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 2iw6_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKT FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.583 174.600 -0.028 0.000 1.055 0 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 0 S CB 0.000 63.211 63.200 0.017 0.000 0.593 1 M N 2.361 121.924 119.600 -0.062 0.000 2.431 1 M HA 0.343 4.823 4.480 0.000 0.000 0.237 1 M C 1.573 177.853 176.300 -0.033 0.000 1.130 1 M CA 0.386 55.654 55.300 -0.055 0.000 1.002 1 M CB -0.819 31.624 32.600 -0.261 0.000 1.524 1 M HN 0.506 nan 8.290 nan 0.000 0.482 2 E N 1.544 121.705 120.200 -0.064 0.000 2.130 2 E HA -0.227 4.123 4.350 0.000 0.000 0.196 2 E C 1.021 177.551 176.600 -0.118 0.000 0.998 2 E CA 1.281 57.636 56.400 -0.075 0.000 0.806 2 E CB 0.200 29.859 29.700 -0.068 0.000 0.738 2 E HN 0.457 nan 8.360 nan 0.000 0.459 3 N N -0.340 118.231 118.700 -0.216 0.000 2.515 3 N HA -0.026 4.714 4.740 0.000 0.000 0.185 3 N C -0.472 174.785 175.510 -0.422 0.000 1.109 3 N CA 0.434 53.282 53.050 -0.337 0.000 0.903 3 N CB 0.044 38.265 38.487 -0.443 0.000 0.969 3 N HN 0.034 nan 8.380 nan 0.000 0.450 4 F N 1.034 120.924 119.950 -0.099 0.000 2.408 4 F HA 0.285 4.812 4.527 0.000 0.000 0.344 4 F C 0.732 176.472 175.800 -0.100 0.000 1.112 4 F CA -0.953 56.986 58.000 -0.102 0.000 1.096 4 F CB 1.145 40.067 39.000 -0.130 0.000 1.129 4 F HN -0.189 nan 8.300 nan 0.000 0.486 5 Q N 3.866 123.738 119.800 0.120 0.000 2.333 5 Q HA 0.342 4.682 4.340 0.000 0.000 0.265 5 Q C -1.172 174.840 176.000 0.021 0.000 0.989 5 Q CA -0.634 55.188 55.803 0.032 0.000 0.842 5 Q CB 1.092 29.832 28.738 0.004 0.000 1.262 5 Q HN 0.507 nan 8.270 nan 0.000 0.451 6 K N 2.744 123.128 120.400 -0.027 0.000 2.298 6 K HA 0.204 4.524 4.320 0.000 0.000 0.280 6 K C 0.015 176.605 176.600 -0.017 0.000 1.032 6 K CA -0.297 55.963 56.287 -0.045 0.000 0.958 6 K CB 1.332 33.737 32.500 -0.158 0.000 0.978 6 K HN 0.525 nan 8.250 nan 0.000 0.472 7 V N 1.774 121.688 119.914 -0.000 0.000 2.521 7 V HA -0.032 4.088 4.120 0.000 0.000 0.239 7 V C 0.170 176.279 176.094 0.025 0.000 1.053 7 V CA 0.883 63.178 62.300 -0.009 0.000 1.073 7 V CB -0.169 31.618 31.823 -0.060 0.000 0.746 7 V HN 0.986 nan 8.190 nan 0.000 0.476 8 E N -1.174 119.069 120.200 0.072 0.000 2.401 8 E HA 0.257 4.607 4.350 0.000 0.000 0.283 8 E C -1.393 175.301 176.600 0.158 0.000 1.053 8 E CA -0.901 55.557 56.400 0.097 0.000 0.842 8 E CB 1.106 30.832 29.700 0.043 0.000 1.222 8 E HN -0.157 nan 8.360 nan 0.000 0.429 9 K N 2.434 122.910 120.400 0.126 0.000 2.379 9 K HA 0.223 4.543 4.320 0.000 0.000 0.284 9 K C 0.630 177.207 176.600 -0.038 0.000 1.044 9 K CA 0.140 56.420 56.287 -0.012 0.000 0.974 9 K CB 0.659 33.127 32.500 -0.052 0.000 0.962 9 K HN 0.556 nan 8.250 nan 0.000 0.474 10 I N 1.168 121.690 120.570 -0.080 0.000 2.339 10 I HA -0.048 4.122 4.170 0.000 0.000 0.245 10 I C 1.416 177.477 176.117 -0.092 0.000 1.096 10 I CA 1.002 62.275 61.300 -0.045 0.000 1.408 10 I CB 0.122 38.119 38.000 -0.005 0.000 1.092 10 I HN 0.852 nan 8.210 nan 0.000 0.423 11 G N -0.064 108.643 108.800 -0.156 0.000 2.591 11 G HA2 0.167 4.127 3.960 0.000 0.000 0.104 11 G HA3 0.167 4.127 3.960 0.000 0.000 0.104 11 G C -1.512 173.283 174.900 -0.175 0.000 1.097 11 G CA -0.575 44.438 45.100 -0.144 0.000 1.076 11 G HN 0.119 nan 8.290 nan 0.000 0.485 12 E N -0.602 119.514 120.200 -0.140 0.000 2.290 12 E HA 0.564 4.914 4.350 0.000 0.000 0.274 12 E C 0.555 177.073 176.600 -0.136 0.000 0.889 12 E CA 0.034 56.351 56.400 -0.138 0.000 0.760 12 E CB 2.027 31.667 29.700 -0.101 0.000 1.206 12 E HN 0.745 nan 8.360 nan 0.000 0.419 13 G N 0.229 108.923 108.800 -0.175 0.000 3.048 13 G HA2 -0.024 3.936 3.960 0.000 0.000 0.151 13 G HA3 -0.024 3.936 3.960 0.000 0.000 0.151 13 G C 1.000 175.836 174.900 -0.106 0.000 1.803 13 G CA 0.675 45.663 45.100 -0.186 0.000 1.047 13 G HN 0.566 nan 8.290 nan 0.000 0.513 14 T N -2.446 112.072 114.554 -0.060 0.000 3.065 14 T HA 0.327 4.677 4.350 0.000 0.000 0.252 14 T C 0.221 175.064 174.700 0.238 0.000 1.099 14 T CA 0.926 63.085 62.100 0.097 0.000 1.063 14 T CB -0.287 68.672 68.868 0.153 0.000 0.948 14 T HN 0.773 nan 8.240 nan 0.000 0.506 15 Y N -2.102 118.187 120.300 -0.019 0.000 2.689 15 Y HA 0.639 5.189 4.550 0.000 0.000 0.333 15 Y C 0.252 176.144 175.900 -0.013 0.000 1.208 15 Y CA -1.595 56.497 58.100 -0.013 0.000 1.055 15 Y CB 0.752 39.210 38.460 -0.003 0.000 1.304 15 Y HN 0.392 nan 8.280 nan 0.000 0.455 16 G N -0.118 108.676 108.800 -0.009 0.000 2.804 16 G HA2 0.090 4.050 3.960 0.000 0.000 0.230 16 G HA3 0.090 4.050 3.960 0.000 0.000 0.230 16 G C -1.700 173.130 174.900 -0.116 0.000 1.386 16 G CA -0.442 44.610 45.100 -0.079 0.000 0.875 16 G HN 1.298 nan 8.290 nan 0.000 0.557 17 V N -0.233 119.618 119.914 -0.104 0.000 2.495 17 V HA 0.608 4.728 4.120 0.000 0.000 0.298 17 V C 0.511 176.464 176.094 -0.236 0.000 1.031 17 V CA -0.710 61.477 62.300 -0.188 0.000 0.871 17 V CB 1.697 33.405 31.823 -0.191 0.000 0.988 17 V HN 0.982 nan 8.190 nan 0.000 0.432 18 V N 4.952 124.678 119.914 -0.313 0.000 2.398 18 V HA 0.517 4.637 4.120 0.000 0.000 0.286 18 V C -0.959 174.925 176.094 -0.351 0.000 1.026 18 V CA -0.675 61.494 62.300 -0.218 0.000 0.868 18 V CB 1.056 32.802 31.823 -0.129 0.000 0.982 18 V HN 0.746 nan 8.190 nan 0.000 0.443 19 Y N 2.258 122.579 120.300 0.035 0.000 2.446 19 Y HA 0.476 5.026 4.550 0.000 0.000 0.345 19 Y C 0.308 176.225 175.900 0.029 0.000 0.984 19 Y CA -0.879 57.236 58.100 0.026 0.000 1.058 19 Y CB 1.844 40.315 38.460 0.019 0.000 1.220 19 Y HN 0.492 nan 8.280 nan 0.000 0.455 20 K N 2.326 122.824 120.400 0.164 0.000 2.297 20 K HA 0.734 5.054 4.320 0.000 0.000 0.286 20 K C -0.987 175.613 176.600 -0.000 0.000 1.053 20 K CA -0.105 56.191 56.287 0.016 0.000 0.940 20 K CB 0.354 32.761 32.500 -0.154 0.000 1.019 20 K HN 0.826 nan 8.250 nan 0.000 0.475 21 A N 4.256 127.058 122.820 -0.029 0.000 2.479 21 A HA 0.667 4.987 4.320 0.000 0.000 0.296 21 A C -1.328 176.276 177.584 0.033 0.000 1.121 21 A CA -1.115 50.922 52.037 0.000 0.000 0.743 21 A CB 1.201 20.191 19.000 -0.016 0.000 1.323 21 A HN 0.928 nan 8.150 nan 0.000 0.415 22 R N 0.963 121.519 120.500 0.093 0.000 2.740 22 R HA 0.546 4.886 4.340 0.000 0.000 0.282 22 R C -0.820 175.586 176.300 0.177 0.000 0.969 22 R CA -0.874 55.297 56.100 0.119 0.000 0.918 22 R CB 1.155 31.468 30.300 0.022 0.000 1.175 22 R HN 0.528 nan 8.270 nan 0.000 0.464 23 N N 2.077 120.854 118.700 0.129 0.000 2.431 23 N HA 0.008 4.748 4.740 0.000 0.000 0.265 23 N C 0.028 175.482 175.510 -0.095 0.000 1.184 23 N CA 0.071 53.061 53.050 -0.100 0.000 0.943 23 N CB 1.023 39.443 38.487 -0.112 0.000 1.080 23 N HN 0.661 nan 8.380 nan 0.000 0.477 24 K N 3.408 123.725 120.400 -0.138 0.000 2.155 24 K HA -0.015 4.305 4.320 0.000 0.000 0.203 24 K C 1.584 178.131 176.600 -0.089 0.000 1.052 24 K CA 0.764 56.995 56.287 -0.093 0.000 0.948 24 K CB 0.266 32.710 32.500 -0.093 0.000 0.728 24 K HN 0.501 nan 8.250 nan 0.000 0.448 25 L N 0.863 122.014 121.223 -0.120 0.000 2.109 25 L HA -0.112 4.229 4.340 0.000 0.000 0.207 25 L C 2.537 179.366 176.870 -0.069 0.000 1.086 25 L CA 1.586 56.369 54.840 -0.095 0.000 0.760 25 L CB -0.420 41.571 42.059 -0.115 0.000 0.910 25 L HN 0.352 nan 8.230 nan 0.000 0.437 26 T N -5.615 108.898 114.554 -0.069 0.000 2.971 26 T HA 0.279 4.629 4.350 0.000 0.000 0.252 26 T C 1.447 176.135 174.700 -0.020 0.000 1.022 26 T CA 0.534 62.611 62.100 -0.040 0.000 0.980 26 T CB 1.022 69.870 68.868 -0.034 0.000 1.044 26 T HN 0.373 nan 8.240 nan 0.000 0.501 27 G N 1.512 110.300 108.800 -0.020 0.000 2.199 27 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 27 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 27 G C -0.121 174.790 174.900 0.018 0.000 0.982 27 G CA 0.234 45.331 45.100 -0.004 0.000 0.632 27 G HN 0.834 nan 8.290 nan 0.000 0.529 28 E N 0.739 120.959 120.200 0.034 0.000 2.480 28 E HA 0.327 4.677 4.350 0.000 0.000 0.258 28 E C 0.544 177.200 176.600 0.093 0.000 0.984 28 E CA -0.155 56.288 56.400 0.072 0.000 0.930 28 E CB 0.465 30.220 29.700 0.092 0.000 0.936 28 E HN 0.222 nan 8.360 nan 0.000 0.466 29 V N 5.600 125.561 119.914 0.078 0.000 2.546 29 V HA 0.332 4.452 4.120 0.000 0.000 0.284 29 V C 0.328 176.500 176.094 0.130 0.000 1.050 29 V CA -0.327 61.991 62.300 0.031 0.000 0.981 29 V CB 0.975 32.745 31.823 -0.088 0.000 0.990 29 V HN 0.559 nan 8.190 nan 0.000 0.474 30 V N 1.387 121.364 119.914 0.106 0.000 3.159 30 V HA 1.023 5.143 4.120 0.000 0.000 0.308 30 V C -0.374 175.831 176.094 0.185 0.000 1.190 30 V CA -0.947 61.454 62.300 0.167 0.000 1.037 30 V CB 2.018 33.884 31.823 0.072 0.000 1.060 30 V HN 1.142 nan 8.190 nan 0.000 0.437 31 A N 2.818 125.790 122.820 0.254 0.000 2.287 31 A HA 0.850 5.170 4.320 0.000 0.000 0.317 31 A C -0.707 177.000 177.584 0.205 0.000 1.220 31 A CA -0.610 51.581 52.037 0.255 0.000 0.835 31 A CB 0.671 19.830 19.000 0.265 0.000 1.180 31 A HN 0.992 nan 8.150 nan 0.000 0.500 32 L N 2.775 124.090 121.223 0.153 0.000 2.265 32 L HA 0.387 4.727 4.340 0.000 0.000 0.289 32 L C 0.454 177.463 176.870 0.233 0.000 1.033 32 L CA -0.325 54.604 54.840 0.147 0.000 0.814 32 L CB 1.415 43.526 42.059 0.086 0.000 1.203 32 L HN 0.722 nan 8.230 nan 0.000 0.423 33 K N 5.167 125.705 120.400 0.231 0.000 2.264 33 K HA 0.226 4.546 4.320 0.000 0.000 0.277 33 K C -0.558 176.104 176.600 0.102 0.000 1.067 33 K CA -0.618 55.758 56.287 0.147 0.000 0.900 33 K CB 0.773 33.382 32.500 0.181 0.000 1.124 33 K HN 0.332 nan 8.250 nan 0.000 0.469 34 K N 5.852 126.293 120.400 0.069 0.000 2.211 34 K HA 0.301 4.621 4.320 0.000 0.000 0.275 34 K C -1.027 175.511 176.600 -0.104 0.000 1.024 34 K CA -0.511 55.721 56.287 -0.091 0.000 0.887 34 K CB 0.689 33.237 32.500 0.081 0.000 1.084 34 K HN 0.623 nan 8.250 nan 0.000 0.463 35 I N 4.206 124.672 120.570 -0.173 0.000 2.439 35 I HA 0.282 4.452 4.170 0.000 0.000 0.285 35 I C 0.038 176.114 176.117 -0.069 0.000 1.021 35 I CA -0.714 60.559 61.300 -0.045 0.000 1.091 35 I CB 1.813 39.847 38.000 0.056 0.000 1.242 35 I HN 0.439 nan 8.210 nan 0.000 0.439 36 R N 6.467 126.952 120.500 -0.024 0.000 2.370 36 R HA 0.410 4.750 4.340 0.000 0.000 0.309 36 R C -0.921 175.382 176.300 0.005 0.000 1.059 36 R CA -0.210 55.880 56.100 -0.016 0.000 0.981 36 R CB 0.428 30.730 30.300 0.004 0.000 0.972 36 R HN 0.575 nan 8.270 nan 0.000 0.437 37 L N 3.753 124.978 121.223 0.004 0.000 2.326 37 L HA 0.168 4.508 4.340 0.000 0.000 0.278 37 L C 0.023 176.904 176.870 0.018 0.000 1.092 37 L CA -0.353 54.499 54.840 0.020 0.000 0.810 37 L CB 1.285 43.365 42.059 0.036 0.000 1.153 37 L HN 0.533 nan 8.230 nan 0.000 0.439 38 D N 2.440 122.851 120.400 0.018 0.000 2.619 38 D HA 0.112 4.752 4.640 0.000 0.000 0.224 38 D C 0.304 176.613 176.300 0.016 0.000 1.133 38 D CA 0.051 54.060 54.000 0.015 0.000 1.017 38 D CB 0.385 41.193 40.800 0.012 0.000 1.077 38 D HN 0.475 nan 8.370 nan 0.000 0.503 39 T N 0.243 114.807 114.554 0.016 0.000 2.766 39 T HA 0.030 4.380 4.350 0.000 0.000 0.295 39 T C 1.210 175.918 174.700 0.012 0.000 1.024 39 T CA -0.291 61.818 62.100 0.015 0.000 1.018 39 T CB 0.913 69.790 68.868 0.014 0.000 1.002 39 T HN 0.280 nan 8.240 nan 0.000 0.532 40 E N -1.465 118.742 120.200 0.011 0.000 4.570 40 E HA -0.275 4.075 4.350 0.000 0.000 0.259 40 E C 1.306 177.912 176.600 0.009 0.000 0.782 40 E CA 2.305 58.710 56.400 0.010 0.000 1.422 40 E CB -1.892 27.813 29.700 0.009 0.000 1.734 40 E HN 0.862 nan 8.360 nan 0.000 0.390 41 T N -3.967 110.593 114.554 0.010 0.000 3.518 41 T HA 0.201 4.551 4.350 0.000 0.000 0.211 41 T C 1.133 175.838 174.700 0.009 0.000 0.940 41 T CA 0.195 62.301 62.100 0.009 0.000 1.307 41 T CB 0.214 69.087 68.868 0.009 0.000 1.392 41 T HN -0.032 nan 8.240 nan 0.000 0.382 42 E N 1.263 121.468 120.200 0.008 0.000 2.511 42 E HA 0.402 4.752 4.350 0.000 0.000 0.209 42 E C 1.318 177.921 176.600 0.007 0.000 0.986 42 E CA 0.594 56.998 56.400 0.006 0.000 0.974 42 E CB 0.929 30.631 29.700 0.003 0.000 1.030 42 E HN 0.853 nan 8.360 nan 0.000 0.490 43 G N 1.223 110.030 108.800 0.012 0.000 2.498 43 G HA2 -0.298 3.662 3.960 0.000 0.000 0.245 43 G HA3 -0.298 3.662 3.960 0.000 0.000 0.245 43 G C -0.115 174.794 174.900 0.016 0.000 1.204 43 G CA -0.226 44.885 45.100 0.018 0.000 0.933 43 G HN 0.066 nan 8.290 nan 0.000 0.574 44 V N 3.420 123.344 119.914 0.017 0.000 2.488 44 V HA 0.426 4.546 4.120 0.000 0.000 0.277 44 V C -1.358 174.721 176.094 -0.026 0.000 1.046 44 V CA -0.541 61.761 62.300 0.003 0.000 0.986 44 V CB 0.910 32.735 31.823 0.002 0.000 0.989 44 V HN 0.639 nan 8.190 nan 0.000 0.475 45 P HA 0.104 nan 4.420 nan 0.000 0.266 45 P C 0.942 178.165 177.300 -0.127 0.000 1.195 45 P CA 0.002 63.043 63.100 -0.098 0.000 0.768 45 P CB 0.557 32.165 31.700 -0.153 0.000 0.838 46 S N 1.010 116.642 115.700 -0.114 0.000 2.400 46 S HA -0.202 4.268 4.470 0.000 0.000 0.232 46 S C 1.704 176.210 174.600 -0.156 0.000 1.025 46 S CA 1.806 59.945 58.200 -0.102 0.000 0.993 46 S CB -1.607 61.553 63.200 -0.067 0.000 0.808 46 S HN 0.680 nan 8.310 nan 0.000 0.478 47 T N 0.770 115.154 114.554 -0.284 0.000 2.777 47 T HA 0.133 4.483 4.350 0.000 0.000 0.266 47 T C 1.988 176.430 174.700 -0.429 0.000 1.040 47 T CA 0.972 62.811 62.100 -0.435 0.000 1.141 47 T CB -0.738 67.657 68.868 -0.787 0.000 0.868 47 T HN 0.487 nan 8.240 nan 0.000 0.444 48 A N 1.497 124.057 122.820 -0.433 0.000 1.873 48 A HA 0.167 4.488 4.320 0.000 0.000 0.215 48 A C 2.394 179.959 177.584 -0.032 0.000 1.186 48 A CA 1.160 53.148 52.037 -0.082 0.000 0.616 48 A CB -0.873 18.135 19.000 0.014 0.000 0.823 48 A HN 0.539 nan 8.150 nan 0.000 0.442 49 I N -0.781 119.747 120.570 -0.071 0.000 2.091 49 I HA -0.339 3.832 4.170 0.000 0.000 0.239 49 I C 2.852 178.953 176.117 -0.027 0.000 1.061 49 I CA 1.834 63.104 61.300 -0.049 0.000 1.317 49 I CB -0.320 37.651 38.000 -0.049 0.000 1.031 49 I HN 0.298 nan 8.210 nan 0.000 0.401 50 R N 0.326 120.808 120.500 -0.029 0.000 2.082 50 R HA -0.258 4.082 4.340 0.000 0.000 0.234 50 R C 2.284 178.611 176.300 0.046 0.000 1.136 50 R CA 2.112 58.213 56.100 0.003 0.000 0.935 50 R CB -0.473 29.825 30.300 -0.004 0.000 0.842 50 R HN 0.399 nan 8.270 nan 0.000 0.430 51 E N 0.779 121.029 120.200 0.082 0.000 2.070 51 E HA -0.240 4.110 4.350 0.000 0.000 0.197 51 E C 1.852 178.512 176.600 0.100 0.000 1.004 51 E CA 1.679 58.181 56.400 0.171 0.000 0.805 51 E CB -0.115 29.779 29.700 0.324 0.000 0.744 51 E HN 0.327 nan 8.360 nan 0.000 0.451 52 I N 0.945 121.550 120.570 0.058 0.000 2.202 52 I HA -0.262 3.908 4.170 0.000 0.000 0.242 52 I C 2.690 178.793 176.117 -0.024 0.000 1.091 52 I CA 1.340 62.639 61.300 -0.002 0.000 1.368 52 I CB -0.406 37.574 38.000 -0.033 0.000 1.058 52 I HN 0.213 nan 8.210 nan 0.000 0.410 53 S N 1.271 116.961 115.700 -0.016 0.000 2.382 53 S HA -0.100 4.370 4.470 0.000 0.000 0.228 53 S C 1.929 176.520 174.600 -0.015 0.000 1.027 53 S CA 1.007 59.198 58.200 -0.016 0.000 0.991 53 S CB -0.751 62.442 63.200 -0.011 0.000 0.823 53 S HN 0.399 nan 8.310 nan 0.000 0.469 54 L N -0.260 120.958 121.223 -0.008 0.000 2.162 54 L HA 0.181 4.521 4.340 0.000 0.000 0.205 54 L C 2.368 179.182 176.870 -0.092 0.000 1.086 54 L CA 0.316 55.150 54.840 -0.009 0.000 0.778 54 L CB -0.470 41.621 42.059 0.054 0.000 0.928 54 L HN 0.254 nan 8.230 nan 0.000 0.446 55 L N 0.323 121.457 121.223 -0.149 0.000 2.275 55 L HA -0.122 4.218 4.340 0.000 0.000 0.215 55 L C 2.294 179.076 176.870 -0.145 0.000 1.119 55 L CA 1.638 56.326 54.840 -0.253 0.000 0.790 55 L CB -0.636 41.297 42.059 -0.210 0.000 0.919 55 L HN 0.143 nan 8.230 nan 0.000 0.443 56 K N -0.895 119.453 120.400 -0.086 0.000 2.217 56 K HA -0.075 4.245 4.320 0.000 0.000 0.202 56 K C 1.776 178.357 176.600 -0.033 0.000 1.051 56 K CA 0.910 57.162 56.287 -0.057 0.000 0.952 56 K CB 0.062 32.537 32.500 -0.042 0.000 0.736 56 K HN 0.401 nan 8.250 nan 0.000 0.453 57 E N 0.580 120.767 120.200 -0.022 0.000 2.158 57 E HA -0.041 4.309 4.350 0.000 0.000 0.191 57 E C 0.089 176.707 176.600 0.030 0.000 0.982 57 E CA 0.490 56.901 56.400 0.020 0.000 0.823 57 E CB 0.163 29.887 29.700 0.040 0.000 0.766 57 E HN 0.201 nan 8.360 nan 0.000 0.468 58 L N 2.627 123.837 121.223 -0.020 0.000 2.358 58 L HA 0.191 4.531 4.340 0.000 0.000 0.274 58 L C 0.034 176.851 176.870 -0.089 0.000 1.136 58 L CA -0.204 54.640 54.840 0.007 0.000 0.970 58 L CB -0.032 41.990 42.059 -0.062 0.000 1.314 58 L HN 0.004 nan 8.230 nan 0.000 0.427 59 N N 2.593 121.241 118.700 -0.087 0.000 2.485 59 N HA 0.244 4.984 4.740 0.000 0.000 0.243 59 N C -1.157 174.104 175.510 -0.416 0.000 0.987 59 N CA -0.502 52.437 53.050 -0.184 0.000 0.940 59 N CB 0.640 39.071 38.487 -0.093 0.000 1.122 59 N HN 0.534 nan 8.380 nan 0.000 0.509 60 H N 3.285 122.028 119.070 -0.546 0.000 3.038 60 H HA 0.302 4.858 4.556 0.000 0.000 0.362 60 H C -2.035 173.092 175.328 -0.335 0.000 1.167 60 H CA -1.304 54.352 56.048 -0.654 0.000 1.197 60 H CB 1.937 31.031 29.762 -1.114 0.000 1.840 60 H HN 0.334 nan 8.280 nan 0.000 0.540 61 P HA -0.129 nan 4.420 nan 0.000 0.220 61 P C -0.163 177.022 177.300 -0.191 0.000 1.144 61 P CA 1.369 64.242 63.100 -0.379 0.000 0.800 61 P CB 0.236 31.691 31.700 -0.408 0.000 0.772 62 N N -1.235 117.437 118.700 -0.046 0.000 2.214 62 N HA 0.220 4.960 4.740 0.000 0.000 0.214 62 N C 0.079 175.646 175.510 0.096 0.000 1.132 62 N CA -0.105 52.994 53.050 0.082 0.000 0.856 62 N CB 0.259 38.829 38.487 0.138 0.000 1.020 62 N HN 0.154 nan 8.380 nan 0.000 0.509 63 I N 0.299 120.911 120.570 0.070 0.000 2.509 63 I HA 0.232 4.402 4.170 0.000 0.000 0.293 63 I C -0.206 175.923 176.117 0.020 0.000 1.020 63 I CA -1.224 60.121 61.300 0.076 0.000 1.088 63 I CB 2.286 40.304 38.000 0.030 0.000 1.267 63 I HN -0.219 nan 8.210 nan 0.000 0.430 64 V N 6.646 126.599 119.914 0.064 0.000 2.599 64 V HA 0.042 4.162 4.120 0.000 0.000 0.300 64 V C 0.408 176.553 176.094 0.085 0.000 1.034 64 V CA 0.147 62.486 62.300 0.064 0.000 1.115 64 V CB 0.565 32.425 31.823 0.062 0.000 0.934 64 V HN 0.625 nan 8.190 nan 0.000 0.485 65 K N 5.683 126.137 120.400 0.089 0.000 2.349 65 K HA 0.226 4.546 4.320 0.000 0.000 0.289 65 K C -0.489 176.182 176.600 0.120 0.000 1.064 65 K CA -0.570 55.753 56.287 0.059 0.000 0.947 65 K CB 0.887 33.401 32.500 0.022 0.000 1.007 65 K HN 0.576 nan 8.250 nan 0.000 0.478 66 L N 5.800 127.026 121.223 0.005 0.000 2.433 66 L HA 0.038 4.379 4.340 0.000 0.000 0.275 66 L C 0.537 177.309 176.870 -0.164 0.000 1.128 66 L CA 0.666 55.358 54.840 -0.246 0.000 0.875 66 L CB 0.284 42.182 42.059 -0.269 0.000 1.171 66 L HN 0.712 nan 8.230 nan 0.000 0.463 67 L N 2.819 123.940 121.223 -0.169 0.000 2.316 67 L HA 0.339 4.679 4.340 0.000 0.000 0.207 67 L C 0.028 176.862 176.870 -0.061 0.000 1.070 67 L CA 0.235 55.035 54.840 -0.067 0.000 0.820 67 L CB 0.098 42.150 42.059 -0.010 0.000 0.992 67 L HN 0.620 nan 8.230 nan 0.000 0.466 68 D N -1.841 118.497 120.400 -0.104 0.000 2.648 68 D HA 0.372 5.013 4.640 0.000 0.000 0.244 68 D C -1.480 174.767 176.300 -0.089 0.000 1.244 68 D CA -0.185 53.782 54.000 -0.055 0.000 0.772 68 D CB 2.778 43.592 40.800 0.024 0.000 1.379 68 D HN -0.356 nan 8.370 nan 0.000 0.428 69 V N 2.696 122.588 119.914 -0.036 0.000 2.444 69 V HA 0.547 4.668 4.120 0.000 0.000 0.294 69 V C -0.159 175.977 176.094 0.071 0.000 1.022 69 V CA -0.567 61.725 62.300 -0.014 0.000 0.850 69 V CB 1.477 33.272 31.823 -0.048 0.000 0.992 69 V HN 0.415 nan 8.190 nan 0.000 0.426 70 I N 4.412 125.066 120.570 0.140 0.000 2.362 70 I HA 0.423 4.593 4.170 0.000 0.000 0.289 70 I C -0.048 176.250 176.117 0.302 0.000 0.994 70 I CA -0.209 61.215 61.300 0.207 0.000 1.158 70 I CB 1.147 39.256 38.000 0.182 0.000 1.315 70 I HN 0.686 nan 8.210 nan 0.000 0.451 71 H N 5.801 124.941 119.070 0.117 0.000 2.423 71 H HA 0.262 4.818 4.556 0.000 0.000 0.237 71 H C -0.182 175.191 175.328 0.075 0.000 1.391 71 H CA -0.540 55.558 56.048 0.083 0.000 1.453 71 H CB 0.708 30.500 29.762 0.050 0.000 1.484 71 H HN 0.730 nan 8.280 nan 0.000 0.505 72 T N -0.329 114.304 114.554 0.131 0.000 2.754 72 T HA 0.003 4.353 4.350 0.000 0.000 0.286 72 T C 1.373 176.057 174.700 -0.026 0.000 0.997 72 T CA -0.291 61.830 62.100 0.035 0.000 0.982 72 T CB 1.273 70.204 68.868 0.105 0.000 1.027 72 T HN 0.755 nan 8.240 nan 0.000 0.529 73 E N 0.633 120.812 120.200 -0.035 0.000 2.358 73 E HA -0.086 4.264 4.350 0.000 0.000 0.195 73 E C 1.401 178.006 176.600 0.009 0.000 1.010 73 E CA 0.962 57.344 56.400 -0.030 0.000 0.856 73 E CB -0.436 29.246 29.700 -0.029 0.000 0.795 73 E HN 0.812 nan 8.360 nan 0.000 0.504 74 N N 0.142 118.856 118.700 0.023 0.000 2.278 74 N HA 0.041 4.781 4.740 0.000 0.000 0.181 74 N C 0.333 175.852 175.510 0.014 0.000 1.023 74 N CA 0.558 53.623 53.050 0.025 0.000 0.862 74 N CB 0.177 38.687 38.487 0.037 0.000 1.003 74 N HN -0.126 nan 8.380 nan 0.000 0.431 75 K N -0.591 119.817 120.400 0.014 0.000 2.509 75 K HA 0.536 4.856 4.320 0.000 0.000 0.266 75 K C -2.167 174.413 176.600 -0.033 0.000 0.987 75 K CA -0.774 55.469 56.287 -0.074 0.000 0.868 75 K CB 1.930 34.311 32.500 -0.198 0.000 1.421 75 K HN -0.143 nan 8.250 nan 0.000 0.444 76 L N 2.494 123.639 121.223 -0.129 0.000 2.385 76 L HA 0.516 4.856 4.340 0.000 0.000 0.273 76 L C -1.802 174.943 176.870 -0.209 0.000 0.990 76 L CA -0.433 54.386 54.840 -0.035 0.000 0.821 76 L CB 1.107 43.174 42.059 0.013 0.000 1.279 76 L HN 0.599 nan 8.230 nan 0.000 0.412 77 Y N 4.856 125.184 120.300 0.048 0.000 2.352 77 Y HA 0.609 5.159 4.550 0.000 0.000 0.339 77 Y C -0.228 175.644 175.900 -0.046 0.000 0.992 77 Y CA -0.801 57.303 58.100 0.007 0.000 1.100 77 Y CB 1.570 40.022 38.460 -0.013 0.000 1.192 77 Y HN 0.312 nan 8.280 nan 0.000 0.458 78 L N 4.380 125.642 121.223 0.065 0.000 2.307 78 L HA 0.638 4.978 4.340 0.000 0.000 0.284 78 L C -0.818 175.923 176.870 -0.215 0.000 1.023 78 L CA -1.204 53.550 54.840 -0.145 0.000 0.810 78 L CB 1.352 43.287 42.059 -0.207 0.000 1.231 78 L HN 0.312 nan 8.230 nan 0.000 0.423 79 V N 3.300 123.014 119.914 -0.333 0.000 2.328 79 V HA 0.420 4.540 4.120 0.000 0.000 0.278 79 V C -0.281 175.605 176.094 -0.346 0.000 1.021 79 V CA -0.256 61.891 62.300 -0.255 0.000 0.838 79 V CB 0.989 32.714 31.823 -0.164 0.000 0.999 79 V HN 0.427 nan 8.190 nan 0.000 0.447 80 F N 2.378 122.325 119.950 -0.006 0.000 2.470 80 F HA 0.462 4.989 4.527 0.000 0.000 0.329 80 F C 0.946 176.771 175.800 0.041 0.000 1.072 80 F CA -0.880 57.127 58.000 0.012 0.000 0.989 80 F CB 1.334 40.340 39.000 0.010 0.000 1.193 80 F HN 0.629 nan 8.300 nan 0.000 0.481 81 E N 1.367 121.714 120.200 0.245 0.000 2.415 81 E HA -0.005 4.345 4.350 0.000 0.000 0.262 81 E C -1.213 175.521 176.600 0.224 0.000 1.038 81 E CA -0.331 56.183 56.400 0.190 0.000 0.921 81 E CB 0.696 30.468 29.700 0.120 0.000 0.950 81 E HN 0.495 nan 8.360 nan 0.000 0.438 82 F N 3.164 123.161 119.950 0.078 0.000 2.411 82 F HA 0.347 4.874 4.527 0.000 0.000 0.355 82 F C -1.239 174.588 175.800 0.045 0.000 1.117 82 F CA -0.757 57.277 58.000 0.056 0.000 1.139 82 F CB 0.516 39.550 39.000 0.056 0.000 1.120 82 F HN 0.372 nan 8.300 nan 0.000 0.493 83 L N 6.175 126.975 121.223 -0.705 0.000 2.325 83 L HA 0.276 4.616 4.340 0.000 0.000 0.278 83 L C 1.199 177.505 176.870 -0.939 0.000 1.023 83 L CA -0.518 53.967 54.840 -0.591 0.000 0.811 83 L CB 1.378 43.260 42.059 -0.296 0.000 1.249 83 L HN 0.750 nan 8.230 nan 0.000 0.431 84 H N 1.654 120.406 119.070 -0.530 0.000 2.325 84 H HA -0.187 4.369 4.556 0.000 0.000 0.293 84 H C 0.144 175.333 175.328 -0.232 0.000 1.106 84 H CA 2.354 58.238 56.048 -0.274 0.000 1.247 84 H CB 0.383 30.115 29.762 -0.050 0.000 1.359 84 H HN 0.653 nan 8.280 nan 0.000 0.488 85 Q N -0.729 118.890 119.800 -0.301 0.000 2.804 85 Q HA 0.169 4.509 4.340 0.000 0.000 0.302 85 Q C -1.584 174.319 176.000 -0.162 0.000 0.885 85 Q CA -0.674 54.982 55.803 -0.245 0.000 0.759 85 Q CB 1.514 30.133 28.738 -0.199 0.000 1.465 85 Q HN 0.359 nan 8.270 nan 0.000 0.432 86 D N 0.610 120.939 120.400 -0.118 0.000 2.348 86 D HA 0.116 4.756 4.640 0.000 0.000 0.249 86 D C 0.669 176.948 176.300 -0.035 0.000 1.110 86 D CA -0.604 53.336 54.000 -0.101 0.000 0.967 86 D CB 1.688 42.429 40.800 -0.097 0.000 1.139 86 D HN 0.510 nan 8.370 nan 0.000 0.466 87 L N 0.621 121.811 121.223 -0.056 0.000 2.141 87 L HA -0.165 4.175 4.340 0.000 0.000 0.209 87 L C 2.241 179.185 176.870 0.123 0.000 1.094 87 L CA 1.566 56.425 54.840 0.031 0.000 0.763 87 L CB -0.710 41.326 42.059 -0.039 0.000 0.908 87 L HN 0.447 nan 8.230 nan 0.000 0.437 88 K N -0.746 119.686 120.400 0.053 0.000 2.063 88 K HA -0.161 4.160 4.320 0.000 0.000 0.208 88 K C 1.770 178.415 176.600 0.074 0.000 1.048 88 K CA 2.081 58.406 56.287 0.062 0.000 0.928 88 K CB -0.461 32.053 32.500 0.024 0.000 0.713 88 K HN 0.419 nan 8.250 nan 0.000 0.442 89 T N 0.930 115.526 114.554 0.070 0.000 2.788 89 T HA -0.132 4.218 4.350 0.000 0.000 0.268 89 T C 1.539 176.322 174.700 0.139 0.000 1.044 89 T CA 1.333 63.480 62.100 0.079 0.000 1.139 89 T CB -0.364 68.534 68.868 0.050 0.000 0.867 89 T HN 0.252 nan 8.240 nan 0.000 0.454 90 F N 1.894 121.872 119.950 0.048 0.000 2.163 90 F HA -0.001 4.526 4.527 0.000 0.000 0.297 90 F C 2.132 177.984 175.800 0.086 0.000 1.094 90 F CA 0.804 58.857 58.000 0.089 0.000 1.290 90 F CB -0.408 38.664 39.000 0.121 0.000 1.017 90 F HN -0.036 nan 8.300 nan 0.000 0.483 91 M N 0.144 119.780 119.600 0.060 0.000 2.082 91 M HA -0.273 4.207 4.480 0.000 0.000 0.258 91 M C 1.796 178.046 176.300 -0.082 0.000 1.071 91 M CA 1.995 57.283 55.300 -0.021 0.000 1.103 91 M CB -1.537 31.101 32.600 0.063 0.000 1.307 91 M HN 0.094 nan 8.290 nan 0.000 0.409 92 D N 0.552 120.935 120.400 -0.028 0.000 2.117 92 D HA -0.039 4.601 4.640 0.000 0.000 0.197 92 D C 2.010 178.277 176.300 -0.054 0.000 0.987 92 D CA 1.684 55.670 54.000 -0.023 0.000 0.829 92 D CB -0.236 40.570 40.800 0.010 0.000 0.961 92 D HN 0.408 nan 8.370 nan 0.000 0.460 93 A N -0.132 122.644 122.820 -0.073 0.000 2.067 93 A HA -0.047 4.273 4.320 0.000 0.000 0.219 93 A C 1.723 179.214 177.584 -0.154 0.000 1.158 93 A CA 1.012 53.003 52.037 -0.075 0.000 0.661 93 A CB -0.006 18.984 19.000 -0.018 0.000 0.801 93 A HN 0.107 nan 8.150 nan 0.000 0.452 94 S N -0.584 114.959 115.700 -0.262 0.000 2.506 94 S HA 0.495 4.965 4.470 0.000 0.000 0.245 94 S C 1.335 175.838 174.600 -0.162 0.000 1.088 94 S CA 0.198 58.232 58.200 -0.276 0.000 1.099 94 S CB 0.465 63.377 63.200 -0.480 0.000 0.805 94 S HN 0.671 nan 8.310 nan 0.000 0.461 95 A N 1.344 124.099 122.820 -0.108 0.000 1.874 95 A HA 0.188 4.508 4.320 0.000 0.000 0.214 95 A C 1.495 179.041 177.584 -0.064 0.000 1.189 95 A CA 0.849 52.843 52.037 -0.071 0.000 0.615 95 A CB -0.330 18.642 19.000 -0.047 0.000 0.830 95 A HN 0.536 nan 8.150 nan 0.000 0.443 96 L N -0.040 121.147 121.223 -0.061 0.000 2.629 96 L HA 0.127 4.467 4.340 0.000 0.000 0.230 96 L C 1.059 177.894 176.870 -0.060 0.000 1.151 96 L CA 0.705 55.515 54.840 -0.051 0.000 0.924 96 L CB -0.069 41.968 42.059 -0.037 0.000 1.137 96 L HN 0.399 nan 8.230 nan 0.000 0.457 97 T N -2.479 112.027 114.554 -0.079 0.000 3.098 97 T HA 0.335 4.685 4.350 0.000 0.000 0.256 97 T C 0.833 175.480 174.700 -0.088 0.000 0.921 97 T CA 0.238 62.284 62.100 -0.090 0.000 0.916 97 T CB 0.994 69.785 68.868 -0.127 0.000 1.246 97 T HN 0.323 nan 8.240 nan 0.000 0.511 98 G N 1.882 110.624 108.800 -0.097 0.000 2.755 98 G HA2 -0.104 3.857 3.960 0.000 0.000 0.686 98 G HA3 -0.104 3.857 3.960 0.000 0.000 0.686 98 G C -0.660 174.189 174.900 -0.084 0.000 1.427 98 G CA -0.828 44.224 45.100 -0.079 0.000 0.873 98 G HN 0.546 nan 8.290 nan 0.000 0.580 99 I N 2.517 123.065 120.570 -0.037 0.000 2.371 99 I HA 0.276 4.446 4.170 0.000 0.000 0.290 99 I C -1.597 174.551 176.117 0.052 0.000 1.028 99 I CA -1.872 59.449 61.300 0.035 0.000 1.345 99 I CB 1.380 39.486 38.000 0.177 0.000 1.407 99 I HN 0.257 nan 8.210 nan 0.000 0.501 100 P HA -0.055 nan 4.420 nan 0.000 0.266 100 P C 0.738 178.067 177.300 0.047 0.000 1.195 100 P CA -0.262 62.854 63.100 0.026 0.000 0.768 100 P CB 0.682 32.388 31.700 0.009 0.000 0.838 101 L N 5.462 126.717 121.223 0.054 0.000 2.046 101 L HA -0.081 4.260 4.340 0.000 0.000 0.208 101 L C -0.779 176.120 176.870 0.047 0.000 1.077 101 L CA 2.558 57.455 54.840 0.095 0.000 0.747 101 L CB -2.371 39.751 42.059 0.106 0.000 0.896 101 L HN 0.315 nan 8.230 nan 0.000 0.432 102 P HA -0.261 nan 4.420 nan 0.000 0.222 102 P C 1.924 179.182 177.300 -0.070 0.000 1.159 102 P CA 1.663 64.733 63.100 -0.049 0.000 0.920 102 P CB -0.093 31.580 31.700 -0.046 0.000 0.793 103 L N -1.448 119.725 121.223 -0.084 0.000 2.131 103 L HA -0.010 4.331 4.340 0.000 0.000 0.206 103 L C 2.308 179.045 176.870 -0.221 0.000 1.087 103 L CA 1.370 56.067 54.840 -0.239 0.000 0.767 103 L CB -1.114 40.803 42.059 -0.237 0.000 0.917 103 L HN -0.134 nan 8.230 nan 0.000 0.441 104 I N -0.531 120.059 120.570 0.033 0.000 2.208 104 I HA -0.336 3.834 4.170 0.000 0.000 0.245 104 I C 2.538 178.817 176.117 0.271 0.000 1.097 104 I CA 1.439 62.872 61.300 0.223 0.000 1.363 104 I CB -0.445 37.746 38.000 0.318 0.000 1.051 104 I HN 0.262 nan 8.210 nan 0.000 0.413 105 K N 0.496 121.018 120.400 0.204 0.000 2.002 105 K HA -0.219 4.101 4.320 0.000 0.000 0.209 105 K C 2.425 179.175 176.600 0.249 0.000 1.048 105 K CA 1.842 58.252 56.287 0.204 0.000 0.930 105 K CB -0.168 32.259 32.500 -0.122 0.000 0.714 105 K HN 0.160 nan 8.250 nan 0.000 0.438 106 S N -0.302 115.451 115.700 0.088 0.000 2.359 106 S HA -0.209 4.261 4.470 0.000 0.000 0.222 106 S C 1.993 176.745 174.600 0.254 0.000 1.038 106 S CA 1.476 59.733 58.200 0.094 0.000 1.051 106 S CB -0.443 62.718 63.200 -0.065 0.000 0.944 106 S HN 0.345 nan 8.310 nan 0.000 0.433 107 Y N 1.099 121.467 120.300 0.113 0.000 2.097 107 Y HA -0.057 4.493 4.550 0.000 0.000 0.282 107 Y C 2.433 178.382 175.900 0.082 0.000 1.152 107 Y CA 0.886 59.032 58.100 0.078 0.000 1.136 107 Y CB -1.450 37.056 38.460 0.076 0.000 0.975 107 Y HN 0.304 nan 8.280 nan 0.000 0.498 108 L N -0.665 120.743 121.223 0.307 0.000 2.012 108 L HA -0.239 4.101 4.340 0.000 0.000 0.210 108 L C 2.306 179.232 176.870 0.094 0.000 1.073 108 L CA 1.546 56.502 54.840 0.192 0.000 0.748 108 L CB -1.234 40.915 42.059 0.150 0.000 0.891 108 L HN 0.152 nan 8.230 nan 0.000 0.431 109 F N 0.256 120.112 119.950 -0.156 0.000 2.091 109 F HA -0.301 4.227 4.527 0.000 0.000 0.299 109 F C 2.513 178.146 175.800 -0.279 0.000 1.103 109 F CA 2.209 59.829 58.000 -0.633 0.000 1.228 109 F CB -0.412 38.210 39.000 -0.631 0.000 0.984 109 F HN 0.238 nan 8.300 nan 0.000 0.477 110 Q N -0.049 119.702 119.800 -0.083 0.000 2.119 110 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 110 Q C 2.335 178.270 176.000 -0.109 0.000 0.972 110 Q CA 1.655 57.396 55.803 -0.104 0.000 0.847 110 Q CB -0.254 28.515 28.738 0.052 0.000 0.903 110 Q HN 0.475 nan 8.270 nan 0.000 0.433 111 L N 0.113 121.292 121.223 -0.073 0.000 2.131 111 L HA -0.193 4.148 4.340 0.000 0.000 0.210 111 L C 2.093 178.893 176.870 -0.117 0.000 1.092 111 L CA 0.886 55.677 54.840 -0.082 0.000 0.759 111 L CB -0.275 41.752 42.059 -0.053 0.000 0.903 111 L HN 0.251 nan 8.230 nan 0.000 0.435 112 L N -1.136 119.990 121.223 -0.163 0.000 2.240 112 L HA -0.132 4.208 4.340 0.000 0.000 0.211 112 L C 2.569 179.308 176.870 -0.217 0.000 1.106 112 L CA 0.778 55.516 54.840 -0.170 0.000 0.793 112 L CB -0.303 41.658 42.059 -0.162 0.000 0.927 112 L HN 0.281 nan 8.230 nan 0.000 0.446 113 Q N -0.270 119.349 119.800 -0.301 0.000 2.083 113 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 113 Q C 2.343 178.174 176.000 -0.281 0.000 0.969 113 Q CA 1.372 57.027 55.803 -0.246 0.000 0.838 113 Q CB -0.324 28.289 28.738 -0.208 0.000 0.900 113 Q HN 0.575 nan 8.270 nan 0.000 0.436 114 G N 0.879 109.561 108.800 -0.197 0.000 2.421 114 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 114 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 114 G C 1.341 176.154 174.900 -0.145 0.000 1.171 114 G CA 0.486 45.466 45.100 -0.200 0.000 0.775 114 G HN 0.162 nan 8.290 nan 0.000 0.543 115 L N 1.395 122.527 121.223 -0.151 0.000 1.994 115 L HA 0.104 4.444 4.340 0.000 0.000 0.208 115 L C 3.248 179.942 176.870 -0.293 0.000 1.071 115 L CA 2.034 56.727 54.840 -0.245 0.000 0.745 115 L CB -0.867 41.061 42.059 -0.219 0.000 0.892 115 L HN 0.267 nan 8.230 nan 0.000 0.431 116 A N -1.361 121.377 122.820 -0.136 0.000 1.958 116 A HA -0.324 3.996 4.320 0.000 0.000 0.221 116 A C 2.300 179.900 177.584 0.026 0.000 1.178 116 A CA 2.212 54.238 52.037 -0.018 0.000 0.642 116 A CB -1.163 17.831 19.000 -0.010 0.000 0.816 116 A HN 0.486 nan 8.150 nan 0.000 0.453 117 F N 0.030 119.871 119.950 -0.181 0.000 2.084 117 F HA -0.213 4.314 4.527 0.000 0.000 0.296 117 F C 2.649 178.467 175.800 0.030 0.000 1.111 117 F CA 1.699 59.620 58.000 -0.131 0.000 1.224 117 F CB -0.538 38.177 39.000 -0.476 0.000 0.991 117 F HN 0.326 nan 8.300 nan 0.000 0.471 118 C N 0.097 119.498 119.300 0.168 0.000 2.388 118 C HA -0.272 4.188 4.460 0.000 0.000 0.277 118 C C 2.756 177.909 174.990 0.271 0.000 1.210 118 C CA 1.474 60.616 59.018 0.207 0.000 1.743 118 C CB -1.605 26.236 27.740 0.168 0.000 2.047 118 C HN 0.511 nan 8.230 nan 0.000 0.458 119 H N 0.502 119.709 119.070 0.229 0.000 2.387 119 H HA -0.058 4.499 4.556 0.000 0.000 0.299 119 H C 2.468 177.908 175.328 0.187 0.000 1.090 119 H CA 1.701 57.925 56.048 0.294 0.000 1.332 119 H CB -0.808 29.093 29.762 0.230 0.000 1.386 119 H HN 0.418 nan 8.280 nan 0.000 0.516 120 S N -0.012 115.794 115.700 0.177 0.000 2.423 120 S HA -0.113 4.357 4.470 0.000 0.000 0.231 120 S C 0.900 175.355 174.600 -0.242 0.000 1.014 120 S CA 0.862 59.041 58.200 -0.034 0.000 0.965 120 S CB -0.120 63.015 63.200 -0.109 0.000 0.785 120 S HN 0.582 nan 8.310 nan 0.000 0.495 121 H N 0.787 119.746 119.070 -0.186 0.000 2.524 121 H HA 0.284 4.840 4.556 0.000 0.000 0.299 121 H C 0.322 175.545 175.328 -0.176 0.000 1.074 121 H CA -0.270 55.658 56.048 -0.200 0.000 1.115 121 H CB -0.124 29.500 29.762 -0.230 0.000 1.522 121 H HN 0.245 nan 8.280 nan 0.000 0.543 122 R N -1.740 118.620 120.500 -0.233 0.000 3.405 122 R HA -0.152 4.188 4.340 0.000 0.000 0.258 122 R C -1.448 174.652 176.300 -0.333 0.000 1.030 122 R CA 0.577 56.258 56.100 -0.699 0.000 0.691 122 R CB -3.228 26.579 30.300 -0.822 0.000 1.093 122 R HN 0.106 nan 8.270 nan 0.000 0.448 123 V N 1.161 121.183 119.914 0.179 0.000 2.409 123 V HA 0.435 4.555 4.120 0.000 0.000 0.291 123 V C 0.598 177.046 176.094 0.590 0.000 1.020 123 V CA -0.885 61.627 62.300 0.354 0.000 0.848 123 V CB 1.755 33.760 31.823 0.303 0.000 0.990 123 V HN 0.299 nan 8.190 nan 0.000 0.430 124 L N 4.327 125.859 121.223 0.516 0.000 2.276 124 L HA 0.425 4.765 4.340 0.000 0.000 0.286 124 L C 1.456 178.489 176.870 0.272 0.000 1.061 124 L CA -0.481 54.594 54.840 0.392 0.000 0.807 124 L CB 0.846 43.057 42.059 0.254 0.000 1.177 124 L HN 0.744 nan 8.230 nan 0.000 0.429 125 H N 4.796 123.942 119.070 0.127 0.000 2.268 125 H HA 0.019 4.575 4.556 0.000 0.000 0.304 125 H C 0.694 175.995 175.328 -0.044 0.000 1.064 125 H CA 1.519 57.505 56.048 -0.103 0.000 1.316 125 H CB 0.492 30.116 29.762 -0.231 0.000 1.386 125 H HN 0.598 nan 8.280 nan 0.000 0.496 126 R N -0.082 120.577 120.500 0.265 0.000 3.854 126 R HA -0.160 4.180 4.340 0.000 0.000 0.352 126 R C -0.833 175.561 176.300 0.157 0.000 1.156 126 R CA 0.905 57.115 56.100 0.183 0.000 0.917 126 R CB -1.653 28.743 30.300 0.160 0.000 1.471 126 R HN 0.367 nan 8.270 nan 0.000 0.521 127 D N 0.113 120.668 120.400 0.258 0.000 3.629 127 D HA 0.183 4.823 4.640 0.000 0.000 0.306 127 D C -0.776 175.519 176.300 -0.008 0.000 1.431 127 D CA -0.169 53.913 54.000 0.136 0.000 0.748 127 D CB 0.318 41.185 40.800 0.112 0.000 1.315 127 D HN 0.111 nan 8.370 nan 0.000 0.667 128 L N 1.963 123.077 121.223 -0.181 0.000 2.319 128 L HA 0.430 4.770 4.340 0.000 0.000 0.280 128 L C 0.389 177.023 176.870 -0.394 0.000 1.099 128 L CA 0.167 54.779 54.840 -0.380 0.000 0.828 128 L CB 0.631 42.475 42.059 -0.359 0.000 1.150 128 L HN 0.103 nan 8.230 nan 0.000 0.442 129 K N 2.410 122.519 120.400 -0.484 0.000 2.587 129 K HA 0.383 4.703 4.320 0.000 0.000 0.276 129 K C -2.833 173.511 176.600 -0.426 0.000 0.956 129 K CA -1.547 54.267 56.287 -0.787 0.000 0.857 129 K CB 1.635 33.664 32.500 -0.786 0.000 1.431 129 K HN -0.076 nan 8.250 nan 0.000 0.420 130 P HA -0.142 nan 4.420 nan 0.000 0.226 130 P C 0.492 177.719 177.300 -0.122 0.000 1.146 130 P CA 1.138 64.154 63.100 -0.141 0.000 0.773 130 P CB 0.195 31.883 31.700 -0.020 0.000 0.772 131 Q N -1.473 118.239 119.800 -0.147 0.000 2.389 131 Q HA 0.030 4.370 4.340 0.000 0.000 0.204 131 Q C 0.880 176.799 176.000 -0.135 0.000 0.944 131 Q CA 0.827 56.558 55.803 -0.121 0.000 0.908 131 Q CB -0.335 28.335 28.738 -0.113 0.000 1.002 131 Q HN 0.206 nan 8.270 nan 0.000 0.493 132 N N -0.451 118.157 118.700 -0.154 0.000 2.238 132 N HA 0.205 4.945 4.740 0.000 0.000 0.222 132 N C -1.035 174.391 175.510 -0.139 0.000 1.133 132 N CA 0.151 53.122 53.050 -0.132 0.000 0.854 132 N CB 0.800 39.230 38.487 -0.096 0.000 1.041 132 N HN 0.125 nan 8.380 nan 0.000 0.510 133 L N 0.915 122.043 121.223 -0.159 0.000 2.381 133 L HA 0.548 4.888 4.340 0.000 0.000 0.274 133 L C -0.732 176.030 176.870 -0.181 0.000 0.988 133 L CA -0.624 54.114 54.840 -0.170 0.000 0.824 133 L CB 2.008 43.953 42.059 -0.190 0.000 1.263 133 L HN -0.247 nan 8.230 nan 0.000 0.410 134 L N 4.795 125.907 121.223 -0.185 0.000 2.346 134 L HA 0.687 5.027 4.340 0.000 0.000 0.274 134 L C -0.350 176.385 176.870 -0.225 0.000 1.007 134 L CA -0.743 53.978 54.840 -0.198 0.000 0.818 134 L CB 2.259 44.202 42.059 -0.192 0.000 1.284 134 L HN 0.555 nan 8.230 nan 0.000 0.424 135 I N -0.456 119.982 120.570 -0.219 0.000 2.740 135 I HA 0.647 4.818 4.170 0.000 0.000 0.303 135 I C -0.758 175.293 176.117 -0.110 0.000 1.044 135 I CA -0.617 60.552 61.300 -0.217 0.000 1.064 135 I CB 2.065 39.874 38.000 -0.318 0.000 1.249 135 I HN 0.656 nan 8.210 nan 0.000 0.433 136 N N 1.336 119.992 118.700 -0.073 0.000 2.725 136 N HA 0.339 5.079 4.740 0.000 0.000 0.312 136 N C 0.585 176.069 175.510 -0.043 0.000 1.295 136 N CA -0.081 52.949 53.050 -0.033 0.000 0.914 136 N CB 0.322 38.792 38.487 -0.028 0.000 1.177 136 N HN 0.746 nan 8.380 nan 0.000 0.601 137 T N -4.196 110.318 114.554 -0.067 0.000 3.129 137 T HA 0.177 4.527 4.350 0.000 0.000 0.251 137 T C 0.405 175.074 174.700 -0.051 0.000 1.117 137 T CA 0.485 62.523 62.100 -0.103 0.000 1.034 137 T CB -0.380 68.399 68.868 -0.148 0.000 0.968 137 T HN 0.614 nan 8.240 nan 0.000 0.526 138 E N 0.279 120.463 120.200 -0.027 0.000 2.526 138 E HA 0.376 4.726 4.350 0.000 0.000 0.208 138 E C 1.284 177.884 176.600 -0.001 0.000 0.997 138 E CA 0.072 56.464 56.400 -0.014 0.000 0.961 138 E CB 0.558 30.252 29.700 -0.011 0.000 1.030 138 E HN 0.593 nan 8.360 nan 0.000 0.483 139 G N 1.399 110.210 108.800 0.018 0.000 2.179 139 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 139 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 139 G C 0.340 175.324 174.900 0.141 0.000 0.990 139 G CA -0.072 45.066 45.100 0.064 0.000 0.646 139 G HN 0.400 nan 8.290 nan 0.000 0.517 140 A N -0.133 122.731 122.820 0.074 0.000 2.354 140 A HA 0.801 5.121 4.320 0.000 0.000 0.269 140 A C 0.087 177.661 177.584 -0.018 0.000 1.109 140 A CA 0.233 52.294 52.037 0.041 0.000 0.800 140 A CB 0.796 19.789 19.000 -0.012 0.000 1.045 140 A HN 1.301 nan 8.150 nan 0.000 0.489 141 I N 0.746 121.278 120.570 -0.064 0.000 2.689 141 I HA 0.584 4.754 4.170 0.000 0.000 0.299 141 I C -0.738 175.306 176.117 -0.123 0.000 1.059 141 I CA -0.703 60.468 61.300 -0.215 0.000 1.055 141 I CB 1.899 39.627 38.000 -0.454 0.000 1.243 141 I HN 0.714 nan 8.210 nan 0.000 0.425 142 K N 6.690 127.013 120.400 -0.128 0.000 2.469 142 K HA 0.534 4.854 4.320 0.000 0.000 0.254 142 K C -1.508 175.071 176.600 -0.036 0.000 0.939 142 K CA -0.759 55.495 56.287 -0.056 0.000 0.812 142 K CB 2.421 34.899 32.500 -0.037 0.000 1.301 142 K HN 0.475 nan 8.250 nan 0.000 0.433 143 L N 2.216 123.467 121.223 0.047 0.000 2.380 143 L HA 0.548 4.888 4.340 0.000 0.000 0.273 143 L C 0.120 177.160 176.870 0.283 0.000 1.138 143 L CA -0.135 54.767 54.840 0.104 0.000 0.832 143 L CB 0.903 43.068 42.059 0.177 0.000 1.124 143 L HN 0.803 nan 8.230 nan 0.000 0.454 144 A N 1.926 124.873 122.820 0.211 0.000 2.567 144 A HA 0.528 4.848 4.320 0.000 0.000 0.289 144 A C -0.754 176.895 177.584 0.109 0.000 1.177 144 A CA -0.438 51.714 52.037 0.191 0.000 0.694 144 A CB 1.276 20.250 19.000 -0.042 0.000 1.292 144 A HN 0.695 nan 8.150 nan 0.000 0.425 145 D N -1.343 119.066 120.400 0.015 0.000 3.133 145 D HA -0.144 4.496 4.640 0.000 0.000 0.239 145 D C -0.617 175.617 176.300 -0.109 0.000 1.136 145 D CA 0.672 54.648 54.000 -0.040 0.000 0.898 145 D CB -1.078 39.676 40.800 -0.076 0.000 0.959 145 D HN 0.450 nan 8.370 nan 0.000 0.415 146 F N -0.115 119.756 119.950 -0.133 0.000 2.676 146 F HA 0.299 4.826 4.527 0.000 0.000 0.300 146 F C 2.286 178.063 175.800 -0.039 0.000 1.160 146 F CA 0.409 58.292 58.000 -0.194 0.000 1.401 146 F CB 0.331 39.280 39.000 -0.085 0.000 1.037 146 F HN 0.336 nan 8.300 nan 0.000 0.522 147 G N -0.496 108.418 108.800 0.189 0.000 2.471 147 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 147 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 147 G C 1.453 176.412 174.900 0.099 0.000 1.125 147 G CA 0.541 45.830 45.100 0.316 0.000 0.775 147 G HN 0.381 nan 8.290 nan 0.000 0.548 148 L N 0.356 121.587 121.223 0.013 0.000 2.693 148 L HA 0.549 4.889 4.340 0.000 0.000 0.235 148 L C 1.735 178.597 176.870 -0.013 0.000 1.127 148 L CA 0.045 54.885 54.840 -0.001 0.000 0.914 148 L CB 0.236 42.303 42.059 0.013 0.000 1.193 148 L HN 0.170 nan 8.230 nan 0.000 0.502 149 A N 0.556 123.343 122.820 -0.054 0.000 2.507 149 A HA 0.364 4.684 4.320 0.000 0.000 0.235 149 A C 0.295 177.909 177.584 0.049 0.000 1.070 149 A CA 0.183 52.225 52.037 0.008 0.000 0.768 149 A CB 0.106 19.157 19.000 0.087 0.000 1.011 149 A HN 0.377 nan 8.150 nan 0.000 0.502 150 R N 0.563 121.101 120.500 0.064 0.000 2.698 150 R HA 0.603 4.943 4.340 0.000 0.000 0.275 150 R C -0.749 175.571 176.300 0.033 0.000 1.001 150 R CA 0.212 56.307 56.100 -0.007 0.000 0.896 150 R CB 1.425 31.639 30.300 -0.145 0.000 1.218 150 R HN 1.112 nan 8.270 nan 0.000 0.462 151 A N 4.711 127.521 122.820 -0.016 0.000 2.395 151 A HA 0.401 4.722 4.320 0.000 0.000 0.286 151 A C -0.466 177.092 177.584 -0.044 0.000 1.193 151 A CA -0.453 51.567 52.037 -0.028 0.000 0.852 151 A CB -0.694 18.282 19.000 -0.040 0.000 1.118 151 A HN 0.604 nan 8.150 nan 0.000 0.524 152 F N 2.151 122.062 119.950 -0.066 0.000 2.385 152 F HA 0.731 5.258 4.527 0.000 0.000 0.336 152 F C 0.581 176.426 175.800 0.074 0.000 1.100 152 F CA -0.711 57.276 58.000 -0.023 0.000 1.116 152 F CB 0.824 39.843 39.000 0.032 0.000 1.166 152 F HN 0.538 nan 8.300 nan 0.000 0.511 153 G N 1.729 110.725 108.800 0.326 0.000 2.477 153 G HA2 0.529 4.489 3.960 0.000 0.000 0.304 153 G HA3 0.529 4.489 3.960 0.000 0.000 0.304 153 G C -1.639 173.430 174.900 0.282 0.000 1.175 153 G CA -0.880 44.331 45.100 0.186 0.000 0.907 153 G HN 0.721 nan 8.290 nan 0.000 0.509 154 V N 3.028 123.033 119.914 0.151 0.000 2.378 154 V HA 0.395 4.516 4.120 0.000 0.000 0.288 154 V C -1.522 174.616 176.094 0.073 0.000 1.016 154 V CA -1.049 61.342 62.300 0.151 0.000 0.840 154 V CB 1.489 33.391 31.823 0.131 0.000 0.994 154 V HN 0.830 nan 8.190 nan 0.000 0.431 155 P HA 0.362 nan 4.420 nan 0.000 0.278 155 P C -0.250 177.086 177.300 0.060 0.000 1.238 155 P CA -0.219 62.899 63.100 0.030 0.000 0.794 155 P CB 1.331 32.993 31.700 -0.063 0.000 0.955 156 V N 1.090 121.053 119.914 0.082 0.000 3.061 156 V HA 0.089 4.210 4.120 0.000 0.000 0.306 156 V C 0.692 176.782 176.094 -0.007 0.000 1.118 156 V CA -0.115 62.248 62.300 0.106 0.000 1.231 156 V CB -0.317 31.547 31.823 0.068 0.000 0.956 156 V HN 0.557 nan 8.190 nan 0.000 0.499 157 R N 1.891 122.259 120.500 -0.221 0.000 2.603 157 R HA 0.517 4.857 4.340 0.000 0.000 0.231 157 R C 0.140 176.020 176.300 -0.701 0.000 1.263 157 R CA -0.489 55.467 56.100 -0.240 0.000 1.102 157 R CB 0.186 30.374 30.300 -0.186 0.000 1.527 157 R HN 0.814 nan 8.270 nan 0.000 0.554 158 T N 1.183 115.398 114.554 -0.565 0.000 2.901 158 T HA 0.216 4.566 4.350 0.000 0.000 0.301 158 T C -0.766 173.639 174.700 -0.491 0.000 1.012 158 T CA 0.403 62.175 62.100 -0.546 0.000 1.135 158 T CB 0.071 68.729 68.868 -0.351 0.000 0.936 158 T HN 0.190 nan 8.240 nan 0.000 0.539 162 E N 2.359 122.553 120.200 -0.010 0.000 2.053 162 E HA 0.318 4.668 4.350 0.000 0.000 0.297 162 E C -0.914 175.639 176.600 -0.078 0.000 1.173 162 E CA 0.114 56.469 56.400 -0.075 0.000 1.219 162 E CB 0.624 30.335 29.700 0.019 0.000 1.103 162 E HN 0.095 nan 8.360 nan 0.000 0.476 163 V N 1.430 121.244 119.914 -0.167 0.000 2.808 163 V HA 0.310 4.431 4.120 0.000 0.000 0.308 163 V C -0.892 175.133 176.094 -0.116 0.000 1.099 163 V CA -1.078 61.156 62.300 -0.110 0.000 0.920 163 V CB 2.142 33.890 31.823 -0.125 0.000 1.014 163 V HN 0.307 nan 8.190 nan 0.000 0.425 164 V N 2.659 122.556 119.914 -0.029 0.000 3.584 164 V HA -0.172 3.948 4.120 0.000 0.000 0.512 164 V C 0.285 176.403 176.094 0.040 0.000 0.682 164 V CA 0.498 62.816 62.300 0.029 0.000 2.064 164 V CB -1.350 30.512 31.823 0.065 0.000 2.486 164 V HN 1.019 nan 8.190 nan 0.000 0.511 165 T N 5.549 120.154 114.554 0.086 0.000 2.940 165 T HA 0.263 4.614 4.350 0.000 0.000 0.309 165 T C 1.075 175.874 174.700 0.166 0.000 1.056 165 T CA 0.456 62.611 62.100 0.091 0.000 1.137 165 T CB 1.022 69.948 68.868 0.097 0.000 0.976 165 T HN 0.876 nan 8.240 nan 0.000 0.547 166 L N 3.654 124.920 121.223 0.072 0.000 1.941 166 L HA -0.154 4.186 4.340 0.000 0.000 0.224 166 L C 1.920 178.939 176.870 0.247 0.000 1.081 166 L CA 2.085 57.000 54.840 0.125 0.000 0.784 166 L CB -0.761 41.368 42.059 0.117 0.000 0.894 166 L HN 0.797 nan 8.230 nan 0.000 0.436 167 W N -0.824 120.436 121.300 -0.067 0.000 2.258 167 W HA -0.288 4.372 4.660 0.000 0.000 0.302 167 W C 2.278 178.595 176.519 -0.337 0.000 1.241 167 W CA 1.607 58.784 57.345 -0.281 0.000 1.246 167 W CB -1.542 27.556 29.460 -0.604 0.000 1.134 167 W HN 0.388 nan 8.180 nan 0.000 0.531 168 Y N -1.614 118.923 120.300 0.395 0.000 2.467 168 Y HA 0.272 4.822 4.550 0.000 0.000 0.250 168 Y C 1.310 177.445 175.900 0.391 0.000 1.155 168 Y CA -0.665 57.651 58.100 0.360 0.000 1.249 168 Y CB -0.404 38.186 38.460 0.216 0.000 1.146 168 Y HN -0.306 nan 8.280 nan 0.000 0.524 169 R N 1.906 122.616 120.500 0.350 0.000 2.298 169 R HA 0.556 4.896 4.340 0.000 0.000 0.310 169 R C 0.027 176.250 176.300 -0.128 0.000 1.068 169 R CA -0.254 55.919 56.100 0.123 0.000 0.957 169 R CB 0.468 30.782 30.300 0.023 0.000 1.003 169 R HN 0.212 nan 8.270 nan 0.000 0.454 170 A N 6.201 128.772 122.820 -0.415 0.000 2.407 170 A HA 0.248 4.568 4.320 0.000 0.000 0.248 170 A C -1.734 175.429 177.584 -0.702 0.000 1.082 170 A CA -1.404 49.970 52.037 -1.104 0.000 0.785 170 A CB 0.285 18.959 19.000 -0.544 0.000 1.020 170 A HN 0.673 nan 8.150 nan 0.000 0.489 171 P HA -0.221 nan 4.420 nan 0.000 0.216 171 P C 1.301 178.618 177.300 0.028 0.000 1.150 171 P CA 1.708 64.642 63.100 -0.277 0.000 0.843 171 P CB 0.098 31.724 31.700 -0.123 0.000 0.787 172 E N -0.001 120.245 120.200 0.076 0.000 2.268 172 E HA -0.128 4.222 4.350 0.000 0.000 0.195 172 E C 1.885 178.585 176.600 0.167 0.000 0.995 172 E CA 1.042 57.629 56.400 0.311 0.000 0.836 172 E CB -1.082 28.851 29.700 0.388 0.000 0.763 172 E HN 0.291 nan 8.360 nan 0.000 0.491 173 I N 1.049 121.626 120.570 0.012 0.000 2.162 173 I HA -0.212 3.958 4.170 0.000 0.000 0.238 173 I C 2.674 178.872 176.117 0.135 0.000 1.076 173 I CA 0.708 62.005 61.300 -0.005 0.000 1.353 173 I CB -0.311 37.550 38.000 -0.232 0.000 1.063 173 I HN -0.014 nan 8.210 nan 0.000 0.408 174 L N 0.280 121.532 121.223 0.049 0.000 2.189 174 L HA -0.250 4.090 4.340 0.000 0.000 0.214 174 L C 2.424 179.371 176.870 0.128 0.000 1.097 174 L CA 1.311 56.199 54.840 0.080 0.000 0.764 174 L CB -0.457 41.586 42.059 -0.027 0.000 0.900 174 L HN 0.302 nan 8.230 nan 0.000 0.436 175 L N -1.167 120.143 121.223 0.145 0.000 2.084 175 L HA 0.078 4.418 4.340 0.000 0.000 0.202 175 L C 1.367 178.312 176.870 0.124 0.000 1.074 175 L CA 1.164 56.106 54.840 0.170 0.000 0.757 175 L CB -0.196 41.997 42.059 0.223 0.000 0.918 175 L HN 0.384 nan 8.230 nan 0.000 0.444 176 G N -1.284 107.585 108.800 0.114 0.000 2.188 176 G HA2 -0.198 3.762 3.960 0.000 0.000 0.112 176 G HA3 -0.198 3.762 3.960 0.000 0.000 0.112 176 G C -0.085 174.842 174.900 0.044 0.000 1.048 176 G CA -0.305 44.809 45.100 0.024 0.000 0.720 176 G HN 0.238 nan 8.290 nan 0.000 0.487 177 C N 1.526 120.892 119.300 0.110 0.000 2.642 177 C HA 0.449 4.909 4.460 0.000 0.000 0.420 177 C C 2.196 177.224 174.990 0.062 0.000 1.349 177 C CA 0.560 59.640 59.018 0.102 0.000 1.821 177 C CB 0.095 27.951 27.740 0.194 0.000 2.637 177 C HN 0.673 nan 8.230 nan 0.000 0.605 178 K N 3.092 123.443 120.400 -0.082 0.000 2.555 178 K HA -0.008 4.312 4.320 0.000 0.000 0.193 178 K C -0.851 175.376 176.600 -0.621 0.000 1.032 178 K CA 0.955 57.041 56.287 -0.336 0.000 1.004 178 K CB -0.054 32.167 32.500 -0.465 0.000 0.804 178 K HN 0.733 nan 8.250 nan 0.000 0.496 179 Y N 0.438 120.769 120.300 0.051 0.000 2.421 179 Y HA 0.336 4.886 4.550 0.000 0.000 0.339 179 Y C -0.682 175.303 175.900 0.141 0.000 0.996 179 Y CA -1.518 56.575 58.100 -0.011 0.000 1.046 179 Y CB 1.536 39.979 38.460 -0.027 0.000 1.226 179 Y HN 0.114 nan 8.280 nan 0.000 0.445 180 Y N -0.585 119.821 120.300 0.176 0.000 2.655 180 Y HA 0.899 5.449 4.550 0.000 0.000 0.336 180 Y C -0.584 175.369 175.900 0.089 0.000 1.154 180 Y CA -1.091 57.090 58.100 0.136 0.000 1.055 180 Y CB 1.921 40.458 38.460 0.128 0.000 1.295 180 Y HN 0.563 nan 8.280 nan 0.000 0.465 181 S N -1.040 114.760 115.700 0.166 0.000 3.127 181 S HA 0.221 4.691 4.470 0.000 0.000 0.314 181 S C 0.824 175.330 174.600 -0.158 0.000 1.238 181 S CA 0.011 58.126 58.200 -0.141 0.000 1.074 181 S CB 0.357 63.417 63.200 -0.233 0.000 1.417 181 S HN 1.289 nan 8.310 nan 0.000 0.597 182 T N 1.045 115.341 114.554 -0.430 0.000 2.737 182 T HA -0.092 4.258 4.350 0.000 0.000 0.269 182 T C 1.900 176.486 174.700 -0.189 0.000 1.040 182 T CA 2.103 63.853 62.100 -0.583 0.000 1.142 182 T CB -1.228 67.130 68.868 -0.850 0.000 0.861 182 T HN 0.972 nan 8.240 nan 0.000 0.456 183 A N 2.011 124.799 122.820 -0.054 0.000 1.958 183 A HA -0.077 4.243 4.320 0.000 0.000 0.221 183 A C 2.788 180.462 177.584 0.151 0.000 1.178 183 A CA 2.543 54.620 52.037 0.067 0.000 0.642 183 A CB -1.405 17.631 19.000 0.060 0.000 0.816 183 A HN 1.103 nan 8.150 nan 0.000 0.453 184 V N -2.255 117.744 119.914 0.141 0.000 2.594 184 V HA -0.196 3.924 4.120 0.000 0.000 0.253 184 V C 1.592 177.824 176.094 0.231 0.000 1.069 184 V CA 2.566 64.962 62.300 0.161 0.000 1.082 184 V CB -0.700 31.175 31.823 0.088 0.000 0.680 184 V HN 0.431 nan 8.190 nan 0.000 0.469 185 D N 0.232 120.767 120.400 0.226 0.000 2.249 185 D HA 0.069 4.709 4.640 0.000 0.000 0.205 185 D C 2.147 178.583 176.300 0.226 0.000 0.962 185 D CA 1.023 55.166 54.000 0.238 0.000 0.860 185 D CB 0.130 41.139 40.800 0.349 0.000 0.955 185 D HN 0.437 nan 8.370 nan 0.000 0.505 186 I N 0.290 121.010 120.570 0.249 0.000 2.406 186 I HA -0.170 4.001 4.170 0.000 0.000 0.249 186 I C 2.368 178.619 176.117 0.223 0.000 1.122 186 I CA 0.505 61.931 61.300 0.208 0.000 1.431 186 I CB -0.899 37.215 38.000 0.190 0.000 1.087 186 I HN 0.242 nan 8.210 nan 0.000 0.424 187 W N 2.427 123.791 121.300 0.106 0.000 2.315 187 W HA -0.280 4.380 4.660 0.000 0.000 0.323 187 W C 2.576 179.192 176.519 0.162 0.000 1.233 187 W CA 2.134 59.552 57.345 0.122 0.000 1.267 187 W CB -0.405 29.115 29.460 0.100 0.000 1.160 187 W HN 0.097 nan 8.180 nan 0.000 0.474 188 S N 1.291 117.218 115.700 0.378 0.000 2.380 188 S HA -0.238 4.232 4.470 0.000 0.000 0.229 188 S C 1.887 176.578 174.600 0.151 0.000 1.043 188 S CA 1.835 60.209 58.200 0.290 0.000 1.038 188 S CB -0.833 62.490 63.200 0.205 0.000 0.872 188 S HN 0.293 nan 8.310 nan 0.000 0.456 189 L N 0.663 121.945 121.223 0.099 0.000 2.376 189 L HA 0.004 4.344 4.340 0.000 0.000 0.219 189 L C 2.569 179.501 176.870 0.104 0.000 1.133 189 L CA 0.810 55.696 54.840 0.076 0.000 0.816 189 L CB -0.908 41.184 42.059 0.055 0.000 0.933 189 L HN 0.428 nan 8.230 nan 0.000 0.449 190 G N -0.754 108.067 108.800 0.035 0.000 2.394 190 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 190 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 190 G C 1.556 176.394 174.900 -0.104 0.000 1.165 190 G CA 0.710 45.796 45.100 -0.024 0.000 0.784 190 G HN 0.397 nan 8.290 nan 0.000 0.535 191 C N 0.242 119.451 119.300 -0.151 0.000 2.450 191 C HA 0.199 4.659 4.460 0.000 0.000 0.279 191 C C 2.737 177.743 174.990 0.026 0.000 1.335 191 C CA 0.065 58.995 59.018 -0.147 0.000 1.749 191 C CB -0.868 26.855 27.740 -0.029 0.000 1.963 191 C HN 0.432 nan 8.230 nan 0.000 0.501 192 I N 0.069 120.732 120.570 0.155 0.000 2.406 192 I HA -0.116 4.054 4.170 0.000 0.000 0.249 192 I C 2.393 178.628 176.117 0.196 0.000 1.122 192 I CA 1.143 62.552 61.300 0.182 0.000 1.431 192 I CB -0.417 37.654 38.000 0.119 0.000 1.087 192 I HN 0.239 nan 8.210 nan 0.000 0.424 193 F N 2.298 122.255 119.950 0.011 0.000 2.051 193 F HA -0.208 4.319 4.527 0.000 0.000 0.296 193 F C 2.489 178.266 175.800 -0.039 0.000 1.122 193 F CA 1.407 59.413 58.000 0.010 0.000 1.201 193 F CB -0.980 38.011 39.000 -0.016 0.000 0.978 193 F HN 0.025 nan 8.300 nan 0.000 0.472 194 A N 0.081 122.723 122.820 -0.297 0.000 1.917 194 A HA -0.307 4.014 4.320 0.000 0.000 0.219 194 A C 2.282 179.707 177.584 -0.265 0.000 1.182 194 A CA 2.117 53.889 52.037 -0.441 0.000 0.633 194 A CB -1.170 17.558 19.000 -0.453 0.000 0.819 194 A HN 0.672 nan 8.150 nan 0.000 0.448 195 E N -0.937 119.184 120.200 -0.131 0.000 2.158 195 E HA -0.108 4.242 4.350 0.000 0.000 0.191 195 E C 1.995 178.599 176.600 0.007 0.000 0.982 195 E CA 0.825 57.189 56.400 -0.061 0.000 0.823 195 E CB -0.218 29.494 29.700 0.020 0.000 0.766 195 E HN 0.645 nan 8.360 nan 0.000 0.468 196 M N 0.432 120.078 119.600 0.076 0.000 2.108 196 M HA -0.173 4.307 4.480 0.000 0.000 0.261 196 M C 2.210 178.552 176.300 0.069 0.000 1.066 196 M CA 1.447 56.828 55.300 0.135 0.000 1.107 196 M CB -0.015 32.742 32.600 0.263 0.000 1.356 196 M HN 0.129 nan 8.290 nan 0.000 0.406 197 V N -0.730 119.184 119.914 -0.000 0.000 2.273 197 V HA -0.179 3.941 4.120 0.000 0.000 0.242 197 V C 2.409 178.452 176.094 -0.085 0.000 1.035 197 V CA 2.160 64.431 62.300 -0.049 0.000 1.013 197 V CB -1.779 29.968 31.823 -0.128 0.000 0.652 197 V HN 0.579 nan 8.190 nan 0.000 0.452 198 T N -2.399 112.072 114.554 -0.137 0.000 3.098 198 T HA -0.096 4.254 4.350 0.000 0.000 0.266 198 T C 1.328 175.963 174.700 -0.107 0.000 1.145 198 T CA 1.014 63.029 62.100 -0.141 0.000 1.092 198 T CB -0.302 68.449 68.868 -0.195 0.000 0.908 198 T HN 0.547 nan 8.240 nan 0.000 0.526 199 R N -0.374 120.080 120.500 -0.076 0.000 3.902 199 R HA -0.203 4.137 4.340 0.000 0.000 0.445 199 R C 0.482 176.752 176.300 -0.050 0.000 0.709 199 R CA 1.908 57.975 56.100 -0.055 0.000 1.607 199 R CB -1.494 28.771 30.300 -0.059 0.000 2.233 199 R HN 0.765 nan 8.270 nan 0.000 0.430 200 R N 0.300 120.751 120.500 -0.082 0.000 2.912 200 R HA 0.786 5.126 4.340 0.000 0.000 0.262 200 R C -0.530 175.687 176.300 -0.138 0.000 1.057 200 R CA -0.178 55.869 56.100 -0.088 0.000 0.981 200 R CB 1.183 31.417 30.300 -0.110 0.000 1.201 200 R HN 0.077 nan 8.270 nan 0.000 0.484 201 A N 1.459 124.181 122.820 -0.163 0.000 2.531 201 A HA 0.072 4.392 4.320 0.000 0.000 0.236 201 A C 0.772 178.112 177.584 -0.407 0.000 1.062 201 A CA -0.431 51.453 52.037 -0.256 0.000 0.760 201 A CB 0.083 18.830 19.000 -0.423 0.000 0.995 201 A HN 0.760 nan 8.150 nan 0.000 0.501 202 L N 1.910 122.841 121.223 -0.488 0.000 1.988 202 L HA 0.125 4.466 4.340 0.000 0.000 0.207 202 L C 0.297 176.681 176.870 -0.810 0.000 1.071 202 L CA 1.886 56.270 54.840 -0.761 0.000 0.744 202 L CB -0.382 41.045 42.059 -1.054 0.000 0.893 202 L HN 0.610 nan 8.230 nan 0.000 0.433 203 F N 1.048 120.813 119.950 -0.307 0.000 2.449 203 F HA 0.417 4.944 4.527 0.000 0.000 0.344 203 F C -2.104 173.380 175.800 -0.526 0.000 1.180 203 F CA -2.831 54.993 58.000 -0.293 0.000 1.209 203 F CB 0.111 39.049 39.000 -0.102 0.000 1.440 203 F HN 0.050 nan 8.300 nan 0.000 0.526 204 P HA 0.207 nan 4.420 nan 0.000 0.209 204 P C 0.663 177.491 177.300 -0.787 0.000 1.843 204 P CA 0.111 62.267 63.100 -1.574 0.000 0.985 204 P CB 0.544 31.293 31.700 -1.586 0.000 1.904 205 G N 1.530 110.144 108.800 -0.309 0.000 2.651 205 G HA2 0.274 4.234 3.960 0.000 0.000 0.260 205 G HA3 0.274 4.234 3.960 0.000 0.000 0.260 205 G C -0.277 174.731 174.900 0.180 0.000 1.216 205 G CA -0.441 44.646 45.100 -0.022 0.000 0.913 205 G HN 0.325 nan 8.290 nan 0.000 0.535 206 D N -2.369 118.085 120.400 0.089 0.000 2.908 206 D HA 0.437 5.077 4.640 0.000 0.000 0.361 206 D C -0.126 176.191 176.300 0.028 0.000 1.416 206 D CA -0.362 53.696 54.000 0.097 0.000 0.796 206 D CB 0.664 41.511 40.800 0.078 0.000 1.185 206 D HN 0.434 nan 8.370 nan 0.000 0.451 207 S N -0.850 114.859 115.700 0.014 0.000 2.680 207 S HA 0.129 4.599 4.470 0.000 0.000 0.284 207 S C -0.110 174.473 174.600 -0.028 0.000 1.055 207 S CA -0.624 57.561 58.200 -0.025 0.000 0.849 207 S CB 1.174 64.326 63.200 -0.080 0.000 1.068 207 S HN 0.065 nan 8.310 nan 0.000 0.453 208 E N 1.401 121.587 120.200 -0.022 0.000 2.153 208 E HA -0.100 4.250 4.350 0.000 0.000 0.194 208 E C 1.440 177.996 176.600 -0.073 0.000 0.988 208 E CA 1.558 57.946 56.400 -0.020 0.000 0.811 208 E CB -0.016 29.697 29.700 0.022 0.000 0.746 208 E HN 0.587 nan 8.360 nan 0.000 0.466 209 I N 1.220 121.723 120.570 -0.112 0.000 2.233 209 I HA -0.177 3.994 4.170 0.000 0.000 0.243 209 I C 2.106 178.005 176.117 -0.363 0.000 1.093 209 I CA 1.391 62.563 61.300 -0.212 0.000 1.380 209 I CB -1.111 36.751 38.000 -0.230 0.000 1.067 209 I HN 0.158 nan 8.210 nan 0.000 0.413 210 D N -0.193 120.019 120.400 -0.312 0.000 2.269 210 D HA -0.218 4.422 4.640 0.000 0.000 0.208 210 D C 2.097 178.299 176.300 -0.163 0.000 0.963 210 D CA 0.754 54.580 54.000 -0.290 0.000 0.864 210 D CB 0.182 40.867 40.800 -0.193 0.000 0.936 210 D HN 0.083 nan 8.370 nan 0.000 0.505 211 Q N -0.003 119.723 119.800 -0.123 0.000 2.050 211 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 211 Q C 2.074 177.961 176.000 -0.189 0.000 0.980 211 Q CA 1.307 57.055 55.803 -0.092 0.000 0.840 211 Q CB -0.389 28.329 28.738 -0.033 0.000 0.898 211 Q HN 0.402 nan 8.270 nan 0.000 0.424 212 L N -0.853 120.215 121.223 -0.258 0.000 1.961 212 L HA -0.179 4.161 4.340 0.000 0.000 0.210 212 L C 2.079 178.648 176.870 -0.502 0.000 1.072 212 L CA 1.255 55.794 54.840 -0.502 0.000 0.749 212 L CB -0.692 41.032 42.059 -0.558 0.000 0.889 212 L HN 0.200 nan 8.230 nan 0.000 0.432 213 F N 0.295 119.960 119.950 -0.476 0.000 2.039 213 F HA -0.356 4.171 4.527 0.000 0.000 0.296 213 F C 2.820 178.382 175.800 -0.397 0.000 1.119 213 F CA 1.754 59.484 58.000 -0.450 0.000 1.211 213 F CB -1.060 37.743 39.000 -0.329 0.000 0.956 213 F HN 0.008 nan 8.300 nan 0.000 0.496 214 R N 0.009 120.466 120.500 -0.072 0.000 2.139 214 R HA -0.197 4.143 4.340 0.000 0.000 0.243 214 R C 2.261 178.504 176.300 -0.094 0.000 1.145 214 R CA 1.618 57.677 56.100 -0.069 0.000 0.976 214 R CB -0.486 29.794 30.300 -0.033 0.000 0.866 214 R HN 0.338 nan 8.270 nan 0.000 0.449 215 I N -0.587 119.816 120.570 -0.278 0.000 2.333 215 I HA -0.217 3.953 4.170 0.000 0.000 0.246 215 I C 1.512 177.703 176.117 0.123 0.000 1.106 215 I CA 0.670 61.684 61.300 -0.478 0.000 1.411 215 I CB -0.143 37.550 38.000 -0.513 0.000 1.082 215 I HN 0.074 nan 8.210 nan 0.000 0.420 216 F N 1.891 121.825 119.950 -0.028 0.000 2.234 216 F HA -0.123 4.405 4.527 0.000 0.000 0.299 216 F C 2.595 178.398 175.800 0.006 0.000 1.087 216 F CA 0.980 59.045 58.000 0.109 0.000 1.340 216 F CB -0.949 38.209 39.000 0.263 0.000 1.031 216 F HN 0.173 nan 8.300 nan 0.000 0.500 217 R N -0.689 119.819 120.500 0.014 0.000 2.189 217 R HA -0.033 4.308 4.340 0.000 0.000 0.218 217 R C 1.431 177.747 176.300 0.027 0.000 1.074 217 R CA 1.567 57.620 56.100 -0.078 0.000 0.991 217 R CB -1.664 28.522 30.300 -0.190 0.000 0.883 217 R HN 0.190 nan 8.270 nan 0.000 0.457 218 T N 0.916 115.529 114.554 0.100 0.000 3.009 218 T HA 0.191 4.541 4.350 0.000 0.000 0.258 218 T C 1.765 176.561 174.700 0.159 0.000 1.063 218 T CA 0.580 62.753 62.100 0.122 0.000 1.139 218 T CB 0.154 69.191 68.868 0.281 0.000 0.890 218 T HN 0.117 nan 8.240 nan 0.000 0.471 219 L N -0.418 120.946 121.223 0.235 0.000 2.840 219 L HA 0.456 4.796 4.340 0.000 0.000 0.249 219 L C 0.912 178.002 176.870 0.368 0.000 1.119 219 L CA -0.099 54.924 54.840 0.306 0.000 0.930 219 L CB 0.638 42.834 42.059 0.228 0.000 1.295 219 L HN 0.432 nan 8.230 nan 0.000 0.534 220 G N 0.384 109.348 108.800 0.274 0.000 2.721 220 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 220 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 220 G C -0.316 174.461 174.900 -0.205 0.000 1.236 220 G CA -0.637 44.538 45.100 0.125 0.000 0.786 220 G HN -0.106 nan 8.290 nan 0.000 0.616 221 T N 5.024 119.373 114.554 -0.342 0.000 2.752 221 T HA 0.495 4.846 4.350 0.000 0.000 0.295 221 T C -1.423 172.907 174.700 -0.618 0.000 0.923 221 T CA -0.194 61.430 62.100 -0.793 0.000 1.112 221 T CB 1.095 69.694 68.868 -0.449 0.000 0.884 221 T HN 0.633 nan 8.240 nan 0.000 0.525 222 P HA 0.092 nan 4.420 nan 0.000 0.264 222 P C -0.558 176.648 177.300 -0.157 0.000 1.183 222 P CA 0.026 62.835 63.100 -0.485 0.000 0.763 222 P CB 0.610 32.106 31.700 -0.341 0.000 0.807 223 D N 1.252 121.590 120.400 -0.103 0.000 2.714 223 D HA 0.135 4.775 4.640 0.000 0.000 0.278 223 D C 0.688 176.958 176.300 -0.050 0.000 1.102 223 D CA -0.555 53.403 54.000 -0.071 0.000 1.108 223 D CB 0.684 41.450 40.800 -0.056 0.000 1.444 223 D HN 0.098 nan 8.370 nan 0.000 0.568 224 E N -0.294 119.865 120.200 -0.069 0.000 2.160 224 E HA -0.068 4.282 4.350 0.000 0.000 0.195 224 E C 2.056 178.662 176.600 0.009 0.000 0.991 224 E CA 0.807 57.178 56.400 -0.049 0.000 0.810 224 E CB -0.171 29.489 29.700 -0.065 0.000 0.742 224 E HN 0.351 nan 8.360 nan 0.000 0.466 225 V N 0.654 120.575 119.914 0.011 0.000 2.427 225 V HA -0.159 3.961 4.120 0.000 0.000 0.248 225 V C 2.412 178.545 176.094 0.066 0.000 1.051 225 V CA 1.337 63.657 62.300 0.033 0.000 1.048 225 V CB -0.425 31.412 31.823 0.022 0.000 0.666 225 V HN 0.097 nan 8.190 nan 0.000 0.456 226 V N -1.978 117.977 119.914 0.067 0.000 2.649 226 V HA 0.031 4.151 4.120 0.000 0.000 0.248 226 V C 0.429 176.621 176.094 0.163 0.000 1.054 226 V CA 0.897 63.249 62.300 0.086 0.000 1.073 226 V CB 0.538 32.373 31.823 0.020 0.000 0.699 226 V HN 0.739 nan 8.190 nan 0.000 0.463 227 W N 2.190 123.460 121.300 -0.051 0.000 2.258 227 W HA 0.452 5.112 4.660 0.000 0.000 0.287 227 W C -3.101 173.388 176.519 -0.050 0.000 1.024 227 W CA -3.277 54.046 57.345 -0.038 0.000 1.377 227 W CB 0.505 29.929 29.460 -0.059 0.000 1.351 227 W HN 0.111 nan 8.180 nan 0.000 0.334 228 P HA 0.197 nan 4.420 nan 0.000 0.261 228 P C 0.757 178.031 177.300 -0.043 0.000 1.183 228 P CA 1.808 64.942 63.100 0.058 0.000 0.761 228 P CB 0.474 32.219 31.700 0.075 0.000 0.785 229 G N 2.310 111.024 108.800 -0.144 0.000 2.289 229 G HA2 -0.229 3.731 3.960 0.000 0.000 0.280 229 G HA3 -0.229 3.731 3.960 0.000 0.000 0.280 229 G C 0.628 175.275 174.900 -0.423 0.000 1.089 229 G CA 0.065 45.032 45.100 -0.223 0.000 0.939 229 G HN 0.366 nan 8.290 nan 0.000 0.499 230 V N -0.681 118.869 119.914 -0.607 0.000 2.407 230 V HA -0.078 4.042 4.120 0.000 0.000 0.245 230 V C 2.880 178.435 176.094 -0.898 0.000 1.041 230 V CA 2.538 64.277 62.300 -0.934 0.000 1.040 230 V CB -1.166 30.059 31.823 -0.997 0.000 0.671 230 V HN 0.755 nan 8.190 nan 0.000 0.455 231 T N -1.689 112.372 114.554 -0.821 0.000 3.051 231 T HA -0.077 4.274 4.350 0.000 0.000 0.269 231 T C 1.731 176.259 174.700 -0.287 0.000 1.127 231 T CA 1.322 63.046 62.100 -0.626 0.000 1.107 231 T CB -0.319 68.310 68.868 -0.398 0.000 0.898 231 T HN 0.439 nan 8.240 nan 0.000 0.517 232 S N 0.435 115.977 115.700 -0.264 0.000 2.528 232 S HA 0.347 4.817 4.470 0.000 0.000 0.219 232 S C 0.753 175.285 174.600 -0.114 0.000 0.985 232 S CA -0.174 57.935 58.200 -0.152 0.000 0.914 232 S CB -0.347 62.775 63.200 -0.129 0.000 0.776 232 S HN 0.469 nan 8.310 nan 0.000 0.526 233 M N 1.803 121.316 119.600 -0.145 0.000 2.250 233 M HA 0.096 4.576 4.480 0.000 0.000 0.325 233 M C -1.512 174.777 176.300 -0.019 0.000 1.084 233 M CA -1.486 53.770 55.300 -0.075 0.000 1.161 233 M CB 0.186 32.730 32.600 -0.094 0.000 1.481 233 M HN -0.098 nan 8.290 nan 0.000 0.449 234 P HA -0.170 nan 4.420 nan 0.000 0.216 234 P C 0.083 177.381 177.300 -0.003 0.000 1.150 234 P CA 1.435 64.525 63.100 -0.017 0.000 0.843 234 P CB 0.212 31.892 31.700 -0.033 0.000 0.787 235 D N -4.408 116.012 120.400 0.033 0.000 2.500 235 D HA 0.068 4.708 4.640 0.000 0.000 0.217 235 D C 0.243 176.601 176.300 0.096 0.000 1.159 235 D CA -0.417 53.608 54.000 0.041 0.000 0.828 235 D CB -0.139 40.676 40.800 0.024 0.000 1.039 235 D HN 0.113 nan 8.370 nan 0.000 0.512 236 Y N 2.010 122.325 120.300 0.024 0.000 2.709 236 Y HA -0.031 4.519 4.550 0.000 0.000 0.348 236 Y C 0.462 176.244 175.900 -0.196 0.000 1.267 236 Y CA 0.552 58.700 58.100 0.080 0.000 1.486 236 Y CB 0.501 38.975 38.460 0.024 0.000 1.356 236 Y HN -0.397 nan 8.280 nan 0.000 0.639 237 K N 6.121 126.066 120.400 -0.758 0.000 2.378 237 K HA 0.234 4.554 4.320 0.000 0.000 0.252 237 K C -2.084 174.285 176.600 -0.384 0.000 0.931 237 K CA -1.791 54.048 56.287 -0.747 0.000 0.794 237 K CB 1.822 33.503 32.500 -1.365 0.000 1.181 237 K HN 0.378 nan 8.250 nan 0.000 0.425 238 P HA -0.121 nan 4.420 nan 0.000 0.223 238 P C 0.897 178.139 177.300 -0.097 0.000 1.151 238 P CA 1.046 64.124 63.100 -0.037 0.000 0.787 238 P CB 0.323 32.002 31.700 -0.034 0.000 0.788 239 S N -1.679 113.905 115.700 -0.194 0.000 2.489 239 S HA -0.026 4.444 4.470 0.000 0.000 0.228 239 S C 0.763 175.304 174.600 -0.097 0.000 0.995 239 S CA -0.259 57.851 58.200 -0.150 0.000 0.934 239 S CB -1.214 61.896 63.200 -0.150 0.000 0.771 239 S HN -0.152 nan 8.310 nan 0.000 0.522 240 F N 4.214 124.062 119.950 -0.170 0.000 2.604 240 F HA 0.259 4.786 4.527 0.000 0.000 0.393 240 F C -1.972 173.639 175.800 -0.315 0.000 1.043 240 F CA -2.340 55.528 58.000 -0.220 0.000 1.227 240 F CB -0.814 38.003 39.000 -0.305 0.000 1.016 240 F HN 0.125 nan 8.300 nan 0.000 0.556 241 P HA 0.162 nan 4.420 nan 0.000 0.276 241 P C -0.770 176.036 177.300 -0.824 0.000 1.244 241 P CA -0.581 62.109 63.100 -0.684 0.000 0.801 241 P CB 0.669 31.725 31.700 -1.073 0.000 1.006 242 K N 1.902 121.935 120.400 -0.611 0.000 2.290 242 K HA 0.184 4.505 4.320 0.000 0.000 0.250 242 K C -0.753 175.651 176.600 -0.326 0.000 1.092 242 K CA -0.215 55.839 56.287 -0.389 0.000 1.006 242 K CB 0.382 32.762 32.500 -0.199 0.000 1.549 242 K HN 0.502 nan 8.250 nan 0.000 0.436 243 W N 1.599 122.858 121.300 -0.067 0.000 2.322 243 W HA 0.279 4.939 4.660 0.000 0.000 0.307 243 W C 0.633 177.118 176.519 -0.055 0.000 1.220 243 W CA -1.222 56.093 57.345 -0.049 0.000 1.210 243 W CB 0.488 29.939 29.460 -0.014 0.000 1.223 243 W HN 0.446 nan 8.180 nan 0.000 0.511 244 A N 4.265 127.195 122.820 0.184 0.000 2.406 244 A HA 0.259 4.580 4.320 0.000 0.000 0.243 244 A C 0.561 178.218 177.584 0.122 0.000 1.082 244 A CA -0.334 51.767 52.037 0.107 0.000 0.786 244 A CB 0.244 19.295 19.000 0.084 0.000 1.029 244 A HN 0.683 nan 8.150 nan 0.000 0.495 245 R N 0.434 120.996 120.500 0.104 0.000 2.543 245 R HA 0.141 4.481 4.340 0.000 0.000 0.277 245 R C -0.253 176.119 176.300 0.120 0.000 1.074 245 R CA 0.016 56.195 56.100 0.132 0.000 1.076 245 R CB 0.313 30.696 30.300 0.138 0.000 0.993 245 R HN 0.812 nan 8.270 nan 0.000 0.459 246 Q N 3.077 122.955 119.800 0.131 0.000 2.331 246 Q HA 0.078 4.418 4.340 0.000 0.000 0.257 246 Q C -0.947 175.125 176.000 0.120 0.000 0.957 246 Q CA -0.677 55.181 55.803 0.092 0.000 0.923 246 Q CB 1.102 29.870 28.738 0.049 0.000 1.212 246 Q HN 0.660 nan 8.270 nan 0.000 0.443 247 D N 1.510 121.971 120.400 0.103 0.000 2.506 247 D HA -0.159 4.481 4.640 0.000 0.000 0.234 247 D C 0.132 176.515 176.300 0.139 0.000 1.143 247 D CA 0.118 54.198 54.000 0.133 0.000 0.871 247 D CB 0.495 41.347 40.800 0.087 0.000 1.190 247 D HN 0.440 nan 8.370 nan 0.000 0.459 248 F N 0.933 120.883 119.950 0.001 0.000 2.558 248 F HA -0.050 4.477 4.527 0.000 0.000 0.298 248 F C 2.459 178.232 175.800 -0.045 0.000 1.119 248 F CA 1.024 59.012 58.000 -0.020 0.000 1.451 248 F CB -0.121 38.866 39.000 -0.021 0.000 1.091 248 F HN 0.519 nan 8.300 nan 0.000 0.563 249 S N -1.117 114.620 115.700 0.061 0.000 2.481 249 S HA -0.096 4.375 4.470 0.000 0.000 0.231 249 S C 1.748 176.306 174.600 -0.071 0.000 0.996 249 S CA 0.582 58.781 58.200 -0.002 0.000 0.942 249 S CB -0.284 62.928 63.200 0.020 0.000 0.768 249 S HN 0.262 nan 8.310 nan 0.000 0.520 250 K N 0.781 121.122 120.400 -0.097 0.000 2.379 250 K HA 0.280 4.600 4.320 0.000 0.000 0.194 250 K C 1.769 178.259 176.600 -0.184 0.000 1.031 250 K CA 0.335 56.553 56.287 -0.115 0.000 1.037 250 K CB -0.017 32.435 32.500 -0.081 0.000 0.824 250 K HN 0.328 nan 8.250 nan 0.000 0.516 251 V N 1.001 120.741 119.914 -0.290 0.000 2.283 251 V HA -0.090 4.030 4.120 0.000 0.000 0.243 251 V C 1.176 177.046 176.094 -0.373 0.000 1.039 251 V CA 1.154 63.211 62.300 -0.405 0.000 1.016 251 V CB 0.089 31.455 31.823 -0.762 0.000 0.650 251 V HN -0.106 nan 8.190 nan 0.000 0.449 252 V N 1.081 120.777 119.914 -0.363 0.000 2.383 252 V HA 0.267 4.387 4.120 0.000 0.000 0.264 252 V C -1.841 174.127 176.094 -0.210 0.000 1.001 252 V CA -0.821 61.298 62.300 -0.301 0.000 0.828 252 V CB 0.954 32.549 31.823 -0.381 0.000 1.069 252 V HN 0.338 nan 8.190 nan 0.000 0.451 253 P HA -0.047 nan 4.420 nan 0.000 0.216 253 P C -1.265 175.986 177.300 -0.082 0.000 1.150 253 P CA 1.151 64.187 63.100 -0.107 0.000 0.837 253 P CB -0.684 30.960 31.700 -0.092 0.000 0.786 254 P HA -0.032 nan 4.420 nan 0.000 0.236 254 P C -0.072 177.205 177.300 -0.038 0.000 1.172 254 P CA 0.699 63.765 63.100 -0.057 0.000 0.759 254 P CB -0.171 31.494 31.700 -0.059 0.000 0.843 255 L N 1.050 122.237 121.223 -0.060 0.000 2.325 255 L HA 0.307 4.647 4.340 0.000 0.000 0.278 255 L C 0.417 177.288 176.870 0.002 0.000 1.023 255 L CA -1.009 53.808 54.840 -0.038 0.000 0.811 255 L CB 0.996 42.979 42.059 -0.127 0.000 1.249 255 L HN -0.086 nan 8.230 nan 0.000 0.431 256 D N 1.575 122.004 120.400 0.048 0.000 2.466 256 D HA 0.043 4.683 4.640 0.000 0.000 0.262 256 D C 0.675 177.010 176.300 0.060 0.000 1.177 256 D CA -0.417 53.619 54.000 0.059 0.000 1.035 256 D CB 0.556 41.407 40.800 0.085 0.000 1.105 256 D HN 0.656 nan 8.370 nan 0.000 0.551 257 E N -0.295 119.942 120.200 0.061 0.000 2.108 257 E HA -0.295 4.055 4.350 0.000 0.000 0.203 257 E C 1.043 177.693 176.600 0.082 0.000 1.022 257 E CA 2.013 58.449 56.400 0.061 0.000 0.823 257 E CB 0.035 29.766 29.700 0.052 0.000 0.744 257 E HN 0.383 nan 8.360 nan 0.000 0.456 258 D N -0.848 119.629 120.400 0.130 0.000 2.097 258 D HA -0.095 4.545 4.640 0.000 0.000 0.197 258 D C 1.862 178.198 176.300 0.060 0.000 0.984 258 D CA 1.398 55.531 54.000 0.222 0.000 0.826 258 D CB -0.724 40.269 40.800 0.321 0.000 0.973 258 D HN 0.386 nan 8.370 nan 0.000 0.460 259 G N 0.169 108.937 108.800 -0.055 0.000 2.470 259 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 259 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 259 G C 1.726 176.519 174.900 -0.178 0.000 1.121 259 G CA 0.441 45.309 45.100 -0.386 0.000 0.766 259 G HN 0.203 nan 8.290 nan 0.000 0.553 260 R N -0.046 120.425 120.500 -0.048 0.000 2.090 260 R HA 0.079 4.419 4.340 0.000 0.000 0.219 260 R C 2.760 179.047 176.300 -0.021 0.000 1.100 260 R CA 1.188 57.318 56.100 0.051 0.000 0.991 260 R CB -0.337 30.025 30.300 0.103 0.000 0.893 260 R HN 0.299 nan 8.270 nan 0.000 0.443 261 S N 0.546 116.230 115.700 -0.026 0.000 2.359 261 S HA -0.162 4.308 4.470 0.000 0.000 0.224 261 S C 1.855 176.399 174.600 -0.093 0.000 1.035 261 S CA 1.421 59.604 58.200 -0.028 0.000 1.018 261 S CB -0.282 63.000 63.200 0.136 0.000 0.876 261 S HN 0.328 nan 8.310 nan 0.000 0.448 262 L N 1.303 122.380 121.223 -0.244 0.000 2.005 262 L HA 0.109 4.450 4.340 0.000 0.000 0.207 262 L C 2.215 178.999 176.870 -0.144 0.000 1.072 262 L CA 1.795 56.379 54.840 -0.427 0.000 0.744 262 L CB -1.044 40.489 42.059 -0.878 0.000 0.895 262 L HN 0.440 nan 8.230 nan 0.000 0.433 263 L N -0.399 120.823 121.223 -0.001 0.000 2.081 263 L HA -0.234 4.106 4.340 0.000 0.000 0.212 263 L C 2.750 179.633 176.870 0.022 0.000 1.080 263 L CA 2.287 57.196 54.840 0.114 0.000 0.754 263 L CB -0.964 41.154 42.059 0.099 0.000 0.893 263 L HN 0.662 nan 8.230 nan 0.000 0.433 264 S N -1.663 113.879 115.700 -0.264 0.000 2.371 264 S HA -0.225 4.245 4.470 0.000 0.000 0.224 264 S C 1.856 176.322 174.600 -0.223 0.000 1.029 264 S CA 1.058 58.894 58.200 -0.608 0.000 0.978 264 S CB -0.653 61.835 63.200 -1.186 0.000 0.833 264 S HN 0.682 nan 8.310 nan 0.000 0.466 265 Q N 0.265 119.967 119.800 -0.163 0.000 2.224 265 Q HA 0.134 4.474 4.340 0.000 0.000 0.203 265 Q C 2.129 178.133 176.000 0.007 0.000 0.970 265 Q CA 1.282 57.032 55.803 -0.088 0.000 0.865 265 Q CB -0.349 28.352 28.738 -0.062 0.000 0.922 265 Q HN 0.622 nan 8.270 nan 0.000 0.445 266 M N -0.311 119.295 119.600 0.009 0.000 2.447 266 M HA -0.010 4.470 4.480 0.000 0.000 0.264 266 M C 1.151 177.475 176.300 0.040 0.000 1.095 266 M CA 0.874 56.203 55.300 0.049 0.000 1.125 266 M CB 0.476 33.103 32.600 0.046 0.000 1.389 266 M HN 0.135 nan 8.290 nan 0.000 0.459 267 L N -1.280 119.944 121.223 0.002 0.000 2.910 267 L HA 0.174 4.514 4.340 0.000 0.000 0.252 267 L C 0.157 177.129 176.870 0.169 0.000 1.195 267 L CA -0.413 54.378 54.840 -0.082 0.000 1.003 267 L CB -0.445 41.510 42.059 -0.175 0.000 1.328 267 L HN 0.143 nan 8.230 nan 0.000 0.540 268 H N -1.039 118.063 119.070 0.053 0.000 2.897 268 H HA -0.026 4.530 4.556 0.000 0.000 0.347 268 H C 0.613 175.939 175.328 -0.002 0.000 1.068 268 H CA 0.670 56.726 56.048 0.013 0.000 1.426 268 H CB 0.634 30.395 29.762 -0.003 0.000 1.410 268 H HN -0.013 nan 8.280 nan 0.000 0.597 269 Y N 0.975 121.028 120.300 -0.413 0.000 2.109 269 Y HA -0.148 4.403 4.550 0.000 0.000 0.285 269 Y C 1.240 176.536 175.900 -1.007 0.000 1.131 269 Y CA 1.741 59.518 58.100 -0.538 0.000 1.121 269 Y CB -0.210 38.001 38.460 -0.416 0.000 0.987 269 Y HN 0.640 nan 8.280 nan 0.000 0.495 270 D N 1.541 121.473 120.400 -0.781 0.000 2.363 270 D HA -0.004 4.636 4.640 0.000 0.000 0.263 270 D C -1.750 174.320 176.300 -0.383 0.000 1.258 270 D CA -1.824 51.656 54.000 -0.868 0.000 0.907 270 D CB 0.924 41.552 40.800 -0.286 0.000 1.107 270 D HN 0.075 nan 8.370 nan 0.000 0.495 271 P HA -0.113 nan 4.420 nan 0.000 0.222 271 P C 0.650 177.954 177.300 0.005 0.000 1.147 271 P CA 0.653 63.696 63.100 -0.096 0.000 0.790 271 P CB 0.409 32.097 31.700 -0.020 0.000 0.780 272 N N 0.145 118.859 118.700 0.023 0.000 2.331 272 N HA -0.063 4.678 4.740 0.000 0.000 0.180 272 N C 1.389 176.938 175.510 0.065 0.000 1.019 272 N CA 0.937 54.019 53.050 0.054 0.000 0.881 272 N CB -0.194 38.338 38.487 0.075 0.000 0.972 272 N HN 0.258 nan 8.380 nan 0.000 0.435 273 K N 0.533 120.992 120.400 0.098 0.000 2.358 273 K HA 0.099 4.419 4.320 0.000 0.000 0.197 273 K C 0.556 177.234 176.600 0.131 0.000 1.025 273 K CA -0.212 56.155 56.287 0.133 0.000 1.104 273 K CB 0.965 33.600 32.500 0.225 0.000 0.855 273 K HN 0.118 nan 8.250 nan 0.000 0.531 274 R N 1.930 122.521 120.500 0.152 0.000 2.491 274 R HA 0.167 4.507 4.340 0.000 0.000 0.283 274 R C 0.025 176.375 176.300 0.082 0.000 1.072 274 R CA -0.147 56.033 56.100 0.134 0.000 1.048 274 R CB 0.331 30.716 30.300 0.142 0.000 0.983 274 R HN 0.037 nan 8.270 nan 0.000 0.450 275 I N 3.433 124.044 120.570 0.069 0.000 2.813 275 I HA -0.068 4.102 4.170 0.000 0.000 0.287 275 I C 0.365 176.538 176.117 0.093 0.000 1.196 275 I CA 0.451 61.793 61.300 0.070 0.000 1.421 275 I CB 0.822 38.864 38.000 0.070 0.000 1.365 275 I HN 0.865 nan 8.210 nan 0.000 0.591 276 S N 5.678 121.434 115.700 0.093 0.000 2.645 276 S HA 0.413 4.883 4.470 0.000 0.000 0.266 276 S C 0.925 175.605 174.600 0.133 0.000 1.258 276 S CA -0.156 58.112 58.200 0.114 0.000 0.990 276 S CB 1.613 64.874 63.200 0.101 0.000 0.967 276 S HN 0.790 nan 8.310 nan 0.000 0.556 277 A N 1.122 124.041 122.820 0.165 0.000 1.930 277 A HA 0.042 4.362 4.320 0.000 0.000 0.215 277 A C 2.193 179.828 177.584 0.085 0.000 1.176 277 A CA 0.922 53.033 52.037 0.123 0.000 0.632 277 A CB -0.765 18.307 19.000 0.120 0.000 0.819 277 A HN 0.871 nan 8.150 nan 0.000 0.445 278 K N -0.270 120.186 120.400 0.094 0.000 2.044 278 K HA -0.177 4.143 4.320 0.000 0.000 0.210 278 K C 2.170 178.827 176.600 0.095 0.000 1.049 278 K CA 1.475 57.808 56.287 0.077 0.000 0.927 278 K CB -0.287 32.260 32.500 0.079 0.000 0.713 278 K HN 0.456 nan 8.250 nan 0.000 0.443 279 A N 0.708 123.594 122.820 0.110 0.000 2.021 279 A HA 0.091 4.411 4.320 0.000 0.000 0.216 279 A C 2.179 179.872 177.584 0.182 0.000 1.163 279 A CA 1.220 53.333 52.037 0.127 0.000 0.676 279 A CB -0.210 18.853 19.000 0.105 0.000 0.818 279 A HN 0.315 nan 8.150 nan 0.000 0.453 280 A N -0.211 122.721 122.820 0.187 0.000 2.014 280 A HA 0.090 4.410 4.320 0.000 0.000 0.218 280 A C 1.991 179.817 177.584 0.404 0.000 1.163 280 A CA 1.015 53.212 52.037 0.266 0.000 0.652 280 A CB -0.469 18.650 19.000 0.197 0.000 0.808 280 A HN 0.450 nan 8.150 nan 0.000 0.449 281 L N -1.054 120.314 121.223 0.242 0.000 2.201 281 L HA -0.111 4.229 4.340 0.000 0.000 0.212 281 L C 2.360 179.452 176.870 0.370 0.000 1.105 281 L CA 0.892 55.854 54.840 0.202 0.000 0.775 281 L CB -0.217 41.845 42.059 0.005 0.000 0.913 281 L HN 0.418 nan 8.230 nan 0.000 0.440 282 A N -2.183 120.820 122.820 0.305 0.000 2.462 282 A HA 0.031 4.351 4.320 0.000 0.000 0.261 282 A C 0.474 178.219 177.584 0.268 0.000 1.323 282 A CA -0.272 51.918 52.037 0.255 0.000 0.913 282 A CB -0.677 18.419 19.000 0.160 0.000 1.028 282 A HN 0.253 nan 8.150 nan 0.000 0.511 283 H N 1.175 120.427 119.070 0.303 0.000 2.582 283 H HA 0.175 4.731 4.556 0.000 0.000 0.345 283 H C -1.604 173.826 175.328 0.170 0.000 1.104 283 H CA -1.281 54.894 56.048 0.212 0.000 1.390 283 H CB 1.557 31.439 29.762 0.200 0.000 1.461 283 H HN 0.097 nan 8.280 nan 0.000 0.551 284 P HA -0.174 nan 4.420 nan 0.000 0.226 284 P C 1.371 178.743 177.300 0.119 0.000 1.146 284 P CA 0.720 63.804 63.100 -0.028 0.000 0.773 284 P CB -0.201 31.417 31.700 -0.136 0.000 0.772 285 F N 0.205 120.230 119.950 0.125 0.000 2.234 285 F HA -0.065 4.462 4.527 0.000 0.000 0.299 285 F C 1.465 177.099 175.800 -0.276 0.000 1.087 285 F CA 1.197 59.112 58.000 -0.142 0.000 1.340 285 F CB -0.487 38.276 39.000 -0.394 0.000 1.031 285 F HN -0.260 nan 8.300 nan 0.000 0.500 286 F N 0.804 120.754 119.950 -0.001 0.000 2.727 286 F HA 0.093 4.621 4.527 0.000 0.000 0.302 286 F C 2.258 177.903 175.800 -0.258 0.000 1.097 286 F CA 0.169 58.028 58.000 -0.235 0.000 1.330 286 F CB -1.042 37.894 39.000 -0.107 0.000 1.084 286 F HN 0.118 nan 8.300 nan 0.000 0.578 287 Q N 0.640 120.430 119.800 -0.017 0.000 2.135 287 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 287 Q C 0.569 176.510 176.000 -0.098 0.000 0.981 287 Q CA 2.040 57.819 55.803 -0.041 0.000 0.856 287 Q CB -0.735 27.990 28.738 -0.022 0.000 0.902 287 Q HN 0.403 nan 8.270 nan 0.000 0.425 288 D N 0.757 121.073 120.400 -0.139 0.000 2.342 288 D HA 0.072 4.712 4.640 0.000 0.000 0.221 288 D C 0.417 176.608 176.300 -0.181 0.000 1.101 288 D CA -0.384 53.530 54.000 -0.143 0.000 0.837 288 D CB 0.004 40.727 40.800 -0.128 0.000 0.938 288 D HN 0.107 nan 8.370 nan 0.000 0.508 289 V N 1.754 121.524 119.914 -0.239 0.000 2.644 289 V HA 0.184 4.304 4.120 0.000 0.000 0.305 289 V C 0.384 176.350 176.094 -0.212 0.000 1.053 289 V CA 0.894 63.026 62.300 -0.280 0.000 1.186 289 V CB 0.281 31.787 31.823 -0.529 0.000 0.895 289 V HN 0.565 nan 8.190 nan 0.000 0.490 290 T N 3.485 117.947 114.554 -0.153 0.000 2.858 290 T HA 0.518 4.868 4.350 0.000 0.000 0.285 290 T C -0.466 174.188 174.700 -0.077 0.000 1.052 290 T CA -0.921 61.118 62.100 -0.102 0.000 1.009 290 T CB 1.626 70.447 68.868 -0.079 0.000 1.241 290 T HN 0.617 nan 8.240 nan 0.000 0.542 291 K N 1.826 122.196 120.400 -0.050 0.000 2.562 291 K HA 0.431 4.751 4.320 0.000 0.000 0.206 291 K C -2.643 173.930 176.600 -0.044 0.000 1.033 291 K CA -1.722 54.546 56.287 -0.032 0.000 1.029 291 K CB 0.207 32.707 32.500 -0.001 0.000 1.393 291 K HN 0.400 nan 8.250 nan 0.000 0.539 292 P HA 0.029 nan 4.420 nan 0.000 0.272 292 P C -0.774 176.487 177.300 -0.066 0.000 1.230 292 P CA -0.598 62.463 63.100 -0.065 0.000 0.788 292 P CB 0.782 32.432 31.700 -0.083 0.000 0.949 293 V N 3.467 123.361 119.914 -0.034 0.000 2.498 293 V HA 0.241 4.361 4.120 0.000 0.000 0.279 293 V C -1.584 174.507 176.094 -0.005 0.000 1.048 293 V CA -1.278 61.010 62.300 -0.020 0.000 0.967 293 V CB 0.292 32.113 31.823 -0.002 0.000 0.988 293 V HN 0.655 nan 8.190 nan 0.000 0.473 294 P HA 0.124 nan 4.420 nan 0.000 0.273 294 P C 0.251 177.672 177.300 0.202 0.000 1.250 294 P CA -0.338 62.800 63.100 0.062 0.000 0.793 294 P CB 0.480 32.099 31.700 -0.135 0.000 1.011 295 H N 0.000 119.205 119.070 0.224 0.000 2.539 295 H HA 0.000 4.556 4.556 0.000 0.000 0.296 295 H CA 0.000 56.143 56.048 0.158 0.000 1.023 295 H CB 0.000 29.869 29.762 0.178 0.000 1.292 295 H HN 0.000 nan 8.280 nan 0.000 0.496