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_D 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 0.000 175.963 176.094 -0.219 0.000 1.182 2 V CA 0.000 62.153 62.300 -0.245 0.000 1.235 2 V CB 0.000 31.592 31.823 -0.385 0.000 1.184 3 K N 3.373 123.641 120.400 -0.220 0.000 2.201 3 K HA 0.743 5.066 4.320 0.004 0.000 0.278 3 K C -0.592 175.925 176.600 -0.138 0.000 1.027 3 K CA -0.303 55.887 56.287 -0.161 0.000 0.909 3 K CB 1.725 34.144 32.500 -0.135 0.000 1.062 3 K HN 0.877 nan 8.250 nan 0.000 0.465 4 V N -1.191 118.661 119.914 -0.103 0.000 3.102 4 V HA 0.973 5.096 4.120 0.004 0.000 0.312 4 V C -0.240 175.811 176.094 -0.073 0.000 1.135 4 V CA -0.699 61.574 62.300 -0.045 0.000 1.022 4 V CB 1.937 33.759 31.823 -0.002 0.000 1.056 4 V HN 0.841 nan 8.190 nan 0.000 0.436 5 G N 0.602 109.370 108.800 -0.052 0.000 2.623 5 G HA2 0.661 4.624 3.960 0.004 0.000 0.290 5 G HA3 0.661 4.624 3.960 0.004 0.000 0.290 5 G C -1.802 173.065 174.900 -0.054 0.000 1.437 5 G CA -0.364 44.650 45.100 -0.144 0.000 0.798 5 G HN 1.661 nan 8.290 nan 0.000 0.488 6 Y N -0.674 119.636 120.300 0.016 0.000 2.496 6 Y HA 0.840 5.393 4.550 0.005 0.000 0.331 6 Y C -0.334 175.566 175.900 0.001 0.000 1.140 6 Y CA -2.372 55.735 58.100 0.012 0.000 1.166 6 Y CB 1.370 39.838 38.460 0.014 0.000 1.249 6 Y HN 0.291 nan 8.280 nan 0.000 0.479 7 I N 3.130 123.851 120.570 0.251 0.000 2.420 7 I HA 0.321 4.494 4.170 0.004 0.000 0.282 7 I C -0.254 175.959 176.117 0.160 0.000 1.019 7 I CA -0.650 60.745 61.300 0.159 0.000 1.130 7 I CB 1.062 39.091 38.000 0.047 0.000 1.262 7 I HN 0.882 nan 8.210 nan 0.000 0.454 11 P HA 0.102 nan 4.420 nan 0.000 0.268 11 P C -1.034 176.265 177.300 -0.001 0.000 1.205 11 P CA -0.251 62.859 63.100 0.017 0.000 0.771 11 P CB 0.552 32.252 31.700 -0.001 0.000 0.858 12 K N 3.016 123.407 120.400 -0.015 0.000 2.240 12 K HA 0.349 4.672 4.320 0.004 0.000 0.271 12 K C 0.263 176.848 176.600 -0.025 0.000 1.018 12 K CA -0.872 55.409 56.287 -0.010 0.000 0.874 12 K CB 1.090 33.581 32.500 -0.015 0.000 1.098 12 K HN 0.525 nan 8.250 nan 0.000 0.458 13 I N 4.698 125.264 120.570 -0.008 0.000 2.821 13 I HA -0.233 3.940 4.170 0.004 0.000 0.294 13 I C 0.902 177.021 176.117 0.004 0.000 1.210 13 I CA 0.808 62.104 61.300 -0.007 0.000 1.430 13 I CB -0.025 37.967 38.000 -0.013 0.000 1.356 13 I HN 0.706 nan 8.210 nan 0.000 0.563 14 L N 4.560 125.797 121.223 0.023 0.000 5.081 14 L HA -0.250 4.093 4.340 0.004 0.000 0.423 14 L C 0.167 176.995 176.870 -0.071 0.000 1.019 14 L CA 0.660 55.500 54.840 -0.001 0.000 1.223 14 L CB -1.583 40.487 42.059 0.017 0.000 1.940 14 L HN 0.686 nan 8.230 nan 0.000 0.675 15 E N 1.352 121.493 120.200 -0.098 0.000 2.201 15 E HA 0.193 4.546 4.350 0.004 0.000 0.272 15 E C 1.133 177.578 176.600 -0.258 0.000 1.228 15 E CA -0.536 55.781 56.400 -0.139 0.000 1.305 15 E CB 0.538 30.180 29.700 -0.097 0.000 1.381 15 E HN 0.263 nan 8.360 nan 0.000 0.475 16 L N 1.294 122.311 121.223 -0.344 0.000 1.997 16 L HA -0.261 4.082 4.340 0.004 0.000 0.216 16 L C 1.700 177.976 176.870 -0.989 0.000 1.074 16 L CA 1.865 56.289 54.840 -0.693 0.000 0.763 16 L CB -0.694 41.013 42.059 -0.587 0.000 0.890 16 L HN 0.453 nan 8.230 nan 0.000 0.434 17 D N -0.339 119.729 120.400 -0.554 0.000 2.123 17 D HA -0.221 4.422 4.640 0.004 0.000 0.196 17 D C 2.177 178.328 176.300 -0.248 0.000 0.992 17 D CA 1.228 55.022 54.000 -0.343 0.000 0.833 17 D CB 0.056 40.783 40.800 -0.121 0.000 0.954 17 D HN 0.326 nan 8.370 nan 0.000 0.455 18 K N 0.639 120.920 120.400 -0.199 0.000 2.097 18 K HA -0.138 4.185 4.320 0.004 0.000 0.206 18 K C 1.644 178.184 176.600 -0.099 0.000 1.049 18 K CA 1.075 57.296 56.287 -0.110 0.000 0.933 18 K CB 0.163 32.614 32.500 -0.082 0.000 0.717 18 K HN -0.027 nan 8.250 nan 0.000 0.442 19 N N -0.078 118.510 118.700 -0.187 0.000 2.216 19 N HA -0.135 4.608 4.740 0.004 0.000 0.183 19 N C 1.627 177.194 175.510 0.096 0.000 1.017 19 N CA 1.099 54.109 53.050 -0.066 0.000 0.861 19 N CB -0.384 37.999 38.487 -0.173 0.000 0.986 19 N HN 0.258 nan 8.380 nan 0.000 0.428 20 Y N 1.622 121.838 120.300 -0.140 0.000 2.181 20 Y HA 0.010 4.563 4.550 0.004 0.000 0.288 20 Y C 2.647 178.393 175.900 -0.257 0.000 1.146 20 Y CA 0.223 58.024 58.100 -0.497 0.000 1.164 20 Y CB -0.933 36.824 38.460 -1.171 0.000 0.982 20 Y HN -0.014 nan 8.280 nan 0.000 0.515 21 S N -0.167 115.545 115.700 0.019 0.000 2.368 21 S HA -0.203 4.269 4.470 0.004 0.000 0.225 21 S C 2.070 176.738 174.600 0.114 0.000 1.030 21 S CA 1.653 59.898 58.200 0.075 0.000 0.999 21 S CB -0.221 63.003 63.200 0.041 0.000 0.844 21 S HN 0.254 nan 8.310 nan 0.000 0.459 22 K N 2.353 122.816 120.400 0.104 0.000 2.025 22 K HA 0.131 4.454 4.320 0.004 0.000 0.207 22 K C 2.011 178.696 176.600 0.141 0.000 1.049 22 K CA 1.487 57.839 56.287 0.108 0.000 0.933 22 K CB -0.920 31.638 32.500 0.096 0.000 0.714 22 K HN 0.202 nan 8.250 nan 0.000 0.438 23 A N 0.962 123.905 122.820 0.205 0.000 1.908 23 A HA -0.227 4.095 4.320 0.004 0.000 0.218 23 A C 2.207 179.913 177.584 0.204 0.000 1.181 23 A CA 2.060 54.203 52.037 0.177 0.000 0.627 23 A CB -0.750 18.359 19.000 0.182 0.000 0.818 23 A HN 0.631 nan 8.150 nan 0.000 0.445 24 E N -0.060 120.346 120.200 0.342 0.000 2.058 24 E HA -0.271 4.082 4.350 0.004 0.000 0.194 24 E C 2.102 178.784 176.600 0.136 0.000 0.997 24 E CA 1.616 58.184 56.400 0.279 0.000 0.801 24 E CB -0.191 29.733 29.700 0.373 0.000 0.746 24 E HN 0.628 nan 8.360 nan 0.000 0.450 25 K N 0.384 120.856 120.400 0.120 0.000 2.032 25 K HA -0.170 4.153 4.320 0.004 0.000 0.209 25 K C 2.271 178.903 176.600 0.054 0.000 1.048 25 K CA 1.535 57.867 56.287 0.076 0.000 0.927 25 K CB -0.134 32.407 32.500 0.068 0.000 0.712 25 K HN 0.215 nan 8.250 nan 0.000 0.441 26 L N 0.623 121.881 121.223 0.058 0.000 2.109 26 L HA -0.095 4.248 4.340 0.004 0.000 0.207 26 L C 2.398 179.279 176.870 0.020 0.000 1.086 26 L CA 0.722 55.585 54.840 0.038 0.000 0.760 26 L CB -0.223 41.863 42.059 0.045 0.000 0.910 26 L HN 0.204 nan 8.230 nan 0.000 0.437 27 I N -0.231 120.351 120.570 0.020 0.000 2.394 27 I HA -0.251 3.921 4.170 0.004 0.000 0.251 27 I C 2.415 178.525 176.117 -0.011 0.000 1.136 27 I CA 1.210 62.505 61.300 -0.008 0.000 1.425 27 I CB -0.152 37.832 38.000 -0.027 0.000 1.079 27 I HN 0.204 nan 8.210 nan 0.000 0.425 28 K N 0.648 121.050 120.400 0.004 0.000 2.097 28 K HA -0.168 4.155 4.320 0.004 0.000 0.205 28 K C 1.938 178.533 176.600 -0.008 0.000 1.050 28 K CA 1.233 57.519 56.287 -0.003 0.000 0.938 28 K CB -0.064 32.443 32.500 0.011 0.000 0.718 28 K HN 0.354 nan 8.250 nan 0.000 0.442 29 E N 0.486 120.685 120.200 -0.002 0.000 2.077 29 E HA -0.189 4.164 4.350 0.004 0.000 0.193 29 E C 2.037 178.623 176.600 -0.023 0.000 0.989 29 E CA 1.105 57.500 56.400 -0.008 0.000 0.800 29 E CB -0.092 29.608 29.700 -0.001 0.000 0.746 29 E HN 0.323 nan 8.360 nan 0.000 0.452 30 A N 0.897 123.700 122.820 -0.028 0.000 1.930 30 A HA -0.175 4.148 4.320 0.004 0.000 0.217 30 A C 2.244 179.801 177.584 -0.045 0.000 1.175 30 A CA 1.610 53.619 52.037 -0.046 0.000 0.627 30 A CB -0.530 18.440 19.000 -0.050 0.000 0.815 30 A HN 0.221 nan 8.150 nan 0.000 0.443 31 S N -0.453 115.225 115.700 -0.038 0.000 2.382 31 S HA -0.180 4.293 4.470 0.004 0.000 0.228 31 S C 2.018 176.594 174.600 -0.039 0.000 1.027 31 S CA 1.620 59.796 58.200 -0.040 0.000 0.991 31 S CB -0.279 62.897 63.200 -0.039 0.000 0.823 31 S HN 0.458 nan 8.310 nan 0.000 0.469 32 K N 1.117 121.498 120.400 -0.033 0.000 2.209 32 K HA 0.004 4.327 4.320 0.004 0.000 0.204 32 K C 1.828 178.407 176.600 -0.036 0.000 1.048 32 K CA 1.094 57.362 56.287 -0.030 0.000 0.940 32 K CB -0.393 32.093 32.500 -0.022 0.000 0.729 32 K HN 0.617 nan 8.250 nan 0.000 0.451 33 E N -0.562 119.613 120.200 -0.042 0.000 2.481 33 E HA -0.004 4.349 4.350 0.004 0.000 0.195 33 E C 0.662 177.227 176.600 -0.059 0.000 1.047 33 E CA 0.417 56.787 56.400 -0.050 0.000 0.867 33 E CB 0.183 29.848 29.700 -0.058 0.000 0.858 33 E HN 0.476 nan 8.360 nan 0.000 0.513 34 G N 1.047 109.811 108.800 -0.059 0.000 2.159 34 G HA2 -0.275 3.687 3.960 0.004 0.000 0.227 34 G HA3 -0.275 3.687 3.960 0.004 0.000 0.227 34 G C 0.351 175.200 174.900 -0.085 0.000 0.986 34 G CA -0.072 44.986 45.100 -0.071 0.000 0.651 34 G HN 0.432 nan 8.290 nan 0.000 0.523 35 A N -0.111 122.664 122.820 -0.075 0.000 2.511 35 A HA 0.612 4.934 4.320 0.004 0.000 0.242 35 A C 1.166 178.717 177.584 -0.056 0.000 1.069 35 A CA 1.292 53.285 52.037 -0.073 0.000 0.763 35 A CB 0.271 19.237 19.000 -0.057 0.000 1.001 35 A HN 0.452 nan 8.150 nan 0.000 0.498 36 K N 0.392 120.752 120.400 -0.066 0.000 2.354 36 K HA 0.250 4.572 4.320 0.004 0.000 0.194 36 K C -0.469 176.290 176.600 0.265 0.000 1.045 36 K CA 0.191 56.478 56.287 -0.000 0.000 1.026 36 K CB 0.335 32.636 32.500 -0.332 0.000 0.866 36 K HN 0.546 nan 8.250 nan 0.000 0.530 37 L N 0.723 122.071 121.223 0.209 0.000 2.464 37 L HA 0.397 4.740 4.340 0.004 0.000 0.266 37 L C -1.328 175.611 176.870 0.115 0.000 0.965 37 L CA -0.990 54.001 54.840 0.252 0.000 0.833 37 L CB 2.115 44.354 42.059 0.300 0.000 1.296 37 L HN -0.105 nan 8.230 nan 0.000 0.405 38 V N 2.521 122.488 119.914 0.089 0.000 2.823 38 V HA 0.890 5.013 4.120 0.004 0.000 0.312 38 V C -1.035 175.090 176.094 0.051 0.000 1.072 38 V CA -0.732 61.594 62.300 0.044 0.000 0.937 38 V CB 1.831 33.657 31.823 0.005 0.000 1.013 38 V HN 0.532 nan 8.190 nan 0.000 0.430 39 V N 4.727 124.680 119.914 0.064 0.000 2.540 39 V HA 0.553 4.676 4.120 0.004 0.000 0.302 39 V C -0.085 176.039 176.094 0.051 0.000 1.035 39 V CA -0.447 61.897 62.300 0.072 0.000 0.873 39 V CB 1.491 33.384 31.823 0.117 0.000 0.992 39 V HN 0.860 nan 8.190 nan 0.000 0.428 40 L N 5.658 126.883 121.223 0.004 0.000 2.358 40 L HA 0.566 4.909 4.340 0.004 0.000 0.268 40 L C -2.252 174.649 176.870 0.050 0.000 1.032 40 L CA -1.901 52.913 54.840 -0.043 0.000 0.805 40 L CB 2.254 44.140 42.059 -0.289 0.000 1.253 40 L HN 0.425 nan 8.230 nan 0.000 0.452 41 P HA 0.005 nan 4.420 nan 0.000 0.274 41 P C -0.983 176.417 177.300 0.167 0.000 1.260 41 P CA -0.465 62.685 63.100 0.084 0.000 0.793 41 P CB 0.378 32.103 31.700 0.041 0.000 1.048 42 E N 1.067 121.336 120.200 0.115 0.000 2.413 42 E HA -0.001 4.352 4.350 0.004 0.000 0.263 42 E C -0.041 176.679 176.600 0.200 0.000 1.015 42 E CA -0.239 56.265 56.400 0.174 0.000 0.916 42 E CB -0.272 29.524 29.700 0.159 0.000 0.947 42 E HN 0.323 nan 8.360 nan 0.000 0.440 43 L N 5.026 126.386 121.223 0.227 0.000 3.954 43 L HA -0.275 4.067 4.340 0.004 0.000 0.462 43 L C 0.819 177.764 176.870 0.124 0.000 1.195 43 L CA 0.257 55.213 54.840 0.193 0.000 0.739 43 L CB -1.832 40.383 42.059 0.260 0.000 1.599 43 L HN 0.641 nan 8.230 nan 0.000 0.838 44 F N 0.018 120.036 119.950 0.114 0.000 2.407 44 F HA -0.078 4.452 4.527 0.004 0.000 0.299 44 F C 1.954 177.802 175.800 0.081 0.000 1.097 44 F CA 1.220 59.269 58.000 0.082 0.000 1.422 44 F CB -0.196 38.867 39.000 0.106 0.000 1.067 44 F HN 0.394 nan 8.300 nan 0.000 0.539 45 D N 0.357 120.114 120.400 -1.072 0.000 2.162 45 D HA -0.122 4.520 4.640 0.004 0.000 0.205 45 D C 1.829 177.897 176.300 -0.387 0.000 0.964 45 D CA 1.832 55.276 54.000 -0.925 0.000 0.847 45 D CB -1.327 39.039 40.800 -0.724 0.000 0.988 45 D HN 0.446 nan 8.370 nan 0.000 0.480 46 T N -3.716 110.749 114.554 -0.149 0.000 3.037 46 T HA 0.458 4.811 4.350 0.004 0.000 0.251 46 T C 1.232 175.985 174.700 0.090 0.000 1.079 46 T CA 0.347 62.470 62.100 0.037 0.000 1.067 46 T CB 0.175 69.190 68.868 0.246 0.000 0.948 46 T HN 0.564 nan 8.240 nan 0.000 0.496 47 G N 0.491 109.302 108.800 0.019 0.000 2.710 47 G HA2 -0.130 3.833 3.960 0.004 0.000 0.668 47 G HA3 -0.130 3.833 3.960 0.004 0.000 0.668 47 G C -0.272 174.537 174.900 -0.151 0.000 1.320 47 G CA -0.018 45.053 45.100 -0.047 0.000 0.860 47 G HN 0.355 nan 8.290 nan 0.000 0.538 48 Y N 0.414 120.472 120.300 -0.403 0.000 2.736 48 Y HA 0.387 4.939 4.550 0.004 0.000 0.272 48 Y C 1.685 177.204 175.900 -0.637 0.000 1.118 48 Y CA 0.751 58.605 58.100 -0.411 0.000 1.248 48 Y CB 0.481 38.946 38.460 0.009 0.000 1.437 48 Y HN 0.513 nan 8.280 nan 0.000 0.481 49 N N 1.798 120.373 118.700 -0.208 0.000 3.178 49 N HA 0.092 4.835 4.740 0.004 0.000 0.300 49 N C -1.530 173.858 175.510 -0.203 0.000 1.242 49 N CA -0.076 52.939 53.050 -0.057 0.000 1.192 49 N CB -1.074 37.537 38.487 0.206 0.000 1.463 49 N HN 0.037 nan 8.380 nan 0.000 0.539 50 F N 0.044 119.958 119.950 -0.061 0.000 2.506 50 F HA 0.103 4.633 4.527 0.004 0.000 0.351 50 F C 1.858 177.604 175.800 -0.089 0.000 1.136 50 F CA -0.196 57.661 58.000 -0.239 0.000 1.298 50 F CB 0.700 39.248 39.000 -0.753 0.000 1.145 50 F HN 0.294 nan 8.300 nan 0.000 0.593 51 E N -0.041 120.227 120.200 0.113 0.000 2.318 51 E HA 0.042 4.395 4.350 0.004 0.000 0.193 51 E C -0.010 176.668 176.600 0.130 0.000 0.998 51 E CA 0.533 57.005 56.400 0.120 0.000 0.859 51 E CB 0.357 30.100 29.700 0.072 0.000 0.812 51 E HN 0.607 nan 8.360 nan 0.000 0.492 52 S N -1.436 114.278 115.700 0.023 0.000 2.588 52 S HA 0.325 4.797 4.470 0.004 0.000 0.269 52 S C 0.112 174.593 174.600 -0.199 0.000 1.157 52 S CA -0.974 57.254 58.200 0.047 0.000 0.824 52 S CB 2.063 65.263 63.200 -0.000 0.000 1.126 52 S HN 0.039 nan 8.310 nan 0.000 0.464 53 R N 0.335 120.826 120.500 -0.015 0.000 2.115 53 R HA -0.044 4.299 4.340 0.004 0.000 0.230 53 R C 1.833 177.996 176.300 -0.229 0.000 1.111 53 R CA 1.771 57.782 56.100 -0.148 0.000 0.976 53 R CB -0.392 29.929 30.300 0.037 0.000 0.870 53 R HN 0.793 nan 8.270 nan 0.000 0.445 54 E N 0.873 120.981 120.200 -0.154 0.000 2.110 54 E HA -0.229 4.123 4.350 0.004 0.000 0.193 54 E C 1.641 178.168 176.600 -0.121 0.000 0.988 54 E CA 1.696 58.027 56.400 -0.115 0.000 0.804 54 E CB -0.027 29.614 29.700 -0.097 0.000 0.745 54 E HN 0.419 nan 8.360 nan 0.000 0.458 55 E N -0.603 119.486 120.200 -0.185 0.000 2.058 55 E HA -0.191 4.162 4.350 0.004 0.000 0.194 55 E C 2.044 178.445 176.600 -0.332 0.000 0.997 55 E CA 1.501 57.790 56.400 -0.184 0.000 0.801 55 E CB -0.106 29.523 29.700 -0.119 0.000 0.746 55 E HN 0.264 nan 8.360 nan 0.000 0.450 56 V N 0.004 119.504 119.914 -0.690 0.000 2.488 56 V HA -0.137 3.986 4.120 0.004 0.000 0.246 56 V C 1.905 177.710 176.094 -0.482 0.000 1.046 56 V CA 1.514 63.230 62.300 -0.972 0.000 1.053 56 V CB -0.470 30.137 31.823 -2.028 0.000 0.679 56 V HN 0.415 nan 8.190 nan 0.000 0.458 57 F N 1.645 121.320 119.950 -0.459 0.000 2.161 57 F HA -0.170 4.359 4.527 0.004 0.000 0.300 57 F C 1.930 177.606 175.800 -0.207 0.000 1.089 57 F CA 2.267 60.092 58.000 -0.291 0.000 1.282 57 F CB -0.199 38.653 39.000 -0.248 0.000 1.010 57 F HN 0.295 nan 8.300 nan 0.000 0.485 58 D N -0.425 119.945 120.400 -0.050 0.000 2.348 58 D HA -0.062 4.580 4.640 0.004 0.000 0.216 58 D C 2.030 178.247 176.300 -0.139 0.000 0.970 58 D CA 1.387 55.347 54.000 -0.066 0.000 0.889 58 D CB -0.030 40.760 40.800 -0.017 0.000 0.912 58 D HN 0.400 nan 8.370 nan 0.000 0.524 59 V N -2.988 116.816 119.914 -0.183 0.000 3.612 59 V HA 0.458 4.581 4.120 0.004 0.000 0.268 59 V C 1.022 177.020 176.094 -0.160 0.000 1.365 59 V CA -0.260 61.951 62.300 -0.148 0.000 1.044 59 V CB -0.382 31.373 31.823 -0.113 0.000 0.820 59 V HN 0.004 nan 8.190 nan 0.000 0.444 60 A N 1.952 124.635 122.820 -0.227 0.000 2.546 60 A HA 0.449 4.771 4.320 0.004 0.000 0.243 60 A C 0.266 177.753 177.584 -0.162 0.000 1.063 60 A CA 0.265 52.194 52.037 -0.180 0.000 0.757 60 A CB 0.003 18.869 19.000 -0.223 0.000 0.991 60 A HN 0.541 nan 8.150 nan 0.000 0.503 61 Q N 1.101 120.861 119.800 -0.066 0.000 2.235 61 Q HA 0.273 4.616 4.340 0.004 0.000 0.256 61 Q C -0.027 175.958 176.000 -0.025 0.000 0.951 61 Q CA -0.427 55.353 55.803 -0.039 0.000 0.890 61 Q CB 1.552 30.303 28.738 0.021 0.000 1.279 61 Q HN 0.890 nan 8.270 nan 0.000 0.444 62 Q N 1.718 121.496 119.800 -0.036 0.000 2.340 62 Q HA 0.370 4.712 4.340 0.004 0.000 0.249 62 Q C -0.920 175.059 176.000 -0.035 0.000 0.957 62 Q CA -0.105 55.683 55.803 -0.025 0.000 0.882 62 Q CB 0.654 29.371 28.738 -0.034 0.000 1.235 62 Q HN 0.569 nan 8.270 nan 0.000 0.439 63 I N 5.314 125.858 120.570 -0.043 0.000 2.404 63 I HA 0.282 4.454 4.170 0.004 0.000 0.293 63 I C -1.731 174.257 176.117 -0.215 0.000 0.992 63 I CA -2.037 59.190 61.300 -0.122 0.000 1.149 63 I CB 2.143 40.111 38.000 -0.053 0.000 1.315 63 I HN 0.691 nan 8.210 nan 0.000 0.446 64 P HA 0.052 nan 4.420 nan 0.000 0.267 64 P C 0.470 177.630 177.300 -0.234 0.000 1.289 64 P CA 0.291 63.100 63.100 -0.484 0.000 0.866 64 P CB 0.388 31.464 31.700 -1.039 0.000 1.309 65 E N 0.230 120.340 120.200 -0.151 0.000 2.427 65 E HA 0.045 4.398 4.350 0.004 0.000 0.196 65 E C 1.151 177.719 176.600 -0.053 0.000 1.028 65 E CA 0.175 56.524 56.400 -0.086 0.000 0.864 65 E CB -0.866 28.797 29.700 -0.061 0.000 0.813 65 E HN 0.081 nan 8.360 nan 0.000 0.514 66 G N 1.467 110.238 108.800 -0.048 0.000 2.684 66 G HA2 -0.049 3.914 3.960 0.004 0.000 0.255 66 G HA3 -0.049 3.914 3.960 0.004 0.000 0.255 66 G C 0.696 175.597 174.900 0.003 0.000 1.219 66 G CA -0.414 44.675 45.100 -0.018 0.000 0.901 66 G HN -0.085 nan 8.290 nan 0.000 0.548 67 E N -0.327 119.894 120.200 0.034 0.000 2.110 67 E HA -0.114 4.238 4.350 0.004 0.000 0.193 67 E C 2.747 179.332 176.600 -0.024 0.000 0.988 67 E CA 1.699 58.127 56.400 0.046 0.000 0.804 67 E CB -0.481 29.316 29.700 0.161 0.000 0.745 67 E HN 0.478 nan 8.360 nan 0.000 0.458 68 T N 0.659 115.259 114.554 0.077 0.000 2.732 68 T HA -0.079 4.274 4.350 0.004 0.000 0.261 68 T C 2.001 176.774 174.700 0.121 0.000 1.040 68 T CA 1.751 63.910 62.100 0.097 0.000 1.145 68 T CB -0.407 68.607 68.868 0.244 0.000 0.866 68 T HN 0.163 nan 8.240 nan 0.000 0.427 69 T N 1.927 116.530 114.554 0.082 0.000 2.821 69 T HA -0.095 4.257 4.350 0.004 0.000 0.267 69 T C 2.271 176.975 174.700 0.007 0.000 1.046 69 T CA 1.498 63.631 62.100 0.055 0.000 1.139 69 T CB -0.646 68.210 68.868 -0.019 0.000 0.871 69 T HN 0.391 nan 8.240 nan 0.000 0.454 70 T N 1.980 116.526 114.554 -0.012 0.000 2.708 70 T HA -0.062 4.290 4.350 0.004 0.000 0.266 70 T C 1.556 176.238 174.700 -0.031 0.000 1.037 70 T CA 1.221 63.306 62.100 -0.024 0.000 1.146 70 T CB -0.574 68.284 68.868 -0.016 0.000 0.865 70 T HN 0.496 nan 8.240 nan 0.000 0.435 71 F N 1.843 121.680 119.950 -0.189 0.000 2.095 71 F HA 0.029 4.559 4.527 0.004 0.000 0.298 71 F C 0.849 176.574 175.800 -0.124 0.000 1.104 71 F CA 0.830 58.693 58.000 -0.228 0.000 1.232 71 F CB -0.433 38.236 39.000 -0.552 0.000 0.987 71 F HN 0.029 nan 8.300 nan 0.000 0.475 75 L N 2.149 123.171 121.223 -0.334 0.000 2.046 75 L HA 0.061 4.404 4.340 0.004 0.000 0.208 75 L C 2.273 179.009 176.870 -0.224 0.000 1.077 75 L CA 2.498 57.145 54.840 -0.320 0.000 0.747 75 L CB -0.404 41.325 42.059 -0.549 0.000 0.896 75 L HN 0.228 nan 8.230 nan 0.000 0.432 76 A N -0.605 122.079 122.820 -0.227 0.000 1.933 76 A HA -0.227 4.096 4.320 0.004 0.000 0.218 76 A C 2.547 180.026 177.584 -0.175 0.000 1.175 76 A CA 1.717 53.638 52.037 -0.193 0.000 0.628 76 A CB -0.621 18.262 19.000 -0.195 0.000 0.814 76 A HN 0.496 nan 8.150 nan 0.000 0.444 77 R N -0.268 120.144 120.500 -0.148 0.000 2.073 77 R HA -0.133 4.210 4.340 0.004 0.000 0.229 77 R C 2.199 178.441 176.300 -0.098 0.000 1.120 77 R CA 1.583 57.613 56.100 -0.116 0.000 0.967 77 R CB -0.308 29.939 30.300 -0.088 0.000 0.862 77 R HN 0.715 nan 8.270 nan 0.000 0.436 78 E N 0.447 120.589 120.200 -0.096 0.000 2.085 78 E HA -0.189 4.164 4.350 0.004 0.000 0.194 78 E C 1.728 178.285 176.600 -0.071 0.000 0.994 78 E CA 1.296 57.652 56.400 -0.073 0.000 0.801 78 E CB 0.019 29.677 29.700 -0.069 0.000 0.743 78 E HN 0.406 nan 8.360 nan 0.000 0.453 79 L N -0.845 120.325 121.223 -0.088 0.000 2.554 79 L HA 0.250 4.592 4.340 0.004 0.000 0.225 79 L C 1.274 178.093 176.870 -0.085 0.000 1.104 79 L CA 0.290 55.083 54.840 -0.078 0.000 0.866 79 L CB 0.323 42.335 42.059 -0.079 0.000 1.047 79 L HN 0.353 nan 8.230 nan 0.000 0.468 80 G N 1.670 110.404 108.800 -0.110 0.000 2.246 80 G HA2 -0.234 3.729 3.960 0.004 0.000 0.273 80 G HA3 -0.234 3.729 3.960 0.004 0.000 0.273 80 G C -0.263 174.550 174.900 -0.144 0.000 1.055 80 G CA 0.627 45.653 45.100 -0.123 0.000 0.851 80 G HN 0.278 nan 8.290 nan 0.000 0.500 81 L N -3.810 117.303 121.223 -0.184 0.000 2.301 81 L HA 0.976 5.318 4.340 0.004 0.000 0.249 81 L C -0.347 176.354 176.870 -0.282 0.000 1.069 81 L CA -3.013 51.741 54.840 -0.143 0.000 0.865 81 L CB 0.461 42.505 42.059 -0.026 0.000 1.467 81 L HN -0.024 nan 8.230 nan 0.000 0.419 82 Y N 0.163 120.489 120.300 0.044 0.000 2.387 82 Y HA 0.814 5.366 4.550 0.005 0.000 0.336 82 Y C -0.245 175.649 175.900 -0.010 0.000 1.067 82 Y CA -0.404 57.703 58.100 0.012 0.000 1.114 82 Y CB 1.825 40.302 38.460 0.028 0.000 1.208 82 Y HN 0.387 nan 8.280 nan 0.000 0.458 83 I N 2.786 123.415 120.570 0.098 0.000 2.582 83 I HA 0.480 4.653 4.170 0.004 0.000 0.292 83 I C -1.298 174.836 176.117 0.029 0.000 1.066 83 I CA -1.037 60.283 61.300 0.032 0.000 1.053 83 I CB 2.095 40.069 38.000 -0.045 0.000 1.241 83 I HN 0.197 nan 8.210 nan 0.000 0.421 84 V N 4.599 124.533 119.914 0.034 0.000 2.487 84 V HA 0.863 4.986 4.120 0.004 0.000 0.298 84 V C -0.221 175.911 176.094 0.062 0.000 1.028 84 V CA -0.357 61.968 62.300 0.042 0.000 0.860 84 V CB 1.595 33.454 31.823 0.061 0.000 0.991 84 V HN 0.856 nan 8.190 nan 0.000 0.427 85 A N 3.349 126.233 122.820 0.107 0.000 2.486 85 A HA 0.856 5.178 4.320 0.004 0.000 0.300 85 A C -0.021 177.728 177.584 0.275 0.000 1.048 85 A CA -0.183 51.950 52.037 0.160 0.000 0.696 85 A CB 1.718 20.797 19.000 0.132 0.000 1.278 85 A HN 1.075 nan 8.150 nan 0.000 0.405 86 G N 0.209 109.205 108.800 0.326 0.000 2.403 86 G HA2 0.537 4.499 3.960 0.004 0.000 0.259 86 G HA3 0.537 4.499 3.960 0.004 0.000 0.259 86 G C -0.155 174.959 174.900 0.357 0.000 1.244 86 G CA 0.526 45.813 45.100 0.312 0.000 0.849 86 G HN 1.161 nan 8.290 nan 0.000 0.532 87 T N -0.238 114.464 114.554 0.247 0.000 2.982 87 T HA 0.576 4.929 4.350 0.004 0.000 0.321 87 T C -0.208 174.584 174.700 0.153 0.000 1.229 87 T CA 0.025 62.237 62.100 0.187 0.000 1.044 87 T CB 1.236 70.232 68.868 0.214 0.000 1.184 87 T HN 1.156 nan 8.240 nan 0.000 0.477 88 A N 3.190 126.104 122.820 0.156 0.000 2.451 88 A HA 0.490 4.813 4.320 0.004 0.000 0.266 88 A C 0.267 177.950 177.584 0.165 0.000 1.119 88 A CA -0.247 51.920 52.037 0.218 0.000 0.786 88 A CB -0.089 19.055 19.000 0.241 0.000 1.061 88 A HN 0.808 nan 8.150 nan 0.000 0.503 89 E N 2.774 123.099 120.200 0.209 0.000 2.146 89 E HA 0.305 4.657 4.350 0.004 0.000 0.282 89 E C -0.371 176.334 176.600 0.176 0.000 0.989 89 E CA -0.541 55.968 56.400 0.182 0.000 0.799 89 E CB 0.631 30.462 29.700 0.218 0.000 1.088 89 E HN 0.593 nan 8.360 nan 0.000 0.397 90 K N 2.945 123.379 120.400 0.057 0.000 2.211 90 K HA 0.233 4.556 4.320 0.004 0.000 0.275 90 K C -1.217 175.428 176.600 0.076 0.000 1.024 90 K CA -0.430 55.844 56.287 -0.022 0.000 0.887 90 K CB 1.425 33.782 32.500 -0.238 0.000 1.084 90 K HN 0.328 nan 8.250 nan 0.000 0.463 91 S N 3.405 119.208 115.700 0.172 0.000 2.524 91 S HA 0.481 4.953 4.470 0.004 0.000 0.227 91 S C 0.151 174.890 174.600 0.232 0.000 1.304 91 S CA 0.335 58.667 58.200 0.219 0.000 1.185 91 S CB 0.256 63.671 63.200 0.359 0.000 1.104 91 S HN 1.109 nan 8.310 nan 0.000 0.475 92 G N 4.889 113.776 108.800 0.145 0.000 2.565 92 G HA2 -0.329 3.633 3.960 0.004 0.000 0.295 92 G HA3 -0.329 3.633 3.960 0.004 0.000 0.295 92 G C 0.523 175.511 174.900 0.146 0.000 1.165 92 G CA 0.574 45.761 45.100 0.144 0.000 0.977 92 G HN 0.672 nan 8.290 nan 0.000 0.546 93 N N -0.019 118.700 118.700 0.031 0.000 2.336 93 N HA 0.300 5.043 4.740 0.004 0.000 0.189 93 N C -0.167 175.106 175.510 -0.395 0.000 1.113 93 N CA -0.048 52.897 53.050 -0.175 0.000 0.858 93 N CB 0.300 38.495 38.487 -0.486 0.000 0.970 93 N HN 0.396 nan 8.380 nan 0.000 0.471 94 Y N 0.263 120.662 120.300 0.165 0.000 2.534 94 Y HA 0.507 5.060 4.550 0.004 0.000 0.329 94 Y C -0.200 175.711 175.900 0.017 0.000 1.154 94 Y CA -0.902 57.217 58.100 0.031 0.000 1.192 94 Y CB 0.964 39.373 38.460 -0.086 0.000 1.275 94 Y HN -0.198 nan 8.280 nan 0.000 0.491 95 L N 1.493 122.736 121.223 0.033 0.000 2.386 95 L HA 0.500 4.843 4.340 0.004 0.000 0.271 95 L C -1.509 175.373 176.870 0.020 0.000 0.993 95 L CA -1.455 53.437 54.840 0.086 0.000 0.819 95 L CB 1.350 43.452 42.059 0.071 0.000 1.294 95 L HN 0.518 nan 8.230 nan 0.000 0.414 96 Y N 1.296 121.836 120.300 0.399 0.000 2.499 96 Y HA 0.441 4.993 4.550 0.004 0.000 0.347 96 Y C 0.311 176.226 175.900 0.025 0.000 0.987 96 Y CA -0.852 57.396 58.100 0.246 0.000 1.044 96 Y CB 1.732 40.241 38.460 0.081 0.000 1.245 96 Y HN 0.495 nan 8.280 nan 0.000 0.461 97 N N 1.583 120.132 118.700 -0.251 0.000 2.437 97 N HA 0.319 5.061 4.740 0.004 0.000 0.243 97 N C -1.310 174.127 175.510 -0.121 0.000 1.041 97 N CA 0.185 52.880 53.050 -0.591 0.000 0.940 97 N CB 0.596 38.587 38.487 -0.827 0.000 1.133 97 N HN 0.638 nan 8.380 nan 0.000 0.506 98 S N 1.012 116.713 115.700 0.002 0.000 2.751 98 S HA 0.928 5.401 4.470 0.004 0.000 0.310 98 S C -0.972 173.725 174.600 0.163 0.000 1.128 98 S CA -0.760 57.477 58.200 0.062 0.000 0.931 98 S CB 1.691 64.939 63.200 0.079 0.000 1.177 98 S HN 0.690 nan 8.310 nan 0.000 0.530 99 A N 0.957 123.905 122.820 0.214 0.000 2.422 99 A HA 0.765 5.088 4.320 0.004 0.000 0.302 99 A C -0.663 177.039 177.584 0.197 0.000 1.041 99 A CA -0.763 51.423 52.037 0.248 0.000 0.708 99 A CB 0.992 20.185 19.000 0.322 0.000 1.257 99 A HN 1.019 nan 8.150 nan 0.000 0.414 100 V N -0.120 119.895 119.914 0.168 0.000 2.769 100 V HA 0.909 5.031 4.120 0.004 0.000 0.312 100 V C -0.447 175.652 176.094 0.008 0.000 1.058 100 V CA -0.789 61.588 62.300 0.128 0.000 0.952 100 V CB 1.493 33.447 31.823 0.219 0.000 1.019 100 V HN 0.716 nan 8.190 nan 0.000 0.445 101 V N 4.063 123.886 119.914 -0.152 0.000 2.444 101 V HA 0.745 4.868 4.120 0.004 0.000 0.294 101 V C -0.010 175.986 176.094 -0.162 0.000 1.022 101 V CA -0.119 62.030 62.300 -0.252 0.000 0.850 101 V CB 1.386 32.812 31.823 -0.662 0.000 0.992 101 V HN 1.153 nan 8.190 nan 0.000 0.426 102 V N 1.983 121.874 119.914 -0.039 0.000 3.102 102 V HA 1.141 5.264 4.120 0.004 0.000 0.312 102 V C 0.043 176.137 176.094 0.002 0.000 1.135 102 V CA -0.167 62.127 62.300 -0.010 0.000 1.022 102 V CB 1.865 33.694 31.823 0.008 0.000 1.056 102 V HN 1.009 nan 8.190 nan 0.000 0.436 103 G N 0.208 108.960 108.800 -0.080 0.000 2.788 103 G HA2 0.675 4.638 3.960 0.004 0.000 0.293 103 G HA3 0.675 4.638 3.960 0.004 0.000 0.293 103 G C -2.698 172.002 174.900 -0.334 0.000 1.392 103 G CA -1.003 43.883 45.100 -0.357 0.000 0.810 103 G HN 0.500 nan 8.290 nan 0.000 0.508 104 P HA -0.049 nan 4.420 nan 0.000 0.218 104 P C 1.362 178.578 177.300 -0.140 0.000 1.146 104 P CA 1.050 63.995 63.100 -0.259 0.000 0.813 104 P CB 0.185 31.732 31.700 -0.254 0.000 0.778 105 R N -1.711 118.726 120.500 -0.104 0.000 2.432 105 R HA 0.457 4.799 4.340 0.004 0.000 0.260 105 R C 0.931 177.221 176.300 -0.017 0.000 0.935 105 R CA 0.293 56.368 56.100 -0.041 0.000 1.080 105 R CB 0.508 30.801 30.300 -0.012 0.000 1.155 105 R HN 0.178 nan 8.270 nan 0.000 0.531 106 G N 0.260 109.044 108.800 -0.025 0.000 2.280 106 G HA2 -0.233 3.730 3.960 0.004 0.000 0.277 106 G HA3 -0.233 3.730 3.960 0.004 0.000 0.277 106 G C -1.747 173.192 174.900 0.065 0.000 1.288 106 G CA -0.913 44.201 45.100 0.024 0.000 1.075 106 G HN 0.083 nan 8.290 nan 0.000 0.480 107 Y N 1.050 121.336 120.300 -0.024 0.000 2.425 107 Y HA 0.614 5.167 4.550 0.004 0.000 0.331 107 Y C 1.490 177.387 175.900 -0.006 0.000 1.157 107 Y CA 0.376 58.464 58.100 -0.020 0.000 1.372 107 Y CB 0.395 38.848 38.460 -0.011 0.000 1.253 107 Y HN 0.474 nan 8.280 nan 0.000 0.536 108 I N 3.427 123.620 120.570 -0.628 0.000 3.565 108 I HA 0.362 4.535 4.170 0.004 0.000 0.287 108 I C 1.020 176.685 176.117 -0.754 0.000 1.193 108 I CA 0.588 61.586 61.300 -0.503 0.000 1.402 108 I CB 0.486 38.326 38.000 -0.266 0.000 1.284 108 I HN 0.772 nan 8.210 nan 0.000 0.454 109 G N 1.401 109.516 108.800 -1.142 0.000 2.320 109 G HA2 0.331 4.294 3.960 0.004 0.000 0.296 109 G HA3 0.331 4.294 3.960 0.004 0.000 0.296 109 G C -1.843 172.843 174.900 -0.357 0.000 1.306 109 G CA -0.662 44.031 45.100 -0.678 0.000 0.836 109 G HN 0.113 nan 8.290 nan 0.000 0.517 110 K N -1.585 118.861 120.400 0.077 0.000 2.480 110 K HA 0.793 5.116 4.320 0.004 0.000 0.258 110 K C -1.997 174.806 176.600 0.338 0.000 0.990 110 K CA -1.129 55.266 56.287 0.180 0.000 0.857 110 K CB 2.818 35.452 32.500 0.224 0.000 1.384 110 K HN 0.907 nan 8.250 nan 0.000 0.446 111 Y N 0.610 121.009 120.300 0.166 0.000 2.457 111 Y HA 0.485 5.037 4.550 0.004 0.000 0.343 111 Y C -1.522 174.422 175.900 0.074 0.000 0.994 111 Y CA -0.857 57.336 58.100 0.154 0.000 1.031 111 Y CB 2.271 40.871 38.460 0.234 0.000 1.246 111 Y HN 0.662 nan 8.280 nan 0.000 0.449 112 R N 4.511 124.446 120.500 -0.941 0.000 2.387 112 R HA 0.307 4.650 4.340 0.004 0.000 0.314 112 R C -0.896 174.752 176.300 -1.088 0.000 0.958 112 R CA -1.153 54.505 56.100 -0.738 0.000 0.846 112 R CB 1.604 31.616 30.300 -0.480 0.000 1.147 112 R HN 0.645 nan 8.270 nan 0.000 0.447 113 K N 3.780 123.847 120.400 -0.555 0.000 2.437 113 K HA -0.074 4.249 4.320 0.004 0.000 0.277 113 K C 0.940 177.462 176.600 -0.130 0.000 1.073 113 K CA 0.052 56.242 56.287 -0.162 0.000 1.105 113 K CB 0.428 32.988 32.500 0.099 0.000 0.881 113 K HN 0.523 nan 8.250 nan 0.000 0.475 114 I N 3.346 123.854 120.570 -0.104 0.000 2.406 114 I HA -0.136 4.036 4.170 0.004 0.000 0.249 114 I C 0.374 176.294 176.117 -0.329 0.000 1.122 114 I CA 1.052 62.167 61.300 -0.308 0.000 1.431 114 I CB -0.644 37.015 38.000 -0.568 0.000 1.087 114 I HN 0.605 nan 8.210 nan 0.000 0.424 115 H N 1.239 120.363 119.070 0.090 0.000 2.691 115 H HA 0.445 5.004 4.556 0.005 0.000 0.281 115 H C -0.153 175.402 175.328 0.378 0.000 1.121 115 H CA -0.453 55.638 56.048 0.072 0.000 1.254 115 H CB 0.526 30.130 29.762 -0.265 0.000 1.390 115 H HN -0.003 nan 8.280 nan 0.000 0.491 116 L N 2.671 124.130 121.223 0.393 0.000 2.426 116 L HA 0.112 4.454 4.340 0.004 0.000 0.271 116 L C -0.151 177.033 176.870 0.523 0.000 1.169 116 L CA -0.128 54.964 54.840 0.420 0.000 0.836 116 L CB 0.369 42.593 42.059 0.275 0.000 1.112 116 L HN 0.463 nan 8.230 nan 0.000 0.465 117 F N 3.391 123.513 119.950 0.288 0.000 2.427 117 F HA 0.339 4.868 4.527 0.004 0.000 0.346 117 F C 0.371 176.275 175.800 0.174 0.000 1.120 117 F CA -0.311 57.713 58.000 0.039 0.000 1.033 117 F CB 0.421 39.378 39.000 -0.072 0.000 1.126 117 F HN 0.429 nan 8.300 nan 0.000 0.462 118 Y N 3.671 123.521 120.300 -0.749 0.000 2.831 118 Y HA -0.472 4.080 4.550 0.004 0.000 0.469 118 Y C 1.890 177.642 175.900 -0.247 0.000 1.152 118 Y CA 1.915 59.651 58.100 -0.607 0.000 2.680 118 Y CB -0.641 37.285 38.460 -0.890 0.000 1.183 118 Y HN 0.691 nan 8.280 nan 0.000 0.623 119 R N 0.910 121.170 120.500 -0.401 0.000 2.293 119 R HA -0.120 4.223 4.340 0.004 0.000 0.219 119 R C 1.832 177.899 176.300 -0.388 0.000 1.091 119 R CA 1.185 57.009 56.100 -0.459 0.000 1.004 119 R CB -0.321 29.785 30.300 -0.323 0.000 0.865 119 R HN 0.609 nan 8.270 nan 0.000 0.469 120 E N 0.619 120.840 120.200 0.035 0.000 2.209 120 E HA -0.204 4.149 4.350 0.004 0.000 0.196 120 E C 1.386 178.062 176.600 0.126 0.000 0.993 120 E CA 1.065 57.661 56.400 0.326 0.000 0.819 120 E CB 0.092 30.094 29.700 0.503 0.000 0.745 120 E HN 0.286 nan 8.360 nan 0.000 0.477 121 K N 0.186 120.551 120.400 -0.059 0.000 2.362 121 K HA -0.065 4.258 4.320 0.004 0.000 0.200 121 K C 1.825 178.298 176.600 -0.212 0.000 1.046 121 K CA 0.632 56.873 56.287 -0.077 0.000 0.952 121 K CB 0.266 32.716 32.500 -0.083 0.000 0.753 121 K HN 0.023 nan 8.250 nan 0.000 0.466 122 V N 0.406 120.027 119.914 -0.490 0.000 2.871 122 V HA -0.125 3.998 4.120 0.004 0.000 0.256 122 V C 1.319 177.131 176.094 -0.469 0.000 1.082 122 V CA 1.418 63.369 62.300 -0.582 0.000 1.105 122 V CB -0.380 30.881 31.823 -0.938 0.000 0.713 122 V HN 0.152 nan 8.190 nan 0.000 0.473 123 F N -1.961 117.873 119.950 -0.193 0.000 2.557 123 F HA 0.433 4.963 4.527 0.005 0.000 0.278 123 F C 0.777 176.291 175.800 -0.476 0.000 1.051 123 F CA -1.050 56.686 58.000 -0.439 0.000 1.357 123 F CB -0.424 38.101 39.000 -0.792 0.000 1.104 123 F HN -0.032 nan 8.300 nan 0.000 0.654 124 F N 1.134 121.175 119.950 0.151 0.000 2.425 124 F HA 0.442 4.972 4.527 0.004 0.000 0.331 124 F C 0.620 176.407 175.800 -0.021 0.000 1.085 124 F CA -1.365 56.670 58.000 0.058 0.000 1.028 124 F CB 0.492 39.564 39.000 0.120 0.000 1.177 124 F HN -0.274 nan 8.300 nan 0.000 0.487 125 E N 2.139 122.370 120.200 0.051 0.000 2.343 125 E HA 0.269 4.622 4.350 0.004 0.000 0.269 125 E C -2.400 174.261 176.600 0.101 0.000 1.047 125 E CA -2.171 54.204 56.400 -0.042 0.000 0.874 125 E CB 0.367 29.870 29.700 -0.328 0.000 1.033 125 E HN 0.196 nan 8.360 nan 0.000 0.409 126 P HA 0.049 nan 4.420 nan 0.000 0.269 126 P C 0.064 177.441 177.300 0.129 0.000 1.209 126 P CA 0.017 63.173 63.100 0.094 0.000 0.776 126 P CB 0.526 32.248 31.700 0.036 0.000 0.876 127 G N 1.987 110.804 108.800 0.028 0.000 2.484 127 G HA2 0.152 4.115 3.960 0.004 0.000 0.235 127 G HA3 0.152 4.115 3.960 0.004 0.000 0.235 127 G C 0.165 174.987 174.900 -0.131 0.000 1.282 127 G CA -0.251 44.794 45.100 -0.092 0.000 0.857 127 G HN 0.616 nan 8.290 nan 0.000 0.571 128 D N 0.599 120.892 120.400 -0.179 0.000 2.556 128 D HA -0.001 4.641 4.640 0.004 0.000 0.237 128 D C 1.313 177.519 176.300 -0.156 0.000 1.296 128 D CA -0.160 53.756 54.000 -0.140 0.000 0.807 128 D CB -0.241 40.517 40.800 -0.071 0.000 1.084 128 D HN 0.380 nan 8.370 nan 0.000 0.510 129 L N -0.044 121.063 121.223 -0.194 0.000 2.693 129 L HA 0.467 4.810 4.340 0.004 0.000 0.235 129 L C 1.186 178.006 176.870 -0.083 0.000 1.127 129 L CA 0.192 54.960 54.840 -0.120 0.000 0.914 129 L CB 0.024 42.024 42.059 -0.098 0.000 1.193 129 L HN 0.255 nan 8.230 nan 0.000 0.502 130 G N 0.508 109.220 108.800 -0.147 0.000 2.782 130 G HA2 -0.263 3.700 3.960 0.004 0.000 0.228 130 G HA3 -0.263 3.700 3.960 0.004 0.000 0.228 130 G C -0.731 174.105 174.900 -0.107 0.000 1.372 130 G CA -0.760 44.257 45.100 -0.139 0.000 0.862 130 G HN -0.035 nan 8.290 nan 0.000 0.547 131 F N 1.575 121.608 119.950 0.138 0.000 2.390 131 F HA 0.555 5.084 4.527 0.004 0.000 0.361 131 F C 1.069 176.852 175.800 -0.028 0.000 1.124 131 F CA -0.102 57.944 58.000 0.077 0.000 1.149 131 F CB 1.572 40.581 39.000 0.017 0.000 1.160 131 F HN 0.369 nan 8.300 nan 0.000 0.501 132 K N 2.233 122.679 120.400 0.075 0.000 2.156 132 K HA 0.767 5.090 4.320 0.004 0.000 0.250 132 K C -1.118 175.224 176.600 -0.431 0.000 0.955 132 K CA -0.946 55.203 56.287 -0.230 0.000 0.855 132 K CB 2.419 34.696 32.500 -0.373 0.000 1.101 132 K HN 0.258 nan 8.250 nan 0.000 0.434 133 V N 3.150 122.721 119.914 -0.571 0.000 2.555 133 V HA 0.479 4.601 4.120 0.004 0.000 0.302 133 V C -1.112 174.586 176.094 -0.661 0.000 1.038 133 V CA -0.799 61.236 62.300 -0.443 0.000 0.887 133 V CB 0.868 32.559 31.823 -0.219 0.000 0.991 133 V HN 0.535 nan 8.190 nan 0.000 0.434 134 F N 1.639 121.543 119.950 -0.078 0.000 2.520 134 F HA 0.472 5.001 4.527 0.004 0.000 0.322 134 F C 0.114 175.816 175.800 -0.164 0.000 1.103 134 F CA -0.842 57.094 58.000 -0.107 0.000 0.926 134 F CB 1.502 40.440 39.000 -0.104 0.000 1.154 134 F HN 0.383 nan 8.300 nan 0.000 0.453 135 D N 3.678 124.080 120.400 0.004 0.000 2.316 135 D HA 0.238 4.880 4.640 0.004 0.000 0.245 135 D C 0.362 176.532 176.300 -0.216 0.000 1.171 135 D CA -0.078 53.853 54.000 -0.115 0.000 0.856 135 D CB 0.762 41.513 40.800 -0.082 0.000 1.090 135 D HN 0.583 nan 8.370 nan 0.000 0.476 136 I N 1.034 121.332 120.570 -0.454 0.000 3.816 136 I HA 0.474 4.647 4.170 0.004 0.000 0.334 136 I C 1.141 176.808 176.117 -0.750 0.000 1.551 136 I CA -0.400 60.399 61.300 -0.836 0.000 1.153 136 I CB 0.290 37.397 38.000 -1.488 0.000 1.197 136 I HN 0.498 nan 8.210 nan 0.000 0.439 137 G N 3.256 111.832 108.800 -0.372 0.000 4.039 137 G HA2 -0.437 3.526 3.960 0.004 0.000 0.220 137 G HA3 -0.437 3.526 3.960 0.004 0.000 0.220 137 G C 0.576 175.413 174.900 -0.105 0.000 1.391 137 G CA 0.797 45.800 45.100 -0.162 0.000 0.920 137 G HN 0.639 nan 8.290 nan 0.000 0.599 138 F N 1.359 121.252 119.950 -0.094 0.000 2.789 138 F HA 0.777 5.307 4.527 0.004 0.000 0.300 138 F C 0.866 176.617 175.800 -0.081 0.000 1.132 138 F CA 0.386 58.345 58.000 -0.069 0.000 1.404 138 F CB -0.077 38.891 39.000 -0.054 0.000 1.114 138 F HN 1.046 nan 8.300 nan 0.000 0.584 139 A N 0.175 122.707 122.820 -0.481 0.000 2.601 139 A HA 0.599 4.921 4.320 0.004 0.000 0.291 139 A C -1.259 176.137 177.584 -0.313 0.000 1.075 139 A CA -1.218 50.646 52.037 -0.289 0.000 0.671 139 A CB 1.007 19.876 19.000 -0.219 0.000 1.277 139 A HN 0.153 nan 8.150 nan 0.000 0.417 140 K N 0.813 121.110 120.400 -0.172 0.000 2.240 140 K HA 0.588 4.911 4.320 0.004 0.000 0.271 140 K C -1.257 175.283 176.600 -0.099 0.000 1.018 140 K CA -0.479 55.725 56.287 -0.139 0.000 0.874 140 K CB 1.880 34.318 32.500 -0.105 0.000 1.098 140 K HN 0.381 nan 8.250 nan 0.000 0.458 141 V N 2.377 122.250 119.914 -0.068 0.000 2.409 141 V HA 0.386 4.509 4.120 0.004 0.000 0.291 141 V C 0.485 176.632 176.094 0.088 0.000 1.020 141 V CA -0.909 61.394 62.300 0.004 0.000 0.848 141 V CB 1.571 33.388 31.823 -0.011 0.000 0.990 141 V HN 0.924 nan 8.190 nan 0.000 0.430 142 G N 3.264 112.096 108.800 0.054 0.000 2.451 142 G HA2 0.648 4.611 3.960 0.004 0.000 0.303 142 G HA3 0.648 4.611 3.960 0.004 0.000 0.303 142 G C -0.738 174.222 174.900 0.101 0.000 1.166 142 G CA -0.340 44.791 45.100 0.051 0.000 0.884 142 G HN 0.559 nan 8.290 nan 0.000 0.514 146 C N 4.335 123.954 119.300 0.532 0.000 3.399 146 C HA -0.374 4.088 4.460 0.004 0.000 0.191 146 C C 2.160 177.645 174.990 0.825 0.000 1.416 146 C CA 2.069 61.417 59.018 0.550 0.000 1.351 146 C CB -1.397 26.556 27.740 0.355 0.000 3.202 146 C HN 0.920 nan 8.230 nan 0.000 0.917 147 F N 2.490 122.673 119.950 0.389 0.000 2.287 147 F HA -0.048 4.480 4.527 0.003 0.000 0.301 147 F C 1.919 177.872 175.800 0.256 0.000 1.069 147 F CA 2.412 60.517 58.000 0.175 0.000 1.372 147 F CB -0.736 38.382 39.000 0.196 0.000 1.056 147 F HN 0.489 nan 8.300 nan 0.000 0.523 148 D N 0.140 120.807 120.400 0.445 0.000 2.228 148 D HA -0.259 4.384 4.640 0.004 0.000 0.203 148 D C 2.314 178.721 176.300 0.177 0.000 0.988 148 D CA 1.474 55.714 54.000 0.401 0.000 0.864 148 D CB -0.769 40.377 40.800 0.577 0.000 0.928 148 D HN 0.676 nan 8.370 nan 0.000 0.469 149 W N 0.210 121.601 121.300 0.151 0.000 2.374 149 W HA -0.177 4.485 4.660 0.004 0.000 0.288 149 W C 1.672 178.157 176.519 -0.056 0.000 1.218 149 W CA -0.012 57.319 57.345 -0.023 0.000 1.245 149 W CB -1.314 28.160 29.460 0.024 0.000 1.126 149 W HN -0.106 nan 8.180 nan 0.000 0.545 150 F N 1.221 120.403 119.950 -1.279 0.000 2.293 150 F HA 0.037 4.565 4.527 0.002 0.000 0.300 150 F C 0.455 175.577 175.800 -1.130 0.000 1.086 150 F CA 0.818 57.832 58.000 -1.644 0.000 1.375 150 F CB -0.404 37.430 39.000 -1.943 0.000 1.045 150 F HN -0.357 nan 8.300 nan 0.000 0.516 151 F N 2.292 121.918 119.950 -0.539 0.000 2.371 151 F HA 0.296 4.826 4.527 0.005 0.000 0.363 151 F C -1.295 174.323 175.800 -0.303 0.000 1.122 151 F CA -2.964 54.780 58.000 -0.427 0.000 1.129 151 F CB 0.160 38.785 39.000 -0.624 0.000 1.173 151 F HN -0.187 nan 8.300 nan 0.000 0.489 152 P HA -0.195 nan 4.420 nan 0.000 0.219 152 P C 0.788 178.029 177.300 -0.099 0.000 1.146 152 P CA 1.392 64.411 63.100 -0.135 0.000 0.808 152 P CB 0.311 31.916 31.700 -0.159 0.000 0.779 153 E N -0.046 120.129 120.200 -0.043 0.000 2.204 153 E HA -0.109 4.244 4.350 0.004 0.000 0.195 153 E C 2.197 178.681 176.600 -0.193 0.000 0.990 153 E CA 1.218 57.596 56.400 -0.037 0.000 0.821 153 E CB -0.674 29.075 29.700 0.081 0.000 0.750 153 E HN 0.281 nan 8.360 nan 0.000 0.477 154 S N 0.691 116.224 115.700 -0.279 0.000 2.344 154 S HA -0.188 4.285 4.470 0.004 0.000 0.217 154 S C 2.176 176.377 174.600 -0.666 0.000 1.033 154 S CA 1.121 58.816 58.200 -0.841 0.000 1.017 154 S CB -0.516 62.435 63.200 -0.414 0.000 0.941 154 S HN 0.445 nan 8.310 nan 0.000 0.430 155 A N 1.756 124.384 122.820 -0.319 0.000 1.933 155 A HA -0.106 4.216 4.320 0.004 0.000 0.218 155 A C 2.070 179.573 177.584 -0.136 0.000 1.175 155 A CA 1.875 53.791 52.037 -0.201 0.000 0.628 155 A CB -0.542 18.390 19.000 -0.113 0.000 0.814 155 A HN 0.344 nan 8.150 nan 0.000 0.444 156 R N -0.111 120.321 120.500 -0.113 0.000 2.081 156 R HA -0.080 4.263 4.340 0.004 0.000 0.235 156 R C 2.019 178.325 176.300 0.010 0.000 1.131 156 R CA 2.554 58.648 56.100 -0.010 0.000 0.960 156 R CB -1.355 28.930 30.300 -0.024 0.000 0.856 156 R HN 0.420 nan 8.270 nan 0.000 0.436 157 T N 1.150 115.648 114.554 -0.093 0.000 2.777 157 T HA -0.054 4.298 4.350 0.004 0.000 0.266 157 T C 1.745 176.418 174.700 -0.045 0.000 1.040 157 T CA 1.523 63.598 62.100 -0.043 0.000 1.141 157 T CB -0.194 68.647 68.868 -0.044 0.000 0.868 157 T HN 0.139 nan 8.240 nan 0.000 0.444 158 L N 0.790 121.938 121.223 -0.125 0.000 2.042 158 L HA -0.114 4.229 4.340 0.004 0.000 0.210 158 L C 3.040 179.871 176.870 -0.065 0.000 1.076 158 L CA 1.336 56.130 54.840 -0.077 0.000 0.749 158 L CB -0.666 41.333 42.059 -0.099 0.000 0.893 158 L HN 0.244 nan 8.230 nan 0.000 0.432 159 A N -0.132 122.663 122.820 -0.042 0.000 1.930 159 A HA -0.132 4.191 4.320 0.004 0.000 0.217 159 A C 2.256 179.722 177.584 -0.197 0.000 1.175 159 A CA 1.219 53.211 52.037 -0.075 0.000 0.627 159 A CB -0.643 18.408 19.000 0.085 0.000 0.815 159 A HN 0.351 nan 8.150 nan 0.000 0.443 160 L N -0.751 120.448 121.223 -0.039 0.000 2.131 160 L HA -0.155 4.187 4.340 0.004 0.000 0.210 160 L C 2.001 178.813 176.870 -0.097 0.000 1.092 160 L CA 1.343 56.158 54.840 -0.040 0.000 0.759 160 L CB -0.262 41.870 42.059 0.121 0.000 0.903 160 L HN 0.328 nan 8.230 nan 0.000 0.435 161 K N -0.287 120.068 120.400 -0.076 0.000 2.505 161 K HA 0.110 4.432 4.320 0.004 0.000 0.192 161 K C 1.095 177.626 176.600 -0.114 0.000 1.025 161 K CA 0.574 56.813 56.287 -0.080 0.000 1.086 161 K CB 0.305 32.770 32.500 -0.058 0.000 0.840 161 K HN 0.423 nan 8.250 nan 0.000 0.514 162 G N 0.842 109.550 108.800 -0.154 0.000 2.179 162 G HA2 -0.263 3.700 3.960 0.004 0.000 0.220 162 G HA3 -0.263 3.700 3.960 0.004 0.000 0.220 162 G C 0.212 175.036 174.900 -0.128 0.000 0.990 162 G CA -0.124 44.884 45.100 -0.154 0.000 0.646 162 G HN 0.422 nan 8.290 nan 0.000 0.517 163 A N 0.087 122.840 122.820 -0.111 0.000 2.546 163 A HA 0.576 4.899 4.320 0.004 0.000 0.243 163 A C 1.020 178.573 177.584 -0.052 0.000 1.063 163 A CA 1.373 53.367 52.037 -0.071 0.000 0.757 163 A CB 0.166 19.137 19.000 -0.049 0.000 0.991 163 A HN 0.549 nan 8.150 nan 0.000 0.503 164 E N 1.517 121.706 120.200 -0.019 0.000 2.340 164 E HA 0.228 4.581 4.350 0.004 0.000 0.198 164 E C -0.353 176.314 176.600 0.113 0.000 0.961 164 E CA 0.454 56.876 56.400 0.036 0.000 0.905 164 E CB 0.369 30.089 29.700 0.034 0.000 0.884 164 E HN 0.747 nan 8.360 nan 0.000 0.491 165 I N 1.484 122.102 120.570 0.080 0.000 2.545 165 I HA 0.335 4.507 4.170 0.004 0.000 0.292 165 I C -0.783 175.383 176.117 0.081 0.000 1.040 165 I CA -0.750 60.622 61.300 0.120 0.000 1.068 165 I CB 2.419 40.475 38.000 0.093 0.000 1.251 165 I HN -0.123 nan 8.210 nan 0.000 0.424 166 I N 5.118 125.744 120.570 0.094 0.000 2.328 166 I HA 0.442 4.614 4.170 0.004 0.000 0.287 166 I C 0.307 176.497 176.117 0.122 0.000 1.012 166 I CA -0.462 60.882 61.300 0.074 0.000 1.195 166 I CB 1.619 39.636 38.000 0.029 0.000 1.350 166 I HN 0.607 nan 8.210 nan 0.000 0.464 167 A N 6.279 129.178 122.820 0.132 0.000 2.320 167 A HA 0.283 4.606 4.320 0.004 0.000 0.287 167 A C -0.321 177.405 177.584 0.236 0.000 1.181 167 A CA -0.110 52.027 52.037 0.166 0.000 0.831 167 A CB -0.007 19.072 19.000 0.132 0.000 1.102 167 A HN 0.867 nan 8.150 nan 0.000 0.513 168 H N 3.990 123.131 119.070 0.118 0.000 2.569 168 H HA 0.326 4.884 4.556 0.004 0.000 0.247 168 H C -2.967 172.446 175.328 0.143 0.000 1.346 168 H CA -1.971 54.159 56.048 0.137 0.000 1.502 168 H CB 0.901 30.739 29.762 0.126 0.000 1.512 168 H HN 0.392 nan 8.280 nan 0.000 0.502 169 P HA 0.149 nan 4.420 nan 0.000 0.267 169 P C -1.004 176.253 177.300 -0.072 0.000 1.205 169 P CA 0.223 63.352 63.100 0.049 0.000 0.765 169 P CB 1.199 32.996 31.700 0.162 0.000 0.828 170 A N 3.575 126.313 122.820 -0.137 0.000 2.556 170 A HA 0.604 4.927 4.320 0.004 0.000 0.294 170 A C -0.963 176.562 177.584 -0.097 0.000 1.091 170 A CA -0.615 51.338 52.037 -0.140 0.000 0.704 170 A CB 1.284 20.083 19.000 -0.335 0.000 1.300 170 A HN 0.549 nan 8.150 nan 0.000 0.406 171 N N 0.983 119.635 118.700 -0.079 0.000 2.750 171 N HA 0.350 5.092 4.740 0.004 0.000 0.253 171 N C -1.396 174.121 175.510 0.012 0.000 1.408 171 N CA -0.250 52.669 53.050 -0.218 0.000 0.780 171 N CB 0.838 39.051 38.487 -0.457 0.000 1.191 171 N HN 0.539 nan 8.380 nan 0.000 0.511 172 L N 1.840 123.102 121.223 0.066 0.000 2.367 172 L HA 0.408 4.751 4.340 0.004 0.000 0.275 172 L C 0.687 177.621 176.870 0.107 0.000 1.129 172 L CA -0.508 54.377 54.840 0.075 0.000 0.839 172 L CB 0.536 42.603 42.059 0.012 0.000 1.133 172 L HN 0.110 nan 8.230 nan 0.000 0.453 176 Y N 1.730 122.059 120.300 0.050 0.000 2.314 176 Y HA 0.255 4.808 4.550 0.005 0.000 0.293 176 Y C 2.794 178.489 175.900 -0.342 0.000 1.129 176 Y CA 1.123 59.217 58.100 -0.012 0.000 1.201 176 Y CB -1.116 37.516 38.460 0.287 0.000 0.999 176 Y HN 0.106 nan 8.280 nan 0.000 0.541 177 A N 0.714 123.249 122.820 -0.474 0.000 1.940 177 A HA -0.147 4.176 4.320 0.004 0.000 0.219 177 A C -0.054 177.215 177.584 -0.525 0.000 1.176 177 A CA 1.602 53.019 52.037 -1.034 0.000 0.631 177 A CB -1.780 16.538 19.000 -1.135 0.000 0.814 177 A HN 0.303 nan 8.150 nan 0.000 0.446 178 P HA -0.125 nan 4.420 nan 0.000 0.218 178 P C 1.414 178.627 177.300 -0.144 0.000 1.148 178 P CA 1.166 64.155 63.100 -0.184 0.000 0.822 178 P CB -0.059 31.561 31.700 -0.132 0.000 0.784 179 R N -0.844 119.578 120.500 -0.130 0.000 2.119 179 R HA 0.178 4.521 4.340 0.004 0.000 0.222 179 R C 1.274 177.513 176.300 -0.101 0.000 1.088 179 R CA 0.412 56.464 56.100 -0.079 0.000 0.984 179 R CB -0.422 29.867 30.300 -0.018 0.000 0.884 179 R HN 0.165 nan 8.270 nan 0.000 0.447 183 I N 0.265 120.801 120.570 -0.056 0.000 2.353 183 I HA -0.049 4.124 4.170 0.004 0.000 0.248 183 I C 2.130 178.213 176.117 -0.057 0.000 1.119 183 I CA 1.069 62.334 61.300 -0.058 0.000 1.417 183 I CB -0.639 37.325 38.000 -0.060 0.000 1.078 183 I HN 0.076 nan 8.210 nan 0.000 0.421 184 R N 1.117 121.588 120.500 -0.049 0.000 2.081 184 R HA -0.073 4.269 4.340 0.004 0.000 0.235 184 R C 2.264 178.540 176.300 -0.041 0.000 1.131 184 R CA 1.521 57.595 56.100 -0.044 0.000 0.960 184 R CB -0.771 29.509 30.300 -0.034 0.000 0.856 184 R HN 0.375 nan 8.270 nan 0.000 0.436 185 A N 1.188 123.982 122.820 -0.044 0.000 1.873 185 A HA -0.138 4.184 4.320 0.004 0.000 0.215 185 A C 2.217 179.762 177.584 -0.066 0.000 1.186 185 A CA 1.118 53.122 52.037 -0.055 0.000 0.616 185 A CB -0.530 18.430 19.000 -0.067 0.000 0.823 185 A HN 0.239 nan 8.150 nan 0.000 0.442 186 L N 0.939 122.123 121.223 -0.066 0.000 2.017 186 L HA -0.181 4.162 4.340 0.004 0.000 0.208 186 L C 2.469 179.309 176.870 -0.050 0.000 1.073 186 L CA 2.823 57.625 54.840 -0.063 0.000 0.745 186 L CB -0.712 41.311 42.059 -0.060 0.000 0.894 186 L HN 0.663 nan 8.230 nan 0.000 0.432 187 E N -1.645 118.521 120.200 -0.057 0.000 2.268 187 E HA -0.196 4.157 4.350 0.004 0.000 0.195 187 E C 0.949 177.512 176.600 -0.061 0.000 0.995 187 E CA 1.291 57.644 56.400 -0.077 0.000 0.836 187 E CB -0.434 29.208 29.700 -0.097 0.000 0.763 187 E HN 0.615 nan 8.360 nan 0.000 0.491 188 N N 0.515 119.224 118.700 0.014 0.000 2.205 188 N HA 0.061 4.804 4.740 0.004 0.000 0.201 188 N C -0.439 175.200 175.510 0.216 0.000 1.128 188 N CA -0.049 53.103 53.050 0.171 0.000 0.867 188 N CB 0.501 39.081 38.487 0.155 0.000 0.996 188 N HN 0.004 nan 8.380 nan 0.000 0.503 189 R N 0.601 121.146 120.500 0.075 0.000 3.205 189 R HA -0.115 4.228 4.340 0.004 0.000 0.249 189 R C -0.391 175.899 176.300 -0.017 0.000 0.937 189 R CA 0.338 56.450 56.100 0.020 0.000 0.641 189 R CB -2.624 27.718 30.300 0.070 0.000 1.114 189 R HN 0.218 nan 8.270 nan 0.000 0.451 190 V N -3.309 116.570 119.914 -0.057 0.000 3.141 190 V HA 0.715 4.838 4.120 0.004 0.000 0.312 190 V C -0.113 175.899 176.094 -0.136 0.000 1.157 190 V CA -1.390 60.884 62.300 -0.044 0.000 1.041 190 V CB 2.440 34.276 31.823 0.021 0.000 1.071 190 V HN 0.097 nan 8.190 nan 0.000 0.441 191 Y N 0.834 121.150 120.300 0.027 0.000 2.320 191 Y HA 0.690 5.243 4.550 0.005 0.000 0.324 191 Y C 1.002 176.926 175.900 0.041 0.000 1.190 191 Y CA 0.340 58.461 58.100 0.036 0.000 1.215 191 Y CB 1.869 40.355 38.460 0.043 0.000 1.221 191 Y HN 0.954 nan 8.280 nan 0.000 0.486 192 T N 0.851 115.522 114.554 0.195 0.000 2.876 192 T HA 0.763 5.115 4.350 0.004 0.000 0.289 192 T C -0.909 173.902 174.700 0.186 0.000 1.014 192 T CA -0.765 61.425 62.100 0.150 0.000 0.986 192 T CB 1.056 69.974 68.868 0.084 0.000 1.021 192 T HN 0.467 nan 8.240 nan 0.000 0.458 193 I N 2.484 123.170 120.570 0.195 0.000 2.448 193 I HA 0.286 4.459 4.170 0.004 0.000 0.281 193 I C -0.204 176.044 176.117 0.218 0.000 1.027 193 I CA -0.666 60.763 61.300 0.216 0.000 1.111 193 I CB 1.917 40.034 38.000 0.196 0.000 1.236 193 I HN 0.675 nan 8.210 nan 0.000 0.452 194 T N 5.472 120.129 114.554 0.173 0.000 2.753 194 T HA 0.516 4.869 4.350 0.004 0.000 0.297 194 T C 0.168 174.836 174.700 -0.054 0.000 0.981 194 T CA -0.416 61.732 62.100 0.080 0.000 0.956 194 T CB 1.036 69.953 68.868 0.082 0.000 0.936 194 T HN 0.605 nan 8.240 nan 0.000 0.463 195 A N 3.660 126.454 122.820 -0.044 0.000 2.280 195 A HA 0.549 4.872 4.320 0.004 0.000 0.320 195 A C -0.107 177.410 177.584 -0.111 0.000 1.366 195 A CA -0.681 51.328 52.037 -0.047 0.000 0.938 195 A CB 0.230 19.271 19.000 0.067 0.000 1.157 195 A HN 0.687 nan 8.150 nan 0.000 0.536 196 D N 1.335 121.636 120.400 -0.164 0.000 2.277 196 D HA 0.501 5.143 4.640 0.004 0.000 0.250 196 D C 0.673 176.905 176.300 -0.113 0.000 1.032 196 D CA -0.456 53.458 54.000 -0.144 0.000 0.947 196 D CB 1.032 41.742 40.800 -0.150 0.000 1.159 196 D HN 0.676 nan 8.370 nan 0.000 0.460 197 R N 0.019 120.434 120.500 -0.142 0.000 2.606 197 R HA 0.726 5.069 4.340 0.004 0.000 0.249 197 R C -0.267 175.989 176.300 -0.073 0.000 1.127 197 R CA -0.858 55.158 56.100 -0.140 0.000 1.133 197 R CB 0.636 30.760 30.300 -0.293 0.000 1.243 197 R HN 0.207 nan 8.270 nan 0.000 0.558 198 V N -3.869 116.034 119.914 -0.019 0.000 3.156 198 V HA 0.931 5.054 4.120 0.004 0.000 0.311 198 V C 0.225 176.401 176.094 0.137 0.000 1.208 198 V CA -0.217 62.126 62.300 0.072 0.000 1.063 198 V CB 0.887 32.736 31.823 0.044 0.000 1.098 198 V HN 1.317 nan 8.190 nan 0.000 0.452 199 G N 0.315 109.211 108.800 0.160 0.000 2.603 199 G HA2 0.068 4.031 3.960 0.004 0.000 0.686 199 G HA3 0.068 4.031 3.960 0.004 0.000 0.686 199 G C -0.959 174.067 174.900 0.211 0.000 1.286 199 G CA 0.013 45.212 45.100 0.164 0.000 0.871 199 G HN 1.376 nan 8.290 nan 0.000 0.568 200 E N -0.412 119.862 120.200 0.124 0.000 2.183 200 E HA 0.599 4.952 4.350 0.004 0.000 0.271 200 E C -0.574 176.088 176.600 0.104 0.000 0.919 200 E CA -0.625 55.810 56.400 0.058 0.000 0.781 200 E CB 1.407 31.114 29.700 0.011 0.000 1.140 200 E HN 0.565 nan 8.360 nan 0.000 0.402 201 E N 4.270 124.529 120.200 0.098 0.000 2.316 201 E HA 0.223 4.576 4.350 0.004 0.000 0.254 201 E C -0.994 175.654 176.600 0.079 0.000 0.902 201 E CA -0.463 56.018 56.400 0.135 0.000 0.801 201 E CB 0.510 30.385 29.700 0.291 0.000 1.270 201 E HN 0.612 nan 8.360 nan 0.000 0.414 202 R N 2.886 123.418 120.500 0.054 0.000 3.416 202 R HA -0.270 4.073 4.340 0.004 0.000 0.263 202 R C 0.778 177.096 176.300 0.030 0.000 1.053 202 R CA 0.794 56.920 56.100 0.043 0.000 0.705 202 R CB -1.888 28.445 30.300 0.056 0.000 1.124 202 R HN 1.017 nan 8.270 nan 0.000 0.444 203 G N -1.067 107.737 108.800 0.006 0.000 2.195 203 G HA2 -0.318 3.645 3.960 0.004 0.000 0.246 203 G HA3 -0.318 3.645 3.960 0.004 0.000 0.246 203 G C 0.089 174.952 174.900 -0.062 0.000 0.984 203 G CA 0.116 45.206 45.100 -0.016 0.000 0.633 203 G HN 0.298 nan 8.290 nan 0.000 0.525 204 L N 0.702 121.863 121.223 -0.104 0.000 2.275 204 L HA 0.647 4.990 4.340 0.004 0.000 0.288 204 L C 0.029 176.632 176.870 -0.445 0.000 1.046 204 L CA -0.934 53.748 54.840 -0.263 0.000 0.805 204 L CB 1.450 43.343 42.059 -0.277 0.000 1.193 204 L HN 0.079 nan 8.230 nan 0.000 0.426 205 K N 4.144 124.283 120.400 -0.435 0.000 2.213 205 K HA 0.451 4.774 4.320 0.004 0.000 0.270 205 K C -1.069 175.220 176.600 -0.518 0.000 1.002 205 K CA -0.181 55.884 56.287 -0.369 0.000 0.868 205 K CB 0.722 33.116 32.500 -0.176 0.000 1.093 205 K HN 0.116 nan 8.250 nan 0.000 0.454 206 F N 4.066 123.985 119.950 -0.053 0.000 2.377 206 F HA 0.297 4.827 4.527 0.005 0.000 0.328 206 F C 1.566 177.324 175.800 -0.069 0.000 1.094 206 F CA -0.756 57.198 58.000 -0.076 0.000 1.093 206 F CB 0.778 39.730 39.000 -0.080 0.000 1.214 206 F HN 0.520 nan 8.300 nan 0.000 0.518 207 I N -0.603 120.025 120.570 0.097 0.000 3.883 207 I HA 0.468 4.641 4.170 0.004 0.000 0.326 207 I C 1.081 177.195 176.117 -0.005 0.000 1.283 207 I CA 0.364 61.670 61.300 0.011 0.000 1.161 207 I CB -0.657 37.321 38.000 -0.037 0.000 1.012 207 I HN 0.740 nan 8.210 nan 0.000 0.421 208 G N 2.689 111.493 108.800 0.007 0.000 2.583 208 G HA2 -0.385 3.578 3.960 0.004 0.000 0.292 208 G HA3 -0.385 3.578 3.960 0.004 0.000 0.292 208 G C 0.366 175.208 174.900 -0.097 0.000 1.203 208 G CA 0.493 45.568 45.100 -0.043 0.000 0.987 208 G HN 0.561 nan 8.290 nan 0.000 0.554 209 K N -0.891 119.442 120.400 -0.113 0.000 3.071 209 K HA -0.149 4.173 4.320 0.004 0.000 0.265 209 K C 0.608 177.068 176.600 -0.233 0.000 1.060 209 K CA 0.616 56.816 56.287 -0.144 0.000 0.767 209 K CB -1.840 30.595 32.500 -0.109 0.000 1.241 209 K HN 0.807 nan 8.250 nan 0.000 0.486 210 S N 0.424 115.900 115.700 -0.373 0.000 2.563 210 S HA 0.357 4.830 4.470 0.004 0.000 0.284 210 S C 0.378 174.592 174.600 -0.643 0.000 1.331 210 S CA -0.060 57.771 58.200 -0.615 0.000 1.047 210 S CB 0.501 63.019 63.200 -1.137 0.000 0.859 210 S HN 0.421 nan 8.310 nan 0.000 0.514 211 L N -0.148 120.848 121.223 -0.379 0.000 2.582 211 L HA 0.714 5.056 4.340 0.004 0.000 0.257 211 L C -1.666 175.297 176.870 0.155 0.000 0.974 211 L CA -1.041 53.769 54.840 -0.050 0.000 0.851 211 L CB 1.427 43.463 42.059 -0.038 0.000 1.424 211 L HN 0.488 nan 8.230 nan 0.000 0.412 212 I N 2.071 122.791 120.570 0.250 0.000 2.406 212 I HA 0.794 4.967 4.170 0.004 0.000 0.290 212 I C 0.031 176.246 176.117 0.162 0.000 0.999 212 I CA -0.509 60.925 61.300 0.224 0.000 1.124 212 I CB 1.918 40.053 38.000 0.224 0.000 1.289 212 I HN 0.854 nan 8.210 nan 0.000 0.441 213 A N 4.574 127.480 122.820 0.142 0.000 2.355 213 A HA 0.789 5.112 4.320 0.004 0.000 0.324 213 A C -0.126 177.493 177.584 0.059 0.000 1.117 213 A CA -0.510 51.574 52.037 0.079 0.000 0.785 213 A CB 1.528 20.542 19.000 0.024 0.000 1.254 213 A HN 0.709 nan 8.150 nan 0.000 0.453 214 S N 1.354 117.034 115.700 -0.034 0.000 2.730 214 S HA 0.571 5.043 4.470 0.004 0.000 0.284 214 S C -2.230 172.153 174.600 -0.363 0.000 1.153 214 S CA -1.188 56.828 58.200 -0.306 0.000 0.995 214 S CB 0.999 64.119 63.200 -0.134 0.000 1.058 214 S HN 0.310 nan 8.310 nan 0.000 0.552 215 P HA 0.053 nan 4.420 nan 0.000 0.228 215 P C 0.284 177.488 177.300 -0.161 0.000 1.151 215 P CA 1.022 63.943 63.100 -0.298 0.000 0.770 215 P CB 0.018 31.537 31.700 -0.302 0.000 0.786 216 K N -0.945 119.370 120.400 -0.141 0.000 2.493 216 K HA 0.423 4.746 4.320 0.004 0.000 0.207 216 K C 0.553 177.116 176.600 -0.061 0.000 1.033 216 K CA 0.112 56.353 56.287 -0.077 0.000 1.161 216 K CB 0.071 32.540 32.500 -0.052 0.000 0.873 216 K HN -0.111 nan 8.250 nan 0.000 0.491 217 A N 1.321 124.097 122.820 -0.072 0.000 2.847 217 A HA -0.235 4.087 4.320 0.004 0.000 0.263 217 A C -0.315 177.249 177.584 -0.033 0.000 1.391 217 A CA 1.100 53.106 52.037 -0.052 0.000 0.866 217 A CB -1.861 17.112 19.000 -0.045 0.000 1.057 217 A HN 0.540 nan 8.150 nan 0.000 0.673 218 E N -0.473 119.710 120.200 -0.027 0.000 2.283 218 E HA 0.442 4.795 4.350 0.004 0.000 0.278 218 E C -0.110 176.500 176.600 0.018 0.000 1.027 218 E CA -0.551 55.848 56.400 -0.001 0.000 0.843 218 E CB 1.583 31.289 29.700 0.011 0.000 1.062 218 E HN 0.267 nan 8.360 nan 0.000 0.401 219 V N 5.568 125.494 119.914 0.021 0.000 2.370 219 V HA -0.009 4.114 4.120 0.004 0.000 0.257 219 V C 1.062 177.190 176.094 0.057 0.000 1.064 219 V CA 0.223 62.545 62.300 0.037 0.000 0.975 219 V CB 0.020 31.857 31.823 0.022 0.000 1.067 219 V HN 0.714 nan 8.190 nan 0.000 0.485 220 L N 3.068 124.342 121.223 0.084 0.000 2.313 220 L HA 0.168 4.511 4.340 0.004 0.000 0.214 220 L C 0.992 177.912 176.870 0.084 0.000 1.119 220 L CA 0.869 55.761 54.840 0.086 0.000 0.809 220 L CB 0.094 42.220 42.059 0.111 0.000 0.933 220 L HN 0.658 nan 8.230 nan 0.000 0.449 221 S N -0.589 115.184 115.700 0.121 0.000 2.563 221 S HA 0.514 4.987 4.470 0.004 0.000 0.279 221 S C -1.377 173.352 174.600 0.216 0.000 1.155 221 S CA -0.599 57.695 58.200 0.157 0.000 0.928 221 S CB 1.599 64.890 63.200 0.152 0.000 1.107 221 S HN 0.105 nan 8.310 nan 0.000 0.462 222 I N 4.149 124.812 120.570 0.155 0.000 2.533 222 I HA 0.801 4.974 4.170 0.004 0.000 0.290 222 I C -0.026 176.135 176.117 0.073 0.000 1.056 222 I CA -0.565 60.780 61.300 0.075 0.000 1.057 222 I CB 1.654 39.662 38.000 0.014 0.000 1.240 222 I HN 0.852 nan 8.210 nan 0.000 0.423 223 A N 4.716 127.524 122.820 -0.021 0.000 2.272 223 A HA 0.644 4.967 4.320 0.004 0.000 0.275 223 A C 0.312 177.885 177.584 -0.020 0.000 1.096 223 A CA -0.018 52.023 52.037 0.005 0.000 0.822 223 A CB 0.524 19.471 19.000 -0.089 0.000 1.088 223 A HN 0.855 nan 8.150 nan 0.000 0.495 224 S N -0.631 115.072 115.700 0.005 0.000 2.606 224 S HA 0.109 4.582 4.470 0.004 0.000 0.257 224 S C 0.527 175.117 174.600 -0.018 0.000 1.327 224 S CA 0.506 58.705 58.200 -0.002 0.000 0.984 224 S CB 0.287 63.495 63.200 0.012 0.000 0.941 224 S HN 0.668 nan 8.310 nan 0.000 0.576 225 E N 0.091 120.283 120.200 -0.013 0.000 2.216 225 E HA -0.028 4.325 4.350 0.004 0.000 0.192 225 E C 1.504 178.105 176.600 0.001 0.000 0.988 225 E CA 1.309 57.700 56.400 -0.014 0.000 0.834 225 E CB -0.067 29.623 29.700 -0.015 0.000 0.772 225 E HN 0.936 nan 8.360 nan 0.000 0.479 226 T N -2.757 111.802 114.554 0.008 0.000 3.041 226 T HA 0.169 4.522 4.350 0.004 0.000 0.276 226 T C 0.358 175.073 174.700 0.024 0.000 0.948 226 T CA -0.419 61.693 62.100 0.019 0.000 0.885 226 T CB 0.352 69.231 68.868 0.018 0.000 1.175 226 T HN -0.137 nan 8.240 nan 0.000 0.529 227 E N 1.532 121.745 120.200 0.022 0.000 2.248 227 E HA 0.374 4.726 4.350 0.004 0.000 0.272 227 E C -0.677 175.944 176.600 0.035 0.000 1.008 227 E CA -0.658 55.759 56.400 0.028 0.000 0.856 227 E CB 1.292 31.009 29.700 0.029 0.000 1.120 227 E HN 0.462 nan 8.360 nan 0.000 0.397 228 E N 2.301 122.525 120.200 0.040 0.000 2.289 228 E HA 0.119 4.471 4.350 0.004 0.000 0.278 228 E C -0.299 176.337 176.600 0.060 0.000 1.032 228 E CA -0.021 56.409 56.400 0.049 0.000 0.854 228 E CB 0.804 30.533 29.700 0.048 0.000 1.046 228 E HN 0.441 nan 8.360 nan 0.000 0.409 229 E N 2.247 122.498 120.200 0.084 0.000 2.422 229 E HA 0.455 4.808 4.350 0.004 0.000 0.280 229 E C -0.920 175.764 176.600 0.141 0.000 1.091 229 E CA -0.835 55.623 56.400 0.097 0.000 0.849 229 E CB 0.830 30.593 29.700 0.105 0.000 1.353 229 E HN 0.443 nan 8.360 nan 0.000 0.449 230 I N -2.332 118.291 120.570 0.088 0.000 2.910 230 I HA 0.913 5.085 4.170 0.004 0.000 0.310 230 I C -0.318 175.708 176.117 -0.153 0.000 1.043 230 I CA -1.107 60.200 61.300 0.012 0.000 1.053 230 I CB 2.336 40.310 38.000 -0.044 0.000 1.242 230 I HN 0.597 nan 8.210 nan 0.000 0.452 231 G N 2.929 111.346 108.800 -0.639 0.000 2.704 231 G HA2 0.576 4.539 3.960 0.004 0.000 0.280 231 G HA3 0.576 4.539 3.960 0.004 0.000 0.280 231 G C -1.549 172.946 174.900 -0.676 0.000 1.499 231 G CA -0.359 44.240 45.100 -0.834 0.000 1.146 231 G HN 0.495 nan 8.290 nan 0.000 0.558 232 V N 2.845 122.562 119.914 -0.328 0.000 2.487 232 V HA 0.775 4.898 4.120 0.004 0.000 0.298 232 V C 0.171 176.177 176.094 -0.147 0.000 1.028 232 V CA -0.714 61.457 62.300 -0.215 0.000 0.860 232 V CB 1.454 33.188 31.823 -0.150 0.000 0.991 232 V HN 1.031 nan 8.190 nan 0.000 0.427 233 V N 1.219 121.059 119.914 -0.122 0.000 3.130 233 V HA 0.715 4.837 4.120 0.004 0.000 0.310 233 V C -0.562 175.474 176.094 -0.096 0.000 1.158 233 V CA -0.882 61.368 62.300 -0.084 0.000 1.029 233 V CB 2.361 34.157 31.823 -0.045 0.000 1.057 233 V HN 0.720 nan 8.190 nan 0.000 0.436 234 E N 2.491 122.641 120.200 -0.083 0.000 2.313 234 E HA 0.558 4.910 4.350 0.004 0.000 0.276 234 E C -0.586 175.934 176.600 -0.133 0.000 1.031 234 E CA -0.114 56.222 56.400 -0.106 0.000 0.857 234 E CB 2.045 31.700 29.700 -0.075 0.000 1.040 234 E HN 0.817 nan 8.360 nan 0.000 0.408 235 I N -1.214 119.217 120.570 -0.233 0.000 2.785 235 I HA 0.444 4.616 4.170 0.004 0.000 0.302 235 I C -0.541 175.407 176.117 -0.281 0.000 1.069 235 I CA -1.048 59.986 61.300 -0.443 0.000 1.045 235 I CB 2.323 39.651 38.000 -1.119 0.000 1.236 235 I HN 0.091 nan 8.210 nan 0.000 0.429 236 D N 5.378 125.718 120.400 -0.101 0.000 2.454 236 D HA 0.265 4.907 4.640 0.004 0.000 0.225 236 D C 0.802 177.192 176.300 0.150 0.000 1.081 236 D CA -0.500 53.529 54.000 0.047 0.000 0.864 236 D CB 1.315 42.180 40.800 0.110 0.000 1.040 236 D HN 0.525 nan 8.370 nan 0.000 0.517 237 L N 3.195 124.459 121.223 0.069 0.000 2.261 237 L HA -0.118 4.224 4.340 0.004 0.000 0.216 237 L C 1.675 178.623 176.870 0.130 0.000 1.114 237 L CA 0.848 55.764 54.840 0.128 0.000 0.777 237 L CB -0.871 41.234 42.059 0.078 0.000 0.910 237 L HN 0.482 nan 8.230 nan 0.000 0.440 238 N N 0.292 119.051 118.700 0.098 0.000 2.223 238 N HA -0.148 4.595 4.740 0.004 0.000 0.185 238 N C 1.914 177.472 175.510 0.080 0.000 1.016 238 N CA 0.969 54.061 53.050 0.071 0.000 0.863 238 N CB -0.077 38.442 38.487 0.052 0.000 0.983 238 N HN 0.390 nan 8.380 nan 0.000 0.429 239 L N 0.302 121.596 121.223 0.119 0.000 2.291 239 L HA -0.001 4.342 4.340 0.004 0.000 0.214 239 L C 2.223 179.123 176.870 0.050 0.000 1.120 239 L CA 0.529 55.418 54.840 0.081 0.000 0.799 239 L CB -0.271 41.840 42.059 0.086 0.000 0.925 239 L HN 0.103 nan 8.230 nan 0.000 0.446 240 A N -0.033 122.851 122.820 0.108 0.000 1.984 240 A HA -0.016 4.306 4.320 0.004 0.000 0.214 240 A C 2.345 179.947 177.584 0.031 0.000 1.173 240 A CA 0.364 52.440 52.037 0.066 0.000 0.673 240 A CB -0.111 18.988 19.000 0.164 0.000 0.830 240 A HN 0.255 nan 8.150 nan 0.000 0.453 241 R N -0.169 120.352 120.500 0.035 0.000 2.119 241 R HA 0.017 4.359 4.340 0.004 0.000 0.222 241 R C 0.234 176.535 176.300 0.002 0.000 1.088 241 R CA 0.464 56.565 56.100 0.001 0.000 0.984 241 R CB -0.152 30.151 30.300 0.005 0.000 0.884 241 R HN 0.343 nan 8.270 nan 0.000 0.447 242 N N 1.889 120.602 118.700 0.022 0.000 2.402 242 N HA -0.014 4.729 4.740 0.004 0.000 0.252 242 N C -0.023 175.512 175.510 0.042 0.000 1.118 242 N CA 0.226 53.293 53.050 0.027 0.000 0.945 242 N CB 0.827 39.331 38.487 0.027 0.000 1.147 242 N HN -0.071 nan 8.380 nan 0.000 0.495 243 K N 2.566 123.004 120.400 0.063 0.000 2.417 243 K HA 0.111 4.434 4.320 0.004 0.000 0.196 243 K C 0.057 176.711 176.600 0.089 0.000 1.023 243 K CA 0.012 56.370 56.287 0.119 0.000 1.122 243 K CB 0.330 32.973 32.500 0.239 0.000 0.850 243 K HN 0.393 nan 8.250 nan 0.000 0.521 244 R N 1.035 121.568 120.500 0.055 0.000 2.296 244 R HA 0.107 4.450 4.340 0.004 0.000 0.323 244 R C 1.068 177.383 176.300 0.025 0.000 1.067 244 R CA -0.313 55.810 56.100 0.038 0.000 0.946 244 R CB 0.477 30.794 30.300 0.029 0.000 0.991 244 R HN -0.101 nan 8.270 nan 0.000 0.448 245 L N 2.684 123.917 121.223 0.017 0.000 2.131 245 L HA -0.049 4.294 4.340 0.004 0.000 0.206 245 L C 0.249 177.121 176.870 0.003 0.000 1.087 245 L CA 1.532 56.375 54.840 0.005 0.000 0.767 245 L CB -0.417 41.640 42.059 -0.004 0.000 0.917 245 L HN 0.783 nan 8.230 nan 0.000 0.441 246 N N -4.407 114.297 118.700 0.005 0.000 3.106 246 N HA 0.203 4.946 4.740 0.004 0.000 0.253 246 N C -1.047 174.468 175.510 0.007 0.000 1.506 246 N CA -0.842 52.211 53.050 0.004 0.000 0.876 246 N CB 0.268 38.755 38.487 0.000 0.000 1.452 246 N HN -0.298 nan 8.380 nan 0.000 0.542 250 D N 3.765 124.182 120.400 0.028 0.000 2.344 250 D HA 0.244 4.886 4.640 0.004 0.000 0.239 250 D C 1.084 177.416 176.300 0.053 0.000 1.064 250 D CA -0.496 53.536 54.000 0.054 0.000 0.829 250 D CB 1.010 41.849 40.800 0.066 0.000 1.129 250 D HN 0.287 nan 8.370 nan 0.000 0.506 251 I N 3.525 124.126 120.570 0.053 0.000 2.113 251 I HA -0.288 3.884 4.170 0.004 0.000 0.242 251 I C 1.878 177.901 176.117 -0.157 0.000 1.064 251 I CA 1.344 62.608 61.300 -0.061 0.000 1.320 251 I CB -0.968 36.975 38.000 -0.096 0.000 1.028 251 I HN 0.463 nan 8.210 nan 0.000 0.406 252 F N 0.914 120.874 119.950 0.016 0.000 2.293 252 F HA -0.039 4.492 4.527 0.005 0.000 0.297 252 F C 2.372 178.189 175.800 0.028 0.000 1.089 252 F CA 0.845 58.860 58.000 0.025 0.000 1.377 252 F CB -0.511 38.498 39.000 0.015 0.000 1.051 252 F HN 0.029 nan 8.300 nan 0.000 0.511 253 K N -0.151 120.344 120.400 0.159 0.000 2.288 253 K HA -0.112 4.211 4.320 0.004 0.000 0.201 253 K C 1.010 177.642 176.600 0.054 0.000 1.048 253 K CA 1.130 57.473 56.287 0.093 0.000 0.956 253 K CB -0.147 32.396 32.500 0.072 0.000 0.746 253 K HN 0.110 nan 8.250 nan 0.000 0.461 254 D N 0.681 121.102 120.400 0.034 0.000 2.317 254 D HA -0.017 4.626 4.640 0.004 0.000 0.211 254 D C 0.267 176.586 176.300 0.031 0.000 0.966 254 D CA 0.473 54.484 54.000 0.020 0.000 0.876 254 D CB 0.141 40.942 40.800 0.001 0.000 0.927 254 D HN 0.052 nan 8.370 nan 0.000 0.519 255 R N 0.665 121.184 120.500 0.032 0.000 2.623 255 R HA 0.243 4.586 4.340 0.004 0.000 0.271 255 R C 0.285 176.593 176.300 0.012 0.000 1.043 255 R CA 0.373 56.531 56.100 0.096 0.000 1.083 255 R CB 0.686 31.055 30.300 0.114 0.000 0.974 255 R HN -0.097 nan 8.270 nan 0.000 0.436 256 R N 2.310 122.744 120.500 -0.111 0.000 2.564 256 R HA 0.014 4.357 4.340 0.004 0.000 0.282 256 R C 0.413 176.244 176.300 -0.782 0.000 1.573 256 R CA -0.236 55.723 56.100 -0.236 0.000 1.588 256 R CB 0.962 31.276 30.300 0.023 0.000 1.154 256 R HN 0.694 nan 8.270 nan 0.000 0.606 257 E N 1.762 121.565 120.200 -0.662 0.000 2.209 257 E HA -0.281 4.072 4.350 0.004 0.000 0.196 257 E C 1.375 177.676 176.600 -0.497 0.000 0.993 257 E CA 1.735 57.730 56.400 -0.675 0.000 0.819 257 E CB 0.057 29.650 29.700 -0.179 0.000 0.745 257 E HN 0.537 nan 8.360 nan 0.000 0.477 258 E N 0.344 120.280 120.200 -0.440 0.000 2.267 258 E HA -0.239 4.114 4.350 0.004 0.000 0.197 258 E C 0.900 177.206 176.600 -0.489 0.000 0.998 258 E CA 1.104 57.240 56.400 -0.441 0.000 0.830 258 E CB -0.495 28.886 29.700 -0.532 0.000 0.751 258 E HN 0.555 nan 8.360 nan 0.000 0.491 259 Y N -0.207 119.944 120.300 -0.249 0.000 2.457 259 Y HA 0.161 4.713 4.550 0.004 0.000 0.263 259 Y C 0.209 176.183 175.900 0.123 0.000 1.164 259 Y CA -0.342 57.714 58.100 -0.073 0.000 1.274 259 Y CB 0.113 38.549 38.460 -0.040 0.000 1.097 259 Y HN -0.106 nan 8.280 nan 0.000 0.523 260 Y N -0.306 120.074 120.300 0.134 0.000 2.299 260 Y HA 0.179 4.731 4.550 0.004 0.000 0.326 260 Y C 0.119 176.104 175.900 0.141 0.000 1.164 260 Y CA -2.520 55.662 58.100 0.137 0.000 1.234 260 Y CB -0.138 38.383 38.460 0.102 0.000 1.219 260 Y HN -0.083 nan 8.280 nan 0.000 0.497 261 F N 5.766 125.843 119.950 0.211 0.000 2.572 261 F HA 0.286 4.816 4.527 0.005 0.000 0.370 261 F C 0.486 176.351 175.800 0.109 0.000 1.103 261 F CA -0.020 58.055 58.000 0.125 0.000 1.286 261 F CB 0.260 39.314 39.000 0.089 0.000 1.105 261 F HN 0.576 nan 8.300 nan 0.000 0.583 262 R N 0.000 120.293 120.500 -0.345 0.000 2.786 262 R HA 0.000 4.343 4.340 0.004 0.000 0.208 262 R CA 0.000 56.028 56.100 -0.119 0.000 0.921 262 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535