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 2yzl_1_A DATA FIRST_RESID 4 DATA SEQUENCE KLEEILKKQP LYSGKAKSIY EIDDDKVLIE FRDDITAGXG AKHDVKQGKG DATA SEQUENCE YLNALISSKL FEALEENGVK THYIKYIEPR YMIAKKVEII PIEVIVRNIA DATA SEQUENCE AGSLCRRYPF EEGKELPFPI VQFDYKNDEY GDPMLNEDIA VALGLATREE DATA SEQUENCE LNKIKEIALK VNEVLKKLFD EKGIILVDFK IEIGKDREGN LLVADEISPD DATA SEQUENCE TMRLWDKETR DVLDKDVFRK DLGDVIAKYR IVAERLGLL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.557 176.600 -0.072 0.000 0.988 4 K CA 0.000 56.245 56.287 -0.069 0.000 0.838 4 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 5 L N 1.793 122.967 121.223 -0.081 0.000 3.458 5 L HA -0.159 4.180 4.340 -0.003 0.000 0.458 5 L C 1.024 177.826 176.870 -0.114 0.000 1.273 5 L CA 0.609 55.400 54.840 -0.081 0.000 0.858 5 L CB -1.410 40.613 42.059 -0.061 0.000 1.910 5 L HN 0.999 nan 8.230 nan 0.000 0.733 6 E N 2.089 122.200 120.200 -0.149 0.000 2.413 6 E HA -0.234 4.114 4.350 -0.003 0.000 0.206 6 E C 1.704 178.159 176.600 -0.242 0.000 1.047 6 E CA 2.096 58.358 56.400 -0.231 0.000 0.859 6 E CB 0.087 29.631 29.700 -0.259 0.000 0.771 6 E HN 0.781 nan 8.360 nan 0.000 0.527 7 E N -0.212 119.890 120.200 -0.165 0.000 2.533 7 E HA -0.143 4.205 4.350 -0.003 0.000 0.201 7 E C 1.307 177.820 176.600 -0.145 0.000 1.097 7 E CA 0.231 56.546 56.400 -0.142 0.000 0.887 7 E CB -0.131 29.515 29.700 -0.090 0.000 0.855 7 E HN 0.280 nan 8.360 nan 0.000 0.540 8 I N 1.398 121.864 120.570 -0.173 0.000 2.423 8 I HA -0.248 3.920 4.170 -0.003 0.000 0.254 8 I C 2.166 178.143 176.117 -0.233 0.000 1.151 8 I CA 1.036 62.248 61.300 -0.146 0.000 1.421 8 I CB -0.758 37.160 38.000 -0.136 0.000 1.079 8 I HN 0.351 nan 8.210 nan 0.000 0.431 9 L N 0.290 121.278 121.223 -0.392 0.000 2.187 9 L HA -0.208 4.130 4.340 -0.003 0.000 0.213 9 L C 2.270 179.033 176.870 -0.178 0.000 1.100 9 L CA 1.190 55.705 54.840 -0.543 0.000 0.765 9 L CB -0.594 41.210 42.059 -0.425 0.000 0.904 9 L HN 0.217 nan 8.230 nan 0.000 0.437 10 K N 0.235 120.582 120.400 -0.089 0.000 2.442 10 K HA -0.048 4.271 4.320 -0.003 0.000 0.198 10 K C 0.606 177.238 176.600 0.053 0.000 1.042 10 K CA 0.561 56.844 56.287 -0.006 0.000 0.958 10 K CB 0.019 32.508 32.500 -0.019 0.000 0.766 10 K HN 0.365 nan 8.250 nan 0.000 0.474 11 K N 1.108 121.561 120.400 0.087 0.000 2.118 11 K HA 0.110 4.428 4.320 -0.003 0.000 0.240 11 K C -0.006 176.715 176.600 0.202 0.000 1.035 11 K CA -0.224 56.143 56.287 0.132 0.000 0.899 11 K CB 0.475 33.060 32.500 0.142 0.000 1.085 11 K HN -0.049 nan 8.250 nan 0.000 0.498 12 Q N 1.278 121.155 119.800 0.127 0.000 2.296 12 Q HA 0.223 4.562 4.340 -0.003 0.000 0.257 12 Q C -2.335 173.670 176.000 0.009 0.000 0.942 12 Q CA -2.120 53.727 55.803 0.074 0.000 0.939 12 Q CB 0.796 29.554 28.738 0.033 0.000 1.198 12 Q HN 0.253 nan 8.270 nan 0.000 0.429 13 P HA -0.123 nan 4.420 nan 0.000 0.261 13 P C 0.291 177.487 177.300 -0.173 0.000 1.173 13 P CA 0.418 63.270 63.100 -0.413 0.000 0.760 13 P CB 0.612 31.968 31.700 -0.573 0.000 0.783 14 L N 1.786 122.945 121.223 -0.106 0.000 2.012 14 L HA -0.121 4.218 4.340 -0.003 0.000 0.210 14 L C 0.820 177.727 176.870 0.061 0.000 1.073 14 L CA 1.627 56.470 54.840 0.005 0.000 0.748 14 L CB -0.360 41.724 42.059 0.042 0.000 0.891 14 L HN 0.441 nan 8.230 nan 0.000 0.431 15 Y N -1.139 119.093 120.300 -0.113 0.000 2.504 15 Y HA 0.413 4.962 4.550 -0.002 0.000 0.344 15 Y C -0.959 174.868 175.900 -0.121 0.000 1.023 15 Y CA -1.234 56.812 58.100 -0.090 0.000 1.020 15 Y CB 1.915 40.341 38.460 -0.056 0.000 1.282 15 Y HN -0.264 nan 8.280 nan 0.000 0.454 16 S N 3.318 118.382 115.700 -1.059 0.000 2.561 16 S HA 0.763 5.231 4.470 -0.003 0.000 0.303 16 S C -0.130 173.876 174.600 -0.990 0.000 1.110 16 S CA -0.302 57.445 58.200 -0.755 0.000 1.034 16 S CB 1.473 64.427 63.200 -0.411 0.000 1.010 16 S HN 1.055 nan 8.310 nan 0.000 0.482 17 G N 1.234 109.715 108.800 -0.532 0.000 2.971 17 G HA2 0.423 4.381 3.960 -0.003 0.000 0.235 17 G HA3 0.423 4.381 3.960 -0.003 0.000 0.235 17 G C 0.194 175.042 174.900 -0.087 0.000 1.351 17 G CA -0.729 44.236 45.100 -0.224 0.000 1.039 17 G HN 0.590 nan 8.290 nan 0.000 0.563 18 K N -0.526 119.875 120.400 0.003 0.000 2.432 18 K HA 0.181 4.499 4.320 -0.003 0.000 0.196 18 K C 1.558 178.179 176.600 0.036 0.000 1.038 18 K CA 0.987 57.295 56.287 0.036 0.000 0.986 18 K CB 0.340 32.881 32.500 0.069 0.000 0.782 18 K HN 0.325 nan 8.250 nan 0.000 0.485 19 A N 0.457 123.279 122.820 0.004 0.000 2.263 19 A HA 0.187 4.506 4.320 -0.003 0.000 0.200 19 A C 0.059 177.614 177.584 -0.049 0.000 1.428 19 A CA -0.113 51.917 52.037 -0.012 0.000 1.050 19 A CB 0.672 19.664 19.000 -0.013 0.000 1.226 19 A HN -0.007 nan 8.150 nan 0.000 0.501 20 K N -0.573 119.783 120.400 -0.074 0.000 2.495 20 K HA 0.701 5.019 4.320 -0.003 0.000 0.268 20 K C -1.376 175.186 176.600 -0.064 0.000 1.008 20 K CA -0.587 55.643 56.287 -0.094 0.000 0.882 20 K CB 2.147 34.500 32.500 -0.245 0.000 1.443 20 K HN 0.055 nan 8.250 nan 0.000 0.447 21 S N 0.967 116.660 115.700 -0.013 0.000 2.532 21 S HA 0.495 4.964 4.470 -0.003 0.000 0.299 21 S C -0.908 173.655 174.600 -0.061 0.000 1.105 21 S CA -0.707 57.426 58.200 -0.111 0.000 1.018 21 S CB 0.767 63.874 63.200 -0.156 0.000 1.021 21 S HN 0.325 nan 8.310 nan 0.000 0.483 22 I N 3.494 123.991 120.570 -0.121 0.000 2.312 22 I HA 0.364 4.532 4.170 -0.003 0.000 0.290 22 I C -0.872 175.168 176.117 -0.129 0.000 1.008 22 I CA -0.230 61.074 61.300 0.007 0.000 1.226 22 I CB 0.135 38.197 38.000 0.103 0.000 1.371 22 I HN 0.530 nan 8.210 nan 0.000 0.468 23 Y N 3.754 124.108 120.300 0.091 0.000 2.420 23 Y HA 0.439 4.988 4.550 -0.003 0.000 0.334 23 Y C 0.592 176.524 175.900 0.053 0.000 1.094 23 Y CA -0.778 57.361 58.100 0.065 0.000 1.126 23 Y CB 1.207 39.701 38.460 0.056 0.000 1.217 23 Y HN 0.485 nan 8.280 nan 0.000 0.462 24 E N 2.334 122.646 120.200 0.187 0.000 2.313 24 E HA 0.288 4.637 4.350 -0.003 0.000 0.276 24 E C -0.274 176.383 176.600 0.095 0.000 1.031 24 E CA 0.103 56.571 56.400 0.114 0.000 0.857 24 E CB 0.636 30.382 29.700 0.078 0.000 1.040 24 E HN 0.762 nan 8.360 nan 0.000 0.408 25 I N 2.362 122.970 120.570 0.063 0.000 3.443 25 I HA 0.123 4.291 4.170 -0.003 0.000 0.277 25 I C 0.326 176.456 176.117 0.021 0.000 1.169 25 I CA 0.048 61.368 61.300 0.033 0.000 1.419 25 I CB 0.277 38.289 38.000 0.020 0.000 1.331 25 I HN 0.620 nan 8.210 nan 0.000 0.458 26 D N -1.458 118.956 120.400 0.022 0.000 3.650 26 D HA 0.040 4.679 4.640 -0.003 0.000 0.341 26 D C 0.131 176.441 176.300 0.017 0.000 1.479 26 D CA -0.366 53.643 54.000 0.015 0.000 0.963 26 D CB 0.029 40.832 40.800 0.005 0.000 1.449 26 D HN -0.265 nan 8.370 nan 0.000 0.601 27 D N -0.389 120.018 120.400 0.012 0.000 2.123 27 D HA -0.047 4.591 4.640 -0.003 0.000 0.200 27 D C 0.521 176.829 176.300 0.012 0.000 0.976 27 D CA 1.515 55.522 54.000 0.012 0.000 0.831 27 D CB 0.111 40.916 40.800 0.008 0.000 0.974 27 D HN 0.614 nan 8.370 nan 0.000 0.469 28 D N -0.194 120.211 120.400 0.009 0.000 2.538 28 D HA 0.114 4.752 4.640 -0.003 0.000 0.231 28 D C -0.085 176.220 176.300 0.008 0.000 1.229 28 D CA -0.138 53.867 54.000 0.009 0.000 0.828 28 D CB 0.593 41.396 40.800 0.004 0.000 1.035 28 D HN 0.033 nan 8.370 nan 0.000 0.495 29 K N 0.263 120.670 120.400 0.012 0.000 2.523 29 K HA 0.507 4.825 4.320 -0.003 0.000 0.257 29 K C -0.881 175.737 176.600 0.030 0.000 0.932 29 K CA -0.940 55.352 56.287 0.009 0.000 0.812 29 K CB 3.232 35.727 32.500 -0.008 0.000 1.326 29 K HN -0.008 nan 8.250 nan 0.000 0.433 30 V N -0.926 119.013 119.914 0.041 0.000 3.102 30 V HA 0.677 4.796 4.120 -0.003 0.000 0.312 30 V C -1.412 174.741 176.094 0.099 0.000 1.135 30 V CA -1.168 61.180 62.300 0.081 0.000 1.022 30 V CB 1.840 33.724 31.823 0.103 0.000 1.056 30 V HN 0.646 nan 8.190 nan 0.000 0.436 31 L N 2.402 123.724 121.223 0.164 0.000 2.313 31 L HA 0.713 5.052 4.340 -0.003 0.000 0.283 31 L C -0.701 176.363 176.870 0.323 0.000 1.013 31 L CA -0.195 54.767 54.840 0.203 0.000 0.816 31 L CB 0.988 43.139 42.059 0.153 0.000 1.236 31 L HN 0.677 nan 8.230 nan 0.000 0.419 32 I N 4.566 125.341 120.570 0.342 0.000 2.354 32 I HA 0.366 4.534 4.170 -0.003 0.000 0.292 32 I C -0.155 176.268 176.117 0.509 0.000 0.989 32 I CA -0.395 61.128 61.300 0.373 0.000 1.188 32 I CB 1.570 39.776 38.000 0.343 0.000 1.342 32 I HN 0.632 nan 8.210 nan 0.000 0.457 33 E N 7.106 127.582 120.200 0.459 0.000 2.113 33 E HA 0.320 4.669 4.350 -0.003 0.000 0.273 33 E C -1.377 175.394 176.600 0.285 0.000 0.924 33 E CA -0.605 56.065 56.400 0.450 0.000 0.764 33 E CB 0.826 30.860 29.700 0.557 0.000 1.104 33 E HN 0.423 nan 8.360 nan 0.000 0.406 34 F N 4.892 124.873 119.950 0.051 0.000 2.405 34 F HA 0.294 4.820 4.527 -0.003 0.000 0.358 34 F C 1.113 176.921 175.800 0.014 0.000 1.151 34 F CA -0.730 57.300 58.000 0.050 0.000 1.161 34 F CB 0.615 39.646 39.000 0.052 0.000 1.245 34 F HN 0.284 nan 8.300 nan 0.000 0.545 35 R N 1.457 122.037 120.500 0.133 0.000 2.652 35 R HA 0.096 4.435 4.340 -0.003 0.000 0.271 35 R C 0.144 176.491 176.300 0.078 0.000 1.129 35 R CA -0.659 55.497 56.100 0.093 0.000 1.200 35 R CB 0.484 30.825 30.300 0.069 0.000 1.146 35 R HN 0.469 nan 8.270 nan 0.000 0.581 36 D N 0.304 120.731 120.400 0.045 0.000 2.328 36 D HA 0.028 4.666 4.640 -0.003 0.000 0.226 36 D C -0.451 175.812 176.300 -0.062 0.000 1.066 36 D CA 0.697 54.701 54.000 0.007 0.000 0.861 36 D CB 0.009 40.812 40.800 0.004 0.000 0.912 36 D HN 0.274 nan 8.370 nan 0.000 0.521 37 D N 0.831 121.205 120.400 -0.044 0.000 2.424 37 D HA 0.151 4.790 4.640 -0.003 0.000 0.244 37 D C 0.151 176.345 176.300 -0.177 0.000 1.134 37 D CA 0.258 54.188 54.000 -0.116 0.000 0.881 37 D CB 1.741 42.555 40.800 0.023 0.000 1.191 37 D HN 0.105 nan 8.370 nan 0.000 0.445 38 I N 1.202 121.555 120.570 -0.361 0.000 2.582 38 I HA 0.282 4.450 4.170 -0.003 0.000 0.292 38 I C -0.545 175.405 176.117 -0.280 0.000 1.066 38 I CA -0.208 60.866 61.300 -0.378 0.000 1.053 38 I CB 1.889 39.451 38.000 -0.731 0.000 1.241 38 I HN 0.358 nan 8.210 nan 0.000 0.421 39 T N 3.412 117.976 114.554 0.017 0.000 2.883 39 T HA 0.965 5.314 4.350 -0.003 0.000 0.296 39 T C -0.782 174.115 174.700 0.328 0.000 1.117 39 T CA -0.598 61.646 62.100 0.240 0.000 1.006 39 T CB 2.026 71.004 68.868 0.182 0.000 1.191 39 T HN 0.913 nan 8.240 nan 0.000 0.508 40 A N -0.315 122.675 122.820 0.284 0.000 2.581 40 A HA 1.013 5.332 4.320 -0.003 0.000 0.290 40 A C 0.301 177.939 177.584 0.090 0.000 1.119 40 A CA -0.082 52.056 52.037 0.169 0.000 0.670 40 A CB 0.764 19.830 19.000 0.110 0.000 1.280 40 A HN 2.673 nan 8.150 nan 0.000 0.425 44 A N 0.275 123.132 122.820 0.061 0.000 2.206 44 A HA 0.426 4.745 4.320 -0.003 0.000 0.211 44 A C 1.072 178.695 177.584 0.065 0.000 1.158 44 A CA 0.876 52.942 52.037 0.048 0.000 0.761 44 A CB 0.138 19.151 19.000 0.023 0.000 0.801 44 A HN 0.341 nan 8.150 nan 0.000 0.473 45 K N 0.297 120.755 120.400 0.098 0.000 2.376 45 K HA 0.424 4.743 4.320 -0.003 0.000 0.257 45 K C -1.194 175.585 176.600 0.299 0.000 0.939 45 K CA -0.645 55.709 56.287 0.112 0.000 0.809 45 K CB 0.841 33.313 32.500 -0.046 0.000 1.121 45 K HN 0.418 nan 8.250 nan 0.000 0.425 46 H N 2.026 121.230 119.070 0.223 0.000 3.016 46 H HA 0.502 5.056 4.556 -0.003 0.000 0.362 46 H C -1.830 173.650 175.328 0.254 0.000 1.233 46 H CA -0.378 55.818 56.048 0.248 0.000 1.124 46 H CB 2.512 32.344 29.762 0.117 0.000 1.850 46 H HN 0.835 nan 8.280 nan 0.000 0.549 47 D N 1.126 121.162 120.400 -0.606 0.000 2.798 47 D HA 0.276 4.914 4.640 -0.003 0.000 0.265 47 D C -1.680 174.315 176.300 -0.507 0.000 1.223 47 D CA -0.270 53.547 54.000 -0.305 0.000 0.743 47 D CB 1.841 42.630 40.800 -0.018 0.000 1.276 47 D HN 0.251 nan 8.370 nan 0.000 0.421 48 V N 2.205 121.994 119.914 -0.208 0.000 2.407 48 V HA 0.496 4.614 4.120 -0.003 0.000 0.291 48 V C -0.496 175.526 176.094 -0.119 0.000 1.018 48 V CA -0.624 61.586 62.300 -0.150 0.000 0.842 48 V CB 1.491 33.301 31.823 -0.022 0.000 0.996 48 V HN 0.366 nan 8.190 nan 0.000 0.426 49 K N 3.290 123.599 120.400 -0.152 0.000 2.358 49 K HA 0.511 4.830 4.320 -0.003 0.000 0.260 49 K C -0.559 176.001 176.600 -0.067 0.000 0.956 49 K CA -0.952 55.262 56.287 -0.122 0.000 0.834 49 K CB 2.197 34.577 32.500 -0.199 0.000 1.102 49 K HN 0.548 nan 8.250 nan 0.000 0.431 50 Q N 0.943 120.723 119.800 -0.033 0.000 2.274 50 Q HA 0.110 4.449 4.340 -0.003 0.000 0.280 50 Q C 0.881 176.896 176.000 0.025 0.000 1.047 50 Q CA 1.940 57.743 55.803 -0.000 0.000 0.907 50 Q CB 0.288 29.027 28.738 0.001 0.000 1.171 50 Q HN 0.884 nan 8.270 nan 0.000 0.381 51 G N 3.895 112.737 108.800 0.071 0.000 2.194 51 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.236 51 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.236 51 G C 0.903 175.900 174.900 0.162 0.000 0.987 51 G CA 0.365 45.565 45.100 0.166 0.000 0.635 51 G HN 0.613 nan 8.290 nan 0.000 0.520 52 K N 0.604 121.055 120.400 0.084 0.000 2.001 52 K HA -0.009 4.310 4.320 -0.003 0.000 0.208 52 K C 2.714 179.406 176.600 0.154 0.000 1.048 52 K CA 1.888 58.234 56.287 0.098 0.000 0.932 52 K CB -0.751 31.755 32.500 0.009 0.000 0.715 52 K HN 0.395 nan 8.250 nan 0.000 0.437 53 G N 0.253 109.144 108.800 0.152 0.000 2.422 53 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.218 53 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.218 53 G C 1.423 176.410 174.900 0.145 0.000 1.146 53 G CA 0.907 46.131 45.100 0.207 0.000 0.769 53 G HN 0.427 nan 8.290 nan 0.000 0.547 54 Y N 1.359 121.676 120.300 0.029 0.000 2.114 54 Y HA -0.058 4.490 4.550 -0.002 0.000 0.284 54 Y C 2.485 178.380 175.900 -0.007 0.000 1.143 54 Y CA 1.376 59.486 58.100 0.016 0.000 1.135 54 Y CB -0.609 37.867 38.460 0.027 0.000 0.980 54 Y HN 0.116 nan 8.280 nan 0.000 0.499 55 L N 0.311 121.324 121.223 -0.350 0.000 2.046 55 L HA -0.250 4.088 4.340 -0.003 0.000 0.208 55 L C 2.168 178.859 176.870 -0.297 0.000 1.077 55 L CA 1.565 56.150 54.840 -0.425 0.000 0.747 55 L CB -0.691 41.302 42.059 -0.110 0.000 0.896 55 L HN 0.267 nan 8.230 nan 0.000 0.432 56 N N 0.187 118.807 118.700 -0.132 0.000 2.216 56 N HA -0.094 4.644 4.740 -0.003 0.000 0.183 56 N C 1.869 177.159 175.510 -0.367 0.000 1.017 56 N CA 1.373 54.358 53.050 -0.108 0.000 0.861 56 N CB -0.258 38.339 38.487 0.182 0.000 0.986 56 N HN 0.285 nan 8.380 nan 0.000 0.428 57 A N 0.902 123.317 122.820 -0.675 0.000 1.898 57 A HA -0.070 4.248 4.320 -0.003 0.000 0.216 57 A C 2.207 179.316 177.584 -0.791 0.000 1.181 57 A CA 0.925 52.270 52.037 -1.153 0.000 0.620 57 A CB -0.689 17.865 19.000 -0.742 0.000 0.819 57 A HN 0.226 nan 8.150 nan 0.000 0.442 58 L N 0.125 120.912 121.223 -0.726 0.000 2.017 58 L HA -0.095 4.244 4.340 -0.003 0.000 0.208 58 L C 2.248 178.772 176.870 -0.578 0.000 1.073 58 L CA 1.709 56.047 54.840 -0.835 0.000 0.745 58 L CB -0.384 41.280 42.059 -0.658 0.000 0.894 58 L HN 0.445 nan 8.230 nan 0.000 0.432 59 I N -1.591 118.717 120.570 -0.437 0.000 2.202 59 I HA -0.279 3.889 4.170 -0.003 0.000 0.242 59 I C 2.623 178.531 176.117 -0.348 0.000 1.091 59 I CA 1.463 62.571 61.300 -0.321 0.000 1.368 59 I CB -0.672 37.184 38.000 -0.240 0.000 1.058 59 I HN 0.280 nan 8.210 nan 0.000 0.410 60 S N 0.399 115.885 115.700 -0.357 0.000 2.370 60 S HA -0.187 4.282 4.470 -0.003 0.000 0.226 60 S C 2.243 176.597 174.600 -0.410 0.000 1.033 60 S CA 2.039 60.018 58.200 -0.368 0.000 1.011 60 S CB -0.127 62.995 63.200 -0.130 0.000 0.852 60 S HN 0.395 nan 8.310 nan 0.000 0.457 61 S N 0.957 116.418 115.700 -0.397 0.000 2.368 61 S HA -0.092 4.376 4.470 -0.003 0.000 0.225 61 S C 1.852 176.129 174.600 -0.539 0.000 1.030 61 S CA 1.588 59.478 58.200 -0.516 0.000 0.999 61 S CB -0.369 62.632 63.200 -0.332 0.000 0.844 61 S HN 0.523 nan 8.310 nan 0.000 0.459 62 K N 1.834 121.996 120.400 -0.397 0.000 2.057 62 K HA 0.076 4.394 4.320 -0.003 0.000 0.206 62 K C 1.800 178.215 176.600 -0.307 0.000 1.050 62 K CA 1.226 57.332 56.287 -0.301 0.000 0.935 62 K CB -0.595 31.745 32.500 -0.266 0.000 0.715 62 K HN 0.316 nan 8.250 nan 0.000 0.439 63 L N -0.457 120.544 121.223 -0.371 0.000 2.056 63 L HA -0.093 4.246 4.340 -0.003 0.000 0.207 63 L C 2.150 178.830 176.870 -0.317 0.000 1.078 63 L CA 0.899 55.512 54.840 -0.379 0.000 0.749 63 L CB -0.484 41.315 42.059 -0.433 0.000 0.901 63 L HN 0.087 nan 8.230 nan 0.000 0.433 64 F N 0.854 120.617 119.950 -0.312 0.000 2.134 64 F HA -0.190 4.335 4.527 -0.003 0.000 0.299 64 F C 2.586 178.252 175.800 -0.222 0.000 1.097 64 F CA 1.160 58.997 58.000 -0.271 0.000 1.264 64 F CB -0.621 38.135 39.000 -0.407 0.000 1.001 64 F HN 0.114 nan 8.300 nan 0.000 0.479 65 E N -0.165 119.958 120.200 -0.128 0.000 2.085 65 E HA -0.223 4.126 4.350 -0.003 0.000 0.194 65 E C 2.407 179.000 176.600 -0.012 0.000 0.994 65 E CA 1.153 57.547 56.400 -0.011 0.000 0.801 65 E CB -0.382 29.303 29.700 -0.025 0.000 0.743 65 E HN 0.360 nan 8.360 nan 0.000 0.453 66 A N 1.213 123.985 122.820 -0.079 0.000 1.930 66 A HA -0.138 4.181 4.320 -0.003 0.000 0.217 66 A C 2.200 179.755 177.584 -0.049 0.000 1.175 66 A CA 0.926 52.912 52.037 -0.086 0.000 0.627 66 A CB -0.540 18.364 19.000 -0.160 0.000 0.815 66 A HN 0.112 nan 8.150 nan 0.000 0.443 67 L N -0.644 120.563 121.223 -0.028 0.000 2.017 67 L HA -0.169 4.170 4.340 -0.003 0.000 0.208 67 L C 2.661 179.558 176.870 0.045 0.000 1.073 67 L CA 1.334 56.182 54.840 0.013 0.000 0.745 67 L CB -0.661 41.439 42.059 0.068 0.000 0.894 67 L HN 0.364 nan 8.230 nan 0.000 0.432 68 E N 0.342 120.589 120.200 0.078 0.000 2.118 68 E HA -0.253 4.095 4.350 -0.003 0.000 0.195 68 E C 1.995 178.624 176.600 0.049 0.000 0.992 68 E CA 1.236 57.684 56.400 0.080 0.000 0.804 68 E CB -0.132 29.639 29.700 0.118 0.000 0.741 68 E HN 0.559 nan 8.360 nan 0.000 0.458 69 E N 0.250 120.469 120.200 0.031 0.000 2.204 69 E HA -0.117 4.232 4.350 -0.003 0.000 0.194 69 E C 0.929 177.534 176.600 0.008 0.000 0.989 69 E CA 0.576 56.985 56.400 0.016 0.000 0.824 69 E CB -0.047 29.653 29.700 0.000 0.000 0.756 69 E HN 0.159 nan 8.360 nan 0.000 0.477 70 N N -1.096 117.607 118.700 0.006 0.000 2.268 70 N HA 0.100 4.839 4.740 -0.003 0.000 0.204 70 N C 0.490 176.008 175.510 0.015 0.000 1.124 70 N CA 0.598 53.650 53.050 0.004 0.000 0.838 70 N CB 1.449 39.932 38.487 -0.007 0.000 0.994 70 N HN 0.198 nan 8.380 nan 0.000 0.489 71 G N -0.908 107.905 108.800 0.023 0.000 2.195 71 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.246 71 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.246 71 G C -0.052 174.870 174.900 0.036 0.000 0.984 71 G CA -0.025 45.092 45.100 0.027 0.000 0.633 71 G HN 0.169 nan 8.290 nan 0.000 0.525 72 V N 2.731 122.670 119.914 0.042 0.000 2.508 72 V HA 0.343 4.462 4.120 -0.003 0.000 0.281 72 V C 0.467 176.600 176.094 0.066 0.000 1.041 72 V CA -0.365 61.968 62.300 0.055 0.000 1.016 72 V CB 1.349 33.209 31.823 0.062 0.000 0.984 72 V HN 0.215 nan 8.190 nan 0.000 0.478 73 K N 4.256 124.690 120.400 0.058 0.000 2.312 73 K HA 0.399 4.717 4.320 -0.003 0.000 0.287 73 K C 0.350 176.985 176.600 0.058 0.000 1.062 73 K CA -0.051 56.269 56.287 0.054 0.000 0.934 73 K CB 1.214 33.736 32.500 0.038 0.000 1.027 73 K HN 0.941 nan 8.250 nan 0.000 0.478 74 T N -1.660 112.930 114.554 0.060 0.000 2.883 74 T HA 0.257 4.606 4.350 -0.003 0.000 0.284 74 T C 0.960 175.679 174.700 0.031 0.000 1.041 74 T CA -0.566 61.548 62.100 0.023 0.000 1.007 74 T CB 0.994 69.851 68.868 -0.018 0.000 1.220 74 T HN 0.686 nan 8.240 nan 0.000 0.552 75 H N -0.466 118.457 119.070 -0.244 0.000 2.539 75 H HA 0.156 4.711 4.556 -0.002 0.000 0.269 75 H C 0.078 175.311 175.328 -0.159 0.000 0.980 75 H CA -0.583 55.365 56.048 -0.167 0.000 1.152 75 H CB -1.109 28.573 29.762 -0.135 0.000 1.407 75 H HN 0.620 nan 8.280 nan 0.000 0.564 76 Y N 1.634 121.696 120.300 -0.398 0.000 2.544 76 Y HA 0.112 4.661 4.550 -0.003 0.000 0.330 76 Y C 0.664 176.463 175.900 -0.169 0.000 1.136 76 Y CA -0.215 57.649 58.100 -0.393 0.000 1.417 76 Y CB 0.435 38.719 38.460 -0.294 0.000 1.229 76 Y HN 0.003 nan 8.280 nan 0.000 0.532 77 I N 4.393 124.552 120.570 -0.685 0.000 3.345 77 I HA 0.136 4.305 4.170 -0.003 0.000 0.258 77 I C -0.060 175.541 176.117 -0.861 0.000 1.134 77 I CA 0.740 61.705 61.300 -0.558 0.000 1.457 77 I CB -0.422 37.400 38.000 -0.297 0.000 1.425 77 I HN 0.662 nan 8.210 nan 0.000 0.461 78 K N -0.521 119.375 120.400 -0.840 0.000 2.658 78 K HA 0.280 4.599 4.320 -0.003 0.000 0.293 78 K C -1.672 174.905 176.600 -0.039 0.000 1.026 78 K CA -0.758 55.215 56.287 -0.524 0.000 0.871 78 K CB 1.766 34.143 32.500 -0.204 0.000 1.524 78 K HN -0.142 nan 8.250 nan 0.000 0.400 79 Y N 2.133 122.480 120.300 0.079 0.000 2.341 79 Y HA 0.524 5.073 4.550 -0.002 0.000 0.337 79 Y C -1.063 174.901 175.900 0.107 0.000 1.014 79 Y CA -1.435 56.763 58.100 0.164 0.000 1.111 79 Y CB 1.182 39.766 38.460 0.206 0.000 1.194 79 Y HN 0.513 nan 8.280 nan 0.000 0.462 80 I N 6.258 126.607 120.570 -0.367 0.000 2.437 80 I HA 0.192 4.360 4.170 -0.003 0.000 0.279 80 I C -0.493 175.315 176.117 -0.516 0.000 1.028 80 I CA -0.988 60.108 61.300 -0.340 0.000 1.142 80 I CB 0.740 38.697 38.000 -0.071 0.000 1.266 80 I HN 0.680 nan 8.210 nan 0.000 0.461 81 E N 8.013 127.806 120.200 -0.679 0.000 2.534 81 E HA -0.031 4.317 4.350 -0.003 0.000 0.264 81 E C -1.495 175.079 176.600 -0.044 0.000 0.981 81 E CA -0.549 55.623 56.400 -0.381 0.000 0.948 81 E CB 0.202 29.819 29.700 -0.138 0.000 0.934 81 E HN 0.402 nan 8.360 nan 0.000 0.459 82 P HA -0.001 nan 4.420 nan 0.000 0.232 82 P C 0.321 177.743 177.300 0.204 0.000 1.170 82 P CA 0.718 63.877 63.100 0.099 0.000 0.824 82 P CB 0.554 32.242 31.700 -0.021 0.000 0.896 83 R N -1.021 119.392 120.500 -0.145 0.000 2.642 83 R HA 0.228 4.567 4.340 -0.003 0.000 0.435 83 R C -1.108 175.017 176.300 -0.292 0.000 1.046 83 R CA -0.546 55.455 56.100 -0.166 0.000 1.103 83 R CB -0.824 29.389 30.300 -0.144 0.000 1.425 83 R HN 0.032 nan 8.270 nan 0.000 0.586 84 Y N 0.711 121.101 120.300 0.151 0.000 2.487 84 Y HA 0.640 5.189 4.550 -0.003 0.000 0.337 84 Y C 0.329 176.363 175.900 0.223 0.000 1.076 84 Y CA -1.153 57.058 58.100 0.184 0.000 1.115 84 Y CB 1.950 40.443 38.460 0.055 0.000 1.235 84 Y HN 0.009 nan 8.280 nan 0.000 0.468 85 M N 3.195 123.064 119.600 0.448 0.000 2.324 85 M HA 0.545 5.023 4.480 -0.003 0.000 0.288 85 M C -2.163 174.268 176.300 0.218 0.000 1.097 85 M CA -0.401 55.119 55.300 0.368 0.000 0.928 85 M CB 1.494 34.385 32.600 0.485 0.000 1.648 85 M HN 0.664 nan 8.290 nan 0.000 0.460 86 I N 4.220 124.834 120.570 0.074 0.000 2.304 86 I HA 0.603 4.772 4.170 -0.003 0.000 0.291 86 I C -0.046 175.997 176.117 -0.123 0.000 1.018 86 I CA -0.309 60.980 61.300 -0.019 0.000 1.260 86 I CB 1.291 39.248 38.000 -0.071 0.000 1.390 86 I HN 0.778 nan 8.210 nan 0.000 0.475 87 A N 6.600 129.352 122.820 -0.115 0.000 2.430 87 A HA 0.645 4.964 4.320 -0.003 0.000 0.300 87 A C -0.686 176.835 177.584 -0.105 0.000 1.124 87 A CA -0.904 50.984 52.037 -0.248 0.000 0.766 87 A CB 1.247 19.935 19.000 -0.520 0.000 1.328 87 A HN 0.628 nan 8.150 nan 0.000 0.424 88 K N 1.218 121.573 120.400 -0.075 0.000 2.322 88 K HA 0.165 4.484 4.320 -0.003 0.000 0.283 88 K C -0.128 176.506 176.600 0.057 0.000 1.042 88 K CA -0.122 56.166 56.287 0.002 0.000 0.958 88 K CB 0.826 33.336 32.500 0.018 0.000 0.984 88 K HN 0.598 nan 8.250 nan 0.000 0.473 89 K N 3.059 123.485 120.400 0.044 0.000 2.379 89 K HA 0.102 4.420 4.320 -0.003 0.000 0.284 89 K C -0.376 176.252 176.600 0.046 0.000 1.044 89 K CA -0.385 55.935 56.287 0.055 0.000 0.974 89 K CB 0.457 32.981 32.500 0.039 0.000 0.962 89 K HN 0.467 nan 8.250 nan 0.000 0.474 90 V N 0.493 120.436 119.914 0.048 0.000 3.102 90 V HA 0.467 4.586 4.120 -0.003 0.000 0.312 90 V C -1.008 175.087 176.094 0.002 0.000 1.135 90 V CA -1.031 61.282 62.300 0.022 0.000 1.022 90 V CB 1.771 33.602 31.823 0.013 0.000 1.056 90 V HN 0.874 nan 8.190 nan 0.000 0.436 91 E N 2.234 122.428 120.200 -0.010 0.000 2.055 91 E HA 0.399 4.747 4.350 -0.003 0.000 0.274 91 E C -0.572 176.008 176.600 -0.034 0.000 0.949 91 E CA -0.759 55.627 56.400 -0.023 0.000 0.775 91 E CB 0.949 30.639 29.700 -0.017 0.000 1.097 91 E HN 0.660 nan 8.360 nan 0.000 0.404 92 I N 5.319 125.859 120.570 -0.050 0.000 2.683 92 I HA -0.003 4.165 4.170 -0.003 0.000 0.286 92 I C 0.670 176.755 176.117 -0.052 0.000 1.175 92 I CA 0.209 61.473 61.300 -0.060 0.000 1.429 92 I CB 0.326 38.278 38.000 -0.079 0.000 1.371 92 I HN 0.620 nan 8.210 nan 0.000 0.569 93 I N 8.959 129.498 120.570 -0.051 0.000 2.416 93 I HA 0.102 4.270 4.170 -0.003 0.000 0.288 93 I C -1.453 174.642 176.117 -0.037 0.000 1.051 93 I CA -1.456 59.819 61.300 -0.042 0.000 1.375 93 I CB 0.996 38.959 38.000 -0.061 0.000 1.407 93 I HN 0.352 nan 8.210 nan 0.000 0.516 94 P HA 0.156 nan 4.420 nan 0.000 0.246 94 P C -0.522 176.819 177.300 0.069 0.000 1.675 94 P CA 0.649 63.765 63.100 0.026 0.000 0.908 94 P CB -0.453 31.297 31.700 0.085 0.000 1.890 95 I N 0.101 120.666 120.570 -0.010 0.000 2.533 95 I HA 0.278 4.447 4.170 -0.003 0.000 0.290 95 I C 0.162 176.229 176.117 -0.082 0.000 1.056 95 I CA -0.888 60.391 61.300 -0.036 0.000 1.057 95 I CB 2.926 40.825 38.000 -0.169 0.000 1.240 95 I HN -0.135 nan 8.210 nan 0.000 0.423 96 E N 5.179 125.358 120.200 -0.035 0.000 2.081 96 E HA 0.329 4.677 4.350 -0.003 0.000 0.281 96 E C -0.973 175.609 176.600 -0.030 0.000 0.986 96 E CA -0.550 55.835 56.400 -0.025 0.000 0.796 96 E CB 2.031 31.738 29.700 0.011 0.000 1.085 96 E HN 0.254 nan 8.360 nan 0.000 0.398 97 V N 5.926 125.799 119.914 -0.067 0.000 2.389 97 V HA 0.229 4.347 4.120 -0.003 0.000 0.264 97 V C 0.119 176.215 176.094 0.003 0.000 1.049 97 V CA -0.241 62.042 62.300 -0.029 0.000 0.932 97 V CB 0.091 31.858 31.823 -0.092 0.000 1.011 97 V HN 0.572 nan 8.190 nan 0.000 0.475 98 I N 5.594 126.173 120.570 0.014 0.000 2.362 98 I HA 0.454 4.622 4.170 -0.003 0.000 0.289 98 I C -0.421 175.539 176.117 -0.262 0.000 0.994 98 I CA -0.648 60.566 61.300 -0.143 0.000 1.158 98 I CB 1.870 39.824 38.000 -0.078 0.000 1.315 98 I HN 0.267 nan 8.210 nan 0.000 0.451 99 V N 6.900 126.442 119.914 -0.621 0.000 2.459 99 V HA 0.506 4.625 4.120 -0.003 0.000 0.295 99 V C -0.072 175.715 176.094 -0.512 0.000 1.029 99 V CA -0.682 61.260 62.300 -0.597 0.000 0.874 99 V CB 1.629 32.928 31.823 -0.874 0.000 0.985 99 V HN 0.680 nan 8.190 nan 0.000 0.438 100 R N 3.433 123.737 120.500 -0.325 0.000 2.480 100 R HA 0.495 4.834 4.340 -0.003 0.000 0.306 100 R C 0.087 176.232 176.300 -0.257 0.000 0.958 100 R CA -0.634 55.290 56.100 -0.293 0.000 0.861 100 R CB 1.492 31.611 30.300 -0.302 0.000 1.171 100 R HN 0.599 nan 8.270 nan 0.000 0.445 101 N N 1.548 120.115 118.700 -0.222 0.000 2.454 101 N HA 0.179 4.918 4.740 -0.003 0.000 0.177 101 N C 0.079 175.463 175.510 -0.209 0.000 1.049 101 N CA 0.761 53.704 53.050 -0.179 0.000 0.887 101 N CB 0.809 39.227 38.487 -0.114 0.000 1.095 101 N HN 0.419 nan 8.380 nan 0.000 0.446 102 I N 0.746 121.162 120.570 -0.256 0.000 2.509 102 I HA 0.349 4.517 4.170 -0.003 0.000 0.293 102 I C -0.339 175.626 176.117 -0.255 0.000 1.020 102 I CA -1.019 60.135 61.300 -0.243 0.000 1.088 102 I CB 2.200 40.013 38.000 -0.312 0.000 1.267 102 I HN -0.107 nan 8.210 nan 0.000 0.430 103 A N 4.991 127.691 122.820 -0.199 0.000 2.492 103 A HA 0.711 5.029 4.320 -0.003 0.000 0.254 103 A C 0.018 177.565 177.584 -0.062 0.000 1.091 103 A CA 0.367 52.284 52.037 -0.199 0.000 0.768 103 A CB -0.034 18.880 19.000 -0.143 0.000 1.028 103 A HN 0.944 nan 8.150 nan 0.000 0.498 104 A N 1.826 124.607 122.820 -0.064 0.000 2.540 104 A HA 0.853 5.172 4.320 -0.003 0.000 0.291 104 A C 0.653 178.249 177.584 0.019 0.000 1.083 104 A CA 0.259 52.315 52.037 0.031 0.000 0.650 104 A CB -0.223 18.796 19.000 0.032 0.000 1.292 104 A HN 2.785 nan 8.150 nan 0.000 0.435 105 G N 0.355 109.190 108.800 0.059 0.000 2.596 105 G HA2 -0.137 3.822 3.960 -0.003 0.000 0.295 105 G HA3 -0.137 3.822 3.960 -0.003 0.000 0.295 105 G C 1.543 176.467 174.900 0.040 0.000 1.240 105 G CA 2.003 47.129 45.100 0.044 0.000 0.985 105 G HN 2.444 nan 8.290 nan 0.000 0.555 106 S N -0.340 115.379 115.700 0.031 0.000 2.399 106 S HA -0.012 4.456 4.470 -0.003 0.000 0.231 106 S C 2.478 177.114 174.600 0.061 0.000 1.022 106 S CA 2.127 60.346 58.200 0.031 0.000 0.983 106 S CB -0.200 63.017 63.200 0.028 0.000 0.803 106 S HN 1.445 nan 8.310 nan 0.000 0.480 107 L N 1.630 122.904 121.223 0.084 0.000 2.013 107 L HA -0.081 4.258 4.340 -0.003 0.000 0.212 107 L C 2.579 179.619 176.870 0.284 0.000 1.073 107 L CA 1.793 56.744 54.840 0.186 0.000 0.753 107 L CB -1.044 40.986 42.059 -0.049 0.000 0.890 107 L HN 0.488 nan 8.230 nan 0.000 0.432 108 C N -0.967 118.437 119.300 0.172 0.000 2.432 108 C HA -0.071 4.388 4.460 -0.003 0.000 0.280 108 C C 2.872 177.937 174.990 0.126 0.000 1.353 108 C CA 0.819 59.955 59.018 0.196 0.000 1.766 108 C CB -1.138 26.685 27.740 0.138 0.000 1.924 108 C HN 0.539 nan 8.230 nan 0.000 0.509 109 R N 0.730 121.271 120.500 0.068 0.000 2.093 109 R HA -0.002 4.336 4.340 -0.003 0.000 0.224 109 R C 2.191 178.457 176.300 -0.056 0.000 1.101 109 R CA 1.058 57.164 56.100 0.011 0.000 0.979 109 R CB -0.074 30.226 30.300 0.000 0.000 0.877 109 R HN 0.492 nan 8.270 nan 0.000 0.441 110 R N -1.524 118.891 120.500 -0.141 0.000 2.223 110 R HA 0.095 4.433 4.340 -0.003 0.000 0.198 110 R C -0.203 175.735 176.300 -0.604 0.000 0.984 110 R CA 0.519 56.358 56.100 -0.436 0.000 1.018 110 R CB 0.426 30.313 30.300 -0.688 0.000 0.945 110 R HN 0.107 nan 8.270 nan 0.000 0.479 111 Y N -0.363 120.006 120.300 0.115 0.000 2.581 111 Y HA 0.315 4.864 4.550 -0.002 0.000 0.345 111 Y C -2.171 173.739 175.900 0.017 0.000 1.036 111 Y CA -3.297 54.845 58.100 0.070 0.000 1.042 111 Y CB 1.100 39.651 38.460 0.152 0.000 1.289 111 Y HN -0.191 nan 8.280 nan 0.000 0.471 112 P HA 0.115 nan 4.420 nan 0.000 0.235 112 P C -1.104 176.091 177.300 -0.175 0.000 1.765 112 P CA 0.537 63.599 63.100 -0.063 0.000 1.034 112 P CB -0.791 30.853 31.700 -0.093 0.000 1.984 113 F N 0.342 120.336 119.950 0.074 0.000 2.443 113 F HA 0.320 4.845 4.527 -0.003 0.000 0.335 113 F C 1.177 177.000 175.800 0.039 0.000 1.104 113 F CA -1.073 56.954 58.000 0.044 0.000 1.013 113 F CB 1.670 40.695 39.000 0.041 0.000 1.136 113 F HN 0.053 nan 8.300 nan 0.000 0.470 114 E N 3.097 123.434 120.200 0.229 0.000 2.316 114 E HA 0.072 4.421 4.350 -0.003 0.000 0.275 114 E C -0.455 176.236 176.600 0.151 0.000 1.029 114 E CA -0.417 56.070 56.400 0.145 0.000 0.871 114 E CB 0.598 30.360 29.700 0.103 0.000 1.022 114 E HN 0.583 nan 8.360 nan 0.000 0.418 115 E N 2.152 122.429 120.200 0.130 0.000 2.452 115 E HA 0.034 4.383 4.350 -0.003 0.000 0.261 115 E C 0.719 177.422 176.600 0.172 0.000 0.987 115 E CA 0.968 57.456 56.400 0.146 0.000 0.926 115 E CB 0.621 30.396 29.700 0.125 0.000 0.934 115 E HN 0.934 nan 8.360 nan 0.000 0.452 116 G N 3.271 112.227 108.800 0.260 0.000 2.205 116 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.261 116 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.261 116 G C 0.387 175.398 174.900 0.185 0.000 0.980 116 G CA 0.572 45.878 45.100 0.344 0.000 0.632 116 G HN 0.484 nan 8.290 nan 0.000 0.533 117 K N 1.360 121.830 120.400 0.116 0.000 2.350 117 K HA 0.302 4.620 4.320 -0.003 0.000 0.279 117 K C 0.310 176.923 176.600 0.021 0.000 1.027 117 K CA -0.309 56.024 56.287 0.077 0.000 0.969 117 K CB 0.400 32.957 32.500 0.095 0.000 0.954 117 K HN 0.366 nan 8.250 nan 0.000 0.474 118 E N 4.849 125.057 120.200 0.014 0.000 2.324 118 E HA 0.045 4.393 4.350 -0.003 0.000 0.271 118 E C -0.513 176.057 176.600 -0.050 0.000 1.028 118 E CA -0.315 56.069 56.400 -0.026 0.000 0.890 118 E CB 0.566 30.265 29.700 -0.003 0.000 1.004 118 E HN 0.462 nan 8.360 nan 0.000 0.431 119 L N 6.869 128.016 121.223 -0.125 0.000 2.417 119 L HA 0.163 4.501 4.340 -0.003 0.000 0.268 119 L C -1.014 175.768 176.870 -0.147 0.000 1.158 119 L CA -1.471 53.252 54.840 -0.194 0.000 0.819 119 L CB 0.606 42.442 42.059 -0.372 0.000 1.112 119 L HN 0.618 nan 8.230 nan 0.000 0.458 120 P HA -0.140 nan 4.420 nan 0.000 0.221 120 P C -0.381 176.995 177.300 0.126 0.000 1.145 120 P CA 1.377 64.493 63.100 0.027 0.000 0.795 120 P CB 0.012 31.789 31.700 0.128 0.000 0.775 121 F N -4.116 115.819 119.950 -0.026 0.000 2.719 121 F HA 0.665 5.192 4.527 0.000 0.000 0.309 121 F C -3.404 172.361 175.800 -0.059 0.000 1.138 121 F CA -3.378 54.602 58.000 -0.033 0.000 0.943 121 F CB -0.276 38.708 39.000 -0.028 0.000 1.304 121 F HN -0.439 nan 8.300 nan 0.000 0.445 122 P HA 0.263 nan 4.420 nan 0.000 0.264 122 P C -0.383 176.926 177.300 0.014 0.000 1.229 122 P CA 0.462 63.562 63.100 0.000 0.000 0.780 122 P CB 0.323 32.063 31.700 0.066 0.000 0.808 123 I N 3.563 123.990 120.570 -0.238 0.000 2.441 123 I HA 0.119 4.288 4.170 -0.003 0.000 0.287 123 I C 0.208 176.256 176.117 -0.115 0.000 1.049 123 I CA -0.352 60.835 61.300 -0.189 0.000 1.381 123 I CB 0.946 38.731 38.000 -0.359 0.000 1.409 123 I HN 0.019 nan 8.210 nan 0.000 0.523 124 V N 6.796 126.680 119.914 -0.050 0.000 2.417 124 V HA 0.349 4.468 4.120 -0.003 0.000 0.291 124 V C -0.211 175.819 176.094 -0.106 0.000 1.024 124 V CA -0.528 61.731 62.300 -0.068 0.000 0.861 124 V CB 1.479 33.273 31.823 -0.048 0.000 0.985 124 V HN 0.715 nan 8.190 nan 0.000 0.436 125 Q N 3.766 123.556 119.800 -0.017 0.000 2.337 125 Q HA 0.549 4.888 4.340 -0.003 0.000 0.270 125 Q C -2.014 174.168 176.000 0.303 0.000 1.043 125 Q CA -0.656 55.166 55.803 0.033 0.000 0.794 125 Q CB 1.849 30.601 28.738 0.023 0.000 1.281 125 Q HN 0.560 nan 8.270 nan 0.000 0.446 126 F N 2.522 122.477 119.950 0.007 0.000 2.388 126 F HA 0.383 4.908 4.527 -0.003 0.000 0.358 126 F C -0.278 175.550 175.800 0.046 0.000 1.122 126 F CA -1.121 56.892 58.000 0.022 0.000 1.056 126 F CB 1.395 40.408 39.000 0.021 0.000 1.155 126 F HN 0.446 nan 8.300 nan 0.000 0.461 127 D N 2.040 122.573 120.400 0.220 0.000 2.168 127 D HA 0.102 4.741 4.640 -0.003 0.000 0.246 127 D C -0.714 175.700 176.300 0.189 0.000 1.050 127 D CA -0.225 53.878 54.000 0.171 0.000 0.857 127 D CB 1.302 42.169 40.800 0.112 0.000 1.169 127 D HN 0.295 nan 8.370 nan 0.000 0.453 128 Y N 1.974 122.303 120.300 0.049 0.000 2.402 128 Y HA 0.115 4.663 4.550 -0.002 0.000 0.333 128 Y C 0.363 176.278 175.900 0.025 0.000 1.076 128 Y CA -0.367 57.746 58.100 0.023 0.000 1.299 128 Y CB 0.537 39.004 38.460 0.011 0.000 1.197 128 Y HN 0.163 nan 8.280 nan 0.000 0.517 129 K N 6.739 127.056 120.400 -0.138 0.000 2.183 129 K HA 0.144 4.462 4.320 -0.003 0.000 0.272 129 K C -0.884 175.406 176.600 -0.517 0.000 1.113 129 K CA -0.047 56.100 56.287 -0.233 0.000 0.949 129 K CB -0.332 32.101 32.500 -0.112 0.000 1.365 129 K HN 0.749 nan 8.250 nan 0.000 0.420 130 N N 3.641 122.034 118.700 -0.513 0.000 2.655 130 N HA -0.020 4.718 4.740 -0.003 0.000 0.277 130 N C -0.397 175.021 175.510 -0.152 0.000 1.177 130 N CA -0.211 52.564 53.050 -0.458 0.000 0.882 130 N CB 1.615 39.559 38.487 -0.907 0.000 1.481 130 N HN 0.508 nan 8.380 nan 0.000 0.547 131 D N 2.069 122.420 120.400 -0.082 0.000 2.097 131 D HA -0.175 4.464 4.640 -0.003 0.000 0.195 131 D C 1.440 177.725 176.300 -0.025 0.000 0.989 131 D CA 1.471 55.451 54.000 -0.034 0.000 0.827 131 D CB 0.355 41.144 40.800 -0.020 0.000 0.966 131 D HN 0.748 nan 8.370 nan 0.000 0.456 132 E N -1.292 118.891 120.200 -0.028 0.000 2.114 132 E HA -0.248 4.101 4.350 -0.003 0.000 0.199 132 E C 1.059 177.525 176.600 -0.224 0.000 1.008 132 E CA 1.093 57.423 56.400 -0.117 0.000 0.810 132 E CB -0.171 29.460 29.700 -0.114 0.000 0.739 132 E HN 0.501 nan 8.360 nan 0.000 0.456 133 Y N -0.893 119.402 120.300 -0.009 0.000 2.468 133 Y HA 0.265 4.814 4.550 -0.002 0.000 0.268 133 Y C 1.200 177.112 175.900 0.019 0.000 1.177 133 Y CA 0.339 58.456 58.100 0.028 0.000 1.265 133 Y CB 1.114 39.631 38.460 0.095 0.000 1.103 133 Y HN 0.213 nan 8.280 nan 0.000 0.522 134 G N 0.702 109.550 108.800 0.080 0.000 2.221 134 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.265 134 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.265 134 G C -0.335 174.602 174.900 0.063 0.000 1.041 134 G CA 0.176 45.309 45.100 0.054 0.000 0.807 134 G HN 0.475 nan 8.290 nan 0.000 0.502 135 D N -1.032 119.395 120.400 0.044 0.000 2.803 135 D HA -0.137 4.502 4.640 -0.003 0.000 0.233 135 D C -1.308 175.053 176.300 0.103 0.000 1.182 135 D CA 1.461 55.482 54.000 0.035 0.000 0.726 135 D CB -0.745 40.065 40.800 0.017 0.000 0.987 135 D HN 0.620 nan 8.370 nan 0.000 0.412 136 P HA 0.049 nan 4.420 nan 0.000 0.275 136 P C 0.519 177.916 177.300 0.162 0.000 1.228 136 P CA -0.550 62.645 63.100 0.158 0.000 0.786 136 P CB 0.881 32.690 31.700 0.180 0.000 0.927 137 M N 2.963 122.641 119.600 0.130 0.000 2.248 137 M HA 0.169 4.647 4.480 -0.003 0.000 0.337 137 M C -0.886 175.488 176.300 0.123 0.000 1.121 137 M CA 0.383 55.764 55.300 0.134 0.000 1.155 137 M CB -0.005 32.673 32.600 0.129 0.000 1.514 137 M HN 0.256 nan 8.290 nan 0.000 0.452 138 L N 3.329 124.630 121.223 0.130 0.000 2.286 138 L HA 0.581 4.920 4.340 -0.003 0.000 0.265 138 L C -0.385 176.522 176.870 0.063 0.000 1.012 138 L CA -0.831 54.064 54.840 0.091 0.000 0.818 138 L CB 2.163 44.289 42.059 0.111 0.000 1.337 138 L HN 0.837 nan 8.230 nan 0.000 0.438 139 N N -1.520 117.197 118.700 0.027 0.000 2.453 139 N HA 0.242 4.981 4.740 -0.003 0.000 0.290 139 N C 0.207 175.716 175.510 -0.002 0.000 1.250 139 N CA -0.797 52.249 53.050 -0.007 0.000 0.815 139 N CB 2.013 40.493 38.487 -0.011 0.000 1.381 139 N HN 0.706 nan 8.380 nan 0.000 0.510 140 E N 0.158 120.343 120.200 -0.026 0.000 2.058 140 E HA -0.269 4.080 4.350 -0.003 0.000 0.194 140 E C 0.453 177.053 176.600 -0.000 0.000 0.997 140 E CA 1.881 58.281 56.400 -0.001 0.000 0.801 140 E CB -0.056 29.630 29.700 -0.024 0.000 0.746 140 E HN 0.557 nan 8.360 nan 0.000 0.450 141 D N 0.428 120.820 120.400 -0.014 0.000 2.123 141 D HA -0.178 4.461 4.640 -0.003 0.000 0.196 141 D C 1.971 178.253 176.300 -0.029 0.000 0.992 141 D CA 0.901 54.890 54.000 -0.019 0.000 0.833 141 D CB -0.155 40.633 40.800 -0.019 0.000 0.954 141 D HN 0.260 nan 8.370 nan 0.000 0.455 142 I N 1.232 121.782 120.570 -0.034 0.000 2.142 142 I HA -0.212 3.957 4.170 -0.003 0.000 0.240 142 I C 2.531 178.594 176.117 -0.089 0.000 1.078 142 I CA 0.825 62.087 61.300 -0.063 0.000 1.343 142 I CB -1.448 36.515 38.000 -0.062 0.000 1.046 142 I HN -0.106 nan 8.210 nan 0.000 0.405 143 A N 0.836 123.623 122.820 -0.054 0.000 1.883 143 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 143 A C 2.557 180.108 177.584 -0.055 0.000 1.186 143 A CA 2.257 54.260 52.037 -0.056 0.000 0.624 143 A CB -1.045 17.983 19.000 0.046 0.000 0.822 143 A HN 0.264 nan 8.150 nan 0.000 0.444 144 V N -0.221 119.677 119.914 -0.027 0.000 2.295 144 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 144 V C 3.051 179.119 176.094 -0.043 0.000 1.049 144 V CA 1.922 64.207 62.300 -0.025 0.000 1.024 144 V CB -1.380 30.436 31.823 -0.011 0.000 0.648 144 V HN 0.621 nan 8.190 nan 0.000 0.447 145 A N -0.421 122.368 122.820 -0.052 0.000 1.978 145 A HA -0.162 4.156 4.320 -0.003 0.000 0.220 145 A C 2.181 179.718 177.584 -0.079 0.000 1.170 145 A CA 1.738 53.740 52.037 -0.058 0.000 0.636 145 A CB -0.565 18.400 19.000 -0.058 0.000 0.810 145 A HN 0.527 nan 8.150 nan 0.000 0.448 146 L N -1.470 119.683 121.223 -0.118 0.000 2.478 146 L HA 0.104 4.443 4.340 -0.003 0.000 0.223 146 L C 1.711 178.515 176.870 -0.109 0.000 1.140 146 L CA 0.598 55.343 54.840 -0.158 0.000 0.842 146 L CB -0.234 41.646 42.059 -0.298 0.000 0.953 146 L HN 0.611 nan 8.230 nan 0.000 0.452 147 G N -0.249 108.506 108.800 -0.076 0.000 2.147 147 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.244 147 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.244 147 G C 0.774 175.649 174.900 -0.040 0.000 1.005 147 G CA 0.358 45.430 45.100 -0.046 0.000 0.713 147 G HN 0.318 nan 8.290 nan 0.000 0.515 148 L N -0.933 120.256 121.223 -0.056 0.000 2.156 148 L HA 0.430 4.768 4.340 -0.003 0.000 0.208 148 L C 1.526 178.386 176.870 -0.017 0.000 1.095 148 L CA 1.522 56.342 54.840 -0.034 0.000 0.770 148 L CB -0.410 41.618 42.059 -0.051 0.000 0.914 148 L HN 0.956 nan 8.230 nan 0.000 0.439 149 A N -1.090 121.722 122.820 -0.014 0.000 2.567 149 A HA 0.485 4.804 4.320 -0.003 0.000 0.291 149 A C -0.294 177.293 177.584 0.005 0.000 1.048 149 A CA -0.277 51.758 52.037 -0.003 0.000 0.661 149 A CB 0.375 19.373 19.000 -0.003 0.000 1.288 149 A HN 0.047 nan 8.150 nan 0.000 0.424 150 T N -1.091 113.469 114.554 0.009 0.000 2.849 150 T HA 0.439 4.787 4.350 -0.003 0.000 0.284 150 T C 1.113 175.828 174.700 0.025 0.000 1.004 150 T CA 0.009 62.116 62.100 0.012 0.000 1.021 150 T CB 0.729 69.602 68.868 0.009 0.000 1.013 150 T HN 0.670 nan 8.240 nan 0.000 0.527 151 R N 0.335 120.848 120.500 0.021 0.000 2.081 151 R HA -0.086 4.253 4.340 -0.003 0.000 0.235 151 R C 2.598 178.919 176.300 0.036 0.000 1.131 151 R CA 1.744 57.862 56.100 0.029 0.000 0.960 151 R CB -0.258 30.051 30.300 0.015 0.000 0.856 151 R HN 0.778 nan 8.270 nan 0.000 0.436 152 E N 0.489 120.705 120.200 0.026 0.000 2.085 152 E HA -0.215 4.134 4.350 -0.003 0.000 0.194 152 E C 1.881 178.503 176.600 0.037 0.000 0.994 152 E CA 1.272 57.688 56.400 0.026 0.000 0.801 152 E CB 0.065 29.776 29.700 0.018 0.000 0.743 152 E HN 0.441 nan 8.360 nan 0.000 0.453 153 E N 0.569 120.791 120.200 0.036 0.000 2.047 153 E HA -0.159 4.190 4.350 -0.003 0.000 0.191 153 E C 2.312 178.952 176.600 0.067 0.000 0.987 153 E CA 0.675 57.098 56.400 0.037 0.000 0.799 153 E CB -0.091 29.621 29.700 0.020 0.000 0.752 153 E HN 0.218 nan 8.360 nan 0.000 0.449 154 L N 1.422 122.704 121.223 0.098 0.000 2.043 154 L HA -0.236 4.103 4.340 -0.003 0.000 0.212 154 L C 2.193 179.212 176.870 0.248 0.000 1.075 154 L CA 0.931 55.899 54.840 0.215 0.000 0.752 154 L CB -0.536 41.667 42.059 0.240 0.000 0.891 154 L HN 0.180 nan 8.230 nan 0.000 0.432 155 N N 0.057 118.838 118.700 0.135 0.000 2.216 155 N HA -0.175 4.564 4.740 -0.003 0.000 0.183 155 N C 1.847 177.417 175.510 0.101 0.000 1.017 155 N CA 0.962 54.072 53.050 0.100 0.000 0.861 155 N CB -0.080 38.435 38.487 0.048 0.000 0.986 155 N HN 0.179 nan 8.380 nan 0.000 0.428 156 K N 1.705 122.155 120.400 0.083 0.000 2.097 156 K HA 0.007 4.326 4.320 -0.003 0.000 0.206 156 K C 1.787 178.440 176.600 0.088 0.000 1.049 156 K CA 0.740 57.068 56.287 0.068 0.000 0.933 156 K CB -0.311 32.217 32.500 0.047 0.000 0.717 156 K HN 0.004 nan 8.250 nan 0.000 0.442 157 I N 1.292 121.926 120.570 0.106 0.000 2.226 157 I HA -0.244 3.924 4.170 -0.003 0.000 0.245 157 I C 2.294 178.529 176.117 0.197 0.000 1.100 157 I CA 1.485 62.844 61.300 0.097 0.000 1.374 157 I CB -1.065 36.932 38.000 -0.005 0.000 1.057 157 I HN 0.341 nan 8.210 nan 0.000 0.413 158 K N 1.176 121.764 120.400 0.313 0.000 2.057 158 K HA -0.195 4.123 4.320 -0.003 0.000 0.207 158 K C 1.980 178.674 176.600 0.156 0.000 1.049 158 K CA 1.477 57.934 56.287 0.283 0.000 0.931 158 K CB 0.044 32.643 32.500 0.165 0.000 0.714 158 K HN 0.325 nan 8.250 nan 0.000 0.440 159 E N 0.440 120.709 120.200 0.115 0.000 2.077 159 E HA -0.188 4.161 4.350 -0.003 0.000 0.193 159 E C 2.056 178.712 176.600 0.093 0.000 0.989 159 E CA 1.495 57.944 56.400 0.083 0.000 0.800 159 E CB -0.114 29.623 29.700 0.061 0.000 0.746 159 E HN 0.352 nan 8.360 nan 0.000 0.452 160 I N 1.170 121.799 120.570 0.099 0.000 2.179 160 I HA -0.286 3.883 4.170 -0.003 0.000 0.242 160 I C 2.587 178.785 176.117 0.135 0.000 1.088 160 I CA 0.957 62.316 61.300 0.098 0.000 1.357 160 I CB -0.375 37.675 38.000 0.084 0.000 1.051 160 I HN 0.088 nan 8.210 nan 0.000 0.409 161 A N 1.145 124.066 122.820 0.169 0.000 1.873 161 A HA -0.204 4.115 4.320 -0.003 0.000 0.218 161 A C 2.305 180.042 177.584 0.254 0.000 1.193 161 A CA 1.658 53.839 52.037 0.240 0.000 0.629 161 A CB -1.024 18.108 19.000 0.219 0.000 0.826 161 A HN 0.403 nan 8.150 nan 0.000 0.447 162 L N -1.011 120.315 121.223 0.171 0.000 2.131 162 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 162 L C 2.594 179.544 176.870 0.133 0.000 1.092 162 L CA 1.765 56.693 54.840 0.145 0.000 0.759 162 L CB -0.388 41.730 42.059 0.098 0.000 0.903 162 L HN 0.410 nan 8.230 nan 0.000 0.435 163 K N 0.391 120.858 120.400 0.111 0.000 2.057 163 K HA -0.103 4.215 4.320 -0.003 0.000 0.206 163 K C 1.856 178.499 176.600 0.071 0.000 1.050 163 K CA 1.367 57.700 56.287 0.077 0.000 0.935 163 K CB -0.464 32.073 32.500 0.062 0.000 0.715 163 K HN -0.002 nan 8.250 nan 0.000 0.439 164 V N 1.700 121.669 119.914 0.092 0.000 2.332 164 V HA -0.281 3.837 4.120 -0.003 0.000 0.248 164 V C 2.261 178.350 176.094 -0.008 0.000 1.055 164 V CA 2.225 64.535 62.300 0.018 0.000 1.038 164 V CB -0.883 30.957 31.823 0.027 0.000 0.651 164 V HN 0.528 nan 8.190 nan 0.000 0.450 165 N N 0.178 119.001 118.700 0.206 0.000 2.084 165 N HA -0.192 4.546 4.740 -0.003 0.000 0.190 165 N C 1.815 177.399 175.510 0.124 0.000 1.030 165 N CA 1.624 54.846 53.050 0.286 0.000 0.849 165 N CB -0.174 38.539 38.487 0.377 0.000 1.012 165 N HN 0.401 nan 8.380 nan 0.000 0.423 166 E N -0.066 120.188 120.200 0.090 0.000 2.110 166 E HA -0.105 4.244 4.350 -0.003 0.000 0.193 166 E C 2.133 178.742 176.600 0.015 0.000 0.988 166 E CA 0.726 57.157 56.400 0.051 0.000 0.804 166 E CB -0.515 29.211 29.700 0.044 0.000 0.745 166 E HN 0.270 nan 8.360 nan 0.000 0.458 167 V N 1.477 121.386 119.914 -0.008 0.000 2.270 167 V HA -0.212 3.907 4.120 -0.003 0.000 0.245 167 V C 2.558 178.600 176.094 -0.086 0.000 1.043 167 V CA 1.325 63.596 62.300 -0.049 0.000 1.014 167 V CB -0.547 31.239 31.823 -0.061 0.000 0.645 167 V HN 0.180 nan 8.190 nan 0.000 0.447 168 L N -0.266 120.896 121.223 -0.103 0.000 2.046 168 L HA -0.199 4.140 4.340 -0.003 0.000 0.208 168 L C 2.597 179.491 176.870 0.040 0.000 1.077 168 L CA 1.835 56.610 54.840 -0.107 0.000 0.747 168 L CB -0.662 41.308 42.059 -0.148 0.000 0.896 168 L HN 0.314 nan 8.230 nan 0.000 0.432 169 K N 0.836 121.278 120.400 0.071 0.000 2.032 169 K HA -0.261 4.058 4.320 -0.003 0.000 0.209 169 K C 2.259 178.899 176.600 0.068 0.000 1.048 169 K CA 1.716 58.066 56.287 0.105 0.000 0.927 169 K CB -0.003 32.546 32.500 0.082 0.000 0.712 169 K HN 0.100 nan 8.250 nan 0.000 0.441 170 K N 0.505 120.915 120.400 0.018 0.000 2.057 170 K HA -0.176 4.142 4.320 -0.003 0.000 0.207 170 K C 2.172 178.751 176.600 -0.036 0.000 1.049 170 K CA 1.190 57.474 56.287 -0.004 0.000 0.931 170 K CB -0.163 32.327 32.500 -0.017 0.000 0.714 170 K HN 0.090 nan 8.250 nan 0.000 0.440 171 L N 0.733 121.894 121.223 -0.102 0.000 1.976 171 L HA -0.118 4.221 4.340 -0.003 0.000 0.209 171 L C 1.948 178.695 176.870 -0.204 0.000 1.071 171 L CA 1.804 56.516 54.840 -0.212 0.000 0.746 171 L CB -0.850 40.979 42.059 -0.383 0.000 0.890 171 L HN 0.142 nan 8.230 nan 0.000 0.432 172 F N 0.376 120.285 119.950 -0.068 0.000 2.134 172 F HA -0.202 4.323 4.527 -0.003 0.000 0.299 172 F C 2.442 178.221 175.800 -0.035 0.000 1.097 172 F CA 1.792 59.756 58.000 -0.059 0.000 1.264 172 F CB -0.970 37.988 39.000 -0.070 0.000 1.001 172 F HN 0.326 nan 8.300 nan 0.000 0.479 173 D N 0.102 120.590 120.400 0.147 0.000 2.149 173 D HA -0.188 4.451 4.640 -0.003 0.000 0.198 173 D C 1.810 178.142 176.300 0.052 0.000 0.990 173 D CA 1.470 55.521 54.000 0.085 0.000 0.839 173 D CB -0.134 40.701 40.800 0.057 0.000 0.948 173 D HN 0.375 nan 8.370 nan 0.000 0.460 174 E N -0.770 119.443 120.200 0.023 0.000 2.274 174 E HA -0.074 4.274 4.350 -0.003 0.000 0.194 174 E C 0.988 177.594 176.600 0.009 0.000 0.996 174 E CA 0.580 56.982 56.400 0.003 0.000 0.840 174 E CB 0.197 29.882 29.700 -0.025 0.000 0.772 174 E HN 0.148 nan 8.360 nan 0.000 0.491 175 K N -0.123 120.293 120.400 0.026 0.000 2.493 175 K HA 0.145 4.463 4.320 -0.003 0.000 0.207 175 K C 0.654 177.297 176.600 0.071 0.000 1.033 175 K CA 0.330 56.640 56.287 0.040 0.000 1.161 175 K CB 0.735 33.257 32.500 0.038 0.000 0.873 175 K HN 0.211 nan 8.250 nan 0.000 0.491 176 G N 1.730 110.570 108.800 0.067 0.000 2.198 176 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.260 176 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.260 176 G C 0.039 174.991 174.900 0.086 0.000 1.025 176 G CA 0.161 45.302 45.100 0.068 0.000 0.769 176 G HN 0.356 nan 8.290 nan 0.000 0.507 177 I N 0.002 120.642 120.570 0.116 0.000 2.474 177 I HA 0.509 4.677 4.170 -0.003 0.000 0.294 177 I C 0.379 176.538 176.117 0.070 0.000 1.005 177 I CA -1.264 60.094 61.300 0.097 0.000 1.113 177 I CB 1.913 39.984 38.000 0.118 0.000 1.289 177 I HN -0.066 nan 8.210 nan 0.000 0.436 178 I N 6.139 126.721 120.570 0.020 0.000 2.304 178 I HA 0.180 4.348 4.170 -0.003 0.000 0.291 178 I C -0.429 175.585 176.117 -0.172 0.000 1.018 178 I CA -0.656 60.628 61.300 -0.028 0.000 1.260 178 I CB 1.342 39.352 38.000 0.018 0.000 1.390 178 I HN 0.322 nan 8.210 nan 0.000 0.475 179 L N 8.668 129.805 121.223 -0.143 0.000 2.363 179 L HA 0.190 4.529 4.340 -0.003 0.000 0.286 179 L C 0.692 177.419 176.870 -0.238 0.000 1.106 179 L CA 0.494 55.215 54.840 -0.199 0.000 0.859 179 L CB 0.921 42.966 42.059 -0.023 0.000 1.223 179 L HN 0.483 nan 8.230 nan 0.000 0.446 180 V N 3.245 122.901 119.914 -0.430 0.000 2.307 180 V HA -0.034 4.084 4.120 -0.003 0.000 0.245 180 V C 0.444 176.337 176.094 -0.334 0.000 1.045 180 V CA 1.782 63.754 62.300 -0.548 0.000 1.024 180 V CB -0.792 30.435 31.823 -0.993 0.000 0.651 180 V HN 1.000 nan 8.190 nan 0.000 0.449 181 D N -1.877 118.379 120.400 -0.240 0.000 2.725 181 D HA 0.465 5.104 4.640 -0.003 0.000 0.292 181 D C -0.905 175.380 176.300 -0.025 0.000 1.288 181 D CA -0.656 53.234 54.000 -0.183 0.000 0.784 181 D CB 1.237 41.897 40.800 -0.234 0.000 1.308 181 D HN 0.158 nan 8.370 nan 0.000 0.429 182 F N -2.753 117.135 119.950 -0.103 0.000 2.719 182 F HA 0.675 5.200 4.527 -0.003 0.000 0.309 182 F C -1.748 174.028 175.800 -0.041 0.000 1.138 182 F CA -1.025 56.927 58.000 -0.080 0.000 0.943 182 F CB 1.840 40.794 39.000 -0.077 0.000 1.304 182 F HN 0.484 nan 8.300 nan 0.000 0.445 183 K N 3.692 124.219 120.400 0.211 0.000 2.376 183 K HA 0.732 5.051 4.320 -0.003 0.000 0.257 183 K C -1.403 175.326 176.600 0.214 0.000 0.939 183 K CA -0.640 55.721 56.287 0.123 0.000 0.809 183 K CB 1.787 34.321 32.500 0.056 0.000 1.121 183 K HN 0.880 nan 8.250 nan 0.000 0.425 184 I N -0.490 120.201 120.570 0.201 0.000 2.957 184 I HA 0.567 4.736 4.170 -0.003 0.000 0.310 184 I C -0.841 175.313 176.117 0.062 0.000 1.063 184 I CA -0.936 60.462 61.300 0.163 0.000 1.033 184 I CB 2.212 40.349 38.000 0.230 0.000 1.230 184 I HN 0.502 nan 8.210 nan 0.000 0.447 185 E N 2.996 123.217 120.200 0.035 0.000 2.266 185 E HA 0.639 4.988 4.350 -0.003 0.000 0.268 185 E C -1.324 175.250 176.600 -0.043 0.000 0.879 185 E CA -0.830 55.556 56.400 -0.023 0.000 0.762 185 E CB 3.085 32.768 29.700 -0.028 0.000 1.199 185 E HN 0.450 nan 8.360 nan 0.000 0.422 186 I N 1.427 121.956 120.570 -0.069 0.000 2.569 186 I HA 0.596 4.764 4.170 -0.003 0.000 0.296 186 I C 0.197 176.272 176.117 -0.070 0.000 1.028 186 I CA -0.620 60.639 61.300 -0.067 0.000 1.082 186 I CB 2.051 40.014 38.000 -0.063 0.000 1.264 186 I HN 0.588 nan 8.210 nan 0.000 0.429 187 G N 4.197 112.959 108.800 -0.064 0.000 2.642 187 G HA2 0.549 4.508 3.960 -0.003 0.000 0.293 187 G HA3 0.549 4.508 3.960 -0.003 0.000 0.293 187 G C -1.444 173.438 174.900 -0.029 0.000 1.341 187 G CA -0.659 44.412 45.100 -0.048 0.000 0.916 187 G HN 0.466 nan 8.290 nan 0.000 0.474 188 K N 0.802 121.191 120.400 -0.019 0.000 2.185 188 K HA 0.354 4.672 4.320 -0.003 0.000 0.269 188 K C -0.531 176.069 176.600 -0.001 0.000 0.987 188 K CA -0.668 55.614 56.287 -0.008 0.000 0.865 188 K CB 1.709 34.205 32.500 -0.007 0.000 1.090 188 K HN 0.731 nan 8.250 nan 0.000 0.450 189 D N 1.082 121.485 120.400 0.005 0.000 2.414 189 D HA 0.064 4.703 4.640 -0.003 0.000 0.259 189 D C 0.946 177.250 176.300 0.007 0.000 1.269 189 D CA -0.473 53.534 54.000 0.010 0.000 1.028 189 D CB 0.608 41.416 40.800 0.014 0.000 1.093 189 D HN 0.155 nan 8.370 nan 0.000 0.545 190 R N -0.371 120.133 120.500 0.008 0.000 2.159 190 R HA -0.113 4.226 4.340 -0.003 0.000 0.237 190 R C 1.205 177.508 176.300 0.004 0.000 1.131 190 R CA 1.048 57.151 56.100 0.006 0.000 0.982 190 R CB -0.549 29.754 30.300 0.005 0.000 0.868 190 R HN 0.664 nan 8.270 nan 0.000 0.453 191 E N -0.758 119.445 120.200 0.005 0.000 2.465 191 E HA 0.121 4.470 4.350 -0.003 0.000 0.191 191 E C 0.670 177.273 176.600 0.004 0.000 1.053 191 E CA 0.313 56.716 56.400 0.004 0.000 0.869 191 E CB 0.382 30.085 29.700 0.005 0.000 0.977 191 E HN 0.456 nan 8.360 nan 0.000 0.483 192 G N 1.824 110.627 108.800 0.004 0.000 2.162 192 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.260 192 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.260 192 G C -0.139 174.763 174.900 0.004 0.000 0.976 192 G CA 0.061 45.163 45.100 0.003 0.000 0.655 192 G HN 0.338 nan 8.290 nan 0.000 0.533 193 N N -0.063 118.640 118.700 0.006 0.000 2.513 193 N HA 0.459 5.197 4.740 -0.003 0.000 0.268 193 N C 0.307 175.821 175.510 0.006 0.000 1.180 193 N CA -0.419 52.636 53.050 0.008 0.000 0.948 193 N CB 0.755 39.248 38.487 0.010 0.000 1.083 193 N HN 0.210 nan 8.380 nan 0.000 0.455 194 L N 3.834 125.061 121.223 0.007 0.000 2.325 194 L HA 0.280 4.619 4.340 -0.003 0.000 0.284 194 L C -0.425 176.449 176.870 0.006 0.000 1.089 194 L CA -0.117 54.724 54.840 0.003 0.000 0.836 194 L CB 0.014 42.076 42.059 0.006 0.000 1.184 194 L HN 0.345 nan 8.230 nan 0.000 0.444 195 L N 3.937 125.157 121.223 -0.005 0.000 2.362 195 L HA 0.491 4.829 4.340 -0.003 0.000 0.271 195 L C -0.213 176.637 176.870 -0.034 0.000 1.002 195 L CA -1.103 53.734 54.840 -0.006 0.000 0.818 195 L CB 2.398 44.457 42.059 -0.001 0.000 1.298 195 L HN 0.151 nan 8.230 nan 0.000 0.420 196 V N 2.581 122.492 119.914 -0.005 0.000 2.446 196 V HA 0.279 4.397 4.120 -0.003 0.000 0.276 196 V C 0.766 176.762 176.094 -0.163 0.000 1.030 196 V CA 0.220 62.530 62.300 0.017 0.000 1.033 196 V CB 0.484 32.406 31.823 0.164 0.000 0.993 196 V HN 0.977 nan 8.190 nan 0.000 0.477 197 A N 3.685 126.334 122.820 -0.286 0.000 3.687 197 A HA 0.676 4.995 4.320 -0.003 0.000 0.164 197 A C 0.641 177.956 177.584 -0.449 0.000 1.564 197 A CA 0.409 51.929 52.037 -0.861 0.000 0.896 197 A CB -0.109 18.585 19.000 -0.511 0.000 1.731 197 A HN 0.827 nan 8.150 nan 0.000 0.607 198 D N -1.239 118.995 120.400 -0.277 0.000 3.574 198 D HA -0.223 4.415 4.640 -0.003 0.000 0.153 198 D C 0.262 176.807 176.300 0.408 0.000 0.965 198 D CA 2.525 56.590 54.000 0.109 0.000 1.047 198 D CB -0.587 40.249 40.800 0.060 0.000 0.492 198 D HN 0.895 nan 8.370 nan 0.000 0.492 199 E N -0.425 119.967 120.200 0.319 0.000 2.429 199 E HA 0.643 4.991 4.350 -0.003 0.000 0.276 199 E C -0.829 175.797 176.600 0.045 0.000 0.953 199 E CA -0.890 55.712 56.400 0.337 0.000 0.787 199 E CB 1.447 31.348 29.700 0.335 0.000 1.307 199 E HN 0.436 nan 8.360 nan 0.000 0.458 200 I N 2.059 122.509 120.570 -0.201 0.000 2.521 200 I HA 0.355 4.524 4.170 -0.003 0.000 0.277 200 I C -0.721 175.273 176.117 -0.205 0.000 1.054 200 I CA -0.344 60.790 61.300 -0.276 0.000 1.117 200 I CB 1.343 39.022 38.000 -0.535 0.000 1.217 200 I HN 0.727 nan 8.210 nan 0.000 0.469 201 S N 4.187 119.815 115.700 -0.119 0.000 2.705 201 S HA 0.591 5.059 4.470 -0.003 0.000 0.280 201 S C -2.614 171.857 174.600 -0.215 0.000 1.174 201 S CA -1.334 56.775 58.200 -0.151 0.000 0.823 201 S CB 2.021 65.175 63.200 -0.077 0.000 1.162 201 S HN 0.125 nan 8.310 nan 0.000 0.487 202 P HA 0.035 nan 4.420 nan 0.000 0.226 202 P C 0.179 177.276 177.300 -0.338 0.000 1.146 202 P CA 1.115 63.892 63.100 -0.538 0.000 0.773 202 P CB -0.074 30.900 31.700 -1.210 0.000 0.772 203 D N -1.992 118.291 120.400 -0.196 0.000 2.249 203 D HA -0.047 4.592 4.640 -0.003 0.000 0.205 203 D C 1.513 177.823 176.300 0.017 0.000 0.962 203 D CA 1.306 55.309 54.000 0.006 0.000 0.860 203 D CB -0.308 40.529 40.800 0.060 0.000 0.955 203 D HN 0.206 nan 8.370 nan 0.000 0.505 204 T N -3.012 111.533 114.554 -0.014 0.000 3.084 204 T HA 0.379 4.728 4.350 -0.003 0.000 0.270 204 T C 0.526 175.242 174.700 0.026 0.000 1.008 204 T CA -0.371 61.741 62.100 0.021 0.000 0.900 204 T CB 0.222 69.113 68.868 0.038 0.000 1.084 204 T HN -0.134 nan 8.240 nan 0.000 0.538 205 M N 0.971 120.551 119.600 -0.034 0.000 2.501 205 M HA 0.513 4.992 4.480 -0.003 0.000 0.293 205 M C -0.778 175.462 176.300 -0.100 0.000 1.192 205 M CA -0.822 54.448 55.300 -0.051 0.000 0.886 205 M CB 3.049 35.564 32.600 -0.141 0.000 1.710 205 M HN -0.165 nan 8.290 nan 0.000 0.457 206 R N 2.205 122.626 120.500 -0.131 0.000 2.255 206 R HA 0.738 5.076 4.340 -0.003 0.000 0.326 206 R C -1.514 174.604 176.300 -0.304 0.000 0.986 206 R CA -0.444 55.562 56.100 -0.157 0.000 0.847 206 R CB 1.053 31.236 30.300 -0.196 0.000 1.111 206 R HN 0.611 nan 8.270 nan 0.000 0.452 207 L N 3.484 124.587 121.223 -0.200 0.000 2.381 207 L HA 0.540 4.879 4.340 -0.003 0.000 0.274 207 L C -1.037 175.908 176.870 0.125 0.000 0.988 207 L CA -0.892 53.810 54.840 -0.231 0.000 0.824 207 L CB 1.541 43.400 42.059 -0.335 0.000 1.263 207 L HN 0.369 nan 8.230 nan 0.000 0.410 208 W N 0.903 122.141 121.300 -0.103 0.000 2.736 208 W HA 0.313 4.972 4.660 -0.002 0.000 0.335 208 W C -0.100 176.394 176.519 -0.042 0.000 1.059 208 W CA -1.507 55.805 57.345 -0.055 0.000 1.226 208 W CB 1.395 30.832 29.460 -0.037 0.000 1.416 208 W HN 0.428 nan 8.180 nan 0.000 0.505 209 D N 1.644 122.159 120.400 0.191 0.000 2.425 209 D HA -0.001 4.638 4.640 -0.003 0.000 0.247 209 D C 1.359 177.731 176.300 0.120 0.000 1.147 209 D CA 0.510 54.578 54.000 0.112 0.000 0.879 209 D CB 1.210 42.050 40.800 0.066 0.000 1.179 209 D HN 0.376 nan 8.370 nan 0.000 0.456 210 K N 2.143 122.601 120.400 0.097 0.000 2.044 210 K HA -0.199 4.120 4.320 -0.003 0.000 0.210 210 K C 1.338 177.981 176.600 0.072 0.000 1.049 210 K CA 1.288 57.629 56.287 0.090 0.000 0.927 210 K CB 0.181 32.722 32.500 0.069 0.000 0.713 210 K HN 0.481 nan 8.250 nan 0.000 0.443 211 E N -0.420 119.812 120.200 0.053 0.000 2.008 211 E HA -0.124 4.224 4.350 -0.003 0.000 0.191 211 E C 2.167 178.782 176.600 0.025 0.000 0.986 211 E CA 2.002 58.424 56.400 0.036 0.000 0.807 211 E CB -0.639 29.077 29.700 0.027 0.000 0.766 211 E HN 0.545 nan 8.360 nan 0.000 0.450 212 T N -2.197 112.366 114.554 0.016 0.000 3.054 212 T HA 0.093 4.441 4.350 -0.003 0.000 0.259 212 T C 0.839 175.517 174.700 -0.036 0.000 1.092 212 T CA 0.401 62.495 62.100 -0.010 0.000 1.121 212 T CB 0.134 68.993 68.868 -0.014 0.000 0.912 212 T HN 0.150 nan 8.240 nan 0.000 0.489 213 R N 1.048 121.544 120.500 -0.006 0.000 3.774 213 R HA -0.098 4.241 4.340 -0.003 0.000 0.320 213 R C -1.231 174.949 176.300 -0.200 0.000 1.175 213 R CA 0.635 56.709 56.100 -0.043 0.000 0.849 213 R CB -2.218 28.023 30.300 -0.099 0.000 1.365 213 R HN 0.479 nan 8.270 nan 0.000 0.502 214 D N 0.439 120.780 120.400 -0.099 0.000 2.423 214 D HA 0.124 4.763 4.640 -0.003 0.000 0.238 214 D C 0.487 176.733 176.300 -0.090 0.000 1.142 214 D CA 0.156 54.090 54.000 -0.111 0.000 0.884 214 D CB 0.832 41.609 40.800 -0.038 0.000 1.199 214 D HN -0.124 nan 8.370 nan 0.000 0.438 215 V N 3.156 123.003 119.914 -0.110 0.000 2.530 215 V HA 0.080 4.198 4.120 -0.003 0.000 0.282 215 V C 1.285 177.446 176.094 0.112 0.000 1.048 215 V CA -0.067 62.248 62.300 0.025 0.000 0.997 215 V CB 0.898 32.724 31.823 0.006 0.000 0.987 215 V HN 0.406 nan 8.190 nan 0.000 0.477 216 L N 3.292 124.619 121.223 0.174 0.000 2.858 216 L HA 0.297 4.636 4.340 -0.003 0.000 0.251 216 L C 0.510 177.485 176.870 0.175 0.000 1.149 216 L CA -0.150 54.777 54.840 0.146 0.000 0.955 216 L CB 0.121 42.230 42.059 0.082 0.000 1.289 216 L HN 0.829 nan 8.230 nan 0.000 0.542 217 D N -1.636 118.876 120.400 0.187 0.000 2.588 217 D HA 0.125 4.764 4.640 -0.003 0.000 0.268 217 D C 0.865 177.383 176.300 0.364 0.000 1.176 217 D CA -0.847 53.254 54.000 0.169 0.000 1.080 217 D CB 0.850 41.682 40.800 0.053 0.000 1.186 217 D HN -0.220 nan 8.370 nan 0.000 0.619 218 K N -0.893 119.712 120.400 0.342 0.000 2.442 218 K HA -0.178 4.140 4.320 -0.003 0.000 0.200 218 K C 0.606 177.377 176.600 0.284 0.000 1.045 218 K CA 0.972 57.489 56.287 0.383 0.000 0.937 218 K CB -0.137 32.550 32.500 0.310 0.000 0.757 218 K HN 0.331 nan 8.250 nan 0.000 0.474 219 D N -0.064 120.466 120.400 0.216 0.000 2.263 219 D HA -0.139 4.499 4.640 -0.003 0.000 0.208 219 D C 1.709 178.085 176.300 0.127 0.000 0.971 219 D CA 1.033 55.129 54.000 0.159 0.000 0.867 219 D CB 0.113 41.012 40.800 0.165 0.000 0.929 219 D HN 0.218 nan 8.370 nan 0.000 0.492 220 V N -0.636 119.370 119.914 0.153 0.000 2.667 220 V HA -0.149 3.970 4.120 -0.003 0.000 0.252 220 V C 1.963 178.125 176.094 0.113 0.000 1.065 220 V CA 1.064 63.425 62.300 0.102 0.000 1.083 220 V CB -0.609 31.271 31.823 0.094 0.000 0.692 220 V HN 0.038 nan 8.190 nan 0.000 0.468 221 F N 3.201 123.153 119.950 0.004 0.000 2.118 221 F HA 0.048 4.574 4.527 -0.003 0.000 0.293 221 F C 2.589 178.389 175.800 -0.000 0.000 1.102 221 F CA 2.039 60.026 58.000 -0.021 0.000 1.247 221 F CB -0.488 38.489 39.000 -0.039 0.000 1.017 221 F HN 0.256 nan 8.300 nan 0.000 0.475 222 R N 0.436 120.842 120.500 -0.157 0.000 2.189 222 R HA -0.044 4.295 4.340 -0.003 0.000 0.223 222 R C 1.264 177.453 176.300 -0.186 0.000 1.092 222 R CA 1.595 57.538 56.100 -0.261 0.000 0.989 222 R CB -0.638 29.633 30.300 -0.049 0.000 0.876 222 R HN 0.267 nan 8.270 nan 0.000 0.457 223 K N 0.926 121.266 120.400 -0.100 0.000 2.414 223 K HA 0.077 4.395 4.320 -0.003 0.000 0.204 223 K C -0.764 175.793 176.600 -0.071 0.000 1.026 223 K CA -0.153 56.091 56.287 -0.071 0.000 1.108 223 K CB 0.633 33.117 32.500 -0.027 0.000 0.855 223 K HN 0.114 nan 8.250 nan 0.000 0.517 224 D N 1.773 122.116 120.400 -0.095 0.000 2.890 224 D HA -0.198 4.441 4.640 -0.003 0.000 0.226 224 D C 0.484 176.767 176.300 -0.029 0.000 1.207 224 D CA 0.668 54.632 54.000 -0.060 0.000 0.764 224 D CB -0.883 39.874 40.800 -0.072 0.000 0.948 224 D HN 0.329 nan 8.370 nan 0.000 0.404 225 L N -0.761 120.457 121.223 -0.009 0.000 2.513 225 L HA 0.319 4.657 4.340 -0.003 0.000 0.222 225 L C 1.707 178.575 176.870 -0.005 0.000 1.096 225 L CA 0.731 55.564 54.840 -0.011 0.000 0.857 225 L CB 0.260 42.313 42.059 -0.009 0.000 1.026 225 L HN 0.503 nan 8.230 nan 0.000 0.469 226 G N -0.911 107.893 108.800 0.007 0.000 2.491 226 G HA2 -0.114 3.845 3.960 -0.003 0.000 0.183 226 G HA3 -0.114 3.845 3.960 -0.003 0.000 0.183 226 G C -1.653 173.253 174.900 0.010 0.000 1.221 226 G CA -0.643 44.461 45.100 0.006 0.000 0.996 226 G HN -0.133 nan 8.290 nan 0.000 0.474 227 D N 1.339 121.741 120.400 0.002 0.000 2.435 227 D HA 0.311 4.950 4.640 -0.003 0.000 0.230 227 D C 1.678 177.955 176.300 -0.038 0.000 1.215 227 D CA 0.320 54.312 54.000 -0.014 0.000 0.947 227 D CB 1.177 41.971 40.800 -0.009 0.000 1.048 227 D HN 0.305 nan 8.370 nan 0.000 0.512 228 V N 5.280 125.146 119.914 -0.080 0.000 2.255 228 V HA -0.251 3.868 4.120 -0.003 0.000 0.247 228 V C 2.205 178.071 176.094 -0.380 0.000 1.051 228 V CA 1.589 63.763 62.300 -0.210 0.000 1.018 228 V CB -0.241 31.406 31.823 -0.293 0.000 0.641 228 V HN 0.601 nan 8.190 nan 0.000 0.445 229 I N 0.191 120.561 120.570 -0.334 0.000 2.361 229 I HA -0.181 3.987 4.170 -0.003 0.000 0.251 229 I C 2.616 178.708 176.117 -0.041 0.000 1.133 229 I CA 1.377 62.535 61.300 -0.237 0.000 1.413 229 I CB -0.577 37.335 38.000 -0.145 0.000 1.073 229 I HN 0.419 nan 8.210 nan 0.000 0.424 230 A N 0.435 123.241 122.820 -0.024 0.000 1.969 230 A HA -0.148 4.171 4.320 -0.003 0.000 0.218 230 A C 2.254 179.872 177.584 0.057 0.000 1.169 230 A CA 1.260 53.310 52.037 0.022 0.000 0.635 230 A CB -0.185 18.823 19.000 0.013 0.000 0.810 230 A HN 0.183 nan 8.150 nan 0.000 0.445 231 K N -1.079 119.365 120.400 0.073 0.000 2.116 231 K HA -0.014 4.304 4.320 -0.003 0.000 0.203 231 K C 1.739 178.471 176.600 0.221 0.000 1.052 231 K CA 0.927 57.291 56.287 0.129 0.000 0.952 231 K CB -0.654 31.930 32.500 0.140 0.000 0.729 231 K HN 0.536 nan 8.250 nan 0.000 0.446 232 Y N 1.672 121.971 120.300 -0.002 0.000 2.165 232 Y HA -0.131 4.418 4.550 -0.002 0.000 0.286 232 Y C 2.490 178.372 175.900 -0.030 0.000 1.155 232 Y CA 0.981 59.069 58.100 -0.021 0.000 1.164 232 Y CB -0.488 37.954 38.460 -0.030 0.000 0.978 232 Y HN 0.076 nan 8.280 nan 0.000 0.513 233 R N -0.077 120.517 120.500 0.157 0.000 2.115 233 R HA -0.130 4.209 4.340 -0.003 0.000 0.230 233 R C 1.894 178.227 176.300 0.055 0.000 1.111 233 R CA 0.953 57.099 56.100 0.076 0.000 0.976 233 R CB -0.185 30.160 30.300 0.074 0.000 0.870 233 R HN 0.200 nan 8.270 nan 0.000 0.445 234 I N 0.532 121.143 120.570 0.067 0.000 2.286 234 I HA -0.219 3.949 4.170 -0.003 0.000 0.248 234 I C 2.291 178.436 176.117 0.046 0.000 1.115 234 I CA 1.049 62.381 61.300 0.053 0.000 1.392 234 I CB -0.928 37.107 38.000 0.058 0.000 1.065 234 I HN 0.047 nan 8.210 nan 0.000 0.418 235 V N 1.418 121.357 119.914 0.042 0.000 2.295 235 V HA -0.268 3.850 4.120 -0.003 0.000 0.246 235 V C 2.859 178.967 176.094 0.024 0.000 1.049 235 V CA 1.846 64.170 62.300 0.039 0.000 1.024 235 V CB -1.182 30.631 31.823 -0.017 0.000 0.648 235 V HN 0.453 nan 8.190 nan 0.000 0.447 236 A N -0.177 122.631 122.820 -0.019 0.000 1.883 236 A HA -0.283 4.035 4.320 -0.003 0.000 0.217 236 A C 2.157 179.724 177.584 -0.028 0.000 1.186 236 A CA 2.132 54.134 52.037 -0.059 0.000 0.624 236 A CB -0.562 18.381 19.000 -0.094 0.000 0.822 236 A HN 0.649 nan 8.150 nan 0.000 0.444 237 E N -0.743 119.457 120.200 -0.000 0.000 2.058 237 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 237 E C 2.310 178.914 176.600 0.008 0.000 0.997 237 E CA 1.092 57.498 56.400 0.010 0.000 0.801 237 E CB -0.211 29.503 29.700 0.023 0.000 0.746 237 E HN 0.314 nan 8.360 nan 0.000 0.450 238 R N 0.536 121.049 120.500 0.022 0.000 2.105 238 R HA -0.089 4.249 4.340 -0.003 0.000 0.239 238 R C 2.190 178.489 176.300 -0.002 0.000 1.135 238 R CA 0.908 57.025 56.100 0.028 0.000 0.967 238 R CB -0.594 29.748 30.300 0.070 0.000 0.861 238 R HN 0.277 nan 8.270 nan 0.000 0.442 239 L N 0.110 121.320 121.223 -0.022 0.000 2.627 239 L HA 0.128 4.467 4.340 -0.003 0.000 0.233 239 L C 0.808 177.633 176.870 -0.075 0.000 1.144 239 L CA 0.390 55.180 54.840 -0.083 0.000 0.892 239 L CB -0.250 41.737 42.059 -0.121 0.000 1.039 239 L HN 0.342 nan 8.230 nan 0.000 0.442 240 G N 0.625 109.399 108.800 -0.043 0.000 2.273 240 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.280 240 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.280 240 G C 0.575 175.455 174.900 -0.034 0.000 1.047 240 G CA 0.268 45.349 45.100 -0.032 0.000 0.869 240 G HN 0.412 nan 8.290 nan 0.000 0.502 241 L N -1.475 119.722 121.223 -0.042 0.000 2.640 241 L HA 0.432 4.771 4.340 -0.003 0.000 0.230 241 L C 1.419 178.288 176.870 -0.002 0.000 1.123 241 L CA 0.069 54.882 54.840 -0.046 0.000 0.900 241 L CB -0.037 41.958 42.059 -0.106 0.000 1.146 241 L HN 0.256 nan 8.230 nan 0.000 0.484 242 L N 0.000 121.231 121.223 0.014 0.000 2.949 242 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 242 L CA 0.000 54.870 54.840 0.050 0.000 0.813 242 L CB 0.000 42.091 42.059 0.054 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502