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 1xgn_1_B 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 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 D N 4.141 124.383 120.400 -0.263 0.000 2.563 2 D HA 0.353 4.994 4.640 0.001 0.000 0.222 2 D C 1.476 177.518 176.300 -0.428 0.000 1.145 2 D CA 0.864 54.621 54.000 -0.406 0.000 1.001 2 D CB 0.962 41.408 40.800 -0.590 0.000 1.049 2 D HN 0.594 nan 8.370 nan 0.000 0.515 3 T N -0.663 113.771 114.554 -0.200 0.000 2.803 3 T HA -0.239 4.111 4.350 0.001 0.000 0.269 3 T C 1.457 176.069 174.700 -0.148 0.000 1.052 3 T CA 1.106 63.130 62.100 -0.126 0.000 1.136 3 T CB 0.070 68.906 68.868 -0.054 0.000 0.864 3 T HN 0.081 nan 8.240 nan 0.000 0.467 4 E N 1.172 121.277 120.200 -0.158 0.000 2.118 4 E HA -0.034 4.316 4.350 0.001 0.000 0.195 4 E C 2.255 178.757 176.600 -0.162 0.000 0.992 4 E CA 1.171 57.492 56.400 -0.131 0.000 0.804 4 E CB -0.284 29.349 29.700 -0.112 0.000 0.741 4 E HN 0.453 nan 8.360 nan 0.000 0.458 5 K N 0.141 120.363 120.400 -0.296 0.000 2.001 5 K HA -0.054 4.267 4.320 0.001 0.000 0.208 5 K C 1.823 178.342 176.600 -0.134 0.000 1.048 5 K CA 0.822 56.935 56.287 -0.291 0.000 0.932 5 K CB -0.329 31.771 32.500 -0.668 0.000 0.715 5 K HN 0.011 nan 8.250 nan 0.000 0.437 6 L N -0.098 121.044 121.223 -0.135 0.000 2.079 6 L HA -0.165 4.176 4.340 0.001 0.000 0.210 6 L C 2.346 179.221 176.870 0.007 0.000 1.081 6 L CA 1.328 56.188 54.840 0.033 0.000 0.752 6 L CB -0.444 41.652 42.059 0.062 0.000 0.896 6 L HN 0.178 nan 8.230 nan 0.000 0.433 7 M N -0.531 119.050 119.600 -0.032 0.000 2.108 7 M HA -0.223 4.258 4.480 0.001 0.000 0.261 7 M C 2.297 178.587 176.300 -0.017 0.000 1.066 7 M CA 1.669 56.955 55.300 -0.024 0.000 1.107 7 M CB -0.225 32.352 32.600 -0.038 0.000 1.356 7 M HN -0.008 nan 8.290 nan 0.000 0.406 8 K N -0.106 120.278 120.400 -0.026 0.000 2.057 8 K HA 0.018 4.339 4.320 0.001 0.000 0.206 8 K C 1.772 178.369 176.600 -0.005 0.000 1.050 8 K CA 1.668 57.944 56.287 -0.019 0.000 0.935 8 K CB -0.606 31.877 32.500 -0.028 0.000 0.715 8 K HN 0.290 nan 8.250 nan 0.000 0.439 9 A N 0.194 123.019 122.820 0.009 0.000 1.892 9 A HA -0.131 4.190 4.320 0.001 0.000 0.218 9 A C 2.427 180.028 177.584 0.028 0.000 1.188 9 A CA 2.229 54.283 52.037 0.029 0.000 0.631 9 A CB -1.537 17.507 19.000 0.074 0.000 0.822 9 A HN 0.504 nan 8.150 nan 0.000 0.447 10 G N -0.919 107.899 108.800 0.029 0.000 2.404 10 G HA2 -0.224 3.737 3.960 0.001 0.000 0.215 10 G HA3 -0.224 3.737 3.960 0.001 0.000 0.215 10 G C 1.436 176.351 174.900 0.025 0.000 1.174 10 G CA 1.123 46.243 45.100 0.033 0.000 0.780 10 G HN 0.661 nan 8.290 nan 0.000 0.537 11 E N 0.149 120.356 120.200 0.011 0.000 2.065 11 E HA -0.187 4.164 4.350 0.001 0.000 0.201 11 E C 2.456 179.063 176.600 0.011 0.000 1.016 11 E CA 1.418 57.823 56.400 0.008 0.000 0.818 11 E CB -0.238 29.461 29.700 -0.002 0.000 0.749 11 E HN 0.544 nan 8.360 nan 0.000 0.453 12 I N 0.799 121.373 120.570 0.006 0.000 2.076 12 I HA -0.315 3.855 4.170 0.001 0.000 0.237 12 I C 2.638 178.761 176.117 0.010 0.000 1.059 12 I CA 1.144 62.445 61.300 0.002 0.000 1.317 12 I CB -0.621 37.374 38.000 -0.009 0.000 1.037 12 I HN 0.228 nan 8.210 nan 0.000 0.398 13 A N 1.972 124.801 122.820 0.015 0.000 1.896 13 A HA -0.349 3.972 4.320 0.001 0.000 0.220 13 A C 2.341 179.950 177.584 0.040 0.000 1.206 13 A CA 3.033 55.084 52.037 0.023 0.000 0.647 13 A CB -0.973 18.050 19.000 0.039 0.000 0.828 13 A HN 0.623 nan 8.150 nan 0.000 0.455 14 K N -1.394 119.037 120.400 0.051 0.000 2.097 14 K HA -0.149 4.172 4.320 0.001 0.000 0.205 14 K C 1.913 178.541 176.600 0.046 0.000 1.050 14 K CA 1.335 57.661 56.287 0.065 0.000 0.938 14 K CB -0.212 32.330 32.500 0.069 0.000 0.718 14 K HN 0.210 nan 8.250 nan 0.000 0.442 15 K N 1.337 121.755 120.400 0.030 0.000 1.977 15 K HA -0.160 4.161 4.320 0.001 0.000 0.218 15 K C 2.321 178.935 176.600 0.023 0.000 1.051 15 K CA 1.598 57.898 56.287 0.022 0.000 0.953 15 K CB -0.998 31.509 32.500 0.013 0.000 0.727 15 K HN 0.220 nan 8.250 nan 0.000 0.445 16 V N 2.545 122.471 119.914 0.019 0.000 2.380 16 V HA -0.287 3.833 4.120 0.001 0.000 0.251 16 V C 2.609 178.719 176.094 0.026 0.000 1.063 16 V CA 2.275 64.586 62.300 0.019 0.000 1.055 16 V CB -0.387 31.444 31.823 0.013 0.000 0.657 16 V HN 0.376 nan 8.190 nan 0.000 0.455 17 R N 0.097 120.617 120.500 0.033 0.000 2.088 17 R HA -0.212 4.128 4.340 0.001 0.000 0.232 17 R C 2.292 178.613 176.300 0.036 0.000 1.136 17 R CA 2.504 58.628 56.100 0.039 0.000 0.926 17 R CB -0.718 29.616 30.300 0.057 0.000 0.837 17 R HN 0.727 nan 8.270 nan 0.000 0.429 18 E N 0.184 120.409 120.200 0.041 0.000 2.160 18 E HA -0.172 4.178 4.350 0.001 0.000 0.195 18 E C 2.134 178.751 176.600 0.027 0.000 0.991 18 E CA 1.193 57.616 56.400 0.038 0.000 0.810 18 E CB 0.070 29.794 29.700 0.040 0.000 0.742 18 E HN 0.397 nan 8.360 nan 0.000 0.466 19 K N 0.214 120.628 120.400 0.023 0.000 2.116 19 K HA -0.009 4.311 4.320 0.001 0.000 0.203 19 K C 2.191 178.801 176.600 0.017 0.000 1.052 19 K CA 0.844 57.142 56.287 0.018 0.000 0.952 19 K CB 0.004 32.513 32.500 0.016 0.000 0.729 19 K HN 0.026 nan 8.250 nan 0.000 0.446 20 A N 1.727 124.558 122.820 0.019 0.000 1.930 20 A HA -0.101 4.219 4.320 0.001 0.000 0.217 20 A C 2.096 179.687 177.584 0.012 0.000 1.175 20 A CA 1.012 53.059 52.037 0.017 0.000 0.627 20 A CB -0.537 18.477 19.000 0.022 0.000 0.815 20 A HN 0.144 nan 8.150 nan 0.000 0.443 21 I N -0.396 120.182 120.570 0.013 0.000 2.208 21 I HA -0.231 3.939 4.170 0.001 0.000 0.245 21 I C 1.483 177.603 176.117 0.006 0.000 1.097 21 I CA 1.221 62.526 61.300 0.009 0.000 1.363 21 I CB -0.166 37.847 38.000 0.020 0.000 1.051 21 I HN 0.132 nan 8.210 nan 0.000 0.413 22 K N 0.644 121.050 120.400 0.009 0.000 2.522 22 K HA 0.175 4.495 4.320 0.001 0.000 0.194 22 K C 1.124 177.725 176.600 0.002 0.000 1.026 22 K CA 0.435 56.725 56.287 0.005 0.000 1.119 22 K CB 0.199 32.703 32.500 0.008 0.000 0.856 22 K HN 0.369 nan 8.250 nan 0.000 0.513 23 L N 0.221 121.445 121.223 0.002 0.000 2.959 23 L HA 0.249 4.590 4.340 0.001 0.000 0.259 23 L C 0.298 177.166 176.870 -0.004 0.000 1.185 23 L CA -0.040 54.801 54.840 0.001 0.000 0.998 23 L CB 0.483 42.546 42.059 0.007 0.000 1.337 23 L HN -0.129 nan 8.230 nan 0.000 0.555 24 A N 0.651 123.466 122.820 -0.009 0.000 3.258 24 A HA 0.204 4.524 4.320 0.001 0.000 0.275 24 A C 0.519 178.090 177.584 -0.022 0.000 1.452 24 A CA -0.360 51.666 52.037 -0.018 0.000 1.120 24 A CB -0.464 18.521 19.000 -0.025 0.000 1.107 24 A HN 0.358 nan 8.150 nan 0.000 0.651 25 R N 2.088 122.578 120.500 -0.017 0.000 2.401 25 R HA 0.253 4.594 4.340 0.001 0.000 0.299 25 R C -2.333 173.954 176.300 -0.021 0.000 1.064 25 R CA -1.480 54.610 56.100 -0.017 0.000 1.000 25 R CB 0.359 30.652 30.300 -0.012 0.000 0.973 25 R HN 0.241 nan 8.270 nan 0.000 0.438 26 P HA -0.016 nan 4.420 nan 0.000 0.264 26 P C -0.376 176.912 177.300 -0.020 0.000 1.179 26 P CA 0.752 63.836 63.100 -0.026 0.000 0.763 26 P CB 0.456 32.140 31.700 -0.026 0.000 0.806 27 G N 1.786 110.574 108.800 -0.020 0.000 2.636 27 G HA2 0.005 3.966 3.960 0.001 0.000 0.261 27 G HA3 0.005 3.966 3.960 0.001 0.000 0.261 27 G C -0.622 174.269 174.900 -0.015 0.000 1.018 27 G CA 0.085 45.176 45.100 -0.016 0.000 1.308 27 G HN 0.777 nan 8.290 nan 0.000 0.514 28 M N 3.096 122.685 119.600 -0.018 0.000 2.319 28 M HA 0.480 4.960 4.480 0.001 0.000 0.265 28 M C -0.957 175.332 176.300 -0.019 0.000 1.038 28 M CA -0.945 54.346 55.300 -0.015 0.000 0.946 28 M CB 1.025 33.617 32.600 -0.013 0.000 1.984 28 M HN 0.261 nan 8.290 nan 0.000 0.482 29 L N 5.565 126.779 121.223 -0.015 0.000 2.615 29 L HA -0.007 4.334 4.340 0.001 0.000 0.271 29 L C 1.251 178.112 176.870 -0.016 0.000 1.183 29 L CA 0.344 55.172 54.840 -0.020 0.000 0.933 29 L CB 0.310 42.361 42.059 -0.014 0.000 1.199 29 L HN 0.921 nan 8.230 nan 0.000 0.487 30 L N 4.282 125.486 121.223 -0.030 0.000 2.051 30 L HA -0.279 4.061 4.340 0.001 0.000 0.214 30 L C 2.212 179.094 176.870 0.021 0.000 1.076 30 L CA 1.585 56.413 54.840 -0.021 0.000 0.758 30 L CB -0.788 41.234 42.059 -0.062 0.000 0.890 30 L HN 0.632 nan 8.230 nan 0.000 0.433 31 L N -0.588 120.644 121.223 0.015 0.000 1.971 31 L HA -0.313 4.027 4.340 0.001 0.000 0.215 31 L C 2.567 179.466 176.870 0.049 0.000 1.072 31 L CA 1.980 56.843 54.840 0.038 0.000 0.758 31 L CB -0.194 41.868 42.059 0.005 0.000 0.889 31 L HN 0.379 nan 8.230 nan 0.000 0.433 32 E N -0.190 120.028 120.200 0.029 0.000 2.058 32 E HA -0.289 4.061 4.350 0.001 0.000 0.194 32 E C 2.372 178.994 176.600 0.036 0.000 0.997 32 E CA 1.481 57.899 56.400 0.030 0.000 0.801 32 E CB -0.178 29.532 29.700 0.017 0.000 0.746 32 E HN 0.537 nan 8.360 nan 0.000 0.450 33 L N 0.280 121.521 121.223 0.029 0.000 1.990 33 L HA -0.269 4.071 4.340 0.001 0.000 0.213 33 L C 2.466 179.367 176.870 0.052 0.000 1.072 33 L CA 1.667 56.525 54.840 0.031 0.000 0.755 33 L CB -0.477 41.594 42.059 0.019 0.000 0.889 33 L HN 0.263 nan 8.230 nan 0.000 0.432 34 A N -0.453 122.410 122.820 0.071 0.000 1.841 34 A HA -0.268 4.052 4.320 0.001 0.000 0.216 34 A C 2.033 179.684 177.584 0.112 0.000 1.199 34 A CA 1.886 53.986 52.037 0.105 0.000 0.621 34 A CB -0.816 18.265 19.000 0.135 0.000 0.835 34 A HN 0.512 nan 8.150 nan 0.000 0.445 35 E N 0.221 120.487 120.200 0.110 0.000 2.095 35 E HA -0.222 4.128 4.350 0.001 0.000 0.212 35 E C 2.442 179.085 176.600 0.072 0.000 1.044 35 E CA 1.822 58.282 56.400 0.101 0.000 0.857 35 E CB -0.720 29.028 29.700 0.079 0.000 0.764 35 E HN 0.616 nan 8.360 nan 0.000 0.462 36 S N 0.991 116.723 115.700 0.053 0.000 2.359 36 S HA -0.176 4.294 4.470 0.001 0.000 0.222 36 S C 2.235 176.858 174.600 0.038 0.000 1.038 36 S CA 1.388 59.611 58.200 0.037 0.000 1.051 36 S CB -0.476 62.741 63.200 0.029 0.000 0.944 36 S HN 0.236 nan 8.310 nan 0.000 0.433 37 I N 1.957 122.555 120.570 0.046 0.000 2.145 37 I HA -0.292 3.878 4.170 0.001 0.000 0.244 37 I C 2.665 178.810 176.117 0.046 0.000 1.075 37 I CA 1.600 62.927 61.300 0.044 0.000 1.332 37 I CB -0.640 37.394 38.000 0.056 0.000 1.033 37 I HN 0.392 nan 8.210 nan 0.000 0.410 38 E N 0.828 121.070 120.200 0.070 0.000 2.058 38 E HA -0.262 4.088 4.350 0.001 0.000 0.194 38 E C 2.172 178.786 176.600 0.023 0.000 0.997 38 E CA 1.313 57.754 56.400 0.069 0.000 0.801 38 E CB -0.180 29.594 29.700 0.122 0.000 0.746 38 E HN 0.353 nan 8.360 nan 0.000 0.450 39 K N 0.753 121.165 120.400 0.020 0.000 2.063 39 K HA -0.087 4.233 4.320 0.001 0.000 0.208 39 K C 1.988 178.587 176.600 -0.002 0.000 1.048 39 K CA 1.052 57.339 56.287 0.000 0.000 0.928 39 K CB -0.300 32.203 32.500 0.005 0.000 0.713 39 K HN 0.106 nan 8.250 nan 0.000 0.442 40 M N 0.034 119.638 119.600 0.007 0.000 2.080 40 M HA -0.190 4.291 4.480 0.001 0.000 0.260 40 M C 1.867 178.165 176.300 -0.004 0.000 1.068 40 M CA 1.683 56.985 55.300 0.003 0.000 1.109 40 M CB -0.239 32.366 32.600 0.009 0.000 1.342 40 M HN 0.117 nan 8.290 nan 0.000 0.405 41 I N 0.008 120.576 120.570 -0.003 0.000 2.194 41 I HA -0.380 3.790 4.170 0.001 0.000 0.246 41 I C 2.432 178.533 176.117 -0.026 0.000 1.093 41 I CA 1.134 62.426 61.300 -0.014 0.000 1.355 41 I CB -0.517 37.475 38.000 -0.012 0.000 1.046 41 I HN 0.388 nan 8.210 nan 0.000 0.413 42 M N 0.323 119.907 119.600 -0.027 0.000 2.067 42 M HA -0.187 4.293 4.480 0.001 0.000 0.260 42 M C 2.175 178.456 176.300 -0.031 0.000 1.069 42 M CA 1.769 57.047 55.300 -0.037 0.000 1.117 42 M CB -1.354 31.221 32.600 -0.042 0.000 1.334 42 M HN 0.244 nan 8.290 nan 0.000 0.407 43 E N 0.378 120.565 120.200 -0.022 0.000 2.065 43 E HA -0.221 4.129 4.350 0.001 0.000 0.201 43 E C 1.847 178.435 176.600 -0.020 0.000 1.016 43 E CA 1.180 57.569 56.400 -0.018 0.000 0.818 43 E CB -0.416 29.277 29.700 -0.012 0.000 0.749 43 E HN 0.257 nan 8.360 nan 0.000 0.453 44 L N -0.170 121.042 121.223 -0.019 0.000 2.642 44 L HA -0.018 4.322 4.340 0.001 0.000 0.236 44 L C 1.168 178.021 176.870 -0.027 0.000 1.169 44 L CA 1.304 56.132 54.840 -0.019 0.000 0.851 44 L CB -0.749 41.301 42.059 -0.016 0.000 0.968 44 L HN 0.301 nan 8.230 nan 0.000 0.453 45 G N -0.813 107.966 108.800 -0.034 0.000 2.341 45 G HA2 0.026 3.986 3.960 0.001 0.000 0.278 45 G HA3 0.026 3.986 3.960 0.001 0.000 0.278 45 G C 0.298 175.162 174.900 -0.061 0.000 1.111 45 G CA -0.058 45.016 45.100 -0.043 0.000 0.982 45 G HN 0.725 nan 8.290 nan 0.000 0.502 46 G N -0.480 108.277 108.800 -0.073 0.000 2.746 46 G HA2 0.634 4.594 3.960 0.001 0.000 0.297 46 G HA3 0.634 4.594 3.960 0.001 0.000 0.297 46 G C -0.849 173.980 174.900 -0.118 0.000 1.426 46 G CA -0.800 44.236 45.100 -0.106 0.000 0.989 46 G HN 0.240 nan 8.290 nan 0.000 0.520 47 K N 1.395 121.672 120.400 -0.205 0.000 2.159 47 K HA 0.434 4.754 4.320 0.001 0.000 0.266 47 K C -2.558 174.063 176.600 0.036 0.000 0.975 47 K CA -1.975 54.243 56.287 -0.114 0.000 0.865 47 K CB 2.220 34.623 32.500 -0.162 0.000 1.087 47 K HN 0.171 nan 8.250 nan 0.000 0.446 48 P HA -0.023 nan 4.420 nan 0.000 0.263 48 P C -0.058 177.361 177.300 0.198 0.000 1.195 48 P CA 0.313 63.473 63.100 0.100 0.000 0.762 48 P CB 0.649 32.473 31.700 0.206 0.000 0.799 49 A N 4.589 127.417 122.820 0.014 0.000 2.167 49 A HA 0.199 4.519 4.320 0.001 0.000 0.214 49 A C 0.439 178.144 177.584 0.203 0.000 1.151 49 A CA 0.943 53.028 52.037 0.081 0.000 0.735 49 A CB -0.888 18.133 19.000 0.035 0.000 0.802 49 A HN 0.631 nan 8.150 nan 0.000 0.467 50 F N -5.797 114.274 119.950 0.201 0.000 2.769 50 F HA 0.583 5.110 4.527 0.001 0.000 0.313 50 F C -3.540 172.326 175.800 0.110 0.000 1.146 50 F CA -2.574 55.485 58.000 0.098 0.000 0.934 50 F CB 0.177 39.167 39.000 -0.017 0.000 1.283 50 F HN -0.301 nan 8.300 nan 0.000 0.443 51 P HA 0.056 nan 4.420 nan 0.000 0.266 51 P C -0.507 176.938 177.300 0.242 0.000 1.193 51 P CA -0.162 62.974 63.100 0.060 0.000 0.770 51 P CB 0.982 32.487 31.700 -0.324 0.000 0.836 52 V N 4.821 124.861 119.914 0.209 0.000 2.446 52 V HA 0.024 4.144 4.120 0.001 0.000 0.276 52 V C 0.139 176.348 176.094 0.192 0.000 1.030 52 V CA 0.090 62.507 62.300 0.195 0.000 1.033 52 V CB -0.965 30.947 31.823 0.148 0.000 0.993 52 V HN 0.449 nan 8.190 nan 0.000 0.477 53 N N 7.024 125.861 118.700 0.227 0.000 2.422 53 N HA 0.364 5.104 4.740 0.001 0.000 0.264 53 N C -0.926 174.672 175.510 0.147 0.000 1.063 53 N CA -0.384 52.774 53.050 0.181 0.000 0.959 53 N CB 1.127 39.714 38.487 0.166 0.000 1.087 53 N HN 0.561 nan 8.380 nan 0.000 0.483 54 L N 2.479 123.792 121.223 0.150 0.000 2.408 54 L HA 0.255 4.595 4.340 0.001 0.000 0.257 54 L C -0.419 176.464 176.870 0.021 0.000 1.053 54 L CA -0.553 54.328 54.840 0.068 0.000 0.922 54 L CB 0.850 42.933 42.059 0.040 0.000 1.261 54 L HN 0.425 nan 8.230 nan 0.000 0.458 55 S N 3.740 119.460 115.700 0.034 0.000 2.488 55 S HA 0.427 4.898 4.470 0.001 0.000 0.310 55 S C 0.078 174.667 174.600 -0.019 0.000 1.093 55 S CA -0.760 57.454 58.200 0.022 0.000 1.129 55 S CB 1.006 64.254 63.200 0.079 0.000 0.989 55 S HN 0.461 nan 8.310 nan 0.000 0.479 56 I N 0.979 121.502 120.570 -0.077 0.000 2.575 56 I HA 0.326 4.497 4.170 0.001 0.000 0.285 56 I C 0.613 176.729 176.117 -0.000 0.000 1.085 56 I CA 0.199 61.477 61.300 -0.037 0.000 1.403 56 I CB -0.481 37.478 38.000 -0.069 0.000 1.409 56 I HN 0.573 nan 8.210 nan 0.000 0.557 57 N N 4.494 123.226 118.700 0.054 0.000 1.613 57 N HA -0.354 4.386 4.740 0.001 0.000 0.146 57 N C 1.233 176.721 175.510 -0.036 0.000 0.527 57 N CA 2.497 55.565 53.050 0.031 0.000 1.174 57 N CB -0.912 37.604 38.487 0.048 0.000 1.340 57 N HN 0.882 nan 8.380 nan 0.000 0.437 58 E N 2.184 122.363 120.200 -0.035 0.000 2.418 58 E HA -0.030 4.320 4.350 0.001 0.000 0.197 58 E C 0.570 177.153 176.600 -0.028 0.000 1.026 58 E CA 0.470 56.845 56.400 -0.041 0.000 0.862 58 E CB -0.178 29.502 29.700 -0.033 0.000 0.799 58 E HN 0.638 nan 8.360 nan 0.000 0.518 59 I N 2.082 122.646 120.570 -0.011 0.000 2.421 59 I HA 0.025 4.195 4.170 0.001 0.000 0.291 59 I C 1.422 177.536 176.117 -0.005 0.000 1.089 59 I CA -0.148 61.154 61.300 0.004 0.000 1.354 59 I CB 1.319 39.343 38.000 0.039 0.000 1.413 59 I HN 0.079 nan 8.210 nan 0.000 0.513 60 A N 5.914 128.706 122.820 -0.048 0.000 1.855 60 A HA 0.329 4.649 4.320 0.001 0.000 0.215 60 A C 1.029 178.593 177.584 -0.033 0.000 1.191 60 A CA 1.559 53.554 52.037 -0.070 0.000 0.613 60 A CB -0.032 18.823 19.000 -0.241 0.000 0.829 60 A HN 0.831 nan 8.150 nan 0.000 0.442 61 A N -4.774 117.987 122.820 -0.098 0.000 2.522 61 A HA 0.561 4.882 4.320 0.001 0.000 0.291 61 A C 0.057 177.627 177.584 -0.024 0.000 1.039 61 A CA 0.224 52.222 52.037 -0.065 0.000 0.643 61 A CB -0.297 18.602 19.000 -0.168 0.000 1.310 61 A HN 0.866 nan 8.150 nan 0.000 0.436 62 H N -2.417 116.620 119.070 -0.056 0.000 3.046 62 H HA -0.169 4.387 4.556 0.001 0.000 0.249 62 H C -1.049 174.238 175.328 -0.068 0.000 1.247 62 H CA 0.944 56.927 56.048 -0.108 0.000 1.100 62 H CB -1.316 28.354 29.762 -0.153 0.000 1.245 62 H HN 0.778 nan 8.280 nan 0.000 0.343 63 Y N 1.262 121.582 120.300 0.035 0.000 2.331 63 Y HA 0.486 5.037 4.550 0.000 0.000 0.338 63 Y C -0.217 175.693 175.900 0.018 0.000 0.992 63 Y CA -0.181 57.930 58.100 0.019 0.000 1.121 63 Y CB 1.834 40.314 38.460 0.032 0.000 1.184 63 Y HN 0.123 nan 8.280 nan 0.000 0.469 64 T N 9.391 123.931 114.554 -0.024 0.000 2.949 64 T HA 0.387 4.737 4.350 0.001 0.000 0.300 64 T C -2.885 171.881 174.700 0.110 0.000 0.988 64 T CA -1.875 60.288 62.100 0.103 0.000 0.993 64 T CB 0.912 69.739 68.868 -0.069 0.000 0.984 64 T HN 0.461 nan 8.240 nan 0.000 0.442 65 P HA 0.116 nan 4.420 nan 0.000 0.270 65 P C -1.283 176.176 177.300 0.265 0.000 1.221 65 P CA 0.088 63.407 63.100 0.365 0.000 0.788 65 P CB 0.269 32.107 31.700 0.230 0.000 0.904 66 Y N -2.659 117.726 120.300 0.141 0.000 2.524 66 Y HA 0.519 5.069 4.550 0.000 0.000 0.347 66 Y C -0.005 175.978 175.900 0.138 0.000 1.005 66 Y CA -1.857 56.330 58.100 0.145 0.000 1.025 66 Y CB 0.928 39.491 38.460 0.171 0.000 1.275 66 Y HN 0.003 nan 8.280 nan 0.000 0.460 67 K N 2.017 122.556 120.400 0.231 0.000 2.504 67 K HA 0.221 4.542 4.320 0.001 0.000 0.278 67 K C 0.863 177.551 176.600 0.147 0.000 1.025 67 K CA 1.267 57.635 56.287 0.135 0.000 1.093 67 K CB -0.006 32.575 32.500 0.135 0.000 0.873 67 K HN 1.262 nan 8.250 nan 0.000 0.483 68 G N 2.462 111.279 108.800 0.030 0.000 2.165 68 G HA2 -0.213 3.748 3.960 0.001 0.000 0.226 68 G HA3 -0.213 3.748 3.960 0.001 0.000 0.226 68 G C -0.489 174.337 174.900 -0.124 0.000 1.035 68 G CA 0.009 45.132 45.100 0.039 0.000 0.744 68 G HN 0.595 nan 8.290 nan 0.000 0.501 69 D N -0.180 120.004 120.400 -0.360 0.000 2.256 69 D HA 0.620 5.261 4.640 0.001 0.000 0.240 69 D C 1.715 177.885 176.300 -0.217 0.000 1.062 69 D CA 0.243 53.888 54.000 -0.593 0.000 0.832 69 D CB 1.167 41.438 40.800 -0.881 0.000 1.135 69 D HN 0.138 nan 8.370 nan 0.000 0.484 70 T N -1.062 113.420 114.554 -0.120 0.000 3.051 70 T HA 0.020 4.371 4.350 0.001 0.000 0.255 70 T C 0.865 175.537 174.700 -0.046 0.000 1.085 70 T CA -0.029 62.040 62.100 -0.052 0.000 1.109 70 T CB -0.632 68.229 68.868 -0.012 0.000 0.921 70 T HN 0.469 nan 8.240 nan 0.000 0.488 71 T N 3.104 117.626 114.554 -0.053 0.000 2.800 71 T HA 0.349 4.700 4.350 0.001 0.000 0.283 71 T C 0.138 174.797 174.700 -0.068 0.000 0.999 71 T CA -0.513 61.549 62.100 -0.064 0.000 1.176 71 T CB -0.204 68.598 68.868 -0.110 0.000 0.973 71 T HN 0.561 nan 8.240 nan 0.000 0.519 72 V N 1.759 121.641 119.914 -0.054 0.000 2.735 72 V HA 0.633 4.754 4.120 0.001 0.000 0.310 72 V C 0.124 176.190 176.094 -0.046 0.000 1.061 72 V CA -1.627 60.646 62.300 -0.045 0.000 0.913 72 V CB 1.405 33.210 31.823 -0.030 0.000 1.005 72 V HN 0.882 nan 8.190 nan 0.000 0.428 73 L N 2.202 123.398 121.223 -0.045 0.000 2.479 73 L HA 0.422 4.763 4.340 0.001 0.000 0.270 73 L C 0.418 177.267 176.870 -0.034 0.000 1.236 73 L CA 0.195 55.008 54.840 -0.044 0.000 0.823 73 L CB 0.104 42.138 42.059 -0.042 0.000 1.098 73 L HN 0.737 nan 8.230 nan 0.000 0.500 74 K N 0.229 120.608 120.400 -0.034 0.000 2.480 74 K HA 0.265 4.586 4.320 0.001 0.000 0.258 74 K C -1.049 175.529 176.600 -0.038 0.000 0.990 74 K CA -0.898 55.372 56.287 -0.028 0.000 0.857 74 K CB 2.106 34.594 32.500 -0.019 0.000 1.384 74 K HN 0.474 nan 8.250 nan 0.000 0.446 75 E N 0.457 120.636 120.200 -0.034 0.000 2.265 75 E HA 0.123 4.473 4.350 0.001 0.000 0.272 75 E C 0.300 176.868 176.600 -0.054 0.000 1.067 75 E CA 0.765 57.138 56.400 -0.045 0.000 0.900 75 E CB 0.016 29.697 29.700 -0.032 0.000 1.017 75 E HN 0.783 nan 8.360 nan 0.000 0.431 76 G N 4.223 112.964 108.800 -0.098 0.000 2.201 76 G HA2 -0.191 3.769 3.960 0.001 0.000 0.212 76 G HA3 -0.191 3.769 3.960 0.001 0.000 0.212 76 G C -0.194 174.609 174.900 -0.161 0.000 0.994 76 G CA -0.113 44.909 45.100 -0.130 0.000 0.644 76 G HN 0.612 nan 8.290 nan 0.000 0.508 77 D N -0.015 120.322 120.400 -0.105 0.000 2.372 77 D HA 0.459 5.099 4.640 0.001 0.000 0.243 77 D C -0.188 176.045 176.300 -0.111 0.000 1.121 77 D CA 0.290 54.273 54.000 -0.028 0.000 0.898 77 D CB 0.330 41.117 40.800 -0.022 0.000 1.202 77 D HN 0.208 nan 8.370 nan 0.000 0.428 78 Y N 1.664 121.940 120.300 -0.041 0.000 2.700 78 Y HA 0.250 4.800 4.550 0.001 0.000 0.333 78 Y C 0.142 176.004 175.900 -0.063 0.000 1.036 78 Y CA -0.851 57.220 58.100 -0.049 0.000 1.287 78 Y CB 0.454 38.885 38.460 -0.049 0.000 1.132 78 Y HN 0.179 nan 8.280 nan 0.000 0.510 79 L N 4.184 125.416 121.223 0.016 0.000 2.349 79 L HA 0.358 4.698 4.340 0.001 0.000 0.275 79 L C -0.531 176.318 176.870 -0.034 0.000 1.115 79 L CA -0.306 54.525 54.840 -0.014 0.000 0.820 79 L CB 0.508 42.544 42.059 -0.038 0.000 1.135 79 L HN 0.378 nan 8.230 nan 0.000 0.445 80 K N 6.714 127.093 120.400 -0.035 0.000 2.464 80 K HA 0.445 4.766 4.320 0.001 0.000 0.252 80 K C -1.124 175.451 176.600 -0.042 0.000 1.000 80 K CA -0.260 55.980 56.287 -0.078 0.000 0.951 80 K CB 0.872 33.345 32.500 -0.044 0.000 1.183 80 K HN 0.534 nan 8.250 nan 0.000 0.445 81 I N 2.021 122.555 120.570 -0.060 0.000 2.325 81 I HA 0.104 4.275 4.170 0.001 0.000 0.291 81 I C -0.032 176.095 176.117 0.016 0.000 1.019 81 I CA -0.227 61.071 61.300 -0.004 0.000 1.302 81 I CB 0.711 38.706 38.000 -0.009 0.000 1.401 81 I HN 0.432 nan 8.210 nan 0.000 0.485 82 D N 7.138 127.598 120.400 0.101 0.000 2.453 82 D HA 0.337 4.978 4.640 0.001 0.000 0.238 82 D C -0.929 175.558 176.300 0.312 0.000 1.088 82 D CA -0.254 53.857 54.000 0.185 0.000 0.854 82 D CB 1.772 42.688 40.800 0.193 0.000 1.076 82 D HN 0.108 nan 8.370 nan 0.000 0.533 83 V N 2.194 122.230 119.914 0.202 0.000 2.612 83 V HA 0.868 4.988 4.120 0.001 0.000 0.301 83 V C 0.849 176.894 176.094 -0.081 0.000 1.046 83 V CA -0.582 61.752 62.300 0.055 0.000 0.946 83 V CB 1.885 33.723 31.823 0.025 0.000 1.003 83 V HN 0.637 nan 8.190 nan 0.000 0.459 84 G N 1.946 110.410 108.800 -0.560 0.000 2.682 84 G HA2 0.711 4.672 3.960 0.001 0.000 0.300 84 G HA3 0.711 4.672 3.960 0.001 0.000 0.300 84 G C -1.350 173.309 174.900 -0.401 0.000 1.391 84 G CA -0.295 44.389 45.100 -0.693 0.000 0.990 84 G HN 1.162 nan 8.290 nan 0.000 0.501 85 V N 0.228 120.057 119.914 -0.141 0.000 3.147 85 V HA 0.928 5.048 4.120 0.001 0.000 0.306 85 V C -1.212 174.929 176.094 0.078 0.000 1.209 85 V CA -0.970 61.311 62.300 -0.032 0.000 1.023 85 V CB 2.059 33.863 31.823 -0.033 0.000 1.059 85 V HN 1.342 nan 8.190 nan 0.000 0.435 86 H N 3.456 122.504 119.070 -0.037 0.000 2.961 86 H HA 0.695 5.251 4.556 0.001 0.000 0.371 86 H C -2.201 173.125 175.328 -0.005 0.000 1.190 86 H CA -1.256 54.774 56.048 -0.029 0.000 1.138 86 H CB 2.193 31.892 29.762 -0.104 0.000 1.816 86 H HN 0.677 nan 8.280 nan 0.000 0.551 87 I N 2.997 123.576 120.570 0.016 0.000 2.411 87 I HA 0.127 4.297 4.170 0.001 0.000 0.284 87 I C 0.039 176.259 176.117 0.171 0.000 1.012 87 I CA -0.093 61.198 61.300 -0.015 0.000 1.119 87 I CB 0.774 38.796 38.000 0.037 0.000 1.261 87 I HN 0.819 nan 8.210 nan 0.000 0.448 88 D N 5.178 125.643 120.400 0.109 0.000 3.059 88 D HA -0.209 4.432 4.640 0.001 0.000 0.213 88 D C 1.238 177.698 176.300 0.266 0.000 1.144 88 D CA 2.062 56.217 54.000 0.257 0.000 0.975 88 D CB -0.663 40.325 40.800 0.314 0.000 1.125 88 D HN 1.098 nan 8.370 nan 0.000 0.412 89 G N -1.888 107.016 108.800 0.172 0.000 2.336 89 G HA2 -0.208 3.752 3.960 0.001 0.000 0.194 89 G HA3 -0.208 3.752 3.960 0.001 0.000 0.194 89 G C 0.160 174.744 174.900 -0.526 0.000 0.999 89 G CA -0.223 44.406 45.100 -0.785 0.000 0.669 89 G HN 0.284 nan 8.290 nan 0.000 0.482 90 F N 3.327 123.253 119.950 -0.039 0.000 2.444 90 F HA 0.523 5.050 4.527 0.001 0.000 0.360 90 F C 1.126 176.941 175.800 0.025 0.000 1.106 90 F CA -0.823 57.169 58.000 -0.014 0.000 1.170 90 F CB 0.579 39.583 39.000 0.006 0.000 1.113 90 F HN -0.074 nan 8.300 nan 0.000 0.521 91 I N 2.643 123.280 120.570 0.112 0.000 2.886 91 I HA 0.607 4.777 4.170 0.001 0.000 0.299 91 I C 0.206 176.391 176.117 0.113 0.000 1.044 91 I CA -0.859 60.503 61.300 0.104 0.000 1.310 91 I CB 0.918 38.955 38.000 0.061 0.000 1.441 91 I HN 0.580 nan 8.210 nan 0.000 0.578 92 A N 2.847 125.730 122.820 0.104 0.000 2.456 92 A HA 0.516 4.836 4.320 0.001 0.000 0.288 92 A C -1.413 176.246 177.584 0.125 0.000 1.042 92 A CA -0.531 51.564 52.037 0.097 0.000 0.738 92 A CB 1.303 20.349 19.000 0.076 0.000 1.266 92 A HN 0.671 nan 8.150 nan 0.000 0.407 93 D N 1.540 122.041 120.400 0.167 0.000 2.593 93 D HA 0.716 5.356 4.640 0.001 0.000 0.251 93 D C -0.640 175.791 176.300 0.218 0.000 1.140 93 D CA 0.308 54.466 54.000 0.264 0.000 0.855 93 D CB 1.617 42.621 40.800 0.341 0.000 1.267 93 D HN 0.336 nan 8.370 nan 0.000 0.532 94 T N 1.555 116.231 114.554 0.204 0.000 2.903 94 T HA 0.881 5.232 4.350 0.001 0.000 0.299 94 T C -1.126 173.632 174.700 0.095 0.000 1.093 94 T CA -0.571 61.616 62.100 0.145 0.000 1.002 94 T CB 1.673 70.635 68.868 0.156 0.000 1.127 94 T HN 0.513 nan 8.240 nan 0.000 0.488 95 A N 1.342 124.155 122.820 -0.010 0.000 2.587 95 A HA 0.950 5.270 4.320 0.001 0.000 0.293 95 A C -1.130 176.317 177.584 -0.228 0.000 1.087 95 A CA -0.786 51.203 52.037 -0.080 0.000 0.692 95 A CB 1.643 20.587 19.000 -0.093 0.000 1.291 95 A HN 1.481 nan 8.150 nan 0.000 0.407 96 V N -1.058 118.659 119.914 -0.328 0.000 3.048 96 V HA 0.863 4.983 4.120 0.001 0.000 0.303 96 V C -0.651 175.048 176.094 -0.659 0.000 1.214 96 V CA -0.266 61.671 62.300 -0.604 0.000 0.984 96 V CB 1.477 33.200 31.823 -0.167 0.000 1.054 96 V HN 1.027 nan 8.190 nan 0.000 0.430 97 T N 3.061 116.980 114.554 -1.058 0.000 2.928 97 T HA 0.774 5.124 4.350 0.001 0.000 0.284 97 T C -0.725 173.883 174.700 -0.152 0.000 1.008 97 T CA -0.410 61.412 62.100 -0.463 0.000 1.057 97 T CB 1.547 70.201 68.868 -0.358 0.000 1.018 97 T HN 0.969 nan 8.240 nan 0.000 0.493 98 V N 2.709 122.577 119.914 -0.076 0.000 2.610 98 V HA 0.386 4.506 4.120 0.001 0.000 0.298 98 V C -0.196 175.834 176.094 -0.108 0.000 1.067 98 V CA -0.839 61.430 62.300 -0.051 0.000 0.894 98 V CB 1.822 33.617 31.823 -0.048 0.000 1.015 98 V HN 0.722 nan 8.190 nan 0.000 0.432 99 R N 3.950 124.348 120.500 -0.170 0.000 2.248 99 R HA 0.407 4.747 4.340 0.001 0.000 0.337 99 R C -0.429 175.746 176.300 -0.208 0.000 1.106 99 R CA -0.339 55.544 56.100 -0.362 0.000 0.959 99 R CB 0.822 30.852 30.300 -0.450 0.000 1.075 99 R HN 0.587 nan 8.270 nan 0.000 0.480 100 V N 4.815 124.628 119.914 -0.169 0.000 2.611 100 V HA -0.076 4.044 4.120 0.001 0.000 0.296 100 V C 1.404 177.444 176.094 -0.090 0.000 1.006 100 V CA 1.825 64.063 62.300 -0.103 0.000 1.194 100 V CB 0.456 32.231 31.823 -0.080 0.000 0.871 100 V HN 1.156 nan 8.190 nan 0.000 0.470 101 G N 4.370 113.131 108.800 -0.065 0.000 2.160 101 G HA2 -0.271 3.690 3.960 0.001 0.000 0.251 101 G HA3 -0.271 3.690 3.960 0.001 0.000 0.251 101 G C -0.220 174.648 174.900 -0.055 0.000 1.008 101 G CA 0.653 45.723 45.100 -0.050 0.000 0.724 101 G HN 0.608 nan 8.290 nan 0.000 0.514 102 M N -1.591 117.968 119.600 -0.069 0.000 2.683 102 M HA 0.554 5.034 4.480 0.001 0.000 0.274 102 M C -0.516 175.752 176.300 -0.054 0.000 1.272 102 M CA -1.035 54.226 55.300 -0.064 0.000 0.833 102 M CB 1.486 34.032 32.600 -0.090 0.000 1.708 102 M HN 0.001 nan 8.290 nan 0.000 0.463 103 E N 1.461 121.638 120.200 -0.037 0.000 2.345 103 E HA 0.170 4.520 4.350 0.001 0.000 0.259 103 E C -0.686 175.902 176.600 -0.019 0.000 1.117 103 E CA -0.273 56.115 56.400 -0.019 0.000 0.913 103 E CB 0.548 30.244 29.700 -0.008 0.000 1.057 103 E HN 0.456 nan 8.360 nan 0.000 0.432 104 E N 1.418 121.620 120.200 0.004 0.000 2.404 104 E HA 0.052 4.402 4.350 0.001 0.000 0.261 104 E C -0.395 176.226 176.600 0.035 0.000 1.074 104 E CA -0.396 56.019 56.400 0.025 0.000 0.917 104 E CB 0.537 30.264 29.700 0.044 0.000 0.965 104 E HN 0.479 nan 8.360 nan 0.000 0.433 105 D N 1.524 121.965 120.400 0.068 0.000 2.467 105 D HA 0.033 4.673 4.640 0.001 0.000 0.245 105 D C 0.609 176.981 176.300 0.119 0.000 1.038 105 D CA -0.648 53.411 54.000 0.097 0.000 1.038 105 D CB 1.433 42.311 40.800 0.131 0.000 1.278 105 D HN 0.507 nan 8.370 nan 0.000 0.564 106 E N 0.114 120.409 120.200 0.157 0.000 2.136 106 E HA -0.228 4.122 4.350 0.001 0.000 0.208 106 E C 1.829 178.561 176.600 0.220 0.000 1.035 106 E CA 1.413 57.954 56.400 0.235 0.000 0.838 106 E CB -0.440 29.463 29.700 0.338 0.000 0.748 106 E HN 0.542 nan 8.360 nan 0.000 0.459 107 L N -0.525 120.694 121.223 -0.006 0.000 1.976 107 L HA -0.240 4.100 4.340 0.001 0.000 0.209 107 L C 2.423 179.168 176.870 -0.208 0.000 1.071 107 L CA 2.057 56.543 54.840 -0.591 0.000 0.746 107 L CB -0.340 41.350 42.059 -0.615 0.000 0.890 107 L HN 0.345 nan 8.230 nan 0.000 0.432 108 M N -0.444 119.172 119.600 0.026 0.000 2.108 108 M HA -0.328 4.152 4.480 0.001 0.000 0.257 108 M C 2.034 178.370 176.300 0.061 0.000 1.071 108 M CA 2.186 57.596 55.300 0.183 0.000 1.093 108 M CB -0.584 32.170 32.600 0.256 0.000 1.345 108 M HN 0.345 nan 8.290 nan 0.000 0.403 109 E N 0.596 120.801 120.200 0.009 0.000 2.021 109 E HA -0.249 4.102 4.350 0.001 0.000 0.200 109 E C 1.998 178.573 176.600 -0.041 0.000 1.015 109 E CA 1.695 58.070 56.400 -0.042 0.000 0.824 109 E CB -0.121 29.595 29.700 0.027 0.000 0.762 109 E HN 0.458 nan 8.360 nan 0.000 0.454 110 A N 1.379 124.228 122.820 0.049 0.000 1.881 110 A HA -0.314 4.006 4.320 0.001 0.000 0.219 110 A C 2.498 180.098 177.584 0.026 0.000 1.215 110 A CA 3.044 55.135 52.037 0.091 0.000 0.648 110 A CB -1.446 17.696 19.000 0.238 0.000 0.832 110 A HN 0.521 nan 8.150 nan 0.000 0.455 111 A N -0.461 122.370 122.820 0.019 0.000 1.859 111 A HA -0.252 4.068 4.320 0.001 0.000 0.217 111 A C 2.156 179.742 177.584 0.002 0.000 1.198 111 A CA 2.588 54.668 52.037 0.072 0.000 0.629 111 A CB -0.646 18.480 19.000 0.209 0.000 0.830 111 A HN 0.646 nan 8.150 nan 0.000 0.446 112 K N -0.616 119.624 120.400 -0.268 0.000 2.009 112 K HA -0.252 4.068 4.320 0.001 0.000 0.210 112 K C 2.049 178.489 176.600 -0.267 0.000 1.049 112 K CA 2.010 57.919 56.287 -0.630 0.000 0.929 112 K CB -0.233 31.550 32.500 -1.196 0.000 0.714 112 K HN 0.372 nan 8.250 nan 0.000 0.440 113 E N 0.114 120.205 120.200 -0.182 0.000 2.118 113 E HA -0.155 4.195 4.350 0.001 0.000 0.195 113 E C 1.655 178.231 176.600 -0.040 0.000 0.992 113 E CA 1.502 57.850 56.400 -0.088 0.000 0.804 113 E CB -0.263 29.408 29.700 -0.048 0.000 0.741 113 E HN 0.458 nan 8.360 nan 0.000 0.458 114 A N 0.310 123.118 122.820 -0.021 0.000 1.902 114 A HA -0.145 4.176 4.320 0.001 0.000 0.217 114 A C 2.110 179.702 177.584 0.013 0.000 1.181 114 A CA 1.434 53.478 52.037 0.012 0.000 0.623 114 A CB -0.758 18.262 19.000 0.034 0.000 0.818 114 A HN 0.379 nan 8.150 nan 0.000 0.443 115 L N 0.791 122.014 121.223 0.000 0.000 1.989 115 L HA -0.216 4.125 4.340 0.001 0.000 0.211 115 L C 1.877 178.769 176.870 0.037 0.000 1.071 115 L CA 2.429 57.284 54.840 0.025 0.000 0.749 115 L CB -1.175 40.895 42.059 0.018 0.000 0.890 115 L HN 0.366 nan 8.230 nan 0.000 0.431 116 N N 0.552 119.259 118.700 0.013 0.000 2.013 116 N HA -0.200 4.541 4.740 0.001 0.000 0.195 116 N C 1.885 177.407 175.510 0.020 0.000 1.051 116 N CA 1.995 55.058 53.050 0.022 0.000 0.851 116 N CB -0.905 37.580 38.487 -0.003 0.000 1.044 116 N HN 0.518 nan 8.380 nan 0.000 0.422 117 A N 1.243 124.069 122.820 0.010 0.000 1.929 117 A HA -0.232 4.089 4.320 0.001 0.000 0.221 117 A C 2.398 179.992 177.584 0.016 0.000 1.211 117 A CA 2.835 54.879 52.037 0.011 0.000 0.657 117 A CB -1.190 17.816 19.000 0.011 0.000 0.827 117 A HN 0.421 nan 8.150 nan 0.000 0.462 118 A N -0.143 122.691 122.820 0.023 0.000 1.849 118 A HA -0.165 4.156 4.320 0.001 0.000 0.217 118 A C 2.127 179.722 177.584 0.019 0.000 1.202 118 A CA 1.746 53.797 52.037 0.024 0.000 0.629 118 A CB -0.849 18.172 19.000 0.034 0.000 0.834 118 A HN 0.554 nan 8.150 nan 0.000 0.447 119 I N 0.088 120.676 120.570 0.030 0.000 2.091 119 I HA -0.362 3.809 4.170 0.001 0.000 0.240 119 I C 2.735 178.861 176.117 0.014 0.000 1.046 119 I CA 1.872 63.190 61.300 0.029 0.000 1.306 119 I CB -0.599 37.426 38.000 0.042 0.000 1.018 119 I HN 0.297 nan 8.210 nan 0.000 0.404 120 S N 0.236 115.944 115.700 0.013 0.000 2.400 120 S HA -0.215 4.256 4.470 0.001 0.000 0.234 120 S C 1.897 176.498 174.600 0.003 0.000 1.049 120 S CA 1.887 60.091 58.200 0.006 0.000 1.039 120 S CB -0.590 62.612 63.200 0.004 0.000 0.856 120 S HN 0.584 nan 8.310 nan 0.000 0.465 121 V N -0.691 119.225 119.914 0.003 0.000 3.506 121 V HA 0.538 4.659 4.120 0.001 0.000 0.263 121 V C 0.743 176.834 176.094 -0.005 0.000 1.203 121 V CA 0.197 62.496 62.300 -0.001 0.000 1.133 121 V CB -0.970 30.853 31.823 0.001 0.000 0.802 121 V HN 0.371 nan 8.190 nan 0.000 0.459 122 A N 1.835 124.651 122.820 -0.007 0.000 2.548 122 A HA 0.565 4.885 4.320 0.001 0.000 0.247 122 A C 0.415 177.995 177.584 -0.007 0.000 1.067 122 A CA 0.492 52.519 52.037 -0.017 0.000 0.757 122 A CB -0.140 18.851 19.000 -0.015 0.000 0.996 122 A HN 0.889 nan 8.150 nan 0.000 0.504 123 R N 1.450 121.945 120.500 -0.009 0.000 2.825 123 R HA 0.496 4.837 4.340 0.001 0.000 0.274 123 R C -0.648 175.654 176.300 0.004 0.000 1.026 123 R CA -0.194 55.907 56.100 0.003 0.000 0.867 123 R CB 0.425 30.726 30.300 0.002 0.000 1.268 123 R HN 1.331 nan 8.270 nan 0.000 0.491 124 A N 0.837 123.667 122.820 0.015 0.000 2.483 124 A HA 0.446 4.767 4.320 0.001 0.000 0.238 124 A C 1.252 178.837 177.584 0.003 0.000 1.070 124 A CA 1.126 53.173 52.037 0.017 0.000 0.770 124 A CB -0.255 18.759 19.000 0.024 0.000 1.008 124 A HN 1.704 nan 8.150 nan 0.000 0.497 125 G N 0.298 109.094 108.800 -0.008 0.000 2.176 125 G HA2 -0.156 3.805 3.960 0.001 0.000 0.253 125 G HA3 -0.156 3.805 3.960 0.001 0.000 0.253 125 G C 0.169 175.061 174.900 -0.012 0.000 0.979 125 G CA 0.132 45.223 45.100 -0.015 0.000 0.641 125 G HN 1.411 nan 8.290 nan 0.000 0.530 126 V N 1.445 121.353 119.914 -0.009 0.000 2.406 126 V HA 0.355 4.475 4.120 0.001 0.000 0.272 126 V C 0.717 176.812 176.094 0.001 0.000 1.043 126 V CA -0.433 61.863 62.300 -0.006 0.000 0.915 126 V CB 1.545 33.360 31.823 -0.013 0.000 0.988 126 V HN 0.384 nan 8.190 nan 0.000 0.466 127 E N 4.157 124.365 120.200 0.014 0.000 2.290 127 E HA 0.133 4.484 4.350 0.001 0.000 0.277 127 E C 0.831 177.452 176.600 0.034 0.000 1.035 127 E CA -0.484 55.935 56.400 0.032 0.000 0.873 127 E CB 0.933 30.658 29.700 0.040 0.000 1.029 127 E HN 0.472 nan 8.360 nan 0.000 0.419 128 I N 4.378 124.974 120.570 0.042 0.000 2.181 128 I HA -0.413 3.757 4.170 0.001 0.000 0.247 128 I C 2.203 178.329 176.117 0.015 0.000 1.081 128 I CA 1.854 63.155 61.300 0.001 0.000 1.340 128 I CB -1.127 36.873 38.000 -0.000 0.000 1.036 128 I HN 0.644 nan 8.210 nan 0.000 0.417 129 K N 0.541 120.954 120.400 0.021 0.000 2.189 129 K HA -0.241 4.080 4.320 0.001 0.000 0.207 129 K C 1.638 178.343 176.600 0.175 0.000 1.046 129 K CA 1.501 57.815 56.287 0.045 0.000 0.928 129 K CB -0.391 32.100 32.500 -0.016 0.000 0.720 129 K HN 0.329 nan 8.250 nan 0.000 0.458 130 E N 1.628 121.899 120.200 0.117 0.000 2.031 130 E HA -0.098 4.252 4.350 0.001 0.000 0.193 130 E C 2.263 178.902 176.600 0.065 0.000 0.994 130 E CA 1.033 57.486 56.400 0.090 0.000 0.800 130 E CB -0.392 29.335 29.700 0.044 0.000 0.752 130 E HN 0.362 nan 8.360 nan 0.000 0.447 131 L N 0.422 121.665 121.223 0.034 0.000 2.021 131 L HA -0.206 4.135 4.340 0.001 0.000 0.215 131 L C 2.469 179.368 176.870 0.049 0.000 1.074 131 L CA 1.738 56.590 54.840 0.021 0.000 0.760 131 L CB -1.393 40.657 42.059 -0.015 0.000 0.889 131 L HN 0.217 nan 8.230 nan 0.000 0.433 132 G N 0.174 109.014 108.800 0.067 0.000 2.587 132 G HA2 -0.344 3.616 3.960 0.001 0.000 0.217 132 G HA3 -0.344 3.616 3.960 0.001 0.000 0.217 132 G C 1.618 176.588 174.900 0.117 0.000 1.240 132 G CA 1.062 46.215 45.100 0.089 0.000 0.794 132 G HN 0.306 nan 8.290 nan 0.000 0.580 133 K N 0.548 121.054 120.400 0.176 0.000 2.127 133 K HA -0.226 4.094 4.320 0.001 0.000 0.212 133 K C 2.702 179.335 176.600 0.054 0.000 1.050 133 K CA 1.724 58.081 56.287 0.116 0.000 0.929 133 K CB -0.379 32.143 32.500 0.036 0.000 0.715 133 K HN 0.281 nan 8.250 nan 0.000 0.457 134 A N 1.370 124.218 122.820 0.047 0.000 1.835 134 A HA -0.148 4.173 4.320 0.001 0.000 0.215 134 A C 2.098 179.706 177.584 0.040 0.000 1.199 134 A CA 1.744 53.799 52.037 0.031 0.000 0.615 134 A CB -0.736 18.279 19.000 0.026 0.000 0.838 134 A HN 0.361 nan 8.150 nan 0.000 0.444 135 I N -0.338 120.262 120.570 0.050 0.000 2.236 135 I HA -0.343 3.827 4.170 0.001 0.000 0.249 135 I C 2.583 178.739 176.117 0.065 0.000 1.102 135 I CA 2.094 63.428 61.300 0.056 0.000 1.365 135 I CB -0.461 37.579 38.000 0.066 0.000 1.051 135 I HN 0.613 nan 8.210 nan 0.000 0.420 136 E N 1.265 121.507 120.200 0.070 0.000 2.006 136 E HA -0.216 4.135 4.350 0.001 0.000 0.192 136 E C 2.003 178.637 176.600 0.057 0.000 0.993 136 E CA 1.137 57.580 56.400 0.072 0.000 0.808 136 E CB 0.023 29.773 29.700 0.084 0.000 0.764 136 E HN 0.388 nan 8.360 nan 0.000 0.449 137 N N 0.752 119.475 118.700 0.039 0.000 2.132 137 N HA -0.216 4.525 4.740 0.001 0.000 0.191 137 N C 1.700 177.227 175.510 0.028 0.000 1.015 137 N CA 1.298 54.361 53.050 0.022 0.000 0.864 137 N CB -0.281 38.207 38.487 0.002 0.000 1.006 137 N HN 0.199 nan 8.380 nan 0.000 0.430 138 E N 0.305 120.527 120.200 0.036 0.000 2.274 138 E HA 0.100 4.450 4.350 0.001 0.000 0.194 138 E C 1.843 178.486 176.600 0.072 0.000 0.996 138 E CA 0.371 56.795 56.400 0.041 0.000 0.840 138 E CB 0.079 29.798 29.700 0.031 0.000 0.772 138 E HN 0.416 nan 8.360 nan 0.000 0.491 139 I N -0.797 119.827 120.570 0.090 0.000 2.729 139 I HA -0.027 4.143 4.170 0.001 0.000 0.256 139 I C 2.184 178.383 176.117 0.136 0.000 1.115 139 I CA 0.157 61.547 61.300 0.150 0.000 1.446 139 I CB -0.137 37.952 38.000 0.148 0.000 1.176 139 I HN -0.054 nan 8.210 nan 0.000 0.446 140 R N 1.867 122.416 120.500 0.082 0.000 2.096 140 R HA -0.190 4.150 4.340 0.001 0.000 0.235 140 R C 2.295 178.597 176.300 0.003 0.000 1.127 140 R CA 1.690 57.817 56.100 0.045 0.000 0.968 140 R CB -0.387 29.934 30.300 0.035 0.000 0.861 140 R HN 0.443 nan 8.270 nan 0.000 0.440 141 K N 0.629 121.033 120.400 0.007 0.000 2.103 141 K HA -0.157 4.164 4.320 0.001 0.000 0.207 141 K C 1.726 178.295 176.600 -0.051 0.000 1.048 141 K CA 1.487 57.764 56.287 -0.018 0.000 0.930 141 K CB -0.136 32.361 32.500 -0.006 0.000 0.716 141 K HN -0.075 nan 8.250 nan 0.000 0.444 142 R N 0.087 120.566 120.500 -0.036 0.000 2.328 142 R HA 0.096 4.436 4.340 0.001 0.000 0.200 142 R C 0.533 176.548 176.300 -0.475 0.000 0.983 142 R CA 0.765 56.785 56.100 -0.133 0.000 1.062 142 R CB 0.081 30.426 30.300 0.075 0.000 0.956 142 R HN 0.642 nan 8.270 nan 0.000 0.479 143 G N -0.572 108.033 108.800 -0.325 0.000 2.160 143 G HA2 -0.295 3.665 3.960 0.001 0.000 0.244 143 G HA3 -0.295 3.665 3.960 0.001 0.000 0.244 143 G C -0.030 174.601 174.900 -0.448 0.000 1.022 143 G CA -0.113 44.755 45.100 -0.386 0.000 0.741 143 G HN 0.285 nan 8.290 nan 0.000 0.508 144 F N -0.742 119.214 119.950 0.011 0.000 2.613 144 F HA 0.720 5.247 4.527 0.001 0.000 0.342 144 F C 0.723 176.532 175.800 0.015 0.000 1.066 144 F CA -1.201 56.806 58.000 0.011 0.000 1.002 144 F CB 1.565 40.575 39.000 0.016 0.000 1.319 144 F HN -0.172 nan 8.300 nan 0.000 0.495 145 K N 2.718 123.269 120.400 0.251 0.000 2.307 145 K HA 0.354 4.675 4.320 0.001 0.000 0.263 145 K C -2.616 174.054 176.600 0.118 0.000 0.973 145 K CA -1.962 54.407 56.287 0.138 0.000 0.846 145 K CB 1.617 34.173 32.500 0.094 0.000 1.100 145 K HN 0.131 nan 8.250 nan 0.000 0.438 146 P HA 0.097 nan 4.420 nan 0.000 0.274 146 P C -0.463 176.889 177.300 0.087 0.000 1.246 146 P CA -0.173 62.990 63.100 0.106 0.000 0.795 146 P CB 0.905 32.666 31.700 0.101 0.000 1.006 147 I N 1.983 122.614 120.570 0.101 0.000 2.291 147 I HA 0.007 4.177 4.170 0.001 0.000 0.290 147 I C 1.917 178.048 176.117 0.023 0.000 1.050 147 I CA -0.557 60.770 61.300 0.045 0.000 1.245 147 I CB 1.279 39.292 38.000 0.022 0.000 1.405 147 I HN 0.154 nan 8.210 nan 0.000 0.478 148 V N 3.429 123.349 119.914 0.011 0.000 2.324 148 V HA -0.283 3.838 4.120 0.001 0.000 0.250 148 V C 1.730 177.817 176.094 -0.012 0.000 1.060 148 V CA 2.218 64.523 62.300 0.008 0.000 1.042 148 V CB -1.032 30.796 31.823 0.009 0.000 0.650 148 V HN 0.932 nan 8.190 nan 0.000 0.450 149 N N 0.122 118.793 118.700 -0.047 0.000 2.412 149 N HA 0.144 4.884 4.740 0.001 0.000 0.184 149 N C 0.330 175.779 175.510 -0.101 0.000 1.101 149 N CA 0.305 53.318 53.050 -0.062 0.000 0.881 149 N CB -0.382 38.065 38.487 -0.067 0.000 0.969 149 N HN 0.555 nan 8.380 nan 0.000 0.459 150 L N 0.986 122.114 121.223 -0.157 0.000 2.309 150 L HA 0.491 4.831 4.340 0.001 0.000 0.282 150 L C -0.143 176.698 176.870 -0.048 0.000 1.036 150 L CA -0.592 54.097 54.840 -0.251 0.000 0.806 150 L CB 1.389 43.036 42.059 -0.687 0.000 1.220 150 L HN 0.228 nan 8.230 nan 0.000 0.429 151 S N 0.976 116.692 115.700 0.027 0.000 2.638 151 S HA 0.693 5.164 4.470 0.001 0.000 0.274 151 S C -0.179 174.529 174.600 0.180 0.000 1.157 151 S CA -0.622 57.656 58.200 0.129 0.000 0.826 151 S CB 1.333 64.596 63.200 0.104 0.000 1.139 151 S HN 0.671 nan 8.310 nan 0.000 0.474 152 G N -0.132 108.790 108.800 0.203 0.000 2.631 152 G HA2 0.550 4.510 3.960 0.001 0.000 0.271 152 G HA3 0.550 4.510 3.960 0.001 0.000 0.271 152 G C -0.393 174.666 174.900 0.264 0.000 1.302 152 G CA -0.230 45.030 45.100 0.266 0.000 1.002 152 G HN 1.348 nan 8.290 nan 0.000 0.519 153 H N -3.280 115.761 119.070 -0.049 0.000 3.094 153 H HA 0.502 5.059 4.556 0.001 0.000 0.346 153 H C -0.779 174.381 175.328 -0.280 0.000 1.238 153 H CA -1.081 54.783 56.048 -0.307 0.000 1.209 153 H CB 1.472 30.755 29.762 -0.799 0.000 1.911 153 H HN 0.531 nan 8.280 nan 0.000 0.540 154 K N 3.024 123.134 120.400 -0.484 0.000 2.339 154 K HA 0.283 4.603 4.320 0.001 0.000 0.286 154 K C -0.701 175.528 176.600 -0.619 0.000 1.050 154 K CA -0.345 55.294 56.287 -1.080 0.000 0.956 154 K CB 0.500 32.420 32.500 -0.967 0.000 0.990 154 K HN 0.519 nan 8.250 nan 0.000 0.475 155 I N 3.500 123.720 120.570 -0.584 0.000 2.498 155 I HA 0.244 4.414 4.170 0.001 0.000 0.301 155 I C 0.446 176.436 176.117 -0.212 0.000 0.984 155 I CA -0.488 60.631 61.300 -0.302 0.000 1.204 155 I CB 1.730 39.588 38.000 -0.237 0.000 1.362 155 I HN 0.781 nan 8.210 nan 0.000 0.471 156 E N 2.599 122.727 120.200 -0.121 0.000 2.475 156 E HA 0.406 4.756 4.350 0.001 0.000 0.221 156 E C -0.942 175.577 176.600 -0.135 0.000 0.793 156 E CA -1.094 55.248 56.400 -0.097 0.000 0.922 156 E CB 1.391 31.052 29.700 -0.065 0.000 1.778 156 E HN 0.261 nan 8.360 nan 0.000 0.392 157 R N 0.486 120.892 120.500 -0.157 0.000 2.216 157 R HA 0.127 4.467 4.340 0.001 0.000 0.332 157 R C -1.089 175.187 176.300 -0.040 0.000 1.056 157 R CA 0.220 56.150 56.100 -0.283 0.000 0.901 157 R CB -0.712 29.448 30.300 -0.234 0.000 1.039 157 R HN 0.572 nan 8.270 nan 0.000 0.456 158 Y N 2.102 122.275 120.300 -0.212 0.000 3.617 158 Y HA -0.324 4.226 4.550 0.001 0.000 0.215 158 Y C -0.362 175.509 175.900 -0.049 0.000 1.178 158 Y CA 1.238 59.263 58.100 -0.126 0.000 1.517 158 Y CB -0.628 37.775 38.460 -0.095 0.000 1.457 158 Y HN 0.481 nan 8.280 nan 0.000 0.615 159 K N 0.410 120.843 120.400 0.054 0.000 2.740 159 K HA 0.231 4.552 4.320 0.001 0.000 0.246 159 K C 0.342 176.985 176.600 0.071 0.000 1.021 159 K CA -0.604 55.726 56.287 0.072 0.000 1.021 159 K CB 1.274 33.800 32.500 0.044 0.000 1.233 159 K HN 0.120 nan 8.250 nan 0.000 0.497 160 L N 1.553 122.852 121.223 0.127 0.000 2.046 160 L HA -0.089 4.251 4.340 0.001 0.000 0.208 160 L C 0.614 177.663 176.870 0.298 0.000 1.077 160 L CA 2.079 57.034 54.840 0.191 0.000 0.747 160 L CB -0.239 41.938 42.059 0.197 0.000 0.896 160 L HN 0.620 nan 8.230 nan 0.000 0.432 161 H N -1.440 117.722 119.070 0.153 0.000 2.736 161 H HA 0.461 5.017 4.556 0.001 0.000 0.271 161 H C 0.791 176.145 175.328 0.044 0.000 1.184 161 H CA 0.064 56.206 56.048 0.158 0.000 1.378 161 H CB 0.996 30.786 29.762 0.046 0.000 1.428 161 H HN 0.170 nan 8.280 nan 0.000 0.500 162 A N 3.348 126.234 122.820 0.110 0.000 2.239 162 A HA 0.216 4.536 4.320 0.001 0.000 0.209 162 A C 1.693 179.337 177.584 0.100 0.000 1.171 162 A CA 0.750 52.822 52.037 0.058 0.000 0.768 162 A CB -0.507 18.455 19.000 -0.064 0.000 0.790 162 A HN 1.110 nan 8.150 nan 0.000 0.478 163 G N -1.288 107.673 108.800 0.268 0.000 2.215 163 G HA2 -0.106 3.854 3.960 0.001 0.000 0.198 163 G HA3 -0.106 3.854 3.960 0.001 0.000 0.198 163 G C -0.291 174.681 174.900 0.121 0.000 1.047 163 G CA 0.005 45.213 45.100 0.180 0.000 0.747 163 G HN 0.635 nan 8.290 nan 0.000 0.495 164 I N 0.569 121.213 120.570 0.124 0.000 2.724 164 I HA 0.301 4.472 4.170 0.001 0.000 0.284 164 I C -0.182 175.991 176.117 0.094 0.000 1.388 164 I CA -0.417 60.917 61.300 0.056 0.000 1.081 164 I CB 1.978 39.911 38.000 -0.111 0.000 1.368 164 I HN 0.121 nan 8.210 nan 0.000 0.429 165 S N 6.303 122.085 115.700 0.137 0.000 2.565 165 S HA 0.638 5.108 4.470 0.001 0.000 0.290 165 S C -0.096 174.573 174.600 0.115 0.000 1.150 165 S CA -0.604 57.678 58.200 0.136 0.000 1.058 165 S CB 1.797 65.099 63.200 0.170 0.000 1.032 165 S HN 0.388 nan 8.310 nan 0.000 0.510 166 I N 4.010 124.654 120.570 0.124 0.000 2.479 166 I HA 0.235 4.405 4.170 0.001 0.000 0.279 166 I C -2.202 173.966 176.117 0.086 0.000 1.102 166 I CA -2.200 59.145 61.300 0.074 0.000 1.196 166 I CB 0.699 38.734 38.000 0.059 0.000 1.427 166 I HN 0.290 nan 8.210 nan 0.000 0.503 167 P HA -0.005 nan 4.420 nan 0.000 0.266 167 P C -0.523 176.820 177.300 0.072 0.000 1.195 167 P CA 0.086 63.228 63.100 0.069 0.000 0.768 167 P CB 0.590 32.313 31.700 0.038 0.000 0.838 168 N N 2.023 120.778 118.700 0.092 0.000 2.623 168 N HA 0.186 4.927 4.740 0.001 0.000 0.263 168 N C -0.201 175.359 175.510 0.083 0.000 1.218 168 N CA -0.079 53.030 53.050 0.098 0.000 0.949 168 N CB -0.231 38.335 38.487 0.131 0.000 1.270 168 N HN 0.300 nan 8.380 nan 0.000 0.507 169 I N 0.307 120.918 120.570 0.068 0.000 2.841 169 I HA 0.126 4.296 4.170 0.001 0.000 0.298 169 I C -1.050 175.105 176.117 0.062 0.000 1.304 169 I CA -1.435 59.906 61.300 0.067 0.000 1.019 169 I CB 1.407 39.431 38.000 0.041 0.000 1.282 169 I HN 0.055 nan 8.210 nan 0.000 0.432 170 Y N 5.933 126.226 120.300 -0.011 0.000 2.365 170 Y HA 0.567 5.118 4.550 0.001 0.000 0.340 170 Y C -0.303 175.560 175.900 -0.061 0.000 1.016 170 Y CA -0.028 58.054 58.100 -0.032 0.000 1.196 170 Y CB 0.515 38.961 38.460 -0.023 0.000 1.167 170 Y HN 0.446 nan 8.280 nan 0.000 0.509 171 R N 7.407 127.370 120.500 -0.895 0.000 2.628 171 R HA 0.265 4.605 4.340 0.001 0.000 0.288 171 R C -2.179 173.457 176.300 -1.107 0.000 0.980 171 R CA -2.005 53.589 56.100 -0.843 0.000 0.891 171 R CB 1.825 31.753 30.300 -0.619 0.000 1.188 171 R HN 0.451 nan 8.270 nan 0.000 0.450 172 P HA -0.160 nan 4.420 nan 0.000 0.225 172 P C 0.330 177.477 177.300 -0.255 0.000 1.148 172 P CA 1.373 64.220 63.100 -0.421 0.000 0.779 172 P CB 0.155 31.776 31.700 -0.131 0.000 0.780 173 H N -2.934 116.063 119.070 -0.120 0.000 2.652 173 H HA 0.243 4.799 4.556 0.001 0.000 0.274 173 H C -0.263 175.045 175.328 -0.033 0.000 1.021 173 H CA -0.457 55.560 56.048 -0.052 0.000 1.187 173 H CB -0.262 29.480 29.762 -0.033 0.000 1.505 173 H HN -0.033 nan 8.280 nan 0.000 0.530 174 D N 2.988 123.301 120.400 -0.144 0.000 2.671 174 D HA -0.010 4.631 4.640 0.001 0.000 0.228 174 D C 0.465 176.782 176.300 0.027 0.000 1.102 174 D CA 0.046 54.041 54.000 -0.010 0.000 1.044 174 D CB -0.361 40.381 40.800 -0.097 0.000 1.113 174 D HN 0.671 nan 8.370 nan 0.000 0.480 175 N N 0.910 119.660 118.700 0.084 0.000 2.376 175 N HA -0.065 4.675 4.740 0.001 0.000 0.249 175 N C 0.101 175.679 175.510 0.113 0.000 1.140 175 N CA -0.573 52.524 53.050 0.079 0.000 0.870 175 N CB 0.265 38.786 38.487 0.058 0.000 1.124 175 N HN 0.208 nan 8.380 nan 0.000 0.505 176 Y N 1.460 121.776 120.300 0.027 0.000 2.336 176 Y HA 0.241 4.791 4.550 0.001 0.000 0.331 176 Y C -0.252 175.652 175.900 0.007 0.000 1.211 176 Y CA -0.465 57.656 58.100 0.036 0.000 1.346 176 Y CB 1.107 39.606 38.460 0.065 0.000 1.271 176 Y HN -0.068 nan 8.280 nan 0.000 0.538 177 V N 8.405 128.081 119.914 -0.397 0.000 2.384 177 V HA 0.350 4.470 4.120 0.001 0.000 0.287 177 V C -0.563 175.424 176.094 -0.178 0.000 1.020 177 V CA -0.971 61.212 62.300 -0.196 0.000 0.850 177 V CB 0.745 32.458 31.823 -0.183 0.000 0.987 177 V HN 0.838 nan 8.190 nan 0.000 0.436 178 L N 7.140 128.401 121.223 0.063 0.000 2.543 178 L HA 0.228 4.568 4.340 0.001 0.000 0.285 178 L C 0.296 177.211 176.870 0.076 0.000 1.236 178 L CA 0.802 55.715 54.840 0.120 0.000 0.871 178 L CB 0.247 42.302 42.059 -0.008 0.000 1.121 178 L HN 0.675 nan 8.230 nan 0.000 0.501 179 K N 1.755 122.247 120.400 0.152 0.000 2.509 179 K HA 0.369 4.689 4.320 0.001 0.000 0.266 179 K C -1.198 175.479 176.600 0.127 0.000 0.987 179 K CA -1.027 55.322 56.287 0.103 0.000 0.868 179 K CB 1.662 34.210 32.500 0.080 0.000 1.421 179 K HN 0.385 nan 8.250 nan 0.000 0.444 180 E N 0.219 120.471 120.200 0.087 0.000 2.502 180 E HA 0.086 4.436 4.350 0.001 0.000 0.261 180 E C 0.839 177.501 176.600 0.103 0.000 0.974 180 E CA 1.242 57.691 56.400 0.082 0.000 0.936 180 E CB 0.176 29.910 29.700 0.056 0.000 0.926 180 E HN 0.816 nan 8.360 nan 0.000 0.459 181 G N 3.017 111.878 108.800 0.103 0.000 2.284 181 G HA2 -0.259 3.701 3.960 0.001 0.000 0.247 181 G HA3 -0.259 3.701 3.960 0.001 0.000 0.247 181 G C -0.133 174.847 174.900 0.133 0.000 1.012 181 G CA 0.030 45.194 45.100 0.107 0.000 0.618 181 G HN 0.602 nan 8.290 nan 0.000 0.521 182 D N 0.753 121.270 120.400 0.195 0.000 2.417 182 D HA 0.404 5.045 4.640 0.001 0.000 0.250 182 D C 0.321 176.768 176.300 0.245 0.000 1.166 182 D CA 0.541 54.701 54.000 0.268 0.000 0.881 182 D CB 1.892 43.036 40.800 0.572 0.000 1.164 182 D HN 0.572 nan 8.370 nan 0.000 0.467 183 V N 4.094 124.027 119.914 0.032 0.000 2.495 183 V HA 0.634 4.755 4.120 0.001 0.000 0.298 183 V C -1.219 174.713 176.094 -0.269 0.000 1.031 183 V CA -0.386 61.924 62.300 0.017 0.000 0.871 183 V CB 0.648 32.472 31.823 0.002 0.000 0.988 183 V HN 0.367 nan 8.190 nan 0.000 0.432 184 F N 3.923 123.838 119.950 -0.058 0.000 2.664 184 F HA 0.908 5.435 4.527 0.001 0.000 0.329 184 F C 0.282 176.003 175.800 -0.133 0.000 1.090 184 F CA -0.354 57.573 58.000 -0.123 0.000 0.978 184 F CB 2.259 41.209 39.000 -0.082 0.000 1.378 184 F HN 0.703 nan 8.300 nan 0.000 0.495 185 A N 1.829 124.646 122.820 -0.004 0.000 2.343 185 A HA 0.744 5.064 4.320 0.001 0.000 0.308 185 A C -1.499 176.145 177.584 0.100 0.000 1.092 185 A CA -0.519 51.504 52.037 -0.023 0.000 0.751 185 A CB 0.657 19.498 19.000 -0.264 0.000 1.203 185 A HN 0.498 nan 8.150 nan 0.000 0.452 186 I N 3.024 123.670 120.570 0.126 0.000 2.312 186 I HA 0.263 4.434 4.170 0.001 0.000 0.290 186 I C 0.245 176.423 176.117 0.102 0.000 1.008 186 I CA 0.081 61.452 61.300 0.118 0.000 1.226 186 I CB 0.937 38.997 38.000 0.100 0.000 1.371 186 I HN 0.875 nan 8.210 nan 0.000 0.468 187 E N 8.199 128.467 120.200 0.114 0.000 3.108 187 E HA 0.365 4.716 4.350 0.001 0.000 0.228 187 E C -2.857 173.721 176.600 -0.036 0.000 1.176 187 E CA -1.677 54.737 56.400 0.025 0.000 0.881 187 E CB 1.094 30.848 29.700 0.089 0.000 1.354 187 E HN 0.259 nan 8.360 nan 0.000 0.400 188 P HA 0.053 nan 4.420 nan 0.000 0.267 188 P C -0.988 176.196 177.300 -0.193 0.000 1.205 188 P CA 0.154 63.250 63.100 -0.007 0.000 0.765 188 P CB 0.244 31.956 31.700 0.020 0.000 0.828 189 F N 1.938 121.899 119.950 0.020 0.000 2.507 189 F HA 0.605 5.132 4.527 0.001 0.000 0.325 189 F C 0.355 176.150 175.800 -0.008 0.000 1.116 189 F CA -0.598 57.396 58.000 -0.010 0.000 0.930 189 F CB 2.119 41.097 39.000 -0.037 0.000 1.146 189 F HN 0.307 nan 8.300 nan 0.000 0.447 190 A N 2.097 124.981 122.820 0.107 0.000 2.393 190 A HA 0.795 5.115 4.320 0.001 0.000 0.306 190 A C -0.699 176.868 177.584 -0.028 0.000 1.050 190 A CA -0.585 51.478 52.037 0.043 0.000 0.724 190 A CB 1.935 20.928 19.000 -0.011 0.000 1.248 190 A HN 0.663 nan 8.150 nan 0.000 0.424 191 T N 0.375 114.921 114.554 -0.013 0.000 2.804 191 T HA 0.582 4.932 4.350 0.001 0.000 0.290 191 T C 0.303 175.003 174.700 -0.001 0.000 1.099 191 T CA 0.027 62.095 62.100 -0.053 0.000 1.011 191 T CB 0.933 69.789 68.868 -0.019 0.000 1.291 191 T HN 1.027 nan 8.240 nan 0.000 0.523 192 I N -0.631 119.933 120.570 -0.010 0.000 4.025 192 I HA 0.531 4.701 4.170 0.001 0.000 0.336 192 I C 0.861 177.006 176.117 0.047 0.000 1.390 192 I CA -0.657 60.692 61.300 0.081 0.000 1.099 192 I CB -0.267 37.770 38.000 0.062 0.000 1.049 192 I HN 0.495 nan 8.210 nan 0.000 0.394 193 G N 1.025 109.835 108.800 0.016 0.000 2.773 193 G HA2 0.495 4.455 3.960 0.001 0.000 0.186 193 G HA3 0.495 4.455 3.960 0.001 0.000 0.186 193 G C 1.003 175.912 174.900 0.016 0.000 1.411 193 G CA 0.160 45.265 45.100 0.008 0.000 1.054 193 G HN 0.182 nan 8.290 nan 0.000 0.579 194 A N -2.048 120.775 122.820 0.005 0.000 2.067 194 A HA 0.384 4.704 4.320 0.001 0.000 0.219 194 A C 1.968 179.559 177.584 0.011 0.000 1.158 194 A CA 1.973 54.014 52.037 0.007 0.000 0.661 194 A CB -0.626 18.373 19.000 -0.002 0.000 0.801 194 A HN 2.307 nan 8.150 nan 0.000 0.452 195 G N -1.710 107.095 108.800 0.009 0.000 2.184 195 G HA2 -0.183 3.777 3.960 0.001 0.000 0.206 195 G HA3 -0.183 3.777 3.960 0.001 0.000 0.206 195 G C 0.008 174.906 174.900 -0.004 0.000 0.995 195 G CA 0.337 45.447 45.100 0.016 0.000 0.651 195 G HN 1.323 nan 8.290 nan 0.000 0.511 196 Q N -0.327 119.460 119.800 -0.022 0.000 2.421 196 Q HA 0.789 5.129 4.340 0.001 0.000 0.280 196 Q C -1.218 174.744 176.000 -0.064 0.000 1.085 196 Q CA -1.061 54.715 55.803 -0.044 0.000 0.807 196 Q CB 2.686 31.403 28.738 -0.036 0.000 1.405 196 Q HN 0.310 nan 8.270 nan 0.000 0.419 197 V N 2.478 122.335 119.914 -0.096 0.000 2.713 197 V HA 0.604 4.725 4.120 0.001 0.000 0.307 197 V C -0.338 175.699 176.094 -0.095 0.000 1.052 197 V CA -0.753 61.477 62.300 -0.116 0.000 0.967 197 V CB 1.678 33.386 31.823 -0.192 0.000 1.019 197 V HN 0.812 nan 8.190 nan 0.000 0.459 198 I N 2.224 122.743 120.570 -0.084 0.000 2.686 198 I HA 0.462 4.632 4.170 0.001 0.000 0.295 198 I C -0.417 175.659 176.117 -0.070 0.000 1.114 198 I CA -0.591 60.668 61.300 -0.068 0.000 1.038 198 I CB 2.017 39.986 38.000 -0.052 0.000 1.238 198 I HN 0.778 nan 8.210 nan 0.000 0.420 199 E N 6.812 126.974 120.200 -0.064 0.000 2.331 199 E HA 0.447 4.797 4.350 0.001 0.000 0.272 199 E C -0.978 175.585 176.600 -0.062 0.000 1.036 199 E CA -0.448 55.916 56.400 -0.062 0.000 0.864 199 E CB 1.894 31.560 29.700 -0.057 0.000 1.035 199 E HN 0.383 nan 8.360 nan 0.000 0.408 200 V N -2.155 117.720 119.914 -0.064 0.000 3.160 200 V HA 0.617 4.737 4.120 0.001 0.000 0.310 200 V C -2.726 173.316 176.094 -0.087 0.000 1.181 200 V CA -2.643 59.618 62.300 -0.065 0.000 1.047 200 V CB 1.677 33.473 31.823 -0.044 0.000 1.068 200 V HN 0.624 nan 8.190 nan 0.000 0.441 201 P HA 0.422 nan 4.420 nan 0.000 0.274 201 P C -2.716 174.513 177.300 -0.120 0.000 1.231 201 P CA -0.855 62.170 63.100 -0.125 0.000 0.790 201 P CB 0.634 32.270 31.700 -0.107 0.000 0.951 202 P HA 0.229 nan 4.420 nan 0.000 0.289 202 P C -0.757 176.359 177.300 -0.307 0.000 1.300 202 P CA -0.378 62.566 63.100 -0.259 0.000 0.828 202 P CB 0.843 32.336 31.700 -0.345 0.000 1.235 203 T N 0.380 114.717 114.554 -0.362 0.000 2.853 203 T HA 0.258 4.608 4.350 0.001 0.000 0.317 203 T C 0.772 175.145 174.700 -0.545 0.000 1.059 203 T CA -0.657 61.171 62.100 -0.454 0.000 0.954 203 T CB -0.652 67.925 68.868 -0.485 0.000 0.994 203 T HN 0.044 nan 8.240 nan 0.000 0.479 204 L N 4.703 125.631 121.223 -0.493 0.000 2.592 204 L HA 0.502 4.843 4.340 0.001 0.000 0.227 204 L C 0.438 177.070 176.870 -0.398 0.000 1.127 204 L CA 0.328 54.930 54.840 -0.396 0.000 0.884 204 L CB -1.302 40.541 42.059 -0.360 0.000 1.065 204 L HN 0.727 nan 8.230 nan 0.000 0.457 205 I N -1.981 118.205 120.570 -0.639 0.000 2.865 205 I HA 0.408 4.578 4.170 0.001 0.000 0.302 205 I C -1.128 174.384 176.117 -1.008 0.000 1.140 205 I CA -0.787 60.108 61.300 -0.676 0.000 1.021 205 I CB 2.606 40.256 38.000 -0.582 0.000 1.233 205 I HN -0.216 nan 8.210 nan 0.000 0.427 206 Y N 3.668 123.564 120.300 -0.673 0.000 2.625 206 Y HA 0.645 5.196 4.550 0.000 0.000 0.338 206 Y C -0.517 174.990 175.900 -0.656 0.000 1.123 206 Y CA -0.832 56.879 58.100 -0.649 0.000 1.046 206 Y CB 2.354 40.371 38.460 -0.738 0.000 1.299 206 Y HN 0.392 nan 8.280 nan 0.000 0.464 207 M N 2.456 122.091 119.600 0.060 0.000 2.267 207 M HA 0.375 4.856 4.480 0.001 0.000 0.289 207 M C -1.766 174.793 176.300 0.431 0.000 1.043 207 M CA -0.862 54.615 55.300 0.295 0.000 0.928 207 M CB 1.475 34.295 32.600 0.367 0.000 1.613 207 M HN 0.785 nan 8.290 nan 0.000 0.450 208 Y N 4.946 125.529 120.300 0.473 0.000 2.578 208 Y HA 0.310 4.861 4.550 0.001 0.000 0.339 208 Y C 0.198 176.218 175.900 0.200 0.000 1.231 208 Y CA 1.087 59.378 58.100 0.319 0.000 1.461 208 Y CB 0.913 39.534 38.460 0.268 0.000 1.323 208 Y HN 0.513 nan 8.280 nan 0.000 0.590 209 V N 2.507 122.059 119.914 -0.603 0.000 3.229 209 V HA 0.436 4.556 4.120 0.001 0.000 0.239 209 V C -0.266 175.371 176.094 -0.763 0.000 1.390 209 V CA 0.478 62.462 62.300 -0.525 0.000 1.231 209 V CB 0.166 31.864 31.823 -0.208 0.000 1.025 209 V HN 0.861 nan 8.190 nan 0.000 0.461 210 R N -0.223 119.778 120.500 -0.833 0.000 2.664 210 R HA 0.440 4.780 4.340 0.001 0.000 0.266 210 R C -2.095 174.168 176.300 -0.061 0.000 1.046 210 R CA -0.628 55.220 56.100 -0.420 0.000 0.885 210 R CB 1.127 31.319 30.300 -0.180 0.000 1.254 210 R HN 0.103 nan 8.270 nan 0.000 0.465 211 D N 1.854 122.335 120.400 0.135 0.000 2.345 211 D HA 0.406 5.046 4.640 0.001 0.000 0.247 211 D C -0.004 176.346 176.300 0.083 0.000 1.108 211 D CA 0.120 54.230 54.000 0.183 0.000 0.894 211 D CB 1.931 42.825 40.800 0.157 0.000 1.203 211 D HN 0.474 nan 8.370 nan 0.000 0.430 212 V N -0.502 119.457 119.914 0.074 0.000 3.188 212 V HA 0.610 4.730 4.120 0.001 0.000 0.305 212 V C -2.808 173.309 176.094 0.038 0.000 1.232 212 V CA -1.694 60.631 62.300 0.042 0.000 1.043 212 V CB 1.923 33.764 31.823 0.030 0.000 1.068 212 V HN 0.356 nan 8.190 nan 0.000 0.439 213 P HA 0.338 nan 4.420 nan 0.000 0.280 213 P C -0.534 176.779 177.300 0.022 0.000 1.386 213 P CA 0.023 63.137 63.100 0.024 0.000 0.899 213 P CB 1.312 33.023 31.700 0.018 0.000 1.098 214 V N 5.162 125.091 119.914 0.026 0.000 2.465 214 V HA 0.233 4.353 4.120 0.001 0.000 0.279 214 V C 1.379 177.487 176.094 0.023 0.000 1.045 214 V CA -0.408 61.906 62.300 0.024 0.000 0.938 214 V CB 1.284 33.123 31.823 0.027 0.000 0.986 214 V HN 0.357 nan 8.190 nan 0.000 0.467 215 R N 3.756 124.267 120.500 0.019 0.000 2.093 215 R HA 0.061 4.401 4.340 0.001 0.000 0.224 215 R C 0.972 177.285 176.300 0.023 0.000 1.101 215 R CA 1.507 57.618 56.100 0.019 0.000 0.979 215 R CB -0.426 29.882 30.300 0.014 0.000 0.877 215 R HN 0.831 nan 8.270 nan 0.000 0.441 216 V N -0.911 119.018 119.914 0.025 0.000 3.096 216 V HA 0.229 4.349 4.120 0.001 0.000 0.306 216 V C 1.479 177.601 176.094 0.045 0.000 1.088 216 V CA 0.205 62.524 62.300 0.031 0.000 1.129 216 V CB 1.145 32.986 31.823 0.030 0.000 1.014 216 V HN 0.250 nan 8.190 nan 0.000 0.486 217 A N 1.836 124.685 122.820 0.048 0.000 1.835 217 A HA -0.125 4.196 4.320 0.001 0.000 0.215 217 A C 1.942 179.596 177.584 0.117 0.000 1.199 217 A CA 2.182 54.256 52.037 0.062 0.000 0.615 217 A CB -0.989 18.034 19.000 0.039 0.000 0.838 217 A HN 1.001 nan 8.150 nan 0.000 0.444 218 Q N -0.496 119.382 119.800 0.129 0.000 1.948 218 Q HA -0.051 4.289 4.340 0.001 0.000 0.205 218 Q C 2.428 178.536 176.000 0.179 0.000 0.992 218 Q CA 2.238 58.173 55.803 0.221 0.000 0.849 218 Q CB -0.995 27.837 28.738 0.157 0.000 0.918 218 Q HN 0.615 nan 8.270 nan 0.000 0.421 219 A N 0.554 123.421 122.820 0.078 0.000 1.971 219 A HA -0.349 3.972 4.320 0.001 0.000 0.222 219 A C 2.086 179.677 177.584 0.011 0.000 1.182 219 A CA 2.207 54.256 52.037 0.020 0.000 0.649 219 A CB -0.689 18.321 19.000 0.017 0.000 0.818 219 A HN 0.336 nan 8.150 nan 0.000 0.458 220 R N -1.106 119.429 120.500 0.059 0.000 2.103 220 R HA -0.212 4.129 4.340 0.001 0.000 0.234 220 R C 2.045 178.383 176.300 0.064 0.000 1.132 220 R CA 2.494 58.633 56.100 0.064 0.000 0.925 220 R CB -0.623 29.729 30.300 0.085 0.000 0.842 220 R HN 0.676 nan 8.270 nan 0.000 0.430 221 F N 0.389 120.331 119.950 -0.013 0.000 2.163 221 F HA -0.089 4.438 4.527 0.000 0.000 0.297 221 F C 1.819 177.600 175.800 -0.032 0.000 1.094 221 F CA 0.861 58.846 58.000 -0.025 0.000 1.290 221 F CB -0.663 38.323 39.000 -0.024 0.000 1.017 221 F HN 0.105 nan 8.300 nan 0.000 0.483 222 L N 0.804 121.440 121.223 -0.977 0.000 2.043 222 L HA -0.196 4.144 4.340 0.001 0.000 0.212 222 L C 2.346 178.894 176.870 -0.537 0.000 1.075 222 L CA 1.579 55.807 54.840 -1.020 0.000 0.752 222 L CB -1.138 40.650 42.059 -0.452 0.000 0.891 222 L HN 0.441 nan 8.230 nan 0.000 0.432 223 L N -0.474 120.575 121.223 -0.290 0.000 1.970 223 L HA -0.208 4.132 4.340 0.001 0.000 0.212 223 L C 2.567 179.298 176.870 -0.231 0.000 1.071 223 L CA 2.297 57.039 54.840 -0.164 0.000 0.751 223 L CB -1.415 40.617 42.059 -0.046 0.000 0.889 223 L HN 0.402 nan 8.230 nan 0.000 0.432 224 A N 0.216 122.912 122.820 -0.205 0.000 1.915 224 A HA -0.348 3.972 4.320 0.001 0.000 0.220 224 A C 2.440 179.879 177.584 -0.243 0.000 1.198 224 A CA 2.602 54.533 52.037 -0.177 0.000 0.647 224 A CB -0.706 18.255 19.000 -0.065 0.000 0.825 224 A HN 0.589 nan 8.150 nan 0.000 0.456 225 K N -0.533 119.673 120.400 -0.323 0.000 2.002 225 K HA -0.093 4.228 4.320 0.001 0.000 0.209 225 K C 1.912 178.275 176.600 -0.395 0.000 1.048 225 K CA 1.588 57.679 56.287 -0.325 0.000 0.930 225 K CB -0.362 31.924 32.500 -0.357 0.000 0.714 225 K HN 0.466 nan 8.250 nan 0.000 0.438 226 I N 1.559 121.905 120.570 -0.373 0.000 2.113 226 I HA -0.373 3.798 4.170 0.001 0.000 0.242 226 I C 2.658 178.575 176.117 -0.334 0.000 1.064 226 I CA 1.645 62.746 61.300 -0.332 0.000 1.320 226 I CB -0.306 37.492 38.000 -0.336 0.000 1.028 226 I HN 0.305 nan 8.210 nan 0.000 0.406 227 K N 0.680 120.817 120.400 -0.438 0.000 2.044 227 K HA -0.276 4.044 4.320 0.001 0.000 0.210 227 K C 2.360 178.748 176.600 -0.353 0.000 1.049 227 K CA 1.837 57.778 56.287 -0.577 0.000 0.927 227 K CB -0.104 32.054 32.500 -0.570 0.000 0.713 227 K HN 0.167 nan 8.250 nan 0.000 0.443 228 R N 0.372 120.685 120.500 -0.311 0.000 2.056 228 R HA -0.088 4.253 4.340 0.001 0.000 0.227 228 R C 2.114 178.241 176.300 -0.288 0.000 1.149 228 R CA 1.575 57.526 56.100 -0.248 0.000 0.937 228 R CB -0.063 30.113 30.300 -0.207 0.000 0.835 228 R HN 0.177 nan 8.270 nan 0.000 0.430 229 E N -0.468 119.441 120.200 -0.485 0.000 2.153 229 E HA -0.190 4.161 4.350 0.001 0.000 0.194 229 E C 1.551 177.739 176.600 -0.688 0.000 0.988 229 E CA 1.362 57.337 56.400 -0.709 0.000 0.811 229 E CB 0.053 29.060 29.700 -1.156 0.000 0.746 229 E HN 0.504 nan 8.360 nan 0.000 0.466 230 Y N -0.906 119.389 120.300 -0.009 0.000 2.609 230 Y HA 0.331 4.881 4.550 0.001 0.000 0.281 230 Y C 1.612 177.608 175.900 0.160 0.000 1.132 230 Y CA 0.325 58.501 58.100 0.125 0.000 1.264 230 Y CB -0.240 38.320 38.460 0.166 0.000 1.325 230 Y HN 0.075 nan 8.280 nan 0.000 0.514 231 G N 0.662 109.571 108.800 0.181 0.000 2.598 231 G HA2 -0.324 3.637 3.960 0.001 0.000 0.244 231 G HA3 -0.324 3.637 3.960 0.001 0.000 0.244 231 G C 0.840 175.941 174.900 0.335 0.000 1.302 231 G CA 0.311 45.513 45.100 0.169 0.000 0.903 231 G HN 0.596 nan 8.290 nan 0.000 0.575 232 T N -0.467 114.271 114.554 0.307 0.000 3.427 232 T HA 0.375 4.725 4.350 0.001 0.000 0.256 232 T C 1.024 175.914 174.700 0.317 0.000 1.172 232 T CA 1.207 63.499 62.100 0.320 0.000 1.018 232 T CB -0.566 68.438 68.868 0.226 0.000 0.981 232 T HN 0.672 nan 8.240 nan 0.000 0.555 233 L N 0.256 121.696 121.223 0.363 0.000 2.330 233 L HA 0.536 4.877 4.340 0.001 0.000 0.271 233 L C -2.557 174.545 176.870 0.388 0.000 1.013 233 L CA -3.078 51.956 54.840 0.325 0.000 0.816 233 L CB 1.631 43.847 42.059 0.262 0.000 1.287 233 L HN -0.171 nan 8.230 nan 0.000 0.435 234 P HA 0.100 nan 4.420 nan 0.000 0.268 234 P C -1.177 176.163 177.300 0.066 0.000 1.205 234 P CA 0.237 63.398 63.100 0.101 0.000 0.771 234 P CB 0.333 31.992 31.700 -0.069 0.000 0.858 235 F N 0.392 120.209 119.950 -0.222 0.000 2.620 235 F HA 0.884 5.411 4.527 0.001 0.000 0.320 235 F C -0.703 174.676 175.800 -0.702 0.000 1.069 235 F CA -1.749 55.858 58.000 -0.656 0.000 0.953 235 F CB 0.878 39.410 39.000 -0.780 0.000 1.322 235 F HN 0.269 nan 8.300 nan 0.000 0.479 236 A N 0.825 123.039 122.820 -1.010 0.000 2.294 236 A HA 0.445 4.766 4.320 0.001 0.000 0.330 236 A C -0.131 177.401 177.584 -0.086 0.000 1.133 236 A CA -0.577 51.073 52.037 -0.646 0.000 0.836 236 A CB 0.340 18.811 19.000 -0.881 0.000 1.190 236 A HN 1.004 nan 8.150 nan 0.000 0.492 237 Y N 0.874 121.115 120.300 -0.097 0.000 2.145 237 Y HA -0.194 4.356 4.550 0.001 0.000 0.286 237 Y C 2.463 178.442 175.900 0.132 0.000 1.145 237 Y CA 2.534 60.690 58.100 0.094 0.000 1.148 237 Y CB -0.259 38.227 38.460 0.044 0.000 0.981 237 Y HN 0.825 nan 8.280 nan 0.000 0.507 238 R N -0.565 120.044 120.500 0.181 0.000 2.133 238 R HA -0.273 4.067 4.340 0.001 0.000 0.245 238 R C 1.928 178.386 176.300 0.263 0.000 1.137 238 R CA 2.489 58.700 56.100 0.185 0.000 0.947 238 R CB -0.939 29.495 30.300 0.223 0.000 0.865 238 R HN 0.468 nan 8.270 nan 0.000 0.437 239 W N 0.386 121.745 121.300 0.099 0.000 2.389 239 W HA -0.115 4.546 4.660 0.001 0.000 0.267 239 W C 1.571 178.149 176.519 0.098 0.000 1.219 239 W CA 0.834 58.244 57.345 0.109 0.000 1.189 239 W CB -0.321 29.212 29.460 0.122 0.000 1.129 239 W HN 0.257 nan 8.180 nan 0.000 0.581 240 L N -1.117 120.254 121.223 0.247 0.000 2.817 240 L HA 0.126 4.466 4.340 0.001 0.000 0.248 240 L C 2.003 178.870 176.870 -0.005 0.000 1.133 240 L CA -0.010 54.908 54.840 0.129 0.000 0.935 240 L CB -0.641 41.487 42.059 0.115 0.000 1.266 240 L HN -0.164 nan 8.230 nan 0.000 0.535 241 Q N 1.544 121.290 119.800 -0.090 0.000 2.376 241 Q HA -0.174 4.166 4.340 0.001 0.000 0.211 241 Q C 1.451 177.440 176.000 -0.018 0.000 0.986 241 Q CA 1.501 57.221 55.803 -0.138 0.000 0.886 241 Q CB -0.141 28.528 28.738 -0.115 0.000 0.927 241 Q HN 0.659 nan 8.270 nan 0.000 0.457 242 N N -0.641 118.077 118.700 0.031 0.000 2.373 242 N HA -0.088 4.653 4.740 0.001 0.000 0.181 242 N C 0.213 175.754 175.510 0.053 0.000 1.082 242 N CA 0.674 53.751 53.050 0.045 0.000 0.885 242 N CB 0.173 38.693 38.487 0.056 0.000 0.977 242 N HN 0.062 nan 8.380 nan 0.000 0.462 243 D N 0.392 120.831 120.400 0.065 0.000 2.349 243 D HA 0.144 4.785 4.640 0.001 0.000 0.215 243 D C 0.551 176.915 176.300 0.108 0.000 1.016 243 D CA 0.481 54.546 54.000 0.108 0.000 0.870 243 D CB 0.184 41.080 40.800 0.161 0.000 0.917 243 D HN 0.523 nan 8.370 nan 0.000 0.524 244 M N -3.141 116.498 119.600 0.065 0.000 3.043 244 M HA 0.317 4.797 4.480 0.001 0.000 0.264 244 M C -3.043 173.282 176.300 0.041 0.000 0.969 244 M CA -1.471 53.865 55.300 0.060 0.000 0.785 244 M CB 1.373 34.026 32.600 0.089 0.000 1.634 244 M HN -0.422 nan 8.290 nan 0.000 0.560 245 P HA 0.144 nan 4.420 nan 0.000 0.272 245 P C -0.042 177.292 177.300 0.057 0.000 1.230 245 P CA 0.088 63.215 63.100 0.046 0.000 0.788 245 P CB 0.666 32.391 31.700 0.042 0.000 0.949 246 E N 1.550 121.793 120.200 0.073 0.000 2.048 246 E HA -0.205 4.146 4.350 0.001 0.000 0.202 246 E C 2.124 178.785 176.600 0.101 0.000 1.021 246 E CA 2.341 58.808 56.400 0.112 0.000 0.825 246 E CB -1.041 28.731 29.700 0.120 0.000 0.756 246 E HN 0.753 nan 8.360 nan 0.000 0.454 247 G N 0.964 109.806 108.800 0.071 0.000 2.513 247 G HA2 -0.363 3.598 3.960 0.001 0.000 0.219 247 G HA3 -0.363 3.598 3.960 0.001 0.000 0.219 247 G C 1.520 176.454 174.900 0.056 0.000 1.160 247 G CA 1.267 46.401 45.100 0.056 0.000 0.767 247 G HN 0.285 nan 8.290 nan 0.000 0.571 248 Q N -0.836 118.999 119.800 0.058 0.000 2.049 248 Q HA 0.005 4.345 4.340 0.001 0.000 0.198 248 Q C 2.489 178.531 176.000 0.070 0.000 0.971 248 Q CA 0.936 56.774 55.803 0.059 0.000 0.833 248 Q CB -0.228 28.545 28.738 0.059 0.000 0.896 248 Q HN 0.383 nan 8.270 nan 0.000 0.434 249 L N 1.501 122.771 121.223 0.078 0.000 1.944 249 L HA -0.250 4.090 4.340 0.001 0.000 0.218 249 L C 1.948 178.888 176.870 0.117 0.000 1.075 249 L CA 2.073 56.963 54.840 0.083 0.000 0.767 249 L CB -0.616 41.471 42.059 0.047 0.000 0.890 249 L HN 0.073 nan 8.230 nan 0.000 0.434 250 K N -0.834 119.670 120.400 0.172 0.000 2.127 250 K HA -0.213 4.107 4.320 0.001 0.000 0.208 250 K C 2.084 178.715 176.600 0.052 0.000 1.047 250 K CA 1.533 57.904 56.287 0.140 0.000 0.927 250 K CB -0.324 32.238 32.500 0.103 0.000 0.716 250 K HN 0.359 nan 8.250 nan 0.000 0.450 251 L N 0.306 121.557 121.223 0.047 0.000 1.961 251 L HA -0.171 4.170 4.340 0.001 0.000 0.209 251 L C 2.508 179.387 176.870 0.014 0.000 1.075 251 L CA 1.793 56.648 54.840 0.025 0.000 0.749 251 L CB -1.171 40.907 42.059 0.031 0.000 0.890 251 L HN 0.214 nan 8.230 nan 0.000 0.433 252 A N -0.263 122.573 122.820 0.027 0.000 1.940 252 A HA -0.281 4.040 4.320 0.001 0.000 0.221 252 A C 2.176 179.747 177.584 -0.023 0.000 1.190 252 A CA 1.951 53.997 52.037 0.015 0.000 0.647 252 A CB -0.795 18.225 19.000 0.034 0.000 0.821 252 A HN 0.378 nan 8.150 nan 0.000 0.457 253 L N -0.092 121.108 121.223 -0.038 0.000 1.976 253 L HA -0.159 4.181 4.340 0.001 0.000 0.209 253 L C 2.503 179.290 176.870 -0.140 0.000 1.071 253 L CA 2.454 57.215 54.840 -0.131 0.000 0.746 253 L CB -0.664 41.302 42.059 -0.156 0.000 0.890 253 L HN 0.447 nan 8.230 nan 0.000 0.432 254 K N -0.961 119.390 120.400 -0.083 0.000 2.074 254 K HA -0.186 4.134 4.320 0.001 0.000 0.209 254 K C 1.853 178.426 176.600 -0.045 0.000 1.048 254 K CA 2.106 58.357 56.287 -0.060 0.000 0.926 254 K CB -0.344 32.135 32.500 -0.034 0.000 0.713 254 K HN 0.395 nan 8.250 nan 0.000 0.444 255 T N 2.663 117.198 114.554 -0.031 0.000 2.622 255 T HA -0.173 4.177 4.350 0.001 0.000 0.266 255 T C 1.866 176.554 174.700 -0.020 0.000 1.047 255 T CA 1.335 63.425 62.100 -0.017 0.000 1.159 255 T CB -0.269 68.597 68.868 -0.004 0.000 0.863 255 T HN 0.064 nan 8.240 nan 0.000 0.422 256 L N 1.221 122.428 121.223 -0.027 0.000 2.051 256 L HA -0.153 4.187 4.340 0.001 0.000 0.214 256 L C 2.506 179.367 176.870 -0.015 0.000 1.076 256 L CA 1.753 56.584 54.840 -0.015 0.000 0.758 256 L CB -1.205 40.839 42.059 -0.026 0.000 0.890 256 L HN 0.425 nan 8.230 nan 0.000 0.433 257 E N -0.450 119.722 120.200 -0.046 0.000 2.028 257 E HA -0.266 4.085 4.350 0.001 0.000 0.191 257 E C 2.302 178.888 176.600 -0.023 0.000 0.988 257 E CA 1.309 57.689 56.400 -0.033 0.000 0.799 257 E CB -0.063 29.609 29.700 -0.046 0.000 0.755 257 E HN 0.397 nan 8.360 nan 0.000 0.447 258 K N 0.209 120.594 120.400 -0.026 0.000 2.074 258 K HA -0.163 4.157 4.320 0.001 0.000 0.209 258 K C 1.670 178.263 176.600 -0.013 0.000 1.048 258 K CA 1.494 57.768 56.287 -0.021 0.000 0.926 258 K CB -0.250 32.239 32.500 -0.020 0.000 0.713 258 K HN 0.159 nan 8.250 nan 0.000 0.444 259 A N 0.492 123.308 122.820 -0.007 0.000 2.261 259 A HA 0.192 4.513 4.320 0.001 0.000 0.208 259 A C 0.906 178.491 177.584 0.002 0.000 1.223 259 A CA 0.661 52.698 52.037 -0.000 0.000 0.833 259 A CB -0.711 18.293 19.000 0.006 0.000 0.830 259 A HN 0.585 nan 8.150 nan 0.000 0.483 260 G N -1.686 107.114 108.800 0.000 0.000 2.350 260 G HA2 0.002 3.962 3.960 0.001 0.000 0.298 260 G HA3 0.002 3.962 3.960 0.001 0.000 0.298 260 G C 0.704 175.603 174.900 -0.002 0.000 1.037 260 G CA 0.466 45.567 45.100 0.002 0.000 1.074 260 G HN 1.431 nan 8.290 nan 0.000 0.511 261 A N -0.549 122.283 122.820 0.021 0.000 2.127 261 A HA 0.699 5.019 4.320 0.001 0.000 0.204 261 A C 1.046 178.676 177.584 0.077 0.000 1.243 261 A CA 1.256 53.317 52.037 0.039 0.000 0.887 261 A CB 0.333 19.397 19.000 0.106 0.000 0.933 261 A HN 1.537 nan 8.150 nan 0.000 0.479 262 I N -4.508 116.128 120.570 0.111 0.000 2.608 262 I HA 0.700 4.871 4.170 0.001 0.000 0.295 262 I C -0.865 175.347 176.117 0.159 0.000 1.049 262 I CA -1.183 60.235 61.300 0.197 0.000 1.063 262 I CB 1.707 39.859 38.000 0.254 0.000 1.248 262 I HN 0.089 nan 8.210 nan 0.000 0.424 263 Y N 3.160 123.469 120.300 0.015 0.000 2.361 263 Y HA 0.779 5.329 4.550 0.001 0.000 0.332 263 Y C 0.223 176.028 175.900 -0.159 0.000 1.101 263 Y CA -0.436 57.580 58.100 -0.138 0.000 1.137 263 Y CB 1.993 40.263 38.460 -0.317 0.000 1.207 263 Y HN 0.816 nan 8.280 nan 0.000 0.463 264 G N 4.344 112.631 108.800 -0.856 0.000 2.372 264 G HA2 0.404 4.364 3.960 0.001 0.000 0.323 264 G HA3 0.404 4.364 3.960 0.001 0.000 0.323 264 G C -2.177 172.170 174.900 -0.922 0.000 1.152 264 G CA -0.443 44.195 45.100 -0.771 0.000 0.906 264 G HN 0.604 nan 8.290 nan 0.000 0.460 265 Y N 3.552 123.481 120.300 -0.620 0.000 2.388 265 Y HA 0.384 4.934 4.550 0.001 0.000 0.328 265 Y C -1.843 173.811 175.900 -0.410 0.000 0.963 265 Y CA -1.825 56.022 58.100 -0.422 0.000 1.240 265 Y CB 2.504 40.619 38.460 -0.574 0.000 1.118 265 Y HN 0.407 nan 8.280 nan 0.000 0.484 266 P HA 0.262 nan 4.420 nan 0.000 0.286 266 P C -0.506 176.788 177.300 -0.011 0.000 1.292 266 P CA -0.554 62.460 63.100 -0.143 0.000 0.842 266 P CB 1.909 33.503 31.700 -0.177 0.000 1.207 267 V N 0.805 120.680 119.914 -0.064 0.000 2.726 267 V HA -0.121 3.999 4.120 0.001 0.000 0.304 267 V C 0.833 176.914 176.094 -0.020 0.000 1.115 267 V CA 0.996 63.289 62.300 -0.012 0.000 1.264 267 V CB -1.003 30.805 31.823 -0.024 0.000 0.867 267 V HN 0.273 nan 8.190 nan 0.000 0.498 268 L N 5.974 127.172 121.223 -0.040 0.000 2.329 268 L HA 0.628 4.968 4.340 0.001 0.000 0.279 268 L C 0.043 176.866 176.870 -0.078 0.000 1.014 268 L CA -0.578 54.203 54.840 -0.099 0.000 0.814 268 L CB 1.767 43.697 42.059 -0.214 0.000 1.257 268 L HN 0.632 nan 8.230 nan 0.000 0.424 269 K N 1.425 121.782 120.400 -0.072 0.000 2.400 269 K HA 0.376 4.696 4.320 0.001 0.000 0.246 269 K C -0.938 175.623 176.600 -0.065 0.000 0.995 269 K CA -0.986 55.268 56.287 -0.054 0.000 0.840 269 K CB 2.400 34.882 32.500 -0.031 0.000 1.293 269 K HN 0.372 nan 8.250 nan 0.000 0.445 270 E N 2.653 122.821 120.200 -0.054 0.000 2.259 270 E HA 0.043 4.393 4.350 0.001 0.000 0.281 270 E C 0.965 177.541 176.600 -0.039 0.000 1.037 270 E CA -0.036 56.334 56.400 -0.051 0.000 0.854 270 E CB 0.762 30.434 29.700 -0.046 0.000 1.051 270 E HN 0.588 nan 8.360 nan 0.000 0.409 271 I N 1.292 121.839 120.570 -0.038 0.000 2.761 271 I HA -0.177 3.994 4.170 0.001 0.000 0.266 271 I C 1.187 177.291 176.117 -0.022 0.000 1.239 271 I CA 1.083 62.366 61.300 -0.030 0.000 1.451 271 I CB -0.034 37.949 38.000 -0.027 0.000 1.096 271 I HN 0.099 nan 8.210 nan 0.000 0.465 272 R N 1.195 121.683 120.500 -0.020 0.000 2.659 272 R HA 0.264 4.604 4.340 0.001 0.000 0.418 272 R C 0.083 176.373 176.300 -0.017 0.000 1.076 272 R CA -0.172 55.919 56.100 -0.015 0.000 1.093 272 R CB -0.293 30.002 30.300 -0.009 0.000 1.400 272 R HN 0.268 nan 8.270 nan 0.000 0.583 273 N N -0.519 118.168 118.700 -0.022 0.000 2.681 273 N HA -0.177 4.564 4.740 0.001 0.000 0.250 273 N C 0.202 175.692 175.510 -0.033 0.000 1.133 273 N CA 1.227 54.263 53.050 -0.024 0.000 0.732 273 N CB -0.743 37.734 38.487 -0.016 0.000 1.107 273 N HN 0.449 nan 8.380 nan 0.000 0.559 274 G N 0.487 109.265 108.800 -0.037 0.000 2.491 274 G HA2 0.353 4.314 3.960 0.001 0.000 0.242 274 G HA3 0.353 4.314 3.960 0.001 0.000 0.242 274 G C 0.743 175.589 174.900 -0.091 0.000 1.266 274 G CA -0.411 44.658 45.100 -0.051 0.000 0.844 274 G HN 0.193 nan 8.290 nan 0.000 0.571 275 I N 0.698 121.178 120.570 -0.151 0.000 2.813 275 I HA 0.053 4.224 4.170 0.001 0.000 0.287 275 I C 0.460 176.440 176.117 -0.228 0.000 1.196 275 I CA 0.198 61.340 61.300 -0.264 0.000 1.421 275 I CB 1.038 38.722 38.000 -0.526 0.000 1.365 275 I HN -0.016 nan 8.210 nan 0.000 0.591 276 V N 5.075 124.875 119.914 -0.191 0.000 2.656 276 V HA 0.776 4.896 4.120 0.001 0.000 0.307 276 V C 0.036 176.079 176.094 -0.085 0.000 1.051 276 V CA -0.732 61.516 62.300 -0.087 0.000 0.893 276 V CB 1.750 33.581 31.823 0.013 0.000 0.999 276 V HN 0.912 nan 8.190 nan 0.000 0.426 277 A N 4.360 127.139 122.820 -0.069 0.000 2.414 277 A HA 0.937 5.258 4.320 0.001 0.000 0.306 277 A C -0.821 176.675 177.584 -0.148 0.000 1.054 277 A CA -0.623 51.367 52.037 -0.078 0.000 0.724 277 A CB 2.006 20.986 19.000 -0.034 0.000 1.267 277 A HN 0.984 nan 8.150 nan 0.000 0.418 278 Q N 0.159 119.746 119.800 -0.355 0.000 2.456 278 Q HA 0.859 5.200 4.340 0.001 0.000 0.284 278 Q C -1.989 173.529 176.000 -0.803 0.000 1.061 278 Q CA -0.631 54.803 55.803 -0.616 0.000 0.799 278 Q CB 1.868 29.980 28.738 -1.043 0.000 1.445 278 Q HN 0.489 nan 8.270 nan 0.000 0.411 279 F N -0.074 119.656 119.950 -0.368 0.000 2.588 279 F HA 0.471 4.999 4.527 0.001 0.000 0.314 279 F C -0.736 174.902 175.800 -0.270 0.000 1.134 279 F CA -0.417 57.422 58.000 -0.267 0.000 0.961 279 F CB 2.722 41.595 39.000 -0.212 0.000 1.239 279 F HN 0.738 nan 8.300 nan 0.000 0.448 280 E N 2.142 122.265 120.200 -0.129 0.000 2.317 280 E HA 0.517 4.867 4.350 0.001 0.000 0.270 280 E C -1.743 174.799 176.600 -0.096 0.000 0.885 280 E CA -0.759 55.598 56.400 -0.071 0.000 0.760 280 E CB 1.557 31.248 29.700 -0.015 0.000 1.227 280 E HN 0.564 nan 8.360 nan 0.000 0.434 281 H N 0.812 119.930 119.070 0.081 0.000 2.954 281 H HA 0.305 4.861 4.556 0.001 0.000 0.361 281 H C -1.020 174.346 175.328 0.063 0.000 1.122 281 H CA -0.496 55.596 56.048 0.073 0.000 1.217 281 H CB 2.048 31.849 29.762 0.065 0.000 1.776 281 H HN 0.407 nan 8.280 nan 0.000 0.533 282 T N 4.081 118.759 114.554 0.206 0.000 2.922 282 T HA 0.612 4.963 4.350 0.001 0.000 0.285 282 T C 0.694 175.443 174.700 0.081 0.000 1.005 282 T CA -0.510 61.655 62.100 0.108 0.000 1.061 282 T CB 0.522 69.440 68.868 0.083 0.000 1.007 282 T HN 0.527 nan 8.240 nan 0.000 0.502 283 I N -1.094 119.527 120.570 0.085 0.000 3.095 283 I HA 0.725 4.895 4.170 0.001 0.000 0.310 283 I C -1.647 174.529 176.117 0.098 0.000 1.196 283 I CA -1.441 59.907 61.300 0.079 0.000 0.985 283 I CB 2.056 40.112 38.000 0.094 0.000 1.250 283 I HN 0.506 nan 8.210 nan 0.000 0.446 284 I N 3.387 124.008 120.570 0.084 0.000 2.509 284 I HA 0.445 4.615 4.170 0.001 0.000 0.293 284 I C -0.721 175.455 176.117 0.100 0.000 1.020 284 I CA -1.184 60.173 61.300 0.094 0.000 1.088 284 I CB 2.205 40.241 38.000 0.060 0.000 1.267 284 I HN 0.310 nan 8.210 nan 0.000 0.430 285 V N 5.186 125.179 119.914 0.132 0.000 2.432 285 V HA 0.262 4.382 4.120 0.001 0.000 0.275 285 V C 0.051 176.193 176.094 0.079 0.000 1.043 285 V CA -0.361 62.004 62.300 0.109 0.000 0.925 285 V CB 1.334 33.243 31.823 0.143 0.000 0.985 285 V HN 0.692 nan 8.190 nan 0.000 0.466 286 E N 2.781 123.012 120.200 0.053 0.000 2.232 286 E HA 0.390 4.740 4.350 0.001 0.000 0.265 286 E C 0.795 177.415 176.600 0.033 0.000 1.001 286 E CA -0.661 55.762 56.400 0.039 0.000 0.870 286 E CB 1.340 31.056 29.700 0.026 0.000 1.175 286 E HN 0.534 nan 8.360 nan 0.000 0.407 287 K N 0.813 121.229 120.400 0.027 0.000 2.281 287 K HA -0.125 4.195 4.320 0.001 0.000 0.203 287 K C 0.311 176.920 176.600 0.015 0.000 1.046 287 K CA 1.198 57.497 56.287 0.021 0.000 0.938 287 K CB 0.180 32.691 32.500 0.017 0.000 0.737 287 K HN 0.402 nan 8.250 nan 0.000 0.458 288 D N -0.798 119.610 120.400 0.013 0.000 2.559 288 D HA 0.021 4.661 4.640 0.001 0.000 0.296 288 D C 0.877 177.182 176.300 0.009 0.000 1.118 288 D CA 0.539 54.544 54.000 0.009 0.000 0.967 288 D CB 0.527 41.331 40.800 0.007 0.000 1.607 288 D HN 0.134 nan 8.370 nan 0.000 0.493 289 S N 0.124 115.830 115.700 0.010 0.000 2.618 289 S HA 0.743 5.214 4.470 0.001 0.000 0.284 289 S C 0.028 174.637 174.600 0.014 0.000 1.102 289 S CA -0.427 57.779 58.200 0.009 0.000 0.984 289 S CB 1.535 64.739 63.200 0.005 0.000 1.280 289 S HN 0.016 nan 8.310 nan 0.000 0.525 290 V N -1.353 118.569 119.914 0.013 0.000 3.216 290 V HA 0.693 4.813 4.120 0.001 0.000 0.302 290 V C -1.128 174.973 176.094 0.012 0.000 1.286 290 V CA -1.195 61.118 62.300 0.021 0.000 1.048 290 V CB 1.193 33.031 31.823 0.025 0.000 1.081 290 V HN 1.137 nan 8.190 nan 0.000 0.442 291 I N -0.266 120.313 120.570 0.015 0.000 2.447 291 I HA 0.761 4.931 4.170 0.001 0.000 0.287 291 I C -0.447 175.662 176.117 -0.014 0.000 1.023 291 I CA -1.190 60.108 61.300 -0.004 0.000 1.083 291 I CB 1.980 39.978 38.000 -0.003 0.000 1.245 291 I HN 0.439 nan 8.210 nan 0.000 0.434 292 V N 2.972 122.853 119.914 -0.056 0.000 2.397 292 V HA 0.085 4.205 4.120 0.001 0.000 0.262 292 V C 1.658 177.697 176.094 -0.091 0.000 1.047 292 V CA 0.052 62.289 62.300 -0.106 0.000 1.003 292 V CB -0.029 31.630 31.823 -0.274 0.000 1.037 292 V HN 0.983 nan 8.190 nan 0.000 0.480 293 T N 0.700 115.233 114.554 -0.035 0.000 3.139 293 T HA -0.058 4.292 4.350 0.001 0.000 0.267 293 T C 0.734 175.423 174.700 -0.020 0.000 1.164 293 T CA 0.802 62.893 62.100 -0.015 0.000 1.075 293 T CB -0.726 68.153 68.868 0.018 0.000 0.904 293 T HN 0.877 nan 8.240 nan 0.000 0.540 294 T N -1.131 113.382 114.554 -0.068 0.000 2.840 294 T HA 0.591 4.941 4.350 0.001 0.000 0.287 294 T C -0.623 173.951 174.700 -0.211 0.000 0.991 294 T CA -0.675 61.403 62.100 -0.036 0.000 0.964 294 T CB 2.392 71.359 68.868 0.166 0.000 0.954 294 T HN 0.307 nan 8.240 nan 0.000 0.438 295 E N 0.000 120.170 120.200 -0.050 0.000 2.725 295 E HA 0.000 4.350 4.350 0.001 0.000 0.291 295 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 295 E CB 0.000 29.775 29.700 0.125 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440