.264 176.300 -0.189 0.000 1.037 126 R CA -0.472 55.519 56.100 -0.181 0.000 0.920 126 R CB 0.604 30.905 30.300 0.002 0.000 1.137 126 R HN 0.354 nan 8.270 nan 0.000 0.492 127 F N 1.203 121.160 119.950 0.013 0.000 2.399 127 F HA 0.072 4.599 4.527 0.000 0.000 0.313 127 F C 1.745 177.584 175.800 0.065 0.000 1.202 127 F CA -0.172 57.842 58.000 0.023 0.000 1.192 127 F CB 0.363 39.348 39.000 -0.025 0.000 1.256 127 F HN 0.613 nan 8.300 nan 0.000 0.558 128 N N -0.208 118.673 118.700 0.302 0.000 2.708 128 N HA -0.203 4.537 4.740 0.000 0.000 0.249 128 N C -1.127 174.513 175.510 0.215 0.000 1.097 128 N CA 0.530 53.719 53.050 0.231 0.000 0.710 128 N CB -0.556 38.050 38.487 0.200 0.000 1.032 128 N HN 0.565 nan 8.380 nan 0.000 0.551 129 T N 0.356 115.009 114.554 0.165 0.000 2.890 129 T HA 0.580 4.930 4.350 0.000 0.000 0.295 129 T C -0.349 174.359 174.700 0.014 0.000 0.993 129 T CA -0.223 61.924 62.100 0.078 0.000 0.979 129 T CB 1.670 70.630 68.868 0.153 0.000 0.967 129 T HN 0.339 nan 8.240 nan 0.000 0.441 130 A N 3.204 125.985 122.820 -0.064 0.000 2.276 130 A HA 0.691 5.011 4.320 0.000 0.000 0.316 130 A C 0.176 177.619 177.584 -0.234 0.000 1.229 130 A CA -0.600 51.394 52.037 -0.073 0.000 0.851 130 A CB 0.477 19.519 19.000 0.070 0.000 1.165 130 A HN 0.705 nan 8.150 nan 0.000 0.513 131 V N 4.905 124.632 119.914 -0.312 0.000 2.479 131 V HA 0.083 4.203 4.120 0.000 0.000 0.281 131 V C 1.227 177.173 176.094 -0.246 0.000 1.031 131 V CA 0.003 62.026 62.300 -0.462 0.000 1.038 131 V CB 0.372 31.756 31.823 -0.730 0.000 0.981 131 V HN 0.997 nan 8.190 nan 0.000 0.478 132 R N 1.931 122.337 120.500 -0.156 0.000 2.105 132 R HA 0.184 4.524 4.340 0.000 0.000 0.214 132 R C 0.263 176.670 176.300 0.178 0.000 1.091 132 R CA 0.591 56.698 56.100 0.011 0.000 1.007 132 R CB 0.139 30.421 30.300 -0.031 0.000 0.912 132 R HN 0.757 nan 8.270 nan 0.000 0.450 133 H N -0.980 118.099 119.070 0.014 0.000 3.038 133 H HA 0.412 4.968 4.556 0.000 0.000 0.362 133 H C -1.677 173.702 175.328 0.086 0.000 1.167 133 H CA -0.820 55.284 56.048 0.093 0.000 1.197 133 H CB 1.600 31.390 29.762 0.047 0.000 1.840 133 H HN -0.272 nan 8.280 nan 0.000 0.540 134 V N 4.503 124.497 119.914 0.135 0.000 2.531 134 V HA 0.404 4.524 4.120 0.000 0.000 0.301 134 V C -0.485 175.535 176.094 -0.122 0.000 1.034 134 V CA -0.692 61.639 62.300 0.050 0.000 0.865 134 V CB 1.742 33.697 31.823 0.220 0.000 0.995 134 V HN 0.733 nan 8.190 nan 0.000 0.424 135 E N 3.465 123.618 120.200 -0.078 0.000 2.234 135 E HA 0.471 4.821 4.350 0.000 0.000 0.266 135 E C -1.480 175.202 176.600 0.135 0.000 0.877 135 E CA -0.656 55.697 56.400 -0.077 0.000 0.758 135 E CB 2.905 32.481 29.700 -0.207 0.000 1.170 135 E HN 0.547 nan 8.360 nan 0.000 0.415 136 F N 3.224 123.151 119.950 -0.039 0.000 2.404 136 F HA 0.295 4.822 4.527 0.000 0.000 0.345 136 F C -0.298 175.388 175.800 -0.191 0.000 1.110 136 F CA -0.691 57.164 58.000 -0.241 0.000 1.130 136 F CB 0.721 39.522 39.000 -0.331 0.000 1.129 136 F HN 0.302 nan 8.300 nan 0.000 0.500 137 N N 6.652 124.844 118.700 -0.848 0.000 2.457 137 N HA 0.058 4.798 4.740 0.000 0.000 0.250 137 N C 0.693 175.665 175.510 -0.898 0.000 0.982 137 N CA -0.321 52.353 53.050 -0.626 0.000 0.941 137 N CB 1.399 39.638 38.487 -0.414 0.000 1.120 137 N HN 0.673 nan 8.380 nan 0.000 0.505 138 E N 1.621 121.520 120.200 -0.502 0.000 2.085 138 E HA -0.200 4.150 4.350 0.000 0.000 0.194 138 E C 1.043 177.501 176.600 -0.237 0.000 0.994 138 E CA 1.432 57.664 56.400 -0.281 0.000 0.801 138 E CB 0.092 29.759 29.700 -0.056 0.000 0.743 138 E HN 0.659 nan 8.360 nan 0.000 0.453 139 D N 0.332 120.607 120.400 -0.208 0.000 2.097 139 D HA -0.123 4.517 4.640 0.000 0.000 0.195 139 D C 1.845 178.048 176.300 -0.161 0.000 0.989 139 D CA 1.871 55.784 54.000 -0.145 0.000 0.827 139 D CB -0.681 40.049 40.800 -0.115 0.000 0.966 139 D HN 0.169 nan 8.370 nan 0.000 0.456 140 S N -1.635 113.931 115.700 -0.224 0.000 2.548 140 S HA -0.006 4.464 4.470 0.000 0.000 0.215 140 S C 0.691 175.145 174.600 -0.243 0.000 0.976 140 S CA -0.166 57.914 58.200 -0.201 0.000 0.908 140 S CB -0.115 62.971 63.200 -0.190 0.000 0.781 140 S HN 0.125 nan 8.310 nan 0.000 0.519 141 Q N 1.465 121.036 119.800 -0.381 0.000 2.457 141 Q HA -0.144 4.196 4.340 0.000 0.000 0.283 141 Q C 0.002 175.750 176.000 -0.420 0.000 1.234 141 Q CA 1.481 57.043 55.803 -0.401 0.000 0.877 141 Q CB -2.796 25.904 28.738 -0.064 0.000 1.250 141 Q HN 0.969 nan 8.270 nan 0.000 0.481 142 T N -3.662 110.532 114.554 -0.600 0.000 2.916 142 T HA 0.793 5.143 4.350 0.000 0.000 0.292 142 T C -0.150 174.290 174.700 -0.433 0.000 1.064 142 T CA -0.841 61.065 62.100 -0.324 0.000 1.011 142 T CB 1.422 70.208 68.868 -0.137 0.000 1.152 142 T HN 0.077 nan 8.240 nan 0.000 0.510 143 F N 0.695 120.706 119.950 0.100 0.000 2.399 143 F HA 0.518 5.045 4.527 0.000 0.000 0.334 143 F C 1.012 176.884 175.800 0.120 0.000 1.097 143 F CA -0.716 57.382 58.000 0.163 0.000 1.076 143 F CB 1.655 40.824 39.000 0.283 0.000 1.162 143 F HN 0.511 nan 8.300 nan 0.000 0.495 144 T N 3.127 117.813 114.554 0.221 0.000 2.743 144 T HA 0.456 4.806 4.350 0.000 0.000 0.292 144 T C -0.434 174.361 174.700 0.157 0.000 0.972 144 T CA -0.537 61.653 62.100 0.150 0.000 0.967 144 T CB 0.870 69.760 68.868 0.035 0.000 0.926 144 T HN 0.239 nan 8.240 nan 0.000 0.459 145 V N 4.472 124.515 119.914 0.214 0.000 2.370 145 V HA 0.418 4.538 4.120 0.000 0.000 0.279 145 V C 0.412 176.466 176.094 -0.067 0.000 1.029 145 V CA -0.623 61.718 62.300 0.068 0.000 0.870 145 V CB 1.502 33.367 31.823 0.071 0.000 0.984 145 V HN 0.906 nan 8.190 nan 0.000 0.451 146 T N 5.103 119.573 114.554 -0.139 0.000 2.779 146 T HA 0.660 5.010 4.350 0.000 0.000 0.280 146 T C -0.293 174.194 174.700 -0.356 0.000 0.987 146 T CA -0.400 61.588 62.100 -0.188 0.000 0.966 146 T CB 1.491 70.334 68.868 -0.041 0.000 0.933 146 T HN 0.728 nan 8.240 nan 0.000 0.442 147 V N 1.688 121.268 119.914 -0.558 0.000 3.040 147 V HA 0.709 4.829 4.120 0.000 0.000 0.312 147 V C -1.005 174.779 176.094 -0.516 0.000 1.115 147 V CA -1.255 60.670 62.300 -0.624 0.000 0.998 147 V CB 2.146 33.405 31.823 -0.940 0.000 1.042 147 V HN 0.819 nan 8.190 nan 0.000 0.433 148 Q N 1.718 121.277 119.800 -0.401 0.000 2.347 148 Q HA 0.345 4.686 4.340 0.000 0.000 0.262 148 Q C -1.128 174.628 176.000 -0.407 0.000 0.980 148 Q CA -0.469 55.101 55.803 -0.388 0.000 0.867 148 Q CB 1.401 29.889 28.738 -0.418 0.000 1.242 148 Q HN 0.945 nan 8.270 nan 0.000 0.453 149 D N 2.648 122.923 120.400 -0.207 0.000 2.365 149 D HA 0.026 4.666 4.640 0.000 0.000 0.237 149 D C 0.270 176.524 176.300 -0.076 0.000 1.190 149 D CA 0.018 53.996 54.000 -0.037 0.000 0.867 149 D CB 0.638 41.556 40.800 0.197 0.000 1.050 149 D HN 0.669 nan 8.370 nan 0.000 0.491 150 H N 2.386 121.496 119.070 0.068 0.000 2.555 150 H HA 0.005 4.561 4.556 0.000 0.000 0.269 150 H C 1.199 176.564 175.328 0.061 0.000 0.988 150 H CA 0.598 56.680 56.048 0.056 0.000 1.178 150 H CB 0.369 30.157 29.762 0.045 0.000 1.373 150 H HN 0.400 nan 8.280 nan 0.000 0.588 151 T N -0.163 114.488 114.554 0.161 0.000 2.851 151 T HA -0.094 4.256 4.350 0.000 0.000 0.262 151 T C 2.144 176.898 174.700 0.091 0.000 1.043 151 T CA 1.776 63.946 62.100 0.117 0.000 1.140 151 T CB -0.095 68.834 68.868 0.103 0.000 0.872 151 T HN 0.542 nan 8.240 nan 0.000 0.446 152 T N -1.105 113.501 114.554 0.086 0.000 3.060 152 T HA 0.163 4.513 4.350 0.000 0.000 0.249 152 T C 0.542 175.282 174.700 0.066 0.000 1.079 152 T CA 0.446 62.587 62.100 0.068 0.000 1.013 152 T CB -0.237 68.668 68.868 0.061 0.000 0.975 152 T HN 0.214 nan 8.240 nan 0.000 0.518 153 D N 1.996 122.439 120.400 0.073 0.000 2.689 153 D HA -0.147 4.493 4.640 0.000 0.000 0.237 153 D C -0.166 176.158 176.300 0.040 0.000 1.148 153 D CA 1.289 55.326 54.000 0.062 0.000 0.656 153 D CB -1.430 39.416 40.800 0.078 0.000 1.050 153 D HN 0.822 nan 8.370 nan 0.000 0.426 154 T N -1.706 112.872 114.554 0.041 0.000 2.893 154 T HA 0.723 5.073 4.350 0.000 0.000 0.291 154 T C 0.355 175.090 174.700 0.059 0.000 1.028 154 T CA -1.025 61.115 62.100 0.067 0.000 0.995 154 T CB 1.686 70.618 68.868 0.106 0.000 1.051 154 T HN 0.168 nan 8.240 nan 0.000 0.470 155 I N 3.435 124.033 120.570 0.047 0.000 2.378 155 I HA 0.558 4.728 4.170 0.000 0.000 0.291 155 I C -0.886 175.274 176.117 0.072 0.000 0.992 155 I CA -1.079 60.208 61.300 -0.023 0.000 1.154 155 I CB 1.137 39.112 38.000 -0.042 0.000 1.315 155 I HN 0.852 nan 8.210 nan 0.000 0.448 156 Y N 3.970 124.247 120.300 -0.039 0.000 2.644 156 Y HA 0.802 5.352 4.550 0.000 0.000 0.338 156 Y C -0.762 175.127 175.900 -0.020 0.000 1.119 156 Y CA -1.211 56.878 58.100 -0.018 0.000 1.060 156 Y CB 1.309 39.768 38.460 -0.001 0.000 1.294 156 Y HN 0.487 nan 8.280 nan 0.000 0.472 157 S N 1.200 117.022 115.700 0.202 0.000 2.599 157 S HA 1.003 5.473 4.470 0.000 0.000 0.287 157 S C -1.103 173.633 174.600 0.227 0.000 1.105 157 S CA -0.243 58.021 58.200 0.107 0.000 0.899 157 S CB 1.782 65.010 63.200 0.047 0.000 1.100 157 S HN 1.688 nan 8.310 nan 0.000 0.482 158 A N 0.673 123.619 122.820 0.209 0.000 2.566 158 A HA 0.951 5.271 4.320 0.000 0.000 0.292 158 A C -0.448 177.131 177.584 -0.009 0.000 1.112 158 A CA -0.643 51.452 52.037 0.098 0.000 0.707 158 A CB 1.178 20.264 19.000 0.143 0.000 1.302 158 A HN 1.814 nan 8.150 nan 0.000 0.409 159 A N 0.334 123.008 122.820 -0.244 0.000 2.301 159 A HA 0.839 5.159 4.320 0.000 0.000 0.312 159 A C -1.054 176.248 177.584 -0.471 0.000 1.182 159 A CA -0.173 51.757 52.037 -0.178 0.000 0.826 159 A CB 0.018 18.942 19.000 -0.126 0.000 1.134 159 A HN 0.786 nan 8.150 nan 0.000 0.501 160 F N 0.035 120.074 119.950 0.148 0.000 2.599 160 F HA 0.352 4.879 4.527 0.000 0.000 0.311 160 F C 0.674 176.616 175.800 0.237 0.000 1.076 160 F CA -0.669 57.432 58.000 0.167 0.000 0.937 160 F CB 2.218 41.314 39.000 0.160 0.000 1.282 160 F HN 0.639 nan 8.300 nan 0.000 0.460 161 D N 0.385 120.999 120.400 0.357 0.000 2.213 161 D HA -0.024 4.616 4.640 0.000 0.000 0.205 161 D C -0.517 175.796 176.300 0.022 0.000 0.961 161 D CA 1.555 55.638 54.000 0.138 0.000 0.853 161 D CB 0.340 41.184 40.800 0.072 0.000 0.967 161 D HN 0.307 nan 8.370 nan 0.000 0.496 162 Y N -0.606 119.935 120.300 0.401 0.000 2.524 162 Y HA 0.425 4.975 4.550 0.000 0.000 0.347 162 Y C -0.387 175.457 175.900 -0.093 0.000 1.005 162 Y CA -1.046 57.213 58.100 0.264 0.000 1.025 162 Y CB 2.296 40.898 38.460 0.237 0.000 1.275 162 Y HN -0.421 nan 8.280 nan 0.000 0.460 163 V N 2.888 122.642 119.914 -0.266 0.000 2.588 163 V HA 0.533 4.653 4.120 0.000 0.000 0.304 163 V C -1.057 174.670 176.094 -0.612 0.000 1.042 163 V CA -0.911 61.030 62.300 -0.598 0.000 0.877 163 V CB 1.910 33.165 31.823 -0.947 0.000 0.996 163 V HN 0.524 nan 8.190 nan 0.000 0.425 164 V N 3.538 123.152 119.914 -0.501 0.000 2.350 164 V HA 0.274 4.394 4.120 0.000 0.000 0.285 164 V C 0.087 175.906 176.094 -0.458 0.000 1.014 164 V CA -0.510 61.542 62.300 -0.412 0.000 0.831 164 V CB 1.447 33.118 31.823 -0.252 0.000 1.000 164 V HN 1.027 nan 8.190 nan 0.000 0.433 165 C N 6.290 125.238 119.300 -0.586 0.000 2.373 165 C HA 0.437 4.897 4.460 0.000 0.000 0.354 165 C C 0.964 175.935 174.990 -0.032 0.000 1.249 165 C CA -0.177 58.655 59.018 -0.310 0.000 1.784 165 C CB -1.282 26.216 27.740 -0.402 0.000 2.408 165 C HN 0.993 nan 8.230 nan 0.000 0.542 166 C N 4.861 124.169 119.300 0.012 0.000 2.751 166 C HA 0.208 4.668 4.460 0.000 0.000 0.248 166 C C 1.768 176.810 174.990 0.087 0.000 1.710 166 C CA -0.122 58.921 59.018 0.042 0.000 1.676 166 C CB -1.746 25.974 27.740 -0.032 0.000 3.106 166 C HN 0.987 nan 8.230 nan 0.000 0.502 167 T N -2.013 112.675 114.554 0.223 0.000 3.107 167 T HA 0.451 4.801 4.350 0.000 0.000 0.249 167 T C 1.041 175.884 174.700 0.239 0.000 1.096 167 T CA 0.782 63.017 62.100 0.225 0.000 1.012 167 T CB 0.185 69.290 68.868 0.395 0.000 0.977 167 T HN 1.140 nan 8.240 nan 0.000 0.527 168 G N 2.156 111.083 108.800 0.212 0.000 2.795 168 G HA2 -0.088 3.872 3.960 0.000 0.000 0.664 168 G HA3 -0.088 3.872 3.960 0.000 0.000 0.664 168 G C -0.172 174.729 174.900 0.002 0.000 1.381 168 G CA -0.047 45.118 45.100 0.109 0.000 0.853 168 G HN 1.128 nan 8.290 nan 0.000 0.545 169 H N -3.086 115.739 119.070 -0.409 0.000 2.985 169 H HA 0.570 5.126 4.556 0.000 0.000 0.246 169 H C 0.185 175.080 175.328 -0.721 0.000 1.181 169 H CA -0.374 55.253 56.048 -0.701 0.000 0.972 169 H CB 0.157 29.181 29.762 -1.230 0.000 2.016 169 H HN 0.389 nan 8.280 nan 0.000 0.672 170 F N 0.801 120.388 119.950 -0.604 0.000 2.908 170 F HA 0.465 4.992 4.527 0.000 0.000 0.328 170 F C 0.741 175.786 175.800 -1.257 0.000 1.211 170 F CA -0.395 56.964 58.000 -1.067 0.000 1.291 170 F CB 1.153 39.617 39.000 -0.893 0.000 0.962 170 F HN 0.205 nan 8.300 nan 0.000 0.505 171 S N -1.676 113.704 115.700 -0.535 0.000 2.631 171 S HA 0.077 4.547 4.470 0.000 0.000 0.246 171 S C 0.714 175.116 174.600 -0.331 0.000 1.068 171 S CA 0.093 58.028 58.200 -0.441 0.000 0.995 171 S CB 0.612 63.449 63.200 -0.606 0.000 0.944 171 S HN 0.114 nan 8.310 nan 0.000 0.529 172 T N 5.120 119.627 114.554 -0.078 0.000 2.762 172 T HA 0.411 4.761 4.350 0.000 0.000 0.303 172 T C -2.877 171.798 174.700 -0.041 0.000 0.977 172 T CA -1.420 60.612 62.100 -0.112 0.000 0.961 172 T CB 1.239 70.052 68.868 -0.091 0.000 0.944 172 T HN 0.015 nan 8.240 nan 0.000 0.481 173 P HA 0.128 nan 4.420 nan 0.000 0.275 173 P C -0.988 176.119 177.300 -0.321 0.000 1.227 173 P CA -0.594 62.119 63.100 -0.646 0.000 0.781 173 P CB 0.320 31.324 31.700 -1.160 0.000 0.906 174 Y N 3.725 123.836 120.300 -0.316 0.000 2.404 174 Y HA 0.377 4.927 4.550 0.000 0.000 0.344 174 Y C -0.704 175.179 175.900 -0.029 0.000 0.995 174 Y CA -0.404 57.632 58.100 -0.107 0.000 1.201 174 Y CB 0.391 38.853 38.460 0.003 0.000 1.151 174 Y HN 0.047 nan 8.280 nan 0.000 0.517 175 V N 9.564 129.144 119.914 -0.557 0.000 2.380 175 V HA 0.290 4.410 4.120 0.000 0.000 0.268 175 V C -2.127 173.735 176.094 -0.387 0.000 1.008 175 V CA -1.469 60.649 62.300 -0.303 0.000 0.823 175 V CB 0.632 32.391 31.823 -0.106 0.000 1.053 175 V HN 0.735 nan 8.190 nan 0.000 0.446 176 P HA 0.307 nan 4.420 nan 0.000 0.274 176 P C -0.439 176.771 177.300 -0.150 0.000 1.231 176 P CA -0.230 62.647 63.100 -0.372 0.000 0.790 176 P CB 1.531 33.017 31.700 -0.356 0.000 0.951 177 E N 1.115 121.159 120.200 -0.259 0.000 2.266 177 E HA 0.404 4.754 4.350 0.000 0.000 0.277 177 E C -1.223 174.955 176.600 -0.703 0.000 1.018 177 E CA -0.503 55.726 56.400 -0.285 0.000 0.840 177 E CB 0.447 30.037 29.700 -0.184 0.000 1.082 177 E HN 0.269 nan 8.360 nan 0.000 0.395 178 F N 1.413 120.693 119.950 -1.115 0.000 2.561 178 F HA 0.202 4.729 4.527 0.000 0.000 0.321 178 F C 0.339 175.685 175.800 -0.756 0.000 1.065 178 F CA -0.931 56.498 58.000 -0.952 0.000 0.934 178 F CB 1.613 39.966 39.000 -1.078 0.000 1.215 178 F HN 0.445 nan 8.300 nan 0.000 0.471 179 E N 1.105 121.171 120.200 -0.223 0.000 2.480 179 E HA 0.320 4.670 4.350 0.000 0.000 0.258 179 E C 0.863 177.431 176.600 -0.054 0.000 0.984 179 E CA 1.075 57.400 56.400 -0.125 0.000 0.930 179 E CB 0.240 29.890 29.700 -0.083 0.000 0.936 179 E HN 0.896 nan 8.360 nan 0.000 0.466 180 G N 4.406 113.218 108.800 0.020 0.000 2.179 180 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 180 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 180 G C 0.424 175.501 174.900 0.295 0.000 0.990 180 G CA 0.077 45.254 45.100 0.129 0.000 0.646 180 G HN 0.567 nan 8.290 nan 0.000 0.517 181 F N 2.203 122.199 119.950 0.077 0.000 2.216 181 F HA -0.003 4.524 4.527 0.000 0.000 0.300 181 F C 2.641 178.517 175.800 0.126 0.000 1.085 181 F CA 1.568 59.627 58.000 0.097 0.000 1.326 181 F CB -0.184 38.864 39.000 0.079 0.000 1.027 181 F HN 0.534 nan 8.300 nan 0.000 0.497 182 E N 0.713 121.080 120.200 0.278 0.000 2.418 182 E HA -0.175 4.175 4.350 0.000 0.000 0.197 182 E C 1.307 177.994 176.600 0.145 0.000 1.026 182 E CA 0.931 57.435 56.400 0.174 0.000 0.862 182 E CB -0.440 29.331 29.700 0.118 0.000 0.799 182 E HN 0.361 nan 8.360 nan 0.000 0.518 183 K N -0.313 120.194 120.400 0.179 0.000 2.348 183 K HA 0.140 4.460 4.320 0.000 0.000 0.194 183 K C 0.372 177.073 176.600 0.168 0.000 1.052 183 K CA -0.388 55.985 56.287 0.144 0.000 1.004 183 K CB 0.224 32.805 32.500 0.136 0.000 0.873 183 K HN 0.007 nan 8.250 nan 0.000 0.523 184 F N 1.132 121.122 119.950 0.066 0.000 2.529 184 F HA 0.162 4.689 4.527 0.000 0.000 0.365 184 F C 1.212 177.016 175.800 0.007 0.000 1.102 184 F CA -0.214 57.808 58.000 0.038 0.000 1.271 184 F CB 1.128 40.143 39.000 0.025 0.000 1.120 184 F HN 0.010 nan 8.300 nan 0.000 0.579 185 G N 3.694 112.040 108.800 -0.757 0.000 2.939 185 G HA2 0.290 4.250 3.960 0.000 0.000 0.210 185 G HA3 0.290 4.250 3.960 0.000 0.000 0.210 185 G C 0.553 175.052 174.900 -0.668 0.000 1.160 185 G CA 0.331 45.099 45.100 -0.554 0.000 0.770 185 G HN 1.009 nan 8.290 nan 0.000 0.543 186 G N -0.520 107.497 108.800 -1.306 0.000 2.557 186 G HA2 0.484 4.444 3.960 0.000 0.000 0.302 186 G HA3 0.484 4.444 3.960 0.000 0.000 0.302 186 G C -0.405 174.404 174.900 -0.153 0.000 1.311 186 G CA -1.001 43.737 45.100 -0.603 0.000 1.030 186 G HN 0.263 nan 8.290 nan 0.000 0.509 187 R N -0.580 119.967 120.500 0.079 0.000 2.442 187 R HA 0.292 4.632 4.340 0.000 0.000 0.291 187 R C -0.418 175.994 176.300 0.186 0.000 1.069 187 R CA -0.053 56.130 56.100 0.137 0.000 1.022 187 R CB 0.124 30.532 30.300 0.181 0.000 0.976 187 R HN 0.330 nan 8.270 nan 0.000 0.443 188 I N 7.289 127.905 120.570 0.076 0.000 2.378 188 I HA 0.323 4.493 4.170 0.000 0.000 0.291 188 I C -0.429 175.676 176.117 -0.020 0.000 0.992 188 I CA -0.864 60.389 61.300 -0.077 0.000 1.154 188 I CB 1.344 39.149 38.000 -0.324 0.000 1.315 188 I HN 0.530 nan 8.210 nan 0.000 0.448 189 L N 2.976 124.192 121.223 -0.011 0.000 2.415 189 L HA 0.637 4.977 4.340 0.000 0.000 0.256 189 L C -0.747 176.160 176.870 0.061 0.000 1.010 189 L CA -0.901 53.980 54.840 0.068 0.000 0.826 189 L CB 2.123 44.266 42.059 0.140 0.000 1.405 189 L HN 0.482 nan 8.230 nan 0.000 0.410 190 H N 0.865 119.957 119.070 0.037 0.000 2.488 190 H HA 0.428 4.984 4.556 0.000 0.000 0.347 190 H C 0.826 176.199 175.328 0.075 0.000 1.174 190 H CA 0.347 56.410 56.048 0.026 0.000 1.307 190 H CB 2.393 32.168 29.762 0.022 0.000 1.517 190 H HN 0.958 nan 8.280 nan 0.000 0.554 191 A N 2.967 125.550 122.820 -0.394 0.000 2.009 191 A HA -0.306 4.014 4.320 0.000 0.000 0.222 191 A C 2.039 179.829 177.584 0.342 0.000 1.175 191 A CA 2.277 54.274 52.037 -0.067 0.000 0.651 191 A CB -1.088 17.807 19.000 -0.175 0.000 0.815 191 A HN 0.934 nan 8.150 nan 0.000 0.459 192 H N -0.017 119.365 119.070 0.519 0.000 2.457 192 H HA -0.055 4.501 4.556 0.000 0.000 0.294 192 H C 0.725 176.225 175.328 0.288 0.000 1.064 192 H CA 1.671 57.990 56.048 0.452 0.000 1.330 192 H CB 0.023 30.040 29.762 0.425 0.000 1.395 192 H HN 0.466 nan 8.280 nan 0.000 0.541 193 D N -0.554 119.977 120.400 0.218 0.000 2.349 193 D HA -0.042 4.598 4.640 0.000 0.000 0.214 193 D C -0.165 176.241 176.300 0.177 0.000 1.063 193 D CA -0.081 53.983 54.000 0.106 0.000 0.847 193 D CB -0.229 40.663 40.800 0.154 0.000 0.933 193 D HN 0.273 nan 8.370 nan 0.000 0.513 194 F N 2.237 122.247 119.950 0.101 0.000 2.456 194 F HA 0.164 4.691 4.527 0.000 0.000 0.358 194 F C 1.125 177.030 175.800 0.175 0.000 1.095 194 F CA -0.000 58.077 58.000 0.128 0.000 1.216 194 F CB 0.748 39.766 39.000 0.029 0.000 1.125 194 F HN -0.354 nan 8.300 nan 0.000 0.549 195 R N 2.267 122.506 120.500 -0.435 0.000 3.069 195 R HA 0.141 4.481 4.340 0.000 0.000 0.141 195 R C -0.673 175.354 176.300 -0.454 0.000 1.845 195 R CA -0.058 55.905 56.100 -0.229 0.000 1.419 195 R CB -0.595 29.674 30.300 -0.051 0.000 1.346 195 R HN 0.524 nan 8.270 nan 0.000 0.467 196 D N 1.107 121.255 120.400 -0.420 0.000 2.329 196 D HA 0.320 4.960 4.640 0.000 0.000 0.232 196 D C 0.532 176.651 176.300 -0.302 0.000 1.088 196 D CA -0.061 53.722 54.000 -0.362 0.000 0.835 196 D CB 1.956 42.639 40.800 -0.196 0.000 1.078 196 D HN 0.267 nan 8.370 nan 0.000 0.495 197 A N 4.346 127.099 122.820 -0.111 0.000 2.076 197 A HA -0.130 4.190 4.320 0.000 0.000 0.220 197 A C 2.207 179.934 177.584 0.238 0.000 1.160 197 A CA 0.846 53.043 52.037 0.266 0.000 0.653 197 A CB -0.339 18.930 19.000 0.449 0.000 0.801 197 A HN 0.738 nan 8.150 nan 0.000 0.455 198 L N -0.599 120.687 121.223 0.105 0.000 2.265 198 L HA -0.187 4.153 4.340 0.000 0.000 0.215 198 L C 2.440 179.281 176.870 -0.047 0.000 1.117 198 L CA 1.428 56.310 54.840 0.070 0.000 0.782 198 L CB -0.418 41.681 42.059 0.066 0.000 0.914 198 L HN 0.616 nan 8.230 nan 0.000 0.441 199 E N 0.589 120.665 120.200 -0.207 0.000 2.267 199 E HA -0.224 4.126 4.350 0.000 0.000 0.197 199 E C 1.201 177.434 176.600 -0.613 0.000 0.998 199 E CA 1.265 57.367 56.400 -0.497 0.000 0.830 199 E CB 0.091 29.316 29.700 -0.791 0.000 0.751 199 E HN 0.525 nan 8.360 nan 0.000 0.491 200 F N 0.650 120.628 119.950 0.047 0.000 2.661 200 F HA 0.277 4.804 4.527 0.000 0.000 0.306 200 F C 0.570 176.394 175.800 0.040 0.000 1.094 200 F CA -0.443 57.588 58.000 0.052 0.000 1.254 200 F CB 0.225 39.277 39.000 0.087 0.000 1.040 200 F HN -0.240 nan 8.300 nan 0.000 0.562 201 K N 1.708 122.189 120.400 0.134 0.000 2.511 201 K HA -0.096 4.224 4.320 0.000 0.000 0.280 201 K C 0.261 176.899 176.600 0.063 0.000 1.008 201 K CA 0.829 57.170 56.287 0.089 0.000 1.050 201 K CB 0.073 32.604 32.500 0.052 0.000 0.889 201 K HN 0.234 nan 8.250 nan 0.000 0.484 202 D N 1.407 121.839 120.400 0.053 0.000 3.076 202 D HA -0.170 4.470 4.640 0.000 0.000 0.218 202 D C -0.763 175.566 176.300 0.049 0.000 1.156 202 D CA 1.260 55.283 54.000 0.038 0.000 0.921 202 D CB -0.628 40.185 40.800 0.021 0.000 1.113 202 D HN 0.597 nan 8.370 nan 0.000 0.418 203 K N -0.377 120.070 120.400 0.078 0.000 2.258 203 K HA 0.576 4.896 4.320 0.000 0.000 0.236 203 K C -0.039 176.596 176.600 0.059 0.000 1.008 203 K CA -0.532 55.806 56.287 0.086 0.000 0.869 203 K CB 1.393 33.986 32.500 0.154 0.000 1.171 203 K HN -0.218 nan 8.250 nan 0.000 0.447 204 T N 1.360 115.941 114.554 0.045 0.000 2.743 204 T HA 0.311 4.661 4.350 0.000 0.000 0.292 204 T C -0.642 174.048 174.700 -0.016 0.000 0.972 204 T CA -0.622 61.479 62.100 0.003 0.000 0.967 204 T CB 0.724 69.598 68.868 0.010 0.000 0.926 204 T HN 0.134 nan 8.240 nan 0.000 0.459 205 V N 4.858 124.708 119.914 -0.107 0.000 2.417 205 V HA 0.468 4.588 4.120 0.000 0.000 0.291 205 V C -0.319 175.628 176.094 -0.244 0.000 1.024 205 V CA -0.987 61.193 62.300 -0.199 0.000 0.861 205 V CB 1.630 33.251 31.823 -0.336 0.000 0.985 205 V HN 0.682 nan 8.190 nan 0.000 0.436 206 L N 6.837 127.931 121.223 -0.214 0.000 2.275 206 L HA 0.630 4.970 4.340 0.000 0.000 0.288 206 L C -0.785 175.923 176.870 -0.270 0.000 1.046 206 L CA 0.168 54.886 54.840 -0.204 0.000 0.805 206 L CB 1.010 42.985 42.059 -0.139 0.000 1.193 206 L HN 0.543 nan 8.230 nan 0.000 0.426 207 L N 6.154 127.210 121.223 -0.279 0.000 2.305 207 L HA 0.523 4.863 4.340 0.000 0.000 0.284 207 L C -0.546 176.223 176.870 -0.168 0.000 1.013 207 L CA -0.574 54.101 54.840 -0.275 0.000 0.819 207 L CB 1.738 43.593 42.059 -0.340 0.000 1.227 207 L HN 0.302 nan 8.230 nan 0.000 0.417 208 V N 3.173 122.998 119.914 -0.149 0.000 2.364 208 V HA 0.903 5.023 4.120 0.000 0.000 0.272 208 V C 0.600 176.686 176.094 -0.012 0.000 1.036 208 V CA -0.001 62.252 62.300 -0.077 0.000 0.880 208 V CB 0.551 32.312 31.823 -0.103 0.000 0.991 208 V HN 0.978 nan 8.190 nan 0.000 0.460 209 G N 3.857 112.688 108.800 0.050 0.000 2.339 209 G HA2 0.280 4.240 3.960 0.000 0.000 0.381 209 G HA3 0.280 4.240 3.960 0.000 0.000 0.381 209 G C -0.347 174.622 174.900 0.116 0.000 1.400 209 G CA -0.144 45.013 45.100 0.094 0.000 1.002 209 G HN 1.248 nan 8.290 nan 0.000 0.633 210 S N -1.462 114.318 115.700 0.133 0.000 3.025 210 S HA 0.700 5.170 4.470 0.000 0.000 0.251 210 S C 0.237 174.889 174.600 0.087 0.000 0.954 210 S CA 0.853 59.135 58.200 0.136 0.000 1.092 210 S CB 0.531 63.825 63.200 0.156 0.000 1.079 210 S HN 1.615 nan 8.310 nan 0.000 0.543 211 S N -0.454 115.292 115.700 0.076 0.000 2.894 211 S HA 0.624 5.094 4.470 0.000 0.000 0.298 211 S C 0.559 175.149 174.600 -0.016 0.000 1.054 211 S CA -0.495 57.708 58.200 0.005 0.000 0.903 211 S CB 0.013 63.284 63.200 0.120 0.000 1.356 211 S HN 0.233 nan 8.310 nan 0.000 0.626 212 Y N 1.297 121.651 120.300 0.091 0.000 2.165 212 Y HA -0.094 4.456 4.550 0.000 0.000 0.286 212 Y C 3.120 179.086 175.900 0.109 0.000 1.155 212 Y CA 1.917 60.072 58.100 0.092 0.000 1.164 212 Y CB -0.643 37.841 38.460 0.041 0.000 0.978 212 Y HN 0.570 nan 8.280 nan 0.000 0.513 213 S N -0.049 115.789 115.700 0.230 0.000 2.368 213 S HA -0.194 4.276 4.470 0.000 0.000 0.224 213 S C 2.301 176.927 174.600 0.045 0.000 1.029 213 S CA 1.045 59.336 58.200 0.153 0.000 0.988 213 S CB -0.617 62.665 63.200 0.137 0.000 0.838 213 S HN 0.408 nan 8.310 nan 0.000 0.462 214 A N 1.247 124.088 122.820 0.034 0.000 1.883 214 A HA -0.118 4.202 4.320 0.000 0.000 0.217 214 A C 2.037 179.665 177.584 0.074 0.000 1.186 214 A CA 1.810 53.842 52.037 -0.008 0.000 0.624 214 A CB -1.009 18.010 19.000 0.032 0.000 0.822 214 A HN 0.731 nan 8.150 nan 0.000 0.444 215 E N -0.816 119.490 120.200 0.177 0.000 2.049 215 E HA -0.258 4.092 4.350 0.000 0.000 0.198 215 E C 1.779 178.562 176.600 0.306 0.000 1.007 215 E CA 1.631 58.215 56.400 0.307 0.000 0.809 215 E CB -0.190 29.640 29.700 0.216 0.000 0.749 215 E HN 0.706 nan 8.360 nan 0.000 0.450 216 D N -0.236 120.302 120.400 0.231 0.000 2.162 216 D HA -0.020 4.620 4.640 0.000 0.000 0.203 216 D C 1.824 178.189 176.300 0.109 0.000 0.967 216 D CA 0.548 54.702 54.000 0.257 0.000 0.840 216 D CB 0.153 41.173 40.800 0.367 0.000 0.972 216 D HN 0.054 nan 8.370 nan 0.000 0.482 217 I N 0.031 120.512 120.570 -0.148 0.000 2.252 217 I HA -0.077 4.093 4.170 0.000 0.000 0.245 217 I C 2.432 178.291 176.117 -0.430 0.000 1.102 217 I CA 1.067 62.019 61.300 -0.579 0.000 1.385 217 I CB -0.416 37.008 38.000 -0.960 0.000 1.064 217 I HN 0.103 nan 8.210 nan 0.000 0.414 218 G N 0.121 108.717 108.800 -0.340 0.000 2.446 218 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 218 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 218 G C 1.754 176.571 174.900 -0.139 0.000 1.168 218 G CA 1.081 45.842 45.100 -0.564 0.000 0.771 218 G HN 0.357 nan 8.290 nan 0.000 0.551 219 S N 0.391 116.298 115.700 0.345 0.000 2.370 219 S HA -0.145 4.325 4.470 0.000 0.000 0.226 219 S C 2.500 177.467 174.600 0.611 0.000 1.033 219 S CA 1.421 59.992 58.200 0.619 0.000 1.011 219 S CB -0.215 63.303 63.200 0.529 0.000 0.852 219 S HN 0.355 nan 8.310 nan 0.000 0.457 220 Q N 0.507 120.573 119.800 0.444 0.000 2.050 220 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 220 Q C 2.569 178.822 176.000 0.423 0.000 0.980 220 Q CA 1.072 57.172 55.803 0.496 0.000 0.840 220 Q CB -1.223 27.797 28.738 0.471 0.000 0.898 220 Q HN 0.562 nan 8.270 nan 0.000 0.424 221 C N 0.257 119.694 119.300 0.229 0.000 2.425 221 C HA -0.149 4.311 4.460 0.000 0.000 0.277 221 C C 2.572 177.661 174.990 0.165 0.000 1.280 221 C CA 0.468 59.591 59.018 0.176 0.000 1.744 221 C CB -1.228 26.477 27.740 -0.058 0.000 1.989 221 C HN 0.526 nan 8.230 nan 0.000 0.491 222 Y N 2.372 122.704 120.300 0.054 0.000 2.097 222 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 222 Y C 2.550 178.496 175.900 0.076 0.000 1.152 222 Y CA 2.311 60.471 58.100 0.100 0.000 1.136 222 Y CB -0.621 37.994 38.460 0.257 0.000 0.975 222 Y HN 0.254 nan 8.280 nan 0.000 0.498 223 K N -1.126 119.227 120.400 -0.080 0.000 2.103 223 K HA -0.220 4.100 4.320 0.000 0.000 0.207 223 K C 1.033 177.268 176.600 -0.608 0.000 1.048 223 K CA 1.856 57.868 56.287 -0.457 0.000 0.930 223 K CB -0.438 31.765 32.500 -0.495 0.000 0.716 223 K HN 0.474 nan 8.250 nan 0.000 0.444 224 Y N -0.682 119.496 120.300 -0.203 0.000 2.485 224 Y HA 0.251 4.801 4.550 0.000 0.000 0.260 224 Y C 0.879 176.715 175.900 -0.105 0.000 1.173 224 Y CA 0.279 58.275 58.100 -0.172 0.000 1.252 224 Y CB 1.369 39.756 38.460 -0.122 0.000 1.123 224 Y HN 0.294 nan 8.280 nan 0.000 0.524 225 G N 0.032 108.798 108.800 -0.057 0.000 2.145 225 G HA2 -0.075 3.885 3.960 0.000 0.000 0.176 225 G HA3 -0.075 3.885 3.960 0.000 0.000 0.176 225 G C 0.207 175.117 174.900 0.016 0.000 1.013 225 G CA -0.332 44.733 45.100 -0.058 0.000 0.689 225 G HN 0.552 nan 8.290 nan 0.000 0.506 226 A N 0.015 122.867 122.820 0.053 0.000 2.520 226 A HA 0.575 4.895 4.320 0.000 0.000 0.235 226 A C 1.500 179.110 177.584 0.044 0.000 1.065 226 A CA 1.316 53.393 52.037 0.067 0.000 0.764 226 A CB 0.420 19.448 19.000 0.046 0.000 1.002 226 A HN 0.514 nan 8.150 nan 0.000 0.502 227 K N 0.416 120.840 120.400 0.040 0.000 2.025 227 K HA -0.044 4.276 4.320 0.000 0.000 0.207 227 K C 0.446 177.068 176.600 0.037 0.000 1.049 227 K CA 1.498 57.807 56.287 0.036 0.000 0.933 227 K CB -0.033 32.485 32.500 0.030 0.000 0.714 227 K HN 0.656 nan 8.250 nan 0.000 0.438 228 K N 0.290 120.695 120.400 0.007 0.000 2.543 228 K HA 0.318 4.638 4.320 0.000 0.000 0.255 228 K C -1.706 174.824 176.600 -0.117 0.000 0.934 228 K CA -0.531 55.745 56.287 -0.019 0.000 0.810 228 K CB 1.433 33.927 32.500 -0.010 0.000 1.315 228 K HN -0.018 nan 8.250 nan 0.000 0.433 229 L N 5.072 126.171 121.223 -0.206 0.000 2.346 229 L HA 0.605 4.945 4.340 0.000 0.000 0.276 229 L C -0.638 175.990 176.870 -0.403 0.000 1.006 229 L CA -1.008 53.541 54.840 -0.485 0.000 0.817 229 L CB 1.743 43.177 42.059 -1.042 0.000 1.272 229 L HN 0.517 nan 8.230 nan 0.000 0.421 230 I N 1.943 122.288 120.570 -0.374 0.000 2.466 230 I HA 0.324 4.494 4.170 0.000 0.000 0.289 230 I C -0.173 175.785 176.117 -0.265 0.000 1.026 230 I CA -0.255 60.893 61.300 -0.254 0.000 1.078 230 I CB 2.198 40.083 38.000 -0.192 0.000 1.249 230 I HN 0.589 nan 8.210 nan 0.000 0.429 231 S N 4.881 120.498 115.700 -0.139 0.000 2.501 231 S HA 0.772 5.242 4.470 0.000 0.000 0.301 231 S C -0.378 174.215 174.600 -0.010 0.000 1.096 231 S CA -0.737 57.425 58.200 -0.062 0.000 1.063 231 S CB 1.580 64.814 63.200 0.057 0.000 1.042 231 S HN 0.785 nan 8.310 nan 0.000 0.494 232 C N 1.760 121.066 119.300 0.011 0.000 2.561 232 C HA 0.957 5.417 4.460 0.000 0.000 0.319 232 C C -0.843 174.203 174.990 0.094 0.000 1.198 232 C CA -1.241 57.780 59.018 0.005 0.000 1.665 232 C CB -0.455 27.307 27.740 0.037 0.000 2.258 232 C HN 1.000 nan 8.230 nan 0.000 0.493 233 Y N 0.175 120.514 120.300 0.066 0.000 2.485 233 Y HA 0.722 5.272 4.550 0.000 0.000 0.345 233 Y C 1.020 176.979 175.900 0.099 0.000 0.998 233 Y CA -1.238 56.910 58.100 0.079 0.000 1.059 233 Y CB 1.071 39.569 38.460 0.064 0.000 1.234 233 Y HN 0.875 nan 8.280 nan 0.000 0.461 234 R N 0.526 121.180 120.500 0.257 0.000 2.100 234 R HA 0.042 4.383 4.340 0.000 0.000 0.220 234 R C 0.260 176.696 176.300 0.227 0.000 1.091 234 R CA 1.876 58.092 56.100 0.193 0.000 0.986 234 R CB 0.131 30.541 30.300 0.183 0.000 0.888 234 R HN 1.017 nan 8.270 nan 0.000 0.444 235 T N -1.145 113.588 114.554 0.298 0.000 3.221 235 T HA 0.454 4.804 4.350 0.000 0.000 0.250 235 T C -0.429 174.401 174.700 0.217 0.000 0.988 235 T CA 0.359 62.587 62.100 0.214 0.000 1.163 235 T CB 0.940 69.885 68.868 0.128 0.000 1.098 235 T HN 0.249 nan 8.240 nan 0.000 0.422 236 A N 2.276 125.156 122.820 0.100 0.000 2.488 236 A HA 0.720 5.040 4.320 0.000 0.000 0.298 236 A C -3.029 174.191 177.584 -0.605 0.000 1.044 236 A CA -1.650 50.243 52.037 -0.240 0.000 0.693 236 A CB 1.046 19.961 19.000 -0.141 0.000 1.272 236 A HN 0.074 nan 8.150 nan 0.000 0.402 237 P HA 0.091 nan 4.420 nan 0.000 0.267 237 P C 1.021 178.116 177.300 -0.342 0.000 1.200 237 P CA -0.041 62.535 63.100 -0.874 0.000 0.772 237 P CB 0.415 31.684 31.700 -0.718 0.000 0.855 238 M N 1.197 120.729 119.600 -0.113 0.000 2.080 238 M HA -0.120 4.360 4.480 0.000 0.000 0.260 238 M C 1.699 177.766 176.300 -0.389 0.000 1.068 238 M CA 2.468 57.714 55.300 -0.089 0.000 1.109 238 M CB -1.112 31.661 32.600 0.289 0.000 1.342 238 M HN 0.745 nan 8.290 nan 0.000 0.405 239 G N -1.461 107.150 108.800 -0.315 0.000 2.213 239 G HA2 -0.228 3.732 3.960 0.000 0.000 0.226 239 G HA3 -0.228 3.732 3.960 0.000 0.000 0.226 239 G C -0.067 174.481 174.900 -0.587 0.000 0.992 239 G CA -0.321 44.515 45.100 -0.440 0.000 0.632 239 G HN 0.376 nan 8.290 nan 0.000 0.511 240 Y N 0.940 120.832 120.300 -0.680 0.000 2.426 240 Y HA 0.421 4.971 4.550 0.000 0.000 0.344 240 Y C 1.213 176.457 175.900 -1.093 0.000 1.256 240 Y CA 0.214 57.722 58.100 -0.986 0.000 1.451 240 Y CB 0.540 38.126 38.460 -1.457 0.000 1.342 240 Y HN 0.044 nan 8.280 nan 0.000 0.600 241 K N 3.122 123.167 120.400 -0.592 0.000 2.310 241 K HA 0.092 4.412 4.320 0.000 0.000 0.290 241 K C -1.419 174.854 176.600 -0.545 0.000 1.077 241 K CA -0.112 55.899 56.287 -0.460 0.000 0.922 241 K CB 0.125 32.474 32.500 -0.251 0.000 1.057 241 K HN 0.600 nan 8.250 nan 0.000 0.479 242 W N 4.539 125.650 121.300 -0.315 0.000 2.359 242 W HA 0.275 4.935 4.660 0.000 0.000 0.344 242 W C -1.521 174.826 176.519 -0.287 0.000 1.170 242 W CA -2.072 54.980 57.345 -0.488 0.000 1.296 242 W CB 0.041 29.005 29.460 -0.826 0.000 1.197 242 W HN 0.533 nan 8.180 nan 0.000 0.618 243 P HA -0.149 nan 4.420 nan 0.000 0.271 243 P C 0.904 178.262 177.300 0.095 0.000 1.238 243 P CA 0.046 63.126 63.100 -0.034 0.000 0.794 243 P CB 0.599 32.104 31.700 -0.325 0.000 0.959 244 E N 1.929 122.196 120.200 0.112 0.000 2.204 244 E HA -0.215 4.135 4.350 0.000 0.000 0.195 244 E C 0.529 177.214 176.600 0.141 0.000 0.990 244 E CA 1.290 57.759 56.400 0.115 0.000 0.821 244 E CB -0.431 29.327 29.700 0.096 0.000 0.750 244 E HN 0.470 nan 8.360 nan 0.000 0.477 245 N N -0.176 118.638 118.700 0.189 0.000 2.327 245 N HA -0.047 4.693 4.740 0.000 0.000 0.231 245 N C -0.763 174.868 175.510 0.203 0.000 1.130 245 N CA -0.220 52.935 53.050 0.175 0.000 0.845 245 N CB -0.467 38.127 38.487 0.178 0.000 1.073 245 N HN 0.100 nan 8.380 nan 0.000 0.496 246 W N 2.386 123.676 121.300 -0.017 0.000 2.756 246 W HA 0.360 5.020 4.660 0.000 0.000 0.333 246 W C -1.823 174.645 176.519 -0.085 0.000 1.025 246 W CA -1.486 55.798 57.345 -0.102 0.000 1.246 246 W CB 0.969 30.326 29.460 -0.171 0.000 1.358 246 W HN 0.110 nan 8.180 nan 0.000 0.444 247 D N 2.272 122.850 120.400 0.297 0.000 2.433 247 D HA 0.407 5.047 4.640 0.000 0.000 0.236 247 D C -0.947 175.433 176.300 0.134 0.000 1.026 247 D CA -0.532 53.571 54.000 0.172 0.000 0.884 247 D CB 2.026 42.861 40.800 0.059 0.000 1.384 247 D HN 0.210 nan 8.370 nan 0.000 0.477 248 E N 0.727 121.000 120.200 0.121 0.000 2.191 248 E HA 0.500 4.850 4.350 0.000 0.000 0.278 248 E C -0.480 176.175 176.600 0.091 0.000 0.972 248 E CA -0.750 55.735 56.400 0.142 0.000 0.804 248 E CB 1.753 31.610 29.700 0.262 0.000 1.110 248 E HN 0.308 nan 8.360 nan 0.000 0.394 249 R N 2.614 123.106 120.500 -0.013 0.000 2.795 249 R HA 0.394 4.734 4.340 0.000 0.000 0.275 249 R C -2.564 173.469 176.300 -0.445 0.000 0.981 249 R CA -2.187 53.787 56.100 -0.210 0.000 0.917 249 R CB 1.865 31.802 30.300 -0.606 0.000 1.202 249 R HN 0.315 nan 8.270 nan 0.000 0.469 250 P HA -0.060 nan 4.420 nan 0.000 0.270 250 P C -0.756 176.357 177.300 -0.312 0.000 1.227 250 P CA -0.216 62.448 63.100 -0.726 0.000 0.788 250 P CB 0.439 31.972 31.700 -0.279 0.000 0.926 251 N N 0.717 119.279 118.700 -0.231 0.000 2.407 251 N HA -0.024 4.716 4.740 0.000 0.000 0.250 251 N C -0.348 175.239 175.510 0.129 0.000 1.236 251 N CA -0.046 52.999 53.050 -0.008 0.000 0.879 251 N CB -0.244 38.282 38.487 0.065 0.000 1.088 251 N HN 0.266 nan 8.380 nan 0.000 0.450 252 L N 3.628 124.896 121.223 0.074 0.000 2.615 252 L HA -0.094 4.246 4.340 0.000 0.000 0.284 252 L C 1.270 178.123 176.870 -0.028 0.000 1.237 252 L CA 0.537 55.242 54.840 -0.224 0.000 0.905 252 L CB 0.357 42.033 42.059 -0.638 0.000 1.149 252 L HN 0.515 nan 8.230 nan 0.000 0.499 253 V N 2.563 122.438 119.914 -0.066 0.000 3.307 253 V HA 0.424 4.544 4.120 0.000 0.000 0.244 253 V C 0.498 176.614 176.094 0.037 0.000 1.196 253 V CA 0.597 62.927 62.300 0.051 0.000 1.132 253 V CB -0.326 31.513 31.823 0.026 0.000 0.875 253 V HN 0.986 nan 8.190 nan 0.000 0.468 254 R N 0.431 120.914 120.500 -0.029 0.000 2.728 254 R HA 0.691 5.031 4.340 0.000 0.000 0.274 254 R C -1.824 174.501 176.300 0.043 0.000 1.032 254 R CA -0.038 56.056 56.100 -0.009 0.000 0.866 254 R CB 2.035 32.309 30.300 -0.043 0.000 1.263 254 R HN 0.520 nan 8.270 nan 0.000 0.475 255 V N -1.120 118.843 119.914 0.082 0.000 3.040 255 V HA 0.712 4.832 4.120 0.000 0.000 0.312 255 V C -1.023 175.206 176.094 0.224 0.000 1.115 255 V CA -0.551 61.835 62.300 0.143 0.000 0.998 255 V CB 1.804 33.625 31.823 -0.004 0.000 1.042 255 V HN 1.054 nan 8.190 nan 0.000 0.433 256 D N 0.292 120.879 120.400 0.311 0.000 2.658 256 D HA 0.377 5.017 4.640 0.000 0.000 0.243 256 D C 1.355 177.833 176.300 0.297 0.000 1.159 256 D CA 0.488 54.644 54.000 0.260 0.000 1.084 256 D CB 0.255 41.194 40.800 0.232 0.000 1.227 256 D HN 0.733 nan 8.370 nan 0.000 0.636 257 T N -2.744 111.928 114.554 0.196 0.000 2.803 257 T HA -0.151 4.199 4.350 0.000 0.000 0.269 257 T C 1.081 175.844 174.700 0.106 0.000 1.052 257 T CA 1.632 63.808 62.100 0.126 0.000 1.136 257 T CB -0.331 68.570 68.868 0.055 0.000 0.864 257 T HN 0.559 nan 8.240 nan 0.000 0.467 258 E N -0.159 120.147 120.200 0.177 0.000 2.535 258 E HA 0.201 4.551 4.350 0.000 0.000 0.216 258 E C -0.164 176.575 176.600 0.231 0.000 0.845 258 E CA -0.327 56.166 56.400 0.154 0.000 1.306 258 E CB 0.637 30.375 29.700 0.062 0.000 1.291 258 E HN 0.433 nan 8.360 nan 0.000 0.635 259 N N 0.837 119.638 118.700 0.168 0.000 2.335 259 N HA 0.501 5.241 4.740 0.000 0.000 0.304 259 N C -0.964 174.430 175.510 -0.193 0.000 1.135 259 N CA -0.290 52.724 53.050 -0.061 0.000 0.817 259 N CB 2.104 40.441 38.487 -0.250 0.000 1.294 259 N HN -0.056 nan 8.380 nan 0.000 0.497 260 A N 1.412 123.998 122.820 -0.389 0.000 2.305 260 A HA 0.630 4.950 4.320 0.000 0.000 0.322 260 A C -1.409 175.620 177.584 -0.926 0.000 1.187 260 A CA -0.378 51.308 52.037 -0.585 0.000 0.825 260 A CB 0.209 18.852 19.000 -0.596 0.000 1.164 260 A HN 0.611 nan 8.150 nan 0.000 0.498 261 Y N 0.665 120.588 120.300 -0.628 0.000 2.409 261 Y HA 0.636 5.186 4.550 0.000 0.000 0.343 261 Y C -0.547 174.974 175.900 -0.631 0.000 0.973 261 Y CA -0.408 57.427 58.100 -0.443 0.000 1.064 261 Y CB 1.735 40.079 38.460 -0.193 0.000 1.207 261 Y HN 0.603 nan 8.280 nan 0.000 0.452 262 F N -0.312 119.675 119.950 0.061 0.000 2.575 262 F HA 0.592 5.119 4.527 0.000 0.000 0.330 262 F C 1.071 176.875 175.800 0.006 0.000 1.056 262 F CA -1.138 56.856 58.000 -0.010 0.000 0.964 262 F CB 1.558 40.519 39.000 -0.065 0.000 1.258 262 F HN 0.574 nan 8.300 nan 0.000 0.484 263 A N 0.017 122.938 122.820 0.167 0.000 2.225 263 A HA -0.119 4.201 4.320 0.000 0.000 0.215 263 A C 1.677 179.307 177.584 0.076 0.000 1.164 263 A CA 1.368 53.455 52.037 0.084 0.000 0.710 263 A CB -0.759 18.265 19.000 0.041 0.000 0.780 263 A HN 0.788 nan 8.150 nan 0.000 0.473 264 D N -0.633 119.828 120.400 0.102 0.000 2.182 264 D HA -0.015 4.625 4.640 0.000 0.000 0.201 264 D C 1.761 178.114 176.300 0.088 0.000 0.986 264 D CA 1.857 55.906 54.000 0.081 0.000 0.847 264 D CB -0.202 40.650 40.800 0.085 0.000 0.942 264 D HN 0.616 nan 8.370 nan 0.000 0.467 265 G N -0.587 108.284 108.800 0.119 0.000 2.225 265 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 265 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 265 G C 0.508 175.494 174.900 0.144 0.000 0.988 265 G CA 0.828 45.997 45.100 0.116 0.000 0.625 265 G HN 0.631 nan 8.290 nan 0.000 0.527 266 S N -0.158 115.639 115.700 0.162 0.000 2.614 266 S HA 0.780 5.250 4.470 0.000 0.000 0.265 266 S C 0.151 174.888 174.600 0.229 0.000 1.303 266 S CA 0.836 59.133 58.200 0.162 0.000 1.000 266 S CB 1.996 65.257 63.200 0.103 0.000 0.935 266 S HN 2.128 nan 8.310 nan 0.000 0.551 267 S N -0.181 115.591 115.700 0.119 0.000 2.547 267 S HA 0.723 5.193 4.470 0.000 0.000 0.270 267 S C -1.366 173.201 174.600 -0.054 0.000 1.150 267 S CA -0.782 57.377 58.200 -0.068 0.000 0.850 267 S CB 1.500 64.451 63.200 -0.415 0.000 1.118 267 S HN 1.134 nan 8.310 nan 0.000 0.461 268 E N 0.545 120.688 120.200 -0.095 0.000 2.439 268 E HA 0.435 4.785 4.350 0.000 0.000 0.279 268 E C -1.616 174.947 176.600 -0.062 0.000 1.077 268 E CA -1.282 55.084 56.400 -0.056 0.000 0.849 268 E CB 0.703 30.410 29.700 0.012 0.000 1.408 268 E HN 0.407 nan 8.360 nan 0.000 0.457 269 K N 0.945 121.335 120.400 -0.017 0.000 2.350 269 K HA 0.369 4.689 4.320 0.000 0.000 0.279 269 K C -1.185 175.442 176.600 0.045 0.000 1.027 269 K CA -0.161 56.138 56.287 0.019 0.000 0.969 269 K CB 1.152 33.666 32.500 0.023 0.000 0.954 269 K HN 0.407 nan 8.250 nan 0.000 0.474 270 V N 3.918 123.893 119.914 0.101 0.000 2.808 270 V HA 0.111 4.231 4.120 0.000 0.000 0.308 270 V C 0.242 176.476 176.094 0.232 0.000 1.099 270 V CA -0.638 61.733 62.300 0.120 0.000 0.920 270 V CB 2.062 33.916 31.823 0.051 0.000 1.014 270 V HN 0.783 nan 8.190 nan 0.000 0.425 271 D N 2.653 123.156 120.400 0.171 0.000 2.277 271 D HA 0.315 4.955 4.640 0.000 0.000 0.209 271 D C 0.460 176.913 176.300 0.254 0.000 0.970 271 D CA 1.105 55.203 54.000 0.164 0.000 0.874 271 D CB 1.221 42.091 40.800 0.117 0.000 0.982 271 D HN 0.641 nan 8.370 nan 0.000 0.504 272 A N 0.288 123.262 122.820 0.257 0.000 2.594 272 A HA 0.648 4.968 4.320 0.000 0.000 0.295 272 A C -1.434 176.158 177.584 0.012 0.000 1.071 272 A CA -0.582 51.592 52.037 0.229 0.000 0.685 272 A CB 1.413 20.575 19.000 0.271 0.000 1.285 272 A HN 0.006 nan 8.150 nan 0.000 0.405 273 I N 1.835 122.364 120.570 -0.068 0.000 2.436 273 I HA 0.433 4.603 4.170 0.000 0.000 0.289 273 I C -0.963 175.017 176.117 -0.229 0.000 1.010 273 I CA -0.330 60.821 61.300 -0.248 0.000 1.098 273 I CB 1.844 39.574 38.000 -0.450 0.000 1.266 273 I HN 0.483 nan 8.210 nan 0.000 0.434 274 I N 6.953 127.361 120.570 -0.270 0.000 2.355 274 I HA 0.326 4.496 4.170 0.000 0.000 0.288 274 I C -0.482 175.488 176.117 -0.245 0.000 0.999 274 I CA -0.592 60.548 61.300 -0.265 0.000 1.163 274 I CB 1.387 39.154 38.000 -0.389 0.000 1.316 274 I HN 0.334 nan 8.210 nan 0.000 0.454 275 L N 6.147 127.247 121.223 -0.204 0.000 2.342 275 L HA 0.211 4.551 4.340 0.000 0.000 0.285 275 L C -0.087 176.540 176.870 -0.405 0.000 1.095 275 L CA -0.154 54.578 54.840 -0.180 0.000 0.843 275 L CB 0.425 42.474 42.059 -0.016 0.000 1.201 275 L HN 0.726 nan 8.230 nan 0.000 0.445 276 C N 1.540 120.682 119.300 -0.264 0.000 2.565 276 C HA 0.161 4.621 4.460 0.000 0.000 0.451 276 C C 1.679 176.614 174.990 -0.092 0.000 1.301 276 C CA -0.326 58.544 59.018 -0.247 0.000 1.638 276 C CB -1.457 26.189 27.740 -0.156 0.000 2.236 276 C HN 0.861 nan 8.230 nan 0.000 0.603 277 T N -2.218 112.287 114.554 -0.082 0.000 3.134 277 T HA 0.490 4.840 4.350 0.000 0.000 0.260 277 T C 1.008 175.886 174.700 0.297 0.000 1.027 277 T CA 0.582 62.785 62.100 0.171 0.000 0.913 277 T CB 0.239 69.239 68.868 0.220 0.000 1.046 277 T HN 0.996 nan 8.240 nan 0.000 0.553 278 G N 0.877 109.782 108.800 0.175 0.000 2.681 278 G HA2 -0.046 3.914 3.960 0.000 0.000 0.220 278 G HA3 -0.046 3.914 3.960 0.000 0.000 0.220 278 G C -1.057 173.808 174.900 -0.058 0.000 1.353 278 G CA -0.663 44.559 45.100 0.203 0.000 0.872 278 G HN 0.468 nan 8.290 nan 0.000 0.557 279 Y N -0.819 119.687 120.300 0.344 0.000 2.638 279 Y HA 0.711 5.261 4.550 0.000 0.000 0.339 279 Y C 0.848 176.847 175.900 0.165 0.000 1.084 279 Y CA -0.525 57.703 58.100 0.213 0.000 1.068 279 Y CB 1.740 40.328 38.460 0.214 0.000 1.294 279 Y HN 0.819 nan 8.280 nan 0.000 0.480 280 I N -1.574 119.140 120.570 0.240 0.000 2.693 280 I HA 0.580 4.750 4.170 0.000 0.000 0.303 280 I C -1.095 175.064 176.117 0.070 0.000 1.025 280 I CA -1.028 60.368 61.300 0.160 0.000 1.086 280 I CB 1.794 39.851 38.000 0.096 0.000 1.268 280 I HN 0.529 nan 8.210 nan 0.000 0.440 281 H N 3.177 122.232 119.070 -0.024 0.000 2.878 281 H HA 0.353 4.909 4.556 0.000 0.000 0.290 281 H C -1.061 174.092 175.328 -0.292 0.000 1.065 281 H CA 0.576 56.511 56.048 -0.187 0.000 1.477 281 H CB -0.078 29.638 29.762 -0.077 0.000 1.484 281 H HN 0.543 nan 8.280 nan 0.000 0.504 282 H N 3.624 122.274 119.070 -0.699 0.000 2.924 282 H HA 0.282 4.838 4.556 0.000 0.000 0.333 282 H C -1.657 173.156 175.328 -0.858 0.000 0.979 282 H CA -1.120 54.609 56.048 -0.532 0.000 1.326 282 H CB 0.105 29.710 29.762 -0.263 0.000 1.600 282 H HN 0.438 nan 8.280 nan 0.000 0.520 283 F N 7.176 126.799 119.950 -0.544 0.000 2.564 283 F HA 0.294 4.821 4.527 0.000 0.000 0.361 283 F C -1.792 173.466 175.800 -0.904 0.000 1.161 283 F CA -2.002 55.504 58.000 -0.823 0.000 1.198 283 F CB 1.603 40.182 39.000 -0.701 0.000 1.424 283 F HN 0.472 nan 8.300 nan 0.000 0.517 284 P HA -0.127 nan 4.420 nan 0.000 0.230 284 P C 0.935 178.147 177.300 -0.146 0.000 1.158 284 P CA 0.983 63.870 63.100 -0.355 0.000 0.769 284 P CB -0.252 31.341 31.700 -0.178 0.000 0.807 285 F N -1.747 118.211 119.950 0.013 0.000 2.693 285 F HA 0.397 4.924 4.527 0.000 0.000 0.303 285 F C 0.406 176.310 175.800 0.173 0.000 1.097 285 F CA -0.830 57.219 58.000 0.083 0.000 1.330 285 F CB -0.783 38.257 39.000 0.066 0.000 1.067 285 F HN -0.313 nan 8.300 nan 0.000 0.565 286 L N 1.497 122.639 121.223 -0.135 0.000 2.346 286 L HA 0.440 4.780 4.340 0.000 0.000 0.276 286 L C -0.398 176.464 176.870 -0.014 0.000 1.006 286 L CA -1.008 53.788 54.840 -0.074 0.000 0.817 286 L CB 1.314 43.177 42.059 -0.326 0.000 1.272 286 L HN -0.029 nan 8.230 nan 0.000 0.421 287 N N 0.792 119.531 118.700 0.065 0.000 2.347 287 N HA 0.065 4.805 4.740 0.000 0.000 0.253 287 N C 0.390 175.891 175.510 -0.014 0.000 1.274 287 N CA -0.506 52.577 53.050 0.056 0.000 0.941 287 N CB 0.654 39.211 38.487 0.117 0.000 1.200 287 N HN 0.507 nan 8.380 nan 0.000 0.514 288 D N 0.071 120.484 120.400 0.022 0.000 2.218 288 D HA -0.150 4.490 4.640 0.000 0.000 0.204 288 D C 1.130 177.477 176.300 0.078 0.000 0.976 288 D CA 0.884 54.908 54.000 0.040 0.000 0.853 288 D CB -0.199 40.634 40.800 0.056 0.000 0.939 288 D HN 0.602 nan 8.370 nan 0.000 0.481 289 D N 0.325 120.765 120.400 0.067 0.000 2.218 289 D HA -0.171 4.469 4.640 0.000 0.000 0.204 289 D C 1.807 178.207 176.300 0.167 0.000 0.976 289 D CA 0.731 54.804 54.000 0.122 0.000 0.853 289 D CB -0.452 40.400 40.800 0.085 0.000 0.939 289 D HN 0.300 nan 8.370 nan 0.000 0.481 290 L N -1.188 119.926 121.223 -0.182 0.000 2.817 290 L HA 0.227 4.567 4.340 0.000 0.000 0.248 290 L C 1.189 177.286 176.870 -1.288 0.000 1.133 290 L CA -0.463 53.854 54.840 -0.872 0.000 0.935 290 L CB 0.544 42.005 42.059 -0.996 0.000 1.266 290 L HN -0.168 nan 8.230 nan 0.000 0.535 291 R N 1.850 121.969 120.500 -0.635 0.000 2.202 291 R HA 0.277 4.617 4.340 0.000 0.000 0.334 291 R C -0.659 175.402 176.300 -0.398 0.000 1.036 291 R CA -0.656 55.153 56.100 -0.486 0.000 0.878 291 R CB 0.947 31.141 30.300 -0.177 0.000 1.067 291 R HN -0.058 nan 8.270 nan 0.000 0.457 292 L N 5.625 126.518 121.223 -0.550 0.000 2.410 292 L HA 0.206 4.546 4.340 0.000 0.000 0.273 292 L C -1.153 175.740 176.870 0.037 0.000 1.152 292 L CA 0.304 54.961 54.840 -0.305 0.000 0.855 292 L CB 1.361 42.934 42.059 -0.809 0.000 1.129 292 L HN 0.366 nan 8.230 nan 0.000 0.463 293 V N 5.374 125.319 119.914 0.052 0.000 2.409 293 V HA 0.664 4.784 4.120 0.000 0.000 0.290 293 V C -0.054 176.005 176.094 -0.058 0.000 1.017 293 V CA -0.220 62.104 62.300 0.040 0.000 0.841 293 V CB 1.285 33.146 31.823 0.063 0.000 1.003 293 V HN 0.943 nan 8.190 nan 0.000 0.426 294 T N 3.872 118.331 114.554 -0.159 0.000 2.830 294 T HA 0.364 4.714 4.350 0.000 0.000 0.322 294 T C -1.132 173.411 174.700 -0.262 0.000 1.501 294 T CA -0.732 61.214 62.100 -0.257 0.000 1.036 294 T CB 1.613 70.232 68.868 -0.415 0.000 1.379 294 T HN 0.741 nan 8.240 nan 0.000 0.493 295 N N 2.302 120.914 118.700 -0.147 0.000 2.379 295 N HA 0.236 4.976 4.740 0.000 0.000 0.260 295 N C -0.298 175.196 175.510 -0.027 0.000 1.254 295 N CA -0.540 52.484 53.050 -0.043 0.000 0.958 295 N CB 0.000 38.486 38.487 -0.002 0.000 1.208 295 N HN 0.603 nan 8.380 nan 0.000 0.532 296 N N -0.326 118.476 118.700 0.169 0.000 2.416 296 N HA 0.099 4.839 4.740 0.000 0.000 0.265 296 N C -0.670 174.972 175.510 0.219 0.000 1.195 296 N CA -0.178 53.043 53.050 0.285 0.000 0.943 296 N CB 0.011 38.766 38.487 0.447 0.000 1.115 296 N HN 0.680 nan 8.380 nan 0.000 0.481 297 R N 1.873 122.480 120.500 0.179 0.000 2.728 297 R HA 0.253 4.593 4.340 0.000 0.000 0.274 297 R C -0.160 176.268 176.300 0.214 0.000 1.030 297 R CA -0.864 55.347 56.100 0.185 0.000 0.876 297 R CB 0.155 30.523 30.300 0.114 0.000 1.259 297 R HN 0.239 nan 8.270 nan 0.000 0.468 298 L N -0.451 120.930 121.223 0.263 0.000 2.217 298 L HA 0.134 4.474 4.340 0.000 0.000 0.211 298 L C 0.481 177.596 176.870 0.410 0.000 1.107 298 L CA 1.040 56.095 54.840 0.359 0.000 0.783 298 L CB 0.018 42.288 42.059 0.351 0.000 0.919 298 L HN 0.445 nan 8.230 nan 0.000 0.442 299 W N 1.773 123.128 121.300 0.092 0.000 2.387 299 W HA 0.303 4.963 4.660 0.000 0.000 0.285 299 W C -2.803 173.720 176.519 0.006 0.000 1.011 299 W CA -1.917 55.463 57.345 0.058 0.000 1.576 299 W CB 1.184 30.747 29.460 0.172 0.000 1.540 299 W HN -0.192 nan 8.180 nan 0.000 0.383 300 P HA -0.010 nan 4.420 nan 0.000 0.269 300 P C -0.061 176.973 177.300 -0.443 0.000 1.209 300 P CA 0.022 62.919 63.100 -0.338 0.000 0.776 300 P CB 1.002 32.478 31.700 -0.374 0.000 0.876 301 L N 3.260 124.376 121.223 -0.178 0.000 2.468 301 L HA 0.255 4.595 4.340 0.000 0.000 0.254 301 L C 1.150 177.950 176.870 -0.117 0.000 1.171 301 L CA 0.535 55.329 54.840 -0.076 0.000 0.809 301 L CB -0.724 41.343 42.059 0.013 0.000 1.155 301 L HN 0.479 nan 8.230 nan 0.000 0.473 302 N N -0.059 118.587 118.700 -0.090 0.000 2.948 302 N HA -0.202 4.538 4.740 0.000 0.000 0.239 302 N C -1.217 174.216 175.510 -0.128 0.000 0.954 302 N CA 1.064 53.995 53.050 -0.198 0.000 0.941 302 N CB -1.211 37.043 38.487 -0.389 0.000 1.101 302 N HN 0.406 nan 8.380 nan 0.000 0.579 303 L N 1.158 122.340 121.223 -0.067 0.000 2.345 303 L HA 0.352 4.692 4.340 0.000 0.000 0.274 303 L C -0.214 176.687 176.870 0.052 0.000 0.999 303 L CA -0.970 53.869 54.840 -0.002 0.000 0.849 303 L CB 0.839 42.807 42.059 -0.150 0.000 1.220 303 L HN 0.097 nan 8.230 nan 0.000 0.422 304 Y N 5.504 125.844 120.300 0.067 0.000 2.465 304 Y HA 0.051 4.601 4.550 0.000 0.000 0.331 304 Y C 0.836 176.827 175.900 0.152 0.000 1.102 304 Y CA -0.413 57.770 58.100 0.138 0.000 1.358 304 Y CB 0.418 38.966 38.460 0.146 0.000 1.213 304 Y HN 0.490 nan 8.280 nan 0.000 0.525 305 K N 4.162 124.285 120.400 -0.462 0.000 3.016 305 K HA -0.230 4.090 4.320 0.000 0.000 0.262 305 K C 0.916 177.474 176.600 -0.069 0.000 1.043 305 K CA 1.002 57.070 56.287 -0.365 0.000 0.761 305 K CB -2.117 29.904 32.500 -0.799 0.000 1.230 305 K HN 1.405 nan 8.250 nan 0.000 0.485 306 G N -1.573 107.045 108.800 -0.304 0.000 2.166 306 G HA2 -0.355 3.605 3.960 0.000 0.000 0.260 306 G HA3 -0.355 3.605 3.960 0.000 0.000 0.260 306 G C 0.716 175.586 174.900 -0.050 0.000 0.986 306 G CA 0.624 45.418 45.100 -0.511 0.000 0.683 306 G HN 0.352 nan 8.290 nan 0.000 0.527 307 V N -1.447 118.547 119.914 0.133 0.000 3.161 307 V HA 0.201 4.321 4.120 0.000 0.000 0.228 307 V C 1.125 177.469 176.094 0.416 0.000 1.415 307 V CA 0.838 63.341 62.300 0.338 0.000 1.285 307 V CB 0.976 33.079 31.823 0.467 0.000 1.100 307 V HN 0.212 nan 8.190 nan 0.000 0.478 308 V N 1.871 122.019 119.914 0.390 0.000 2.406 308 V HA 0.160 4.280 4.120 0.000 0.000 0.272 308 V C -0.238 176.013 176.094 0.262 0.000 1.043 308 V CA -0.440 62.011 62.300 0.252 0.000 0.915 308 V CB 0.925 32.950 31.823 0.337 0.000 0.988 308 V HN 0.602 nan 8.190 nan 0.000 0.466 309 W N 5.153 126.476 121.300 0.037 0.000 2.591 309 W HA 0.067 4.727 4.660 0.000 0.000 0.330 309 W C 0.798 177.325 176.519 0.014 0.000 1.435 309 W CA -0.235 57.166 57.345 0.094 0.000 1.350 309 W CB 0.531 30.077 29.460 0.144 0.000 1.434 309 W HN 0.804 nan 8.180 nan 0.000 0.553 310 E N 2.436 122.397 120.200 -0.398 0.000 2.204 310 E HA -0.209 4.141 4.350 0.000 0.000 0.194 310 E C 1.264 177.603 176.600 -0.435 0.000 0.989 310 E CA 1.108 57.302 56.400 -0.342 0.000 0.824 310 E CB 0.226 29.770 29.700 -0.260 0.000 0.756 310 E HN 0.467 nan 8.360 nan 0.000 0.477 311 D N 0.290 120.218 120.400 -0.786 0.000 2.277 311 D HA -0.045 4.595 4.640 0.000 0.000 0.208 311 D C 0.369 176.544 176.300 -0.207 0.000 0.962 311 D CA 0.729 54.449 54.000 -0.467 0.000 0.865 311 D CB 0.163 40.692 40.800 -0.451 0.000 0.939 311 D HN -0.008 nan 8.370 nan 0.000 0.510 312 N N -0.125 118.528 118.700 -0.079 0.000 2.664 312 N HA 0.085 4.825 4.740 0.000 0.000 0.268 312 N C -2.657 172.892 175.510 0.064 0.000 1.222 312 N CA -1.266 51.773 53.050 -0.019 0.000 0.805 312 N CB 1.774 40.235 38.487 -0.044 0.000 1.399 312 N HN -0.246 nan 8.380 nan 0.000 0.547 313 P HA 0.125 nan 4.420 nan 0.000 0.256 313 P C 0.270 177.503 177.300 -0.111 0.000 1.335 313 P CA 0.424 63.478 63.100 -0.077 0.000 0.808 313 P CB 0.156 31.834 31.700 -0.038 0.000 1.305 314 K N -1.336 119.106 120.400 0.070 0.000 2.404 314 K HA 0.141 4.461 4.320 0.000 0.000 0.194 314 K C 0.158 176.919 176.600 0.268 0.000 1.023 314 K CA -0.045 56.438 56.287 0.326 0.000 1.094 314 K CB 0.028 32.739 32.500 0.352 0.000 0.841 314 K HN 0.129 nan 8.250 nan 0.000 0.523 315 F N 0.661 120.508 119.950 -0.172 0.000 2.443 315 F HA 0.413 4.940 4.527 0.000 0.000 0.335 315 F C -0.725 174.773 175.800 -0.503 0.000 1.104 315 F CA -0.993 56.833 58.000 -0.291 0.000 1.013 315 F CB 0.785 39.639 39.000 -0.243 0.000 1.136 315 F HN -0.246 nan 8.300 nan 0.000 0.470 316 F N 4.157 123.841 119.950 -0.444 0.000 2.577 316 F HA 0.521 5.048 4.527 0.000 0.000 0.318 316 F C -1.369 174.206 175.800 -0.374 0.000 1.065 316 F CA -1.028 56.866 58.000 -0.177 0.000 0.929 316 F CB 1.669 40.594 39.000 -0.124 0.000 1.237 316 F HN 0.259 nan 8.300 nan 0.000 0.468 317 Y N 2.822 123.229 120.300 0.177 0.000 2.391 317 Y HA 0.592 5.142 4.550 0.000 0.000 0.341 317 Y C -0.599 175.383 175.900 0.138 0.000 0.965 317 Y CA -1.054 57.106 58.100 0.102 0.000 1.067 317 Y CB 1.666 40.186 38.460 0.100 0.000 1.199 317 Y HN 0.195 nan 8.280 nan 0.000 0.450 318 I N 2.153 122.878 120.570 0.259 0.000 2.441 318 I HA 0.404 4.574 4.170 0.000 0.000 0.295 318 I C 0.931 177.160 176.117 0.187 0.000 0.994 318 I CA -0.692 60.736 61.300 0.212 0.000 1.144 318 I CB 1.092 39.161 38.000 0.115 0.000 1.314 318 I HN 0.904 nan 8.210 nan 0.000 0.445 319 G N 5.519 114.483 108.800 0.272 0.000 2.160 319 G HA2 -0.238 3.722 3.960 0.000 0.000 0.251 319 G HA3 -0.238 3.722 3.960 0.000 0.000 0.251 319 G C 0.674 175.771 174.900 0.330 0.000 1.008 319 G CA -0.073 45.198 45.100 0.285 0.000 0.724 319 G HN 0.465 nan 8.290 nan 0.000 0.514 320 M N -0.626 119.108 119.600 0.223 0.000 2.556 320 M HA 0.184 4.664 4.480 0.000 0.000 0.245 320 M C 1.309 177.511 176.300 -0.163 0.000 1.128 320 M CA 0.743 56.055 55.300 0.020 0.000 1.069 320 M CB -0.342 32.268 32.600 0.017 0.000 1.469 320 M HN 0.402 nan 8.290 nan 0.000 0.494 321 Q N 0.814 120.668 119.800 0.090 0.000 2.382 321 Q HA 0.119 4.459 4.340 0.000 0.000 0.229 321 Q C -0.076 176.132 176.000 0.347 0.000 1.006 321 Q CA 0.011 55.900 55.803 0.143 0.000 0.916 321 Q CB 0.387 29.252 28.738 0.212 0.000 1.235 321 Q HN 0.041 nan 8.270 nan 0.000 0.512 322 D N 0.511 121.138 120.400 0.379 0.000 2.400 322 D HA -0.030 4.610 4.640 0.000 0.000 0.238 322 D C -0.898 175.701 176.300 0.497 0.000 1.157 322 D CA 0.336 54.644 54.000 0.513 0.000 0.889 322 D CB 0.612 41.677 40.800 0.441 0.000 1.199 322 D HN 0.292 nan 8.370 nan 0.000 0.436 323 Q N 2.286 122.337 119.800 0.419 0.000 2.401 323 Q HA 0.237 4.577 4.340 0.000 0.000 0.260 323 Q C -0.212 175.848 176.000 0.100 0.000 1.034 323 Q CA -0.629 55.389 55.803 0.358 0.000 0.737 323 Q CB 1.228 30.232 28.738 0.442 0.000 1.227 323 Q HN 0.598 nan 8.270 nan 0.000 0.488 324 W N 0.639 122.009 121.300 0.117 0.000 2.587 324 W HA 0.059 4.719 4.660 0.000 0.000 0.307 324 W C 0.257 176.735 176.519 -0.068 0.000 1.138 324 W CA 0.181 57.441 57.345 -0.141 0.000 1.450 324 W CB -0.124 29.159 29.460 -0.295 0.000 1.149 324 W HN 0.479 nan 8.180 nan 0.000 0.512 325 Y N 1.539 122.021 120.300 0.304 0.000 2.426 325 Y HA 0.115 4.665 4.550 0.000 0.000 0.344 325 Y C 1.547 177.476 175.900 0.048 0.000 1.256 325 Y CA 0.784 59.029 58.100 0.243 0.000 1.451 325 Y CB 0.722 39.325 38.460 0.238 0.000 1.342 325 Y HN -0.038 nan 8.280 nan 0.000 0.600 326 S N 0.007 115.699 115.700 -0.013 0.000 4.585 326 S HA 0.080 4.550 4.470 0.000 0.000 0.155 326 S C 1.259 175.361 174.600 -0.830 0.000 0.954 326 S CA -0.188 57.772 58.200 -0.400 0.000 1.213 326 S CB -0.293 62.846 63.200 -0.102 0.000 1.901 326 S HN 0.343 nan 8.310 nan 0.000 0.805 327 F N 5.087 124.790 119.950 -0.410 0.000 2.091 327 F HA -0.032 4.495 4.527 0.000 0.000 0.299 327 F C 2.352 178.089 175.800 -0.105 0.000 1.103 327 F CA 1.758 59.648 58.000 -0.184 0.000 1.228 327 F CB -1.697 37.229 39.000 -0.124 0.000 0.984 327 F HN 0.633 nan 8.300 nan 0.000 0.477 328 N N -0.072 118.677 118.700 0.082 0.000 2.457 328 N HA -0.131 4.609 4.740 0.000 0.000 0.180 328 N C 1.518 177.006 175.510 -0.037 0.000 1.050 328 N CA 0.879 53.955 53.050 0.043 0.000 0.906 328 N CB -0.915 37.530 38.487 -0.070 0.000 0.968 328 N HN 0.393 nan 8.380 nan 0.000 0.445 329 M N -0.420 119.140 119.600 -0.066 0.000 2.132 329 M HA -0.030 4.450 4.480 0.000 0.000 0.263 329 M C 0.813 177.135 176.300 0.037 0.000 1.065 329 M CA 1.529 56.787 55.300 -0.071 0.000 1.122 329 M CB -0.092 32.506 32.600 -0.003 0.000 1.365 329 M HN 0.021 nan 8.290 nan 0.000 0.411 330 F N 1.034 121.100 119.950 0.194 0.000 2.134 330 F HA -0.194 4.333 4.527 0.000 0.000 0.299 330 F C 2.063 177.921 175.800 0.097 0.000 1.097 330 F CA 1.019 59.125 58.000 0.176 0.000 1.264 330 F CB -1.697 37.444 39.000 0.235 0.000 1.001 330 F HN 0.220 nan 8.300 nan 0.000 0.479 331 D N 0.391 120.900 120.400 0.180 0.000 2.092 331 D HA -0.163 4.477 4.640 0.000 0.000 0.193 331 D C 2.417 178.571 176.300 -0.242 0.000 0.994 331 D CA 1.704 55.678 54.000 -0.043 0.000 0.828 331 D CB -0.762 39.758 40.800 -0.467 0.000 0.963 331 D HN 0.199 nan 8.370 nan 0.000 0.450 332 A N 0.649 123.221 122.820 -0.413 0.000 1.908 332 A HA -0.267 4.053 4.320 0.000 0.000 0.218 332 A C 2.122 179.674 177.584 -0.055 0.000 1.181 332 A CA 1.763 53.590 52.037 -0.350 0.000 0.627 332 A CB -0.663 18.147 19.000 -0.317 0.000 0.818 332 A HN 0.274 nan 8.150 nan 0.000 0.445 333 Q N -0.901 118.923 119.800 0.040 0.000 2.079 333 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 333 Q C 2.438 178.549 176.000 0.185 0.000 0.974 333 Q CA 1.248 57.147 55.803 0.160 0.000 0.840 333 Q CB -0.347 28.534 28.738 0.238 0.000 0.898 333 Q HN 0.683 nan 8.270 nan 0.000 0.430 334 A N 0.440 123.360 122.820 0.167 0.000 1.930 334 A HA -0.160 4.160 4.320 0.000 0.000 0.217 334 A C 1.714 179.271 177.584 -0.044 0.000 1.175 334 A CA 0.710 52.781 52.037 0.056 0.000 0.627 334 A CB -0.870 18.178 19.000 0.081 0.000 0.815 334 A HN 0.523 nan 8.150 nan 0.000 0.443 335 W N -1.389 119.811 121.300 -0.166 0.000 2.381 335 W HA -0.192 4.468 4.660 0.000 0.000 0.301 335 W C 2.187 178.618 176.519 -0.146 0.000 1.205 335 W CA 1.604 58.849 57.345 -0.166 0.000 1.285 335 W CB -0.478 28.939 29.460 -0.073 0.000 1.133 335 W HN 0.596 nan 8.180 nan 0.000 0.521 336 Y N 1.191 121.523 120.300 0.053 0.000 2.114 336 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 336 Y C 2.470 178.323 175.900 -0.078 0.000 1.143 336 Y CA 2.622 60.722 58.100 -0.000 0.000 1.135 336 Y CB -0.975 37.493 38.460 0.013 0.000 0.980 336 Y HN -0.134 nan 8.280 nan 0.000 0.499 337 A N 1.156 123.829 122.820 -0.245 0.000 1.892 337 A HA -0.269 4.051 4.320 0.000 0.000 0.218 337 A C 2.450 179.601 177.584 -0.721 0.000 1.188 337 A CA 2.075 53.789 52.037 -0.537 0.000 0.631 337 A CB -1.015 17.708 19.000 -0.462 0.000 0.822 337 A HN 0.588 nan 8.150 nan 0.000 0.447 338 R N -0.407 119.680 120.500 -0.689 0.000 2.094 338 R HA -0.229 4.111 4.340 0.000 0.000 0.239 338 R C 1.477 177.404 176.300 -0.621 0.000 1.137 338 R CA 2.253 57.790 56.100 -0.938 0.000 0.943 338 R CB -0.541 28.991 30.300 -1.279 0.000 0.850 338 R HN 0.440 nan 8.270 nan 0.000 0.433 339 D N -0.226 119.898 120.400 -0.460 0.000 2.178 339 D HA -0.097 4.543 4.640 0.000 0.000 0.201 339 D C 1.921 178.058 176.300 -0.272 0.000 0.980 339 D CA 0.935 54.758 54.000 -0.294 0.000 0.842 339 D CB 0.011 40.715 40.800 -0.160 0.000 0.948 339 D HN 0.100 nan 8.370 nan 0.000 0.472 340 V N 0.705 120.391 119.914 -0.380 0.000 2.358 340 V HA -0.197 3.923 4.120 0.000 0.000 0.246 340 V C 2.430 178.404 176.094 -0.201 0.000 1.047 340 V CA 1.059 63.221 62.300 -0.231 0.000 1.035 340 V CB -0.289 31.437 31.823 -0.162 0.000 0.658 340 V HN 0.197 nan 8.190 nan 0.000 0.452 341 I N -0.559 119.775 120.570 -0.393 0.000 2.226 341 I HA -0.280 3.890 4.170 0.000 0.000 0.245 341 I C 2.251 178.167 176.117 -0.336 0.000 1.100 341 I CA 1.774 62.742 61.300 -0.554 0.000 1.374 341 I CB -0.194 37.440 38.000 -0.610 0.000 1.057 341 I HN 0.264 nan 8.210 nan 0.000 0.413 342 M N -0.032 119.442 119.600 -0.211 0.000 2.659 342 M HA 0.125 4.605 4.480 0.000 0.000 0.243 342 M C 1.366 177.628 176.300 -0.063 0.000 1.111 342 M CA 0.773 56.010 55.300 -0.104 0.000 1.070 342 M CB 0.032 32.572 32.600 -0.101 0.000 1.525 342 M HN 0.458 nan 8.290 nan 0.000 0.517 343 G N 1.059 109.823 108.800 -0.060 0.000 2.148 343 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 343 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 343 G C 0.901 175.799 174.900 -0.005 0.000 0.981 343 G CA 0.464 45.561 45.100 -0.005 0.000 0.670 343 G HN 0.470 nan 8.290 nan 0.000 0.528 344 R N -0.869 119.612 120.500 -0.032 0.000 2.153 344 R HA 0.317 4.657 4.340 0.000 0.000 0.218 344 R C 0.986 177.295 176.300 0.015 0.000 1.072 344 R CA 0.764 56.857 56.100 -0.012 0.000 0.990 344 R CB 0.128 30.409 30.300 -0.032 0.000 0.889 344 R HN 0.429 nan 8.270 nan 0.000 0.452 345 L N 2.139 123.368 121.223 0.010 0.000 2.457 345 L HA 0.376 4.716 4.340 0.000 0.000 0.252 345 L C -2.421 174.502 176.870 0.087 0.000 1.132 345 L CA -2.162 52.716 54.840 0.064 0.000 0.938 345 L CB 1.570 43.676 42.059 0.078 0.000 1.246 345 L HN -0.165 nan 8.230 nan 0.000 0.476 346 P HA 0.062 nan 4.420 nan 0.000 0.269 346 P C -0.488 176.886 177.300 0.122 0.000 1.209 346 P CA -0.424 62.732 63.100 0.093 0.000 0.776 346 P CB 0.612 32.357 31.700 0.075 0.000 0.876 347 L N 4.943 126.231 121.223 0.109 0.000 2.371 347 L HA 0.354 4.694 4.340 0.000 0.000 0.272 347 L C -1.399 175.479 176.870 0.012 0.000 1.124 347 L CA -1.721 53.169 54.840 0.084 0.000 0.816 347 L CB -0.925 41.167 42.059 0.057 0.000 1.129 347 L HN 0.413 nan 8.230 nan 0.000 0.448 348 P HA 0.195 nan 4.420 nan 0.000 0.275 348 P C -0.504 176.732 177.300 -0.106 0.000 1.270 348 P CA -0.542 62.516 63.100 -0.070 0.000 0.791 348 P CB 0.229 31.880 31.700 -0.082 0.000 1.089 349 S N -1.020 114.637 115.700 -0.071 0.000 2.589 349 S HA 0.051 4.521 4.470 0.000 0.000 0.265 349 S C 1.290 175.827 174.600 -0.106 0.000 1.342 349 S CA -0.264 57.895 58.200 -0.068 0.000 1.005 349 S CB 0.494 63.672 63.200 -0.038 0.000 0.909 349 S HN 0.548 nan 8.310 nan 0.000 0.555 350 K N 0.722 121.068 120.400 -0.089 0.000 2.063 350 K HA -0.172 4.148 4.320 0.000 0.000 0.208 350 K C 2.065 178.618 176.600 -0.077 0.000 1.048 350 K CA 1.806 58.033 56.287 -0.100 0.000 0.928 350 K CB -0.312 32.136 32.500 -0.086 0.000 0.713 350 K HN 0.797 nan 8.250 nan 0.000 0.442 351 E N 0.312 120.481 120.200 -0.051 0.000 2.085 351 E HA -0.210 4.140 4.350 0.000 0.000 0.194 351 E C 1.886 178.477 176.600 -0.015 0.000 0.994 351 E CA 1.648 58.032 56.400 -0.027 0.000 0.801 351 E CB 0.071 29.761 29.700 -0.017 0.000 0.743 351 E HN 0.421 nan 8.360 nan 0.000 0.453 352 E N 0.103 120.287 120.200 -0.028 0.000 2.106 352 E HA -0.160 4.190 4.350 0.000 0.000 0.192 352 E C 2.123 178.727 176.600 0.007 0.000 0.984 352 E CA 0.884 57.282 56.400 -0.003 0.000 0.806 352 E CB -0.055 29.640 29.700 -0.010 0.000 0.750 352 E HN 0.284 nan 8.360 nan 0.000 0.458 353 M N 0.642 120.174 119.600 -0.114 0.000 2.086 353 M HA -0.184 4.296 4.480 0.000 0.000 0.261 353 M C 2.228 178.610 176.300 0.137 0.000 1.067 353 M CA 1.397 56.622 55.300 -0.125 0.000 1.116 353 M CB -0.184 32.208 32.600 -0.347 0.000 1.348 353 M HN -0.114 nan 8.290 nan 0.000 0.407 354 K N 0.666 121.100 120.400 0.057 0.000 2.032 354 K HA -0.085 4.235 4.320 0.000 0.000 0.209 354 K C 1.972 178.643 176.600 0.118 0.000 1.048 354 K CA 1.843 58.177 56.287 0.079 0.000 0.927 354 K CB -0.656 31.856 32.500 0.020 0.000 0.712 354 K HN 0.334 nan 8.250 nan 0.000 0.441 355 A N 0.631 123.508 122.820 0.094 0.000 1.940 355 A HA -0.248 4.072 4.320 0.000 0.000 0.219 355 A C 1.997 179.667 177.584 0.143 0.000 1.176 355 A CA 2.260 54.352 52.037 0.093 0.000 0.631 355 A CB -0.825 18.212 19.000 0.062 0.000 0.814 355 A HN 0.475 nan 8.150 nan 0.000 0.446 356 D N -0.787 119.747 120.400 0.223 0.000 2.097 356 D HA -0.093 4.547 4.640 0.000 0.000 0.197 356 D C 2.099 178.633 176.300 0.390 0.000 0.984 356 D CA 1.614 55.805 54.000 0.320 0.000 0.826 356 D CB 0.043 41.128 40.800 0.476 0.000 0.973 356 D HN 0.352 nan 8.370 nan 0.000 0.460 357 S N -0.396 115.554 115.700 0.417 0.000 2.383 357 S HA -0.145 4.325 4.470 0.000 0.000 0.227 357 S C 1.874 176.696 174.600 0.369 0.000 1.026 357 S CA 0.847 59.362 58.200 0.525 0.000 0.981 357 S CB -0.317 63.197 63.200 0.522 0.000 0.818 357 S HN 0.380 nan 8.310 nan 0.000 0.472 358 M N 1.671 121.406 119.600 0.224 0.000 2.117 358 M HA -0.137 4.343 4.480 0.000 0.000 0.262 358 M C 2.134 178.461 176.300 0.046 0.000 1.065 358 M CA 1.648 57.026 55.300 0.130 0.000 1.114 358 M CB -0.363 32.288 32.600 0.084 0.000 1.361 358 M HN 0.357 nan 8.290 nan 0.000 0.408 359 A N -0.353 122.472 122.820 0.009 0.000 1.902 359 A HA -0.201 4.119 4.320 0.000 0.000 0.217 359 A C 1.643 179.062 177.584 -0.274 0.000 1.181 359 A CA 1.588 53.547 52.037 -0.129 0.000 0.623 359 A CB -1.379 17.523 19.000 -0.164 0.000 0.818 359 A HN 0.807 nan 8.150 nan 0.000 0.443 360 W N -0.383 120.690 121.300 -0.378 0.000 2.388 360 W HA -0.094 4.566 4.660 0.000 0.000 0.294 360 W C 2.474 178.631 176.519 -0.603 0.000 1.212 360 W CA 1.601 58.491 57.345 -0.758 0.000 1.271 360 W CB -0.147 28.217 29.460 -1.826 0.000 1.126 360 W HN 0.341 nan 8.180 nan 0.000 0.535 361 R N 1.226 121.610 120.500 -0.193 0.000 2.092 361 R HA -0.135 4.205 4.340 0.000 0.000 0.231 361 R C 1.654 177.952 176.300 -0.003 0.000 1.119 361 R CA 2.000 58.135 56.100 0.057 0.000 0.970 361 R CB -0.732 29.716 30.300 0.247 0.000 0.864 361 R HN 0.212 nan 8.270 nan 0.000 0.440 362 E N -0.049 120.127 120.200 -0.040 0.000 2.085 362 E HA -0.237 4.113 4.350 0.000 0.000 0.194 362 E C 1.771 178.319 176.600 -0.087 0.000 0.994 362 E CA 1.548 57.913 56.400 -0.057 0.000 0.801 362 E CB -0.095 29.565 29.700 -0.067 0.000 0.743 362 E HN 0.136 nan 8.360 nan 0.000 0.453 363 K N 1.418 121.750 120.400 -0.114 0.000 2.025 363 K HA -0.177 4.143 4.320 0.000 0.000 0.207 363 K C 1.969 178.464 176.600 -0.175 0.000 1.049 363 K CA 1.407 57.632 56.287 -0.103 0.000 0.933 363 K CB -0.088 32.371 32.500 -0.067 0.000 0.714 363 K HN 0.029 nan 8.250 nan 0.000 0.438 364 E N 0.319 120.369 120.200 -0.251 0.000 2.114 364 E HA -0.225 4.125 4.350 0.000 0.000 0.199 364 E C 1.748 178.204 176.600 -0.239 0.000 1.008 364 E CA 1.559 57.677 56.400 -0.469 0.000 0.810 364 E CB -0.132 29.437 29.700 -0.217 0.000 0.739 364 E HN 0.367 nan 8.360 nan 0.000 0.456 365 L N 0.509 121.660 121.223 -0.120 0.000 2.362 365 L HA -0.095 4.245 4.340 0.000 0.000 0.219 365 L C 2.594 179.416 176.870 -0.079 0.000 1.134 365 L CA 1.348 56.145 54.840 -0.071 0.000 0.807 365 L CB -0.393 41.645 42.059 -0.035 0.000 0.927 365 L HN 0.265 nan 8.230 nan 0.000 0.447 366 T N -3.137 111.355 114.554 -0.103 0.000 3.088 366 T HA 0.060 4.410 4.350 0.000 0.000 0.259 366 T C 0.696 175.338 174.700 -0.096 0.000 1.122 366 T CA -0.147 61.900 62.100 -0.088 0.000 1.095 366 T CB -0.080 68.737 68.868 -0.086 0.000 0.930 366 T HN -0.119 nan 8.240 nan 0.000 0.508 367 L N 2.052 123.198 121.223 -0.129 0.000 2.367 367 L HA 0.362 4.702 4.340 0.000 0.000 0.275 367 L C 1.047 177.862 176.870 -0.091 0.000 1.129 367 L CA -0.196 54.563 54.840 -0.136 0.000 0.839 367 L CB 1.292 43.229 42.059 -0.202 0.000 1.133 367 L HN 0.031 nan 8.230 nan 0.000 0.453 368 V N 0.259 120.121 119.914 -0.086 0.000 2.948 368 V HA 0.123 4.243 4.120 0.000 0.000 0.234 368 V C 0.869 176.928 176.094 -0.057 0.000 1.205 368 V CA 0.804 63.069 62.300 -0.058 0.000 1.234 368 V CB 0.555 32.347 31.823 -0.052 0.000 1.020 368 V HN 0.854 nan 8.190 nan 0.000 0.491 369 T N -1.296 113.203 114.554 -0.092 0.000 2.899 369 T HA 0.610 4.960 4.350 0.000 0.000 0.284 369 T C 1.315 175.918 174.700 -0.162 0.000 1.004 369 T CA 0.206 62.247 62.100 -0.099 0.000 1.043 369 T CB 1.780 70.582 68.868 -0.110 0.000 1.013 369 T HN 0.313 nan 8.240 nan 0.000 0.518 370 A N 0.511 123.266 122.820 -0.107 0.000 1.927 370 A HA -0.182 4.138 4.320 0.000 0.000 0.220 370 A C 2.269 179.437 177.584 -0.693 0.000 1.185 370 A CA 2.236 54.159 52.037 -0.190 0.000 0.639 370 A CB -1.240 17.847 19.000 0.145 0.000 0.820 370 A HN 1.056 nan 8.150 nan 0.000 0.451 371 E N -0.325 119.525 120.200 -0.583 0.000 2.077 371 E HA -0.233 4.117 4.350 0.000 0.000 0.193 371 E C 1.913 177.958 176.600 -0.926 0.000 0.989 371 E CA 1.399 57.209 56.400 -0.984 0.000 0.800 371 E CB -0.164 29.322 29.700 -0.356 0.000 0.746 371 E HN 0.758 nan 8.360 nan 0.000 0.452 372 E N -0.038 119.860 120.200 -0.504 0.000 2.110 372 E HA -0.201 4.149 4.350 0.000 0.000 0.193 372 E C 2.156 178.536 176.600 -0.367 0.000 0.988 372 E CA 1.337 57.535 56.400 -0.337 0.000 0.804 372 E CB -0.052 29.523 29.700 -0.208 0.000 0.745 372 E HN 0.377 nan 8.360 nan 0.000 0.458 373 M N 0.094 119.382 119.600 -0.521 0.000 2.059 373 M HA -0.176 4.304 4.480 0.000 0.000 0.259 373 M C 2.466 178.403 176.300 -0.605 0.000 1.072 373 M CA 1.695 56.685 55.300 -0.517 0.000 1.117 373 M CB -0.581 31.709 32.600 -0.516 0.000 1.320 373 M HN 0.271 nan 8.290 nan 0.000 0.408 374 Y N -0.577 119.165 120.300 -0.929 0.000 2.352 374 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 374 Y C 2.169 178.041 175.900 -0.046 0.000 1.136 374 Y CA 1.289 59.022 58.100 -0.612 0.000 1.227 374 Y CB -2.082 35.844 38.460 -0.891 0.000 0.991 374 Y HN 0.084 nan 8.280 nan 0.000 0.545 375 T N 0.431 114.923 114.554 -0.103 0.000 2.777 375 T HA -0.222 4.128 4.350 0.000 0.000 0.266 375 T C 1.513 176.293 174.700 0.134 0.000 1.040 375 T CA 1.687 63.845 62.100 0.096 0.000 1.141 375 T CB -0.773 68.075 68.868 -0.033 0.000 0.868 375 T HN 0.608 nan 8.240 nan 0.000 0.444 376 Y N 1.713 121.994 120.300 -0.032 0.000 2.165 376 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 376 Y C 2.711 178.725 175.900 0.191 0.000 1.155 376 Y CA 1.901 60.037 58.100 0.061 0.000 1.164 376 Y CB -0.269 38.206 38.460 0.025 0.000 0.978 376 Y HN 0.178 nan 8.280 nan 0.000 0.513 377 Q N -0.291 119.716 119.800 0.345 0.000 2.119 377 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 377 Q C 2.423 178.463 176.000 0.067 0.000 0.972 377 Q CA 1.451 57.445 55.803 0.318 0.000 0.847 377 Q CB -0.546 28.473 28.738 0.468 0.000 0.903 377 Q HN 0.632 nan 8.270 nan 0.000 0.433 378 G N 0.664 109.499 108.800 0.059 0.000 2.440 378 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 378 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 378 G C 0.982 175.816 174.900 -0.110 0.000 1.154 378 G CA 1.056 46.060 45.100 -0.159 0.000 0.767 378 G HN 0.372 nan 8.290 nan 0.000 0.552 379 D N -0.467 119.929 120.400 -0.006 0.000 2.149 379 D HA -0.140 4.500 4.640 0.000 0.000 0.198 379 D C 1.947 178.306 176.300 0.099 0.000 0.990 379 D CA 0.962 54.972 54.000 0.017 0.000 0.839 379 D CB -0.331 40.470 40.800 0.002 0.000 0.948 379 D HN 0.385 nan 8.370 nan 0.000 0.460 380 Y N 1.590 121.842 120.300 -0.079 0.000 2.114 380 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 380 Y C 2.205 177.965 175.900 -0.234 0.000 1.143 380 Y CA 1.150 59.091 58.100 -0.264 0.000 1.135 380 Y CB -0.680 37.580 38.460 -0.334 0.000 0.980 380 Y HN -0.112 nan 8.280 nan 0.000 0.499 381 I N 0.215 120.515 120.570 -0.450 0.000 2.226 381 I HA -0.326 3.844 4.170 0.000 0.000 0.245 381 I C 2.540 178.434 176.117 -0.372 0.000 1.100 381 I CA 1.738 62.726 61.300 -0.521 0.000 1.374 381 I CB -0.550 37.181 38.000 -0.448 0.000 1.057 381 I HN 0.254 nan 8.210 nan 0.000 0.413 382 Q N 1.377 121.006 119.800 -0.286 0.000 2.045 382 Q HA -0.298 4.042 4.340 0.000 0.000 0.206 382 Q C 2.022 177.925 176.000 -0.161 0.000 0.991 382 Q CA 2.267 57.940 55.803 -0.216 0.000 0.851 382 Q CB -0.535 28.114 28.738 -0.148 0.000 0.911 382 Q HN 0.442 nan 8.270 nan 0.000 0.418 383 N N -0.468 118.159 118.700 -0.122 0.000 2.137 383 N HA -0.183 4.557 4.740 0.000 0.000 0.190 383 N C 1.746 177.156 175.510 -0.168 0.000 1.017 383 N CA 1.630 54.631 53.050 -0.083 0.000 0.859 383 N CB -0.157 38.353 38.487 0.038 0.000 1.002 383 N HN 0.373 nan 8.380 nan 0.000 0.428 384 L N 1.142 122.184 121.223 -0.301 0.000 2.027 384 L HA -0.107 4.233 4.340 0.000 0.000 0.206 384 L C 2.556 179.351 176.870 -0.126 0.000 1.074 384 L CA 0.991 55.655 54.840 -0.293 0.000 0.745 384 L CB -0.485 41.309 42.059 -0.440 0.000 0.898 384 L HN 0.245 nan 8.230 nan 0.000 0.433 385 I N -3.020 117.476 120.570 -0.124 0.000 2.676 385 I HA -0.146 4.024 4.170 0.000 0.000 0.259 385 I C 1.389 177.508 176.117 0.003 0.000 1.194 385 I CA 1.146 62.434 61.300 -0.020 0.000 1.473 385 I CB -0.488 37.532 38.000 0.034 0.000 1.096 385 I HN 0.118 nan 8.210 nan 0.000 0.443 386 D N 1.418 121.799 120.400 -0.030 0.000 2.350 386 D HA -0.062 4.578 4.640 0.000 0.000 0.216 386 D C 2.044 178.363 176.300 0.031 0.000 0.968 386 D CA 1.223 55.221 54.000 -0.004 0.000 0.894 386 D CB -0.018 40.772 40.800 -0.016 0.000 0.909 386 D HN 0.517 nan 8.370 nan 0.000 0.520 387 M N -0.303 119.327 119.600 0.050 0.000 2.465 387 M HA 0.041 4.521 4.480 0.000 0.000 0.249 387 M C 0.749 177.127 176.300 0.130 0.000 1.130 387 M CA 0.386 55.745 55.300 0.097 0.000 1.067 387 M CB 0.535 33.214 32.600 0.131 0.000 1.394 387 M HN -0.064 nan 8.290 nan 0.000 0.483 388 T N -3.480 111.157 114.554 0.138 0.000 2.831 388 T HA 0.265 4.615 4.350 0.000 0.000 0.287 388 T C 0.079 174.883 174.700 0.172 0.000 1.070 388 T CA -0.755 61.458 62.100 0.187 0.000 1.010 388 T CB 1.474 70.523 68.868 0.302 0.000 1.264 388 T HN 0.146 nan 8.240 nan 0.000 0.532 389 D N -0.780 119.756 120.400 0.226 0.000 2.324 389 D HA 0.005 4.645 4.640 0.000 0.000 0.235 389 D C 0.098 176.475 176.300 0.128 0.000 1.095 389 D CA -0.401 53.702 54.000 0.173 0.000 0.871 389 D CB -0.857 40.044 40.800 0.168 0.000 0.906 389 D HN 0.539 nan 8.370 nan 0.000 0.522 390 Y N 1.836 122.061 120.300 -0.126 0.000 2.620 390 Y HA 0.221 4.771 4.550 0.000 0.000 0.330 390 Y C -2.039 173.734 175.900 -0.211 0.000 1.186 390 Y CA -2.133 55.656 58.100 -0.517 0.000 1.467 390 Y CB 0.368 38.354 38.460 -0.791 0.000 1.262 390 Y HN -0.111 nan 8.280 nan 0.000 0.550 391 P HA 0.037 nan 4.420 nan 0.000 0.265 391 P C -1.040 176.216 177.300 -0.073 0.000 1.193 391 P CA 0.070 62.993 63.100 -0.296 0.000 0.765 391 P CB 0.512 31.998 31.700 -0.358 0.000 0.823 392 S N 2.944 118.646 115.700 0.004 0.000 2.576 392 S HA 0.592 5.062 4.470 0.000 0.000 0.276 392 S C -0.092 174.588 174.600 0.133 0.000 1.339 392 S CA -0.351 57.872 58.200 0.038 0.000 1.039 392 S CB -0.243 62.941 63.200 -0.027 0.000 0.902 392 S HN 0.442 nan 8.310 nan 0.000 0.516 393 F N -1.504 118.444 119.950 -0.004 0.000 2.650 393 F HA 0.615 5.142 4.527 0.000 0.000 0.320 393 F C -0.746 175.072 175.800 0.030 0.000 1.091 393 F CA -1.595 56.410 58.000 0.009 0.000 0.962 393 F CB 0.719 39.733 39.000 0.024 0.000 1.363 393 F HN 0.403 nan 8.300 nan 0.000 0.482 394 D N 1.809 122.287 120.400 0.130 0.000 2.435 394 D HA 0.233 4.873 4.640 0.000 0.000 0.230 394 D C 0.969 177.285 176.300 0.027 0.000 1.215 394 D CA 0.319 54.338 54.000 0.032 0.000 0.947 394 D CB 0.330 41.180 40.800 0.083 0.000 1.048 394 D HN 0.653 nan 8.370 nan 0.000 0.512 395 I N 4.631 125.110 120.570 -0.152 0.000 2.252 395 I HA -0.127 4.043 4.170 0.000 0.000 0.245 395 I C -0.759 175.427 176.117 0.115 0.000 1.102 395 I CA 0.543 61.816 61.300 -0.045 0.000 1.385 395 I CB -0.592 37.277 38.000 -0.218 0.000 1.064 395 I HN 0.336 nan 8.210 nan 0.000 0.414 396 P HA -0.173 nan 4.420 nan 0.000 0.216 396 P C 1.330 178.698 177.300 0.113 0.000 1.150 396 P CA 1.665 64.824 63.100 0.098 0.000 0.837 396 P CB -0.009 31.725 31.700 0.056 0.000 0.786 397 A N -1.296 121.581 122.820 0.095 0.000 2.014 397 A HA -0.090 4.230 4.320 0.000 0.000 0.218 397 A C 2.087 179.715 177.584 0.074 0.000 1.163 397 A CA 1.770 53.858 52.037 0.085 0.000 0.652 397 A CB -1.639 17.407 19.000 0.076 0.000 0.808 397 A HN 0.142 nan 8.150 nan 0.000 0.449 398 T N 0.988 115.614 114.554 0.119 0.000 2.777 398 T HA -0.121 4.229 4.350 0.000 0.000 0.266 398 T C 1.787 176.499 174.700 0.021 0.000 1.040 398 T CA 1.386 63.517 62.100 0.051 0.000 1.141 398 T CB -0.378 68.643 68.868 0.256 0.000 0.868 398 T HN 0.491 nan 8.240 nan 0.000 0.444 399 N N 1.282 120.120 118.700 0.230 0.000 2.094 399 N HA -0.082 4.658 4.740 0.000 0.000 0.191 399 N C 1.804 177.408 175.510 0.157 0.000 1.023 399 N CA 0.966 54.198 53.050 0.302 0.000 0.857 399 N CB -0.201 38.527 38.487 0.402 0.000 1.013 399 N HN 0.179 nan 8.380 nan 0.000 0.426 400 K N 0.441 120.910 120.400 0.115 0.000 2.148 400 K HA 0.061 4.381 4.320 0.000 0.000 0.204 400 K C 1.948 178.560 176.600 0.021 0.000 1.050 400 K CA 0.777 57.116 56.287 0.086 0.000 0.942 400 K CB -0.895 31.658 32.500 0.088 0.000 0.724 400 K HN 0.259 nan 8.250 nan 0.000 0.446 401 T N 0.884 115.393 114.554 -0.075 0.000 2.777 401 T HA -0.062 4.288 4.350 0.000 0.000 0.266 401 T C 1.673 176.199 174.700 -0.289 0.000 1.040 401 T CA 0.967 62.944 62.100 -0.205 0.000 1.141 401 T CB -0.291 68.358 68.868 -0.364 0.000 0.868 401 T HN 0.010 nan 8.240 nan 0.000 0.444 402 F N 1.009 120.752 119.950 -0.344 0.000 2.134 402 F HA 0.019 4.546 4.527 0.000 0.000 0.299 402 F C 2.094 177.816 175.800 -0.130 0.000 1.097 402 F CA 0.235 58.001 58.000 -0.390 0.000 1.264 402 F CB -0.876 37.443 39.000 -1.135 0.000 1.001 402 F HN 0.058 nan 8.300 nan 0.000 0.479 403 L N 0.323 121.555 121.223 0.014 0.000 2.012 403 L HA -0.206 4.134 4.340 0.000 0.000 0.210 403 L C 2.179 178.969 176.870 -0.133 0.000 1.073 403 L CA 1.871 56.720 54.840 0.016 0.000 0.748 403 L CB -0.819 41.284 42.059 0.072 0.000 0.891 403 L HN 0.150 nan 8.230 nan 0.000 0.431 404 E N -1.376 118.815 120.200 -0.015 0.000 2.038 404 E HA -0.309 4.041 4.350 0.000 0.000 0.195 404 E C 1.841 178.351 176.600 -0.149 0.000 1.000 404 E CA 1.674 58.045 56.400 -0.048 0.000 0.803 404 E CB -0.555 29.249 29.700 0.174 0.000 0.750 404 E HN 0.699 nan 8.360 nan 0.000 0.448 405 W N 2.416 123.653 121.300 -0.104 0.000 2.304 405 W HA -0.258 4.402 4.660 0.000 0.000 0.315 405 W C 1.979 178.513 176.519 0.026 0.000 1.233 405 W CA 1.561 58.942 57.345 0.061 0.000 1.261 405 W CB -0.099 29.347 29.460 -0.023 0.000 1.150 405 W HN -0.165 nan 8.180 nan 0.000 0.494 406 K N -0.280 119.972 120.400 -0.247 0.000 2.032 406 K HA -0.230 4.090 4.320 0.000 0.000 0.209 406 K C 1.900 178.319 176.600 -0.301 0.000 1.048 406 K CA 2.289 58.295 56.287 -0.468 0.000 0.927 406 K CB -1.091 31.293 32.500 -0.194 0.000 0.712 406 K HN 0.495 nan 8.250 nan 0.000 0.441 407 H N -1.134 117.820 119.070 -0.192 0.000 2.353 407 H HA -0.091 4.465 4.556 0.000 0.000 0.300 407 H C 2.091 177.331 175.328 -0.148 0.000 1.090 407 H CA 1.531 57.477 56.048 -0.169 0.000 1.327 407 H CB -0.079 29.580 29.762 -0.172 0.000 1.383 407 H HN 0.462 nan 8.280 nan 0.000 0.508 408 H N 0.356 119.422 119.070 -0.006 0.000 2.387 408 H HA -0.078 4.479 4.556 0.000 0.000 0.299 408 H C 2.103 177.371 175.328 -0.101 0.000 1.090 408 H CA 0.815 56.796 56.048 -0.111 0.000 1.332 408 H CB 0.236 29.886 29.762 -0.186 0.000 1.386 408 H HN 0.247 nan 8.280 nan 0.000 0.516 409 K N 0.968 121.261 120.400 -0.180 0.000 2.026 409 K HA -0.122 4.198 4.320 0.000 0.000 0.208 409 K C 2.099 178.592 176.600 -0.179 0.000 1.048 409 K CA 1.015 57.046 56.287 -0.427 0.000 0.929 409 K CB -0.002 31.983 32.500 -0.859 0.000 0.713 409 K HN 0.212 nan 8.250 nan 0.000 0.439 410 K N 1.180 121.553 120.400 -0.045 0.000 2.032 410 K HA -0.203 4.117 4.320 0.000 0.000 0.209 410 K C 2.053 178.648 176.600 -0.008 0.000 1.048 410 K CA 1.682 57.983 56.287 0.024 0.000 0.927 410 K CB -0.065 32.435 32.500 0.000 0.000 0.712 410 K HN 0.243 nan 8.250 nan 0.000 0.441 411 E N 0.118 120.321 120.200 0.005 0.000 2.077 411 E HA -0.129 4.221 4.350 0.000 0.000 0.193 411 E C 0.534 177.131 176.600 -0.006 0.000 0.989 411 E CA 0.695 57.102 56.400 0.013 0.000 0.800 411 E CB 0.066 29.807 29.700 0.069 0.000 0.746 411 E HN 0.103 nan 8.360 nan 0.000 0.452 412 N N -0.662 118.032 118.700 -0.010 0.000 2.839 412 N HA -0.012 4.728 4.740 0.000 0.000 0.258 412 N C -0.442 175.024 175.510 -0.074 0.000 1.150 412 N CA -0.194 52.828 53.050 -0.047 0.000 0.957 412 N CB 0.890 39.382 38.487 0.008 0.000 1.560 412 N HN -0.057 nan 8.380 nan 0.000 0.588 413 I N 3.116 123.541 120.570 -0.243 0.000 2.567 413 I HA 0.006 4.176 4.170 0.000 0.000 0.257 413 I C 1.473 177.540 176.117 -0.083 0.000 1.184 413 I CA 1.298 62.388 61.300 -0.350 0.000 1.451 413 I CB 0.147 37.632 38.000 -0.859 0.000 1.089 413 I HN 0.604 nan 8.210 nan 0.000 0.441 414 M N -0.822 118.731 119.600 -0.078 0.000 2.509 414 M HA 0.137 4.617 4.480 0.000 0.000 0.250 414 M C 1.620 177.877 176.300 -0.071 0.000 1.132 414 M CA 1.052 56.331 55.300 -0.034 0.000 1.080 414 M CB -1.298 31.374 32.600 0.120 0.000 1.408 414 M HN 0.441 nan 8.290 nan 0.000 0.484 415 T N -3.351 111.177 114.554 -0.042 0.000 3.091 415 T HA 0.105 4.455 4.350 0.000 0.000 0.277 415 T C 1.275 175.963 174.700 -0.021 0.000 0.996 415 T CA -0.453 61.624 62.100 -0.038 0.000 0.897 415 T CB -0.838 68.051 68.868 0.034 0.000 1.109 415 T HN 0.235 nan 8.240 nan 0.000 0.534 416 F N 2.381 122.271 119.950 -0.100 0.000 2.202 416 F HA 0.185 4.712 4.527 0.000 0.000 0.301 416 F C 2.006 177.720 175.800 -0.143 0.000 1.082 416 F CA 0.500 58.491 58.000 -0.015 0.000 1.313 416 F CB -0.518 38.422 39.000 -0.099 0.000 1.024 416 F HN -0.004 nan 8.300 nan 0.000 0.495 417 R N 0.526 120.304 120.500 -1.204 0.000 2.316 417 R HA -0.066 4.274 4.340 0.000 0.000 0.202 417 R C 0.789 176.932 176.300 -0.262 0.000 1.029 417 R CA 0.854 56.181 56.100 -1.289 0.000 1.018 417 R CB -0.458 29.089 30.300 -1.255 0.000 0.888 417 R HN 0.389 nan 8.270 nan 0.000 0.471 418 D N -0.591 119.743 120.400 -0.109 0.000 2.349 418 D HA 0.002 4.642 4.640 0.000 0.000 0.215 418 D C 0.394 176.621 176.300 -0.122 0.000 1.016 418 D CA 0.571 54.548 54.000 -0.038 0.000 0.870 418 D CB 0.190 40.923 40.800 -0.111 0.000 0.917 418 D HN 0.277 nan 8.370 nan 0.000 0.524 419 H N 0.017 119.088 119.070 0.000 0.000 2.509 419 H HA 0.421 4.977 4.556 0.000 0.000 0.359 419 H C 0.114 175.353 175.328 -0.147 0.000 1.253 419 H CA 0.077 56.024 56.048 -0.168 0.000 1.373 419 H CB 1.366 30.846 29.762 -0.470 0.000 1.555 419 H HN -0.173 nan 8.280 nan 0.000 0.586 420 S N 0.231 115.738 115.700 -0.321 0.000 2.568 420 S HA 0.545 5.015 4.470 0.000 0.000 0.293 420 S C -1.357 172.850 174.600 -0.654 0.000 1.089 420 S CA -0.675 57.330 58.200 -0.326 0.000 0.945 420 S CB 1.328 64.449 63.200 -0.132 0.000 1.077 420 S HN 0.426 nan 8.310 nan 0.000 0.485 421 Y N 0.330 120.649 120.300 0.032 0.000 2.644 421 Y HA 0.558 5.109 4.550 0.000 0.000 0.338 421 Y C 0.119 176.004 175.900 -0.025 0.000 1.119 421 Y CA -1.476 56.634 58.100 0.017 0.000 1.060 421 Y CB 1.234 39.677 38.460 -0.028 0.000 1.294 421 Y HN 0.586 nan 8.280 nan 0.000 0.472 422 R N -0.002 120.584 120.500 0.144 0.000 2.404 422 R HA 0.621 4.961 4.340 0.000 0.000 0.291 422 R C -0.200 176.128 176.300 0.046 0.000 1.025 422 R CA -0.785 55.357 56.100 0.069 0.000 0.991 422 R CB 1.543 31.879 30.300 0.059 0.000 1.053 422 R HN 0.579 nan 8.270 nan 0.000 0.479 423 S N 2.555 118.273 115.700 0.030 0.000 2.549 423 S HA 0.036 4.506 4.470 0.000 0.000 0.283 423 S C 1.100 175.724 174.600 0.040 0.000 1.320 423 S CA -0.778 57.441 58.200 0.031 0.000 1.058 423 S CB 0.369 63.600 63.200 0.052 0.000 0.882 423 S HN 0.603 nan 8.310 nan 0.000 0.498 424 L N 4.738 125.986 121.223 0.041 0.000 2.492 424 L HA 0.096 4.436 4.340 0.000 0.000 0.223 424 L C 1.867 178.786 176.870 0.081 0.000 1.132 424 L CA 0.883 55.768 54.840 0.075 0.000 0.850 424 L CB -1.247 40.885 42.059 0.123 0.000 0.966 424 L HN 0.703 nan 8.230 nan 0.000 0.454 425 M N -0.757 118.873 119.600 0.050 0.000 2.357 425 M HA 0.049 4.529 4.480 0.000 0.000 0.266 425 M C 1.953 178.274 176.300 0.035 0.000 1.095 425 M CA 1.459 56.781 55.300 0.035 0.000 1.156 425 M CB -1.188 31.411 32.600 -0.001 0.000 1.365 425 M HN 0.371 nan 8.290 nan 0.000 0.447 426 T N -4.246 110.331 114.554 0.039 0.000 2.959 426 T HA 0.433 4.783 4.350 0.000 0.000 0.254 426 T C 1.474 176.195 174.700 0.035 0.000 1.003 426 T CA 0.800 62.921 62.100 0.035 0.000 0.950 426 T CB 0.489 69.379 68.868 0.038 0.000 1.090 426 T HN 0.488 nan 8.240 nan 0.000 0.503 427 G N 2.136 110.959 108.800 0.038 0.000 2.179 427 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 427 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 427 G C 0.358 175.277 174.900 0.031 0.000 0.977 427 G CA 0.541 45.662 45.100 0.036 0.000 0.641 427 G HN 1.309 nan 8.290 nan 0.000 0.533 428 T N -1.222 113.350 114.554 0.030 0.000 2.870 428 T HA 0.593 4.943 4.350 0.000 0.000 0.300 428 T C 0.535 175.246 174.700 0.017 0.000 0.989 428 T CA 0.153 62.266 62.100 0.022 0.000 1.139 428 T CB 1.539 70.420 68.868 0.023 0.000 0.920 428 T HN 0.633 nan 8.240 nan 0.000 0.537 429 M N 3.781 123.388 119.600 0.012 0.000 2.217 429 M HA 0.521 5.001 4.480 0.000 0.000 0.354 429 M C 0.199 176.492 176.300 -0.011 0.000 1.225 429 M CA -0.558 54.746 55.300 0.007 0.000 1.137 429 M CB 0.000 32.604 32.600 0.006 0.000 1.576 429 M HN 0.908 nan 8.290 nan 0.000 0.461 430 A N 7.906 130.713 122.820 -0.022 0.000 2.401 430 A HA 0.625 4.945 4.320 0.000 0.000 0.259 430 A C -2.401 175.157 177.584 -0.043 0.000 1.103 430 A CA -1.146 50.862 52.037 -0.048 0.000 0.789 430 A CB -0.821 18.140 19.000 -0.065 0.000 1.035 430 A HN 0.701 nan 8.150 nan 0.000 0.491 431 P HA 0.210 nan 4.420 nan 0.000 0.276 431 P C -0.552 176.729 177.300 -0.032 0.000 1.261 431 P CA -0.653 62.424 63.100 -0.039 0.000 0.800 431 P CB 0.640 32.315 31.700 -0.041 0.000 1.066 432 K N 0.697 121.080 120.400 -0.029 0.000 2.382 432 K HA 0.023 4.343 4.320 0.000 0.000 0.275 432 K C 0.265 176.867 176.600 0.003 0.000 1.009 432 K CA -0.132 56.147 56.287 -0.013 0.000 0.970 432 K CB -0.019 32.461 32.500 -0.032 0.000 0.934 432 K HN 0.512 nan 8.250 nan 0.000 0.479 433 H N 1.516 120.532 119.070 -0.090 0.000 2.679 433 H HA 0.016 4.572 4.556 0.000 0.000 0.369 433 H C 0.832 176.071 175.328 -0.148 0.000 1.178 433 H CA 0.462 56.388 56.048 -0.204 0.000 1.419 433 H CB 0.837 30.489 29.762 -0.184 0.000 1.458 433 H HN 0.754 nan 8.280 nan 0.000 0.605 434 H N -0.349 118.299 119.070 -0.703 0.000 2.521 434 H HA 0.155 4.711 4.556 0.000 0.000 0.286 434 H C -0.314 174.835 175.328 -0.299 0.000 1.034 434 H CA 0.725 56.506 56.048 -0.445 0.000 1.278 434 H CB -0.017 29.485 29.762 -0.433 0.000 1.386 434 H HN 0.317 nan 8.280 nan 0.000 0.567 435 T N 1.429 115.846 114.554 -0.229 0.000 2.952 435 T HA 0.364 4.714 4.350 0.000 0.000 0.305 435 T C -2.864 171.944 174.700 0.180 0.000 1.064 435 T CA -1.553 60.597 62.100 0.084 0.000 1.008 435 T CB 2.400 71.396 68.868 0.214 0.000 1.078 435 T HN -0.044 nan 8.240 nan 0.000 0.459 436 P HA 0.084 nan 4.420 nan 0.000 0.269 436 P C 0.071 177.472 177.300 0.168 0.000 1.209 436 P CA -0.441 62.743 63.100 0.140 0.000 0.776 436 P CB 0.678 32.418 31.700 0.066 0.000 0.876 437 W N 4.309 125.590 121.300 -0.032 0.000 2.321 437 W HA -0.224 4.436 4.660 0.000 0.000 0.306 437 W C 1.677 178.058 176.519 -0.229 0.000 1.217 437 W CA 1.199 58.392 57.345 -0.254 0.000 1.257 437 W CB -0.632 28.537 29.460 -0.484 0.000 1.145 437 W HN 0.301 nan 8.180 nan 0.000 0.509 438 I N 0.941 121.431 120.570 -0.134 0.000 2.454 438 I HA -0.256 3.914 4.170 0.000 0.000 0.254 438 I C 1.411 177.278 176.117 -0.418 0.000 1.156 438 I CA 1.999 63.083 61.300 -0.360 0.000 1.433 438 I CB -0.408 37.580 38.000 -0.020 0.000 1.082 438 I HN -0.035 nan 8.210 nan 0.000 0.432 439 D N 0.468 120.723 120.400 -0.241 0.000 2.379 439 D HA 0.236 4.876 4.640 0.000 0.000 0.208 439 D C 1.001 177.220 176.300 -0.134 0.000 1.065 439 D CA 0.398 54.288 54.000 -0.184 0.000 0.848 439 D CB 0.215 40.969 40.800 -0.078 0.000 0.949 439 D HN 0.325 nan 8.370 nan 0.000 0.509 440 A N 1.472 124.229 122.820 -0.106 0.000 3.037 440 A HA 0.137 4.457 4.320 0.000 0.000 0.272 440 A C 1.199 178.817 177.584 0.058 0.000 1.723 440 A CA -0.197 51.917 52.037 0.128 0.000 1.413 440 A CB -0.412 18.884 19.000 0.494 0.000 1.112 440 A HN -0.015 nan 8.150 nan 0.000 0.606 441 L N 0.303 121.506 121.223 -0.033 0.000 2.156 441 L HA 0.015 4.356 4.340 0.000 0.000 0.208 441 L C 1.016 177.992 176.870 0.176 0.000 1.095 441 L CA 1.222 56.013 54.840 -0.082 0.000 0.770 441 L CB -0.528 41.429 42.059 -0.169 0.000 0.914 441 L HN 0.565 nan 8.230 nan 0.000 0.439 442 D N 0.222 120.757 120.400 0.224 0.000 2.343 442 D HA -0.016 4.624 4.640 0.000 0.000 0.255 442 D C 0.406 176.937 176.300 0.386 0.000 1.187 442 D CA -0.003 54.167 54.000 0.284 0.000 0.875 442 D CB 1.139 42.074 40.800 0.224 0.000 1.136 442 D HN 0.260 nan 8.370 nan 0.000 0.469 443 D N 0.857 121.508 120.400 0.419 0.000 2.349 443 D HA -0.063 4.577 4.640 0.000 0.000 0.214 443 D C 0.464 176.898 176.300 0.223 0.000 1.063 443 D CA -0.304 53.944 54.000 0.413 0.000 0.847 443 D CB -0.284 40.825 40.800 0.516 0.000 0.933 443 D HN 0.187 nan 8.370 nan 0.000 0.513 444 S N 0.584 116.412 115.700 0.213 0.000 2.579 444 S HA 0.054 4.524 4.470 0.000 0.000 0.275 444 S C 1.386 176.094 174.600 0.180 0.000 1.345 444 S CA -0.866 57.439 58.200 0.175 0.000 1.031 444 S CB 1.341 64.642 63.200 0.169 0.000 0.892 444 S HN 0.115 nan 8.310 nan 0.000 0.529 445 L N 1.466 122.797 121.223 0.179 0.000 2.042 445 L HA -0.100 4.240 4.340 0.000 0.000 0.210 445 L C 2.199 179.207 176.870 0.230 0.000 1.076 445 L CA 2.506 57.468 54.840 0.203 0.000 0.749 445 L CB -1.970 40.230 42.059 0.234 0.000 0.893 445 L HN 1.081 nan 8.230 nan 0.000 0.432 446 E N -0.326 119.992 120.200 0.196 0.000 2.051 446 E HA -0.197 4.153 4.350 0.000 0.000 0.192 446 E C 2.090 178.798 176.600 0.179 0.000 0.991 446 E CA 1.414 57.917 56.400 0.171 0.000 0.799 446 E CB -0.048 29.735 29.700 0.138 0.000 0.748 446 E HN 0.631 nan 8.360 nan 0.000 0.449 447 A N -0.059 122.882 122.820 0.201 0.000 1.969 447 A HA -0.173 4.147 4.320 0.000 0.000 0.218 447 A C 1.963 179.754 177.584 0.345 0.000 1.169 447 A CA 1.183 53.356 52.037 0.226 0.000 0.635 447 A CB -0.723 18.414 19.000 0.229 0.000 0.810 447 A HN 0.546 nan 8.150 nan 0.000 0.445 448 Y N 0.206 120.618 120.300 0.185 0.000 2.200 448 Y HA -0.012 4.538 4.550 0.000 0.000 0.290 448 Y C 1.764 177.771 175.900 0.179 0.000 1.137 448 Y CA 1.651 59.843 58.100 0.153 0.000 1.163 448 Y CB -0.041 38.355 38.460 -0.108 0.000 0.988 448 Y HN 0.197 nan 8.280 nan 0.000 0.518 449 L N -0.163 121.190 121.223 0.216 0.000 2.558 449 L HA 0.050 4.390 4.340 0.000 0.000 0.225 449 L C 1.334 178.253 176.870 0.082 0.000 1.128 449 L CA 0.338 55.243 54.840 0.109 0.000 0.868 449 L CB -0.457 41.701 42.059 0.164 0.000 1.006 449 L HN 0.172 nan 8.230 nan 0.000 0.454 450 S N -1.367 114.395 115.700 0.103 0.000 2.686 450 S HA 0.095 4.565 4.470 0.000 0.000 0.270 450 S C 0.742 175.331 174.600 -0.018 0.000 1.194 450 S CA -0.545 57.678 58.200 0.038 0.000 0.990 450 S CB 1.261 64.474 63.200 0.021 0.000 1.029 450 S HN 0.060 nan 8.310 nan 0.000 0.560 451 D N 0.203 120.552 120.400 -0.084 0.000 2.323 451 D HA 0.250 4.890 4.640 0.000 0.000 0.209 451 D C 0.348 176.471 176.300 -0.294 0.000 0.973 451 D CA 0.923 54.846 54.000 -0.128 0.000 0.874 451 D CB 0.062 40.812 40.800 -0.082 0.000 0.930 451 D HN 0.419 nan 8.370 nan 0.000 0.521 452 K N 0.000 120.135 120.400 -0.442 0.000 2.780 452 K HA 0.000 4.320 4.320 0.000 0.000 0.191 452 K CA 0.000 55.990 56.287 -0.495 0.000 0.838 452 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543