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 1xgs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTEKLMKAG EIAKKVREKA IKLARPGMLL LELAESIEKM IMELGGKPAF DATA SEQUENCE PVNLSINEIA AHYTPYKGDT TVLKEGDYLK IDVGVHIDGF IADTAVTVRV DATA SEQUENCE GMEEDELMEA AKEALNAAIS VARAGVEIKE LGKAIENEIR KRGFKPIVNL DATA SEQUENCE SGHKIERYKL HAGISIPNIY RPHDNYVLKE GDVFAIEPFA TIGAGQVIEV DATA SEQUENCE PPTLIYMYVR DVPVRVAQAR FLLAKIKREY GTLPFAYRWL QNDMPEGQLK DATA SEQUENCE LALKTLEKAG AIYGYPVLKE IRNGIVAQFE HTIIVEKDSV IVTTE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.156 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.717 32.600 0.194 0.000 1.302 2 D N 1.620 121.741 120.400 -0.466 0.000 2.649 2 D HA 0.337 4.978 4.640 0.002 0.000 0.249 2 D C 0.247 176.273 176.300 -0.456 0.000 1.112 2 D CA 0.344 54.108 54.000 -0.393 0.000 0.850 2 D CB 2.471 43.088 40.800 -0.305 0.000 1.399 2 D HN 0.523 nan 8.370 nan 0.000 0.503 3 T N -0.801 113.610 114.554 -0.238 0.000 3.035 3 T HA -0.078 4.273 4.350 0.002 0.000 0.268 3 T C 1.265 175.874 174.700 -0.152 0.000 1.109 3 T CA 0.844 62.844 62.100 -0.166 0.000 1.119 3 T CB 0.139 68.956 68.868 -0.084 0.000 0.900 3 T HN 0.346 nan 8.240 nan 0.000 0.503 4 E N 1.411 121.515 120.200 -0.161 0.000 2.047 4 E HA -0.084 4.268 4.350 0.002 0.000 0.191 4 E C 2.329 178.860 176.600 -0.115 0.000 0.987 4 E CA 1.032 57.364 56.400 -0.114 0.000 0.799 4 E CB -0.071 29.572 29.700 -0.095 0.000 0.752 4 E HN 0.537 nan 8.360 nan 0.000 0.449 5 K N 0.521 120.805 120.400 -0.194 0.000 2.097 5 K HA -0.097 4.225 4.320 0.002 0.000 0.205 5 K C 2.205 178.781 176.600 -0.041 0.000 1.050 5 K CA 0.778 56.995 56.287 -0.117 0.000 0.938 5 K CB -0.071 32.335 32.500 -0.156 0.000 0.718 5 K HN 0.082 nan 8.250 nan 0.000 0.442 6 L N 0.398 121.559 121.223 -0.104 0.000 2.046 6 L HA -0.201 4.140 4.340 0.002 0.000 0.208 6 L C 2.501 179.378 176.870 0.011 0.000 1.077 6 L CA 0.878 55.725 54.840 0.011 0.000 0.747 6 L CB -0.281 41.772 42.059 -0.010 0.000 0.896 6 L HN 0.245 nan 8.230 nan 0.000 0.432 7 M N -0.388 119.198 119.600 -0.024 0.000 2.117 7 M HA -0.209 4.272 4.480 0.002 0.000 0.262 7 M C 2.296 178.594 176.300 -0.003 0.000 1.065 7 M CA 1.649 56.941 55.300 -0.014 0.000 1.114 7 M CB -0.925 31.659 32.600 -0.028 0.000 1.361 7 M HN 0.076 nan 8.290 nan 0.000 0.408 8 K N 0.813 121.209 120.400 -0.008 0.000 2.002 8 K HA -0.028 4.293 4.320 0.002 0.000 0.209 8 K C 1.917 178.526 176.600 0.014 0.000 1.048 8 K CA 1.949 58.236 56.287 0.000 0.000 0.930 8 K CB -0.597 31.901 32.500 -0.004 0.000 0.714 8 K HN 0.180 nan 8.250 nan 0.000 0.438 9 A N 0.166 123.006 122.820 0.033 0.000 1.908 9 A HA -0.076 4.245 4.320 0.002 0.000 0.218 9 A C 2.440 180.050 177.584 0.043 0.000 1.181 9 A CA 2.054 54.118 52.037 0.046 0.000 0.627 9 A CB -1.469 17.584 19.000 0.089 0.000 0.818 9 A HN 0.534 nan 8.150 nan 0.000 0.445 10 G N -0.716 108.111 108.800 0.045 0.000 2.408 10 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 10 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 10 G C 1.476 176.399 174.900 0.037 0.000 1.150 10 G CA 1.027 46.156 45.100 0.048 0.000 0.776 10 G HN 0.680 nan 8.290 nan 0.000 0.542 11 E N 0.191 120.404 120.200 0.022 0.000 2.051 11 E HA -0.118 4.233 4.350 0.002 0.000 0.192 11 E C 2.459 179.070 176.600 0.018 0.000 0.991 11 E CA 0.837 57.247 56.400 0.017 0.000 0.799 11 E CB -0.200 29.504 29.700 0.007 0.000 0.748 11 E HN 0.507 nan 8.360 nan 0.000 0.449 12 I N 0.911 121.489 120.570 0.014 0.000 2.315 12 I HA -0.219 3.952 4.170 0.002 0.000 0.248 12 I C 2.610 178.735 176.117 0.014 0.000 1.117 12 I CA 0.908 62.213 61.300 0.008 0.000 1.404 12 I CB -0.302 37.696 38.000 -0.004 0.000 1.071 12 I HN 0.172 nan 8.210 nan 0.000 0.419 13 A N 0.796 123.631 122.820 0.024 0.000 1.902 13 A HA -0.241 4.080 4.320 0.002 0.000 0.217 13 A C 2.428 180.041 177.584 0.047 0.000 1.181 13 A CA 1.710 53.767 52.037 0.032 0.000 0.623 13 A CB -0.485 18.546 19.000 0.051 0.000 0.818 13 A HN 0.335 nan 8.150 nan 0.000 0.443 14 K N 0.182 120.616 120.400 0.057 0.000 2.002 14 K HA -0.187 4.134 4.320 0.002 0.000 0.209 14 K C 1.958 178.587 176.600 0.048 0.000 1.048 14 K CA 1.771 58.098 56.287 0.067 0.000 0.930 14 K CB -0.301 32.239 32.500 0.065 0.000 0.714 14 K HN 0.443 nan 8.250 nan 0.000 0.438 15 K N 0.432 120.852 120.400 0.033 0.000 2.020 15 K HA -0.142 4.179 4.320 0.002 0.000 0.212 15 K C 2.155 178.769 176.600 0.023 0.000 1.050 15 K CA 1.754 58.055 56.287 0.024 0.000 0.929 15 K CB -0.278 32.231 32.500 0.015 0.000 0.714 15 K HN -0.002 nan 8.250 nan 0.000 0.443 16 V N 1.377 121.303 119.914 0.020 0.000 2.332 16 V HA -0.260 3.861 4.120 0.002 0.000 0.248 16 V C 2.468 178.576 176.094 0.024 0.000 1.055 16 V CA 1.718 64.028 62.300 0.017 0.000 1.038 16 V CB -0.481 31.347 31.823 0.009 0.000 0.651 16 V HN 0.332 nan 8.190 nan 0.000 0.450 17 R N -0.186 120.333 120.500 0.032 0.000 2.081 17 R HA -0.160 4.181 4.340 0.002 0.000 0.235 17 R C 2.276 178.596 176.300 0.034 0.000 1.131 17 R CA 1.528 57.649 56.100 0.036 0.000 0.960 17 R CB -0.140 30.190 30.300 0.049 0.000 0.856 17 R HN 0.453 nan 8.270 nan 0.000 0.436 18 E N 0.648 120.870 120.200 0.037 0.000 2.204 18 E HA -0.199 4.152 4.350 0.002 0.000 0.195 18 E C 1.725 178.340 176.600 0.025 0.000 0.990 18 E CA 1.075 57.495 56.400 0.034 0.000 0.821 18 E CB -0.047 29.674 29.700 0.036 0.000 0.750 18 E HN 0.322 nan 8.360 nan 0.000 0.477 19 K N 0.738 121.151 120.400 0.022 0.000 2.062 19 K HA -0.003 4.319 4.320 0.002 0.000 0.205 19 K C 2.067 178.677 176.600 0.017 0.000 1.051 19 K CA 1.091 57.388 56.287 0.017 0.000 0.941 19 K CB -0.105 32.404 32.500 0.015 0.000 0.719 19 K HN 0.050 nan 8.250 nan 0.000 0.440 20 A N 1.095 123.927 122.820 0.019 0.000 1.978 20 A HA -0.162 4.159 4.320 0.002 0.000 0.220 20 A C 2.068 179.660 177.584 0.013 0.000 1.170 20 A CA 1.581 53.630 52.037 0.019 0.000 0.636 20 A CB -0.678 18.336 19.000 0.024 0.000 0.810 20 A HN 0.377 nan 8.150 nan 0.000 0.448 21 I N -0.745 119.833 120.570 0.013 0.000 2.252 21 I HA -0.220 3.951 4.170 0.002 0.000 0.245 21 I C 2.229 178.350 176.117 0.006 0.000 1.102 21 I CA 1.144 62.450 61.300 0.009 0.000 1.385 21 I CB -0.194 37.817 38.000 0.017 0.000 1.064 21 I HN 0.142 nan 8.210 nan 0.000 0.414 22 K N 0.782 121.187 120.400 0.009 0.000 2.148 22 K HA -0.033 4.288 4.320 0.002 0.000 0.204 22 K C 1.931 178.534 176.600 0.004 0.000 1.050 22 K CA 1.210 57.501 56.287 0.006 0.000 0.942 22 K CB -0.310 32.195 32.500 0.008 0.000 0.724 22 K HN 0.386 nan 8.250 nan 0.000 0.446 23 L N 0.351 121.578 121.223 0.006 0.000 2.509 23 L HA 0.109 4.450 4.340 0.002 0.000 0.222 23 L C 1.068 177.940 176.870 0.003 0.000 1.123 23 L CA -0.099 54.745 54.840 0.006 0.000 0.856 23 L CB -0.221 41.845 42.059 0.011 0.000 0.985 23 L HN -0.120 nan 8.230 nan 0.000 0.456 24 A N 2.363 125.183 122.820 -0.000 0.000 3.026 24 A HA 0.217 4.538 4.320 0.002 0.000 0.272 24 A C 0.512 178.088 177.584 -0.013 0.000 1.782 24 A CA -0.269 51.764 52.037 -0.007 0.000 1.451 24 A CB -0.847 18.146 19.000 -0.012 0.000 1.081 24 A HN 0.408 nan 8.150 nan 0.000 0.611 25 R N 0.257 120.751 120.500 -0.010 0.000 2.787 25 R HA 0.680 5.022 4.340 0.002 0.000 0.271 25 R C -3.219 173.073 176.300 -0.014 0.000 0.993 25 R CA -2.271 53.822 56.100 -0.013 0.000 0.993 25 R CB 0.367 30.662 30.300 -0.008 0.000 1.155 25 R HN 0.059 nan 8.270 nan 0.000 0.486 26 P HA 0.017 nan 4.420 nan 0.000 0.265 26 P C 0.478 177.772 177.300 -0.010 0.000 1.193 26 P CA 1.476 64.567 63.100 -0.015 0.000 0.765 26 P CB 0.640 32.331 31.700 -0.015 0.000 0.823 27 G N 1.542 110.337 108.800 -0.009 0.000 2.195 27 G HA2 -0.289 3.673 3.960 0.002 0.000 0.246 27 G HA3 -0.289 3.673 3.960 0.002 0.000 0.246 27 G C 0.173 175.070 174.900 -0.004 0.000 0.984 27 G CA 0.111 45.208 45.100 -0.006 0.000 0.633 27 G HN 0.583 nan 8.290 nan 0.000 0.525 28 M N 2.136 121.733 119.600 -0.004 0.000 2.219 28 M HA 0.566 5.047 4.480 0.002 0.000 0.353 28 M C 0.526 176.826 176.300 0.000 0.000 1.304 28 M CA -0.428 54.873 55.300 0.000 0.000 1.115 28 M CB 0.264 32.865 32.600 0.001 0.000 1.664 28 M HN 0.149 nan 8.290 nan 0.000 0.459 29 L N 6.639 127.864 121.223 0.004 0.000 2.410 29 L HA 0.049 4.390 4.340 0.002 0.000 0.273 29 L C 1.195 178.072 176.870 0.012 0.000 1.152 29 L CA -0.255 54.587 54.840 0.003 0.000 0.855 29 L CB 0.606 42.667 42.059 0.002 0.000 1.129 29 L HN 0.901 nan 8.230 nan 0.000 0.463 30 L N 3.119 124.351 121.223 0.015 0.000 2.079 30 L HA -0.258 4.083 4.340 0.002 0.000 0.210 30 L C 2.205 179.109 176.870 0.056 0.000 1.081 30 L CA 0.949 55.815 54.840 0.044 0.000 0.752 30 L CB -0.309 41.792 42.059 0.070 0.000 0.896 30 L HN 0.636 nan 8.230 nan 0.000 0.433 31 L N 0.011 121.252 121.223 0.030 0.000 2.046 31 L HA -0.203 4.138 4.340 0.002 0.000 0.208 31 L C 2.389 179.285 176.870 0.043 0.000 1.077 31 L CA 1.759 56.617 54.840 0.030 0.000 0.747 31 L CB -0.494 41.559 42.059 -0.010 0.000 0.896 31 L HN 0.200 nan 8.230 nan 0.000 0.432 32 E N -0.831 119.387 120.200 0.030 0.000 2.051 32 E HA -0.246 4.105 4.350 0.002 0.000 0.192 32 E C 2.110 178.733 176.600 0.038 0.000 0.991 32 E CA 1.348 57.766 56.400 0.030 0.000 0.799 32 E CB -0.319 29.393 29.700 0.020 0.000 0.748 32 E HN 0.380 nan 8.360 nan 0.000 0.449 33 L N 1.118 122.365 121.223 0.039 0.000 2.017 33 L HA -0.149 4.192 4.340 0.002 0.000 0.208 33 L C 2.216 179.123 176.870 0.061 0.000 1.073 33 L CA 2.150 57.016 54.840 0.044 0.000 0.745 33 L CB -0.853 41.230 42.059 0.040 0.000 0.894 33 L HN 0.031 nan 8.230 nan 0.000 0.432 34 A N -0.925 121.944 122.820 0.081 0.000 1.877 34 A HA -0.186 4.135 4.320 0.002 0.000 0.216 34 A C 2.131 179.781 177.584 0.111 0.000 1.186 34 A CA 1.672 53.775 52.037 0.110 0.000 0.620 34 A CB -0.600 18.481 19.000 0.135 0.000 0.822 34 A HN 0.557 nan 8.150 nan 0.000 0.443 35 E N 0.302 120.560 120.200 0.096 0.000 2.077 35 E HA -0.123 4.228 4.350 0.002 0.000 0.193 35 E C 2.362 178.994 176.600 0.053 0.000 0.989 35 E CA 1.454 57.904 56.400 0.082 0.000 0.800 35 E CB -0.389 29.351 29.700 0.068 0.000 0.746 35 E HN 0.600 nan 8.360 nan 0.000 0.452 36 S N 0.981 116.707 115.700 0.044 0.000 2.368 36 S HA -0.100 4.372 4.470 0.002 0.000 0.224 36 S C 2.043 176.660 174.600 0.027 0.000 1.029 36 S CA 0.630 58.847 58.200 0.029 0.000 0.988 36 S CB -0.059 63.156 63.200 0.025 0.000 0.838 36 S HN 0.148 nan 8.310 nan 0.000 0.462 37 I N 2.131 122.724 120.570 0.039 0.000 2.179 37 I HA -0.132 4.039 4.170 0.002 0.000 0.242 37 I C 2.369 178.504 176.117 0.029 0.000 1.088 37 I CA 1.416 62.737 61.300 0.035 0.000 1.357 37 I CB -1.465 36.564 38.000 0.047 0.000 1.051 37 I HN 0.374 nan 8.210 nan 0.000 0.409 38 E N 0.394 120.623 120.200 0.048 0.000 2.110 38 E HA -0.234 4.117 4.350 0.002 0.000 0.193 38 E C 2.081 178.674 176.600 -0.011 0.000 0.988 38 E CA 0.987 57.407 56.400 0.033 0.000 0.804 38 E CB 0.013 29.763 29.700 0.084 0.000 0.745 38 E HN 0.212 nan 8.360 nan 0.000 0.458 39 K N 0.654 121.051 120.400 -0.006 0.000 2.097 39 K HA -0.041 4.281 4.320 0.002 0.000 0.205 39 K C 1.914 178.502 176.600 -0.020 0.000 1.050 39 K CA 0.902 57.176 56.287 -0.021 0.000 0.938 39 K CB -0.136 32.358 32.500 -0.010 0.000 0.718 39 K HN 0.090 nan 8.250 nan 0.000 0.442 40 M N -0.042 119.553 119.600 -0.009 0.000 2.159 40 M HA -0.130 4.351 4.480 0.002 0.000 0.263 40 M C 1.592 177.881 176.300 -0.017 0.000 1.063 40 M CA 1.524 56.818 55.300 -0.009 0.000 1.110 40 M CB -0.072 32.527 32.600 -0.001 0.000 1.374 40 M HN 0.086 nan 8.290 nan 0.000 0.411 41 I N 0.256 120.813 120.570 -0.021 0.000 2.208 41 I HA -0.369 3.802 4.170 0.002 0.000 0.245 41 I C 2.370 178.459 176.117 -0.046 0.000 1.097 41 I CA 1.518 62.798 61.300 -0.032 0.000 1.363 41 I CB -0.461 37.517 38.000 -0.038 0.000 1.051 41 I HN 0.433 nan 8.210 nan 0.000 0.413 42 M N -0.238 119.330 119.600 -0.052 0.000 2.254 42 M HA -0.157 4.324 4.480 0.002 0.000 0.265 42 M C 2.038 178.311 176.300 -0.044 0.000 1.066 42 M CA 1.598 56.863 55.300 -0.060 0.000 1.123 42 M CB -0.545 32.012 32.600 -0.071 0.000 1.388 42 M HN 0.196 nan 8.290 nan 0.000 0.425 43 E N 0.880 121.060 120.200 -0.034 0.000 2.106 43 E HA -0.110 4.241 4.350 0.002 0.000 0.192 43 E C 1.915 178.501 176.600 -0.023 0.000 0.984 43 E CA 0.968 57.352 56.400 -0.025 0.000 0.806 43 E CB -0.123 29.567 29.700 -0.018 0.000 0.750 43 E HN 0.499 nan 8.360 nan 0.000 0.458 44 L N -0.795 120.414 121.223 -0.023 0.000 2.478 44 L HA 0.070 4.411 4.340 0.002 0.000 0.223 44 L C 1.462 178.317 176.870 -0.024 0.000 1.140 44 L CA 0.619 55.447 54.840 -0.020 0.000 0.842 44 L CB 0.103 42.153 42.059 -0.016 0.000 0.953 44 L HN 0.352 nan 8.230 nan 0.000 0.452 45 G N -0.738 108.042 108.800 -0.033 0.000 2.175 45 G HA2 -0.150 3.812 3.960 0.002 0.000 0.182 45 G HA3 -0.150 3.812 3.960 0.002 0.000 0.182 45 G C 0.307 175.174 174.900 -0.056 0.000 1.003 45 G CA -0.371 44.706 45.100 -0.038 0.000 0.666 45 G HN 0.499 nan 8.290 nan 0.000 0.506 46 G N -0.676 108.082 108.800 -0.070 0.000 2.667 46 G HA2 0.688 4.649 3.960 0.002 0.000 0.310 46 G HA3 0.688 4.649 3.960 0.002 0.000 0.310 46 G C -0.713 174.095 174.900 -0.153 0.000 1.259 46 G CA -0.692 44.340 45.100 -0.114 0.000 1.019 46 G HN 0.268 nan 8.290 nan 0.000 0.496 47 K N 0.326 120.570 120.400 -0.261 0.000 2.316 47 K HA 0.414 4.735 4.320 0.002 0.000 0.251 47 K C -2.671 173.873 176.600 -0.094 0.000 0.934 47 K CA -1.660 54.492 56.287 -0.225 0.000 0.802 47 K CB 2.735 35.035 32.500 -0.333 0.000 1.171 47 K HN 0.166 nan 8.250 nan 0.000 0.426 48 P HA -0.009 nan 4.420 nan 0.000 0.268 48 P C -0.403 177.068 177.300 0.285 0.000 1.204 48 P CA 0.200 63.355 63.100 0.092 0.000 0.768 48 P CB 0.884 32.687 31.700 0.171 0.000 0.842 49 A N 3.763 126.674 122.820 0.152 0.000 2.123 49 A HA 0.248 4.569 4.320 0.002 0.000 0.214 49 A C 0.393 178.212 177.584 0.393 0.000 1.152 49 A CA 0.964 53.176 52.037 0.293 0.000 0.728 49 A CB -0.816 18.322 19.000 0.229 0.000 0.814 49 A HN 0.630 nan 8.150 nan 0.000 0.464 50 F N -4.237 115.893 119.950 0.300 0.000 2.770 50 F HA 0.615 5.143 4.527 0.002 0.000 0.313 50 F C -3.316 172.615 175.800 0.220 0.000 1.154 50 F CA -2.701 55.422 58.000 0.204 0.000 0.923 50 F CB 0.717 39.772 39.000 0.092 0.000 1.301 50 F HN -0.243 nan 8.300 nan 0.000 0.449 51 P HA 0.123 nan 4.420 nan 0.000 0.271 51 P C -0.374 177.077 177.300 0.252 0.000 1.218 51 P CA -0.116 63.079 63.100 0.157 0.000 0.780 51 P CB 1.651 33.176 31.700 -0.290 0.000 0.901 52 V N 3.991 124.032 119.914 0.212 0.000 2.509 52 V HA -0.067 4.054 4.120 0.002 0.000 0.297 52 V C 1.124 177.345 176.094 0.211 0.000 1.014 52 V CA 0.553 62.966 62.300 0.188 0.000 1.127 52 V CB -1.110 30.800 31.823 0.145 0.000 0.925 52 V HN 0.521 nan 8.190 nan 0.000 0.480 53 N N 5.534 124.391 118.700 0.262 0.000 2.455 53 N HA 0.470 5.211 4.740 0.002 0.000 0.280 53 N C -0.859 174.768 175.510 0.194 0.000 1.055 53 N CA -0.545 52.642 53.050 0.227 0.000 0.961 53 N CB 1.444 40.070 38.487 0.232 0.000 1.121 53 N HN 0.500 nan 8.380 nan 0.000 0.476 54 L N 2.396 123.751 121.223 0.221 0.000 2.433 54 L HA 0.270 4.612 4.340 0.002 0.000 0.256 54 L C -0.608 176.348 176.870 0.144 0.000 1.063 54 L CA -0.389 54.548 54.840 0.161 0.000 0.922 54 L CB 1.121 43.275 42.059 0.158 0.000 1.238 54 L HN 0.363 nan 8.230 nan 0.000 0.466 55 S N 3.422 119.179 115.700 0.096 0.000 2.438 55 S HA 0.599 5.070 4.470 0.002 0.000 0.316 55 S C -0.083 174.515 174.600 -0.002 0.000 1.084 55 S CA -0.420 57.811 58.200 0.052 0.000 1.107 55 S CB 1.298 64.557 63.200 0.098 0.000 0.981 55 S HN 0.309 nan 8.310 nan 0.000 0.466 56 I N 3.891 124.423 120.570 -0.062 0.000 2.353 56 I HA 0.280 4.451 4.170 0.002 0.000 0.293 56 I C 0.691 176.799 176.117 -0.016 0.000 0.992 56 I CA -0.380 60.897 61.300 -0.038 0.000 1.268 56 I CB 0.729 38.681 38.000 -0.081 0.000 1.387 56 I HN 0.601 nan 8.210 nan 0.000 0.478 57 N N 4.109 122.829 118.700 0.034 0.000 1.518 57 N HA -0.322 4.419 4.740 0.002 0.000 0.146 57 N C 1.350 176.835 175.510 -0.043 0.000 0.621 57 N CA 2.022 55.075 53.050 0.005 0.000 1.108 57 N CB -0.729 37.768 38.487 0.015 0.000 1.310 57 N HN 0.820 nan 8.380 nan 0.000 0.457 58 E N 1.994 122.168 120.200 -0.043 0.000 2.427 58 E HA -0.066 4.285 4.350 0.002 0.000 0.196 58 E C 0.394 176.973 176.600 -0.035 0.000 1.028 58 E CA 0.612 56.985 56.400 -0.045 0.000 0.864 58 E CB -0.056 29.620 29.700 -0.040 0.000 0.813 58 E HN 0.544 nan 8.360 nan 0.000 0.514 59 I N 2.412 122.965 120.570 -0.027 0.000 2.421 59 I HA 0.051 4.222 4.170 0.002 0.000 0.291 59 I C 1.288 177.407 176.117 0.003 0.000 1.089 59 I CA 0.005 61.297 61.300 -0.013 0.000 1.354 59 I CB 0.590 38.580 38.000 -0.017 0.000 1.413 59 I HN 0.045 nan 8.210 nan 0.000 0.513 60 A N 5.805 128.612 122.820 -0.021 0.000 1.903 60 A HA 0.518 4.839 4.320 0.002 0.000 0.213 60 A C 1.032 178.648 177.584 0.053 0.000 1.185 60 A CA 1.202 53.237 52.037 -0.003 0.000 0.628 60 A CB 0.163 19.060 19.000 -0.173 0.000 0.830 60 A HN 0.808 nan 8.150 nan 0.000 0.446 61 A N -4.103 118.690 122.820 -0.045 0.000 2.511 61 A HA 0.562 4.883 4.320 0.002 0.000 0.293 61 A C 0.141 177.729 177.584 0.008 0.000 1.098 61 A CA 0.179 52.194 52.037 -0.037 0.000 0.643 61 A CB -0.390 18.474 19.000 -0.228 0.000 1.302 61 A HN 0.770 nan 8.150 nan 0.000 0.446 62 H N -2.674 116.382 119.070 -0.024 0.000 3.109 62 H HA -0.213 4.344 4.556 0.002 0.000 0.245 62 H C -0.768 174.549 175.328 -0.018 0.000 1.187 62 H CA 1.223 57.228 56.048 -0.072 0.000 1.136 62 H CB -1.285 28.396 29.762 -0.135 0.000 1.243 62 H HN 0.671 nan 8.280 nan 0.000 0.328 63 Y N 1.305 121.657 120.300 0.088 0.000 2.335 63 Y HA 0.446 4.997 4.550 0.002 0.000 0.339 63 Y C -0.118 175.826 175.900 0.072 0.000 0.987 63 Y CA -0.167 57.973 58.100 0.067 0.000 1.140 63 Y CB 1.675 40.172 38.460 0.060 0.000 1.173 63 Y HN 0.115 nan 8.280 nan 0.000 0.486 64 T N 8.737 123.115 114.554 -0.293 0.000 2.928 64 T HA 0.467 4.818 4.350 0.002 0.000 0.296 64 T C -2.853 171.737 174.700 -0.184 0.000 1.000 64 T CA -2.124 59.931 62.100 -0.075 0.000 0.989 64 T CB 1.142 69.978 68.868 -0.053 0.000 1.005 64 T HN 0.403 nan 8.240 nan 0.000 0.442 65 P HA 0.189 nan 4.420 nan 0.000 0.270 65 P C -1.381 175.970 177.300 0.084 0.000 1.221 65 P CA 0.131 63.262 63.100 0.052 0.000 0.788 65 P CB 0.132 31.881 31.700 0.081 0.000 0.904 66 Y N -2.229 118.117 120.300 0.077 0.000 2.576 66 Y HA 0.571 5.122 4.550 0.002 0.000 0.346 66 Y C -0.252 175.727 175.900 0.133 0.000 1.018 66 Y CA -1.777 56.400 58.100 0.129 0.000 1.050 66 Y CB 0.871 39.434 38.460 0.172 0.000 1.280 66 Y HN -0.037 nan 8.280 nan 0.000 0.474 67 K N 1.575 122.110 120.400 0.226 0.000 2.453 67 K HA 0.296 4.617 4.320 0.002 0.000 0.280 67 K C 0.895 177.584 176.600 0.149 0.000 1.045 67 K CA 1.170 57.538 56.287 0.135 0.000 1.059 67 K CB 0.173 32.761 32.500 0.147 0.000 0.901 67 K HN 1.190 nan 8.250 nan 0.000 0.475 68 G N 2.460 111.278 108.800 0.030 0.000 2.179 68 G HA2 -0.228 3.733 3.960 0.002 0.000 0.220 68 G HA3 -0.228 3.733 3.960 0.002 0.000 0.220 68 G C -0.092 174.766 174.900 -0.071 0.000 0.990 68 G CA 0.026 45.157 45.100 0.051 0.000 0.646 68 G HN 0.605 nan 8.290 nan 0.000 0.517 69 D N 1.423 121.592 120.400 -0.385 0.000 2.343 69 D HA 0.471 5.112 4.640 0.002 0.000 0.255 69 D C 1.735 177.929 176.300 -0.176 0.000 1.187 69 D CA 0.766 54.449 54.000 -0.529 0.000 0.875 69 D CB 1.009 41.271 40.800 -0.897 0.000 1.136 69 D HN 0.316 nan 8.370 nan 0.000 0.469 70 T N -0.230 114.281 114.554 -0.072 0.000 3.105 70 T HA 0.101 4.452 4.350 0.002 0.000 0.253 70 T C 0.635 175.325 174.700 -0.018 0.000 1.047 70 T CA -0.424 61.660 62.100 -0.026 0.000 0.944 70 T CB -0.345 68.526 68.868 0.004 0.000 1.016 70 T HN 0.233 nan 8.240 nan 0.000 0.544 71 T N 3.626 118.167 114.554 -0.023 0.000 2.902 71 T HA 0.420 4.771 4.350 0.002 0.000 0.301 71 T C 0.304 174.990 174.700 -0.024 0.000 1.012 71 T CA -0.277 61.808 62.100 -0.024 0.000 1.151 71 T CB 0.715 69.556 68.868 -0.046 0.000 0.946 71 T HN 0.513 nan 8.240 nan 0.000 0.542 72 V N 2.103 122.003 119.914 -0.023 0.000 2.864 72 V HA 0.660 4.781 4.120 0.002 0.000 0.314 72 V C -0.291 175.790 176.094 -0.023 0.000 1.073 72 V CA -1.449 60.841 62.300 -0.017 0.000 0.956 72 V CB 1.457 33.274 31.823 -0.010 0.000 1.023 72 V HN 0.742 nan 8.190 nan 0.000 0.435 73 L N 2.549 123.760 121.223 -0.019 0.000 2.416 73 L HA 0.466 4.807 4.340 0.002 0.000 0.272 73 L C 0.413 177.271 176.870 -0.020 0.000 1.161 73 L CA 0.056 54.883 54.840 -0.022 0.000 0.845 73 L CB 0.594 42.642 42.059 -0.020 0.000 1.119 73 L HN 0.702 nan 8.230 nan 0.000 0.464 74 K N 2.318 122.705 120.400 -0.021 0.000 2.203 74 K HA 0.280 4.601 4.320 0.002 0.000 0.251 74 K C -0.517 176.069 176.600 -0.024 0.000 0.944 74 K CA -0.839 55.438 56.287 -0.017 0.000 0.829 74 K CB 2.025 34.518 32.500 -0.011 0.000 1.125 74 K HN 0.495 nan 8.250 nan 0.000 0.430 75 E N 0.439 120.625 120.200 -0.024 0.000 2.414 75 E HA 0.010 4.362 4.350 0.002 0.000 0.263 75 E C 0.531 177.107 176.600 -0.040 0.000 1.000 75 E CA 1.094 57.473 56.400 -0.035 0.000 0.914 75 E CB 0.296 29.980 29.700 -0.027 0.000 0.948 75 E HN 0.767 nan 8.360 nan 0.000 0.444 76 G N 4.065 112.820 108.800 -0.074 0.000 2.254 76 G HA2 -0.224 3.737 3.960 0.002 0.000 0.225 76 G HA3 -0.224 3.737 3.960 0.002 0.000 0.225 76 G C -0.189 174.644 174.900 -0.113 0.000 1.003 76 G CA 0.074 45.120 45.100 -0.090 0.000 0.622 76 G HN 0.660 nan 8.290 nan 0.000 0.507 77 D N 0.506 120.870 120.400 -0.060 0.000 2.458 77 D HA 0.342 4.983 4.640 0.002 0.000 0.243 77 D C -0.031 176.237 176.300 -0.054 0.000 1.146 77 D CA 0.323 54.323 54.000 0.001 0.000 0.877 77 D CB 0.181 40.978 40.800 -0.005 0.000 1.176 77 D HN 0.277 nan 8.370 nan 0.000 0.461 78 Y N 2.023 122.301 120.300 -0.037 0.000 2.650 78 Y HA 0.206 4.757 4.550 0.002 0.000 0.343 78 Y C 0.338 176.202 175.900 -0.059 0.000 1.078 78 Y CA -0.770 57.302 58.100 -0.047 0.000 1.356 78 Y CB 0.284 38.715 38.460 -0.048 0.000 1.204 78 Y HN 0.197 nan 8.280 nan 0.000 0.508 79 L N 4.822 126.062 121.223 0.027 0.000 2.278 79 L HA 0.352 4.693 4.340 0.002 0.000 0.287 79 L C -0.582 176.267 176.870 -0.035 0.000 1.072 79 L CA -0.502 54.336 54.840 -0.004 0.000 0.819 79 L CB 0.291 42.337 42.059 -0.022 0.000 1.176 79 L HN 0.351 nan 8.230 nan 0.000 0.435 80 K N 6.770 127.152 120.400 -0.030 0.000 2.253 80 K HA 0.470 4.791 4.320 0.002 0.000 0.277 80 K C -0.962 175.620 176.600 -0.030 0.000 1.053 80 K CA -0.185 56.056 56.287 -0.078 0.000 0.892 80 K CB 1.012 33.477 32.500 -0.058 0.000 1.102 80 K HN 0.568 nan 8.250 nan 0.000 0.469 81 I N 2.539 123.077 120.570 -0.054 0.000 2.328 81 I HA 0.129 4.300 4.170 0.002 0.000 0.287 81 I C -0.378 175.754 176.117 0.025 0.000 1.012 81 I CA -0.492 60.812 61.300 0.008 0.000 1.195 81 I CB 1.020 39.019 38.000 -0.001 0.000 1.350 81 I HN 0.476 nan 8.210 nan 0.000 0.464 82 D N 7.089 127.557 120.400 0.114 0.000 2.425 82 D HA 0.462 5.103 4.640 0.002 0.000 0.240 82 D C -0.939 175.565 176.300 0.341 0.000 1.080 82 D CA -0.220 53.902 54.000 0.204 0.000 0.836 82 D CB 1.978 42.904 40.800 0.210 0.000 1.125 82 D HN 0.285 nan 8.370 nan 0.000 0.525 83 V N 1.100 121.163 119.914 0.249 0.000 2.735 83 V HA 1.033 5.154 4.120 0.002 0.000 0.310 83 V C 0.046 176.064 176.094 -0.126 0.000 1.061 83 V CA -0.726 61.591 62.300 0.028 0.000 0.913 83 V CB 1.658 33.482 31.823 0.001 0.000 1.005 83 V HN 0.504 nan 8.190 nan 0.000 0.428 84 G N 2.026 110.359 108.800 -0.777 0.000 2.591 84 G HA2 0.707 4.668 3.960 0.002 0.000 0.306 84 G HA3 0.707 4.668 3.960 0.002 0.000 0.306 84 G C -1.544 173.164 174.900 -0.319 0.000 1.334 84 G CA -0.797 43.940 45.100 -0.606 0.000 0.981 84 G HN 1.118 nan 8.290 nan 0.000 0.491 85 V N 2.710 122.585 119.914 -0.065 0.000 2.925 85 V HA 0.642 4.763 4.120 0.002 0.000 0.311 85 V C -0.691 175.468 176.094 0.109 0.000 1.104 85 V CA -0.927 61.373 62.300 -0.001 0.000 0.954 85 V CB 1.995 33.811 31.823 -0.012 0.000 1.022 85 V HN 1.058 nan 8.190 nan 0.000 0.427 86 H N 3.863 122.944 119.070 0.018 0.000 2.768 86 H HA 0.651 5.208 4.556 0.002 0.000 0.371 86 H C -2.058 173.285 175.328 0.025 0.000 1.151 86 H CA -1.188 54.870 56.048 0.017 0.000 1.165 86 H CB 2.434 32.187 29.762 -0.015 0.000 1.722 86 H HN 0.444 nan 8.280 nan 0.000 0.543 87 I N 3.474 124.106 120.570 0.104 0.000 2.495 87 I HA 0.095 4.266 4.170 0.002 0.000 0.277 87 I C -0.371 175.865 176.117 0.197 0.000 1.045 87 I CA -0.294 61.045 61.300 0.065 0.000 1.135 87 I CB 0.463 38.517 38.000 0.090 0.000 1.241 87 I HN 0.775 nan 8.210 nan 0.000 0.469 88 D N 5.371 125.888 120.400 0.196 0.000 2.723 88 D HA -0.190 4.451 4.640 0.002 0.000 0.236 88 D C 1.270 177.438 176.300 -0.220 0.000 1.138 88 D CA 1.482 55.591 54.000 0.182 0.000 0.676 88 D CB -0.907 40.020 40.800 0.213 0.000 1.069 88 D HN 1.077 nan 8.370 nan 0.000 0.430 89 G N -1.244 107.239 108.800 -0.528 0.000 2.258 89 G HA2 -0.322 3.639 3.960 0.002 0.000 0.233 89 G HA3 -0.322 3.639 3.960 0.002 0.000 0.233 89 G C 0.198 174.586 174.900 -0.853 0.000 1.006 89 G CA -0.060 44.100 45.100 -1.567 0.000 0.620 89 G HN 0.326 nan 8.290 nan 0.000 0.511 90 F N 1.974 121.822 119.950 -0.170 0.000 2.444 90 F HA 0.648 5.176 4.527 0.002 0.000 0.360 90 F C 1.014 176.821 175.800 0.012 0.000 1.106 90 F CA -0.580 57.382 58.000 -0.063 0.000 1.170 90 F CB 0.651 39.631 39.000 -0.033 0.000 1.113 90 F HN 0.005 nan 8.300 nan 0.000 0.521 91 I N 2.932 123.590 120.570 0.146 0.000 2.488 91 I HA 0.636 4.807 4.170 0.002 0.000 0.299 91 I C -0.074 176.129 176.117 0.144 0.000 0.984 91 I CA -0.735 60.653 61.300 0.146 0.000 1.250 91 I CB 1.583 39.656 38.000 0.121 0.000 1.389 91 I HN 0.642 nan 8.210 nan 0.000 0.488 92 A N 3.772 126.677 122.820 0.142 0.000 2.335 92 A HA 0.599 4.920 4.320 0.002 0.000 0.304 92 A C -1.399 176.286 177.584 0.169 0.000 1.118 92 A CA -0.424 51.690 52.037 0.129 0.000 0.757 92 A CB 1.088 20.146 19.000 0.097 0.000 1.188 92 A HN 0.639 nan 8.150 nan 0.000 0.460 93 D N 1.404 121.924 120.400 0.200 0.000 2.549 93 D HA 0.643 5.284 4.640 0.002 0.000 0.251 93 D C -0.693 175.739 176.300 0.221 0.000 1.153 93 D CA 0.234 54.415 54.000 0.302 0.000 0.861 93 D CB 1.705 42.709 40.800 0.340 0.000 1.207 93 D HN 0.444 nan 8.370 nan 0.000 0.543 94 T N 1.430 116.113 114.554 0.215 0.000 2.883 94 T HA 0.859 5.210 4.350 0.002 0.000 0.301 94 T C -1.779 172.973 174.700 0.087 0.000 1.158 94 T CA -0.303 61.875 62.100 0.131 0.000 1.007 94 T CB 1.230 70.186 68.868 0.146 0.000 1.186 94 T HN 0.541 nan 8.240 nan 0.000 0.499 95 A N 1.656 124.461 122.820 -0.025 0.000 2.612 95 A HA 0.873 5.194 4.320 0.002 0.000 0.293 95 A C -1.448 176.009 177.584 -0.211 0.000 1.075 95 A CA -0.577 51.406 52.037 -0.090 0.000 0.680 95 A CB 1.679 20.607 19.000 -0.121 0.000 1.279 95 A HN 1.259 nan 8.150 nan 0.000 0.411 96 V N 0.093 119.832 119.914 -0.291 0.000 3.147 96 V HA 0.822 4.943 4.120 0.002 0.000 0.306 96 V C -0.880 174.862 176.094 -0.587 0.000 1.209 96 V CA -0.150 61.857 62.300 -0.489 0.000 1.023 96 V CB 2.563 34.316 31.823 -0.117 0.000 1.059 96 V HN 1.151 nan 8.190 nan 0.000 0.435 97 T N 3.855 117.879 114.554 -0.883 0.000 2.823 97 T HA 0.746 5.097 4.350 0.002 0.000 0.279 97 T C -0.991 173.619 174.700 -0.151 0.000 0.998 97 T CA -0.375 61.459 62.100 -0.443 0.000 0.994 97 T CB 1.537 70.147 68.868 -0.431 0.000 0.960 97 T HN 0.623 nan 8.240 nan 0.000 0.448 98 V N 2.975 122.838 119.914 -0.085 0.000 2.638 98 V HA 0.507 4.628 4.120 0.002 0.000 0.306 98 V C -0.052 175.970 176.094 -0.120 0.000 1.052 98 V CA -1.071 61.195 62.300 -0.057 0.000 0.885 98 V CB 1.986 33.781 31.823 -0.046 0.000 0.999 98 V HN 0.749 nan 8.190 nan 0.000 0.424 99 R N 3.443 123.830 120.500 -0.188 0.000 2.296 99 R HA 0.466 4.807 4.340 0.002 0.000 0.327 99 R C -0.647 175.529 176.300 -0.206 0.000 1.137 99 R CA -0.392 55.488 56.100 -0.366 0.000 1.020 99 R CB 0.776 30.754 30.300 -0.537 0.000 1.110 99 R HN 0.620 nan 8.270 nan 0.000 0.499 100 V N 4.846 124.667 119.914 -0.155 0.000 2.644 100 V HA -0.085 4.036 4.120 0.002 0.000 0.303 100 V C 1.557 177.602 176.094 -0.081 0.000 1.058 100 V CA 1.789 64.034 62.300 -0.092 0.000 1.228 100 V CB 0.424 32.207 31.823 -0.067 0.000 0.861 100 V HN 1.163 nan 8.190 nan 0.000 0.484 101 G N 3.964 112.730 108.800 -0.058 0.000 2.166 101 G HA2 -0.298 3.664 3.960 0.002 0.000 0.260 101 G HA3 -0.298 3.664 3.960 0.002 0.000 0.260 101 G C -0.073 174.796 174.900 -0.052 0.000 0.986 101 G CA 0.902 45.974 45.100 -0.046 0.000 0.683 101 G HN 0.604 nan 8.290 nan 0.000 0.527 102 M N -0.422 119.134 119.600 -0.073 0.000 2.704 102 M HA 0.478 4.959 4.480 0.002 0.000 0.284 102 M C -0.039 176.220 176.300 -0.068 0.000 1.275 102 M CA -1.026 54.230 55.300 -0.074 0.000 0.811 102 M CB 1.690 34.228 32.600 -0.104 0.000 1.741 102 M HN 0.250 nan 8.290 nan 0.000 0.458 103 E N 1.051 121.220 120.200 -0.052 0.000 2.318 103 E HA 0.283 4.634 4.350 0.002 0.000 0.265 103 E C -1.017 175.562 176.600 -0.034 0.000 1.069 103 E CA -0.639 55.742 56.400 -0.032 0.000 0.893 103 E CB 0.789 30.480 29.700 -0.015 0.000 1.076 103 E HN 0.638 nan 8.360 nan 0.000 0.414 104 E N 1.494 121.690 120.200 -0.007 0.000 2.413 104 E HA 0.034 4.385 4.350 0.002 0.000 0.263 104 E C -0.374 176.245 176.600 0.032 0.000 1.015 104 E CA -0.344 56.067 56.400 0.019 0.000 0.916 104 E CB 0.528 30.253 29.700 0.041 0.000 0.947 104 E HN 0.527 nan 8.360 nan 0.000 0.440 105 D N 2.073 122.513 120.400 0.067 0.000 2.616 105 D HA 0.108 4.749 4.640 0.002 0.000 0.260 105 D C 0.271 176.627 176.300 0.092 0.000 1.158 105 D CA -0.630 53.425 54.000 0.092 0.000 1.085 105 D CB 0.266 41.150 40.800 0.140 0.000 1.222 105 D HN 0.468 nan 8.370 nan 0.000 0.626 106 E N -0.620 119.658 120.200 0.131 0.000 2.106 106 E HA -0.034 4.318 4.350 0.002 0.000 0.192 106 E C 1.743 178.363 176.600 0.034 0.000 0.984 106 E CA 0.534 57.044 56.400 0.184 0.000 0.806 106 E CB -0.354 29.560 29.700 0.357 0.000 0.750 106 E HN 0.350 nan 8.360 nan 0.000 0.458 107 L N 0.156 121.219 121.223 -0.266 0.000 2.017 107 L HA -0.121 4.220 4.340 0.002 0.000 0.208 107 L C 2.049 178.737 176.870 -0.302 0.000 1.073 107 L CA 1.828 56.165 54.840 -0.838 0.000 0.745 107 L CB -0.328 41.331 42.059 -0.665 0.000 0.894 107 L HN 0.148 nan 8.230 nan 0.000 0.432 108 M N -0.904 118.686 119.600 -0.016 0.000 2.175 108 M HA -0.203 4.278 4.480 0.002 0.000 0.264 108 M C 2.222 178.562 176.300 0.066 0.000 1.063 108 M CA 1.976 57.386 55.300 0.183 0.000 1.119 108 M CB -0.516 32.248 32.600 0.272 0.000 1.377 108 M HN 0.383 nan 8.290 nan 0.000 0.415 109 E N 0.789 120.980 120.200 -0.014 0.000 2.110 109 E HA -0.199 4.152 4.350 0.002 0.000 0.193 109 E C 1.955 178.520 176.600 -0.059 0.000 0.988 109 E CA 1.319 57.677 56.400 -0.070 0.000 0.804 109 E CB 0.032 29.728 29.700 -0.007 0.000 0.745 109 E HN 0.474 nan 8.360 nan 0.000 0.458 110 A N 1.419 124.239 122.820 -0.000 0.000 1.858 110 A HA -0.121 4.200 4.320 0.002 0.000 0.216 110 A C 2.459 180.053 177.584 0.017 0.000 1.190 110 A CA 1.995 54.065 52.037 0.054 0.000 0.617 110 A CB -0.950 18.141 19.000 0.152 0.000 0.827 110 A HN 0.432 nan 8.150 nan 0.000 0.443 111 A N -0.245 122.588 122.820 0.021 0.000 1.902 111 A HA -0.198 4.123 4.320 0.002 0.000 0.217 111 A C 2.166 179.763 177.584 0.020 0.000 1.181 111 A CA 2.129 54.221 52.037 0.091 0.000 0.623 111 A CB -0.497 18.640 19.000 0.230 0.000 0.818 111 A HN 0.586 nan 8.150 nan 0.000 0.443 112 K N -0.643 119.600 120.400 -0.260 0.000 2.026 112 K HA -0.180 4.141 4.320 0.002 0.000 0.208 112 K C 1.793 178.238 176.600 -0.257 0.000 1.048 112 K CA 1.556 57.476 56.287 -0.612 0.000 0.929 112 K CB -0.146 31.711 32.500 -1.072 0.000 0.713 112 K HN 0.351 nan 8.250 nan 0.000 0.439 113 E N 0.424 120.526 120.200 -0.162 0.000 2.150 113 E HA -0.140 4.211 4.350 0.002 0.000 0.193 113 E C 1.923 178.503 176.600 -0.033 0.000 0.985 113 E CA 1.073 57.425 56.400 -0.078 0.000 0.814 113 E CB -0.226 29.447 29.700 -0.044 0.000 0.752 113 E HN 0.448 nan 8.360 nan 0.000 0.466 114 A N 1.259 124.072 122.820 -0.013 0.000 1.902 114 A HA -0.167 4.154 4.320 0.002 0.000 0.217 114 A C 2.249 179.843 177.584 0.018 0.000 1.181 114 A CA 1.333 53.381 52.037 0.018 0.000 0.623 114 A CB -0.562 18.463 19.000 0.042 0.000 0.818 114 A HN 0.257 nan 8.150 nan 0.000 0.443 115 L N 0.370 121.599 121.223 0.010 0.000 2.027 115 L HA -0.144 4.197 4.340 0.002 0.000 0.206 115 L C 1.774 178.664 176.870 0.034 0.000 1.074 115 L CA 2.374 57.232 54.840 0.031 0.000 0.745 115 L CB -0.822 41.261 42.059 0.039 0.000 0.898 115 L HN 0.314 nan 8.230 nan 0.000 0.433 116 N N 0.300 119.004 118.700 0.008 0.000 2.205 116 N HA -0.136 4.605 4.740 0.002 0.000 0.186 116 N C 1.807 177.322 175.510 0.008 0.000 1.015 116 N CA 1.494 54.550 53.050 0.011 0.000 0.862 116 N CB -0.513 37.964 38.487 -0.016 0.000 0.986 116 N HN 0.568 nan 8.380 nan 0.000 0.429 117 A N 0.681 123.504 122.820 0.004 0.000 1.898 117 A HA 0.105 4.426 4.320 0.002 0.000 0.216 117 A C 2.329 179.918 177.584 0.008 0.000 1.181 117 A CA 1.731 53.771 52.037 0.004 0.000 0.620 117 A CB -0.788 18.215 19.000 0.005 0.000 0.819 117 A HN 0.297 nan 8.150 nan 0.000 0.442 118 A N -0.093 122.736 122.820 0.015 0.000 1.898 118 A HA -0.041 4.281 4.320 0.002 0.000 0.216 118 A C 2.105 179.694 177.584 0.007 0.000 1.181 118 A CA 1.459 53.502 52.037 0.012 0.000 0.620 118 A CB -0.575 18.436 19.000 0.018 0.000 0.819 118 A HN 0.480 nan 8.150 nan 0.000 0.442 119 I N 0.721 121.302 120.570 0.019 0.000 2.252 119 I HA -0.237 3.934 4.170 0.002 0.000 0.245 119 I C 2.806 178.926 176.117 0.006 0.000 1.102 119 I CA 1.548 62.858 61.300 0.017 0.000 1.385 119 I CB -0.216 37.803 38.000 0.031 0.000 1.064 119 I HN 0.504 nan 8.210 nan 0.000 0.414 120 S N 0.575 116.277 115.700 0.004 0.000 2.442 120 S HA -0.107 4.364 4.470 0.002 0.000 0.236 120 S C 1.809 176.407 174.600 -0.003 0.000 1.007 120 S CA 1.109 59.309 58.200 -0.001 0.000 0.965 120 S CB -0.747 62.452 63.200 -0.003 0.000 0.773 120 S HN 0.431 nan 8.310 nan 0.000 0.504 121 V N -1.740 118.172 119.914 -0.003 0.000 3.471 121 V HA 0.594 4.715 4.120 0.002 0.000 0.258 121 V C 1.044 177.133 176.094 -0.008 0.000 1.192 121 V CA -0.145 62.151 62.300 -0.006 0.000 1.116 121 V CB -1.109 30.710 31.823 -0.006 0.000 0.792 121 V HN 0.580 nan 8.190 nan 0.000 0.459 122 A N 2.738 125.552 122.820 -0.010 0.000 2.488 122 A HA 0.691 5.012 4.320 0.002 0.000 0.249 122 A C 0.489 178.072 177.584 -0.002 0.000 1.083 122 A CA 0.205 52.233 52.037 -0.014 0.000 0.768 122 A CB -0.042 18.947 19.000 -0.019 0.000 1.017 122 A HN 0.963 nan 8.150 nan 0.000 0.496 123 R N 0.474 120.974 120.500 0.001 0.000 2.828 123 R HA 0.575 4.916 4.340 0.002 0.000 0.280 123 R C -0.614 175.694 176.300 0.014 0.000 1.020 123 R CA -0.389 55.718 56.100 0.011 0.000 0.855 123 R CB 0.471 30.774 30.300 0.005 0.000 1.278 123 R HN 1.274 nan 8.270 nan 0.000 0.495 124 A N 0.459 123.292 122.820 0.021 0.000 2.511 124 A HA 0.481 4.802 4.320 0.002 0.000 0.242 124 A C 1.376 178.960 177.584 0.001 0.000 1.069 124 A CA 1.166 53.215 52.037 0.020 0.000 0.763 124 A CB -0.451 18.562 19.000 0.023 0.000 1.001 124 A HN 1.800 nan 8.150 nan 0.000 0.498 125 G N 0.433 109.225 108.800 -0.013 0.000 2.238 125 G HA2 -0.043 3.918 3.960 0.002 0.000 0.217 125 G HA3 -0.043 3.918 3.960 0.002 0.000 0.217 125 G C 0.413 175.298 174.900 -0.025 0.000 0.996 125 G CA 0.374 45.461 45.100 -0.023 0.000 0.632 125 G HN 2.271 nan 8.290 nan 0.000 0.503 126 V N -0.826 119.075 119.914 -0.020 0.000 2.567 126 V HA 0.789 4.911 4.120 0.002 0.000 0.289 126 V C 0.203 176.286 176.094 -0.018 0.000 1.049 126 V CA -1.087 61.204 62.300 -0.015 0.000 0.969 126 V CB 1.688 33.503 31.823 -0.012 0.000 0.995 126 V HN 0.301 nan 8.190 nan 0.000 0.471 127 E N 3.190 123.389 120.200 -0.002 0.000 2.366 127 E HA 0.258 4.609 4.350 0.002 0.000 0.266 127 E C 0.835 177.454 176.600 0.030 0.000 1.051 127 E CA -0.647 55.763 56.400 0.017 0.000 0.884 127 E CB 1.439 31.157 29.700 0.031 0.000 1.006 127 E HN 0.622 nan 8.360 nan 0.000 0.417 128 I N 3.104 123.709 120.570 0.058 0.000 2.236 128 I HA -0.345 3.826 4.170 0.002 0.000 0.249 128 I C 2.324 178.459 176.117 0.030 0.000 1.102 128 I CA 1.785 63.098 61.300 0.021 0.000 1.365 128 I CB -0.938 37.096 38.000 0.057 0.000 1.051 128 I HN 0.634 nan 8.210 nan 0.000 0.420 129 K N 0.598 121.029 120.400 0.052 0.000 2.160 129 K HA -0.206 4.115 4.320 0.002 0.000 0.206 129 K C 1.575 178.292 176.600 0.194 0.000 1.047 129 K CA 1.329 57.670 56.287 0.091 0.000 0.930 129 K CB -0.300 32.233 32.500 0.054 0.000 0.720 129 K HN 0.244 nan 8.250 nan 0.000 0.450 130 E N 1.210 121.481 120.200 0.117 0.000 2.150 130 E HA -0.071 4.280 4.350 0.002 0.000 0.193 130 E C 2.121 178.754 176.600 0.054 0.000 0.985 130 E CA 0.875 57.323 56.400 0.080 0.000 0.814 130 E CB -0.101 29.621 29.700 0.037 0.000 0.752 130 E HN 0.454 nan 8.360 nan 0.000 0.466 131 L N -0.274 120.970 121.223 0.036 0.000 2.131 131 L HA 0.015 4.356 4.340 0.002 0.000 0.206 131 L C 2.481 179.379 176.870 0.048 0.000 1.087 131 L CA 1.013 55.863 54.840 0.017 0.000 0.767 131 L CB -0.771 41.272 42.059 -0.028 0.000 0.917 131 L HN 0.149 nan 8.230 nan 0.000 0.441 132 G N 0.246 109.092 108.800 0.076 0.000 2.446 132 G HA2 -0.295 3.666 3.960 0.002 0.000 0.217 132 G HA3 -0.295 3.666 3.960 0.002 0.000 0.217 132 G C 1.698 176.681 174.900 0.139 0.000 1.168 132 G CA 0.708 45.871 45.100 0.104 0.000 0.771 132 G HN 0.217 nan 8.290 nan 0.000 0.551 133 K N 0.574 121.083 120.400 0.180 0.000 2.026 133 K HA -0.012 4.309 4.320 0.002 0.000 0.208 133 K C 2.857 179.476 176.600 0.033 0.000 1.048 133 K CA 1.251 57.595 56.287 0.095 0.000 0.929 133 K CB -0.333 32.146 32.500 -0.034 0.000 0.713 133 K HN 0.213 nan 8.250 nan 0.000 0.439 134 A N 1.431 124.268 122.820 0.029 0.000 1.908 134 A HA -0.160 4.161 4.320 0.002 0.000 0.218 134 A C 2.112 179.713 177.584 0.029 0.000 1.181 134 A CA 1.506 53.553 52.037 0.016 0.000 0.627 134 A CB -0.533 18.474 19.000 0.013 0.000 0.818 134 A HN 0.331 nan 8.150 nan 0.000 0.445 135 I N -0.870 119.727 120.570 0.045 0.000 2.133 135 I HA -0.253 3.918 4.170 0.002 0.000 0.238 135 I C 2.612 178.767 176.117 0.063 0.000 1.074 135 I CA 1.834 63.167 61.300 0.054 0.000 1.342 135 I CB -0.396 37.643 38.000 0.065 0.000 1.053 135 I HN 0.541 nan 8.210 nan 0.000 0.404 136 E N 1.147 121.390 120.200 0.071 0.000 2.118 136 E HA -0.268 4.083 4.350 0.002 0.000 0.195 136 E C 1.902 178.535 176.600 0.055 0.000 0.992 136 E CA 1.554 57.998 56.400 0.074 0.000 0.804 136 E CB 0.050 29.803 29.700 0.089 0.000 0.741 136 E HN 0.405 nan 8.360 nan 0.000 0.458 137 N N 0.671 119.392 118.700 0.035 0.000 2.120 137 N HA -0.141 4.600 4.740 0.002 0.000 0.188 137 N C 1.582 177.109 175.510 0.028 0.000 1.024 137 N CA 1.080 54.140 53.050 0.018 0.000 0.852 137 N CB -0.189 38.294 38.487 -0.006 0.000 1.003 137 N HN 0.238 nan 8.380 nan 0.000 0.424 138 E N 0.534 120.756 120.200 0.036 0.000 2.150 138 E HA -0.016 4.336 4.350 0.002 0.000 0.193 138 E C 2.144 178.792 176.600 0.081 0.000 0.985 138 E CA 0.381 56.808 56.400 0.045 0.000 0.814 138 E CB -0.055 29.665 29.700 0.035 0.000 0.752 138 E HN 0.447 nan 8.360 nan 0.000 0.466 139 I N 0.577 121.205 120.570 0.096 0.000 2.277 139 I HA -0.191 3.980 4.170 0.002 0.000 0.243 139 I C 2.566 178.775 176.117 0.154 0.000 1.094 139 I CA 0.799 62.191 61.300 0.153 0.000 1.393 139 I CB -0.169 37.915 38.000 0.140 0.000 1.078 139 I HN -0.033 nan 8.210 nan 0.000 0.417 140 R N 1.409 121.962 120.500 0.089 0.000 2.092 140 R HA -0.166 4.175 4.340 0.002 0.000 0.231 140 R C 2.263 178.567 176.300 0.007 0.000 1.119 140 R CA 1.375 57.504 56.100 0.047 0.000 0.970 140 R CB -0.386 29.934 30.300 0.034 0.000 0.864 140 R HN 0.448 nan 8.270 nan 0.000 0.440 141 K N 0.956 121.364 120.400 0.013 0.000 2.283 141 K HA -0.112 4.209 4.320 0.002 0.000 0.202 141 K C 1.490 178.074 176.600 -0.027 0.000 1.048 141 K CA 1.248 57.529 56.287 -0.009 0.000 0.948 141 K CB -0.003 32.497 32.500 -0.000 0.000 0.742 141 K HN 0.069 nan 8.250 nan 0.000 0.458 142 R N -0.042 120.456 120.500 -0.003 0.000 2.317 142 R HA 0.077 4.418 4.340 0.002 0.000 0.208 142 R C 0.595 176.687 176.300 -0.347 0.000 0.914 142 R CA 0.480 56.556 56.100 -0.039 0.000 1.060 142 R CB 0.418 30.827 30.300 0.181 0.000 1.015 142 R HN 0.587 nan 8.270 nan 0.000 0.498 143 G N 0.340 108.958 108.800 -0.303 0.000 2.157 143 G HA2 -0.279 3.683 3.960 0.002 0.000 0.248 143 G HA3 -0.279 3.683 3.960 0.002 0.000 0.248 143 G C 0.055 174.628 174.900 -0.545 0.000 0.979 143 G CA -0.186 44.649 45.100 -0.442 0.000 0.650 143 G HN 0.229 nan 8.290 nan 0.000 0.529 144 F N -0.180 119.777 119.950 0.011 0.000 2.525 144 F HA 0.775 5.303 4.527 0.002 0.000 0.346 144 F C 0.760 176.569 175.800 0.016 0.000 1.072 144 F CA -0.987 57.020 58.000 0.012 0.000 1.033 144 F CB 1.184 40.195 39.000 0.018 0.000 1.324 144 F HN -0.164 nan 8.300 nan 0.000 0.491 145 K N 1.934 122.479 120.400 0.241 0.000 2.292 145 K HA 0.379 4.701 4.320 0.002 0.000 0.257 145 K C -2.742 173.931 176.600 0.122 0.000 0.940 145 K CA -1.923 54.444 56.287 0.134 0.000 0.811 145 K CB 1.704 34.257 32.500 0.089 0.000 1.120 145 K HN 0.138 nan 8.250 nan 0.000 0.428 146 P HA 0.121 nan 4.420 nan 0.000 0.278 146 P C -0.404 176.944 177.300 0.079 0.000 1.238 146 P CA -0.357 62.806 63.100 0.105 0.000 0.794 146 P CB 0.713 32.472 31.700 0.098 0.000 0.955 147 I N 3.886 124.507 120.570 0.086 0.000 2.436 147 I HA -0.053 4.119 4.170 0.002 0.000 0.289 147 I C 1.950 178.067 176.117 -0.001 0.000 1.083 147 I CA 0.068 61.375 61.300 0.012 0.000 1.372 147 I CB 1.044 39.003 38.000 -0.068 0.000 1.408 147 I HN 0.231 nan 8.210 nan 0.000 0.516 148 V N 3.863 123.768 119.914 -0.015 0.000 3.041 148 V HA -0.072 4.049 4.120 0.002 0.000 0.260 148 V C 1.242 177.315 176.094 -0.035 0.000 1.105 148 V CA 1.265 63.559 62.300 -0.012 0.000 1.125 148 V CB -0.730 31.090 31.823 -0.006 0.000 0.730 148 V HN 0.892 nan 8.190 nan 0.000 0.479 149 N N -0.062 118.591 118.700 -0.077 0.000 2.282 149 N HA 0.301 5.042 4.740 0.002 0.000 0.240 149 N C -0.408 175.011 175.510 -0.152 0.000 1.182 149 N CA -0.171 52.822 53.050 -0.095 0.000 0.874 149 N CB 0.606 39.038 38.487 -0.091 0.000 1.126 149 N HN 0.523 nan 8.380 nan 0.000 0.516 150 L N 0.734 121.848 121.223 -0.181 0.000 2.436 150 L HA 0.575 4.916 4.340 0.002 0.000 0.268 150 L C -0.768 176.075 176.870 -0.044 0.000 0.974 150 L CA -0.338 54.339 54.840 -0.272 0.000 0.826 150 L CB 2.033 43.647 42.059 -0.741 0.000 1.291 150 L HN 0.307 nan 8.230 nan 0.000 0.406 151 S N 1.035 116.793 115.700 0.097 0.000 2.683 151 S HA 0.614 5.085 4.470 0.002 0.000 0.269 151 S C -0.285 174.499 174.600 0.306 0.000 1.165 151 S CA -0.453 57.877 58.200 0.217 0.000 0.840 151 S CB 0.965 64.247 63.200 0.136 0.000 1.169 151 S HN 0.699 nan 8.310 nan 0.000 0.490 152 G N -0.156 108.792 108.800 0.247 0.000 2.684 152 G HA2 0.546 4.507 3.960 0.002 0.000 0.255 152 G HA3 0.546 4.507 3.960 0.002 0.000 0.255 152 G C -0.489 174.599 174.900 0.313 0.000 1.219 152 G CA 0.013 45.245 45.100 0.220 0.000 0.901 152 G HN 1.372 nan 8.290 nan 0.000 0.548 153 H N -2.813 116.374 119.070 0.196 0.000 3.064 153 H HA 0.543 5.100 4.556 0.002 0.000 0.352 153 H C -0.658 174.729 175.328 0.099 0.000 1.260 153 H CA -1.095 55.050 56.048 0.162 0.000 1.160 153 H CB 1.348 31.155 29.762 0.076 0.000 1.879 153 H HN 0.545 nan 8.280 nan 0.000 0.544 154 K N 2.050 122.439 120.400 -0.018 0.000 2.298 154 K HA 0.370 4.691 4.320 0.002 0.000 0.280 154 K C -0.854 175.588 176.600 -0.263 0.000 1.032 154 K CA -0.362 55.557 56.287 -0.613 0.000 0.958 154 K CB 0.532 32.618 32.500 -0.689 0.000 0.978 154 K HN 0.594 nan 8.250 nan 0.000 0.472 155 I N 3.618 124.011 120.570 -0.296 0.000 2.433 155 I HA 0.254 4.425 4.170 0.002 0.000 0.292 155 I C -0.250 175.804 176.117 -0.104 0.000 1.001 155 I CA -0.571 60.664 61.300 -0.109 0.000 1.119 155 I CB 1.905 39.875 38.000 -0.050 0.000 1.289 155 I HN 0.671 nan 8.210 nan 0.000 0.438 156 E N 4.302 124.466 120.200 -0.060 0.000 2.378 156 E HA 0.426 4.777 4.350 0.002 0.000 0.265 156 E C -0.688 175.862 176.600 -0.083 0.000 0.932 156 E CA -1.204 55.167 56.400 -0.048 0.000 0.795 156 E CB 2.119 31.797 29.700 -0.037 0.000 1.296 156 E HN 0.392 nan 8.360 nan 0.000 0.438 157 R N 1.283 121.695 120.500 -0.147 0.000 2.486 157 R HA -0.096 4.245 4.340 0.002 0.000 0.303 157 R C -0.669 175.533 176.300 -0.164 0.000 0.958 157 R CA 0.734 56.608 56.100 -0.376 0.000 1.077 157 R CB -0.179 29.826 30.300 -0.490 0.000 0.921 157 R HN 0.636 nan 8.270 nan 0.000 0.406 158 Y N 0.461 120.638 120.300 -0.204 0.000 4.409 158 Y HA -0.302 4.249 4.550 0.002 0.000 0.228 158 Y C -0.243 175.627 175.900 -0.050 0.000 1.108 158 Y CA 1.516 59.536 58.100 -0.134 0.000 1.955 158 Y CB -1.168 37.225 38.460 -0.112 0.000 1.615 158 Y HN 0.534 nan 8.280 nan 0.000 0.665 159 K N 0.282 120.715 120.400 0.056 0.000 2.723 159 K HA 0.461 4.782 4.320 0.002 0.000 0.229 159 K C 0.211 176.835 176.600 0.040 0.000 1.022 159 K CA -0.501 55.824 56.287 0.063 0.000 1.045 159 K CB 0.412 32.936 32.500 0.041 0.000 1.227 159 K HN 0.031 nan 8.250 nan 0.000 0.516 160 L N 2.585 123.843 121.223 0.059 0.000 2.012 160 L HA 0.001 4.342 4.340 0.002 0.000 0.210 160 L C -0.208 176.556 176.870 -0.177 0.000 1.073 160 L CA 1.980 56.810 54.840 -0.016 0.000 0.748 160 L CB -0.277 41.775 42.059 -0.011 0.000 0.891 160 L HN 0.725 nan 8.230 nan 0.000 0.431 161 H N -1.222 117.831 119.070 -0.028 0.000 2.697 161 H HA 0.500 5.057 4.556 0.002 0.000 0.270 161 H C 0.854 176.171 175.328 -0.018 0.000 1.188 161 H CA 0.289 56.303 56.048 -0.056 0.000 1.322 161 H CB 1.111 30.773 29.762 -0.168 0.000 1.405 161 H HN 0.205 nan 8.280 nan 0.000 0.502 162 A N 2.350 125.203 122.820 0.055 0.000 2.235 162 A HA 0.303 4.624 4.320 0.002 0.000 0.208 162 A C 2.004 179.582 177.584 -0.010 0.000 1.172 162 A CA 1.105 53.141 52.037 -0.002 0.000 0.786 162 A CB -0.179 18.780 19.000 -0.069 0.000 0.804 162 A HN 0.919 nan 8.150 nan 0.000 0.479 163 G N -1.149 107.661 108.800 0.016 0.000 2.799 163 G HA2 -0.128 3.833 3.960 0.002 0.000 0.200 163 G HA3 -0.128 3.833 3.960 0.002 0.000 0.200 163 G C 0.072 174.972 174.900 0.001 0.000 1.206 163 G CA -0.109 44.991 45.100 0.001 0.000 0.827 163 G HN 0.264 nan 8.290 nan 0.000 0.511 164 I N 3.184 123.731 120.570 -0.039 0.000 2.441 164 I HA 0.493 4.664 4.170 0.002 0.000 0.287 164 I C 0.921 177.100 176.117 0.104 0.000 1.049 164 I CA 0.207 61.483 61.300 -0.039 0.000 1.381 164 I CB 0.881 38.737 38.000 -0.240 0.000 1.409 164 I HN 0.543 nan 8.210 nan 0.000 0.523 165 S N 6.786 122.555 115.700 0.115 0.000 2.648 165 S HA 0.745 5.216 4.470 0.002 0.000 0.305 165 S C -0.547 174.132 174.600 0.132 0.000 1.094 165 S CA -0.853 57.447 58.200 0.167 0.000 0.983 165 S CB 2.443 65.717 63.200 0.123 0.000 1.101 165 S HN 0.428 nan 8.310 nan 0.000 0.514 166 I N 2.105 122.753 120.570 0.130 0.000 2.428 166 I HA 0.346 4.517 4.170 0.002 0.000 0.279 166 I C -2.627 173.535 176.117 0.076 0.000 1.040 166 I CA -2.348 58.984 61.300 0.053 0.000 1.171 166 I CB 1.501 39.502 38.000 0.003 0.000 1.312 166 I HN 0.408 nan 8.210 nan 0.000 0.470 167 P HA 0.151 nan 4.420 nan 0.000 0.272 167 P C -0.237 177.108 177.300 0.075 0.000 1.240 167 P CA -0.140 62.999 63.100 0.064 0.000 0.791 167 P CB 0.599 32.322 31.700 0.037 0.000 0.978 168 N N -0.086 118.665 118.700 0.085 0.000 2.314 168 N HA 0.158 4.899 4.740 0.002 0.000 0.200 168 N C 0.208 175.771 175.510 0.088 0.000 1.135 168 N CA -0.105 53.003 53.050 0.096 0.000 0.835 168 N CB -0.371 38.190 38.487 0.123 0.000 0.989 168 N HN 0.433 nan 8.380 nan 0.000 0.478 169 I N -3.941 116.676 120.570 0.079 0.000 2.969 169 I HA 0.421 4.592 4.170 0.002 0.000 0.307 169 I C -1.203 174.978 176.117 0.108 0.000 1.149 169 I CA -1.424 59.931 61.300 0.091 0.000 1.008 169 I CB 1.410 39.450 38.000 0.065 0.000 1.232 169 I HN -0.168 nan 8.210 nan 0.000 0.435 170 Y N 3.566 123.873 120.300 0.012 0.000 2.336 170 Y HA 0.537 5.088 4.550 0.002 0.000 0.335 170 Y C -0.516 175.382 175.900 -0.003 0.000 1.046 170 Y CA -0.163 57.938 58.100 0.001 0.000 1.198 170 Y CB 0.738 39.194 38.460 -0.006 0.000 1.182 170 Y HN 0.518 nan 8.280 nan 0.000 0.502 171 R N 8.160 128.264 120.500 -0.660 0.000 2.451 171 R HA 0.224 4.565 4.340 0.002 0.000 0.307 171 R C -2.107 173.686 176.300 -0.844 0.000 0.965 171 R CA -1.949 53.809 56.100 -0.571 0.000 0.865 171 R CB 1.492 31.659 30.300 -0.222 0.000 1.174 171 R HN 0.531 nan 8.270 nan 0.000 0.455 172 P HA -0.177 nan 4.420 nan 0.000 0.220 172 P C 0.114 177.084 177.300 -0.551 0.000 1.144 172 P CA 1.469 64.156 63.100 -0.688 0.000 0.800 172 P CB 0.219 31.599 31.700 -0.533 0.000 0.772 173 H N -1.469 117.516 119.070 -0.142 0.000 2.505 173 H HA 0.181 4.738 4.556 0.002 0.000 0.289 173 H C -0.010 175.295 175.328 -0.039 0.000 1.052 173 H CA -0.343 55.668 56.048 -0.061 0.000 1.156 173 H CB -0.316 29.423 29.762 -0.039 0.000 1.507 173 H HN -0.044 nan 8.280 nan 0.000 0.548 174 D N 1.445 121.839 120.400 -0.010 0.000 2.608 174 D HA -0.013 4.629 4.640 0.002 0.000 0.224 174 D C 0.284 176.624 176.300 0.066 0.000 1.123 174 D CA -0.024 53.994 54.000 0.031 0.000 1.030 174 D CB -0.287 40.505 40.800 -0.015 0.000 1.093 174 D HN 0.569 nan 8.370 nan 0.000 0.497 175 N N 0.400 119.159 118.700 0.099 0.000 2.279 175 N HA -0.052 4.689 4.740 0.002 0.000 0.226 175 N C -0.010 175.559 175.510 0.099 0.000 1.126 175 N CA -0.578 52.523 53.050 0.086 0.000 0.846 175 N CB -0.478 38.052 38.487 0.073 0.000 1.050 175 N HN 0.245 nan 8.380 nan 0.000 0.502 176 Y N 0.939 121.264 120.300 0.042 0.000 2.526 176 Y HA 0.261 4.813 4.550 0.002 0.000 0.330 176 Y C -0.344 175.582 175.900 0.043 0.000 1.156 176 Y CA -0.522 57.613 58.100 0.059 0.000 1.419 176 Y CB 0.689 39.203 38.460 0.090 0.000 1.250 176 Y HN -0.113 nan 8.280 nan 0.000 0.540 177 V N 8.297 127.867 119.914 -0.575 0.000 2.370 177 V HA 0.172 4.293 4.120 0.002 0.000 0.279 177 V C 0.114 175.950 176.094 -0.430 0.000 1.029 177 V CA -1.028 61.060 62.300 -0.354 0.000 0.870 177 V CB 1.034 32.716 31.823 -0.235 0.000 0.984 177 V HN 0.696 nan 8.190 nan 0.000 0.451 178 L N 5.189 126.358 121.223 -0.090 0.000 2.525 178 L HA 0.220 4.561 4.340 0.002 0.000 0.278 178 L C 0.310 177.203 176.870 0.038 0.000 1.218 178 L CA 0.419 55.313 54.840 0.091 0.000 0.878 178 L CB 0.061 42.161 42.059 0.067 0.000 1.127 178 L HN 0.620 nan 8.230 nan 0.000 0.492 179 K N 2.058 122.537 120.400 0.132 0.000 2.328 179 K HA 0.354 4.675 4.320 0.002 0.000 0.246 179 K C -0.773 175.892 176.600 0.109 0.000 0.955 179 K CA -0.889 55.447 56.287 0.081 0.000 0.817 179 K CB 1.817 34.362 32.500 0.074 0.000 1.208 179 K HN 0.427 nan 8.250 nan 0.000 0.432 180 E N 0.403 120.644 120.200 0.069 0.000 2.480 180 E HA -0.007 4.344 4.350 0.002 0.000 0.258 180 E C 0.712 177.357 176.600 0.075 0.000 0.984 180 E CA 1.077 57.516 56.400 0.064 0.000 0.930 180 E CB 0.273 29.997 29.700 0.040 0.000 0.936 180 E HN 0.867 nan 8.360 nan 0.000 0.466 181 G N 3.450 112.297 108.800 0.078 0.000 2.213 181 G HA2 -0.223 3.738 3.960 0.002 0.000 0.236 181 G HA3 -0.223 3.738 3.960 0.002 0.000 0.236 181 G C -0.033 174.923 174.900 0.093 0.000 0.991 181 G CA -0.093 45.051 45.100 0.073 0.000 0.629 181 G HN 0.567 nan 8.290 nan 0.000 0.517 182 D N 0.355 120.839 120.400 0.140 0.000 2.414 182 D HA 0.474 5.115 4.640 0.002 0.000 0.242 182 D C 0.396 176.774 176.300 0.129 0.000 1.129 182 D CA 0.333 54.425 54.000 0.153 0.000 0.885 182 D CB 1.689 42.719 40.800 0.384 0.000 1.198 182 D HN 0.242 nan 8.370 nan 0.000 0.437 183 V N 3.306 123.201 119.914 -0.032 0.000 2.487 183 V HA 0.489 4.611 4.120 0.002 0.000 0.298 183 V C -0.503 175.473 176.094 -0.198 0.000 1.028 183 V CA -0.684 61.610 62.300 -0.010 0.000 0.860 183 V CB 0.864 32.689 31.823 0.003 0.000 0.991 183 V HN 0.349 nan 8.190 nan 0.000 0.427 184 F N 1.943 121.886 119.950 -0.012 0.000 2.599 184 F HA 0.819 5.347 4.527 0.002 0.000 0.311 184 F C 0.258 175.983 175.800 -0.124 0.000 1.076 184 F CA -0.705 57.250 58.000 -0.075 0.000 0.937 184 F CB 2.156 41.134 39.000 -0.037 0.000 1.282 184 F HN 0.532 nan 8.300 nan 0.000 0.460 185 A N 3.207 125.976 122.820 -0.085 0.000 2.288 185 A HA 0.796 5.117 4.320 0.002 0.000 0.320 185 A C -0.905 176.634 177.584 -0.075 0.000 1.217 185 A CA -0.522 51.413 52.037 -0.169 0.000 0.840 185 A CB 0.359 19.056 19.000 -0.506 0.000 1.179 185 A HN 0.684 nan 8.150 nan 0.000 0.504 186 I N 2.608 123.192 120.570 0.024 0.000 2.321 186 I HA 0.296 4.467 4.170 0.002 0.000 0.291 186 I C 0.152 176.295 176.117 0.044 0.000 0.998 186 I CA -0.050 61.276 61.300 0.044 0.000 1.227 186 I CB 1.399 39.431 38.000 0.053 0.000 1.368 186 I HN 0.855 nan 8.210 nan 0.000 0.466 187 E N 8.381 128.620 120.200 0.065 0.000 2.914 187 E HA 0.379 4.730 4.350 0.002 0.000 0.246 187 E C -2.872 173.745 176.600 0.029 0.000 1.146 187 E CA -1.871 54.543 56.400 0.023 0.000 0.803 187 E CB 1.257 30.980 29.700 0.037 0.000 1.409 187 E HN 0.207 nan 8.360 nan 0.000 0.392 188 P HA 0.139 nan 4.420 nan 0.000 0.276 188 P C -1.024 176.245 177.300 -0.051 0.000 1.230 188 P CA -0.060 63.075 63.100 0.059 0.000 0.776 188 P CB 0.379 32.117 31.700 0.062 0.000 0.888 189 F N 1.672 121.639 119.950 0.028 0.000 2.520 189 F HA 0.616 5.144 4.527 0.002 0.000 0.322 189 F C 0.460 176.262 175.800 0.003 0.000 1.103 189 F CA -0.466 57.533 58.000 -0.001 0.000 0.926 189 F CB 2.079 41.064 39.000 -0.025 0.000 1.154 189 F HN 0.319 nan 8.300 nan 0.000 0.453 190 A N 1.886 124.792 122.820 0.144 0.000 2.413 190 A HA 0.876 5.197 4.320 0.002 0.000 0.307 190 A C -0.777 176.817 177.584 0.017 0.000 1.087 190 A CA -0.636 51.444 52.037 0.072 0.000 0.750 190 A CB 2.081 21.082 19.000 0.002 0.000 1.296 190 A HN 0.648 nan 8.150 nan 0.000 0.423 191 T N -0.306 114.266 114.554 0.030 0.000 2.821 191 T HA 0.478 4.829 4.350 0.002 0.000 0.306 191 T C 0.129 174.885 174.700 0.092 0.000 1.313 191 T CA 0.127 62.226 62.100 -0.001 0.000 1.012 191 T CB 0.906 69.778 68.868 0.008 0.000 1.298 191 T HN 1.121 nan 8.240 nan 0.000 0.502 192 I N 0.032 120.643 120.570 0.068 0.000 3.883 192 I HA 0.523 4.694 4.170 0.002 0.000 0.326 192 I C 1.056 177.216 176.117 0.073 0.000 1.283 192 I CA -0.445 60.949 61.300 0.157 0.000 1.161 192 I CB -0.306 37.777 38.000 0.138 0.000 1.012 192 I HN 0.494 nan 8.210 nan 0.000 0.421 193 G N 1.025 109.846 108.800 0.036 0.000 2.783 193 G HA2 0.453 4.414 3.960 0.002 0.000 0.182 193 G HA3 0.453 4.414 3.960 0.002 0.000 0.182 193 G C 1.040 175.952 174.900 0.020 0.000 1.516 193 G CA 0.213 45.322 45.100 0.015 0.000 1.079 193 G HN 0.252 nan 8.290 nan 0.000 0.573 194 A N -2.162 120.661 122.820 0.006 0.000 2.021 194 A HA 0.441 4.763 4.320 0.002 0.000 0.216 194 A C 1.809 179.397 177.584 0.007 0.000 1.163 194 A CA 1.666 53.705 52.037 0.004 0.000 0.676 194 A CB -0.446 18.551 19.000 -0.005 0.000 0.818 194 A HN 2.305 nan 8.150 nan 0.000 0.453 195 G N -1.445 107.357 108.800 0.003 0.000 2.141 195 G HA2 -0.142 3.819 3.960 0.002 0.000 0.195 195 G HA3 -0.142 3.819 3.960 0.002 0.000 0.195 195 G C -0.186 174.700 174.900 -0.023 0.000 1.012 195 G CA 0.322 45.424 45.100 0.004 0.000 0.696 195 G HN 0.915 nan 8.290 nan 0.000 0.508 196 Q N -0.553 119.222 119.800 -0.041 0.000 2.340 196 Q HA 0.617 4.959 4.340 0.002 0.000 0.276 196 Q C -0.337 175.612 176.000 -0.085 0.000 1.048 196 Q CA -0.634 55.131 55.803 -0.063 0.000 0.832 196 Q CB 2.967 31.678 28.738 -0.045 0.000 1.373 196 Q HN 0.975 nan 8.270 nan 0.000 0.409 197 V N 1.595 121.437 119.914 -0.121 0.000 2.630 197 V HA 0.805 4.926 4.120 0.002 0.000 0.305 197 V C -0.185 175.846 176.094 -0.105 0.000 1.046 197 V CA -0.671 61.548 62.300 -0.134 0.000 0.934 197 V CB 1.103 32.796 31.823 -0.215 0.000 1.003 197 V HN 0.758 nan 8.190 nan 0.000 0.451 198 I N -0.278 120.242 120.570 -0.083 0.000 2.740 198 I HA 0.694 4.866 4.170 0.002 0.000 0.303 198 I C -0.264 175.821 176.117 -0.054 0.000 1.044 198 I CA -0.900 60.364 61.300 -0.060 0.000 1.064 198 I CB 2.073 40.047 38.000 -0.043 0.000 1.249 198 I HN 0.620 nan 8.210 nan 0.000 0.433 199 E N 3.214 123.392 120.200 -0.037 0.000 2.289 199 E HA 0.483 4.834 4.350 0.002 0.000 0.278 199 E C -0.776 175.811 176.600 -0.022 0.000 1.032 199 E CA -0.592 55.795 56.400 -0.021 0.000 0.854 199 E CB 2.008 31.704 29.700 -0.006 0.000 1.046 199 E HN 0.558 nan 8.360 nan 0.000 0.409 200 V N 0.470 120.374 119.914 -0.017 0.000 3.007 200 V HA 0.589 4.710 4.120 0.002 0.000 0.311 200 V C -2.821 173.259 176.094 -0.024 0.000 1.120 200 V CA -2.923 59.366 62.300 -0.018 0.000 0.980 200 V CB 1.718 33.536 31.823 -0.008 0.000 1.033 200 V HN 0.438 nan 8.190 nan 0.000 0.429 201 P HA 0.430 nan 4.420 nan 0.000 0.274 201 P C -2.551 174.726 177.300 -0.038 0.000 1.237 201 P CA -0.876 62.189 63.100 -0.059 0.000 0.793 201 P CB 0.025 31.688 31.700 -0.062 0.000 0.977 202 P HA 0.200 nan 4.420 nan 0.000 0.281 202 P C -0.916 176.265 177.300 -0.198 0.000 1.281 202 P CA -0.225 62.776 63.100 -0.165 0.000 0.811 202 P CB 0.598 32.148 31.700 -0.250 0.000 1.154 203 T N 1.537 115.931 114.554 -0.266 0.000 2.753 203 T HA 0.329 4.681 4.350 0.002 0.000 0.297 203 T C 0.920 175.368 174.700 -0.420 0.000 0.981 203 T CA -0.203 61.680 62.100 -0.362 0.000 0.956 203 T CB -0.079 68.529 68.868 -0.434 0.000 0.936 203 T HN 0.250 nan 8.240 nan 0.000 0.463 204 L N 3.611 124.605 121.223 -0.382 0.000 2.766 204 L HA 0.493 4.835 4.340 0.002 0.000 0.242 204 L C -0.004 176.712 176.870 -0.257 0.000 1.136 204 L CA 0.200 54.872 54.840 -0.280 0.000 0.933 204 L CB 0.272 42.157 42.059 -0.290 0.000 1.241 204 L HN 0.495 nan 8.230 nan 0.000 0.522 205 I N -1.387 118.913 120.570 -0.451 0.000 2.686 205 I HA 0.396 4.567 4.170 0.002 0.000 0.295 205 I C -1.196 174.509 176.117 -0.686 0.000 1.114 205 I CA -0.675 60.352 61.300 -0.455 0.000 1.038 205 I CB 2.203 39.972 38.000 -0.385 0.000 1.238 205 I HN -0.184 nan 8.210 nan 0.000 0.420 206 Y N 4.298 124.188 120.300 -0.683 0.000 2.669 206 Y HA 0.731 5.282 4.550 0.002 0.000 0.335 206 Y C -0.357 175.031 175.900 -0.854 0.000 1.116 206 Y CA -0.932 56.710 58.100 -0.764 0.000 1.081 206 Y CB 2.388 40.313 38.460 -0.892 0.000 1.297 206 Y HN 0.417 nan 8.280 nan 0.000 0.484 207 M N 1.473 120.965 119.600 -0.181 0.000 2.322 207 M HA 0.324 4.805 4.480 0.002 0.000 0.285 207 M C -2.126 174.397 176.300 0.370 0.000 1.119 207 M CA -0.794 54.600 55.300 0.156 0.000 0.953 207 M CB 1.539 34.219 32.600 0.133 0.000 1.701 207 M HN 0.732 nan 8.290 nan 0.000 0.479 208 Y N 5.167 125.733 120.300 0.442 0.000 2.465 208 Y HA 0.381 4.932 4.550 0.002 0.000 0.331 208 Y C 0.214 176.218 175.900 0.173 0.000 1.102 208 Y CA 0.731 59.010 58.100 0.299 0.000 1.358 208 Y CB 0.901 39.517 38.460 0.260 0.000 1.213 208 Y HN 0.483 nan 8.280 nan 0.000 0.525 209 V N 3.223 122.913 119.914 -0.374 0.000 3.484 209 V HA 0.487 4.609 4.120 0.002 0.000 0.252 209 V C 0.275 176.068 176.094 -0.503 0.000 1.282 209 V CA 0.183 62.262 62.300 -0.367 0.000 1.104 209 V CB 0.070 31.824 31.823 -0.116 0.000 0.868 209 V HN 0.676 nan 8.190 nan 0.000 0.457 210 R N 0.069 120.226 120.500 -0.571 0.000 2.629 210 R HA 0.363 4.704 4.340 0.002 0.000 0.266 210 R C -1.944 174.306 176.300 -0.082 0.000 1.051 210 R CA -0.496 55.422 56.100 -0.303 0.000 0.895 210 R CB 1.910 32.138 30.300 -0.120 0.000 1.246 210 R HN 0.210 nan 8.270 nan 0.000 0.459 211 D N 3.140 123.568 120.400 0.047 0.000 2.402 211 D HA 0.226 4.867 4.640 0.002 0.000 0.235 211 D C -0.622 175.728 176.300 0.083 0.000 1.226 211 D CA 0.075 54.177 54.000 0.169 0.000 0.918 211 D CB 0.808 41.696 40.800 0.146 0.000 1.043 211 D HN 0.332 nan 8.370 nan 0.000 0.506 212 V N 2.158 122.125 119.914 0.088 0.000 2.769 212 V HA 0.747 4.868 4.120 0.002 0.000 0.312 212 V C -2.463 173.648 176.094 0.027 0.000 1.061 212 V CA -1.929 60.397 62.300 0.043 0.000 0.931 212 V CB 1.700 33.545 31.823 0.036 0.000 1.010 212 V HN 0.311 nan 8.190 nan 0.000 0.433 213 P HA 0.315 nan 4.420 nan 0.000 0.276 213 P C -0.683 176.607 177.300 -0.016 0.000 1.243 213 P CA 0.005 63.099 63.100 -0.011 0.000 0.768 213 P CB 1.390 33.081 31.700 -0.014 0.000 0.856 214 V N 5.943 125.838 119.914 -0.031 0.000 2.398 214 V HA 0.206 4.327 4.120 0.002 0.000 0.286 214 V C 1.735 177.798 176.094 -0.052 0.000 1.026 214 V CA -0.595 61.684 62.300 -0.035 0.000 0.868 214 V CB 1.599 33.397 31.823 -0.042 0.000 0.982 214 V HN 0.486 nan 8.190 nan 0.000 0.443 215 R N 2.609 123.085 120.500 -0.040 0.000 2.090 215 R HA 0.056 4.397 4.340 0.002 0.000 0.228 215 R C 0.470 176.740 176.300 -0.050 0.000 1.110 215 R CA 0.618 56.693 56.100 -0.042 0.000 0.973 215 R CB -0.362 29.922 30.300 -0.028 0.000 0.869 215 R HN 0.514 nan 8.270 nan 0.000 0.440 216 V N 1.483 121.371 119.914 -0.045 0.000 2.614 216 V HA 0.144 4.265 4.120 0.002 0.000 0.291 216 V C 1.596 177.647 176.094 -0.072 0.000 1.049 216 V CA 0.168 62.444 62.300 -0.040 0.000 1.038 216 V CB 1.344 33.155 31.823 -0.020 0.000 0.980 216 V HN 0.222 nan 8.190 nan 0.000 0.481 217 A N 2.928 125.710 122.820 -0.064 0.000 1.897 217 A HA -0.133 4.188 4.320 0.002 0.000 0.215 217 A C 1.998 179.566 177.584 -0.026 0.000 1.181 217 A CA 1.541 53.505 52.037 -0.122 0.000 0.620 217 A CB -0.437 18.540 19.000 -0.039 0.000 0.821 217 A HN 0.829 nan 8.150 nan 0.000 0.443 218 Q N -0.080 119.782 119.800 0.102 0.000 2.167 218 Q HA 0.056 4.397 4.340 0.002 0.000 0.202 218 Q C 1.959 178.018 176.000 0.098 0.000 0.970 218 Q CA 1.828 57.738 55.803 0.179 0.000 0.855 218 Q CB -0.573 28.233 28.738 0.114 0.000 0.911 218 Q HN 0.543 nan 8.270 nan 0.000 0.438 219 A N 0.278 123.114 122.820 0.025 0.000 1.898 219 A HA -0.160 4.162 4.320 0.002 0.000 0.216 219 A C 2.159 179.727 177.584 -0.027 0.000 1.181 219 A CA 1.513 53.550 52.037 0.001 0.000 0.620 219 A CB -0.563 18.431 19.000 -0.011 0.000 0.819 219 A HN 0.387 nan 8.150 nan 0.000 0.442 220 R N -1.540 118.905 120.500 -0.093 0.000 2.096 220 R HA -0.088 4.253 4.340 0.002 0.000 0.235 220 R C 1.775 177.973 176.300 -0.171 0.000 1.127 220 R CA 1.717 57.713 56.100 -0.173 0.000 0.968 220 R CB -0.369 29.758 30.300 -0.289 0.000 0.861 220 R HN 0.553 nan 8.270 nan 0.000 0.440 221 F N -0.224 119.696 119.950 -0.050 0.000 2.259 221 F HA -0.152 4.376 4.527 0.002 0.000 0.298 221 F C 2.062 177.814 175.800 -0.081 0.000 1.088 221 F CA 0.211 58.173 58.000 -0.063 0.000 1.358 221 F CB -0.111 38.858 39.000 -0.052 0.000 1.040 221 F HN 0.106 nan 8.300 nan 0.000 0.505 222 L N 0.046 121.338 121.223 0.115 0.000 2.017 222 L HA -0.175 4.166 4.340 0.002 0.000 0.208 222 L C 2.119 178.958 176.870 -0.051 0.000 1.073 222 L CA 1.530 56.383 54.840 0.021 0.000 0.745 222 L CB -0.936 41.132 42.059 0.014 0.000 0.894 222 L HN 0.137 nan 8.230 nan 0.000 0.432 223 L N -0.137 121.053 121.223 -0.055 0.000 2.083 223 L HA -0.057 4.284 4.340 0.002 0.000 0.209 223 L C 2.461 179.225 176.870 -0.177 0.000 1.083 223 L CA 1.955 56.731 54.840 -0.106 0.000 0.752 223 L CB -1.054 40.967 42.059 -0.064 0.000 0.899 223 L HN 0.297 nan 8.230 nan 0.000 0.433 224 A N -0.745 122.005 122.820 -0.116 0.000 1.933 224 A HA -0.241 4.080 4.320 0.002 0.000 0.218 224 A C 2.466 179.954 177.584 -0.160 0.000 1.175 224 A CA 1.889 53.854 52.037 -0.119 0.000 0.628 224 A CB -0.555 18.433 19.000 -0.020 0.000 0.814 224 A HN 0.489 nan 8.150 nan 0.000 0.444 225 K N -0.296 120.015 120.400 -0.148 0.000 2.031 225 K HA -0.051 4.270 4.320 0.002 0.000 0.205 225 K C 1.875 178.243 176.600 -0.387 0.000 1.049 225 K CA 1.344 57.500 56.287 -0.218 0.000 0.939 225 K CB -0.299 32.108 32.500 -0.155 0.000 0.717 225 K HN 0.484 nan 8.250 nan 0.000 0.438 226 I N 1.519 121.867 120.570 -0.370 0.000 2.127 226 I HA -0.338 3.833 4.170 0.002 0.000 0.241 226 I C 2.248 178.111 176.117 -0.424 0.000 1.075 226 I CA 1.619 62.650 61.300 -0.448 0.000 1.334 226 I CB -0.202 37.559 38.000 -0.399 0.000 1.040 226 I HN 0.158 nan 8.210 nan 0.000 0.405 227 K N 0.088 120.215 120.400 -0.455 0.000 2.103 227 K HA -0.226 4.096 4.320 0.002 0.000 0.207 227 K C 2.265 178.680 176.600 -0.308 0.000 1.048 227 K CA 1.320 57.319 56.287 -0.480 0.000 0.930 227 K CB -0.228 31.949 32.500 -0.537 0.000 0.716 227 K HN 0.265 nan 8.250 nan 0.000 0.444 228 R N 1.237 121.558 120.500 -0.298 0.000 2.075 228 R HA -0.084 4.257 4.340 0.002 0.000 0.226 228 R C 1.549 177.690 176.300 -0.266 0.000 1.114 228 R CA 1.388 57.345 56.100 -0.239 0.000 0.972 228 R CB 0.231 30.407 30.300 -0.206 0.000 0.869 228 R HN 0.194 nan 8.270 nan 0.000 0.437 229 E N -1.357 118.566 120.200 -0.461 0.000 2.307 229 E HA -0.040 4.311 4.350 0.002 0.000 0.195 229 E C 0.823 177.197 176.600 -0.377 0.000 0.975 229 E CA 0.494 56.572 56.400 -0.537 0.000 0.878 229 E CB 0.443 29.634 29.700 -0.849 0.000 0.845 229 E HN 0.402 nan 8.360 nan 0.000 0.488 230 Y N -0.381 119.947 120.300 0.047 0.000 2.483 230 Y HA 0.317 4.868 4.550 0.002 0.000 0.258 230 Y C 1.495 177.493 175.900 0.164 0.000 1.083 230 Y CA 0.102 58.313 58.100 0.186 0.000 1.283 230 Y CB 0.020 38.645 38.460 0.274 0.000 1.178 230 Y HN 0.044 nan 8.280 nan 0.000 0.515 231 G N 1.285 110.152 108.800 0.112 0.000 2.611 231 G HA2 -0.398 3.563 3.960 0.002 0.000 0.301 231 G HA3 -0.398 3.563 3.960 0.002 0.000 0.301 231 G C 1.077 176.155 174.900 0.296 0.000 1.233 231 G CA 1.359 46.504 45.100 0.074 0.000 0.993 231 G HN 0.495 nan 8.290 nan 0.000 0.553 232 T N -0.410 114.294 114.554 0.250 0.000 3.188 232 T HA 0.596 4.947 4.350 0.002 0.000 0.250 232 T C 0.928 175.810 174.700 0.305 0.000 1.077 232 T CA 0.444 62.722 62.100 0.298 0.000 0.967 232 T CB -0.134 68.841 68.868 0.178 0.000 1.006 232 T HN 0.537 nan 8.240 nan 0.000 0.552 233 L N 1.357 122.795 121.223 0.358 0.000 2.343 233 L HA 0.503 4.844 4.340 0.002 0.000 0.275 233 L C -2.397 174.732 176.870 0.431 0.000 1.056 233 L CA -2.949 52.105 54.840 0.356 0.000 0.804 233 L CB 1.117 43.373 42.059 0.329 0.000 1.203 233 L HN -0.120 nan 8.230 nan 0.000 0.440 234 P HA 0.049 nan 4.420 nan 0.000 0.267 234 P C -1.198 176.202 177.300 0.166 0.000 1.200 234 P CA 0.204 63.426 63.100 0.203 0.000 0.772 234 P CB 0.309 32.070 31.700 0.100 0.000 0.855 235 F N -0.571 119.299 119.950 -0.133 0.000 2.603 235 F HA 0.852 5.380 4.527 0.002 0.000 0.317 235 F C -0.687 174.715 175.800 -0.663 0.000 1.066 235 F CA -1.830 55.792 58.000 -0.630 0.000 0.941 235 F CB 0.926 39.583 39.000 -0.572 0.000 1.291 235 F HN 0.267 nan 8.300 nan 0.000 0.472 236 A N 1.371 123.539 122.820 -1.087 0.000 2.304 236 A HA 0.368 4.690 4.320 0.002 0.000 0.301 236 A C 0.062 177.574 177.584 -0.120 0.000 1.132 236 A CA -0.555 51.078 52.037 -0.674 0.000 0.819 236 A CB 0.224 18.626 19.000 -0.996 0.000 1.094 236 A HN 1.046 nan 8.150 nan 0.000 0.492 237 Y N 1.985 122.267 120.300 -0.031 0.000 2.181 237 Y HA -0.241 4.310 4.550 0.002 0.000 0.288 237 Y C 2.382 178.358 175.900 0.126 0.000 1.146 237 Y CA 2.550 60.730 58.100 0.134 0.000 1.164 237 Y CB -0.150 38.390 38.460 0.133 0.000 0.982 237 Y HN 0.824 nan 8.280 nan 0.000 0.515 238 R N -0.508 120.088 120.500 0.160 0.000 2.119 238 R HA -0.242 4.099 4.340 0.002 0.000 0.246 238 R C 1.697 178.137 176.300 0.233 0.000 1.146 238 R CA 2.264 58.468 56.100 0.174 0.000 0.962 238 R CB -0.821 29.606 30.300 0.211 0.000 0.863 238 R HN 0.462 nan 8.270 nan 0.000 0.442 239 W N 0.337 121.670 121.300 0.055 0.000 2.538 239 W HA -0.014 4.647 4.660 0.002 0.000 0.254 239 W C 1.312 177.858 176.519 0.044 0.000 1.249 239 W CA 0.570 57.946 57.345 0.053 0.000 1.253 239 W CB -0.283 29.194 29.460 0.029 0.000 1.130 239 W HN 0.201 nan 8.180 nan 0.000 0.618 240 L N -0.710 120.617 121.223 0.173 0.000 2.766 240 L HA 0.147 4.488 4.340 0.002 0.000 0.242 240 L C 1.838 178.665 176.870 -0.072 0.000 1.136 240 L CA 0.066 54.937 54.840 0.052 0.000 0.933 240 L CB -0.465 41.606 42.059 0.020 0.000 1.241 240 L HN -0.189 nan 8.230 nan 0.000 0.522 241 Q N 0.638 120.373 119.800 -0.108 0.000 2.541 241 Q HA -0.046 4.295 4.340 0.002 0.000 0.215 241 Q C 0.949 176.935 176.000 -0.023 0.000 0.977 241 Q CA 0.631 56.366 55.803 -0.113 0.000 0.934 241 Q CB 0.097 28.796 28.738 -0.066 0.000 0.988 241 Q HN 0.573 nan 8.270 nan 0.000 0.521 242 N N -0.479 118.220 118.700 -0.001 0.000 2.317 242 N HA -0.024 4.717 4.740 0.002 0.000 0.199 242 N C 0.518 176.026 175.510 -0.003 0.000 1.145 242 N CA 0.208 53.263 53.050 0.008 0.000 0.882 242 N CB 0.450 38.949 38.487 0.020 0.000 1.113 242 N HN 0.139 nan 8.380 nan 0.000 0.486 243 D N 1.589 121.985 120.400 -0.007 0.000 2.218 243 D HA -0.034 4.607 4.640 0.002 0.000 0.204 243 D C 1.097 177.384 176.300 -0.021 0.000 0.976 243 D CA 1.042 55.032 54.000 -0.017 0.000 0.853 243 D CB 0.298 41.090 40.800 -0.014 0.000 0.939 243 D HN 0.440 nan 8.370 nan 0.000 0.481 244 M N -2.224 117.365 119.600 -0.017 0.000 2.643 244 M HA 0.431 4.912 4.480 0.002 0.000 0.276 244 M C -3.036 173.263 176.300 -0.002 0.000 1.200 244 M CA -1.753 53.541 55.300 -0.010 0.000 0.863 244 M CB 2.474 35.071 32.600 -0.006 0.000 1.711 244 M HN -0.409 nan 8.290 nan 0.000 0.492 245 P HA 0.022 nan 4.420 nan 0.000 0.269 245 P C 0.126 177.446 177.300 0.034 0.000 1.215 245 P CA 0.262 63.376 63.100 0.022 0.000 0.780 245 P CB 0.796 32.510 31.700 0.023 0.000 0.898 246 E N 2.286 122.520 120.200 0.057 0.000 2.095 246 E HA -0.279 4.072 4.350 0.002 0.000 0.212 246 E C 1.975 178.631 176.600 0.093 0.000 1.044 246 E CA 2.393 58.852 56.400 0.099 0.000 0.857 246 E CB -0.990 28.780 29.700 0.116 0.000 0.764 246 E HN 0.684 nan 8.360 nan 0.000 0.462 247 G N 0.399 109.238 108.800 0.064 0.000 2.440 247 G HA2 -0.308 3.653 3.960 0.002 0.000 0.218 247 G HA3 -0.308 3.653 3.960 0.002 0.000 0.218 247 G C 1.575 176.502 174.900 0.045 0.000 1.154 247 G CA 0.803 45.934 45.100 0.051 0.000 0.767 247 G HN 0.270 nan 8.290 nan 0.000 0.552 248 Q N -0.608 119.215 119.800 0.038 0.000 2.119 248 Q HA -0.009 4.332 4.340 0.002 0.000 0.201 248 Q C 2.589 178.610 176.000 0.034 0.000 0.972 248 Q CA 0.869 56.690 55.803 0.031 0.000 0.847 248 Q CB -0.235 28.517 28.738 0.024 0.000 0.903 248 Q HN 0.456 nan 8.270 nan 0.000 0.433 249 L N 1.334 122.581 121.223 0.039 0.000 2.017 249 L HA -0.172 4.170 4.340 0.002 0.000 0.208 249 L C 2.061 178.983 176.870 0.087 0.000 1.073 249 L CA 1.869 56.731 54.840 0.037 0.000 0.745 249 L CB -0.380 41.675 42.059 -0.006 0.000 0.894 249 L HN -0.002 nan 8.230 nan 0.000 0.432 250 K N -0.725 119.753 120.400 0.129 0.000 2.032 250 K HA -0.169 4.152 4.320 0.002 0.000 0.209 250 K C 2.143 178.777 176.600 0.056 0.000 1.048 250 K CA 1.845 58.206 56.287 0.122 0.000 0.927 250 K CB -0.392 32.165 32.500 0.095 0.000 0.712 250 K HN 0.317 nan 8.250 nan 0.000 0.441 251 L N 0.340 121.587 121.223 0.040 0.000 2.083 251 L HA -0.189 4.153 4.340 0.002 0.000 0.209 251 L C 2.509 179.387 176.870 0.013 0.000 1.083 251 L CA 1.057 55.910 54.840 0.021 0.000 0.752 251 L CB -0.423 41.647 42.059 0.019 0.000 0.899 251 L HN 0.245 nan 8.230 nan 0.000 0.433 252 A N -0.271 122.558 122.820 0.016 0.000 1.930 252 A HA -0.145 4.176 4.320 0.002 0.000 0.217 252 A C 2.217 179.795 177.584 -0.010 0.000 1.175 252 A CA 1.217 53.258 52.037 0.007 0.000 0.627 252 A CB -0.557 18.452 19.000 0.015 0.000 0.815 252 A HN 0.356 nan 8.150 nan 0.000 0.443 253 L N -1.187 120.022 121.223 -0.024 0.000 2.056 253 L HA -0.166 4.175 4.340 0.002 0.000 0.207 253 L C 2.525 179.358 176.870 -0.062 0.000 1.078 253 L CA 1.424 56.206 54.840 -0.096 0.000 0.749 253 L CB -0.314 41.637 42.059 -0.181 0.000 0.901 253 L HN 0.197 nan 8.230 nan 0.000 0.433 254 K N -0.398 119.990 120.400 -0.019 0.000 2.097 254 K HA -0.097 4.224 4.320 0.002 0.000 0.206 254 K C 2.063 178.656 176.600 -0.012 0.000 1.049 254 K CA 1.417 57.699 56.287 -0.009 0.000 0.933 254 K CB -0.783 31.715 32.500 -0.003 0.000 0.717 254 K HN 0.150 nan 8.250 nan 0.000 0.442 255 T N 1.241 115.790 114.554 -0.009 0.000 2.746 255 T HA -0.065 4.287 4.350 0.002 0.000 0.267 255 T C 1.703 176.401 174.700 -0.004 0.000 1.039 255 T CA 1.082 63.178 62.100 -0.008 0.000 1.142 255 T CB -0.192 68.672 68.868 -0.006 0.000 0.866 255 T HN 0.068 nan 8.240 nan 0.000 0.444 256 L N 0.460 121.683 121.223 0.000 0.000 2.093 256 L HA -0.055 4.286 4.340 0.002 0.000 0.208 256 L C 2.770 179.655 176.870 0.024 0.000 1.085 256 L CA 1.297 56.150 54.840 0.022 0.000 0.755 256 L CB -0.494 41.588 42.059 0.038 0.000 0.904 256 L HN 0.323 nan 8.230 nan 0.000 0.435 257 E N 0.400 120.602 120.200 0.004 0.000 2.031 257 E HA -0.229 4.122 4.350 0.002 0.000 0.193 257 E C 2.199 178.776 176.600 -0.039 0.000 0.994 257 E CA 1.238 57.627 56.400 -0.018 0.000 0.800 257 E CB 0.051 29.737 29.700 -0.024 0.000 0.752 257 E HN 0.404 nan 8.360 nan 0.000 0.447 258 K N 0.274 120.655 120.400 -0.032 0.000 2.103 258 K HA -0.113 4.208 4.320 0.002 0.000 0.207 258 K C 2.038 178.626 176.600 -0.021 0.000 1.048 258 K CA 1.026 57.293 56.287 -0.032 0.000 0.930 258 K CB -0.091 32.393 32.500 -0.026 0.000 0.716 258 K HN 0.044 nan 8.250 nan 0.000 0.444 259 A N 0.468 123.283 122.820 -0.008 0.000 2.121 259 A HA 0.042 4.363 4.320 0.002 0.000 0.218 259 A C 1.569 179.157 177.584 0.007 0.000 1.154 259 A CA 1.258 53.296 52.037 0.001 0.000 0.679 259 A CB -0.497 18.509 19.000 0.010 0.000 0.795 259 A HN 0.455 nan 8.150 nan 0.000 0.458 260 G N -2.506 106.297 108.800 0.005 0.000 2.132 260 G HA2 -0.032 3.929 3.960 0.002 0.000 0.234 260 G HA3 -0.032 3.929 3.960 0.002 0.000 0.234 260 G C 0.991 175.911 174.900 0.034 0.000 0.989 260 G CA 0.983 46.090 45.100 0.011 0.000 0.676 260 G HN 1.351 nan 8.290 nan 0.000 0.522 261 A N -0.501 122.358 122.820 0.065 0.000 1.898 261 A HA 0.627 4.948 4.320 0.002 0.000 0.214 261 A C 1.397 179.085 177.584 0.173 0.000 1.183 261 A CA 1.590 53.705 52.037 0.130 0.000 0.622 261 A CB -0.129 18.978 19.000 0.178 0.000 0.824 261 A HN 1.633 nan 8.150 nan 0.000 0.444 262 I N -6.288 114.385 120.570 0.172 0.000 2.957 262 I HA 0.738 4.909 4.170 0.002 0.000 0.310 262 I C -0.930 175.273 176.117 0.143 0.000 1.063 262 I CA -1.199 60.238 61.300 0.227 0.000 1.033 262 I CB 1.945 40.147 38.000 0.337 0.000 1.230 262 I HN 0.101 nan 8.210 nan 0.000 0.447 263 Y N 1.338 121.624 120.300 -0.022 0.000 2.409 263 Y HA 0.722 5.274 4.550 0.002 0.000 0.343 263 Y C 0.191 175.925 175.900 -0.277 0.000 0.973 263 Y CA -0.539 57.452 58.100 -0.181 0.000 1.064 263 Y CB 2.178 40.436 38.460 -0.336 0.000 1.207 263 Y HN 0.848 nan 8.280 nan 0.000 0.452 264 G N 3.376 111.969 108.800 -0.344 0.000 2.367 264 G HA2 0.358 4.319 3.960 0.002 0.000 0.314 264 G HA3 0.358 4.319 3.960 0.002 0.000 0.314 264 G C -2.070 172.586 174.900 -0.407 0.000 1.130 264 G CA -0.288 44.513 45.100 -0.498 0.000 0.864 264 G HN 0.541 nan 8.290 nan 0.000 0.486 265 Y N 2.198 122.245 120.300 -0.422 0.000 2.712 265 Y HA 0.336 4.887 4.550 0.002 0.000 0.328 265 Y C -1.955 173.758 175.900 -0.311 0.000 0.995 265 Y CA -2.290 55.613 58.100 -0.328 0.000 1.283 265 Y CB 1.625 39.734 38.460 -0.583 0.000 1.092 265 Y HN 0.362 nan 8.280 nan 0.000 0.519 266 P HA 0.021 nan 4.420 nan 0.000 0.271 266 P C -0.213 177.116 177.300 0.047 0.000 1.244 266 P CA -0.260 62.810 63.100 -0.050 0.000 0.793 266 P CB 0.805 32.483 31.700 -0.037 0.000 0.984 267 V N 1.623 121.550 119.914 0.021 0.000 2.763 267 V HA -0.017 4.104 4.120 0.002 0.000 0.306 267 V C 0.559 176.673 176.094 0.034 0.000 1.059 267 V CA 0.455 62.800 62.300 0.075 0.000 1.138 267 V CB -0.343 31.544 31.823 0.107 0.000 0.940 267 V HN 0.275 nan 8.190 nan 0.000 0.489 268 L N 5.366 126.580 121.223 -0.015 0.000 2.296 268 L HA 0.583 4.924 4.340 0.002 0.000 0.286 268 L C -0.072 176.750 176.870 -0.080 0.000 1.023 268 L CA -0.269 54.508 54.840 -0.104 0.000 0.812 268 L CB 1.330 43.226 42.059 -0.271 0.000 1.223 268 L HN 0.617 nan 8.230 nan 0.000 0.421 269 K N 2.718 123.076 120.400 -0.070 0.000 2.371 269 K HA 0.278 4.599 4.320 0.002 0.000 0.251 269 K C -0.616 175.943 176.600 -0.069 0.000 0.934 269 K CA -0.753 55.502 56.287 -0.054 0.000 0.798 269 K CB 2.006 34.489 32.500 -0.030 0.000 1.204 269 K HN 0.377 nan 8.250 nan 0.000 0.427 270 E N 4.490 124.652 120.200 -0.063 0.000 2.366 270 E HA -0.050 4.301 4.350 0.002 0.000 0.266 270 E C 0.970 177.542 176.600 -0.046 0.000 1.015 270 E CA 0.233 56.596 56.400 -0.061 0.000 0.906 270 E CB 0.702 30.371 29.700 -0.051 0.000 0.979 270 E HN 0.738 nan 8.360 nan 0.000 0.443 271 I N 4.520 125.063 120.570 -0.045 0.000 2.236 271 I HA -0.287 3.884 4.170 0.002 0.000 0.249 271 I C 1.426 177.528 176.117 -0.025 0.000 1.102 271 I CA 1.329 62.608 61.300 -0.034 0.000 1.365 271 I CB 0.253 38.233 38.000 -0.033 0.000 1.051 271 I HN 0.270 nan 8.210 nan 0.000 0.420 272 R N 1.448 121.935 120.500 -0.022 0.000 2.609 272 R HA 0.153 4.494 4.340 0.002 0.000 0.326 272 R C -0.047 176.243 176.300 -0.018 0.000 1.090 272 R CA -0.123 55.968 56.100 -0.016 0.000 1.072 272 R CB -0.641 29.653 30.300 -0.011 0.000 1.330 272 R HN 0.405 nan 8.270 nan 0.000 0.572 273 N N 0.620 119.306 118.700 -0.023 0.000 2.721 273 N HA -0.155 4.586 4.740 0.002 0.000 0.249 273 N C 0.232 175.723 175.510 -0.032 0.000 1.072 273 N CA 1.416 54.450 53.050 -0.026 0.000 0.710 273 N CB -1.045 37.430 38.487 -0.020 0.000 0.993 273 N HN 0.421 nan 8.380 nan 0.000 0.547 274 G N 0.035 108.814 108.800 -0.035 0.000 2.415 274 G HA2 0.485 4.446 3.960 0.002 0.000 0.269 274 G HA3 0.485 4.446 3.960 0.002 0.000 0.269 274 G C 0.750 175.603 174.900 -0.079 0.000 1.209 274 G CA -0.564 44.510 45.100 -0.045 0.000 0.835 274 G HN 0.204 nan 8.290 nan 0.000 0.534 275 I N 0.947 121.436 120.570 -0.134 0.000 2.815 275 I HA -0.009 4.162 4.170 0.002 0.000 0.291 275 I C 0.426 176.422 176.117 -0.203 0.000 1.209 275 I CA 0.235 61.393 61.300 -0.236 0.000 1.431 275 I CB 0.748 38.453 38.000 -0.491 0.000 1.351 275 I HN -0.044 nan 8.210 nan 0.000 0.585 276 V N 5.425 125.245 119.914 -0.156 0.000 2.604 276 V HA 0.731 4.852 4.120 0.002 0.000 0.305 276 V C 0.206 176.262 176.094 -0.063 0.000 1.043 276 V CA -0.741 61.523 62.300 -0.060 0.000 0.888 276 V CB 1.726 33.571 31.823 0.037 0.000 0.995 276 V HN 0.927 nan 8.190 nan 0.000 0.429 277 A N 4.101 126.888 122.820 -0.055 0.000 2.350 277 A HA 0.890 5.211 4.320 0.002 0.000 0.324 277 A C -0.765 176.737 177.584 -0.136 0.000 1.118 277 A CA -0.584 51.409 52.037 -0.073 0.000 0.783 277 A CB 1.839 20.817 19.000 -0.036 0.000 1.236 277 A HN 0.789 nan 8.150 nan 0.000 0.457 278 Q N 1.259 120.846 119.800 -0.355 0.000 2.309 278 Q HA 0.675 5.017 4.340 0.002 0.000 0.273 278 Q C -2.271 173.278 176.000 -0.751 0.000 1.040 278 Q CA -0.387 55.051 55.803 -0.608 0.000 0.834 278 Q CB 1.670 29.855 28.738 -0.922 0.000 1.345 278 Q HN 0.629 nan 8.270 nan 0.000 0.414 279 F N 1.070 120.827 119.950 -0.320 0.000 2.588 279 F HA 0.550 5.079 4.527 0.002 0.000 0.310 279 F C -0.414 175.234 175.800 -0.254 0.000 1.082 279 F CA -0.510 57.343 58.000 -0.244 0.000 0.929 279 F CB 2.451 41.339 39.000 -0.186 0.000 1.254 279 F HN 0.595 nan 8.300 nan 0.000 0.455 280 E N 1.649 121.782 120.200 -0.112 0.000 2.375 280 E HA 0.394 4.745 4.350 0.002 0.000 0.280 280 E C -2.036 174.483 176.600 -0.135 0.000 0.972 280 E CA -0.656 55.690 56.400 -0.091 0.000 0.782 280 E CB 1.710 31.373 29.700 -0.062 0.000 1.229 280 E HN 0.650 nan 8.360 nan 0.000 0.439 281 H N 0.625 119.727 119.070 0.054 0.000 2.980 281 H HA 0.425 4.982 4.556 0.002 0.000 0.367 281 H C -1.055 174.298 175.328 0.041 0.000 1.206 281 H CA -0.443 55.638 56.048 0.055 0.000 1.126 281 H CB 2.329 32.121 29.762 0.050 0.000 1.838 281 H HN 0.427 nan 8.280 nan 0.000 0.552 282 T N 3.200 117.875 114.554 0.201 0.000 2.824 282 T HA 0.583 4.934 4.350 0.002 0.000 0.280 282 T C 0.457 175.210 174.700 0.087 0.000 0.995 282 T CA -0.638 61.530 62.100 0.113 0.000 1.009 282 T CB 0.493 69.421 68.868 0.100 0.000 0.955 282 T HN 0.460 nan 8.240 nan 0.000 0.452 283 I N -0.134 120.493 120.570 0.095 0.000 2.828 283 I HA 0.706 4.877 4.170 0.002 0.000 0.302 283 I C -1.169 175.011 176.117 0.104 0.000 1.101 283 I CA -1.392 59.957 61.300 0.081 0.000 1.031 283 I CB 1.873 39.922 38.000 0.083 0.000 1.231 283 I HN 0.495 nan 8.210 nan 0.000 0.427 284 I N 4.914 125.530 120.570 0.076 0.000 2.362 284 I HA 0.362 4.533 4.170 0.002 0.000 0.289 284 I C -0.294 175.874 176.117 0.085 0.000 0.994 284 I CA -1.132 60.217 61.300 0.081 0.000 1.158 284 I CB 1.908 39.935 38.000 0.045 0.000 1.315 284 I HN 0.353 nan 8.210 nan 0.000 0.451 285 V N 6.677 126.664 119.914 0.121 0.000 2.555 285 V HA 0.161 4.282 4.120 0.002 0.000 0.286 285 V C 0.398 176.534 176.094 0.071 0.000 1.044 285 V CA -0.077 62.287 62.300 0.107 0.000 1.026 285 V CB 0.658 32.575 31.823 0.157 0.000 0.981 285 V HN 0.736 nan 8.190 nan 0.000 0.480 286 E N 2.532 122.761 120.200 0.047 0.000 2.316 286 E HA 0.342 4.693 4.350 0.002 0.000 0.258 286 E C 0.425 177.041 176.600 0.027 0.000 0.952 286 E CA -0.960 55.459 56.400 0.032 0.000 0.818 286 E CB 1.510 31.222 29.700 0.020 0.000 1.260 286 E HN 0.460 nan 8.360 nan 0.000 0.416 287 K N 1.075 121.486 120.400 0.019 0.000 2.020 287 K HA -0.189 4.132 4.320 0.002 0.000 0.212 287 K C 1.040 177.646 176.600 0.010 0.000 1.050 287 K CA 2.422 58.717 56.287 0.014 0.000 0.929 287 K CB 0.007 32.513 32.500 0.010 0.000 0.714 287 K HN 0.528 nan 8.250 nan 0.000 0.443 288 D N -1.934 118.471 120.400 0.008 0.000 2.503 288 D HA 0.164 4.805 4.640 0.002 0.000 0.218 288 D C 0.178 176.480 176.300 0.004 0.000 1.183 288 D CA -0.189 53.814 54.000 0.005 0.000 0.827 288 D CB 0.481 41.282 40.800 0.002 0.000 1.034 288 D HN 0.082 nan 8.370 nan 0.000 0.510 289 S N -0.827 114.878 115.700 0.008 0.000 2.862 289 S HA 0.631 5.102 4.470 0.002 0.000 0.300 289 S C -1.989 172.619 174.600 0.013 0.000 1.240 289 S CA 0.001 58.205 58.200 0.006 0.000 1.025 289 S CB 0.919 64.121 63.200 0.002 0.000 1.340 289 S HN 0.409 nan 8.310 nan 0.000 0.544 290 V N -0.097 119.823 119.914 0.010 0.000 3.087 290 V HA 0.723 4.844 4.120 0.002 0.000 0.306 290 V C -1.347 174.750 176.094 0.004 0.000 1.187 290 V CA -0.832 61.479 62.300 0.018 0.000 0.999 290 V CB 1.481 33.319 31.823 0.025 0.000 1.049 290 V HN 0.840 nan 8.190 nan 0.000 0.431 291 I N 2.574 123.148 120.570 0.007 0.000 2.336 291 I HA 0.466 4.637 4.170 0.002 0.000 0.292 291 I C -0.408 175.698 176.117 -0.019 0.000 0.991 291 I CA -0.936 60.358 61.300 -0.009 0.000 1.227 291 I CB 1.940 39.938 38.000 -0.004 0.000 1.366 291 I HN 0.480 nan 8.210 nan 0.000 0.466 292 V N 5.601 125.481 119.914 -0.057 0.000 2.320 292 V HA 0.035 4.156 4.120 0.002 0.000 0.265 292 V C 1.339 177.376 176.094 -0.095 0.000 1.048 292 V CA -0.169 62.066 62.300 -0.108 0.000 0.865 292 V CB 0.726 32.410 31.823 -0.231 0.000 1.043 292 V HN 0.960 nan 8.190 nan 0.000 0.474 293 T N 0.299 114.830 114.554 -0.038 0.000 2.962 293 T HA -0.142 4.209 4.350 0.002 0.000 0.270 293 T C 1.352 176.049 174.700 -0.004 0.000 1.088 293 T CA 1.443 63.537 62.100 -0.011 0.000 1.127 293 T CB -0.283 68.598 68.868 0.022 0.000 0.883 293 T HN 0.695 nan 8.240 nan 0.000 0.493 294 T N -0.180 114.371 114.554 -0.004 0.000 3.186 294 T HA 0.294 4.646 4.350 0.002 0.000 0.257 294 T C 0.358 175.086 174.700 0.046 0.000 1.029 294 T CA -0.637 61.508 62.100 0.076 0.000 0.916 294 T CB -0.326 68.690 68.868 0.246 0.000 1.041 294 T HN 0.838 nan 8.240 nan 0.000 0.562 295 E N 0.000 120.129 120.200 -0.118 0.000 2.725 295 E HA 0.000 4.351 4.350 0.002 0.000 0.291 295 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 295 E CB 0.000 29.561 29.700 -0.232 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440