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 1j31_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKVGYIQXEP KILELDKNYS KAEKLIKEAS KEGAKLVVLP ELFDTGYNFE DATA SEQUENCE SREEVFDVAQ QIPEGETTTF LXELARELGL YIVAGTAEKS GNYLYNSAVV DATA SEQUENCE VGPRGYIGKY RKIHLFYREK VFFEPGDLGF KVFDIGFAKV GVXICFDWFF DATA SEQUENCE PESARTLALK GAEIIAHPAN LVXPYAPRAX PIRALENRVY TITADRVGEE DATA SEQUENCE RGLKFIGKSL IASPKAEVLS IASETEEEIG VVEIDLNLAR NKRLNDXNDI DATA SEQUENCE FKDRREEYYF R 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.950 176.094 -0.240 0.000 1.182 2 V CA 0.000 62.129 62.300 -0.284 0.000 1.235 2 V CB 0.000 31.530 31.823 -0.488 0.000 1.184 3 K N 3.834 124.100 120.400 -0.223 0.000 2.205 3 K HA 0.752 5.074 4.320 0.003 0.000 0.279 3 K C -0.536 175.982 176.600 -0.138 0.000 1.027 3 K CA -0.285 55.903 56.287 -0.164 0.000 0.932 3 K CB 1.760 34.180 32.500 -0.133 0.000 1.032 3 K HN 0.893 nan 8.250 nan 0.000 0.466 4 V N -1.450 118.399 119.914 -0.109 0.000 3.130 4 V HA 0.963 5.085 4.120 0.003 0.000 0.310 4 V C -0.304 175.743 176.094 -0.078 0.000 1.158 4 V CA -0.727 61.541 62.300 -0.052 0.000 1.029 4 V CB 1.959 33.774 31.823 -0.013 0.000 1.057 4 V HN 0.855 nan 8.190 nan 0.000 0.436 5 G N 0.545 109.311 108.800 -0.058 0.000 2.623 5 G HA2 0.666 4.628 3.960 0.003 0.000 0.290 5 G HA3 0.666 4.628 3.960 0.003 0.000 0.290 5 G C -1.797 173.065 174.900 -0.062 0.000 1.437 5 G CA -0.393 44.616 45.100 -0.151 0.000 0.798 5 G HN 1.678 nan 8.290 nan 0.000 0.488 6 Y N -0.523 119.786 120.300 0.015 0.000 2.457 6 Y HA 0.822 5.374 4.550 0.003 0.000 0.333 6 Y C -0.318 175.582 175.900 -0.001 0.000 1.119 6 Y CA -2.386 55.721 58.100 0.012 0.000 1.143 6 Y CB 1.316 39.785 38.460 0.015 0.000 1.230 6 Y HN 0.267 nan 8.280 nan 0.000 0.469 7 I N 3.452 124.165 120.570 0.238 0.000 2.359 7 I HA 0.310 4.482 4.170 0.003 0.000 0.284 7 I C -0.122 176.095 176.117 0.166 0.000 1.018 7 I CA -0.637 60.754 61.300 0.152 0.000 1.173 7 I CB 0.852 38.874 38.000 0.037 0.000 1.326 7 I HN 0.881 nan 8.210 nan 0.000 0.462 11 P HA 0.085 nan 4.420 nan 0.000 0.269 11 P C -0.992 176.317 177.300 0.014 0.000 1.209 11 P CA -0.230 62.888 63.100 0.030 0.000 0.776 11 P CB 0.535 32.242 31.700 0.011 0.000 0.876 12 K N 2.910 123.310 120.400 0.000 0.000 2.240 12 K HA 0.341 4.663 4.320 0.003 0.000 0.271 12 K C 0.267 176.863 176.600 -0.007 0.000 1.018 12 K CA -0.838 55.451 56.287 0.003 0.000 0.874 12 K CB 0.857 33.352 32.500 -0.008 0.000 1.098 12 K HN 0.526 nan 8.250 nan 0.000 0.458 13 I N 4.657 125.236 120.570 0.015 0.000 2.821 13 I HA -0.235 3.937 4.170 0.003 0.000 0.294 13 I C 0.866 177.000 176.117 0.029 0.000 1.210 13 I CA 0.784 62.100 61.300 0.028 0.000 1.430 13 I CB -0.021 37.998 38.000 0.032 0.000 1.356 13 I HN 0.704 nan 8.210 nan 0.000 0.563 14 L N 4.687 125.937 121.223 0.044 0.000 5.051 14 L HA -0.250 4.092 4.340 0.003 0.000 0.432 14 L C 0.048 176.877 176.870 -0.068 0.000 1.055 14 L CA 0.603 55.444 54.840 0.003 0.000 1.095 14 L CB -1.763 40.307 42.059 0.018 0.000 1.957 14 L HN 0.685 nan 8.230 nan 0.000 0.727 15 E N 1.192 121.338 120.200 -0.091 0.000 2.282 15 E HA 0.263 4.615 4.350 0.003 0.000 0.247 15 E C 1.195 177.650 176.600 -0.241 0.000 1.113 15 E CA -0.464 55.860 56.400 -0.127 0.000 1.095 15 E CB 0.561 30.212 29.700 -0.082 0.000 1.328 15 E HN 0.348 nan 8.360 nan 0.000 0.463 16 L N 0.914 121.936 121.223 -0.334 0.000 1.990 16 L HA -0.252 4.090 4.340 0.003 0.000 0.213 16 L C 1.525 177.849 176.870 -0.911 0.000 1.072 16 L CA 1.591 56.022 54.840 -0.683 0.000 0.755 16 L CB -0.526 41.178 42.059 -0.592 0.000 0.889 16 L HN 0.406 nan 8.230 nan 0.000 0.432 17 D N 0.192 120.315 120.400 -0.462 0.000 2.117 17 D HA -0.157 4.485 4.640 0.003 0.000 0.197 17 D C 2.232 178.424 176.300 -0.180 0.000 0.987 17 D CA 1.150 55.003 54.000 -0.246 0.000 0.829 17 D CB -0.030 40.725 40.800 -0.075 0.000 0.961 17 D HN 0.338 nan 8.370 nan 0.000 0.460 18 K N 0.361 120.666 120.400 -0.158 0.000 2.097 18 K HA -0.062 4.260 4.320 0.003 0.000 0.206 18 K C 1.730 178.294 176.600 -0.060 0.000 1.049 18 K CA 0.692 56.933 56.287 -0.076 0.000 0.933 18 K CB 0.024 32.490 32.500 -0.057 0.000 0.717 18 K HN 0.057 nan 8.250 nan 0.000 0.442 19 N N 0.226 118.837 118.700 -0.149 0.000 2.270 19 N HA -0.119 4.623 4.740 0.003 0.000 0.181 19 N C 1.688 177.292 175.510 0.156 0.000 1.016 19 N CA 1.170 54.203 53.050 -0.028 0.000 0.870 19 N CB -0.256 38.137 38.487 -0.157 0.000 0.979 19 N HN 0.214 nan 8.380 nan 0.000 0.431 20 Y N 1.563 121.834 120.300 -0.049 0.000 2.200 20 Y HA 0.010 4.563 4.550 0.003 0.000 0.290 20 Y C 2.657 178.510 175.900 -0.078 0.000 1.137 20 Y CA 0.313 58.237 58.100 -0.293 0.000 1.163 20 Y CB -0.906 36.921 38.460 -1.055 0.000 0.988 20 Y HN -0.020 nan 8.280 nan 0.000 0.518 21 S N -0.101 115.662 115.700 0.104 0.000 2.370 21 S HA -0.222 4.250 4.470 0.003 0.000 0.226 21 S C 2.063 176.758 174.600 0.158 0.000 1.033 21 S CA 1.741 60.019 58.200 0.130 0.000 1.011 21 S CB -0.258 62.986 63.200 0.074 0.000 0.852 21 S HN 0.264 nan 8.310 nan 0.000 0.457 22 K N 2.293 122.778 120.400 0.143 0.000 2.057 22 K HA 0.125 4.448 4.320 0.003 0.000 0.206 22 K C 2.003 178.698 176.600 0.158 0.000 1.050 22 K CA 1.460 57.826 56.287 0.131 0.000 0.935 22 K CB -0.886 31.682 32.500 0.113 0.000 0.715 22 K HN 0.206 nan 8.250 nan 0.000 0.439 23 A N 0.902 123.860 122.820 0.230 0.000 1.883 23 A HA -0.227 4.095 4.320 0.003 0.000 0.217 23 A C 2.206 179.899 177.584 0.182 0.000 1.186 23 A CA 2.054 54.197 52.037 0.176 0.000 0.624 23 A CB -0.758 18.363 19.000 0.202 0.000 0.822 23 A HN 0.629 nan 8.150 nan 0.000 0.444 24 E N -0.049 120.345 120.200 0.324 0.000 2.051 24 E HA -0.272 4.080 4.350 0.003 0.000 0.192 24 E C 2.077 178.750 176.600 0.121 0.000 0.991 24 E CA 1.647 58.192 56.400 0.241 0.000 0.799 24 E CB -0.181 29.735 29.700 0.360 0.000 0.748 24 E HN 0.638 nan 8.360 nan 0.000 0.449 25 K N 0.354 120.825 120.400 0.118 0.000 2.032 25 K HA -0.172 4.150 4.320 0.003 0.000 0.209 25 K C 2.223 178.853 176.600 0.049 0.000 1.048 25 K CA 1.611 57.942 56.287 0.073 0.000 0.927 25 K CB -0.148 32.395 32.500 0.071 0.000 0.712 25 K HN 0.202 nan 8.250 nan 0.000 0.441 26 L N 0.648 121.903 121.223 0.052 0.000 2.109 26 L HA -0.095 4.247 4.340 0.003 0.000 0.207 26 L C 2.422 179.297 176.870 0.009 0.000 1.086 26 L CA 0.777 55.636 54.840 0.031 0.000 0.760 26 L CB -0.264 41.818 42.059 0.039 0.000 0.910 26 L HN 0.215 nan 8.230 nan 0.000 0.437 27 I N -0.191 120.381 120.570 0.004 0.000 2.315 27 I HA -0.268 3.904 4.170 0.003 0.000 0.248 27 I C 2.487 178.589 176.117 -0.026 0.000 1.117 27 I CA 1.290 62.575 61.300 -0.025 0.000 1.404 27 I CB -0.219 37.750 38.000 -0.052 0.000 1.071 27 I HN 0.218 nan 8.210 nan 0.000 0.419 28 K N 0.641 121.035 120.400 -0.010 0.000 2.097 28 K HA -0.189 4.133 4.320 0.003 0.000 0.206 28 K C 1.964 178.556 176.600 -0.015 0.000 1.049 28 K CA 1.357 57.636 56.287 -0.013 0.000 0.933 28 K CB -0.110 32.391 32.500 0.002 0.000 0.717 28 K HN 0.374 nan 8.250 nan 0.000 0.442 29 E N 0.476 120.671 120.200 -0.008 0.000 2.077 29 E HA -0.185 4.167 4.350 0.003 0.000 0.193 29 E C 2.034 178.618 176.600 -0.028 0.000 0.989 29 E CA 1.093 57.485 56.400 -0.013 0.000 0.800 29 E CB -0.090 29.606 29.700 -0.006 0.000 0.746 29 E HN 0.319 nan 8.360 nan 0.000 0.452 30 A N 0.818 123.618 122.820 -0.034 0.000 1.930 30 A HA -0.190 4.132 4.320 0.003 0.000 0.217 30 A C 2.239 179.793 177.584 -0.049 0.000 1.175 30 A CA 1.668 53.675 52.037 -0.051 0.000 0.627 30 A CB -0.568 18.398 19.000 -0.055 0.000 0.815 30 A HN 0.223 nan 8.150 nan 0.000 0.443 31 S N -0.266 115.409 115.700 -0.042 0.000 2.359 31 S HA -0.209 4.263 4.470 0.003 0.000 0.224 31 S C 2.007 176.583 174.600 -0.041 0.000 1.035 31 S CA 1.878 60.053 58.200 -0.042 0.000 1.018 31 S CB -0.334 62.841 63.200 -0.042 0.000 0.876 31 S HN 0.608 nan 8.310 nan 0.000 0.448 32 K N 0.535 120.914 120.400 -0.035 0.000 2.147 32 K HA -0.056 4.266 4.320 0.003 0.000 0.205 32 K C 1.877 178.455 176.600 -0.037 0.000 1.049 32 K CA 1.444 57.712 56.287 -0.032 0.000 0.936 32 K CB -0.131 32.354 32.500 -0.024 0.000 0.722 32 K HN 0.552 nan 8.250 nan 0.000 0.446 33 E N -0.569 119.605 120.200 -0.044 0.000 2.502 33 E HA -0.011 4.341 4.350 0.003 0.000 0.194 33 E C 0.786 177.350 176.600 -0.060 0.000 1.062 33 E CA 0.383 56.752 56.400 -0.051 0.000 0.867 33 E CB 0.387 30.052 29.700 -0.059 0.000 0.888 33 E HN 0.517 nan 8.360 nan 0.000 0.510 34 G N 1.215 109.979 108.800 -0.059 0.000 2.176 34 G HA2 -0.290 3.672 3.960 0.003 0.000 0.232 34 G HA3 -0.290 3.672 3.960 0.003 0.000 0.232 34 G C 0.416 175.268 174.900 -0.081 0.000 0.986 34 G CA -0.073 44.986 45.100 -0.069 0.000 0.643 34 G HN 0.450 nan 8.290 nan 0.000 0.522 35 A N 0.041 122.818 122.820 -0.073 0.000 2.540 35 A HA 0.574 4.896 4.320 0.003 0.000 0.239 35 A C 1.207 178.765 177.584 -0.044 0.000 1.061 35 A CA 1.265 53.262 52.037 -0.067 0.000 0.758 35 A CB 0.253 19.219 19.000 -0.057 0.000 0.991 35 A HN 0.414 nan 8.150 nan 0.000 0.502 36 K N 0.436 120.810 120.400 -0.042 0.000 2.360 36 K HA 0.225 4.547 4.320 0.003 0.000 0.196 36 K C -0.611 176.154 176.600 0.274 0.000 1.049 36 K CA 0.130 56.440 56.287 0.037 0.000 1.049 36 K CB 0.311 32.685 32.500 -0.210 0.000 0.881 36 K HN 0.562 nan 8.250 nan 0.000 0.542 37 L N 0.798 122.147 121.223 0.209 0.000 2.470 37 L HA 0.360 4.702 4.340 0.003 0.000 0.268 37 L C -1.270 175.667 176.870 0.113 0.000 0.964 37 L CA -0.952 54.034 54.840 0.244 0.000 0.839 37 L CB 2.103 44.336 42.059 0.289 0.000 1.276 37 L HN -0.115 nan 8.230 nan 0.000 0.403 38 V N 2.535 122.500 119.914 0.086 0.000 2.823 38 V HA 0.887 5.009 4.120 0.003 0.000 0.312 38 V C -1.039 175.086 176.094 0.051 0.000 1.072 38 V CA -0.732 61.593 62.300 0.042 0.000 0.937 38 V CB 1.848 33.671 31.823 -0.001 0.000 1.013 38 V HN 0.527 nan 8.190 nan 0.000 0.430 39 V N 4.806 124.759 119.914 0.065 0.000 2.448 39 V HA 0.555 4.678 4.120 0.003 0.000 0.295 39 V C -0.084 176.041 176.094 0.053 0.000 1.025 39 V CA -0.422 61.924 62.300 0.077 0.000 0.859 39 V CB 1.429 33.327 31.823 0.124 0.000 0.988 39 V HN 0.858 nan 8.190 nan 0.000 0.431 40 L N 5.743 126.969 121.223 0.006 0.000 2.358 40 L HA 0.575 4.918 4.340 0.003 0.000 0.268 40 L C -2.270 174.633 176.870 0.054 0.000 1.032 40 L CA -1.932 52.883 54.840 -0.041 0.000 0.805 40 L CB 2.225 44.111 42.059 -0.289 0.000 1.253 40 L HN 0.419 nan 8.230 nan 0.000 0.452 41 P HA 0.001 nan 4.420 nan 0.000 0.273 41 P C -0.983 176.416 177.300 0.166 0.000 1.250 41 P CA -0.438 62.711 63.100 0.082 0.000 0.793 41 P CB 0.382 32.106 31.700 0.039 0.000 1.011 42 E N 1.298 121.568 120.200 0.117 0.000 2.415 42 E HA -0.010 4.342 4.350 0.003 0.000 0.262 42 E C -0.043 176.674 176.600 0.195 0.000 1.038 42 E CA -0.247 56.258 56.400 0.174 0.000 0.921 42 E CB -0.271 29.526 29.700 0.161 0.000 0.950 42 E HN 0.325 nan 8.360 nan 0.000 0.438 43 L N 4.936 126.290 121.223 0.219 0.000 3.954 43 L HA -0.276 4.066 4.340 0.003 0.000 0.462 43 L C 0.807 177.750 176.870 0.121 0.000 1.195 43 L CA 0.293 55.243 54.840 0.183 0.000 0.739 43 L CB -1.837 40.370 42.059 0.246 0.000 1.599 43 L HN 0.643 nan 8.230 nan 0.000 0.838 44 F N 0.040 120.053 119.950 0.105 0.000 2.325 44 F HA -0.082 4.447 4.527 0.004 0.000 0.299 44 F C 1.971 177.810 175.800 0.065 0.000 1.090 44 F CA 1.213 59.257 58.000 0.073 0.000 1.392 44 F CB -0.210 38.850 39.000 0.099 0.000 1.053 44 F HN 0.391 nan 8.300 nan 0.000 0.521 45 D N 0.381 120.142 120.400 -1.066 0.000 2.183 45 D HA -0.126 4.516 4.640 0.003 0.000 0.205 45 D C 1.819 177.877 176.300 -0.403 0.000 0.962 45 D CA 1.847 55.283 54.000 -0.939 0.000 0.849 45 D CB -1.302 38.976 40.800 -0.869 0.000 0.978 45 D HN 0.457 nan 8.370 nan 0.000 0.488 46 T N -3.891 110.565 114.554 -0.163 0.000 3.014 46 T HA 0.463 4.815 4.350 0.003 0.000 0.250 46 T C 1.243 176.014 174.700 0.119 0.000 1.060 46 T CA 0.362 62.479 62.100 0.028 0.000 1.040 46 T CB 0.205 69.202 68.868 0.216 0.000 0.971 46 T HN 0.551 nan 8.240 nan 0.000 0.497 47 G N 0.628 109.459 108.800 0.052 0.000 2.728 47 G HA2 -0.163 3.799 3.960 0.003 0.000 0.294 47 G HA3 -0.163 3.799 3.960 0.003 0.000 0.294 47 G C -0.209 174.643 174.900 -0.079 0.000 1.342 47 G CA 0.041 45.144 45.100 0.005 0.000 0.866 47 G HN 0.392 nan 8.290 nan 0.000 0.534 48 Y N 0.282 120.360 120.300 -0.370 0.000 2.736 48 Y HA 0.386 4.938 4.550 0.003 0.000 0.272 48 Y C 1.665 177.118 175.900 -0.745 0.000 1.118 48 Y CA 0.706 58.532 58.100 -0.457 0.000 1.248 48 Y CB 0.509 38.956 38.460 -0.021 0.000 1.437 48 Y HN 0.518 nan 8.280 nan 0.000 0.481 49 N N 1.775 120.353 118.700 -0.203 0.000 3.178 49 N HA 0.093 4.835 4.740 0.003 0.000 0.300 49 N C -1.547 173.828 175.510 -0.226 0.000 1.242 49 N CA -0.086 52.926 53.050 -0.063 0.000 1.192 49 N CB -1.017 37.594 38.487 0.208 0.000 1.463 49 N HN 0.028 nan 8.380 nan 0.000 0.539 50 F N 0.360 120.257 119.950 -0.088 0.000 2.506 50 F HA 0.098 4.627 4.527 0.003 0.000 0.351 50 F C 2.002 177.726 175.800 -0.127 0.000 1.136 50 F CA -0.489 57.344 58.000 -0.278 0.000 1.298 50 F CB 0.654 39.158 39.000 -0.826 0.000 1.145 50 F HN 0.401 nan 8.300 nan 0.000 0.593 51 E N -0.366 119.896 120.200 0.103 0.000 2.400 51 E HA 0.136 4.488 4.350 0.003 0.000 0.195 51 E C -0.098 176.584 176.600 0.137 0.000 1.012 51 E CA 0.436 56.911 56.400 0.124 0.000 0.875 51 E CB 0.267 30.015 29.700 0.081 0.000 0.859 51 E HN 0.470 nan 8.360 nan 0.000 0.498 52 S N -0.578 115.141 115.700 0.031 0.000 2.570 52 S HA 0.358 4.830 4.470 0.003 0.000 0.270 52 S C 0.179 174.688 174.600 -0.151 0.000 1.149 52 S CA -0.892 57.345 58.200 0.063 0.000 0.837 52 S CB 2.173 65.379 63.200 0.011 0.000 1.124 52 S HN 0.113 nan 8.310 nan 0.000 0.465 53 R N 0.791 121.315 120.500 0.040 0.000 2.115 53 R HA -0.074 4.268 4.340 0.003 0.000 0.230 53 R C 1.584 177.766 176.300 -0.197 0.000 1.111 53 R CA 2.011 58.065 56.100 -0.077 0.000 0.976 53 R CB -0.279 30.074 30.300 0.088 0.000 0.870 53 R HN 0.782 nan 8.270 nan 0.000 0.445 54 E N 1.229 121.351 120.200 -0.130 0.000 2.110 54 E HA -0.256 4.096 4.350 0.003 0.000 0.193 54 E C 1.618 178.147 176.600 -0.119 0.000 0.988 54 E CA 1.828 58.167 56.400 -0.101 0.000 0.804 54 E CB -0.433 29.218 29.700 -0.082 0.000 0.745 54 E HN 0.779 nan 8.360 nan 0.000 0.458 55 E N 1.329 121.420 120.200 -0.182 0.000 2.150 55 E HA -0.096 4.256 4.350 0.003 0.000 0.193 55 E C 2.182 178.586 176.600 -0.328 0.000 0.985 55 E CA 1.218 57.509 56.400 -0.181 0.000 0.814 55 E CB -0.311 29.330 29.700 -0.099 0.000 0.752 55 E HN 0.142 nan 8.360 nan 0.000 0.466 56 V N -0.033 119.490 119.914 -0.651 0.000 2.535 56 V HA -0.105 4.017 4.120 0.003 0.000 0.246 56 V C 1.884 177.704 176.094 -0.456 0.000 1.045 56 V CA 1.188 62.940 62.300 -0.913 0.000 1.058 56 V CB -0.499 30.171 31.823 -1.922 0.000 0.689 56 V HN 0.372 nan 8.190 nan 0.000 0.461 57 F N 1.609 121.302 119.950 -0.428 0.000 2.161 57 F HA -0.160 4.369 4.527 0.003 0.000 0.300 57 F C 1.999 177.682 175.800 -0.194 0.000 1.089 57 F CA 2.272 60.111 58.000 -0.267 0.000 1.282 57 F CB -0.243 38.624 39.000 -0.223 0.000 1.010 57 F HN 0.281 nan 8.300 nan 0.000 0.485 58 D N -0.344 120.026 120.400 -0.049 0.000 2.310 58 D HA -0.098 4.544 4.640 0.003 0.000 0.212 58 D C 2.135 178.345 176.300 -0.150 0.000 0.965 58 D CA 1.589 55.546 54.000 -0.071 0.000 0.879 58 D CB -0.112 40.673 40.800 -0.025 0.000 0.921 58 D HN 0.403 nan 8.370 nan 0.000 0.510 59 V N -2.910 116.889 119.914 -0.193 0.000 3.635 59 V HA 0.469 4.591 4.120 0.003 0.000 0.266 59 V C 0.995 176.983 176.094 -0.177 0.000 1.316 59 V CA -0.168 62.035 62.300 -0.163 0.000 1.060 59 V CB -0.342 31.400 31.823 -0.136 0.000 0.820 59 V HN 0.008 nan 8.190 nan 0.000 0.447 60 A N 1.700 124.376 122.820 -0.240 0.000 2.498 60 A HA 0.471 4.793 4.320 0.003 0.000 0.239 60 A C 0.246 177.731 177.584 -0.166 0.000 1.068 60 A CA 0.229 52.152 52.037 -0.189 0.000 0.766 60 A CB 0.059 18.929 19.000 -0.218 0.000 1.003 60 A HN 0.561 nan 8.150 nan 0.000 0.497 61 Q N 0.971 120.727 119.800 -0.074 0.000 2.257 61 Q HA 0.273 4.616 4.340 0.003 0.000 0.262 61 Q C -0.174 175.808 176.000 -0.030 0.000 0.997 61 Q CA -0.642 55.133 55.803 -0.047 0.000 0.873 61 Q CB 1.553 30.298 28.738 0.011 0.000 1.312 61 Q HN 0.858 nan 8.270 nan 0.000 0.450 62 Q N 1.795 121.571 119.800 -0.040 0.000 2.340 62 Q HA 0.324 4.666 4.340 0.003 0.000 0.249 62 Q C -0.943 175.035 176.000 -0.036 0.000 0.957 62 Q CA -0.026 55.760 55.803 -0.028 0.000 0.882 62 Q CB 0.645 29.360 28.738 -0.038 0.000 1.235 62 Q HN 0.599 nan 8.270 nan 0.000 0.439 63 I N 5.404 125.947 120.570 -0.045 0.000 2.441 63 I HA 0.279 4.451 4.170 0.003 0.000 0.295 63 I C -1.702 174.283 176.117 -0.220 0.000 0.994 63 I CA -1.897 59.330 61.300 -0.123 0.000 1.144 63 I CB 2.243 40.211 38.000 -0.053 0.000 1.314 63 I HN 0.562 nan 8.210 nan 0.000 0.445 64 P HA 0.200 nan 4.420 nan 0.000 0.268 64 P C 0.378 177.521 177.300 -0.262 0.000 1.329 64 P CA 0.227 63.001 63.100 -0.543 0.000 0.899 64 P CB 0.476 31.435 31.700 -1.235 0.000 1.378 65 E N -0.034 120.068 120.200 -0.164 0.000 2.474 65 E HA 0.167 4.519 4.350 0.003 0.000 0.194 65 E C 1.386 177.952 176.600 -0.058 0.000 1.041 65 E CA -0.033 56.310 56.400 -0.094 0.000 0.874 65 E CB -0.181 29.477 29.700 -0.071 0.000 0.914 65 E HN 0.250 nan 8.360 nan 0.000 0.498 66 G N 0.395 109.164 108.800 -0.052 0.000 2.651 66 G HA2 -0.050 3.912 3.960 0.003 0.000 0.260 66 G HA3 -0.050 3.912 3.960 0.003 0.000 0.260 66 G C 0.635 175.534 174.900 -0.003 0.000 1.216 66 G CA -0.443 44.643 45.100 -0.023 0.000 0.913 66 G HN -0.031 nan 8.290 nan 0.000 0.535 67 E N -0.382 119.830 120.200 0.020 0.000 2.110 67 E HA -0.119 4.233 4.350 0.003 0.000 0.193 67 E C 2.753 179.335 176.600 -0.029 0.000 0.988 67 E CA 1.634 58.040 56.400 0.010 0.000 0.804 67 E CB -0.305 29.436 29.700 0.068 0.000 0.745 67 E HN 0.487 nan 8.360 nan 0.000 0.458 68 T N 0.557 115.161 114.554 0.084 0.000 2.708 68 T HA -0.101 4.251 4.350 0.003 0.000 0.266 68 T C 1.977 176.782 174.700 0.175 0.000 1.037 68 T CA 1.810 64.006 62.100 0.160 0.000 1.146 68 T CB -0.394 68.637 68.868 0.271 0.000 0.865 68 T HN 0.170 nan 8.240 nan 0.000 0.435 69 T N 1.746 116.365 114.554 0.108 0.000 2.821 69 T HA -0.084 4.268 4.350 0.003 0.000 0.267 69 T C 2.285 177.009 174.700 0.039 0.000 1.046 69 T CA 1.428 63.577 62.100 0.080 0.000 1.139 69 T CB -0.619 68.247 68.868 -0.004 0.000 0.871 69 T HN 0.375 nan 8.240 nan 0.000 0.454 70 T N 1.836 116.399 114.554 0.015 0.000 2.746 70 T HA -0.029 4.323 4.350 0.003 0.000 0.267 70 T C 1.540 176.244 174.700 0.007 0.000 1.039 70 T CA 1.056 63.156 62.100 0.001 0.000 1.142 70 T CB -0.496 68.369 68.868 -0.005 0.000 0.866 70 T HN 0.476 nan 8.240 nan 0.000 0.444 71 F N 1.699 121.554 119.950 -0.158 0.000 2.102 71 F HA 0.086 4.616 4.527 0.004 0.000 0.298 71 F C 0.859 176.597 175.800 -0.103 0.000 1.105 71 F CA 0.763 58.643 58.000 -0.200 0.000 1.239 71 F CB -0.365 38.347 39.000 -0.479 0.000 0.991 71 F HN 0.016 nan 8.300 nan 0.000 0.474 75 L N 1.576 122.603 121.223 -0.326 0.000 2.042 75 L HA -0.067 4.275 4.340 0.003 0.000 0.210 75 L C 2.706 179.456 176.870 -0.200 0.000 1.076 75 L CA 1.760 56.430 54.840 -0.284 0.000 0.749 75 L CB -0.515 41.303 42.059 -0.402 0.000 0.893 75 L HN 0.309 nan 8.230 nan 0.000 0.432 76 A N 0.161 122.861 122.820 -0.201 0.000 1.902 76 A HA -0.237 4.085 4.320 0.003 0.000 0.217 76 A C 2.449 179.928 177.584 -0.175 0.000 1.181 76 A CA 1.795 53.721 52.037 -0.186 0.000 0.623 76 A CB -0.556 18.331 19.000 -0.190 0.000 0.818 76 A HN 0.380 nan 8.150 nan 0.000 0.443 77 R N -0.086 120.327 120.500 -0.145 0.000 2.066 77 R HA -0.123 4.219 4.340 0.003 0.000 0.232 77 R C 1.871 178.113 176.300 -0.096 0.000 1.131 77 R CA 1.801 57.833 56.100 -0.113 0.000 0.955 77 R CB -0.260 29.987 30.300 -0.087 0.000 0.851 77 R HN 0.638 nan 8.270 nan 0.000 0.432 78 E N -0.027 120.117 120.200 -0.095 0.000 2.230 78 E HA -0.070 4.282 4.350 0.003 0.000 0.192 78 E C 1.825 178.382 176.600 -0.072 0.000 0.987 78 E CA 0.726 57.082 56.400 -0.074 0.000 0.841 78 E CB 0.221 29.881 29.700 -0.066 0.000 0.783 78 E HN 0.389 nan 8.360 nan 0.000 0.481 79 L N -0.661 120.509 121.223 -0.088 0.000 2.513 79 L HA 0.219 4.561 4.340 0.003 0.000 0.222 79 L C 1.064 177.887 176.870 -0.078 0.000 1.096 79 L CA 0.275 55.069 54.840 -0.077 0.000 0.857 79 L CB 0.323 42.334 42.059 -0.080 0.000 1.026 79 L HN 0.185 nan 8.230 nan 0.000 0.469 80 G N 1.611 110.350 108.800 -0.103 0.000 2.291 80 G HA2 -0.183 3.779 3.960 0.003 0.000 0.271 80 G HA3 -0.183 3.779 3.960 0.003 0.000 0.271 80 G C -0.472 174.359 174.900 -0.115 0.000 1.099 80 G CA 0.353 45.388 45.100 -0.108 0.000 0.919 80 G HN 0.232 nan 8.290 nan 0.000 0.496 81 L N -3.606 117.517 121.223 -0.167 0.000 2.502 81 L HA 0.947 5.289 4.340 0.003 0.000 0.253 81 L C -0.492 176.236 176.870 -0.238 0.000 1.070 81 L CA -2.848 51.930 54.840 -0.104 0.000 0.871 81 L CB 0.524 42.574 42.059 -0.014 0.000 1.487 81 L HN 0.001 nan 8.230 nan 0.000 0.408 82 Y N 0.332 120.665 120.300 0.055 0.000 2.420 82 Y HA 0.828 5.381 4.550 0.005 0.000 0.334 82 Y C -0.194 175.705 175.900 -0.002 0.000 1.094 82 Y CA -0.425 57.687 58.100 0.018 0.000 1.126 82 Y CB 1.861 40.337 38.460 0.026 0.000 1.217 82 Y HN 0.404 nan 8.280 nan 0.000 0.462 83 I N 2.577 123.210 120.570 0.104 0.000 2.582 83 I HA 0.455 4.627 4.170 0.003 0.000 0.292 83 I C -1.338 174.803 176.117 0.041 0.000 1.066 83 I CA -0.992 60.333 61.300 0.040 0.000 1.053 83 I CB 2.059 40.039 38.000 -0.033 0.000 1.241 83 I HN 0.197 nan 8.210 nan 0.000 0.421 84 V N 4.639 124.581 119.914 0.046 0.000 2.495 84 V HA 0.869 4.991 4.120 0.003 0.000 0.298 84 V C -0.227 175.911 176.094 0.073 0.000 1.031 84 V CA -0.375 61.959 62.300 0.056 0.000 0.871 84 V CB 1.647 33.517 31.823 0.079 0.000 0.988 84 V HN 0.852 nan 8.190 nan 0.000 0.432 85 A N 3.286 126.177 122.820 0.119 0.000 2.488 85 A HA 0.835 5.157 4.320 0.003 0.000 0.298 85 A C -0.021 177.741 177.584 0.296 0.000 1.044 85 A CA -0.154 51.989 52.037 0.176 0.000 0.693 85 A CB 1.649 20.737 19.000 0.147 0.000 1.272 85 A HN 1.091 nan 8.150 nan 0.000 0.402 86 G N 0.319 109.322 108.800 0.337 0.000 2.403 86 G HA2 0.534 4.496 3.960 0.003 0.000 0.259 86 G HA3 0.534 4.496 3.960 0.003 0.000 0.259 86 G C -0.099 175.015 174.900 0.356 0.000 1.244 86 G CA 0.605 45.896 45.100 0.317 0.000 0.849 86 G HN 1.205 nan 8.290 nan 0.000 0.532 87 T N -0.335 114.361 114.554 0.237 0.000 2.932 87 T HA 0.580 4.932 4.350 0.003 0.000 0.318 87 T C -0.262 174.523 174.700 0.142 0.000 1.265 87 T CA 0.049 62.248 62.100 0.165 0.000 1.036 87 T CB 1.252 70.236 68.868 0.193 0.000 1.209 87 T HN 1.179 nan 8.240 nan 0.000 0.484 88 A N 3.063 125.969 122.820 0.142 0.000 2.404 88 A HA 0.522 4.844 4.320 0.003 0.000 0.273 88 A C 0.224 177.904 177.584 0.161 0.000 1.144 88 A CA -0.284 51.884 52.037 0.218 0.000 0.806 88 A CB -0.017 19.122 19.000 0.233 0.000 1.080 88 A HN 0.803 nan 8.150 nan 0.000 0.509 89 E N 2.637 122.964 120.200 0.211 0.000 2.134 89 E HA 0.302 4.654 4.350 0.003 0.000 0.278 89 E C -0.454 176.254 176.600 0.180 0.000 0.959 89 E CA -0.535 55.972 56.400 0.179 0.000 0.783 89 E CB 0.679 30.507 29.700 0.215 0.000 1.095 89 E HN 0.598 nan 8.360 nan 0.000 0.399 90 K N 2.765 123.199 120.400 0.058 0.000 2.183 90 K HA 0.238 4.560 4.320 0.003 0.000 0.274 90 K C -1.195 175.456 176.600 0.085 0.000 1.009 90 K CA -0.374 55.905 56.287 -0.014 0.000 0.888 90 K CB 1.374 33.732 32.500 -0.237 0.000 1.078 90 K HN 0.320 nan 8.250 nan 0.000 0.459 91 S N 3.360 119.170 115.700 0.184 0.000 2.524 91 S HA 0.471 4.943 4.470 0.003 0.000 0.227 91 S C 0.131 174.870 174.600 0.232 0.000 1.304 91 S CA 0.304 58.640 58.200 0.227 0.000 1.185 91 S CB 0.283 63.707 63.200 0.373 0.000 1.104 91 S HN 1.103 nan 8.310 nan 0.000 0.475 92 G N 5.085 113.967 108.800 0.137 0.000 2.565 92 G HA2 -0.320 3.642 3.960 0.003 0.000 0.295 92 G HA3 -0.320 3.642 3.960 0.003 0.000 0.295 92 G C 0.533 175.491 174.900 0.095 0.000 1.165 92 G CA 0.464 45.628 45.100 0.107 0.000 0.977 92 G HN 0.622 nan 8.290 nan 0.000 0.546 93 N N 0.561 119.191 118.700 -0.117 0.000 2.398 93 N HA 0.195 4.937 4.740 0.003 0.000 0.188 93 N C 0.042 175.294 175.510 -0.429 0.000 1.122 93 N CA 0.616 53.484 53.050 -0.304 0.000 0.866 93 N CB 0.083 38.210 38.487 -0.600 0.000 0.970 93 N HN 0.455 nan 8.380 nan 0.000 0.462 94 Y N -0.055 120.339 120.300 0.158 0.000 2.453 94 Y HA 0.516 5.069 4.550 0.004 0.000 0.326 94 Y C 0.081 176.013 175.900 0.053 0.000 1.186 94 Y CA -0.918 57.204 58.100 0.038 0.000 1.200 94 Y CB 1.026 39.434 38.460 -0.086 0.000 1.247 94 Y HN -0.219 nan 8.280 nan 0.000 0.482 95 L N 1.753 123.033 121.223 0.095 0.000 2.386 95 L HA 0.508 4.850 4.340 0.003 0.000 0.271 95 L C -1.466 175.440 176.870 0.060 0.000 0.993 95 L CA -1.410 53.510 54.840 0.135 0.000 0.819 95 L CB 1.265 43.389 42.059 0.108 0.000 1.294 95 L HN 0.524 nan 8.230 nan 0.000 0.414 96 Y N 1.303 121.843 120.300 0.399 0.000 2.536 96 Y HA 0.435 4.988 4.550 0.004 0.000 0.347 96 Y C 0.274 176.195 175.900 0.035 0.000 1.000 96 Y CA -0.860 57.391 58.100 0.251 0.000 1.051 96 Y CB 1.726 40.233 38.460 0.078 0.000 1.259 96 Y HN 0.501 nan 8.280 nan 0.000 0.468 97 N N 1.544 120.096 118.700 -0.246 0.000 2.500 97 N HA 0.302 5.044 4.740 0.003 0.000 0.236 97 N C -1.335 174.099 175.510 -0.127 0.000 1.022 97 N CA 0.181 52.869 53.050 -0.603 0.000 0.935 97 N CB 0.573 38.532 38.487 -0.881 0.000 1.147 97 N HN 0.626 nan 8.380 nan 0.000 0.512 98 S N 1.013 116.715 115.700 0.002 0.000 2.715 98 S HA 0.920 5.392 4.470 0.003 0.000 0.307 98 S C -0.916 173.779 174.600 0.160 0.000 1.119 98 S CA -0.760 57.477 58.200 0.062 0.000 0.937 98 S CB 1.675 64.921 63.200 0.077 0.000 1.150 98 S HN 0.688 nan 8.310 nan 0.000 0.521 99 A N 1.027 123.971 122.820 0.208 0.000 2.422 99 A HA 0.755 5.077 4.320 0.003 0.000 0.302 99 A C -0.615 177.083 177.584 0.190 0.000 1.041 99 A CA -0.767 51.418 52.037 0.247 0.000 0.708 99 A CB 0.961 20.157 19.000 0.327 0.000 1.257 99 A HN 1.001 nan 8.150 nan 0.000 0.414 100 V N 0.172 120.187 119.914 0.169 0.000 2.630 100 V HA 0.890 5.012 4.120 0.003 0.000 0.305 100 V C -0.443 175.659 176.094 0.013 0.000 1.046 100 V CA -0.737 61.639 62.300 0.127 0.000 0.934 100 V CB 1.403 33.354 31.823 0.213 0.000 1.003 100 V HN 0.688 nan 8.190 nan 0.000 0.451 101 V N 4.712 124.534 119.914 -0.154 0.000 2.444 101 V HA 0.745 4.867 4.120 0.003 0.000 0.294 101 V C -0.000 175.998 176.094 -0.159 0.000 1.022 101 V CA -0.163 61.992 62.300 -0.241 0.000 0.850 101 V CB 1.383 32.827 31.823 -0.632 0.000 0.992 101 V HN 1.146 nan 8.190 nan 0.000 0.426 102 V N 1.911 121.805 119.914 -0.033 0.000 3.040 102 V HA 1.132 5.254 4.120 0.003 0.000 0.312 102 V C 0.057 176.151 176.094 0.000 0.000 1.115 102 V CA -0.159 62.138 62.300 -0.005 0.000 0.998 102 V CB 1.785 33.622 31.823 0.023 0.000 1.042 102 V HN 0.989 nan 8.190 nan 0.000 0.433 103 G N 0.631 109.389 108.800 -0.071 0.000 2.921 103 G HA2 0.687 4.649 3.960 0.003 0.000 0.291 103 G HA3 0.687 4.649 3.960 0.003 0.000 0.291 103 G C -2.670 172.032 174.900 -0.331 0.000 1.370 103 G CA -1.124 43.766 45.100 -0.350 0.000 0.847 103 G HN 0.500 nan 8.290 nan 0.000 0.532 104 P HA -0.049 nan 4.420 nan 0.000 0.221 104 P C 1.460 178.681 177.300 -0.131 0.000 1.145 104 P CA 0.824 63.770 63.100 -0.258 0.000 0.795 104 P CB 0.296 31.841 31.700 -0.258 0.000 0.775 105 R N -1.425 119.019 120.500 -0.092 0.000 2.362 105 R HA 0.438 4.780 4.340 0.003 0.000 0.227 105 R C 1.221 177.516 176.300 -0.008 0.000 0.905 105 R CA 0.496 56.578 56.100 -0.030 0.000 1.067 105 R CB -0.021 30.281 30.300 0.003 0.000 1.078 105 R HN 0.198 nan 8.270 nan 0.000 0.516 106 G N 0.268 109.059 108.800 -0.015 0.000 2.298 106 G HA2 -0.213 3.749 3.960 0.003 0.000 0.309 106 G HA3 -0.213 3.749 3.960 0.003 0.000 0.309 106 G C -1.560 173.384 174.900 0.075 0.000 1.279 106 G CA -0.791 44.329 45.100 0.033 0.000 1.042 106 G HN 0.086 nan 8.290 nan 0.000 0.480 107 Y N 0.866 121.155 120.300 -0.017 0.000 2.526 107 Y HA 0.555 5.108 4.550 0.005 0.000 0.330 107 Y C 1.494 177.392 175.900 -0.003 0.000 1.156 107 Y CA 0.622 58.712 58.100 -0.016 0.000 1.419 107 Y CB 0.356 38.811 38.460 -0.009 0.000 1.250 107 Y HN 0.473 nan 8.280 nan 0.000 0.540 108 I N 3.632 123.843 120.570 -0.597 0.000 3.300 108 I HA 0.347 4.519 4.170 0.003 0.000 0.279 108 I C 1.105 176.754 176.117 -0.780 0.000 1.172 108 I CA 0.686 61.688 61.300 -0.496 0.000 1.431 108 I CB 0.369 38.225 38.000 -0.240 0.000 1.240 108 I HN 0.798 nan 8.210 nan 0.000 0.453 109 G N 1.149 109.218 108.800 -1.218 0.000 2.315 109 G HA2 0.344 4.306 3.960 0.003 0.000 0.294 109 G HA3 0.344 4.306 3.960 0.003 0.000 0.294 109 G C -1.862 172.767 174.900 -0.453 0.000 1.300 109 G CA -0.672 43.958 45.100 -0.783 0.000 0.843 109 G HN 0.105 nan 8.290 nan 0.000 0.527 110 K N -1.609 118.796 120.400 0.008 0.000 2.509 110 K HA 0.765 5.087 4.320 0.003 0.000 0.266 110 K C -2.052 174.738 176.600 0.315 0.000 0.987 110 K CA -1.124 55.244 56.287 0.135 0.000 0.868 110 K CB 2.764 35.389 32.500 0.209 0.000 1.421 110 K HN 0.878 nan 8.250 nan 0.000 0.444 111 Y N 0.753 121.144 120.300 0.152 0.000 2.477 111 Y HA 0.498 5.050 4.550 0.004 0.000 0.347 111 Y C -1.437 174.501 175.900 0.064 0.000 0.981 111 Y CA -0.884 57.303 58.100 0.143 0.000 1.033 111 Y CB 2.301 40.896 38.460 0.224 0.000 1.245 111 Y HN 0.656 nan 8.280 nan 0.000 0.455 112 R N 4.553 124.480 120.500 -0.956 0.000 2.393 112 R HA 0.294 4.636 4.340 0.003 0.000 0.315 112 R C -0.901 174.781 176.300 -1.030 0.000 0.952 112 R CA -1.132 54.538 56.100 -0.717 0.000 0.842 112 R CB 1.569 31.583 30.300 -0.476 0.000 1.163 112 R HN 0.642 nan 8.270 nan 0.000 0.450 113 K N 3.776 123.861 120.400 -0.524 0.000 2.440 113 K HA -0.084 4.238 4.320 0.003 0.000 0.275 113 K C 0.967 177.492 176.600 -0.124 0.000 1.082 113 K CA 0.064 56.266 56.287 -0.141 0.000 1.135 113 K CB 0.429 32.996 32.500 0.111 0.000 0.864 113 K HN 0.520 nan 8.250 nan 0.000 0.479 114 I N 3.373 123.879 120.570 -0.107 0.000 2.333 114 I HA -0.141 4.031 4.170 0.003 0.000 0.246 114 I C 0.395 176.337 176.117 -0.291 0.000 1.106 114 I CA 1.084 62.197 61.300 -0.312 0.000 1.411 114 I CB -0.669 36.971 38.000 -0.600 0.000 1.082 114 I HN 0.607 nan 8.210 nan 0.000 0.420 115 H N 1.211 120.343 119.070 0.104 0.000 2.690 115 H HA 0.453 5.011 4.556 0.003 0.000 0.280 115 H C -0.144 175.434 175.328 0.417 0.000 1.138 115 H CA -0.465 55.649 56.048 0.111 0.000 1.241 115 H CB 0.507 30.165 29.762 -0.174 0.000 1.394 115 H HN 0.001 nan 8.280 nan 0.000 0.489 116 L N 2.525 124.006 121.223 0.429 0.000 2.439 116 L HA 0.129 4.471 4.340 0.003 0.000 0.269 116 L C -0.163 177.036 176.870 0.549 0.000 1.179 116 L CA -0.158 54.948 54.840 0.445 0.000 0.828 116 L CB 0.390 42.620 42.059 0.285 0.000 1.106 116 L HN 0.453 nan 8.230 nan 0.000 0.467 117 F N 2.808 122.934 119.950 0.294 0.000 2.444 117 F HA 0.354 4.883 4.527 0.004 0.000 0.342 117 F C 0.356 176.259 175.800 0.172 0.000 1.121 117 F CA -0.428 57.586 58.000 0.022 0.000 0.997 117 F CB 0.515 39.467 39.000 -0.081 0.000 1.130 117 F HN 0.431 nan 8.300 nan 0.000 0.454 118 Y N 3.608 123.456 120.300 -0.753 0.000 2.790 118 Y HA -0.469 4.083 4.550 0.003 0.000 0.466 118 Y C 1.868 177.637 175.900 -0.219 0.000 1.130 118 Y CA 2.025 59.775 58.100 -0.584 0.000 2.703 118 Y CB -0.599 37.338 38.460 -0.872 0.000 1.159 118 Y HN 0.697 nan 8.280 nan 0.000 0.625 119 R N 0.923 121.191 120.500 -0.386 0.000 2.328 119 R HA -0.097 4.245 4.340 0.003 0.000 0.207 119 R C 1.792 177.937 176.300 -0.258 0.000 1.056 119 R CA 1.092 56.954 56.100 -0.397 0.000 1.016 119 R CB -0.302 29.847 30.300 -0.251 0.000 0.872 119 R HN 0.610 nan 8.270 nan 0.000 0.471 120 E N 0.695 120.944 120.200 0.082 0.000 2.204 120 E HA -0.191 4.162 4.350 0.003 0.000 0.195 120 E C 1.354 178.039 176.600 0.141 0.000 0.990 120 E CA 1.013 57.618 56.400 0.343 0.000 0.821 120 E CB 0.093 30.096 29.700 0.506 0.000 0.750 120 E HN 0.275 nan 8.360 nan 0.000 0.477 121 K N 0.287 120.668 120.400 -0.032 0.000 2.360 121 K HA -0.082 4.240 4.320 0.003 0.000 0.201 121 K C 1.828 178.303 176.600 -0.209 0.000 1.046 121 K CA 0.648 56.894 56.287 -0.068 0.000 0.945 121 K CB 0.194 32.645 32.500 -0.082 0.000 0.750 121 K HN 0.020 nan 8.250 nan 0.000 0.464 122 V N 0.310 119.935 119.914 -0.481 0.000 2.788 122 V HA -0.125 3.997 4.120 0.003 0.000 0.251 122 V C 1.322 177.059 176.094 -0.595 0.000 1.068 122 V CA 1.433 63.343 62.300 -0.650 0.000 1.090 122 V CB -0.321 30.881 31.823 -1.035 0.000 0.710 122 V HN 0.158 nan 8.190 nan 0.000 0.467 123 F N -2.033 117.812 119.950 -0.175 0.000 2.514 123 F HA 0.425 4.954 4.527 0.003 0.000 0.281 123 F C 0.744 176.277 175.800 -0.444 0.000 1.060 123 F CA -0.927 56.834 58.000 -0.399 0.000 1.397 123 F CB -0.324 38.246 39.000 -0.717 0.000 1.129 123 F HN -0.026 nan 8.300 nan 0.000 0.620 124 F N 1.008 121.043 119.950 0.142 0.000 2.458 124 F HA 0.445 4.975 4.527 0.004 0.000 0.330 124 F C 0.537 176.313 175.800 -0.040 0.000 1.082 124 F CA -1.428 56.603 58.000 0.053 0.000 0.995 124 F CB 0.621 39.692 39.000 0.119 0.000 1.170 124 F HN -0.282 nan 8.300 nan 0.000 0.478 125 E N 2.222 122.435 120.200 0.021 0.000 2.343 125 E HA 0.286 4.638 4.350 0.003 0.000 0.269 125 E C -2.427 174.202 176.600 0.048 0.000 1.047 125 E CA -2.128 54.215 56.400 -0.095 0.000 0.874 125 E CB 0.427 29.877 29.700 -0.418 0.000 1.033 125 E HN 0.190 nan 8.360 nan 0.000 0.409 126 P HA 0.051 nan 4.420 nan 0.000 0.269 126 P C 0.102 177.470 177.300 0.113 0.000 1.209 126 P CA -0.047 63.096 63.100 0.072 0.000 0.776 126 P CB 0.488 32.198 31.700 0.016 0.000 0.876 127 G N 1.906 110.719 108.800 0.022 0.000 2.484 127 G HA2 0.179 4.141 3.960 0.003 0.000 0.235 127 G HA3 0.179 4.141 3.960 0.003 0.000 0.235 127 G C 0.084 174.899 174.900 -0.143 0.000 1.282 127 G CA -0.256 44.785 45.100 -0.098 0.000 0.857 127 G HN 0.622 nan 8.290 nan 0.000 0.571 128 D N 0.479 120.764 120.400 -0.191 0.000 2.594 128 D HA -0.004 4.638 4.640 0.003 0.000 0.256 128 D C 1.307 177.502 176.300 -0.175 0.000 1.393 128 D CA -0.197 53.709 54.000 -0.157 0.000 0.797 128 D CB -0.328 40.421 40.800 -0.085 0.000 1.110 128 D HN 0.374 nan 8.370 nan 0.000 0.495 129 L N -0.035 121.058 121.223 -0.217 0.000 2.640 129 L HA 0.472 4.814 4.340 0.003 0.000 0.230 129 L C 1.218 178.022 176.870 -0.110 0.000 1.123 129 L CA 0.222 54.976 54.840 -0.143 0.000 0.900 129 L CB -0.128 41.862 42.059 -0.115 0.000 1.146 129 L HN 0.276 nan 8.230 nan 0.000 0.484 130 G N 0.590 109.280 108.800 -0.182 0.000 2.741 130 G HA2 -0.271 3.691 3.960 0.003 0.000 0.222 130 G HA3 -0.271 3.691 3.960 0.003 0.000 0.222 130 G C -0.717 174.082 174.900 -0.167 0.000 1.364 130 G CA -0.720 44.269 45.100 -0.185 0.000 0.866 130 G HN -0.022 nan 8.290 nan 0.000 0.555 131 F N 1.682 121.696 119.950 0.107 0.000 2.371 131 F HA 0.548 5.077 4.527 0.003 0.000 0.363 131 F C 1.076 176.854 175.800 -0.036 0.000 1.122 131 F CA -0.124 57.915 58.000 0.064 0.000 1.129 131 F CB 1.556 40.553 39.000 -0.006 0.000 1.173 131 F HN 0.354 nan 8.300 nan 0.000 0.489 132 K N 2.273 122.713 120.400 0.067 0.000 2.156 132 K HA 0.757 5.079 4.320 0.003 0.000 0.250 132 K C -1.092 175.233 176.600 -0.458 0.000 0.955 132 K CA -0.953 55.191 56.287 -0.238 0.000 0.855 132 K CB 2.445 34.729 32.500 -0.360 0.000 1.101 132 K HN 0.249 nan 8.250 nan 0.000 0.434 133 V N 3.348 122.921 119.914 -0.568 0.000 2.495 133 V HA 0.460 4.582 4.120 0.003 0.000 0.298 133 V C -1.021 174.682 176.094 -0.651 0.000 1.031 133 V CA -0.784 61.253 62.300 -0.438 0.000 0.871 133 V CB 0.819 32.528 31.823 -0.189 0.000 0.988 133 V HN 0.531 nan 8.190 nan 0.000 0.432 134 F N 1.624 121.542 119.950 -0.053 0.000 2.522 134 F HA 0.489 5.019 4.527 0.004 0.000 0.324 134 F C 0.176 175.893 175.800 -0.139 0.000 1.077 134 F CA -0.930 57.019 58.000 -0.085 0.000 0.944 134 F CB 1.415 40.365 39.000 -0.084 0.000 1.175 134 F HN 0.404 nan 8.300 nan 0.000 0.468 135 D N 3.148 123.569 120.400 0.035 0.000 2.316 135 D HA 0.243 4.885 4.640 0.003 0.000 0.245 135 D C 0.252 176.427 176.300 -0.208 0.000 1.171 135 D CA -0.132 53.812 54.000 -0.094 0.000 0.856 135 D CB 0.641 41.407 40.800 -0.056 0.000 1.090 135 D HN 0.556 nan 8.370 nan 0.000 0.476 136 I N 1.168 121.445 120.570 -0.487 0.000 3.654 136 I HA 0.492 4.664 4.170 0.003 0.000 0.337 136 I C 1.106 176.626 176.117 -0.995 0.000 1.568 136 I CA -0.437 60.240 61.300 -1.037 0.000 1.115 136 I CB 0.222 37.266 38.000 -1.593 0.000 1.300 136 I HN 0.511 nan 8.210 nan 0.000 0.471 137 G N 3.355 111.897 108.800 -0.430 0.000 4.655 137 G HA2 -0.438 3.524 3.960 0.003 0.000 0.220 137 G HA3 -0.438 3.524 3.960 0.003 0.000 0.220 137 G C 0.541 175.364 174.900 -0.128 0.000 1.403 137 G CA 0.828 45.826 45.100 -0.170 0.000 0.931 137 G HN 0.647 nan 8.290 nan 0.000 0.654 138 F N 1.573 121.466 119.950 -0.094 0.000 2.789 138 F HA 0.792 5.320 4.527 0.002 0.000 0.300 138 F C 0.824 176.578 175.800 -0.077 0.000 1.132 138 F CA 0.316 58.278 58.000 -0.063 0.000 1.404 138 F CB -0.107 38.867 39.000 -0.043 0.000 1.114 138 F HN 1.084 nan 8.300 nan 0.000 0.584 139 A N 0.104 122.609 122.820 -0.525 0.000 2.564 139 A HA 0.610 4.932 4.320 0.003 0.000 0.291 139 A C -1.310 176.084 177.584 -0.315 0.000 1.102 139 A CA -1.205 50.648 52.037 -0.306 0.000 0.660 139 A CB 0.997 19.858 19.000 -0.233 0.000 1.283 139 A HN 0.121 nan 8.150 nan 0.000 0.430 140 K N 0.483 120.787 120.400 -0.159 0.000 2.274 140 K HA 0.570 4.892 4.320 0.003 0.000 0.262 140 K C -1.495 175.062 176.600 -0.072 0.000 0.961 140 K CA -0.563 55.655 56.287 -0.116 0.000 0.833 140 K CB 2.140 34.602 32.500 -0.063 0.000 1.102 140 K HN 0.490 nan 8.250 nan 0.000 0.436 141 V N 2.500 122.387 119.914 -0.045 0.000 2.448 141 V HA 0.583 4.705 4.120 0.003 0.000 0.295 141 V C -0.187 175.970 176.094 0.106 0.000 1.025 141 V CA -0.314 62.004 62.300 0.029 0.000 0.859 141 V CB 1.463 33.296 31.823 0.017 0.000 0.988 141 V HN 0.876 nan 8.190 nan 0.000 0.431 142 G N 4.923 113.770 108.800 0.078 0.000 2.412 142 G HA2 0.621 4.583 3.960 0.003 0.000 0.318 142 G HA3 0.621 4.583 3.960 0.003 0.000 0.318 142 G C -0.908 174.058 174.900 0.110 0.000 1.146 142 G CA -0.389 44.751 45.100 0.066 0.000 0.882 142 G HN 0.829 nan 8.290 nan 0.000 0.501 146 C N 4.140 123.754 119.300 0.523 0.000 0.714 146 C HA -0.372 4.090 4.460 0.003 0.000 0.043 146 C C 2.148 177.630 174.990 0.820 0.000 0.334 146 C CA 1.989 61.338 59.018 0.551 0.000 0.563 146 C CB -1.389 26.582 27.740 0.385 0.000 3.211 146 C HN 0.931 nan 8.230 nan 0.000 1.110 147 F N 2.535 122.731 119.950 0.410 0.000 2.271 147 F HA -0.070 4.460 4.527 0.004 0.000 0.302 147 F C 1.909 177.863 175.800 0.258 0.000 1.063 147 F CA 2.441 60.562 58.000 0.202 0.000 1.362 147 F CB -0.718 38.410 39.000 0.214 0.000 1.060 147 F HN 0.495 nan 8.300 nan 0.000 0.521 148 D N 0.091 120.746 120.400 0.426 0.000 2.265 148 D HA -0.252 4.390 4.640 0.003 0.000 0.208 148 D C 2.305 178.691 176.300 0.144 0.000 0.977 148 D CA 1.427 55.649 54.000 0.369 0.000 0.871 148 D CB -0.781 40.358 40.800 0.565 0.000 0.925 148 D HN 0.677 nan 8.370 nan 0.000 0.485 149 W N 0.245 121.628 121.300 0.140 0.000 2.392 149 W HA -0.157 4.505 4.660 0.002 0.000 0.279 149 W C 1.630 178.101 176.519 -0.080 0.000 1.225 149 W CA -0.072 57.254 57.345 -0.031 0.000 1.233 149 W CB -1.315 28.157 29.460 0.019 0.000 1.122 149 W HN -0.118 nan 8.180 nan 0.000 0.561 150 F N 1.319 120.455 119.950 -1.356 0.000 2.216 150 F HA 0.026 4.555 4.527 0.004 0.000 0.300 150 F C 0.520 175.631 175.800 -1.149 0.000 1.085 150 F CA 0.869 57.822 58.000 -1.744 0.000 1.326 150 F CB -0.439 37.367 39.000 -1.991 0.000 1.027 150 F HN -0.357 nan 8.300 nan 0.000 0.497 151 F N 2.328 121.946 119.950 -0.553 0.000 2.390 151 F HA 0.286 4.814 4.527 0.003 0.000 0.361 151 F C -1.239 174.387 175.800 -0.289 0.000 1.124 151 F CA -2.871 54.885 58.000 -0.406 0.000 1.149 151 F CB 0.099 38.758 39.000 -0.568 0.000 1.160 151 F HN -0.179 nan 8.300 nan 0.000 0.501 152 P HA -0.208 nan 4.420 nan 0.000 0.218 152 P C 0.755 178.014 177.300 -0.067 0.000 1.146 152 P CA 1.451 64.495 63.100 -0.095 0.000 0.813 152 P CB 0.311 31.952 31.700 -0.099 0.000 0.778 153 E N -0.051 120.142 120.200 -0.011 0.000 2.265 153 E HA -0.103 4.249 4.350 0.003 0.000 0.196 153 E C 2.209 178.661 176.600 -0.247 0.000 0.996 153 E CA 1.161 57.534 56.400 -0.045 0.000 0.832 153 E CB -0.585 29.134 29.700 0.033 0.000 0.756 153 E HN 0.292 nan 8.360 nan 0.000 0.491 154 S N 0.619 116.126 115.700 -0.322 0.000 2.335 154 S HA -0.160 4.312 4.470 0.003 0.000 0.216 154 S C 2.172 176.371 174.600 -0.668 0.000 1.032 154 S CA 1.049 58.733 58.200 -0.860 0.000 1.000 154 S CB -0.497 62.468 63.200 -0.393 0.000 0.928 154 S HN 0.439 nan 8.310 nan 0.000 0.434 155 A N 1.784 124.411 122.820 -0.321 0.000 1.933 155 A HA -0.112 4.210 4.320 0.003 0.000 0.218 155 A C 2.074 179.562 177.584 -0.161 0.000 1.175 155 A CA 1.815 53.730 52.037 -0.203 0.000 0.628 155 A CB -0.550 18.382 19.000 -0.114 0.000 0.814 155 A HN 0.300 nan 8.150 nan 0.000 0.444 156 R N -0.081 120.327 120.500 -0.154 0.000 2.083 156 R HA -0.088 4.254 4.340 0.003 0.000 0.237 156 R C 2.112 178.329 176.300 -0.139 0.000 1.137 156 R CA 2.540 58.576 56.100 -0.107 0.000 0.951 156 R CB -1.468 28.782 30.300 -0.083 0.000 0.851 156 R HN 0.447 nan 8.270 nan 0.000 0.434 157 T N 1.138 115.573 114.554 -0.199 0.000 2.746 157 T HA -0.074 4.278 4.350 0.003 0.000 0.267 157 T C 1.765 176.399 174.700 -0.110 0.000 1.039 157 T CA 1.528 63.535 62.100 -0.155 0.000 1.142 157 T CB -0.181 68.586 68.868 -0.168 0.000 0.866 157 T HN 0.137 nan 8.240 nan 0.000 0.444 158 L N 0.659 121.794 121.223 -0.146 0.000 2.017 158 L HA -0.072 4.270 4.340 0.003 0.000 0.208 158 L C 3.062 179.924 176.870 -0.013 0.000 1.073 158 L CA 1.281 56.083 54.840 -0.064 0.000 0.745 158 L CB -0.676 41.337 42.059 -0.076 0.000 0.894 158 L HN 0.234 nan 8.230 nan 0.000 0.432 159 A N 0.026 122.853 122.820 0.013 0.000 1.902 159 A HA -0.153 4.169 4.320 0.003 0.000 0.217 159 A C 2.227 179.920 177.584 0.181 0.000 1.181 159 A CA 1.375 53.500 52.037 0.146 0.000 0.623 159 A CB -0.709 18.437 19.000 0.243 0.000 0.818 159 A HN 0.367 nan 8.150 nan 0.000 0.443 160 L N -0.955 120.229 121.223 -0.065 0.000 2.201 160 L HA -0.113 4.229 4.340 0.003 0.000 0.212 160 L C 1.995 178.830 176.870 -0.059 0.000 1.105 160 L CA 1.152 55.842 54.840 -0.249 0.000 0.775 160 L CB -0.230 41.623 42.059 -0.345 0.000 0.913 160 L HN 0.311 nan 8.230 nan 0.000 0.440 161 K N -0.218 120.169 120.400 -0.022 0.000 2.458 161 K HA 0.134 4.456 4.320 0.003 0.000 0.194 161 K C 1.122 177.728 176.600 0.011 0.000 1.024 161 K CA 0.567 56.845 56.287 -0.014 0.000 1.108 161 K CB 0.367 32.848 32.500 -0.033 0.000 0.846 161 K HN 0.386 nan 8.250 nan 0.000 0.518 162 G N 0.774 109.614 108.800 0.067 0.000 2.179 162 G HA2 -0.248 3.715 3.960 0.003 0.000 0.220 162 G HA3 -0.248 3.715 3.960 0.003 0.000 0.220 162 G C 0.192 175.121 174.900 0.047 0.000 0.990 162 G CA -0.161 44.981 45.100 0.069 0.000 0.646 162 G HN 0.402 nan 8.290 nan 0.000 0.517 163 A N 0.146 122.991 122.820 0.042 0.000 2.546 163 A HA 0.579 4.901 4.320 0.003 0.000 0.243 163 A C 1.014 178.631 177.584 0.056 0.000 1.063 163 A CA 1.375 53.432 52.037 0.033 0.000 0.757 163 A CB 0.164 19.181 19.000 0.027 0.000 0.991 163 A HN 0.540 nan 8.150 nan 0.000 0.503 164 E N 1.508 121.739 120.200 0.052 0.000 2.340 164 E HA 0.223 4.575 4.350 0.003 0.000 0.198 164 E C -0.394 176.293 176.600 0.146 0.000 0.961 164 E CA 0.477 56.928 56.400 0.086 0.000 0.905 164 E CB 0.358 30.104 29.700 0.077 0.000 0.884 164 E HN 0.749 nan 8.360 nan 0.000 0.491 165 I N 1.492 122.131 120.570 0.115 0.000 2.533 165 I HA 0.326 4.498 4.170 0.003 0.000 0.290 165 I C -0.789 175.392 176.117 0.107 0.000 1.056 165 I CA -0.700 60.687 61.300 0.145 0.000 1.057 165 I CB 2.380 40.449 38.000 0.114 0.000 1.240 165 I HN -0.123 nan 8.210 nan 0.000 0.423 166 I N 5.312 125.950 120.570 0.114 0.000 2.328 166 I HA 0.445 4.617 4.170 0.003 0.000 0.287 166 I C 0.334 176.530 176.117 0.133 0.000 1.012 166 I CA -0.451 60.903 61.300 0.090 0.000 1.195 166 I CB 1.564 39.591 38.000 0.044 0.000 1.350 166 I HN 0.613 nan 8.210 nan 0.000 0.464 167 A N 6.280 129.186 122.820 0.142 0.000 2.320 167 A HA 0.273 4.595 4.320 0.003 0.000 0.287 167 A C -0.303 177.424 177.584 0.240 0.000 1.181 167 A CA -0.122 52.020 52.037 0.175 0.000 0.831 167 A CB -0.031 19.056 19.000 0.145 0.000 1.102 167 A HN 0.865 nan 8.150 nan 0.000 0.513 168 H N 4.136 123.280 119.070 0.123 0.000 2.569 168 H HA 0.329 4.887 4.556 0.004 0.000 0.247 168 H C -2.927 172.488 175.328 0.146 0.000 1.346 168 H CA -2.049 54.083 56.048 0.140 0.000 1.502 168 H CB 0.837 30.677 29.762 0.130 0.000 1.512 168 H HN 0.396 nan 8.280 nan 0.000 0.502 169 P HA 0.154 nan 4.420 nan 0.000 0.267 169 P C -0.987 176.278 177.300 -0.059 0.000 1.205 169 P CA 0.175 63.310 63.100 0.058 0.000 0.765 169 P CB 1.247 33.048 31.700 0.167 0.000 0.828 170 A N 3.519 126.262 122.820 -0.129 0.000 2.556 170 A HA 0.613 4.935 4.320 0.003 0.000 0.294 170 A C -0.951 176.578 177.584 -0.092 0.000 1.091 170 A CA -0.624 51.332 52.037 -0.135 0.000 0.704 170 A CB 1.255 20.053 19.000 -0.337 0.000 1.300 170 A HN 0.554 nan 8.150 nan 0.000 0.406 171 N N 1.007 119.666 118.700 -0.068 0.000 2.750 171 N HA 0.349 5.091 4.740 0.003 0.000 0.253 171 N C -1.377 174.164 175.510 0.051 0.000 1.408 171 N CA -0.254 52.669 53.050 -0.212 0.000 0.780 171 N CB 0.840 39.047 38.487 -0.468 0.000 1.191 171 N HN 0.543 nan 8.380 nan 0.000 0.511 172 L N 1.707 122.986 121.223 0.093 0.000 2.380 172 L HA 0.442 4.784 4.340 0.003 0.000 0.273 172 L C 0.684 177.629 176.870 0.124 0.000 1.138 172 L CA -0.539 54.358 54.840 0.094 0.000 0.832 172 L CB 0.560 42.629 42.059 0.016 0.000 1.124 172 L HN 0.100 nan 8.230 nan 0.000 0.454 176 Y N 1.650 121.973 120.300 0.037 0.000 2.337 176 Y HA 0.299 4.851 4.550 0.003 0.000 0.293 176 Y C 2.798 178.454 175.900 -0.407 0.000 1.123 176 Y CA 1.055 59.131 58.100 -0.039 0.000 1.201 176 Y CB -1.067 37.551 38.460 0.264 0.000 1.011 176 Y HN 0.096 nan 8.280 nan 0.000 0.545 177 A N 0.970 123.460 122.820 -0.549 0.000 1.892 177 A HA -0.174 4.148 4.320 0.003 0.000 0.218 177 A C 0.006 177.261 177.584 -0.547 0.000 1.188 177 A CA 1.827 53.198 52.037 -1.109 0.000 0.631 177 A CB -1.842 16.506 19.000 -1.087 0.000 0.822 177 A HN 0.303 nan 8.150 nan 0.000 0.447 178 P HA -0.147 nan 4.420 nan 0.000 0.218 178 P C 1.297 178.509 177.300 -0.147 0.000 1.148 178 P CA 1.317 64.304 63.100 -0.188 0.000 0.822 178 P CB -0.095 31.524 31.700 -0.135 0.000 0.784 179 R N -0.935 119.484 120.500 -0.134 0.000 2.153 179 R HA 0.205 4.547 4.340 0.003 0.000 0.218 179 R C 1.268 177.511 176.300 -0.096 0.000 1.072 179 R CA 0.394 56.447 56.100 -0.078 0.000 0.990 179 R CB -0.389 29.902 30.300 -0.016 0.000 0.889 179 R HN 0.170 nan 8.270 nan 0.000 0.452 183 I N 0.205 120.747 120.570 -0.046 0.000 2.406 183 I HA -0.040 4.132 4.170 0.003 0.000 0.249 183 I C 2.104 178.196 176.117 -0.042 0.000 1.122 183 I CA 1.010 62.283 61.300 -0.044 0.000 1.431 183 I CB -0.601 37.373 38.000 -0.044 0.000 1.087 183 I HN 0.078 nan 8.210 nan 0.000 0.424 184 R N 1.193 121.672 120.500 -0.035 0.000 2.081 184 R HA -0.050 4.292 4.340 0.003 0.000 0.235 184 R C 2.290 178.568 176.300 -0.036 0.000 1.131 184 R CA 1.512 57.593 56.100 -0.031 0.000 0.960 184 R CB -0.758 29.528 30.300 -0.022 0.000 0.856 184 R HN 0.362 nan 8.270 nan 0.000 0.436 185 A N 1.256 124.050 122.820 -0.044 0.000 1.877 185 A HA -0.145 4.177 4.320 0.003 0.000 0.216 185 A C 2.225 179.757 177.584 -0.087 0.000 1.186 185 A CA 1.146 53.144 52.037 -0.066 0.000 0.620 185 A CB -0.553 18.401 19.000 -0.078 0.000 0.822 185 A HN 0.236 nan 8.150 nan 0.000 0.443 186 L N 0.937 122.114 121.223 -0.077 0.000 2.017 186 L HA -0.194 4.148 4.340 0.003 0.000 0.208 186 L C 2.513 179.350 176.870 -0.055 0.000 1.073 186 L CA 2.832 57.626 54.840 -0.076 0.000 0.745 186 L CB -0.705 41.317 42.059 -0.062 0.000 0.894 186 L HN 0.668 nan 8.230 nan 0.000 0.432 187 E N -1.653 118.526 120.200 -0.036 0.000 2.268 187 E HA -0.198 4.154 4.350 0.003 0.000 0.195 187 E C 0.947 177.567 176.600 0.033 0.000 0.995 187 E CA 1.309 57.701 56.400 -0.012 0.000 0.836 187 E CB -0.450 29.236 29.700 -0.024 0.000 0.763 187 E HN 0.614 nan 8.360 nan 0.000 0.491 188 N N 0.579 119.296 118.700 0.028 0.000 2.205 188 N HA 0.056 4.798 4.740 0.003 0.000 0.201 188 N C -0.454 175.049 175.510 -0.012 0.000 1.128 188 N CA -0.045 53.068 53.050 0.106 0.000 0.867 188 N CB 0.468 39.015 38.487 0.100 0.000 0.996 188 N HN 0.011 nan 8.380 nan 0.000 0.503 189 R N 0.612 121.063 120.500 -0.082 0.000 3.127 189 R HA -0.118 4.224 4.340 0.003 0.000 0.247 189 R C -0.310 175.894 176.300 -0.159 0.000 0.896 189 R CA 0.349 56.357 56.100 -0.154 0.000 0.624 189 R CB -2.610 27.573 30.300 -0.195 0.000 1.154 189 R HN 0.215 nan 8.270 nan 0.000 0.474 190 V N -3.180 116.648 119.914 -0.143 0.000 3.167 190 V HA 0.714 4.836 4.120 0.003 0.000 0.310 190 V C -0.242 175.740 176.094 -0.187 0.000 1.207 190 V CA -1.379 60.863 62.300 -0.097 0.000 1.059 190 V CB 2.418 34.247 31.823 0.010 0.000 1.079 190 V HN 0.108 nan 8.190 nan 0.000 0.446 191 Y N 0.789 121.099 120.300 0.016 0.000 2.334 191 Y HA 0.686 5.237 4.550 0.001 0.000 0.328 191 Y C 0.954 176.878 175.900 0.041 0.000 1.130 191 Y CA 0.231 58.349 58.100 0.029 0.000 1.163 191 Y CB 1.924 40.408 38.460 0.040 0.000 1.207 191 Y HN 0.935 nan 8.280 nan 0.000 0.471 192 T N 1.295 115.967 114.554 0.196 0.000 2.863 192 T HA 0.751 5.103 4.350 0.003 0.000 0.285 192 T C -0.799 174.017 174.700 0.193 0.000 1.009 192 T CA -0.760 61.434 62.100 0.155 0.000 0.989 192 T CB 1.028 69.948 68.868 0.086 0.000 1.004 192 T HN 0.475 nan 8.240 nan 0.000 0.455 193 I N 2.642 123.333 120.570 0.202 0.000 2.466 193 I HA 0.262 4.434 4.170 0.003 0.000 0.279 193 I C -0.162 176.090 176.117 0.225 0.000 1.033 193 I CA -0.681 60.752 61.300 0.222 0.000 1.123 193 I CB 1.746 39.867 38.000 0.203 0.000 1.237 193 I HN 0.675 nan 8.210 nan 0.000 0.460 194 T N 5.410 120.072 114.554 0.179 0.000 2.738 194 T HA 0.497 4.849 4.350 0.003 0.000 0.298 194 T C 0.229 174.897 174.700 -0.053 0.000 0.962 194 T CA -0.402 61.750 62.100 0.086 0.000 0.972 194 T CB 1.000 69.917 68.868 0.080 0.000 0.928 194 T HN 0.606 nan 8.240 nan 0.000 0.474 195 A N 3.649 126.447 122.820 -0.037 0.000 2.280 195 A HA 0.544 4.866 4.320 0.003 0.000 0.320 195 A C -0.115 177.404 177.584 -0.109 0.000 1.366 195 A CA -0.693 51.318 52.037 -0.043 0.000 0.938 195 A CB 0.234 19.278 19.000 0.073 0.000 1.157 195 A HN 0.686 nan 8.150 nan 0.000 0.536 196 D N 1.424 121.725 120.400 -0.166 0.000 2.268 196 D HA 0.495 5.137 4.640 0.003 0.000 0.249 196 D C 0.663 176.896 176.300 -0.111 0.000 1.008 196 D CA -0.476 53.438 54.000 -0.144 0.000 0.939 196 D CB 1.049 41.759 40.800 -0.150 0.000 1.170 196 D HN 0.672 nan 8.370 nan 0.000 0.468 197 R N 0.158 120.575 120.500 -0.139 0.000 2.541 197 R HA 0.708 5.050 4.340 0.003 0.000 0.254 197 R C -0.173 176.091 176.300 -0.060 0.000 1.130 197 R CA -0.867 55.154 56.100 -0.132 0.000 1.152 197 R CB 0.526 30.657 30.300 -0.281 0.000 1.222 197 R HN 0.205 nan 8.270 nan 0.000 0.579 198 V N -3.809 116.101 119.914 -0.007 0.000 3.155 198 V HA 0.937 5.059 4.120 0.003 0.000 0.313 198 V C 0.259 176.445 176.094 0.153 0.000 1.162 198 V CA -0.205 62.144 62.300 0.082 0.000 1.048 198 V CB 0.898 32.752 31.823 0.052 0.000 1.092 198 V HN 1.302 nan 8.190 nan 0.000 0.447 199 G N 0.137 109.044 108.800 0.179 0.000 2.555 199 G HA2 0.135 4.097 3.960 0.003 0.000 0.686 199 G HA3 0.135 4.097 3.960 0.003 0.000 0.686 199 G C -1.021 174.006 174.900 0.212 0.000 1.275 199 G CA -0.029 45.177 45.100 0.176 0.000 0.871 199 G HN 1.256 nan 8.290 nan 0.000 0.603 200 E N 0.207 120.480 120.200 0.122 0.000 2.179 200 E HA 0.582 4.934 4.350 0.003 0.000 0.275 200 E C -0.647 176.016 176.600 0.106 0.000 0.945 200 E CA -0.497 55.937 56.400 0.057 0.000 0.792 200 E CB 1.655 31.367 29.700 0.020 0.000 1.125 200 E HN 0.609 nan 8.360 nan 0.000 0.397 201 E N 4.233 124.487 120.200 0.090 0.000 2.432 201 E HA 0.207 4.559 4.350 0.003 0.000 0.272 201 E C -0.846 175.803 176.600 0.081 0.000 0.937 201 E CA -0.322 56.159 56.400 0.135 0.000 0.812 201 E CB 0.337 30.218 29.700 0.301 0.000 1.377 201 E HN 0.587 nan 8.360 nan 0.000 0.399 202 R N 2.564 123.098 120.500 0.057 0.000 3.516 202 R HA -0.292 4.050 4.340 0.003 0.000 0.271 202 R C 0.789 177.109 176.300 0.033 0.000 1.098 202 R CA 0.896 57.024 56.100 0.047 0.000 0.732 202 R CB -1.788 28.549 30.300 0.062 0.000 1.152 202 R HN 0.968 nan 8.270 nan 0.000 0.455 203 G N -1.281 107.522 108.800 0.005 0.000 2.259 203 G HA2 -0.268 3.694 3.960 0.003 0.000 0.217 203 G HA3 -0.268 3.694 3.960 0.003 0.000 0.217 203 G C 0.159 175.018 174.900 -0.068 0.000 1.001 203 G CA -0.041 45.050 45.100 -0.016 0.000 0.627 203 G HN 0.179 nan 8.290 nan 0.000 0.501 204 L N 0.574 121.729 121.223 -0.112 0.000 2.357 204 L HA 0.717 5.059 4.340 0.003 0.000 0.273 204 L C 0.183 176.785 176.870 -0.448 0.000 1.080 204 L CA -0.786 53.874 54.840 -0.300 0.000 0.803 204 L CB 1.641 43.456 42.059 -0.406 0.000 1.174 204 L HN 0.082 nan 8.230 nan 0.000 0.443 205 K N 2.720 122.809 120.400 -0.517 0.000 2.535 205 K HA 0.450 4.773 4.320 0.003 0.000 0.253 205 K C -1.091 175.206 176.600 -0.504 0.000 0.953 205 K CA -0.291 55.757 56.287 -0.398 0.000 0.863 205 K CB 0.681 33.066 32.500 -0.191 0.000 1.111 205 K HN 0.089 nan 8.250 nan 0.000 0.431 206 F N 4.140 124.056 119.950 -0.057 0.000 2.382 206 F HA 0.240 4.769 4.527 0.003 0.000 0.331 206 F C 1.734 177.492 175.800 -0.069 0.000 1.121 206 F CA -0.561 57.392 58.000 -0.078 0.000 1.183 206 F CB 0.587 39.537 39.000 -0.084 0.000 1.207 206 F HN 0.527 nan 8.300 nan 0.000 0.555 207 I N -0.559 120.068 120.570 0.094 0.000 3.793 207 I HA 0.420 4.592 4.170 0.003 0.000 0.315 207 I C 1.155 177.270 176.117 -0.004 0.000 1.275 207 I CA 0.427 61.733 61.300 0.010 0.000 1.214 207 I CB -0.727 37.251 38.000 -0.037 0.000 1.018 207 I HN 0.755 nan 8.210 nan 0.000 0.439 208 G N 2.639 111.445 108.800 0.010 0.000 2.583 208 G HA2 -0.398 3.564 3.960 0.003 0.000 0.292 208 G HA3 -0.398 3.564 3.960 0.003 0.000 0.292 208 G C 0.410 175.252 174.900 -0.098 0.000 1.203 208 G CA 0.560 45.635 45.100 -0.042 0.000 0.987 208 G HN 0.561 nan 8.290 nan 0.000 0.554 209 K N -0.814 119.518 120.400 -0.113 0.000 3.071 209 K HA -0.151 4.171 4.320 0.003 0.000 0.265 209 K C 0.640 177.098 176.600 -0.235 0.000 1.060 209 K CA 0.589 56.791 56.287 -0.143 0.000 0.767 209 K CB -1.758 30.678 32.500 -0.107 0.000 1.241 209 K HN 0.802 nan 8.250 nan 0.000 0.486 210 S N 0.402 115.876 115.700 -0.378 0.000 2.558 210 S HA 0.311 4.784 4.470 0.003 0.000 0.287 210 S C 0.364 174.573 174.600 -0.651 0.000 1.321 210 S CA 0.027 57.850 58.200 -0.628 0.000 1.048 210 S CB 0.449 62.950 63.200 -1.165 0.000 0.844 210 S HN 0.415 nan 8.310 nan 0.000 0.512 211 L N -0.125 120.871 121.223 -0.378 0.000 2.582 211 L HA 0.720 5.062 4.340 0.003 0.000 0.257 211 L C -1.630 175.332 176.870 0.154 0.000 0.974 211 L CA -1.045 53.766 54.840 -0.047 0.000 0.851 211 L CB 1.474 43.512 42.059 -0.034 0.000 1.424 211 L HN 0.486 nan 8.230 nan 0.000 0.412 212 I N 2.087 122.806 120.570 0.249 0.000 2.389 212 I HA 0.778 4.950 4.170 0.003 0.000 0.288 212 I C 0.033 176.251 176.117 0.168 0.000 0.999 212 I CA -0.509 60.928 61.300 0.228 0.000 1.129 212 I CB 1.910 40.047 38.000 0.229 0.000 1.288 212 I HN 0.856 nan 8.210 nan 0.000 0.444 213 A N 4.623 127.532 122.820 0.148 0.000 2.355 213 A HA 0.788 5.110 4.320 0.003 0.000 0.324 213 A C -0.088 177.533 177.584 0.062 0.000 1.117 213 A CA -0.502 51.585 52.037 0.083 0.000 0.785 213 A CB 1.490 20.505 19.000 0.025 0.000 1.254 213 A HN 0.709 nan 8.150 nan 0.000 0.453 214 S N 1.375 117.053 115.700 -0.037 0.000 2.713 214 S HA 0.560 5.032 4.470 0.003 0.000 0.283 214 S C -2.207 172.162 174.600 -0.386 0.000 1.161 214 S CA -1.190 56.815 58.200 -0.325 0.000 0.999 214 S CB 1.011 64.127 63.200 -0.140 0.000 1.039 214 S HN 0.310 nan 8.310 nan 0.000 0.548 215 P HA 0.013 nan 4.420 nan 0.000 0.226 215 P C 0.228 177.409 177.300 -0.198 0.000 1.146 215 P CA 1.118 64.011 63.100 -0.346 0.000 0.773 215 P CB -0.020 31.462 31.700 -0.362 0.000 0.772 216 K N -1.074 119.226 120.400 -0.167 0.000 2.493 216 K HA 0.434 4.756 4.320 0.003 0.000 0.207 216 K C 0.640 177.196 176.600 -0.073 0.000 1.033 216 K CA 0.188 56.417 56.287 -0.097 0.000 1.161 216 K CB 0.058 32.515 32.500 -0.071 0.000 0.873 216 K HN -0.118 nan 8.250 nan 0.000 0.491 217 A N 1.252 124.023 122.820 -0.083 0.000 2.847 217 A HA -0.242 4.080 4.320 0.003 0.000 0.263 217 A C -0.310 177.252 177.584 -0.036 0.000 1.391 217 A CA 1.072 53.075 52.037 -0.056 0.000 0.866 217 A CB -1.887 17.084 19.000 -0.047 0.000 1.057 217 A HN 0.538 nan 8.150 nan 0.000 0.673 218 E N -0.442 119.739 120.200 -0.032 0.000 2.289 218 E HA 0.429 4.781 4.350 0.003 0.000 0.278 218 E C -0.129 176.481 176.600 0.018 0.000 1.032 218 E CA -0.456 55.941 56.400 -0.004 0.000 0.854 218 E CB 1.496 31.200 29.700 0.007 0.000 1.046 218 E HN 0.275 nan 8.360 nan 0.000 0.409 219 V N 5.675 125.602 119.914 0.022 0.000 2.356 219 V HA 0.007 4.129 4.120 0.003 0.000 0.258 219 V C 1.062 177.190 176.094 0.057 0.000 1.065 219 V CA 0.148 62.471 62.300 0.039 0.000 0.935 219 V CB 0.192 32.030 31.823 0.024 0.000 1.061 219 V HN 0.729 nan 8.190 nan 0.000 0.484 220 L N 2.989 124.263 121.223 0.085 0.000 2.240 220 L HA 0.161 4.503 4.340 0.003 0.000 0.211 220 L C 1.008 177.927 176.870 0.082 0.000 1.106 220 L CA 0.919 55.810 54.840 0.085 0.000 0.793 220 L CB 0.173 42.298 42.059 0.110 0.000 0.927 220 L HN 0.664 nan 8.230 nan 0.000 0.446 221 S N -0.662 115.111 115.700 0.122 0.000 2.563 221 S HA 0.552 5.024 4.470 0.003 0.000 0.279 221 S C -1.355 173.381 174.600 0.227 0.000 1.155 221 S CA -0.583 57.712 58.200 0.159 0.000 0.928 221 S CB 1.716 65.000 63.200 0.140 0.000 1.107 221 S HN 0.093 nan 8.310 nan 0.000 0.462 222 I N 3.878 124.553 120.570 0.174 0.000 2.607 222 I HA 0.805 4.977 4.170 0.003 0.000 0.290 222 I C -0.179 175.992 176.117 0.091 0.000 1.129 222 I CA -0.507 60.847 61.300 0.090 0.000 1.042 222 I CB 1.738 39.752 38.000 0.024 0.000 1.242 222 I HN 0.853 nan 8.210 nan 0.000 0.421 223 A N 4.544 127.362 122.820 -0.003 0.000 2.257 223 A HA 0.698 5.020 4.320 0.003 0.000 0.289 223 A C 0.222 177.799 177.584 -0.011 0.000 1.095 223 A CA -0.025 52.025 52.037 0.021 0.000 0.836 223 A CB 0.649 19.607 19.000 -0.070 0.000 1.111 223 A HN 0.859 nan 8.150 nan 0.000 0.497 224 S N -0.947 114.760 115.700 0.012 0.000 2.596 224 S HA 0.079 4.551 4.470 0.003 0.000 0.260 224 S C 0.786 175.377 174.600 -0.015 0.000 1.336 224 S CA 0.661 58.863 58.200 0.003 0.000 0.993 224 S CB 0.656 63.866 63.200 0.017 0.000 0.923 224 S HN 0.820 nan 8.310 nan 0.000 0.567 225 E N -0.156 120.037 120.200 -0.011 0.000 2.216 225 E HA -0.070 4.282 4.350 0.003 0.000 0.192 225 E C 1.338 177.940 176.600 0.003 0.000 0.988 225 E CA 1.325 57.717 56.400 -0.013 0.000 0.834 225 E CB -0.072 29.619 29.700 -0.014 0.000 0.772 225 E HN 0.928 nan 8.360 nan 0.000 0.479 226 T N -2.330 112.230 114.554 0.010 0.000 3.016 226 T HA 0.194 4.546 4.350 0.003 0.000 0.271 226 T C 0.206 174.922 174.700 0.027 0.000 0.968 226 T CA -0.591 61.522 62.100 0.022 0.000 0.891 226 T CB 0.362 69.241 68.868 0.018 0.000 1.149 226 T HN -0.125 nan 8.240 nan 0.000 0.524 227 E N 1.986 122.202 120.200 0.026 0.000 2.214 227 E HA 0.420 4.772 4.350 0.003 0.000 0.274 227 E C -0.534 176.090 176.600 0.040 0.000 0.977 227 E CA -0.503 55.916 56.400 0.032 0.000 0.827 227 E CB 1.537 31.256 29.700 0.032 0.000 1.130 227 E HN 0.503 nan 8.360 nan 0.000 0.394 228 E N 1.863 122.089 120.200 0.044 0.000 2.338 228 E HA 0.187 4.539 4.350 0.003 0.000 0.272 228 E C 0.027 176.664 176.600 0.063 0.000 1.029 228 E CA 0.017 56.449 56.400 0.053 0.000 0.872 228 E CB 0.761 30.492 29.700 0.051 0.000 1.015 228 E HN 0.444 nan 8.360 nan 0.000 0.417 229 E N 2.052 122.304 120.200 0.088 0.000 2.422 229 E HA 0.417 4.769 4.350 0.003 0.000 0.280 229 E C -0.912 175.770 176.600 0.136 0.000 1.091 229 E CA -0.815 55.643 56.400 0.097 0.000 0.849 229 E CB 0.729 30.492 29.700 0.106 0.000 1.353 229 E HN 0.437 nan 8.360 nan 0.000 0.449 230 I N -2.133 118.481 120.570 0.074 0.000 2.863 230 I HA 0.898 5.070 4.170 0.003 0.000 0.311 230 I C -0.211 175.799 176.117 -0.178 0.000 1.026 230 I CA -1.072 60.220 61.300 -0.013 0.000 1.077 230 I CB 2.212 40.178 38.000 -0.057 0.000 1.262 230 I HN 0.582 nan 8.210 nan 0.000 0.461 231 G N 3.305 111.698 108.800 -0.680 0.000 2.753 231 G HA2 0.578 4.540 3.960 0.003 0.000 0.282 231 G HA3 0.578 4.540 3.960 0.003 0.000 0.282 231 G C -1.436 173.058 174.900 -0.676 0.000 1.512 231 G CA -0.359 44.219 45.100 -0.869 0.000 1.076 231 G HN 0.486 nan 8.290 nan 0.000 0.545 232 V N 2.884 122.601 119.914 -0.328 0.000 2.487 232 V HA 0.770 4.892 4.120 0.003 0.000 0.298 232 V C 0.111 176.115 176.094 -0.151 0.000 1.028 232 V CA -0.713 61.456 62.300 -0.219 0.000 0.860 232 V CB 1.493 33.224 31.823 -0.153 0.000 0.991 232 V HN 1.003 nan 8.190 nan 0.000 0.427 233 V N 1.232 121.070 119.914 -0.128 0.000 3.049 233 V HA 0.696 4.818 4.120 0.003 0.000 0.309 233 V C -0.560 175.471 176.094 -0.105 0.000 1.148 233 V CA -0.873 61.373 62.300 -0.090 0.000 0.990 233 V CB 2.330 34.123 31.823 -0.050 0.000 1.039 233 V HN 0.719 nan 8.190 nan 0.000 0.430 234 E N 2.968 123.112 120.200 -0.092 0.000 2.338 234 E HA 0.505 4.857 4.350 0.003 0.000 0.272 234 E C -0.438 176.072 176.600 -0.149 0.000 1.029 234 E CA 0.021 56.352 56.400 -0.116 0.000 0.872 234 E CB 1.860 31.511 29.700 -0.082 0.000 1.015 234 E HN 0.826 nan 8.360 nan 0.000 0.417 235 I N -1.158 119.260 120.570 -0.252 0.000 2.892 235 I HA 0.453 4.625 4.170 0.003 0.000 0.306 235 I C -0.397 175.549 176.117 -0.285 0.000 1.078 235 I CA -1.020 60.002 61.300 -0.464 0.000 1.032 235 I CB 2.307 39.628 38.000 -1.131 0.000 1.229 235 I HN 0.073 nan 8.210 nan 0.000 0.435 236 D N 4.370 124.699 120.400 -0.118 0.000 2.472 236 D HA 0.353 4.995 4.640 0.003 0.000 0.234 236 D C 0.691 177.090 176.300 0.165 0.000 1.088 236 D CA -0.371 53.666 54.000 0.060 0.000 0.882 236 D CB 1.215 42.097 40.800 0.136 0.000 1.037 236 D HN 0.707 nan 8.370 nan 0.000 0.520 237 L N 2.789 124.057 121.223 0.075 0.000 2.265 237 L HA -0.114 4.228 4.340 0.003 0.000 0.215 237 L C 1.859 178.798 176.870 0.116 0.000 1.117 237 L CA 0.547 55.462 54.840 0.126 0.000 0.782 237 L CB -0.203 41.910 42.059 0.090 0.000 0.914 237 L HN 0.354 nan 8.230 nan 0.000 0.441 238 N N -0.078 118.672 118.700 0.082 0.000 2.396 238 N HA -0.107 4.635 4.740 0.003 0.000 0.180 238 N C 1.836 177.370 175.510 0.041 0.000 1.028 238 N CA 0.819 53.898 53.050 0.048 0.000 0.893 238 N CB 0.088 38.593 38.487 0.030 0.000 0.967 238 N HN 0.375 nan 8.380 nan 0.000 0.440 239 L N 0.503 121.774 121.223 0.080 0.000 2.291 239 L HA -0.003 4.339 4.340 0.003 0.000 0.214 239 L C 1.873 178.730 176.870 -0.022 0.000 1.120 239 L CA 0.622 55.480 54.840 0.030 0.000 0.799 239 L CB -0.116 41.978 42.059 0.058 0.000 0.925 239 L HN 0.070 nan 8.230 nan 0.000 0.446 240 A N -0.552 122.294 122.820 0.044 0.000 2.044 240 A HA -0.041 4.281 4.320 0.003 0.000 0.213 240 A C 2.185 179.738 177.584 -0.051 0.000 1.169 240 A CA 0.212 52.241 52.037 -0.014 0.000 0.724 240 A CB -0.131 18.938 19.000 0.116 0.000 0.840 240 A HN 0.301 nan 8.150 nan 0.000 0.463 241 R N -0.106 120.383 120.500 -0.018 0.000 2.119 241 R HA -0.030 4.312 4.340 0.003 0.000 0.222 241 R C 0.323 176.570 176.300 -0.088 0.000 1.088 241 R CA 0.831 56.904 56.100 -0.044 0.000 0.984 241 R CB -0.213 30.083 30.300 -0.007 0.000 0.884 241 R HN 0.495 nan 8.270 nan 0.000 0.447 242 N N 1.593 120.246 118.700 -0.078 0.000 2.415 242 N HA -0.007 4.735 4.740 0.003 0.000 0.246 242 N C -0.052 175.375 175.510 -0.139 0.000 1.078 242 N CA 0.030 53.027 53.050 -0.088 0.000 0.942 242 N CB 0.774 39.229 38.487 -0.053 0.000 1.140 242 N HN -0.195 nan 8.380 nan 0.000 0.501 243 K N 2.566 122.851 120.400 -0.191 0.000 2.476 243 K HA 0.102 4.424 4.320 0.003 0.000 0.196 243 K C -0.143 176.368 176.600 -0.149 0.000 1.025 243 K CA 0.075 56.204 56.287 -0.262 0.000 1.138 243 K CB -0.011 32.211 32.500 -0.464 0.000 0.860 243 K HN 0.505 nan 8.250 nan 0.000 0.515 244 R N 1.364 121.807 120.500 -0.096 0.000 2.272 244 R HA 0.064 4.406 4.340 0.003 0.000 0.334 244 R C 1.260 177.527 176.300 -0.054 0.000 1.117 244 R CA -0.270 55.796 56.100 -0.058 0.000 0.966 244 R CB 0.321 30.597 30.300 -0.040 0.000 1.049 244 R HN -0.043 nan 8.270 nan 0.000 0.477 245 L N 3.200 124.395 121.223 -0.048 0.000 2.093 245 L HA -0.108 4.234 4.340 0.003 0.000 0.208 245 L C 0.078 176.930 176.870 -0.031 0.000 1.085 245 L CA 1.785 56.599 54.840 -0.042 0.000 0.755 245 L CB -0.315 41.725 42.059 -0.033 0.000 0.904 245 L HN 0.748 nan 8.230 nan 0.000 0.435 246 N N -2.674 116.012 118.700 -0.023 0.000 2.934 246 N HA 0.215 4.957 4.740 0.003 0.000 0.253 246 N C -1.252 174.249 175.510 -0.014 0.000 1.466 246 N CA -0.488 52.552 53.050 -0.018 0.000 0.858 246 N CB 0.225 38.704 38.487 -0.014 0.000 1.459 246 N HN 0.033 nan 8.380 nan 0.000 0.532 250 D N 3.080 123.488 120.400 0.014 0.000 2.317 250 D HA 0.277 4.919 4.640 0.003 0.000 0.234 250 D C 1.081 177.406 176.300 0.043 0.000 1.112 250 D CA -0.414 53.588 54.000 0.004 0.000 0.840 250 D CB 1.023 41.831 40.800 0.013 0.000 1.078 250 D HN 0.444 nan 8.370 nan 0.000 0.486 251 I N 3.339 123.922 120.570 0.022 0.000 2.248 251 I HA -0.287 3.885 4.170 0.003 0.000 0.248 251 I C 1.781 178.087 176.117 0.315 0.000 1.107 251 I CA 0.993 62.361 61.300 0.114 0.000 1.373 251 I CB -0.187 37.854 38.000 0.068 0.000 1.055 251 I HN 0.417 nan 8.210 nan 0.000 0.418 252 F N 0.937 120.898 119.950 0.018 0.000 2.293 252 F HA -0.028 4.500 4.527 0.002 0.000 0.297 252 F C 2.341 178.161 175.800 0.033 0.000 1.089 252 F CA 0.943 58.961 58.000 0.029 0.000 1.377 252 F CB -0.889 38.123 39.000 0.019 0.000 1.051 252 F HN -0.012 nan 8.300 nan 0.000 0.511 253 K N -0.090 120.440 120.400 0.217 0.000 2.211 253 K HA -0.127 4.195 4.320 0.003 0.000 0.203 253 K C 1.163 177.823 176.600 0.100 0.000 1.050 253 K CA 1.187 57.548 56.287 0.123 0.000 0.945 253 K CB -0.116 32.433 32.500 0.082 0.000 0.732 253 K HN 0.061 nan 8.250 nan 0.000 0.451 254 D N 0.551 121.021 120.400 0.117 0.000 2.347 254 D HA -0.022 4.620 4.640 0.003 0.000 0.215 254 D C 0.183 176.558 176.300 0.125 0.000 0.976 254 D CA 0.482 54.542 54.000 0.101 0.000 0.884 254 D CB 0.125 40.980 40.800 0.093 0.000 0.915 254 D HN 0.061 nan 8.370 nan 0.000 0.526 255 R N 0.674 121.264 120.500 0.150 0.000 2.590 255 R HA 0.284 4.626 4.340 0.003 0.000 0.274 255 R C 0.266 176.593 176.300 0.045 0.000 1.061 255 R CA 0.301 56.518 56.100 0.194 0.000 1.081 255 R CB 0.719 31.145 30.300 0.209 0.000 0.984 255 R HN -0.102 nan 8.270 nan 0.000 0.448 256 R N 2.441 122.869 120.500 -0.119 0.000 2.564 256 R HA 0.079 4.421 4.340 0.003 0.000 0.282 256 R C 0.100 175.866 176.300 -0.890 0.000 1.573 256 R CA -0.274 55.640 56.100 -0.311 0.000 1.588 256 R CB 0.968 31.262 30.300 -0.008 0.000 1.154 256 R HN 0.696 nan 8.270 nan 0.000 0.606 257 E N 1.821 121.616 120.200 -0.675 0.000 2.219 257 E HA -0.241 4.111 4.350 0.003 0.000 0.198 257 E C 1.428 177.744 176.600 -0.472 0.000 0.998 257 E CA 1.295 57.335 56.400 -0.600 0.000 0.818 257 E CB 0.298 29.905 29.700 -0.155 0.000 0.741 257 E HN 0.536 nan 8.360 nan 0.000 0.477 258 E N 0.412 120.307 120.200 -0.508 0.000 2.333 258 E HA -0.200 4.152 4.350 0.003 0.000 0.198 258 E C 0.743 177.013 176.600 -0.550 0.000 1.007 258 E CA 1.083 57.178 56.400 -0.508 0.000 0.845 258 E CB -0.187 29.138 29.700 -0.624 0.000 0.766 258 E HN 0.474 nan 8.360 nan 0.000 0.507 259 Y N -0.402 119.730 120.300 -0.280 0.000 2.467 259 Y HA 0.220 4.772 4.550 0.003 0.000 0.250 259 Y C -0.007 175.887 175.900 -0.009 0.000 1.155 259 Y CA -0.644 57.371 58.100 -0.143 0.000 1.249 259 Y CB 0.171 38.556 38.460 -0.124 0.000 1.146 259 Y HN -0.120 nan 8.280 nan 0.000 0.524 260 Y N -0.506 119.797 120.300 0.005 0.000 2.334 260 Y HA 0.334 4.886 4.550 0.002 0.000 0.328 260 Y C 0.447 176.313 175.900 -0.056 0.000 1.130 260 Y CA -2.581 55.396 58.100 -0.206 0.000 1.163 260 Y CB -0.094 38.164 38.460 -0.337 0.000 1.207 260 Y HN 0.126 nan 8.280 nan 0.000 0.471 261 F N -0.052 120.020 119.950 0.203 0.000 3.084 261 F HA -0.320 4.208 4.527 0.002 0.000 0.286 261 F C 0.607 176.461 175.800 0.089 0.000 0.855 261 F CA 1.120 59.189 58.000 0.115 0.000 1.091 261 F CB -1.380 37.680 39.000 0.100 0.000 1.177 261 F HN 0.603 nan 8.300 nan 0.000 0.542 262 R N 0.000 120.614 120.500 0.190 0.000 2.786 262 R HA 0.000 4.342 4.340 0.003 0.000 0.208 262 R CA 0.000 56.182 56.100 0.137 0.000 0.921 262 R CB 0.000 30.372 30.300 0.119 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535