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 3hzu_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPADPSPTLS AYAHPERLVT ADWLSAHMGA PGLAIVESDE DVLLYDVGHI DATA SEQUENCE PGAVKIDWHT DLNDPRVRDY INGEQFAELM DRKGIARDDT VVIYGDKSNW DATA SEQUENCE WAAYALWVFT LFGHADVRLL NGGRDLWLAE RRETTLDVPT KTCTGYPVVQ DATA SEQUENCE RNDAPIRAFR DDVLAILGAQ PLIDVRSPEE YTGKRTHMPD YPEEGALRAG DATA SEQUENCE HIPTAVHIPW GKAADESGRF RSREELERLY DFINPDDQTV VYCRIGERSS DATA SEQUENCE HTWFVLTHLL GKADVRNYDG SWTEWGNAVR VPIVAGEEPG VV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.990 176.870 0.200 0.000 1.165 3 L CA 0.000 54.968 54.840 0.213 0.000 0.813 3 L CB 0.000 42.242 42.059 0.305 0.000 0.961 4 P HA 0.698 nan 4.420 nan 0.000 0.284 4 P C -1.156 176.243 177.300 0.165 0.000 1.292 4 P CA -0.656 62.552 63.100 0.180 0.000 0.800 4 P CB 0.963 32.777 31.700 0.190 0.000 1.188 5 A N 0.151 123.006 122.820 0.058 0.000 2.332 5 A HA 0.201 4.522 4.320 0.001 0.000 0.258 5 A C 0.189 177.692 177.584 -0.134 0.000 1.087 5 A CA -0.250 51.732 52.037 -0.092 0.000 0.802 5 A CB -0.368 18.596 19.000 -0.061 0.000 1.042 5 A HN 0.572 nan 8.150 nan 0.000 0.489 6 D N 0.996 121.107 120.400 -0.482 0.000 2.339 6 D HA 0.288 4.929 4.640 0.001 0.000 0.256 6 D C -1.686 174.556 176.300 -0.096 0.000 1.214 6 D CA -1.446 52.276 54.000 -0.462 0.000 0.877 6 D CB 1.021 41.361 40.800 -0.767 0.000 1.111 6 D HN 0.192 nan 8.370 nan 0.000 0.478 7 P HA 0.059 nan 4.420 nan 0.000 0.261 7 P C 0.185 177.524 177.300 0.065 0.000 1.352 7 P CA -0.309 62.828 63.100 0.062 0.000 0.891 7 P CB 0.120 31.878 31.700 0.096 0.000 1.383 8 S N 2.814 118.558 115.700 0.075 0.000 2.573 8 S HA 0.018 4.489 4.470 0.001 0.000 0.297 8 S C -0.810 173.819 174.600 0.050 0.000 1.280 8 S CA -0.716 57.531 58.200 0.078 0.000 1.061 8 S CB 0.128 63.385 63.200 0.095 0.000 0.812 8 S HN 0.053 nan 8.310 nan 0.000 0.500 9 P HA -0.099 nan 4.420 nan 0.000 0.220 9 P C 1.516 178.811 177.300 -0.009 0.000 1.148 9 P CA 1.529 64.636 63.100 0.011 0.000 0.803 9 P CB -0.667 31.041 31.700 0.013 0.000 0.782 10 T N -2.325 112.243 114.554 0.024 0.000 2.849 10 T HA -0.099 4.252 4.350 0.001 0.000 0.270 10 T C 1.784 176.488 174.700 0.005 0.000 1.066 10 T CA 1.097 63.216 62.100 0.032 0.000 1.130 10 T CB -0.949 67.979 68.868 0.099 0.000 0.864 10 T HN 0.126 nan 8.240 nan 0.000 0.481 11 L N 0.978 122.224 121.223 0.039 0.000 2.575 11 L HA 0.217 4.558 4.340 0.001 0.000 0.228 11 L C 2.876 179.748 176.870 0.003 0.000 1.075 11 L CA 0.541 55.463 54.840 0.137 0.000 0.867 11 L CB -0.326 41.856 42.059 0.205 0.000 1.097 11 L HN 0.303 nan 8.230 nan 0.000 0.485 12 S N 1.207 116.881 115.700 -0.043 0.000 2.420 12 S HA -0.196 4.275 4.470 0.001 0.000 0.237 12 S C 2.045 176.596 174.600 -0.082 0.000 1.023 12 S CA 1.091 59.269 58.200 -0.037 0.000 0.991 12 S CB -0.409 62.775 63.200 -0.027 0.000 0.792 12 S HN 0.369 nan 8.310 nan 0.000 0.488 13 A N 0.115 122.813 122.820 -0.204 0.000 2.119 13 A HA 0.255 4.575 4.320 0.001 0.000 0.216 13 A C 0.473 177.941 177.584 -0.194 0.000 1.152 13 A CA 0.102 52.007 52.037 -0.220 0.000 0.708 13 A CB -0.607 18.227 19.000 -0.277 0.000 0.805 13 A HN 0.508 nan 8.150 nan 0.000 0.460 14 Y N -1.148 119.129 120.300 -0.038 0.000 2.457 14 Y HA 0.301 4.851 4.550 0.001 0.000 0.341 14 Y C 1.726 177.572 175.900 -0.090 0.000 1.240 14 Y CA -0.379 57.674 58.100 -0.079 0.000 1.437 14 Y CB 0.404 38.814 38.460 -0.084 0.000 1.328 14 Y HN 0.142 nan 8.280 nan 0.000 0.588 15 A N 1.660 124.490 122.820 0.016 0.000 1.902 15 A HA -0.141 4.180 4.320 0.001 0.000 0.217 15 A C 0.408 178.021 177.584 0.048 0.000 1.181 15 A CA 1.293 53.280 52.037 -0.084 0.000 0.623 15 A CB -0.761 18.058 19.000 -0.301 0.000 0.818 15 A HN 0.889 nan 8.150 nan 0.000 0.443 16 H N -1.216 117.835 119.070 -0.030 0.000 2.530 16 H HA 0.251 4.808 4.556 0.001 0.000 0.246 16 H C -2.114 173.195 175.328 -0.031 0.000 1.346 16 H CA -2.222 53.804 56.048 -0.037 0.000 1.424 16 H CB 0.981 30.719 29.762 -0.039 0.000 1.445 16 H HN 0.277 nan 8.280 nan 0.000 0.511 17 P HA -0.200 nan 4.420 nan 0.000 0.225 17 P C 1.599 178.907 177.300 0.013 0.000 1.148 17 P CA 0.832 63.991 63.100 0.099 0.000 0.779 17 P CB 0.356 32.103 31.700 0.078 0.000 0.780 18 E N 0.059 120.253 120.200 -0.010 0.000 2.409 18 E HA -0.158 4.193 4.350 0.001 0.000 0.198 18 E C 1.318 177.861 176.600 -0.094 0.000 1.024 18 E CA 0.840 57.197 56.400 -0.072 0.000 0.861 18 E CB -0.468 29.198 29.700 -0.057 0.000 0.788 18 E HN 0.178 nan 8.360 nan 0.000 0.521 19 R N 0.291 120.754 120.500 -0.063 0.000 2.317 19 R HA 0.367 4.708 4.340 0.001 0.000 0.208 19 R C 0.512 176.854 176.300 0.069 0.000 0.914 19 R CA 0.068 56.137 56.100 -0.052 0.000 1.060 19 R CB 0.250 30.431 30.300 -0.197 0.000 1.015 19 R HN 0.217 nan 8.270 nan 0.000 0.498 20 L N 0.179 121.405 121.223 0.005 0.000 2.354 20 L HA 0.510 4.850 4.340 0.001 0.000 0.264 20 L C -0.452 176.351 176.870 -0.112 0.000 1.008 20 L CA -1.201 53.652 54.840 0.021 0.000 0.819 20 L CB 2.572 44.679 42.059 0.081 0.000 1.339 20 L HN -0.251 nan 8.230 nan 0.000 0.420 21 V N -2.042 117.816 119.914 -0.093 0.000 3.040 21 V HA 0.770 4.891 4.120 0.001 0.000 0.312 21 V C -0.146 175.972 176.094 0.040 0.000 1.115 21 V CA -0.601 61.588 62.300 -0.184 0.000 0.998 21 V CB 1.746 33.373 31.823 -0.327 0.000 1.042 21 V HN 0.830 nan 8.190 nan 0.000 0.433 22 T N -0.260 114.357 114.554 0.106 0.000 2.902 22 T HA 0.709 5.059 4.350 0.001 0.000 0.280 22 T C 1.247 176.123 174.700 0.293 0.000 0.992 22 T CA 0.026 62.244 62.100 0.198 0.000 1.015 22 T CB 1.546 70.528 68.868 0.190 0.000 1.044 22 T HN 1.577 nan 8.240 nan 0.000 0.520 23 A N 0.865 123.852 122.820 0.279 0.000 1.933 23 A HA -0.055 4.265 4.320 0.001 0.000 0.218 23 A C 1.956 179.727 177.584 0.310 0.000 1.175 23 A CA 1.552 53.813 52.037 0.373 0.000 0.628 23 A CB -0.988 18.166 19.000 0.257 0.000 0.814 23 A HN 0.881 nan 8.150 nan 0.000 0.444 24 D N -1.496 119.034 120.400 0.216 0.000 2.117 24 D HA -0.164 4.477 4.640 0.001 0.000 0.197 24 D C 1.529 177.992 176.300 0.272 0.000 0.987 24 D CA 1.139 55.249 54.000 0.183 0.000 0.829 24 D CB -0.422 40.462 40.800 0.140 0.000 0.961 24 D HN 0.728 nan 8.370 nan 0.000 0.460 25 W N 1.005 122.396 121.300 0.151 0.000 2.333 25 W HA -0.204 4.456 4.660 0.001 0.000 0.316 25 W C 2.142 178.809 176.519 0.246 0.000 1.215 25 W CA 1.105 58.560 57.345 0.183 0.000 1.278 25 W CB -0.515 28.987 29.460 0.071 0.000 1.154 25 W HN -0.009 nan 8.180 nan 0.000 0.486 26 L N 0.485 122.049 121.223 0.568 0.000 2.012 26 L HA -0.218 4.123 4.340 0.001 0.000 0.210 26 L C 2.722 179.735 176.870 0.239 0.000 1.073 26 L CA 2.636 57.725 54.840 0.414 0.000 0.748 26 L CB -1.502 40.794 42.059 0.395 0.000 0.891 26 L HN 0.037 nan 8.230 nan 0.000 0.431 27 S N -1.137 114.742 115.700 0.299 0.000 2.383 27 S HA -0.203 4.268 4.470 0.001 0.000 0.229 27 S C 2.078 176.730 174.600 0.086 0.000 1.030 27 S CA 1.232 59.571 58.200 0.230 0.000 1.002 27 S CB -0.407 62.910 63.200 0.194 0.000 0.829 27 S HN 0.650 nan 8.310 nan 0.000 0.467 28 A N 0.024 122.868 122.820 0.039 0.000 1.930 28 A HA -0.040 4.281 4.320 0.001 0.000 0.217 28 A C 1.618 179.049 177.584 -0.256 0.000 1.175 28 A CA 1.584 53.560 52.037 -0.102 0.000 0.627 28 A CB -0.753 18.171 19.000 -0.126 0.000 0.815 28 A HN 0.677 nan 8.150 nan 0.000 0.443 29 H N -0.970 117.897 119.070 -0.339 0.000 2.539 29 H HA 0.320 4.877 4.556 0.001 0.000 0.269 29 H C 0.279 175.498 175.328 -0.182 0.000 0.980 29 H CA -0.130 55.682 56.048 -0.393 0.000 1.152 29 H CB -0.256 28.988 29.762 -0.864 0.000 1.407 29 H HN 0.402 nan 8.280 nan 0.000 0.564 30 M N 0.012 119.609 119.600 -0.006 0.000 2.248 30 M HA 0.110 4.591 4.480 0.001 0.000 0.345 30 M C 1.247 177.551 176.300 0.005 0.000 1.243 30 M CA 1.220 56.536 55.300 0.027 0.000 1.090 30 M CB 0.588 33.221 32.600 0.054 0.000 1.683 30 M HN 0.584 nan 8.290 nan 0.000 0.450 31 G N 1.499 110.313 108.800 0.024 0.000 2.176 31 G HA2 -0.176 3.784 3.960 0.001 0.000 0.253 31 G HA3 -0.176 3.784 3.960 0.001 0.000 0.253 31 G C 0.162 175.070 174.900 0.013 0.000 0.979 31 G CA -0.025 45.085 45.100 0.017 0.000 0.641 31 G HN 1.067 nan 8.290 nan 0.000 0.530 32 A N 0.511 123.341 122.820 0.016 0.000 2.425 32 A HA 0.686 5.007 4.320 0.001 0.000 0.249 32 A C -0.059 177.556 177.584 0.052 0.000 1.084 32 A CA -0.104 51.950 52.037 0.028 0.000 0.781 32 A CB 0.535 19.561 19.000 0.045 0.000 1.019 32 A HN 0.116 nan 8.150 nan 0.000 0.490 33 P HA -0.040 nan 4.420 nan 0.000 0.216 33 P C 1.344 178.692 177.300 0.079 0.000 1.153 33 P CA 1.636 64.771 63.100 0.058 0.000 0.848 33 P CB 0.168 31.897 31.700 0.049 0.000 0.787 34 G N -1.037 107.819 108.800 0.093 0.000 3.124 34 G HA2 0.139 4.099 3.960 0.001 0.000 0.212 34 G HA3 0.139 4.099 3.960 0.001 0.000 0.212 34 G C -0.020 174.968 174.900 0.147 0.000 1.181 34 G CA -0.038 45.133 45.100 0.119 0.000 0.803 34 G HN 0.185 nan 8.290 nan 0.000 0.529 35 L N 1.340 122.644 121.223 0.136 0.000 2.287 35 L HA 0.795 5.136 4.340 0.001 0.000 0.287 35 L C -0.073 176.874 176.870 0.129 0.000 1.022 35 L CA -1.058 53.874 54.840 0.154 0.000 0.814 35 L CB 1.345 43.498 42.059 0.156 0.000 1.217 35 L HN -0.014 nan 8.230 nan 0.000 0.420 36 A N 6.544 129.443 122.820 0.132 0.000 2.304 36 A HA 0.766 5.087 4.320 0.001 0.000 0.323 36 A C -0.667 176.969 177.584 0.087 0.000 1.195 36 A CA -0.477 51.620 52.037 0.099 0.000 0.826 36 A CB 0.409 19.465 19.000 0.093 0.000 1.184 36 A HN 0.701 nan 8.150 nan 0.000 0.496 37 I N 2.882 123.502 120.570 0.083 0.000 2.362 37 I HA 0.397 4.568 4.170 0.001 0.000 0.289 37 I C -0.828 175.347 176.117 0.095 0.000 0.994 37 I CA -0.720 60.641 61.300 0.103 0.000 1.158 37 I CB 1.825 39.887 38.000 0.103 0.000 1.315 37 I HN 0.274 nan 8.210 nan 0.000 0.451 38 V N 5.787 125.742 119.914 0.070 0.000 2.487 38 V HA 0.290 4.410 4.120 0.001 0.000 0.298 38 V C -0.099 175.891 176.094 -0.173 0.000 1.028 38 V CA -0.659 61.615 62.300 -0.044 0.000 0.860 38 V CB 1.881 33.642 31.823 -0.105 0.000 0.991 38 V HN 0.718 nan 8.190 nan 0.000 0.427 39 E N 2.787 122.795 120.200 -0.320 0.000 2.174 39 E HA 0.499 4.849 4.350 0.001 0.000 0.282 39 E C -0.740 175.651 176.600 -0.347 0.000 0.992 39 E CA -0.135 55.856 56.400 -0.682 0.000 0.803 39 E CB 1.234 30.620 29.700 -0.524 0.000 1.090 39 E HN 0.630 nan 8.360 nan 0.000 0.396 40 S N 4.316 119.851 115.700 -0.274 0.000 2.707 40 S HA 0.305 4.776 4.470 0.001 0.000 0.312 40 S C -1.351 173.272 174.600 0.038 0.000 1.116 40 S CA -0.843 57.332 58.200 -0.042 0.000 1.078 40 S CB 0.621 63.876 63.200 0.091 0.000 0.997 40 S HN 0.535 nan 8.310 nan 0.000 0.477 41 D N 2.510 122.920 120.400 0.018 0.000 2.423 41 D HA 0.236 4.876 4.640 0.001 0.000 0.235 41 D C 0.838 177.007 176.300 -0.218 0.000 1.011 41 D CA -0.565 53.433 54.000 -0.002 0.000 0.963 41 D CB 1.483 42.268 40.800 -0.025 0.000 1.349 41 D HN 0.639 nan 8.370 nan 0.000 0.508 42 E N -0.046 119.963 120.200 -0.318 0.000 2.047 42 E HA -0.152 4.199 4.350 0.001 0.000 0.191 42 E C 0.076 176.499 176.600 -0.295 0.000 0.987 42 E CA 0.606 56.652 56.400 -0.591 0.000 0.799 42 E CB 0.241 29.899 29.700 -0.070 0.000 0.752 42 E HN 0.265 nan 8.360 nan 0.000 0.449 43 D N 1.040 121.360 120.400 -0.134 0.000 2.367 43 D HA -0.061 4.579 4.640 0.001 0.000 0.255 43 D C 0.853 177.110 176.300 -0.072 0.000 1.300 43 D CA 0.009 53.959 54.000 -0.084 0.000 0.959 43 D CB 1.308 42.088 40.800 -0.033 0.000 1.064 43 D HN 0.058 nan 8.370 nan 0.000 0.509 44 V N 4.604 124.459 119.914 -0.098 0.000 2.828 44 V HA -0.163 3.958 4.120 0.001 0.000 0.260 44 V C 1.553 177.641 176.094 -0.010 0.000 1.101 44 V CA 1.514 63.776 62.300 -0.063 0.000 1.123 44 V CB -0.140 31.632 31.823 -0.085 0.000 0.704 44 V HN 0.568 nan 8.190 nan 0.000 0.493 45 L N -1.226 119.999 121.223 0.002 0.000 2.808 45 L HA 0.216 4.556 4.340 0.001 0.000 0.246 45 L C 1.723 178.631 176.870 0.063 0.000 1.153 45 L CA -0.189 54.674 54.840 0.037 0.000 0.956 45 L CB 0.399 42.468 42.059 0.016 0.000 1.270 45 L HN 0.292 nan 8.230 nan 0.000 0.528 46 L N -0.232 121.028 121.223 0.061 0.000 2.141 46 L HA -0.192 4.149 4.340 0.001 0.000 0.209 46 L C 2.351 179.300 176.870 0.132 0.000 1.094 46 L CA 1.857 56.741 54.840 0.074 0.000 0.763 46 L CB -0.544 41.547 42.059 0.053 0.000 0.908 46 L HN 0.265 nan 8.230 nan 0.000 0.437 47 Y N 0.238 120.559 120.300 0.034 0.000 2.224 47 Y HA -0.258 4.292 4.550 0.001 0.000 0.289 47 Y C 2.045 178.058 175.900 0.189 0.000 1.146 47 Y CA 1.985 60.138 58.100 0.087 0.000 1.182 47 Y CB -0.230 38.214 38.460 -0.027 0.000 0.983 47 Y HN 0.297 nan 8.280 nan 0.000 0.524 48 D N -0.280 120.233 120.400 0.189 0.000 2.309 48 D HA -0.141 4.500 4.640 0.001 0.000 0.212 48 D C 2.263 178.574 176.300 0.018 0.000 0.968 48 D CA 1.503 55.564 54.000 0.101 0.000 0.882 48 D CB -0.329 40.540 40.800 0.114 0.000 0.918 48 D HN 0.487 nan 8.370 nan 0.000 0.503 49 V N -2.548 117.375 119.914 0.016 0.000 3.129 49 V HA 0.394 4.514 4.120 0.001 0.000 0.259 49 V C 0.884 176.945 176.094 -0.056 0.000 1.116 49 V CA 0.982 63.276 62.300 -0.010 0.000 1.127 49 V CB -0.199 31.630 31.823 0.010 0.000 0.742 49 V HN 0.147 nan 8.190 nan 0.000 0.474 50 G N 0.417 109.153 108.800 -0.106 0.000 2.312 50 G HA2 0.367 4.327 3.960 0.001 0.000 0.322 50 G HA3 0.367 4.327 3.960 0.001 0.000 0.322 50 G C -0.912 173.899 174.900 -0.148 0.000 1.645 50 G CA -0.263 44.706 45.100 -0.218 0.000 0.919 50 G HN 1.260 nan 8.290 nan 0.000 0.699 51 H N 0.224 119.214 119.070 -0.133 0.000 2.966 51 H HA 0.607 5.164 4.556 0.001 0.000 0.330 51 H C -0.366 174.930 175.328 -0.052 0.000 1.292 51 H CA -1.134 54.875 56.048 -0.065 0.000 1.127 51 H CB 1.366 31.010 29.762 -0.196 0.000 1.863 51 H HN 0.528 nan 8.280 nan 0.000 0.543 52 I N 2.006 122.602 120.570 0.044 0.000 2.683 52 I HA 0.026 4.196 4.170 0.001 0.000 0.286 52 I C -2.136 174.025 176.117 0.074 0.000 1.175 52 I CA -1.433 59.741 61.300 -0.211 0.000 1.429 52 I CB 0.239 37.734 38.000 -0.841 0.000 1.371 52 I HN 0.226 nan 8.210 nan 0.000 0.569 53 P HA 0.024 nan 4.420 nan 0.000 0.263 53 P C 0.755 178.123 177.300 0.113 0.000 1.195 53 P CA 0.705 63.872 63.100 0.112 0.000 0.762 53 P CB 0.604 32.362 31.700 0.096 0.000 0.799 54 G N 2.115 111.003 108.800 0.146 0.000 2.195 54 G HA2 -0.179 3.782 3.960 0.001 0.000 0.246 54 G HA3 -0.179 3.782 3.960 0.001 0.000 0.246 54 G C 0.387 175.366 174.900 0.132 0.000 0.984 54 G CA -0.036 45.136 45.100 0.119 0.000 0.633 54 G HN 0.840 nan 8.290 nan 0.000 0.525 55 A N 0.251 123.184 122.820 0.190 0.000 2.401 55 A HA 0.751 5.072 4.320 0.001 0.000 0.259 55 A C 0.770 178.441 177.584 0.145 0.000 1.103 55 A CA 0.393 52.552 52.037 0.203 0.000 0.789 55 A CB 0.781 19.995 19.000 0.355 0.000 1.035 55 A HN 1.883 nan 8.150 nan 0.000 0.491 56 V N 0.397 120.317 119.914 0.009 0.000 2.850 56 V HA 0.661 4.781 4.120 0.001 0.000 0.315 56 V C -0.035 175.773 176.094 -0.477 0.000 1.064 56 V CA -1.066 61.115 62.300 -0.199 0.000 0.979 56 V CB 1.442 33.185 31.823 -0.133 0.000 1.039 56 V HN 0.902 nan 8.190 nan 0.000 0.452 57 K N 2.360 122.252 120.400 -0.845 0.000 2.183 57 K HA 0.664 4.985 4.320 0.001 0.000 0.274 57 K C -1.279 175.100 176.600 -0.370 0.000 1.009 57 K CA -0.661 55.150 56.287 -0.793 0.000 0.888 57 K CB 1.146 32.978 32.500 -1.114 0.000 1.078 57 K HN 0.821 nan 8.250 nan 0.000 0.459 58 I N 3.608 124.047 120.570 -0.217 0.000 2.439 58 I HA 0.121 4.292 4.170 0.001 0.000 0.283 58 I C -0.926 175.184 176.117 -0.011 0.000 1.023 58 I CA -0.854 60.398 61.300 -0.080 0.000 1.100 58 I CB 1.795 39.813 38.000 0.031 0.000 1.238 58 I HN 0.667 nan 8.210 nan 0.000 0.445 59 D N 4.277 124.675 120.400 -0.003 0.000 2.249 59 D HA 0.087 4.728 4.640 0.001 0.000 0.246 59 D C 0.660 177.058 176.300 0.163 0.000 1.114 59 D CA -0.300 53.745 54.000 0.075 0.000 0.854 59 D CB 1.208 42.030 40.800 0.037 0.000 1.132 59 D HN 0.466 nan 8.370 nan 0.000 0.461 60 W N 3.569 124.898 121.300 0.049 0.000 2.335 60 W HA -0.237 4.424 4.660 0.001 0.000 0.311 60 W C 1.379 177.873 176.519 -0.042 0.000 1.213 60 W CA 1.772 59.128 57.345 0.018 0.000 1.274 60 W CB -0.137 29.346 29.460 0.039 0.000 1.148 60 W HN 0.693 nan 8.180 nan 0.000 0.498 61 H N -1.538 117.645 119.070 0.189 0.000 2.333 61 H HA -0.088 4.469 4.556 0.001 0.000 0.302 61 H C 2.475 177.750 175.328 -0.089 0.000 1.075 61 H CA 2.768 58.832 56.048 0.027 0.000 1.348 61 H CB -0.934 28.896 29.762 0.113 0.000 1.393 61 H HN 0.180 nan 8.280 nan 0.000 0.509 62 T N -2.441 112.163 114.554 0.083 0.000 3.009 62 T HA -0.031 4.319 4.350 0.001 0.000 0.258 62 T C 1.266 175.943 174.700 -0.038 0.000 1.063 62 T CA 0.986 63.090 62.100 0.007 0.000 1.139 62 T CB 0.146 69.017 68.868 0.005 0.000 0.890 62 T HN 0.150 nan 8.240 nan 0.000 0.471 63 D N 0.823 121.199 120.400 -0.040 0.000 2.324 63 D HA 0.260 4.901 4.640 0.001 0.000 0.212 63 D C 1.881 178.141 176.300 -0.067 0.000 0.984 63 D CA 0.477 54.440 54.000 -0.061 0.000 0.885 63 D CB 0.315 41.081 40.800 -0.057 0.000 0.996 63 D HN 0.359 nan 8.370 nan 0.000 0.505 64 L N -0.099 121.066 121.223 -0.096 0.000 2.609 64 L HA 0.190 4.531 4.340 0.001 0.000 0.230 64 L C 0.629 177.425 176.870 -0.122 0.000 1.087 64 L CA 0.098 54.889 54.840 -0.082 0.000 0.874 64 L CB 0.346 42.356 42.059 -0.080 0.000 1.114 64 L HN -0.190 nan 8.230 nan 0.000 0.488 65 N N 0.771 119.296 118.700 -0.291 0.000 2.487 65 N HA 0.072 4.812 4.740 0.001 0.000 0.292 65 N C -0.845 174.562 175.510 -0.172 0.000 1.108 65 N CA -0.330 52.517 53.050 -0.339 0.000 0.956 65 N CB 1.643 39.818 38.487 -0.519 0.000 1.176 65 N HN 0.031 nan 8.380 nan 0.000 0.484 66 D N 1.978 122.291 120.400 -0.144 0.000 2.455 66 D HA 0.026 4.666 4.640 0.001 0.000 0.241 66 D C -1.465 174.784 176.300 -0.085 0.000 1.138 66 D CA -1.064 52.885 54.000 -0.085 0.000 0.877 66 D CB 1.403 42.166 40.800 -0.063 0.000 1.187 66 D HN 0.325 nan 8.370 nan 0.000 0.451 67 P HA -0.002 nan 4.420 nan 0.000 0.231 67 P C 0.874 178.157 177.300 -0.028 0.000 1.168 67 P CA 0.743 63.819 63.100 -0.039 0.000 0.779 67 P CB 0.401 32.084 31.700 -0.028 0.000 0.844 68 R N -0.089 120.393 120.500 -0.030 0.000 2.140 68 R HA 0.320 4.661 4.340 0.001 0.000 0.200 68 R C 1.279 177.565 176.300 -0.023 0.000 1.069 68 R CA 0.666 56.754 56.100 -0.021 0.000 1.088 68 R CB -0.627 29.663 30.300 -0.017 0.000 1.012 68 R HN 0.073 nan 8.270 nan 0.000 0.500 69 V N 1.585 121.479 119.914 -0.032 0.000 2.716 69 V HA 0.412 4.533 4.120 0.001 0.000 0.304 69 V C 0.266 176.327 176.094 -0.055 0.000 1.053 69 V CA -0.950 61.331 62.300 -0.033 0.000 0.984 69 V CB 1.731 33.537 31.823 -0.028 0.000 1.021 69 V HN 0.548 nan 8.190 nan 0.000 0.467 70 R N 2.743 123.217 120.500 -0.044 0.000 2.609 70 R HA 0.291 4.632 4.340 0.001 0.000 0.271 70 R C -1.003 175.235 176.300 -0.103 0.000 1.403 70 R CA 0.223 56.282 56.100 -0.067 0.000 1.138 70 R CB -0.505 29.785 30.300 -0.016 0.000 1.142 70 R HN 0.860 nan 8.270 nan 0.000 0.559 71 D N 1.506 121.783 120.400 -0.204 0.000 2.710 71 D HA 0.126 4.767 4.640 0.001 0.000 0.276 71 D C -1.204 174.848 176.300 -0.413 0.000 1.267 71 D CA -0.517 53.327 54.000 -0.260 0.000 0.772 71 D CB 0.578 41.348 40.800 -0.050 0.000 1.299 71 D HN 0.081 nan 8.370 nan 0.000 0.421 72 Y N 0.287 120.577 120.300 -0.015 0.000 2.260 72 Y HA 0.316 4.867 4.550 0.001 0.000 0.339 72 Y C 1.243 177.151 175.900 0.014 0.000 1.317 72 Y CA -0.534 57.537 58.100 -0.049 0.000 1.514 72 Y CB 0.159 38.608 38.460 -0.018 0.000 1.382 72 Y HN 0.232 nan 8.280 nan 0.000 0.581 73 I N 0.068 120.772 120.570 0.224 0.000 3.194 73 I HA 0.203 4.374 4.170 0.001 0.000 0.283 73 I C 0.031 176.319 176.117 0.284 0.000 1.199 73 I CA -1.013 60.386 61.300 0.165 0.000 1.328 73 I CB 0.487 38.539 38.000 0.086 0.000 1.404 73 I HN 0.671 nan 8.210 nan 0.000 0.618 74 N N 1.956 120.770 118.700 0.190 0.000 2.448 74 N HA 0.314 5.055 4.740 0.001 0.000 0.274 74 N C 0.892 176.558 175.510 0.259 0.000 1.239 74 N CA -0.239 52.953 53.050 0.237 0.000 0.982 74 N CB 0.326 38.889 38.487 0.126 0.000 1.199 74 N HN 0.782 nan 8.380 nan 0.000 0.576 75 G N -1.650 107.327 108.800 0.295 0.000 2.408 75 G HA2 -0.223 3.737 3.960 0.001 0.000 0.217 75 G HA3 -0.223 3.737 3.960 0.001 0.000 0.217 75 G C 1.488 176.441 174.900 0.090 0.000 1.150 75 G CA 1.348 46.586 45.100 0.230 0.000 0.776 75 G HN 0.809 nan 8.290 nan 0.000 0.542 76 E N 0.641 120.883 120.200 0.069 0.000 2.077 76 E HA -0.183 4.168 4.350 0.001 0.000 0.193 76 E C 2.279 178.867 176.600 -0.020 0.000 0.989 76 E CA 1.741 58.159 56.400 0.029 0.000 0.800 76 E CB -0.721 28.994 29.700 0.025 0.000 0.746 76 E HN 0.646 nan 8.360 nan 0.000 0.452 77 Q N -1.541 118.242 119.800 -0.029 0.000 2.084 77 Q HA 0.006 4.346 4.340 0.001 0.000 0.202 77 Q C 2.081 177.979 176.000 -0.171 0.000 0.978 77 Q CA 1.530 57.287 55.803 -0.078 0.000 0.844 77 Q CB -0.239 28.473 28.738 -0.044 0.000 0.898 77 Q HN 0.634 nan 8.270 nan 0.000 0.426 78 F N 0.906 120.596 119.950 -0.433 0.000 2.134 78 F HA -0.194 4.334 4.527 0.001 0.000 0.299 78 F C 2.100 177.560 175.800 -0.568 0.000 1.097 78 F CA 1.282 58.857 58.000 -0.709 0.000 1.264 78 F CB -0.398 37.728 39.000 -1.455 0.000 1.001 78 F HN 0.031 nan 8.300 nan 0.000 0.479 79 A N 0.092 122.757 122.820 -0.258 0.000 1.883 79 A HA -0.236 4.085 4.320 0.001 0.000 0.217 79 A C 2.087 179.522 177.584 -0.249 0.000 1.186 79 A CA 1.985 53.922 52.037 -0.166 0.000 0.624 79 A CB -0.981 18.089 19.000 0.116 0.000 0.822 79 A HN 0.539 nan 8.150 nan 0.000 0.444 80 E N -0.766 119.317 120.200 -0.194 0.000 2.085 80 E HA -0.224 4.127 4.350 0.001 0.000 0.194 80 E C 1.946 178.392 176.600 -0.257 0.000 0.994 80 E CA 1.353 57.649 56.400 -0.173 0.000 0.801 80 E CB -0.305 29.321 29.700 -0.123 0.000 0.743 80 E HN 0.525 nan 8.360 nan 0.000 0.453 81 L N 0.514 121.511 121.223 -0.377 0.000 2.017 81 L HA -0.197 4.143 4.340 0.001 0.000 0.208 81 L C 2.137 178.703 176.870 -0.507 0.000 1.073 81 L CA 1.684 56.266 54.840 -0.431 0.000 0.745 81 L CB -0.265 41.484 42.059 -0.516 0.000 0.894 81 L HN 0.141 nan 8.230 nan 0.000 0.432 82 M N -0.744 118.390 119.600 -0.776 0.000 2.108 82 M HA -0.215 4.266 4.480 0.001 0.000 0.261 82 M C 2.012 178.109 176.300 -0.338 0.000 1.066 82 M CA 1.577 56.442 55.300 -0.726 0.000 1.107 82 M CB -1.499 30.315 32.600 -1.310 0.000 1.356 82 M HN 0.280 nan 8.290 nan 0.000 0.406 83 D N 0.429 120.682 120.400 -0.245 0.000 2.104 83 D HA -0.180 4.460 4.640 0.001 0.000 0.194 83 D C 2.035 178.276 176.300 -0.099 0.000 0.994 83 D CA 1.503 55.442 54.000 -0.102 0.000 0.830 83 D CB -0.343 40.418 40.800 -0.065 0.000 0.959 83 D HN 0.515 nan 8.370 nan 0.000 0.452 84 R N 0.329 120.750 120.500 -0.131 0.000 2.236 84 R HA 0.049 4.390 4.340 0.001 0.000 0.208 84 R C 1.248 177.487 176.300 -0.102 0.000 1.036 84 R CA 0.737 56.775 56.100 -0.103 0.000 1.001 84 R CB 0.070 30.307 30.300 -0.105 0.000 0.896 84 R HN -0.070 nan 8.270 nan 0.000 0.464 85 K N 0.491 120.809 120.400 -0.135 0.000 2.404 85 K HA 0.116 4.437 4.320 0.001 0.000 0.194 85 K C 0.705 177.265 176.600 -0.067 0.000 1.023 85 K CA 0.714 56.931 56.287 -0.115 0.000 1.094 85 K CB 0.748 33.155 32.500 -0.155 0.000 0.841 85 K HN 0.502 nan 8.250 nan 0.000 0.523 86 G N 2.185 110.953 108.800 -0.053 0.000 2.176 86 G HA2 -0.251 3.710 3.960 0.001 0.000 0.252 86 G HA3 -0.251 3.710 3.960 0.001 0.000 0.252 86 G C -0.007 174.907 174.900 0.022 0.000 1.024 86 G CA -0.032 45.063 45.100 -0.007 0.000 0.755 86 G HN 0.286 nan 8.290 nan 0.000 0.507 87 I N 1.029 121.601 120.570 0.004 0.000 2.321 87 I HA 0.611 4.782 4.170 0.001 0.000 0.291 87 I C 0.783 177.021 176.117 0.202 0.000 0.998 87 I CA -0.476 60.870 61.300 0.077 0.000 1.227 87 I CB 1.637 39.644 38.000 0.012 0.000 1.368 87 I HN 0.285 nan 8.210 nan 0.000 0.466 88 A N 5.151 128.127 122.820 0.260 0.000 2.279 88 A HA 0.459 4.780 4.320 0.001 0.000 0.303 88 A C 1.178 179.010 177.584 0.413 0.000 1.108 88 A CA -0.504 51.709 52.037 0.295 0.000 0.830 88 A CB 0.841 19.937 19.000 0.160 0.000 1.106 88 A HN 0.795 nan 8.150 nan 0.000 0.493 89 R N 0.198 120.793 120.500 0.159 0.000 2.117 89 R HA -0.134 4.206 4.340 0.001 0.000 0.243 89 R C 0.358 176.589 176.300 -0.116 0.000 1.143 89 R CA 2.454 58.480 56.100 -0.122 0.000 0.968 89 R CB -0.191 29.840 30.300 -0.447 0.000 0.863 89 R HN 0.777 nan 8.270 nan 0.000 0.444 90 D N 0.348 120.744 120.400 -0.007 0.000 2.340 90 D HA 0.026 4.667 4.640 0.001 0.000 0.220 90 D C -0.504 175.864 176.300 0.114 0.000 1.039 90 D CA 0.186 54.191 54.000 0.008 0.000 0.866 90 D CB -0.158 40.650 40.800 0.013 0.000 0.913 90 D HN 0.190 nan 8.370 nan 0.000 0.523 91 D N 0.586 121.127 120.400 0.235 0.000 2.399 91 D HA 0.045 4.686 4.640 0.001 0.000 0.241 91 D C 0.253 176.765 176.300 0.354 0.000 1.133 91 D CA 0.484 54.655 54.000 0.285 0.000 0.890 91 D CB 0.760 41.741 40.800 0.301 0.000 1.201 91 D HN -0.183 nan 8.370 nan 0.000 0.432 92 T N 1.379 116.087 114.554 0.257 0.000 2.779 92 T HA 0.264 4.615 4.350 0.001 0.000 0.296 92 T C 0.044 174.869 174.700 0.207 0.000 0.938 92 T CA -0.430 61.813 62.100 0.238 0.000 1.119 92 T CB 0.444 69.448 68.868 0.227 0.000 0.891 92 T HN -0.027 nan 8.240 nan 0.000 0.526 93 V N 5.287 125.298 119.914 0.162 0.000 2.347 93 V HA 0.317 4.438 4.120 0.001 0.000 0.280 93 V C 0.093 176.182 176.094 -0.008 0.000 1.021 93 V CA -0.734 61.584 62.300 0.030 0.000 0.847 93 V CB 1.509 33.245 31.823 -0.146 0.000 0.990 93 V HN 0.639 nan 8.190 nan 0.000 0.444 94 V N 7.148 127.080 119.914 0.031 0.000 2.347 94 V HA 0.489 4.610 4.120 0.001 0.000 0.280 94 V C -0.017 176.098 176.094 0.035 0.000 1.021 94 V CA -0.265 62.060 62.300 0.041 0.000 0.847 94 V CB 1.448 33.342 31.823 0.118 0.000 0.990 94 V HN 0.665 nan 8.190 nan 0.000 0.444 95 I N 6.474 127.040 120.570 -0.007 0.000 2.460 95 I HA 0.642 4.812 4.170 0.001 0.000 0.298 95 I C -0.580 175.601 176.117 0.107 0.000 0.989 95 I CA -0.744 60.551 61.300 -0.009 0.000 1.173 95 I CB 1.608 39.529 38.000 -0.132 0.000 1.338 95 I HN 0.755 nan 8.210 nan 0.000 0.456 96 Y N 3.102 123.380 120.300 -0.037 0.000 2.625 96 Y HA 0.950 5.500 4.550 0.001 0.000 0.338 96 Y C -0.422 175.490 175.900 0.019 0.000 1.123 96 Y CA -0.796 57.294 58.100 -0.017 0.000 1.046 96 Y CB 1.785 40.217 38.460 -0.048 0.000 1.299 96 Y HN 0.736 nan 8.280 nan 0.000 0.464 97 G N 0.564 109.351 108.800 -0.021 0.000 2.342 97 G HA2 0.377 4.338 3.960 0.001 0.000 0.297 97 G HA3 0.377 4.338 3.960 0.001 0.000 0.297 97 G C -1.898 173.033 174.900 0.052 0.000 1.313 97 G CA -0.403 44.651 45.100 -0.078 0.000 0.830 97 G HN 0.956 nan 8.290 nan 0.000 0.506 98 D N -0.518 119.904 120.400 0.036 0.000 2.376 98 D HA 0.269 4.910 4.640 0.001 0.000 0.268 98 D C 0.089 176.330 176.300 -0.097 0.000 1.252 98 D CA -0.270 53.730 54.000 0.001 0.000 1.041 98 D CB 0.151 40.955 40.800 0.006 0.000 1.109 98 D HN 0.428 nan 8.370 nan 0.000 0.552 99 K N -0.757 119.501 120.400 -0.237 0.000 3.311 99 K HA -0.168 4.153 4.320 0.001 0.000 0.270 99 K C -0.133 175.862 176.600 -1.009 0.000 0.927 99 K CA 0.926 56.804 56.287 -0.682 0.000 0.706 99 K CB -2.331 29.742 32.500 -0.711 0.000 1.418 99 K HN 0.592 nan 8.250 nan 0.000 0.459 100 S N -0.787 114.606 115.700 -0.512 0.000 3.587 100 S HA -0.229 4.241 4.470 0.001 0.000 0.337 100 S C 0.490 174.971 174.600 -0.198 0.000 1.119 100 S CA 0.960 58.961 58.200 -0.331 0.000 0.976 100 S CB -0.843 62.193 63.200 -0.274 0.000 0.922 100 S HN 0.618 nan 8.310 nan 0.000 0.503 101 N N -2.033 116.597 118.700 -0.117 0.000 2.800 101 N HA -0.178 4.562 4.740 0.001 0.000 0.250 101 N C 0.625 176.226 175.510 0.151 0.000 1.078 101 N CA 1.391 54.465 53.050 0.041 0.000 0.804 101 N CB -1.519 36.995 38.487 0.044 0.000 1.135 101 N HN 0.664 nan 8.380 nan 0.000 0.565 102 W N -0.284 120.935 121.300 -0.135 0.000 2.317 102 W HA -0.111 4.549 4.660 0.001 0.000 0.318 102 W C 2.045 178.343 176.519 -0.368 0.000 1.227 102 W CA 1.078 58.192 57.345 -0.386 0.000 1.269 102 W CB -1.411 27.600 29.460 -0.749 0.000 1.155 102 W HN 0.406 nan 8.180 nan 0.000 0.484 103 W N -0.334 121.081 121.300 0.192 0.000 2.518 103 W HA 0.143 4.804 4.660 0.001 0.000 0.273 103 W C 2.574 179.177 176.519 0.139 0.000 1.247 103 W CA 1.534 58.965 57.345 0.145 0.000 1.288 103 W CB -1.130 28.402 29.460 0.119 0.000 1.107 103 W HN -0.170 nan 8.180 nan 0.000 0.586 104 A N 0.782 123.752 122.820 0.249 0.000 1.877 104 A HA -0.063 4.258 4.320 0.001 0.000 0.216 104 A C 2.134 179.784 177.584 0.111 0.000 1.186 104 A CA 2.321 54.434 52.037 0.127 0.000 0.620 104 A CB -1.239 17.797 19.000 0.059 0.000 0.822 104 A HN 0.165 nan 8.150 nan 0.000 0.443 105 A N -1.741 121.139 122.820 0.100 0.000 1.933 105 A HA -0.117 4.204 4.320 0.001 0.000 0.218 105 A C 2.167 179.893 177.584 0.237 0.000 1.175 105 A CA 1.682 53.780 52.037 0.101 0.000 0.628 105 A CB -0.756 18.300 19.000 0.094 0.000 0.814 105 A HN 0.578 nan 8.150 nan 0.000 0.444 106 Y N 0.369 120.693 120.300 0.039 0.000 2.181 106 Y HA -0.093 4.457 4.550 0.001 0.000 0.288 106 Y C 2.850 178.953 175.900 0.339 0.000 1.146 106 Y CA 0.544 58.676 58.100 0.055 0.000 1.164 106 Y CB -0.982 37.335 38.460 -0.238 0.000 0.982 106 Y HN 0.339 nan 8.280 nan 0.000 0.515 107 A N 0.010 123.121 122.820 0.484 0.000 1.902 107 A HA -0.202 4.119 4.320 0.001 0.000 0.217 107 A C 2.429 180.220 177.584 0.345 0.000 1.181 107 A CA 1.630 53.922 52.037 0.426 0.000 0.623 107 A CB -1.274 17.894 19.000 0.280 0.000 0.818 107 A HN 0.539 nan 8.150 nan 0.000 0.443 108 L N -1.832 119.517 121.223 0.210 0.000 2.013 108 L HA -0.216 4.125 4.340 0.001 0.000 0.212 108 L C 2.401 179.477 176.870 0.343 0.000 1.073 108 L CA 2.379 57.336 54.840 0.194 0.000 0.753 108 L CB -0.334 41.844 42.059 0.198 0.000 0.890 108 L HN 0.704 nan 8.230 nan 0.000 0.432 109 W N -0.307 121.069 121.300 0.127 0.000 2.338 109 W HA -0.219 4.441 4.660 0.001 0.000 0.304 109 W C 2.191 178.654 176.519 -0.093 0.000 1.212 109 W CA 2.278 59.547 57.345 -0.128 0.000 1.264 109 W CB -0.388 28.897 29.460 -0.291 0.000 1.142 109 W HN -0.043 nan 8.180 nan 0.000 0.512 110 V N 0.515 120.525 119.914 0.160 0.000 2.343 110 V HA -0.316 3.804 4.120 0.001 0.000 0.247 110 V C 2.130 178.200 176.094 -0.039 0.000 1.051 110 V CA 1.931 64.148 62.300 -0.138 0.000 1.036 110 V CB -1.219 30.634 31.823 0.050 0.000 0.654 110 V HN 0.080 nan 8.190 nan 0.000 0.451 111 F N 1.152 121.112 119.950 0.017 0.000 2.154 111 F HA -0.212 4.316 4.527 0.001 0.000 0.301 111 F C 2.583 178.384 175.800 0.001 0.000 1.087 111 F CA 2.103 60.158 58.000 0.091 0.000 1.274 111 F CB -1.220 37.900 39.000 0.200 0.000 1.009 111 F HN 0.123 nan 8.300 nan 0.000 0.485 112 T N 0.404 115.024 114.554 0.111 0.000 2.867 112 T HA -0.134 4.216 4.350 0.001 0.000 0.268 112 T C 2.243 176.785 174.700 -0.262 0.000 1.057 112 T CA 0.935 63.030 62.100 -0.010 0.000 1.136 112 T CB -0.466 68.417 68.868 0.026 0.000 0.874 112 T HN 0.178 nan 8.240 nan 0.000 0.466 113 L N -0.204 120.678 121.223 -0.569 0.000 2.081 113 L HA -0.074 4.267 4.340 0.001 0.000 0.212 113 L C 1.572 177.982 176.870 -0.766 0.000 1.080 113 L CA 1.418 55.775 54.840 -0.805 0.000 0.754 113 L CB -0.517 40.840 42.059 -1.169 0.000 0.893 113 L HN 0.268 nan 8.230 nan 0.000 0.433 114 F N -0.438 119.241 119.950 -0.451 0.000 2.660 114 F HA 0.289 4.816 4.527 0.001 0.000 0.302 114 F C 1.674 177.395 175.800 -0.132 0.000 1.103 114 F CA 0.359 58.115 58.000 -0.408 0.000 1.340 114 F CB -0.228 38.186 39.000 -0.976 0.000 1.048 114 F HN 0.116 nan 8.300 nan 0.000 0.551 115 G N 0.138 108.959 108.800 0.035 0.000 2.168 115 G HA2 -0.381 3.580 3.960 0.001 0.000 0.257 115 G HA3 -0.381 3.580 3.960 0.001 0.000 0.257 115 G C 0.174 175.180 174.900 0.178 0.000 0.997 115 G CA 0.164 45.316 45.100 0.086 0.000 0.708 115 G HN 0.551 nan 8.290 nan 0.000 0.520 116 H N 0.200 119.409 119.070 0.232 0.000 3.046 116 H HA 0.500 5.057 4.556 0.001 0.000 0.303 116 H C 1.528 177.006 175.328 0.251 0.000 1.002 116 H CA 1.066 57.312 56.048 0.330 0.000 1.460 116 H CB 0.963 31.056 29.762 0.551 0.000 1.493 116 H HN 0.281 nan 8.280 nan 0.000 0.559 117 A N 3.646 126.517 122.820 0.085 0.000 1.855 117 A HA -0.055 4.265 4.320 0.001 0.000 0.213 117 A C 0.897 178.582 177.584 0.169 0.000 1.195 117 A CA 1.135 53.233 52.037 0.101 0.000 0.610 117 A CB 0.114 19.116 19.000 0.004 0.000 0.837 117 A HN 0.739 nan 8.150 nan 0.000 0.444 118 D N 0.508 121.044 120.400 0.227 0.000 2.485 118 D HA 0.442 5.082 4.640 0.001 0.000 0.221 118 D C -1.234 175.231 176.300 0.276 0.000 1.112 118 D CA -0.020 54.101 54.000 0.202 0.000 0.911 118 D CB 0.535 41.428 40.800 0.155 0.000 1.019 118 D HN -0.018 nan 8.370 nan 0.000 0.516 119 V N 4.550 124.578 119.914 0.190 0.000 2.487 119 V HA 0.592 4.712 4.120 0.001 0.000 0.298 119 V C 0.274 176.389 176.094 0.035 0.000 1.028 119 V CA -0.847 61.511 62.300 0.097 0.000 0.860 119 V CB 1.819 33.700 31.823 0.096 0.000 0.991 119 V HN 0.315 nan 8.190 nan 0.000 0.427 120 R N 3.876 124.374 120.500 -0.004 0.000 2.837 120 R HA 0.786 5.127 4.340 0.001 0.000 0.271 120 R C -1.498 174.782 176.300 -0.034 0.000 0.993 120 R CA -0.937 55.157 56.100 -0.009 0.000 0.931 120 R CB 2.334 32.602 30.300 -0.054 0.000 1.206 120 R HN 0.507 nan 8.270 nan 0.000 0.474 121 L N 1.940 123.133 121.223 -0.051 0.000 2.325 121 L HA 0.407 4.748 4.340 0.001 0.000 0.278 121 L C -0.507 176.384 176.870 0.035 0.000 1.023 121 L CA -1.209 53.595 54.840 -0.061 0.000 0.811 121 L CB 1.461 43.383 42.059 -0.229 0.000 1.249 121 L HN 0.329 nan 8.230 nan 0.000 0.431 122 L N 3.444 124.716 121.223 0.082 0.000 2.369 122 L HA 0.186 4.526 4.340 0.001 0.000 0.279 122 L C 0.220 177.170 176.870 0.133 0.000 1.108 122 L CA 0.218 55.127 54.840 0.114 0.000 0.852 122 L CB 0.118 42.240 42.059 0.105 0.000 1.169 122 L HN 0.467 nan 8.230 nan 0.000 0.452 123 N N 4.109 122.901 118.700 0.154 0.000 2.434 123 N HA 0.282 5.022 4.740 0.001 0.000 0.268 123 N C 1.078 176.658 175.510 0.117 0.000 1.256 123 N CA 1.285 54.435 53.050 0.168 0.000 0.914 123 N CB 0.533 39.147 38.487 0.212 0.000 1.088 123 N HN 0.876 nan 8.380 nan 0.000 0.478 124 G N 1.737 110.559 108.800 0.036 0.000 2.195 124 G HA2 -0.142 3.819 3.960 0.001 0.000 0.246 124 G HA3 -0.142 3.819 3.960 0.001 0.000 0.246 124 G C 0.787 175.733 174.900 0.078 0.000 0.984 124 G CA 0.340 45.464 45.100 0.040 0.000 0.633 124 G HN 1.319 nan 8.290 nan 0.000 0.525 125 G N -0.151 108.716 108.800 0.112 0.000 2.578 125 G HA2 -0.267 3.694 3.960 0.001 0.000 0.275 125 G HA3 -0.267 3.694 3.960 0.001 0.000 0.275 125 G C 0.878 175.921 174.900 0.239 0.000 1.271 125 G CA 1.402 46.606 45.100 0.174 0.000 0.941 125 G HN 1.261 nan 8.290 nan 0.000 0.564 126 R N -0.189 120.498 120.500 0.311 0.000 2.081 126 R HA -0.084 4.256 4.340 0.001 0.000 0.235 126 R C 2.125 178.572 176.300 0.244 0.000 1.131 126 R CA 2.212 58.512 56.100 0.334 0.000 0.960 126 R CB -0.473 30.025 30.300 0.331 0.000 0.856 126 R HN 0.598 nan 8.270 nan 0.000 0.436 127 D N 0.713 121.209 120.400 0.159 0.000 2.144 127 D HA -0.161 4.480 4.640 0.001 0.000 0.200 127 D C 1.822 178.195 176.300 0.121 0.000 0.978 127 D CA 0.760 54.828 54.000 0.114 0.000 0.833 127 D CB -0.165 40.669 40.800 0.055 0.000 0.961 127 D HN 0.182 nan 8.370 nan 0.000 0.470 128 L N 0.263 121.565 121.223 0.133 0.000 2.093 128 L HA -0.078 4.262 4.340 0.001 0.000 0.208 128 L C 2.086 179.040 176.870 0.141 0.000 1.085 128 L CA 1.370 56.279 54.840 0.116 0.000 0.755 128 L CB -0.424 41.702 42.059 0.112 0.000 0.904 128 L HN 0.190 nan 8.230 nan 0.000 0.435 129 W N -0.037 121.267 121.300 0.008 0.000 2.335 129 W HA -0.260 4.401 4.660 0.001 0.000 0.311 129 W C 2.125 178.641 176.519 -0.005 0.000 1.213 129 W CA 2.002 59.339 57.345 -0.013 0.000 1.274 129 W CB -0.237 29.190 29.460 -0.055 0.000 1.148 129 W HN 0.198 nan 8.180 nan 0.000 0.498 130 L N 0.636 121.995 121.223 0.227 0.000 2.056 130 L HA -0.154 4.187 4.340 0.001 0.000 0.207 130 L C 2.853 179.739 176.870 0.026 0.000 1.078 130 L CA 1.326 56.237 54.840 0.117 0.000 0.749 130 L CB -1.312 40.829 42.059 0.138 0.000 0.901 130 L HN -0.113 nan 8.230 nan 0.000 0.433 131 A N -0.071 122.768 122.820 0.031 0.000 1.940 131 A HA -0.205 4.116 4.320 0.001 0.000 0.219 131 A C 1.971 179.534 177.584 -0.035 0.000 1.176 131 A CA 1.566 53.605 52.037 0.004 0.000 0.631 131 A CB -0.381 18.629 19.000 0.017 0.000 0.814 131 A HN 0.487 nan 8.150 nan 0.000 0.446 132 E N -1.103 119.052 120.200 -0.075 0.000 2.465 132 E HA 0.130 4.480 4.350 0.001 0.000 0.191 132 E C -0.222 176.270 176.600 -0.180 0.000 1.053 132 E CA -0.272 56.052 56.400 -0.127 0.000 0.869 132 E CB 0.027 29.632 29.700 -0.159 0.000 0.977 132 E HN 0.488 nan 8.360 nan 0.000 0.483 133 R N 0.851 121.260 120.500 -0.151 0.000 3.641 133 R HA -0.202 4.139 4.340 0.001 0.000 0.286 133 R C -0.207 175.961 176.300 -0.220 0.000 1.153 133 R CA 0.479 56.497 56.100 -0.136 0.000 0.775 133 R CB -1.720 28.526 30.300 -0.091 0.000 1.215 133 R HN 0.166 nan 8.270 nan 0.000 0.474 134 R N 1.033 121.274 120.500 -0.433 0.000 2.649 134 R HA 0.152 4.492 4.340 0.001 0.000 0.270 134 R C 0.504 176.657 176.300 -0.245 0.000 1.105 134 R CA -0.643 55.084 56.100 -0.622 0.000 1.193 134 R CB 0.401 29.732 30.300 -1.616 0.000 1.120 134 R HN 0.168 nan 8.270 nan 0.000 0.561 135 E N 1.265 121.439 120.200 -0.043 0.000 2.376 135 E HA -0.004 4.347 4.350 0.001 0.000 0.266 135 E C -0.648 176.157 176.600 0.341 0.000 1.009 135 E CA 0.107 56.591 56.400 0.140 0.000 0.902 135 E CB 0.710 30.482 29.700 0.120 0.000 0.972 135 E HN 0.566 nan 8.360 nan 0.000 0.439 136 T N 0.727 115.385 114.554 0.174 0.000 2.926 136 T HA 0.607 4.958 4.350 0.001 0.000 0.289 136 T C -0.163 174.508 174.700 -0.048 0.000 1.054 136 T CA -0.815 61.337 62.100 0.086 0.000 1.015 136 T CB 1.994 70.895 68.868 0.055 0.000 1.167 136 T HN 0.376 nan 8.240 nan 0.000 0.526 137 T N -0.486 113.935 114.554 -0.221 0.000 2.821 137 T HA 0.512 4.862 4.350 0.001 0.000 0.306 137 T C -0.053 174.312 174.700 -0.558 0.000 1.313 137 T CA -0.789 61.147 62.100 -0.272 0.000 1.012 137 T CB 1.297 70.072 68.868 -0.156 0.000 1.298 137 T HN 0.582 nan 8.240 nan 0.000 0.502 138 L N 1.030 122.054 121.223 -0.331 0.000 2.585 138 L HA 0.326 4.666 4.340 0.001 0.000 0.226 138 L C 0.205 177.013 176.870 -0.104 0.000 1.113 138 L CA -0.103 54.567 54.840 -0.283 0.000 0.876 138 L CB 0.110 42.093 42.059 -0.126 0.000 1.072 138 L HN 0.543 nan 8.230 nan 0.000 0.468 139 D N 1.125 121.491 120.400 -0.057 0.000 2.458 139 D HA 0.108 4.749 4.640 0.001 0.000 0.243 139 D C -0.104 176.337 176.300 0.237 0.000 1.146 139 D CA 0.401 54.446 54.000 0.074 0.000 0.877 139 D CB 1.702 42.534 40.800 0.054 0.000 1.176 139 D HN -0.223 nan 8.370 nan 0.000 0.461 140 V N 4.639 124.672 119.914 0.199 0.000 2.394 140 V HA 0.259 4.380 4.120 0.001 0.000 0.282 140 V C -1.839 174.339 176.094 0.140 0.000 1.031 140 V CA -1.556 60.875 62.300 0.218 0.000 0.881 140 V CB 1.180 33.123 31.823 0.199 0.000 0.982 140 V HN 0.435 nan 8.190 nan 0.000 0.451 141 P HA 0.131 nan 4.420 nan 0.000 0.266 141 P C 0.871 178.203 177.300 0.054 0.000 1.195 141 P CA 0.060 63.209 63.100 0.082 0.000 0.768 141 P CB 0.533 32.277 31.700 0.073 0.000 0.838 142 T N -1.294 113.285 114.554 0.042 0.000 3.015 142 T HA 0.057 4.408 4.350 0.001 0.000 0.250 142 T C 0.735 175.445 174.700 0.018 0.000 1.057 142 T CA -0.154 61.962 62.100 0.028 0.000 1.066 142 T CB -0.064 68.820 68.868 0.027 0.000 0.959 142 T HN 0.269 nan 8.240 nan 0.000 0.488 143 K N 3.402 123.815 120.400 0.022 0.000 2.491 143 K HA 0.108 4.429 4.320 0.001 0.000 0.279 143 K C -0.255 176.349 176.600 0.007 0.000 1.026 143 K CA 0.397 56.695 56.287 0.018 0.000 1.070 143 K CB 0.155 32.670 32.500 0.026 0.000 0.887 143 K HN 0.513 nan 8.250 nan 0.000 0.481 144 T N 0.798 115.354 114.554 0.003 0.000 2.932 144 T HA 0.580 4.930 4.350 0.001 0.000 0.289 144 T C -0.156 174.546 174.700 0.003 0.000 1.039 144 T CA -1.003 61.093 62.100 -0.006 0.000 1.024 144 T CB 1.264 70.123 68.868 -0.015 0.000 1.090 144 T HN 0.578 nan 8.240 nan 0.000 0.496 145 C N 0.469 119.771 119.300 0.002 0.000 2.973 145 C HA 0.961 5.422 4.460 0.001 0.000 0.329 145 C C 0.466 175.465 174.990 0.015 0.000 1.327 145 C CA -0.538 58.492 59.018 0.019 0.000 1.632 145 C CB 1.899 29.665 27.740 0.042 0.000 2.098 145 C HN 1.140 nan 8.230 nan 0.000 0.469 146 T N -1.441 113.128 114.554 0.026 0.000 2.883 146 T HA 0.606 4.956 4.350 0.001 0.000 0.296 146 T C 0.465 175.190 174.700 0.042 0.000 1.117 146 T CA 0.987 63.103 62.100 0.026 0.000 1.006 146 T CB 1.287 70.163 68.868 0.013 0.000 1.191 146 T HN 1.919 nan 8.240 nan 0.000 0.508 147 G N 1.124 109.951 108.800 0.045 0.000 2.157 147 G HA2 -0.225 3.736 3.960 0.001 0.000 0.239 147 G HA3 -0.225 3.736 3.960 0.001 0.000 0.239 147 G C -0.045 174.883 174.900 0.046 0.000 0.982 147 G CA 0.185 45.306 45.100 0.035 0.000 0.650 147 G HN 0.882 nan 8.290 nan 0.000 0.527 148 Y N 3.391 123.680 120.300 -0.019 0.000 2.721 148 Y HA 0.375 4.926 4.550 0.001 0.000 0.329 148 Y C -1.121 174.778 175.900 -0.001 0.000 1.211 148 Y CA -0.491 57.602 58.100 -0.012 0.000 1.512 148 Y CB 0.633 39.061 38.460 -0.054 0.000 1.249 148 Y HN 0.169 nan 8.280 nan 0.000 0.549 149 P HA 0.000 nan 4.420 nan 0.000 0.271 149 P C -0.987 176.386 177.300 0.122 0.000 1.216 149 P CA -0.081 62.985 63.100 -0.056 0.000 0.776 149 P CB 1.008 32.614 31.700 -0.156 0.000 0.881 150 V N 4.349 124.322 119.914 0.099 0.000 2.387 150 V HA 0.103 4.224 4.120 0.001 0.000 0.260 150 V C 0.990 177.151 176.094 0.112 0.000 1.054 150 V CA -0.187 62.185 62.300 0.121 0.000 0.967 150 V CB 0.557 32.426 31.823 0.077 0.000 1.036 150 V HN 0.437 nan 8.190 nan 0.000 0.481 151 V N 3.033 123.048 119.914 0.169 0.000 2.975 151 V HA 0.671 4.792 4.120 0.001 0.000 0.318 151 V C -0.145 176.033 176.094 0.141 0.000 1.077 151 V CA -1.095 61.291 62.300 0.143 0.000 1.000 151 V CB 1.810 33.733 31.823 0.167 0.000 1.066 151 V HN 0.683 nan 8.190 nan 0.000 0.452 152 Q N 2.205 122.052 119.800 0.079 0.000 2.286 152 Q HA 0.251 4.592 4.340 0.001 0.000 0.267 152 Q C 0.090 176.089 176.000 -0.001 0.000 1.028 152 Q CA 0.446 56.274 55.803 0.042 0.000 0.901 152 Q CB 0.347 29.092 28.738 0.012 0.000 1.183 152 Q HN 0.821 nan 8.270 nan 0.000 0.392 153 R N 3.812 124.287 120.500 -0.043 0.000 2.449 153 R HA 0.052 4.392 4.340 0.001 0.000 0.296 153 R C -0.692 175.458 176.300 -0.249 0.000 1.047 153 R CA 0.057 55.966 56.100 -0.320 0.000 1.018 153 R CB 0.318 30.357 30.300 -0.434 0.000 0.962 153 R HN 0.581 nan 8.270 nan 0.000 0.428 154 N N 3.255 121.767 118.700 -0.314 0.000 2.936 154 N HA 0.078 4.819 4.740 0.001 0.000 0.243 154 N C -0.678 174.701 175.510 -0.219 0.000 1.149 154 N CA -0.378 52.556 53.050 -0.193 0.000 0.914 154 N CB 0.980 39.382 38.487 -0.142 0.000 1.179 154 N HN 0.526 nan 8.380 nan 0.000 0.502 155 D N 1.291 121.605 120.400 -0.143 0.000 2.091 155 D HA -0.037 4.603 4.640 0.001 0.000 0.199 155 D C 1.811 178.092 176.300 -0.032 0.000 0.980 155 D CA 1.241 55.180 54.000 -0.102 0.000 0.831 155 D CB -0.230 40.642 40.800 0.120 0.000 0.987 155 D HN 0.558 nan 8.370 nan 0.000 0.460 156 A N 1.526 124.377 122.820 0.053 0.000 1.940 156 A HA -0.190 4.130 4.320 0.001 0.000 0.221 156 A C -0.122 177.499 177.584 0.063 0.000 1.190 156 A CA 1.855 53.946 52.037 0.090 0.000 0.647 156 A CB -1.742 17.310 19.000 0.088 0.000 0.821 156 A HN 0.243 nan 8.150 nan 0.000 0.457 157 P HA -0.082 nan 4.420 nan 0.000 0.218 157 P C 1.195 178.570 177.300 0.126 0.000 1.149 157 P CA 1.495 64.632 63.100 0.062 0.000 0.817 157 P CB -0.064 31.659 31.700 0.039 0.000 0.785 158 I N -6.561 114.067 120.570 0.097 0.000 4.338 158 I HA 0.357 4.528 4.170 0.001 0.000 0.329 158 I C 0.485 176.767 176.117 0.275 0.000 1.378 158 I CA -0.451 60.989 61.300 0.233 0.000 1.170 158 I CB 0.627 38.657 38.000 0.050 0.000 1.206 158 I HN -0.329 nan 8.210 nan 0.000 0.432 159 R N 2.334 122.914 120.500 0.134 0.000 2.534 159 R HA 0.815 5.155 4.340 0.001 0.000 0.301 159 R C -1.126 175.128 176.300 -0.077 0.000 0.961 159 R CA -0.397 55.778 56.100 0.125 0.000 0.871 159 R CB 2.019 32.305 30.300 -0.023 0.000 1.170 159 R HN 0.299 nan 8.270 nan 0.000 0.446 160 A N 4.341 127.133 122.820 -0.047 0.000 2.317 160 A HA 0.648 4.968 4.320 0.001 0.000 0.327 160 A C -1.205 176.336 177.584 -0.072 0.000 1.178 160 A CA -0.550 51.469 52.037 -0.030 0.000 0.817 160 A CB 0.558 19.607 19.000 0.082 0.000 1.189 160 A HN 0.597 nan 8.150 nan 0.000 0.489 161 F N 0.475 120.555 119.950 0.217 0.000 2.457 161 F HA 0.518 5.046 4.527 0.001 0.000 0.330 161 F C 1.810 177.674 175.800 0.107 0.000 1.069 161 F CA -0.731 57.415 58.000 0.245 0.000 1.009 161 F CB 1.090 40.190 39.000 0.166 0.000 1.276 161 F HN 0.832 nan 8.300 nan 0.000 0.492 162 R N 0.594 121.335 120.500 0.402 0.000 2.133 162 R HA -0.231 4.109 4.340 0.001 0.000 0.245 162 R C 1.182 177.551 176.300 0.115 0.000 1.137 162 R CA 2.598 58.814 56.100 0.194 0.000 0.947 162 R CB -0.405 30.020 30.300 0.209 0.000 0.865 162 R HN 0.703 nan 8.270 nan 0.000 0.437 163 D N 0.343 120.815 120.400 0.120 0.000 2.178 163 D HA -0.126 4.514 4.640 0.001 0.000 0.201 163 D C 1.498 177.847 176.300 0.081 0.000 0.980 163 D CA 1.083 55.129 54.000 0.077 0.000 0.842 163 D CB -0.393 40.438 40.800 0.052 0.000 0.948 163 D HN 0.334 nan 8.370 nan 0.000 0.472 164 D N 0.201 120.667 120.400 0.110 0.000 2.144 164 D HA -0.099 4.542 4.640 0.001 0.000 0.199 164 D C 2.285 178.599 176.300 0.024 0.000 0.984 164 D CA 0.491 54.542 54.000 0.086 0.000 0.834 164 D CB -0.124 40.753 40.800 0.128 0.000 0.955 164 D HN 0.121 nan 8.370 nan 0.000 0.465 165 V N 1.101 120.987 119.914 -0.047 0.000 2.307 165 V HA -0.180 3.940 4.120 0.001 0.000 0.245 165 V C 2.702 178.791 176.094 -0.008 0.000 1.045 165 V CA 0.936 63.156 62.300 -0.133 0.000 1.024 165 V CB -0.522 31.029 31.823 -0.452 0.000 0.651 165 V HN 0.146 nan 8.190 nan 0.000 0.449 166 L N 0.346 121.639 121.223 0.117 0.000 2.081 166 L HA -0.215 4.126 4.340 0.001 0.000 0.212 166 L C 2.676 179.593 176.870 0.079 0.000 1.080 166 L CA 1.673 56.608 54.840 0.158 0.000 0.754 166 L CB -0.700 41.436 42.059 0.128 0.000 0.893 166 L HN 0.377 nan 8.230 nan 0.000 0.433 167 A N 0.561 123.414 122.820 0.055 0.000 1.930 167 A HA -0.132 4.189 4.320 0.001 0.000 0.217 167 A C 1.949 179.555 177.584 0.037 0.000 1.175 167 A CA 1.656 53.718 52.037 0.043 0.000 0.627 167 A CB -0.569 18.456 19.000 0.042 0.000 0.815 167 A HN 0.514 nan 8.150 nan 0.000 0.443 168 I N -2.153 118.436 120.570 0.031 0.000 3.793 168 I HA 0.256 4.427 4.170 0.001 0.000 0.315 168 I C 0.049 176.185 176.117 0.030 0.000 1.275 168 I CA -0.168 61.149 61.300 0.029 0.000 1.214 168 I CB -0.531 37.485 38.000 0.028 0.000 1.018 168 I HN 0.034 nan 8.210 nan 0.000 0.439 169 L N 3.295 124.537 121.223 0.032 0.000 2.562 169 L HA 0.283 4.624 4.340 0.001 0.000 0.271 169 L C 1.493 178.389 176.870 0.044 0.000 1.167 169 L CA 0.850 55.712 54.840 0.037 0.000 0.917 169 L CB -0.420 41.669 42.059 0.051 0.000 1.187 169 L HN 0.675 nan 8.230 nan 0.000 0.482 170 G N 2.564 111.393 108.800 0.048 0.000 2.268 170 G HA2 -0.344 3.617 3.960 0.001 0.000 0.240 170 G HA3 -0.344 3.617 3.960 0.001 0.000 0.240 170 G C 0.909 175.836 174.900 0.045 0.000 1.010 170 G CA 0.489 45.618 45.100 0.048 0.000 0.618 170 G HN 0.749 nan 8.290 nan 0.000 0.516 171 A N -1.038 121.807 122.820 0.042 0.000 1.984 171 A HA 0.542 4.863 4.320 0.001 0.000 0.214 171 A C 1.213 178.821 177.584 0.041 0.000 1.173 171 A CA 1.765 53.825 52.037 0.038 0.000 0.673 171 A CB 0.078 19.098 19.000 0.033 0.000 0.830 171 A HN 0.442 nan 8.150 nan 0.000 0.453 172 Q N -0.819 119.009 119.800 0.048 0.000 2.456 172 Q HA 0.436 4.777 4.340 0.001 0.000 0.283 172 Q C -3.012 173.034 176.000 0.077 0.000 1.084 172 Q CA -2.352 53.483 55.803 0.053 0.000 0.801 172 Q CB 1.004 29.768 28.738 0.043 0.000 1.434 172 Q HN 0.010 nan 8.270 nan 0.000 0.419 173 P HA 0.153 nan 4.420 nan 0.000 0.267 173 P C -0.874 176.510 177.300 0.139 0.000 1.205 173 P CA -0.283 62.910 63.100 0.154 0.000 0.765 173 P CB 0.312 32.123 31.700 0.185 0.000 0.828 174 L N 5.389 126.706 121.223 0.156 0.000 2.349 174 L HA 0.517 4.858 4.340 0.001 0.000 0.278 174 L C -1.151 175.832 176.870 0.187 0.000 0.996 174 L CA -0.353 54.590 54.840 0.171 0.000 0.825 174 L CB 0.885 43.034 42.059 0.150 0.000 1.243 174 L HN 0.247 nan 8.230 nan 0.000 0.412 175 I N 4.365 125.034 120.570 0.165 0.000 2.382 175 I HA 0.329 4.500 4.170 0.001 0.000 0.286 175 I C -0.790 175.237 176.117 -0.149 0.000 1.002 175 I CA -0.624 60.717 61.300 0.067 0.000 1.135 175 I CB 1.710 39.782 38.000 0.120 0.000 1.288 175 I HN 0.507 nan 8.210 nan 0.000 0.448 176 D N 6.159 126.402 120.400 -0.260 0.000 2.313 176 D HA 0.183 4.824 4.640 0.001 0.000 0.239 176 D C 0.608 176.757 176.300 -0.253 0.000 1.142 176 D CA -0.227 53.417 54.000 -0.594 0.000 0.847 176 D CB 2.040 42.682 40.800 -0.262 0.000 1.082 176 D HN 0.397 nan 8.370 nan 0.000 0.480 177 V N 1.927 121.676 119.914 -0.275 0.000 3.542 177 V HA 0.346 4.467 4.120 0.001 0.000 0.296 177 V C 0.973 177.062 176.094 -0.009 0.000 1.364 177 V CA -0.260 61.980 62.300 -0.099 0.000 1.118 177 V CB -0.434 31.357 31.823 -0.053 0.000 0.972 177 V HN 0.249 nan 8.190 nan 0.000 0.430 178 R N 1.602 122.087 120.500 -0.026 0.000 2.697 178 R HA 0.473 4.814 4.340 0.001 0.000 0.262 178 R C 0.854 177.261 176.300 0.178 0.000 1.255 178 R CA 0.405 56.513 56.100 0.013 0.000 1.136 178 R CB 0.155 30.406 30.300 -0.081 0.000 1.169 178 R HN 0.606 nan 8.270 nan 0.000 0.594 179 S N 0.558 116.327 115.700 0.115 0.000 2.614 179 S HA 0.124 4.595 4.470 0.001 0.000 0.265 179 S C -1.745 172.907 174.600 0.087 0.000 1.303 179 S CA -1.235 57.050 58.200 0.141 0.000 1.000 179 S CB 1.055 64.317 63.200 0.104 0.000 0.935 179 S HN 0.382 nan 8.310 nan 0.000 0.551 180 P HA -0.099 nan 4.420 nan 0.000 0.216 180 P C 0.933 178.215 177.300 -0.030 0.000 1.150 180 P CA 1.270 64.381 63.100 0.019 0.000 0.837 180 P CB -0.048 31.716 31.700 0.107 0.000 0.786 181 E N 0.468 120.671 120.200 0.004 0.000 2.058 181 E HA -0.199 4.152 4.350 0.001 0.000 0.194 181 E C 2.102 178.672 176.600 -0.050 0.000 0.997 181 E CA 1.429 57.826 56.400 -0.005 0.000 0.801 181 E CB -0.704 29.011 29.700 0.025 0.000 0.746 181 E HN 0.450 nan 8.360 nan 0.000 0.450 182 E N -0.618 119.540 120.200 -0.070 0.000 2.047 182 E HA -0.192 4.159 4.350 0.001 0.000 0.191 182 E C 1.917 178.373 176.600 -0.240 0.000 0.987 182 E CA 0.953 57.257 56.400 -0.160 0.000 0.799 182 E CB -0.260 29.354 29.700 -0.144 0.000 0.752 182 E HN 0.281 nan 8.360 nan 0.000 0.449 183 Y N 1.722 121.800 120.300 -0.371 0.000 2.165 183 Y HA -0.267 4.284 4.550 0.001 0.000 0.286 183 Y C 2.588 178.399 175.900 -0.148 0.000 1.155 183 Y CA 2.161 60.015 58.100 -0.410 0.000 1.164 183 Y CB -0.450 37.456 38.460 -0.923 0.000 0.978 183 Y HN 0.090 nan 8.280 nan 0.000 0.513 184 T N -3.662 110.810 114.554 -0.136 0.000 3.067 184 T HA 0.241 4.592 4.350 0.001 0.000 0.261 184 T C 1.617 176.243 174.700 -0.123 0.000 1.110 184 T CA 0.743 62.783 62.100 -0.101 0.000 1.113 184 T CB -0.380 68.481 68.868 -0.010 0.000 0.917 184 T HN 0.735 nan 8.240 nan 0.000 0.499 185 G N 0.382 109.092 108.800 -0.149 0.000 2.144 185 G HA2 -0.115 3.845 3.960 0.001 0.000 0.218 185 G HA3 -0.115 3.845 3.960 0.001 0.000 0.218 185 G C 0.847 175.714 174.900 -0.055 0.000 0.988 185 G CA 0.617 45.642 45.100 -0.126 0.000 0.659 185 G HN 0.919 nan 8.290 nan 0.000 0.522 186 K N -0.611 119.764 120.400 -0.042 0.000 2.167 186 K HA 0.428 4.749 4.320 0.001 0.000 0.203 186 K C 1.289 177.894 176.600 0.008 0.000 1.052 186 K CA 1.620 57.903 56.287 -0.007 0.000 0.956 186 K CB 0.039 32.539 32.500 0.001 0.000 0.735 186 K HN 0.692 nan 8.250 nan 0.000 0.451 187 R N -1.829 118.667 120.500 -0.007 0.000 2.817 187 R HA 0.373 4.714 4.340 0.001 0.000 0.268 187 R C 0.313 176.612 176.300 -0.002 0.000 1.027 187 R CA 0.175 56.290 56.100 0.026 0.000 0.928 187 R CB 1.858 32.189 30.300 0.051 0.000 1.228 187 R HN 0.257 nan 8.270 nan 0.000 0.469 188 T N -3.057 111.540 114.554 0.071 0.000 3.040 188 T HA 0.238 4.589 4.350 0.001 0.000 0.266 188 T C 0.198 174.965 174.700 0.111 0.000 1.005 188 T CA 0.073 62.224 62.100 0.086 0.000 0.906 188 T CB 0.044 69.045 68.868 0.221 0.000 1.082 188 T HN 0.436 nan 8.240 nan 0.000 0.531 189 H N 0.097 119.194 119.070 0.045 0.000 2.990 189 H HA 0.541 5.098 4.556 0.001 0.000 0.343 189 H C -0.818 174.525 175.328 0.026 0.000 1.270 189 H CA -1.385 54.685 56.048 0.036 0.000 1.118 189 H CB 1.884 31.708 29.762 0.104 0.000 1.861 189 H HN 0.135 nan 8.280 nan 0.000 0.544 190 M N 3.230 123.054 119.600 0.373 0.000 2.252 190 M HA 0.004 4.484 4.480 0.001 0.000 0.329 190 M C -1.199 175.216 176.300 0.192 0.000 1.101 190 M CA -0.988 54.422 55.300 0.182 0.000 1.117 190 M CB 0.351 33.004 32.600 0.088 0.000 1.563 190 M HN 0.435 nan 8.290 nan 0.000 0.445 191 P HA -0.210 nan 4.420 nan 0.000 0.217 191 P C 0.223 177.606 177.300 0.138 0.000 1.151 191 P CA 1.567 64.748 63.100 0.134 0.000 0.849 191 P CB -0.242 31.527 31.700 0.115 0.000 0.787 192 D N -3.223 117.297 120.400 0.199 0.000 2.358 192 D HA -0.017 4.623 4.640 0.001 0.000 0.224 192 D C -0.069 176.264 176.300 0.054 0.000 1.123 192 D CA -0.367 53.709 54.000 0.127 0.000 0.833 192 D CB -0.900 39.967 40.800 0.112 0.000 0.946 192 D HN 0.210 nan 8.370 nan 0.000 0.505 193 Y N 0.166 120.401 120.300 -0.108 0.000 2.429 193 Y HA 0.414 4.964 4.550 0.001 0.000 0.342 193 Y C -2.090 173.696 175.900 -0.190 0.000 1.004 193 Y CA -2.903 55.037 58.100 -0.267 0.000 1.075 193 Y CB 1.728 39.712 38.460 -0.793 0.000 1.214 193 Y HN -0.268 nan 8.280 nan 0.000 0.455 194 P HA -0.091 nan 4.420 nan 0.000 0.261 194 P C -0.720 176.658 177.300 0.131 0.000 1.183 194 P CA 0.139 63.274 63.100 0.058 0.000 0.761 194 P CB 0.461 32.196 31.700 0.059 0.000 0.785 195 E N 2.732 123.012 120.200 0.134 0.000 1.944 195 E HA 0.385 4.735 4.350 0.001 0.000 0.272 195 E C -0.310 176.391 176.600 0.168 0.000 1.195 195 E CA 0.200 56.704 56.400 0.173 0.000 0.926 195 E CB -0.758 29.019 29.700 0.128 0.000 1.051 195 E HN 0.446 nan 8.360 nan 0.000 0.404 196 E N 2.411 122.741 120.200 0.216 0.000 2.879 196 E HA 0.496 4.846 4.350 0.001 0.000 0.345 196 E C 0.109 176.825 176.600 0.193 0.000 0.955 196 E CA -0.271 56.234 56.400 0.176 0.000 0.801 196 E CB 0.435 30.222 29.700 0.144 0.000 1.324 196 E HN 0.623 nan 8.360 nan 0.000 0.417 197 G N -0.722 108.173 108.800 0.159 0.000 3.897 197 G HA2 0.597 4.558 3.960 0.001 0.000 0.207 197 G HA3 0.597 4.558 3.960 0.001 0.000 0.207 197 G C 0.430 175.403 174.900 0.123 0.000 0.872 197 G CA 1.089 46.272 45.100 0.139 0.000 0.872 197 G HN 1.926 nan 8.290 nan 0.000 0.442 198 A N -0.022 122.892 122.820 0.157 0.000 2.449 198 A HA 0.773 5.094 4.320 0.001 0.000 0.302 198 A C 0.647 178.312 177.584 0.136 0.000 1.048 198 A CA -0.528 51.594 52.037 0.143 0.000 0.708 198 A CB 1.133 20.291 19.000 0.263 0.000 1.274 198 A HN 0.332 nan 8.150 nan 0.000 0.410 199 L N 0.574 121.842 121.223 0.075 0.000 2.395 199 L HA 0.126 4.467 4.340 0.001 0.000 0.218 199 L C 0.678 177.607 176.870 0.097 0.000 1.130 199 L CA 0.683 55.563 54.840 0.066 0.000 0.826 199 L CB -0.222 41.849 42.059 0.020 0.000 0.941 199 L HN 0.500 nan 8.230 nan 0.000 0.451 200 R N -0.113 120.479 120.500 0.153 0.000 2.744 200 R HA 0.736 5.077 4.340 0.001 0.000 0.279 200 R C -0.966 175.633 176.300 0.498 0.000 0.977 200 R CA -0.522 55.719 56.100 0.234 0.000 0.906 200 R CB 1.952 32.352 30.300 0.168 0.000 1.197 200 R HN -0.115 nan 8.270 nan 0.000 0.463 201 A N 0.233 123.284 122.820 0.384 0.000 2.374 201 A HA 0.922 5.243 4.320 0.001 0.000 0.317 201 A C -0.020 177.627 177.584 0.105 0.000 1.094 201 A CA 0.044 52.238 52.037 0.262 0.000 0.765 201 A CB 1.891 20.942 19.000 0.085 0.000 1.268 201 A HN 0.830 nan 8.150 nan 0.000 0.438 202 G N 0.710 109.321 108.800 -0.315 0.000 2.334 202 G HA2 0.420 4.381 3.960 0.001 0.000 0.249 202 G HA3 0.420 4.381 3.960 0.001 0.000 0.249 202 G C -0.925 173.542 174.900 -0.722 0.000 1.327 202 G CA -0.152 44.718 45.100 -0.384 0.000 0.979 202 G HN 1.798 nan 8.290 nan 0.000 0.471 203 H N -0.979 117.840 119.070 -0.418 0.000 2.907 203 H HA 0.719 5.276 4.556 0.001 0.000 0.361 203 H C -0.530 174.846 175.328 0.080 0.000 1.194 203 H CA -1.058 54.833 56.048 -0.261 0.000 1.152 203 H CB 1.483 30.993 29.762 -0.420 0.000 1.867 203 H HN 0.558 nan 8.280 nan 0.000 0.561 204 I N 2.034 122.723 120.570 0.199 0.000 2.556 204 I HA 0.093 4.264 4.170 0.001 0.000 0.284 204 I C -2.167 173.999 176.117 0.081 0.000 1.114 204 I CA -1.692 59.538 61.300 -0.117 0.000 1.418 204 I CB 0.561 38.115 38.000 -0.743 0.000 1.394 204 I HN 0.239 nan 8.210 nan 0.000 0.552 205 P HA -0.083 nan 4.420 nan 0.000 0.264 205 P C 0.691 178.064 177.300 0.122 0.000 1.179 205 P CA 0.848 64.007 63.100 0.098 0.000 0.763 205 P CB 0.423 32.172 31.700 0.082 0.000 0.806 206 T N -1.087 113.562 114.554 0.158 0.000 7.880 206 T HA -0.275 4.075 4.350 0.001 0.000 0.303 206 T C 0.487 175.283 174.700 0.160 0.000 2.087 206 T CA 0.628 62.808 62.100 0.134 0.000 3.396 206 T CB -2.381 66.541 68.868 0.090 0.000 1.703 206 T HN 0.668 nan 8.240 nan 0.000 0.997 207 A N 1.961 124.922 122.820 0.235 0.000 2.520 207 A HA 0.574 4.894 4.320 0.001 0.000 0.245 207 A C 0.881 178.580 177.584 0.191 0.000 1.072 207 A CA 0.092 52.289 52.037 0.267 0.000 0.761 207 A CB 0.160 19.434 19.000 0.456 0.000 1.004 207 A HN 1.879 nan 8.150 nan 0.000 0.499 208 V N 1.511 121.466 119.914 0.068 0.000 2.612 208 V HA 0.431 4.552 4.120 0.001 0.000 0.301 208 V C 0.268 176.216 176.094 -0.242 0.000 1.046 208 V CA -0.774 61.464 62.300 -0.103 0.000 0.946 208 V CB 1.353 33.047 31.823 -0.215 0.000 1.003 208 V HN 0.893 nan 8.190 nan 0.000 0.459 209 H N 4.545 123.199 119.070 -0.692 0.000 2.705 209 H HA 0.562 5.119 4.556 0.001 0.000 0.291 209 H C -1.050 173.984 175.328 -0.490 0.000 1.085 209 H CA -0.698 54.822 56.048 -0.881 0.000 1.357 209 H CB 0.914 29.701 29.762 -1.626 0.000 1.419 209 H HN 0.717 nan 8.280 nan 0.000 0.462 210 I N 8.118 128.392 120.570 -0.494 0.000 2.583 210 I HA 0.200 4.371 4.170 0.001 0.000 0.276 210 I C -2.504 173.397 176.117 -0.360 0.000 1.089 210 I CA -2.047 59.003 61.300 -0.417 0.000 1.103 210 I CB 1.690 39.603 38.000 -0.145 0.000 1.209 210 I HN 0.449 nan 8.210 nan 0.000 0.484 211 P HA -0.120 nan 4.420 nan 0.000 0.261 211 P C 1.132 178.250 177.300 -0.304 0.000 1.183 211 P CA 0.000 62.882 63.100 -0.363 0.000 0.761 211 P CB 0.292 31.738 31.700 -0.423 0.000 0.785 212 W N 3.709 124.941 121.300 -0.113 0.000 2.313 212 W HA -0.178 4.482 4.660 0.001 0.000 0.293 212 W C 1.099 177.630 176.519 0.020 0.000 1.216 212 W CA 1.529 58.850 57.345 -0.041 0.000 1.223 212 W CB -2.162 27.180 29.460 -0.197 0.000 1.138 212 W HN 0.399 nan 8.180 nan 0.000 0.535 213 G N 1.135 108.960 108.800 -1.624 0.000 2.650 213 G HA2 -0.189 3.772 3.960 0.001 0.000 0.214 213 G HA3 -0.189 3.772 3.960 0.001 0.000 0.214 213 G C 1.645 176.170 174.900 -0.626 0.000 1.136 213 G CA 0.309 44.407 45.100 -1.669 0.000 0.789 213 G HN 0.296 nan 8.290 nan 0.000 0.536 214 K N 0.350 120.504 120.400 -0.410 0.000 2.360 214 K HA 0.066 4.386 4.320 0.001 0.000 0.201 214 K C 2.375 178.929 176.600 -0.078 0.000 1.046 214 K CA 0.785 56.933 56.287 -0.232 0.000 0.945 214 K CB 0.032 32.381 32.500 -0.251 0.000 0.750 214 K HN 0.293 nan 8.250 nan 0.000 0.464 215 A N 0.481 123.340 122.820 0.065 0.000 2.275 215 A HA 0.344 4.665 4.320 0.001 0.000 0.212 215 A C 0.557 178.352 177.584 0.351 0.000 1.201 215 A CA 0.118 52.327 52.037 0.287 0.000 0.843 215 A CB 0.279 19.586 19.000 0.512 0.000 0.873 215 A HN 0.198 nan 8.150 nan 0.000 0.492 216 A N 0.357 123.289 122.820 0.187 0.000 2.423 216 A HA 0.637 4.958 4.320 0.001 0.000 0.304 216 A C -0.658 176.946 177.584 0.034 0.000 1.104 216 A CA -0.308 51.813 52.037 0.140 0.000 0.757 216 A CB 0.922 20.019 19.000 0.162 0.000 1.313 216 A HN 0.318 nan 8.150 nan 0.000 0.423 217 D N 0.001 120.427 120.400 0.043 0.000 2.539 217 D HA 0.500 5.141 4.640 0.001 0.000 0.276 217 D C 1.177 177.480 176.300 0.006 0.000 1.206 217 D CA 0.268 54.279 54.000 0.019 0.000 1.081 217 D CB -0.009 40.815 40.800 0.040 0.000 1.142 217 D HN 0.540 nan 8.370 nan 0.000 0.595 218 E N -0.632 119.570 120.200 0.004 0.000 2.160 218 E HA -0.160 4.191 4.350 0.001 0.000 0.195 218 E C 1.877 178.486 176.600 0.016 0.000 0.991 218 E CA 1.954 58.356 56.400 0.004 0.000 0.810 218 E CB -1.101 28.600 29.700 0.002 0.000 0.742 218 E HN 0.525 nan 8.360 nan 0.000 0.466 219 S N -2.102 113.611 115.700 0.021 0.000 2.562 219 S HA 0.366 4.837 4.470 0.001 0.000 0.221 219 S C 2.067 176.682 174.600 0.026 0.000 0.975 219 S CA 1.132 59.348 58.200 0.026 0.000 0.918 219 S CB 0.168 63.388 63.200 0.033 0.000 0.772 219 S HN 1.664 nan 8.310 nan 0.000 0.531 220 G N 1.086 109.897 108.800 0.019 0.000 2.213 220 G HA2 -0.243 3.718 3.960 0.001 0.000 0.236 220 G HA3 -0.243 3.718 3.960 0.001 0.000 0.236 220 G C 0.222 175.078 174.900 -0.073 0.000 0.991 220 G CA -0.134 44.967 45.100 0.000 0.000 0.629 220 G HN 0.577 nan 8.290 nan 0.000 0.517 221 R N -0.308 120.175 120.500 -0.030 0.000 2.694 221 R HA 0.445 4.786 4.340 0.001 0.000 0.268 221 R C 0.196 176.483 176.300 -0.022 0.000 1.061 221 R CA -0.259 55.828 56.100 -0.023 0.000 1.133 221 R CB 0.160 30.512 30.300 0.087 0.000 1.020 221 R HN 0.130 nan 8.270 nan 0.000 0.475 222 F N 1.624 121.679 119.950 0.174 0.000 2.506 222 F HA 0.120 4.647 4.527 0.001 0.000 0.351 222 F C 1.592 177.518 175.800 0.211 0.000 1.136 222 F CA 0.192 58.302 58.000 0.183 0.000 1.298 222 F CB 0.340 39.395 39.000 0.091 0.000 1.145 222 F HN 0.218 nan 8.300 nan 0.000 0.593 223 R N 0.738 121.474 120.500 0.393 0.000 2.707 223 R HA 0.238 4.579 4.340 0.001 0.000 0.270 223 R C 0.319 176.826 176.300 0.344 0.000 1.083 223 R CA -0.299 55.967 56.100 0.278 0.000 1.182 223 R CB 0.468 30.879 30.300 0.186 0.000 1.084 223 R HN 0.813 nan 8.270 nan 0.000 0.528 224 S N 0.485 116.308 115.700 0.206 0.000 2.576 224 S HA -0.031 4.439 4.470 0.001 0.000 0.272 224 S C 1.194 175.869 174.600 0.125 0.000 1.352 224 S CA -0.471 57.795 58.200 0.109 0.000 1.021 224 S CB 1.117 64.326 63.200 0.015 0.000 0.887 224 S HN 0.682 nan 8.310 nan 0.000 0.542 225 R N 1.582 122.059 120.500 -0.039 0.000 2.113 225 R HA -0.130 4.211 4.340 0.001 0.000 0.244 225 R C 2.699 179.011 176.300 0.019 0.000 1.142 225 R CA 2.795 58.900 56.100 0.009 0.000 0.953 225 R CB -1.606 28.620 30.300 -0.123 0.000 0.860 225 R HN 0.950 nan 8.270 nan 0.000 0.438 226 E N 0.837 121.028 120.200 -0.015 0.000 2.038 226 E HA -0.254 4.097 4.350 0.001 0.000 0.195 226 E C 1.942 178.546 176.600 0.007 0.000 1.000 226 E CA 1.814 58.209 56.400 -0.009 0.000 0.803 226 E CB -0.764 28.924 29.700 -0.020 0.000 0.750 226 E HN 0.782 nan 8.360 nan 0.000 0.448 227 E N -0.044 120.169 120.200 0.022 0.000 2.051 227 E HA -0.087 4.264 4.350 0.001 0.000 0.192 227 E C 2.378 178.992 176.600 0.024 0.000 0.991 227 E CA 1.212 57.624 56.400 0.019 0.000 0.799 227 E CB -0.234 29.487 29.700 0.035 0.000 0.748 227 E HN 0.516 nan 8.360 nan 0.000 0.449 228 L N 1.069 122.340 121.223 0.081 0.000 2.083 228 L HA -0.184 4.157 4.340 0.001 0.000 0.209 228 L C 2.490 179.424 176.870 0.106 0.000 1.083 228 L CA 0.818 55.734 54.840 0.127 0.000 0.752 228 L CB -0.402 41.778 42.059 0.202 0.000 0.899 228 L HN 0.096 nan 8.230 nan 0.000 0.433 229 E N 0.473 120.708 120.200 0.058 0.000 2.058 229 E HA -0.206 4.145 4.350 0.001 0.000 0.194 229 E C 2.311 178.918 176.600 0.012 0.000 0.997 229 E CA 1.232 57.648 56.400 0.027 0.000 0.801 229 E CB -0.160 29.541 29.700 0.001 0.000 0.746 229 E HN 0.473 nan 8.360 nan 0.000 0.450 230 R N 0.295 120.792 120.500 -0.006 0.000 2.080 230 R HA -0.155 4.186 4.340 0.001 0.000 0.236 230 R C 2.543 178.817 176.300 -0.044 0.000 1.137 230 R CA 1.142 57.229 56.100 -0.021 0.000 0.943 230 R CB -0.721 29.560 30.300 -0.032 0.000 0.846 230 R HN 0.102 nan 8.270 nan 0.000 0.431 231 L N 0.238 121.389 121.223 -0.120 0.000 2.021 231 L HA -0.214 4.127 4.340 0.001 0.000 0.215 231 L C 1.003 177.683 176.870 -0.317 0.000 1.074 231 L CA 1.849 56.502 54.840 -0.311 0.000 0.760 231 L CB -0.309 41.437 42.059 -0.522 0.000 0.889 231 L HN 0.176 nan 8.230 nan 0.000 0.433 232 Y N -1.316 119.012 120.300 0.047 0.000 2.720 232 Y HA 0.171 4.721 4.550 0.001 0.000 0.277 232 Y C 1.721 177.476 175.900 -0.241 0.000 1.144 232 Y CA -0.476 57.577 58.100 -0.079 0.000 1.221 232 Y CB -0.543 37.804 38.460 -0.189 0.000 1.163 232 Y HN 0.210 nan 8.280 nan 0.000 0.537 233 D N 0.752 121.183 120.400 0.052 0.000 2.218 233 D HA -0.201 4.440 4.640 0.001 0.000 0.204 233 D C 1.783 178.081 176.300 -0.002 0.000 0.976 233 D CA 1.256 55.263 54.000 0.012 0.000 0.853 233 D CB 0.055 40.880 40.800 0.041 0.000 0.939 233 D HN 0.527 nan 8.370 nan 0.000 0.481 234 F N 0.181 120.136 119.950 0.007 0.000 2.546 234 F HA 0.072 4.600 4.527 0.001 0.000 0.298 234 F C 0.809 176.616 175.800 0.012 0.000 1.120 234 F CA -0.083 57.920 58.000 0.005 0.000 1.456 234 F CB -0.320 38.680 39.000 -0.000 0.000 1.088 234 F HN -0.252 nan 8.300 nan 0.000 0.572 235 I N 2.942 123.100 120.570 -0.687 0.000 2.416 235 I HA 0.119 4.290 4.170 0.001 0.000 0.288 235 I C -0.470 175.512 176.117 -0.224 0.000 1.051 235 I CA -0.266 60.734 61.300 -0.499 0.000 1.375 235 I CB 0.286 37.942 38.000 -0.573 0.000 1.407 235 I HN 0.240 nan 8.210 nan 0.000 0.516 236 N N 7.662 126.280 118.700 -0.136 0.000 2.430 236 N HA 0.341 5.082 4.740 0.001 0.000 0.298 236 N C -1.822 173.637 175.510 -0.085 0.000 1.130 236 N CA -1.249 51.750 53.050 -0.084 0.000 0.894 236 N CB 1.239 39.702 38.487 -0.040 0.000 1.209 236 N HN 0.288 nan 8.380 nan 0.000 0.503 237 P HA -0.224 nan 4.420 nan 0.000 0.217 237 P C 0.428 177.695 177.300 -0.056 0.000 1.151 237 P CA 1.357 64.417 63.100 -0.067 0.000 0.849 237 P CB 0.055 31.724 31.700 -0.051 0.000 0.787 238 D N -2.279 118.097 120.400 -0.040 0.000 2.349 238 D HA -0.039 4.602 4.640 0.001 0.000 0.224 238 D C -0.011 176.273 176.300 -0.026 0.000 1.029 238 D CA 0.238 54.222 54.000 -0.028 0.000 0.879 238 D CB -0.769 40.022 40.800 -0.016 0.000 0.906 238 D HN 0.088 nan 8.370 nan 0.000 0.528 239 D N 1.559 121.935 120.400 -0.040 0.000 2.389 239 D HA 0.058 4.699 4.640 0.001 0.000 0.247 239 D C 0.496 176.775 176.300 -0.035 0.000 1.128 239 D CA 0.188 54.167 54.000 -0.034 0.000 0.884 239 D CB 0.870 41.636 40.800 -0.055 0.000 1.194 239 D HN 0.159 nan 8.370 nan 0.000 0.441 240 Q N 1.704 121.499 119.800 -0.010 0.000 2.730 240 Q HA 0.186 4.526 4.340 0.001 0.000 0.244 240 Q C -0.258 175.750 176.000 0.014 0.000 1.176 240 Q CA -0.402 55.402 55.803 0.002 0.000 1.024 240 Q CB 0.076 28.827 28.738 0.021 0.000 1.215 240 Q HN 0.221 nan 8.270 nan 0.000 0.542 241 T N 1.072 115.620 114.554 -0.010 0.000 2.916 241 T HA 0.249 4.599 4.350 0.001 0.000 0.303 241 T C 0.335 175.068 174.700 0.054 0.000 1.025 241 T CA -0.073 62.031 62.100 0.006 0.000 1.142 241 T CB 0.938 69.769 68.868 -0.061 0.000 0.947 241 T HN 0.198 nan 8.240 nan 0.000 0.544 242 V N 4.109 124.075 119.914 0.086 0.000 2.555 242 V HA 0.617 4.737 4.120 0.001 0.000 0.302 242 V C 0.047 176.236 176.094 0.157 0.000 1.038 242 V CA -0.857 61.520 62.300 0.128 0.000 0.887 242 V CB 1.723 33.611 31.823 0.108 0.000 0.991 242 V HN 0.819 nan 8.190 nan 0.000 0.434 243 V N 3.069 123.083 119.914 0.166 0.000 2.769 243 V HA 0.921 5.042 4.120 0.001 0.000 0.312 243 V C -1.036 175.169 176.094 0.184 0.000 1.061 243 V CA -0.734 61.639 62.300 0.121 0.000 0.931 243 V CB 1.570 33.419 31.823 0.043 0.000 1.010 243 V HN 1.008 nan 8.190 nan 0.000 0.433 244 Y N 2.065 122.369 120.300 0.007 0.000 2.609 244 Y HA 0.862 5.412 4.550 0.001 0.000 0.336 244 Y C -0.083 175.769 175.900 -0.079 0.000 1.129 244 Y CA -0.215 57.870 58.100 -0.025 0.000 1.040 244 Y CB 1.006 39.555 38.460 0.149 0.000 1.310 244 Y HN 1.088 nan 8.280 nan 0.000 0.460 245 C N 1.277 120.557 119.300 -0.034 0.000 3.973 245 C HA 0.613 5.074 4.460 0.001 0.000 0.131 245 C C 1.267 176.284 174.990 0.043 0.000 3.088 245 C CA 0.289 59.226 59.018 -0.134 0.000 1.591 245 C CB 0.902 28.434 27.740 -0.346 0.000 3.354 245 C HN 1.131 nan 8.230 nan 0.000 0.446 246 R N -0.056 120.375 120.500 -0.115 0.000 2.121 246 R HA 0.493 4.834 4.340 0.001 0.000 0.206 246 R C 1.429 177.692 176.300 -0.062 0.000 1.094 246 R CA 0.824 56.897 56.100 -0.045 0.000 1.055 246 R CB 0.121 30.294 30.300 -0.211 0.000 0.964 246 R HN 0.775 nan 8.270 nan 0.000 0.473 247 I N -0.981 119.501 120.570 -0.147 0.000 4.327 247 I HA 0.278 4.449 4.170 0.001 0.000 0.331 247 I C 0.545 176.582 176.117 -0.133 0.000 1.348 247 I CA 0.561 61.823 61.300 -0.063 0.000 1.152 247 I CB 1.727 39.758 38.000 0.051 0.000 1.151 247 I HN 0.587 nan 8.210 nan 0.000 0.410 248 G N 1.725 110.292 108.800 -0.388 0.000 2.184 248 G HA2 -0.229 3.732 3.960 0.001 0.000 0.206 248 G HA3 -0.229 3.732 3.960 0.001 0.000 0.206 248 G C 1.010 175.048 174.900 -1.437 0.000 0.995 248 G CA 0.427 45.107 45.100 -0.700 0.000 0.651 248 G HN 0.400 nan 8.290 nan 0.000 0.511 249 E N 1.304 120.704 120.200 -1.333 0.000 2.076 249 E HA 0.002 4.352 4.350 0.001 0.000 0.190 249 E C 2.233 178.071 176.600 -1.269 0.000 0.979 249 E CA 0.938 56.373 56.400 -1.609 0.000 0.807 249 E CB -0.398 28.086 29.700 -2.026 0.000 0.761 249 E HN 0.562 nan 8.360 nan 0.000 0.454 250 R N 1.172 120.904 120.500 -1.280 0.000 2.090 250 R HA -0.017 4.324 4.340 0.001 0.000 0.228 250 R C 2.779 178.704 176.300 -0.625 0.000 1.110 250 R CA 1.583 56.914 56.100 -1.282 0.000 0.973 250 R CB -0.276 29.212 30.300 -1.352 0.000 0.869 250 R HN 0.377 nan 8.270 nan 0.000 0.440 251 S N 0.401 115.754 115.700 -0.579 0.000 2.428 251 S HA -0.131 4.340 4.470 0.001 0.000 0.230 251 S C 2.052 176.459 174.600 -0.322 0.000 1.014 251 S CA 1.166 59.149 58.200 -0.361 0.000 0.957 251 S CB -0.160 62.842 63.200 -0.330 0.000 0.784 251 S HN 0.349 nan 8.310 nan 0.000 0.499 252 S N 1.316 116.665 115.700 -0.585 0.000 2.423 252 S HA -0.188 4.282 4.470 0.001 0.000 0.231 252 S C 1.940 176.555 174.600 0.024 0.000 1.014 252 S CA 0.849 58.782 58.200 -0.446 0.000 0.965 252 S CB -1.019 61.693 63.200 -0.814 0.000 0.785 252 S HN 0.729 nan 8.310 nan 0.000 0.495 253 H N 1.608 120.613 119.070 -0.108 0.000 2.326 253 H HA -0.045 4.512 4.556 0.001 0.000 0.301 253 H C 1.866 177.362 175.328 0.279 0.000 1.081 253 H CA 2.094 58.238 56.048 0.161 0.000 1.334 253 H CB -0.695 29.138 29.762 0.118 0.000 1.385 253 H HN 0.478 nan 8.280 nan 0.000 0.504 254 T N 0.286 115.031 114.554 0.319 0.000 2.746 254 T HA -0.182 4.169 4.350 0.001 0.000 0.267 254 T C 1.662 176.377 174.700 0.024 0.000 1.039 254 T CA 1.310 63.518 62.100 0.180 0.000 1.142 254 T CB -0.701 68.241 68.868 0.123 0.000 0.866 254 T HN 0.524 nan 8.240 nan 0.000 0.444 255 W N 1.170 122.405 121.300 -0.108 0.000 2.304 255 W HA -0.246 4.414 4.660 0.001 0.000 0.315 255 W C 1.860 178.323 176.519 -0.092 0.000 1.233 255 W CA 1.237 58.510 57.345 -0.120 0.000 1.261 255 W CB -0.596 28.785 29.460 -0.131 0.000 1.150 255 W HN 0.257 nan 8.180 nan 0.000 0.494 256 F N 0.075 120.105 119.950 0.133 0.000 2.171 256 F HA -0.198 4.330 4.527 0.001 0.000 0.300 256 F C 2.062 177.636 175.800 -0.377 0.000 1.090 256 F CA 2.275 60.249 58.000 -0.043 0.000 1.293 256 F CB -0.825 38.236 39.000 0.102 0.000 1.013 256 F HN -0.231 nan 8.300 nan 0.000 0.486 257 V N 0.874 120.615 119.914 -0.288 0.000 2.295 257 V HA -0.312 3.809 4.120 0.001 0.000 0.246 257 V C 2.453 178.215 176.094 -0.553 0.000 1.049 257 V CA 2.078 64.127 62.300 -0.420 0.000 1.024 257 V CB -0.705 31.054 31.823 -0.107 0.000 0.648 257 V HN 0.369 nan 8.190 nan 0.000 0.447 258 L N -0.563 120.301 121.223 -0.598 0.000 2.005 258 L HA -0.152 4.189 4.340 0.001 0.000 0.207 258 L C 2.642 179.082 176.870 -0.717 0.000 1.072 258 L CA 2.047 56.496 54.840 -0.650 0.000 0.744 258 L CB -1.081 40.590 42.059 -0.646 0.000 0.895 258 L HN 0.345 nan 8.230 nan 0.000 0.433 259 T N -1.962 112.010 114.554 -0.971 0.000 2.737 259 T HA -0.144 4.207 4.350 0.001 0.000 0.265 259 T C 1.786 175.848 174.700 -1.063 0.000 1.038 259 T CA 1.216 62.636 62.100 -1.133 0.000 1.144 259 T CB -0.159 67.614 68.868 -1.825 0.000 0.866 259 T HN 0.337 nan 8.240 nan 0.000 0.434 260 H N -0.143 118.375 119.070 -0.919 0.000 2.557 260 H HA 0.351 4.908 4.556 0.001 0.000 0.281 260 H C 2.156 176.979 175.328 -0.842 0.000 0.990 260 H CA 0.488 56.013 56.048 -0.872 0.000 1.278 260 H CB 0.041 29.212 29.762 -0.984 0.000 1.451 260 H HN 0.264 nan 8.280 nan 0.000 0.516 261 L N 0.074 120.863 121.223 -0.724 0.000 2.249 261 L HA 0.065 4.406 4.340 0.001 0.000 0.207 261 L C 1.968 178.675 176.870 -0.272 0.000 1.090 261 L CA 0.560 55.100 54.840 -0.500 0.000 0.802 261 L CB 0.102 41.781 42.059 -0.633 0.000 0.947 261 L HN 0.104 nan 8.230 nan 0.000 0.453 262 L N -0.758 120.243 121.223 -0.370 0.000 2.556 262 L HA 0.259 4.600 4.340 0.001 0.000 0.226 262 L C 1.379 178.048 176.870 -0.336 0.000 1.089 262 L CA 0.604 55.278 54.840 -0.276 0.000 0.864 262 L CB 0.017 41.925 42.059 -0.253 0.000 1.067 262 L HN 0.448 nan 8.230 nan 0.000 0.477 263 G N 0.966 109.460 108.800 -0.510 0.000 2.143 263 G HA2 -0.237 3.724 3.960 0.001 0.000 0.248 263 G HA3 -0.237 3.724 3.960 0.001 0.000 0.248 263 G C 0.145 174.839 174.900 -0.342 0.000 0.991 263 G CA -0.044 44.749 45.100 -0.512 0.000 0.689 263 G HN 0.167 nan 8.290 nan 0.000 0.522 264 K N 0.359 120.538 120.400 -0.368 0.000 2.382 264 K HA 0.571 4.892 4.320 0.001 0.000 0.275 264 K C 0.715 177.149 176.600 -0.277 0.000 1.009 264 K CA 0.599 56.706 56.287 -0.299 0.000 0.970 264 K CB 1.108 33.407 32.500 -0.335 0.000 0.934 264 K HN 0.719 nan 8.250 nan 0.000 0.479 265 A N 1.899 124.609 122.820 -0.183 0.000 2.282 265 A HA 0.377 4.698 4.320 0.001 0.000 0.319 265 A C -0.306 177.215 177.584 -0.104 0.000 1.121 265 A CA -0.466 51.493 52.037 -0.131 0.000 0.836 265 A CB 0.351 19.305 19.000 -0.076 0.000 1.146 265 A HN 0.846 nan 8.150 nan 0.000 0.494 266 D N -0.661 119.706 120.400 -0.054 0.000 2.837 266 D HA -0.131 4.509 4.640 0.001 0.000 0.230 266 D C -0.227 176.079 176.300 0.011 0.000 1.152 266 D CA 1.152 55.153 54.000 0.000 0.000 0.736 266 D CB -2.112 38.688 40.800 0.001 0.000 1.084 266 D HN 0.311 nan 8.370 nan 0.000 0.429 267 V N 0.488 120.383 119.914 -0.031 0.000 2.488 267 V HA 0.267 4.387 4.120 0.001 0.000 0.277 267 V C 1.071 177.360 176.094 0.326 0.000 1.046 267 V CA -0.003 62.297 62.300 0.002 0.000 0.986 267 V CB 1.325 32.975 31.823 -0.289 0.000 0.989 267 V HN 0.022 nan 8.190 nan 0.000 0.475 268 R N 3.056 123.747 120.500 0.318 0.000 2.637 268 R HA 0.415 4.756 4.340 0.001 0.000 0.291 268 R C -0.533 175.956 176.300 0.316 0.000 0.963 268 R CA -0.879 55.444 56.100 0.372 0.000 0.901 268 R CB 1.486 31.915 30.300 0.215 0.000 1.160 268 R HN 0.645 nan 8.270 nan 0.000 0.457 269 N N 1.900 120.708 118.700 0.180 0.000 2.419 269 N HA -0.019 4.722 4.740 0.001 0.000 0.264 269 N C -1.284 174.231 175.510 0.008 0.000 1.031 269 N CA -0.231 52.756 53.050 -0.105 0.000 0.951 269 N CB 0.545 38.537 38.487 -0.825 0.000 1.101 269 N HN 0.475 nan 8.380 nan 0.000 0.488 270 Y N 4.955 125.220 120.300 -0.058 0.000 2.636 270 Y HA 0.151 4.702 4.550 0.001 0.000 0.341 270 Y C 1.222 177.104 175.900 -0.030 0.000 1.169 270 Y CA -1.142 56.945 58.100 -0.021 0.000 1.498 270 Y CB -0.285 38.191 38.460 0.026 0.000 1.362 270 Y HN 0.591 nan 8.280 nan 0.000 0.494 271 D N 1.782 122.079 120.400 -0.172 0.000 2.178 271 D HA -0.149 4.492 4.640 0.001 0.000 0.202 271 D C 1.999 178.158 176.300 -0.235 0.000 0.974 271 D CA 1.044 54.946 54.000 -0.164 0.000 0.841 271 D CB -0.539 40.353 40.800 0.153 0.000 0.953 271 D HN 0.718 nan 8.370 nan 0.000 0.478 272 G N 0.455 109.011 108.800 -0.406 0.000 2.513 272 G HA2 -0.263 3.697 3.960 0.001 0.000 0.219 272 G HA3 -0.263 3.697 3.960 0.001 0.000 0.219 272 G C 0.917 175.486 174.900 -0.553 0.000 1.160 272 G CA 1.766 46.624 45.100 -0.403 0.000 0.767 272 G HN 0.456 nan 8.290 nan 0.000 0.571 273 S N -2.490 112.492 115.700 -1.198 0.000 3.118 273 S HA -0.223 4.248 4.470 0.001 0.000 0.631 273 S C 0.943 175.545 174.600 0.003 0.000 2.944 273 S CA 0.818 58.753 58.200 -0.442 0.000 3.398 273 S CB -1.447 61.660 63.200 -0.155 0.000 0.312 273 S HN 0.535 nan 8.310 nan 0.000 1.625 274 W N 2.043 123.367 121.300 0.040 0.000 2.402 274 W HA -0.157 4.504 4.660 0.001 0.000 0.286 274 W C 2.576 179.153 176.519 0.096 0.000 1.221 274 W CA 2.205 59.623 57.345 0.122 0.000 1.257 274 W CB -1.044 28.489 29.460 0.121 0.000 1.120 274 W HN 0.974 nan 8.180 nan 0.000 0.551 275 T N -1.824 112.782 114.554 0.086 0.000 2.803 275 T HA -0.296 4.054 4.350 0.001 0.000 0.269 275 T C 1.513 176.184 174.700 -0.049 0.000 1.052 275 T CA 1.775 63.884 62.100 0.015 0.000 1.136 275 T CB -0.477 68.419 68.868 0.047 0.000 0.864 275 T HN 0.339 nan 8.240 nan 0.000 0.467 276 E N -0.443 119.732 120.200 -0.042 0.000 2.021 276 E HA -0.073 4.278 4.350 0.001 0.000 0.189 276 E C 2.043 178.591 176.600 -0.086 0.000 0.980 276 E CA 0.505 56.892 56.400 -0.022 0.000 0.803 276 E CB -0.288 29.453 29.700 0.068 0.000 0.766 276 E HN 0.633 nan 8.360 nan 0.000 0.449 277 W N 1.289 122.416 121.300 -0.290 0.000 2.355 277 W HA -0.052 4.609 4.660 0.001 0.000 0.309 277 W C 1.756 177.812 176.519 -0.771 0.000 1.206 277 W CA 1.847 58.929 57.345 -0.439 0.000 1.284 277 W CB -0.406 28.799 29.460 -0.426 0.000 1.145 277 W HN 0.226 nan 8.180 nan 0.000 0.502 278 G N 0.072 108.236 108.800 -1.061 0.000 2.882 278 G HA2 -0.185 3.775 3.960 0.001 0.000 0.206 278 G HA3 -0.185 3.775 3.960 0.001 0.000 0.206 278 G C 0.976 175.652 174.900 -0.373 0.000 1.155 278 G CA 0.325 44.833 45.100 -0.985 0.000 0.800 278 G HN 0.218 nan 8.290 nan 0.000 0.524 279 N N -0.353 118.160 118.700 -0.311 0.000 2.145 279 N HA 0.167 4.908 4.740 0.001 0.000 0.219 279 N C 0.690 176.089 175.510 -0.184 0.000 1.266 279 N CA -0.050 52.895 53.050 -0.174 0.000 0.902 279 N CB 1.110 39.532 38.487 -0.108 0.000 1.078 279 N HN 0.224 nan 8.380 nan 0.000 0.513 280 A N 1.179 123.835 122.820 -0.275 0.000 2.354 280 A HA 0.437 4.758 4.320 0.001 0.000 0.269 280 A C 0.509 177.932 177.584 -0.268 0.000 1.109 280 A CA -0.238 51.631 52.037 -0.280 0.000 0.800 280 A CB 0.622 19.381 19.000 -0.403 0.000 1.045 280 A HN -0.056 nan 8.150 nan 0.000 0.489 281 V N 3.602 123.397 119.914 -0.199 0.000 2.572 281 V HA 0.156 4.277 4.120 0.001 0.000 0.291 281 V C 0.990 176.969 176.094 -0.192 0.000 1.039 281 V CA 0.180 62.383 62.300 -0.162 0.000 1.055 281 V CB 0.077 31.832 31.823 -0.113 0.000 0.969 281 V HN 1.021 nan 8.190 nan 0.000 0.482 282 R N 0.993 121.394 120.500 -0.166 0.000 3.267 282 R HA -0.129 4.212 4.340 0.001 0.000 0.254 282 R C -0.389 175.784 176.300 -0.211 0.000 0.993 282 R CA 0.658 56.669 56.100 -0.149 0.000 0.670 282 R CB -1.324 28.910 30.300 -0.109 0.000 1.125 282 R HN 0.729 nan 8.270 nan 0.000 0.434 283 V N -1.899 117.830 119.914 -0.308 0.000 2.581 283 V HA 0.737 4.857 4.120 0.001 0.000 0.303 283 V C -1.655 174.355 176.094 -0.141 0.000 1.041 283 V CA -2.274 59.777 62.300 -0.415 0.000 0.907 283 V CB 1.710 32.860 31.823 -1.121 0.000 0.994 283 V HN -0.007 nan 8.190 nan 0.000 0.442 284 P HA 0.438 nan 4.420 nan 0.000 0.268 284 P C -0.818 176.685 177.300 0.339 0.000 1.204 284 P CA 0.264 63.468 63.100 0.174 0.000 0.768 284 P CB 0.800 32.612 31.700 0.186 0.000 0.842 285 I N 2.509 123.207 120.570 0.213 0.000 2.656 285 I HA 0.336 4.507 4.170 0.001 0.000 0.292 285 I C -0.038 176.105 176.117 0.044 0.000 1.144 285 I CA -1.189 60.250 61.300 0.233 0.000 1.038 285 I CB 2.570 40.749 38.000 0.298 0.000 1.244 285 I HN 0.147 nan 8.210 nan 0.000 0.420 286 V N 2.249 122.086 119.914 -0.129 0.000 2.823 286 V HA 1.000 5.121 4.120 0.001 0.000 0.312 286 V C -0.274 175.527 176.094 -0.488 0.000 1.072 286 V CA -0.443 61.695 62.300 -0.270 0.000 0.937 286 V CB 1.551 33.218 31.823 -0.259 0.000 1.013 286 V HN 0.811 nan 8.190 nan 0.000 0.430 287 A N 2.147 124.796 122.820 -0.286 0.000 2.309 287 A HA 1.078 5.398 4.320 0.001 0.000 0.317 287 A C 0.707 178.211 177.584 -0.134 0.000 1.134 287 A CA -0.145 51.752 52.037 -0.233 0.000 0.866 287 A CB 0.839 19.774 19.000 -0.108 0.000 1.329 287 A HN 2.934 nan 8.150 nan 0.000 0.477 288 G N -0.556 108.203 108.800 -0.068 0.000 2.642 288 G HA2 -0.167 3.793 3.960 0.001 0.000 0.231 288 G HA3 -0.167 3.793 3.960 0.001 0.000 0.231 288 G C 0.233 175.182 174.900 0.082 0.000 1.338 288 G CA 0.445 45.550 45.100 0.008 0.000 0.883 288 G HN 0.782 nan 8.290 nan 0.000 0.570 289 E N 0.537 120.806 120.200 0.116 0.000 2.340 289 E HA 0.057 4.408 4.350 0.001 0.000 0.194 289 E C 0.310 177.045 176.600 0.226 0.000 0.996 289 E CA 0.233 56.749 56.400 0.193 0.000 0.869 289 E CB 0.143 29.911 29.700 0.114 0.000 0.835 289 E HN 0.443 nan 8.360 nan 0.000 0.493 290 E N 1.150 121.451 120.200 0.168 0.000 2.316 290 E HA 0.044 4.395 4.350 0.001 0.000 0.275 290 E C -1.841 174.906 176.600 0.245 0.000 1.029 290 E CA -2.078 54.415 56.400 0.154 0.000 0.871 290 E CB 0.680 30.440 29.700 0.099 0.000 1.022 290 E HN -0.071 nan 8.360 nan 0.000 0.418 291 P HA -0.193 nan 4.420 nan 0.000 0.218 291 P C 0.376 177.845 177.300 0.281 0.000 1.154 291 P CA 1.962 65.211 63.100 0.248 0.000 0.872 291 P CB 0.147 31.924 31.700 0.128 0.000 0.790 292 G N -1.667 107.231 108.800 0.162 0.000 2.795 292 G HA2 0.074 4.034 3.960 0.001 0.000 0.664 292 G HA3 0.074 4.034 3.960 0.001 0.000 0.664 292 G C -0.419 174.531 174.900 0.084 0.000 1.381 292 G CA -0.441 44.720 45.100 0.102 0.000 0.853 292 G HN 0.474 nan 8.290 nan 0.000 0.545 293 V N -2.663 117.287 119.914 0.060 0.000 3.164 293 V HA 0.925 5.045 4.120 0.001 0.000 0.313 293 V C 1.592 177.717 176.094 0.051 0.000 1.188 293 V CA -0.175 62.157 62.300 0.054 0.000 1.058 293 V CB 0.846 32.695 31.823 0.043 0.000 1.110 293 V HN 2.407 nan 8.190 nan 0.000 0.453 294 V N 0.000 119.943 119.914 0.048 0.000 2.409 294 V HA 0.000 4.121 4.120 0.001 0.000 0.244 294 V CA 0.000 62.327 62.300 0.045 0.000 1.235 294 V CB 0.000 31.844 31.823 0.035 0.000 1.184 294 V HN 0.000 nan 8.190 nan 0.000 0.556