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 3dtv_1_B DATA FIRST_RESID 5 DATA SEQUENCE STPTIGMIVP PAAGLVPADG ARLYPDLPFI ASGLGLGSVT PEGYDAVIES DATA SEQUENCE VVDHARRLQK QGAAVVSLMG TSLSFYRGAA FNAALTVAMR EATGLPCTTM DATA SEQUENCE STAVLNGLRA LGVRRVALAT AYIDDVNERL AAFLAEESLV PTGXRSLGIT DATA SEQUENCE GVEAMARVDT ATLVDLCVRA FEAAPDSDGI LLSCGGLLTL DAIPEVERRL DATA SEQUENCE GVPVVSSSPA GFWDAVRLAG GGAKARPGYG RLFD 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.579 174.600 -0.035 0.000 1.055 5 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 5 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 6 T N 3.463 117.992 114.554 -0.042 0.000 3.254 6 T HA 0.470 4.820 4.350 0.000 0.000 0.385 6 T C -2.938 171.714 174.700 -0.079 0.000 1.528 6 T CA -1.255 60.811 62.100 -0.056 0.000 1.212 6 T CB 0.778 69.619 68.868 -0.045 0.000 1.145 6 T HN 0.139 nan 8.240 nan 0.000 0.631 7 P HA 0.255 nan 4.420 nan 0.000 0.280 7 P C -0.172 177.033 177.300 -0.157 0.000 1.300 7 P CA -0.239 62.795 63.100 -0.109 0.000 0.785 7 P CB 0.422 32.060 31.700 -0.104 0.000 0.874 8 T N 4.500 118.972 114.554 -0.137 0.000 2.870 8 T HA 0.255 4.605 4.350 0.000 0.000 0.300 8 T C 0.710 175.301 174.700 -0.181 0.000 0.989 8 T CA 0.179 62.182 62.100 -0.162 0.000 1.139 8 T CB 0.148 68.958 68.868 -0.097 0.000 0.920 8 T HN 0.265 nan 8.240 nan 0.000 0.537 9 I N 2.767 123.178 120.570 -0.266 0.000 2.330 9 I HA 0.427 4.597 4.170 0.000 0.000 0.289 9 I C 0.958 177.059 176.117 -0.027 0.000 1.001 9 I CA -0.517 60.672 61.300 -0.185 0.000 1.193 9 I CB 1.256 39.079 38.000 -0.295 0.000 1.345 9 I HN 0.676 nan 8.210 nan 0.000 0.461 10 G N 6.987 115.776 108.800 -0.017 0.000 2.348 10 G HA2 0.719 4.679 3.960 0.000 0.000 0.312 10 G HA3 0.719 4.679 3.960 0.000 0.000 0.312 10 G C -0.670 174.232 174.900 0.003 0.000 1.126 10 G CA -0.587 44.521 45.100 0.012 0.000 0.865 10 G HN 0.461 nan 8.290 nan 0.000 0.474 11 M N 1.968 121.572 119.600 0.007 0.000 2.321 11 M HA 0.389 4.870 4.480 0.000 0.000 0.315 11 M C -0.596 175.687 176.300 -0.029 0.000 1.052 11 M CA -0.458 54.815 55.300 -0.044 0.000 0.936 11 M CB 2.689 35.224 32.600 -0.108 0.000 1.639 11 M HN 0.264 nan 8.290 nan 0.000 0.433 12 I N 4.174 124.720 120.570 -0.040 0.000 2.325 12 I HA 0.371 4.541 4.170 0.000 0.000 0.291 12 I C -0.144 175.932 176.117 -0.069 0.000 1.019 12 I CA -0.841 60.435 61.300 -0.040 0.000 1.302 12 I CB 0.828 38.809 38.000 -0.031 0.000 1.401 12 I HN 0.426 nan 8.210 nan 0.000 0.485 13 V N 4.159 124.027 119.914 -0.077 0.000 2.815 13 V HA 0.499 4.619 4.120 0.000 0.000 0.314 13 V C -2.342 173.693 176.094 -0.099 0.000 1.064 13 V CA -1.813 60.441 62.300 -0.077 0.000 0.952 13 V CB 1.516 33.307 31.823 -0.053 0.000 1.020 13 V HN 0.417 nan 8.190 nan 0.000 0.439 14 P HA 0.049 nan 4.420 nan 0.000 0.214 14 P C -2.194 175.050 177.300 -0.092 0.000 1.163 14 P CA 1.289 64.332 63.100 -0.096 0.000 0.883 14 P CB -1.250 30.398 31.700 -0.087 0.000 0.788 15 P HA 0.075 nan 4.420 nan 0.000 0.275 15 P C 0.541 177.809 177.300 -0.053 0.000 1.228 15 P CA 0.266 63.334 63.100 -0.054 0.000 0.786 15 P CB 0.362 32.038 31.700 -0.040 0.000 0.927 16 A N 3.265 126.063 122.820 -0.038 0.000 1.978 16 A HA -0.181 4.139 4.320 0.000 0.000 0.220 16 A C 2.099 179.681 177.584 -0.003 0.000 1.170 16 A CA 2.103 54.128 52.037 -0.019 0.000 0.636 16 A CB -1.672 17.326 19.000 -0.003 0.000 0.810 16 A HN 0.559 nan 8.150 nan 0.000 0.448 17 A N -1.134 121.682 122.820 -0.006 0.000 1.986 17 A HA 0.233 4.554 4.320 0.000 0.000 0.220 17 A C 2.105 179.694 177.584 0.008 0.000 1.171 17 A CA 1.736 53.775 52.037 0.003 0.000 0.640 17 A CB -1.327 17.672 19.000 -0.001 0.000 0.811 17 A HN 2.076 nan 8.150 nan 0.000 0.451 18 G N -1.941 106.859 108.800 -0.001 0.000 2.272 18 G HA2 -0.138 3.822 3.960 0.000 0.000 0.280 18 G HA3 -0.138 3.822 3.960 0.000 0.000 0.280 18 G C -0.291 174.619 174.900 0.017 0.000 1.067 18 G CA 0.257 45.362 45.100 0.008 0.000 0.902 18 G HN 0.390 nan 8.290 nan 0.000 0.500 19 L N 0.051 121.281 121.223 0.011 0.000 2.326 19 L HA 0.452 4.792 4.340 0.000 0.000 0.278 19 L C 1.171 178.059 176.870 0.030 0.000 1.092 19 L CA -0.727 54.126 54.840 0.022 0.000 0.810 19 L CB 1.641 43.709 42.059 0.015 0.000 1.153 19 L HN 0.064 nan 8.230 nan 0.000 0.439 20 V N 5.761 125.706 119.914 0.052 0.000 2.509 20 V HA 0.021 4.141 4.120 0.000 0.000 0.297 20 V C -1.683 174.462 176.094 0.084 0.000 1.014 20 V CA -1.027 61.316 62.300 0.073 0.000 1.127 20 V CB -0.166 31.724 31.823 0.112 0.000 0.925 20 V HN 0.709 nan 8.190 nan 0.000 0.480 21 P HA 0.060 nan 4.420 nan 0.000 0.266 21 P C 0.711 178.065 177.300 0.090 0.000 1.193 21 P CA 0.171 63.360 63.100 0.148 0.000 0.770 21 P CB 0.606 32.457 31.700 0.252 0.000 0.836 22 A N 2.762 125.571 122.820 -0.018 0.000 2.139 22 A HA -0.217 4.103 4.320 0.000 0.000 0.221 22 A C 1.611 179.035 177.584 -0.266 0.000 1.159 22 A CA 1.660 53.632 52.037 -0.107 0.000 0.662 22 A CB -0.931 18.022 19.000 -0.079 0.000 0.796 22 A HN 0.589 nan 8.150 nan 0.000 0.463 23 D N 0.025 120.154 120.400 -0.451 0.000 2.144 23 D HA -0.125 4.515 4.640 0.000 0.000 0.199 23 D C 2.084 177.751 176.300 -1.055 0.000 0.984 23 D CA 1.321 54.825 54.000 -0.826 0.000 0.834 23 D CB -0.557 39.671 40.800 -0.954 0.000 0.955 23 D HN 0.474 nan 8.370 nan 0.000 0.465 24 G N 1.853 109.841 108.800 -1.354 0.000 2.574 24 G HA2 -0.346 3.614 3.960 0.000 0.000 0.220 24 G HA3 -0.346 3.614 3.960 0.000 0.000 0.220 24 G C 1.808 176.530 174.900 -0.298 0.000 1.173 24 G CA 1.761 46.342 45.100 -0.865 0.000 0.772 24 G HN 0.401 nan 8.290 nan 0.000 0.585 25 A N -0.084 122.605 122.820 -0.218 0.000 2.032 25 A HA -0.068 4.252 4.320 0.000 0.000 0.221 25 A C 2.491 180.009 177.584 -0.111 0.000 1.165 25 A CA 1.916 53.898 52.037 -0.091 0.000 0.645 25 A CB -0.196 18.757 19.000 -0.078 0.000 0.807 25 A HN 0.413 nan 8.150 nan 0.000 0.453 26 R N -1.566 118.794 120.500 -0.235 0.000 2.140 26 R HA 0.303 4.644 4.340 0.000 0.000 0.200 26 R C 2.006 178.115 176.300 -0.318 0.000 1.069 26 R CA 0.486 56.442 56.100 -0.239 0.000 1.088 26 R CB -0.589 29.511 30.300 -0.333 0.000 1.012 26 R HN 0.468 nan 8.270 nan 0.000 0.500 27 L N -0.196 120.714 121.223 -0.522 0.000 2.109 27 L HA -0.055 4.286 4.340 0.000 0.000 0.207 27 L C 0.436 176.910 176.870 -0.659 0.000 1.086 27 L CA 1.371 55.787 54.840 -0.707 0.000 0.760 27 L CB 0.059 41.628 42.059 -0.817 0.000 0.910 27 L HN 0.156 nan 8.230 nan 0.000 0.437 28 Y N -1.760 118.522 120.300 -0.030 0.000 2.558 28 Y HA 0.209 4.759 4.550 0.000 0.000 0.316 28 Y C -1.679 174.319 175.900 0.163 0.000 0.967 28 Y CA -1.467 56.719 58.100 0.143 0.000 1.126 28 Y CB 0.257 38.941 38.460 0.372 0.000 1.155 28 Y HN -0.043 nan 8.280 nan 0.000 0.628 29 P HA -0.153 nan 4.420 nan 0.000 0.219 29 P C 0.325 177.710 177.300 0.141 0.000 1.146 29 P CA 1.647 64.817 63.100 0.117 0.000 0.808 29 P CB 0.526 32.258 31.700 0.054 0.000 0.779 30 D N -0.824 119.665 120.400 0.148 0.000 2.363 30 D HA 0.168 4.808 4.640 0.000 0.000 0.214 30 D C 0.674 177.030 176.300 0.093 0.000 1.093 30 D CA 0.088 54.151 54.000 0.106 0.000 0.837 30 D CB 0.411 41.259 40.800 0.080 0.000 0.948 30 D HN 0.251 nan 8.370 nan 0.000 0.507 31 L N 2.616 123.921 121.223 0.137 0.000 2.307 31 L HA 0.329 4.669 4.340 0.000 0.000 0.282 31 L C -2.110 174.700 176.870 -0.101 0.000 1.051 31 L CA -1.754 53.060 54.840 -0.042 0.000 0.804 31 L CB 1.255 43.218 42.059 -0.160 0.000 1.197 31 L HN -0.275 nan 8.230 nan 0.000 0.431 32 P HA 0.261 nan 4.420 nan 0.000 0.282 32 P C -1.258 175.835 177.300 -0.344 0.000 1.274 32 P CA 0.025 63.039 63.100 -0.144 0.000 0.770 32 P CB 0.432 32.067 31.700 -0.109 0.000 0.867 33 F N 3.655 123.636 119.950 0.052 0.000 2.532 33 F HA 0.550 5.077 4.527 0.000 0.000 0.321 33 F C 0.795 176.616 175.800 0.035 0.000 1.089 33 F CA -0.973 57.056 58.000 0.050 0.000 0.926 33 F CB 1.840 40.911 39.000 0.119 0.000 1.168 33 F HN 0.228 nan 8.300 nan 0.000 0.459 34 I N 0.308 120.990 120.570 0.187 0.000 2.785 34 I HA 1.020 5.190 4.170 0.000 0.000 0.302 34 I C -1.113 175.064 176.117 0.101 0.000 1.069 34 I CA -0.945 60.425 61.300 0.117 0.000 1.045 34 I CB 2.129 40.165 38.000 0.060 0.000 1.236 34 I HN 0.615 nan 8.210 nan 0.000 0.429 35 A N 2.760 125.625 122.820 0.075 0.000 2.479 35 A HA 0.878 5.198 4.320 0.000 0.000 0.296 35 A C -0.914 176.702 177.584 0.053 0.000 1.121 35 A CA -0.671 51.396 52.037 0.050 0.000 0.743 35 A CB 1.926 20.948 19.000 0.037 0.000 1.323 35 A HN 0.792 nan 8.150 nan 0.000 0.415 36 S N -0.654 115.078 115.700 0.053 0.000 2.575 36 S HA 0.640 5.110 4.470 0.000 0.000 0.278 36 S C -0.281 174.339 174.600 0.033 0.000 1.139 36 S CA 0.154 58.418 58.200 0.107 0.000 0.954 36 S CB 1.264 64.582 63.200 0.196 0.000 1.054 36 S HN 1.762 nan 8.310 nan 0.000 0.483 37 G N 3.685 112.487 108.800 0.004 0.000 2.335 37 G HA2 0.495 4.455 3.960 0.000 0.000 0.316 37 G HA3 0.495 4.455 3.960 0.000 0.000 0.316 37 G C 0.702 175.398 174.900 -0.341 0.000 1.129 37 G CA -0.652 44.380 45.100 -0.115 0.000 0.899 37 G HN 0.760 nan 8.290 nan 0.000 0.448 38 L N 2.608 123.574 121.223 -0.428 0.000 2.027 38 L HA 0.071 4.411 4.340 0.000 0.000 0.206 38 L C 2.362 179.097 176.870 -0.225 0.000 1.074 38 L CA 1.252 55.785 54.840 -0.512 0.000 0.745 38 L CB -0.342 41.541 42.059 -0.293 0.000 0.898 38 L HN 0.822 nan 8.230 nan 0.000 0.433 39 G N 0.490 109.213 108.800 -0.128 0.000 2.176 39 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 39 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 39 G C 0.098 174.972 174.900 -0.043 0.000 1.024 39 G CA -0.121 44.943 45.100 -0.059 0.000 0.755 39 G HN 0.196 nan 8.290 nan 0.000 0.507 40 L N 0.522 121.712 121.223 -0.055 0.000 2.397 40 L HA 0.554 4.894 4.340 0.000 0.000 0.271 40 L C 1.553 178.410 176.870 -0.023 0.000 1.148 40 L CA -0.059 54.761 54.840 -0.032 0.000 0.825 40 L CB 0.769 42.810 42.059 -0.031 0.000 1.117 40 L HN 0.244 nan 8.230 nan 0.000 0.456 41 G N 0.957 109.749 108.800 -0.014 0.000 2.616 41 G HA2 0.183 4.143 3.960 0.000 0.000 0.268 41 G HA3 0.183 4.143 3.960 0.000 0.000 0.268 41 G C 0.811 175.709 174.900 -0.003 0.000 1.213 41 G CA -0.348 44.748 45.100 -0.007 0.000 0.926 41 G HN 0.716 nan 8.290 nan 0.000 0.523 42 S N -1.449 114.256 115.700 0.008 0.000 2.399 42 S HA -0.042 4.428 4.470 0.000 0.000 0.231 42 S C 0.768 175.377 174.600 0.014 0.000 1.022 42 S CA 0.605 58.818 58.200 0.022 0.000 0.983 42 S CB -0.024 63.198 63.200 0.037 0.000 0.803 42 S HN 0.289 nan 8.310 nan 0.000 0.480 43 V N 1.555 121.469 119.914 -0.001 0.000 2.588 43 V HA 0.362 4.482 4.120 0.000 0.000 0.304 43 V C -0.558 175.516 176.094 -0.034 0.000 1.042 43 V CA -0.576 61.712 62.300 -0.020 0.000 0.877 43 V CB 2.020 33.833 31.823 -0.017 0.000 0.996 43 V HN 0.064 nan 8.190 nan 0.000 0.425 44 T N 7.589 122.107 114.554 -0.060 0.000 2.853 44 T HA 0.290 4.640 4.350 0.000 0.000 0.317 44 T C -1.779 172.868 174.700 -0.087 0.000 1.059 44 T CA -1.000 61.063 62.100 -0.062 0.000 0.954 44 T CB 1.549 70.382 68.868 -0.059 0.000 0.994 44 T HN 0.497 nan 8.240 nan 0.000 0.479 45 P HA -0.105 nan 4.420 nan 0.000 0.219 45 P C 1.360 178.616 177.300 -0.074 0.000 1.146 45 P CA 0.740 63.801 63.100 -0.065 0.000 0.808 45 P CB 0.257 31.935 31.700 -0.038 0.000 0.779 46 E N -0.246 119.917 120.200 -0.062 0.000 2.494 46 E HA 0.187 4.537 4.350 0.000 0.000 0.193 46 E C 1.077 177.631 176.600 -0.077 0.000 1.074 46 E CA 0.652 57.021 56.400 -0.050 0.000 0.867 46 E CB -0.769 28.916 29.700 -0.024 0.000 0.924 46 E HN 0.172 nan 8.360 nan 0.000 0.502 47 G N 0.944 109.651 108.800 -0.156 0.000 2.660 47 G HA2 -0.317 3.643 3.960 0.000 0.000 0.247 47 G HA3 -0.317 3.643 3.960 0.000 0.000 0.247 47 G C 0.091 174.832 174.900 -0.265 0.000 1.328 47 G CA -0.178 44.745 45.100 -0.296 0.000 0.884 47 G HN 0.133 nan 8.290 nan 0.000 0.531 48 Y N 0.141 120.458 120.300 0.028 0.000 2.242 48 Y HA -0.047 4.503 4.550 0.000 0.000 0.291 48 Y C 2.821 178.758 175.900 0.060 0.000 1.137 48 Y CA 1.732 59.857 58.100 0.040 0.000 1.181 48 Y CB -0.068 38.416 38.460 0.040 0.000 0.989 48 Y HN 0.490 nan 8.280 nan 0.000 0.527 49 D N -0.026 120.473 120.400 0.165 0.000 2.144 49 D HA -0.164 4.476 4.640 0.000 0.000 0.199 49 D C 2.208 178.559 176.300 0.085 0.000 0.984 49 D CA 1.374 55.447 54.000 0.122 0.000 0.834 49 D CB -0.354 40.499 40.800 0.088 0.000 0.955 49 D HN 0.382 nan 8.370 nan 0.000 0.465 50 A N 0.533 123.383 122.820 0.051 0.000 1.929 50 A HA -0.071 4.250 4.320 0.000 0.000 0.216 50 A C 2.511 180.127 177.584 0.054 0.000 1.176 50 A CA 0.750 52.809 52.037 0.037 0.000 0.628 50 A CB -0.532 18.473 19.000 0.008 0.000 0.816 50 A HN 0.125 nan 8.150 nan 0.000 0.444 51 V N 0.791 120.743 119.914 0.062 0.000 2.343 51 V HA -0.242 3.878 4.120 0.000 0.000 0.247 51 V C 2.416 178.582 176.094 0.120 0.000 1.051 51 V CA 1.757 64.109 62.300 0.087 0.000 1.036 51 V CB -0.676 31.212 31.823 0.108 0.000 0.654 51 V HN 0.513 nan 8.190 nan 0.000 0.451 52 I N 0.144 120.801 120.570 0.145 0.000 2.252 52 I HA -0.125 4.045 4.170 0.000 0.000 0.245 52 I C 2.595 178.763 176.117 0.086 0.000 1.102 52 I CA 1.339 62.716 61.300 0.129 0.000 1.385 52 I CB -1.437 36.643 38.000 0.133 0.000 1.064 52 I HN 0.378 nan 8.210 nan 0.000 0.414 53 E N 1.047 121.293 120.200 0.077 0.000 2.077 53 E HA -0.122 4.228 4.350 0.000 0.000 0.193 53 E C 2.321 178.966 176.600 0.075 0.000 0.989 53 E CA 1.233 57.669 56.400 0.060 0.000 0.800 53 E CB -0.487 29.241 29.700 0.047 0.000 0.746 53 E HN 0.399 nan 8.360 nan 0.000 0.452 54 S N 1.033 116.791 115.700 0.097 0.000 2.356 54 S HA -0.114 4.356 4.470 0.000 0.000 0.223 54 S C 2.345 177.073 174.600 0.213 0.000 1.032 54 S CA 1.235 59.534 58.200 0.165 0.000 1.005 54 S CB -0.395 62.883 63.200 0.130 0.000 0.867 54 S HN 0.057 nan 8.310 nan 0.000 0.449 55 V N 1.467 121.452 119.914 0.119 0.000 2.287 55 V HA -0.145 3.975 4.120 0.000 0.000 0.248 55 V C 2.318 178.466 176.094 0.089 0.000 1.053 55 V CA 1.504 63.857 62.300 0.089 0.000 1.027 55 V CB -0.714 31.140 31.823 0.051 0.000 0.646 55 V HN 0.340 nan 8.190 nan 0.000 0.447 56 V N 0.309 120.260 119.914 0.063 0.000 2.453 56 V HA -0.243 3.878 4.120 0.000 0.000 0.247 56 V C 2.287 178.398 176.094 0.028 0.000 1.048 56 V CA 2.217 64.537 62.300 0.034 0.000 1.049 56 V CB -0.594 31.241 31.823 0.020 0.000 0.672 56 V HN 0.667 nan 8.190 nan 0.000 0.457 57 D N -0.405 120.015 120.400 0.032 0.000 2.123 57 D HA -0.221 4.419 4.640 0.000 0.000 0.196 57 D C 1.957 178.201 176.300 -0.094 0.000 0.992 57 D CA 1.708 55.686 54.000 -0.038 0.000 0.833 57 D CB -0.101 40.664 40.800 -0.059 0.000 0.954 57 D HN 0.640 nan 8.370 nan 0.000 0.455 58 H N -1.002 118.064 119.070 -0.006 0.000 2.470 58 H HA 0.320 4.876 4.556 0.000 0.000 0.289 58 H C 1.929 177.248 175.328 -0.014 0.000 1.033 58 H CA 0.976 57.019 56.048 -0.009 0.000 1.331 58 H CB 0.016 29.773 29.762 -0.008 0.000 1.414 58 H HN 0.206 nan 8.280 nan 0.000 0.545 59 A N 0.984 123.852 122.820 0.080 0.000 1.877 59 A HA -0.180 4.140 4.320 0.000 0.000 0.216 59 A C 2.219 179.804 177.584 0.002 0.000 1.186 59 A CA 1.474 53.527 52.037 0.027 0.000 0.620 59 A CB -0.293 18.713 19.000 0.010 0.000 0.822 59 A HN 0.306 nan 8.150 nan 0.000 0.443 60 R N -0.813 119.680 120.500 -0.011 0.000 2.092 60 R HA -0.061 4.279 4.340 0.000 0.000 0.231 60 R C 2.456 178.736 176.300 -0.034 0.000 1.119 60 R CA 1.313 57.398 56.100 -0.026 0.000 0.970 60 R CB -0.265 30.015 30.300 -0.033 0.000 0.864 60 R HN 0.492 nan 8.270 nan 0.000 0.440 61 R N 0.450 120.920 120.500 -0.050 0.000 2.105 61 R HA -0.122 4.219 4.340 0.000 0.000 0.239 61 R C 2.289 178.577 176.300 -0.020 0.000 1.135 61 R CA 1.243 57.312 56.100 -0.052 0.000 0.967 61 R CB -0.351 29.895 30.300 -0.090 0.000 0.861 61 R HN 0.226 nan 8.270 nan 0.000 0.442 62 L N 0.444 121.666 121.223 -0.003 0.000 2.109 62 L HA -0.167 4.173 4.340 0.000 0.000 0.207 62 L C 2.885 179.749 176.870 -0.012 0.000 1.086 62 L CA 0.989 55.830 54.840 0.002 0.000 0.760 62 L CB -0.461 41.604 42.059 0.010 0.000 0.910 62 L HN 0.242 nan 8.230 nan 0.000 0.437 63 Q N 1.089 120.879 119.800 -0.017 0.000 2.050 63 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 63 Q C 2.092 178.079 176.000 -0.022 0.000 0.980 63 Q CA 1.748 57.537 55.803 -0.022 0.000 0.840 63 Q CB 0.019 28.743 28.738 -0.023 0.000 0.898 63 Q HN 0.435 nan 8.270 nan 0.000 0.424 64 K N 0.000 120.387 120.400 -0.022 0.000 2.147 64 K HA -0.142 4.178 4.320 0.000 0.000 0.205 64 K C 2.036 178.626 176.600 -0.018 0.000 1.049 64 K CA 1.252 57.526 56.287 -0.021 0.000 0.936 64 K CB 0.041 32.526 32.500 -0.025 0.000 0.722 64 K HN 0.335 nan 8.250 nan 0.000 0.446 65 Q N -0.856 118.935 119.800 -0.015 0.000 2.444 65 Q HA 0.055 4.395 4.340 0.000 0.000 0.206 65 Q C 0.661 176.653 176.000 -0.014 0.000 0.948 65 Q CA 0.517 56.313 55.803 -0.011 0.000 0.946 65 Q CB 0.828 29.564 28.738 -0.003 0.000 1.027 65 Q HN 0.507 nan 8.270 nan 0.000 0.513 66 G N 0.399 109.187 108.800 -0.020 0.000 2.148 66 G HA2 -0.229 3.731 3.960 0.000 0.000 0.203 66 G HA3 -0.229 3.731 3.960 0.000 0.000 0.203 66 G C 0.199 175.079 174.900 -0.034 0.000 0.993 66 G CA -0.244 44.840 45.100 -0.026 0.000 0.661 66 G HN 0.489 nan 8.290 nan 0.000 0.518 67 A N 0.121 122.921 122.820 -0.032 0.000 2.540 67 A HA 0.675 4.995 4.320 0.000 0.000 0.239 67 A C 1.634 179.188 177.584 -0.050 0.000 1.061 67 A CA 1.255 53.266 52.037 -0.043 0.000 0.758 67 A CB 0.506 19.486 19.000 -0.032 0.000 0.991 67 A HN 1.802 nan 8.150 nan 0.000 0.502 68 A N 2.290 125.070 122.820 -0.066 0.000 2.081 68 A HA 0.472 4.793 4.320 0.000 0.000 0.214 68 A C 0.625 178.170 177.584 -0.065 0.000 1.158 68 A CA 1.003 53.001 52.037 -0.066 0.000 0.724 68 A CB 0.125 19.078 19.000 -0.078 0.000 0.826 68 A HN 1.049 nan 8.150 nan 0.000 0.463 69 V N -0.303 119.569 119.914 -0.070 0.000 2.969 69 V HA 0.386 4.506 4.120 0.000 0.000 0.304 69 V C -1.411 174.649 176.094 -0.058 0.000 1.192 69 V CA -0.571 61.689 62.300 -0.068 0.000 0.962 69 V CB 2.292 34.064 31.823 -0.085 0.000 1.045 69 V HN -0.021 nan 8.190 nan 0.000 0.428 70 V N 3.112 122.995 119.914 -0.052 0.000 2.448 70 V HA 0.592 4.712 4.120 0.000 0.000 0.295 70 V C -0.013 176.048 176.094 -0.056 0.000 1.025 70 V CA -0.343 61.930 62.300 -0.044 0.000 0.859 70 V CB 1.922 33.725 31.823 -0.032 0.000 0.988 70 V HN 0.833 nan 8.190 nan 0.000 0.431 71 S N 4.702 120.364 115.700 -0.064 0.000 2.449 71 S HA 0.563 5.033 4.470 0.000 0.000 0.310 71 S C -0.707 173.845 174.600 -0.080 0.000 1.096 71 S CA -0.590 57.562 58.200 -0.080 0.000 1.095 71 S CB 1.036 64.173 63.200 -0.104 0.000 1.007 71 S HN 0.633 nan 8.310 nan 0.000 0.474 72 L N 6.694 127.871 121.223 -0.077 0.000 2.433 72 L HA 0.404 4.744 4.340 0.000 0.000 0.284 72 L C 0.089 176.908 176.870 -0.086 0.000 1.120 72 L CA 0.500 55.295 54.840 -0.074 0.000 0.879 72 L CB 0.138 42.155 42.059 -0.071 0.000 1.232 72 L HN 0.692 nan 8.230 nan 0.000 0.454 73 M N 5.258 124.805 119.600 -0.088 0.000 3.533 73 M HA 0.354 4.834 4.480 0.000 0.000 0.217 73 M C 0.473 176.736 176.300 -0.062 0.000 1.269 73 M CA 0.039 55.289 55.300 -0.084 0.000 1.435 73 M CB -0.364 32.164 32.600 -0.120 0.000 1.105 73 M HN 0.668 nan 8.290 nan 0.000 0.555 74 G N 0.076 108.840 108.800 -0.060 0.000 2.626 74 G HA2 0.428 4.388 3.960 0.000 0.000 0.304 74 G HA3 0.428 4.388 3.960 0.000 0.000 0.304 74 G C 0.594 175.467 174.900 -0.044 0.000 1.385 74 G CA -0.308 44.755 45.100 -0.062 0.000 0.957 74 G HN 0.354 nan 8.290 nan 0.000 0.504 75 T N 1.803 116.342 114.554 -0.025 0.000 2.708 75 T HA -0.164 4.186 4.350 0.000 0.000 0.266 75 T C 2.769 177.406 174.700 -0.104 0.000 1.037 75 T CA 1.993 64.138 62.100 0.075 0.000 1.146 75 T CB -0.064 68.827 68.868 0.039 0.000 0.865 75 T HN 0.417 nan 8.240 nan 0.000 0.435 76 S N 1.229 116.655 115.700 -0.457 0.000 2.348 76 S HA 0.044 4.514 4.470 0.000 0.000 0.221 76 S C 2.053 176.449 174.600 -0.341 0.000 1.033 76 S CA 0.940 58.556 58.200 -0.973 0.000 1.010 76 S CB -0.499 62.272 63.200 -0.715 0.000 0.891 76 S HN 0.316 nan 8.310 nan 0.000 0.442 77 L N 1.516 122.667 121.223 -0.120 0.000 2.201 77 L HA -0.070 4.270 4.340 0.000 0.000 0.212 77 L C 2.541 179.505 176.870 0.158 0.000 1.105 77 L CA 1.300 56.188 54.840 0.081 0.000 0.775 77 L CB -0.424 41.680 42.059 0.075 0.000 0.913 77 L HN 0.432 nan 8.230 nan 0.000 0.440 78 S N -1.854 113.851 115.700 0.008 0.000 2.501 78 S HA 0.049 4.519 4.470 0.000 0.000 0.220 78 S C 1.486 175.917 174.600 -0.282 0.000 0.997 78 S CA 0.202 58.315 58.200 -0.145 0.000 0.919 78 S CB -0.076 62.940 63.200 -0.306 0.000 0.778 78 S HN 0.353 nan 8.310 nan 0.000 0.523 79 F N -1.118 118.843 119.950 0.018 0.000 2.640 79 F HA 0.401 4.929 4.527 0.000 0.000 0.285 79 F C 1.547 177.591 175.800 0.406 0.000 1.031 79 F CA -0.418 57.593 58.000 0.019 0.000 1.240 79 F CB 0.265 39.276 39.000 0.018 0.000 1.011 79 F HN 0.061 nan 8.300 nan 0.000 0.656 80 Y N 0.640 121.122 120.300 0.303 0.000 2.439 80 Y HA 0.043 4.593 4.550 0.000 0.000 0.292 80 Y C 1.758 177.750 175.900 0.153 0.000 1.130 80 Y CA 0.673 58.894 58.100 0.202 0.000 1.254 80 Y CB -0.559 37.977 38.460 0.126 0.000 1.000 80 Y HN -0.047 nan 8.280 nan 0.000 0.554 81 R N -0.500 120.189 120.500 0.316 0.000 2.397 81 R HA 0.360 4.700 4.340 0.000 0.000 0.241 81 R C 0.594 177.037 176.300 0.239 0.000 0.914 81 R CA 0.502 56.679 56.100 0.129 0.000 1.071 81 R CB 0.421 30.558 30.300 -0.272 0.000 1.116 81 R HN 0.305 nan 8.270 nan 0.000 0.524 82 G N -0.213 108.822 108.800 0.392 0.000 2.592 82 G HA2 -0.157 3.804 3.960 0.000 0.000 0.684 82 G HA3 -0.157 3.804 3.960 0.000 0.000 0.684 82 G C 0.278 175.325 174.900 0.245 0.000 1.291 82 G CA -0.466 44.798 45.100 0.273 0.000 0.891 82 G HN 0.106 nan 8.290 nan 0.000 0.544 83 A N -0.528 122.160 122.820 -0.220 0.000 1.930 83 A HA 0.497 4.817 4.320 0.000 0.000 0.215 83 A C 2.879 180.441 177.584 -0.037 0.000 1.176 83 A CA 2.864 54.714 52.037 -0.312 0.000 0.632 83 A CB -0.844 17.777 19.000 -0.631 0.000 0.819 83 A HN 2.439 nan 8.150 nan 0.000 0.445 84 A N -0.817 121.997 122.820 -0.009 0.000 1.902 84 A HA -0.065 4.255 4.320 0.000 0.000 0.217 84 A C 2.037 179.662 177.584 0.069 0.000 1.181 84 A CA 1.642 53.692 52.037 0.022 0.000 0.623 84 A CB -0.748 18.268 19.000 0.027 0.000 0.818 84 A HN 0.690 nan 8.150 nan 0.000 0.443 85 F N 1.453 121.417 119.950 0.025 0.000 2.102 85 F HA -0.200 4.327 4.527 0.000 0.000 0.298 85 F C 1.961 177.795 175.800 0.057 0.000 1.105 85 F CA 1.989 60.014 58.000 0.042 0.000 1.239 85 F CB -0.527 38.511 39.000 0.063 0.000 0.991 85 F HN 0.353 nan 8.300 nan 0.000 0.474 86 N N 0.530 119.256 118.700 0.042 0.000 2.094 86 N HA -0.214 4.526 4.740 0.000 0.000 0.191 86 N C 1.868 177.301 175.510 -0.128 0.000 1.023 86 N CA 1.873 54.900 53.050 -0.039 0.000 0.857 86 N CB -0.508 38.105 38.487 0.210 0.000 1.013 86 N HN 0.375 nan 8.380 nan 0.000 0.426 87 A N 0.140 122.915 122.820 -0.074 0.000 1.877 87 A HA 0.070 4.390 4.320 0.000 0.000 0.216 87 A C 2.357 179.867 177.584 -0.123 0.000 1.186 87 A CA 1.878 53.868 52.037 -0.078 0.000 0.620 87 A CB -1.291 17.683 19.000 -0.045 0.000 0.822 87 A HN 0.460 nan 8.150 nan 0.000 0.443 88 A N -0.725 121.999 122.820 -0.161 0.000 1.933 88 A HA -0.017 4.303 4.320 0.000 0.000 0.218 88 A C 2.105 179.554 177.584 -0.224 0.000 1.175 88 A CA 1.715 53.655 52.037 -0.161 0.000 0.628 88 A CB -0.554 18.372 19.000 -0.124 0.000 0.814 88 A HN 0.614 nan 8.150 nan 0.000 0.444 89 L N -0.276 120.709 121.223 -0.397 0.000 2.093 89 L HA -0.069 4.271 4.340 0.000 0.000 0.208 89 L C 2.414 179.166 176.870 -0.198 0.000 1.085 89 L CA 2.607 57.229 54.840 -0.362 0.000 0.755 89 L CB -1.011 40.696 42.059 -0.587 0.000 0.904 89 L HN 0.363 nan 8.230 nan 0.000 0.435 90 T N -1.279 113.172 114.554 -0.172 0.000 2.708 90 T HA -0.179 4.171 4.350 0.000 0.000 0.266 90 T C 1.937 176.586 174.700 -0.084 0.000 1.037 90 T CA 1.769 63.803 62.100 -0.110 0.000 1.146 90 T CB -0.478 68.336 68.868 -0.089 0.000 0.865 90 T HN 0.338 nan 8.240 nan 0.000 0.435 91 V N 1.258 121.122 119.914 -0.083 0.000 2.548 91 V HA 0.084 4.204 4.120 0.000 0.000 0.249 91 V C 2.522 178.583 176.094 -0.054 0.000 1.055 91 V CA 1.606 63.870 62.300 -0.060 0.000 1.065 91 V CB -1.106 30.686 31.823 -0.051 0.000 0.681 91 V HN 0.438 nan 8.190 nan 0.000 0.462 92 A N 0.406 123.187 122.820 -0.065 0.000 1.883 92 A HA -0.199 4.121 4.320 0.000 0.000 0.217 92 A C 2.286 179.846 177.584 -0.040 0.000 1.186 92 A CA 2.537 54.545 52.037 -0.048 0.000 0.624 92 A CB -0.599 18.368 19.000 -0.054 0.000 0.822 92 A HN 0.596 nan 8.150 nan 0.000 0.444 93 M N -1.565 118.006 119.600 -0.049 0.000 2.086 93 M HA -0.153 4.327 4.480 0.000 0.000 0.261 93 M C 2.470 178.749 176.300 -0.035 0.000 1.067 93 M CA 1.918 57.196 55.300 -0.038 0.000 1.116 93 M CB -0.372 32.201 32.600 -0.044 0.000 1.348 93 M HN 0.488 nan 8.290 nan 0.000 0.407 94 R N 0.494 120.970 120.500 -0.041 0.000 2.091 94 R HA -0.159 4.181 4.340 0.000 0.000 0.238 94 R C 1.859 178.141 176.300 -0.030 0.000 1.136 94 R CA 1.462 57.540 56.100 -0.037 0.000 0.959 94 R CB -0.037 30.239 30.300 -0.039 0.000 0.856 94 R HN 0.319 nan 8.270 nan 0.000 0.437 95 E N -0.058 120.125 120.200 -0.029 0.000 2.208 95 E HA -0.093 4.257 4.350 0.000 0.000 0.193 95 E C 1.708 178.296 176.600 -0.020 0.000 0.988 95 E CA 1.002 57.388 56.400 -0.023 0.000 0.828 95 E CB -0.014 29.673 29.700 -0.021 0.000 0.763 95 E HN 0.438 nan 8.360 nan 0.000 0.478 96 A N 0.251 123.059 122.820 -0.020 0.000 2.066 96 A HA -0.066 4.254 4.320 0.000 0.000 0.218 96 A C 2.236 179.809 177.584 -0.018 0.000 1.157 96 A CA 1.797 53.825 52.037 -0.016 0.000 0.670 96 A CB -0.103 18.889 19.000 -0.013 0.000 0.804 96 A HN 0.228 nan 8.150 nan 0.000 0.453 97 T N -3.309 111.233 114.554 -0.021 0.000 2.987 97 T HA 0.384 4.734 4.350 0.000 0.000 0.248 97 T C 1.240 175.925 174.700 -0.024 0.000 0.997 97 T CA 1.321 63.407 62.100 -0.022 0.000 1.013 97 T CB -0.008 68.846 68.868 -0.024 0.000 1.077 97 T HN 1.432 nan 8.240 nan 0.000 0.483 98 G N 1.438 110.223 108.800 -0.025 0.000 2.148 98 G HA2 -0.182 3.778 3.960 0.000 0.000 0.254 98 G HA3 -0.182 3.778 3.960 0.000 0.000 0.254 98 G C -0.042 174.841 174.900 -0.029 0.000 0.981 98 G CA 0.527 45.612 45.100 -0.025 0.000 0.670 98 G HN 0.576 nan 8.290 nan 0.000 0.528 99 L N 0.149 121.353 121.223 -0.031 0.000 2.334 99 L HA 0.516 4.856 4.340 0.000 0.000 0.272 99 L C -2.052 174.794 176.870 -0.040 0.000 1.020 99 L CA -2.559 52.259 54.840 -0.037 0.000 0.812 99 L CB 1.635 43.671 42.059 -0.037 0.000 1.264 99 L HN -0.186 nan 8.230 nan 0.000 0.439 100 P HA 0.055 nan 4.420 nan 0.000 0.263 100 P C -1.113 176.155 177.300 -0.053 0.000 1.195 100 P CA -0.080 62.990 63.100 -0.050 0.000 0.762 100 P CB 0.398 32.063 31.700 -0.057 0.000 0.799 101 C N 2.268 121.537 119.300 -0.052 0.000 2.802 101 C HA 0.841 5.301 4.460 0.000 0.000 0.307 101 C C 0.327 175.282 174.990 -0.059 0.000 1.222 101 C CA 0.012 58.997 59.018 -0.055 0.000 1.580 101 C CB 2.165 29.874 27.740 -0.052 0.000 2.119 101 C HN 0.585 nan 8.230 nan 0.000 0.479 102 T N 0.079 114.595 114.554 -0.063 0.000 2.665 102 T HA 0.838 5.188 4.350 0.000 0.000 0.303 102 T C -0.930 173.725 174.700 -0.075 0.000 1.334 102 T CA 0.089 62.151 62.100 -0.064 0.000 1.011 102 T CB 1.704 70.536 68.868 -0.060 0.000 1.573 102 T HN 1.037 nan 8.240 nan 0.000 0.492 103 T N -0.919 113.585 114.554 -0.082 0.000 2.812 103 T HA 0.422 4.772 4.350 0.000 0.000 0.294 103 T C 1.266 175.895 174.700 -0.118 0.000 1.159 103 T CA -0.454 61.580 62.100 -0.111 0.000 1.008 103 T CB 1.247 70.026 68.868 -0.149 0.000 1.289 103 T HN 0.704 nan 8.240 nan 0.000 0.514 104 M N 1.467 120.983 119.600 -0.141 0.000 2.159 104 M HA -0.088 4.392 4.480 0.000 0.000 0.263 104 M C 2.119 178.276 176.300 -0.238 0.000 1.063 104 M CA 2.570 57.808 55.300 -0.103 0.000 1.110 104 M CB -0.415 32.169 32.600 -0.027 0.000 1.374 104 M HN 0.856 nan 8.290 nan 0.000 0.411 105 S N -1.219 114.090 115.700 -0.651 0.000 2.387 105 S HA -0.094 4.376 4.470 0.000 0.000 0.226 105 S C 1.702 176.099 174.600 -0.338 0.000 1.026 105 S CA 1.537 59.042 58.200 -1.158 0.000 0.972 105 S CB -0.985 61.020 63.200 -1.992 0.000 0.814 105 S HN 0.508 nan 8.310 nan 0.000 0.477 106 T N 2.800 117.259 114.554 -0.159 0.000 2.746 106 T HA 0.061 4.411 4.350 0.000 0.000 0.267 106 T C 2.219 176.958 174.700 0.064 0.000 1.039 106 T CA 1.417 63.520 62.100 0.006 0.000 1.142 106 T CB -0.842 68.022 68.868 -0.006 0.000 0.866 106 T HN 0.624 nan 8.240 nan 0.000 0.444 107 A N 0.936 123.790 122.820 0.057 0.000 1.883 107 A HA -0.081 4.239 4.320 0.000 0.000 0.217 107 A C 2.595 180.311 177.584 0.220 0.000 1.186 107 A CA 1.532 53.675 52.037 0.176 0.000 0.624 107 A CB -1.103 17.993 19.000 0.161 0.000 0.822 107 A HN 0.351 nan 8.150 nan 0.000 0.444 108 V N 0.054 120.063 119.914 0.157 0.000 2.343 108 V HA -0.248 3.872 4.120 0.000 0.000 0.247 108 V C 2.580 178.777 176.094 0.171 0.000 1.051 108 V CA 1.914 64.322 62.300 0.180 0.000 1.036 108 V CB -0.692 31.310 31.823 0.298 0.000 0.654 108 V HN 0.570 nan 8.190 nan 0.000 0.451 109 L N -0.016 121.318 121.223 0.186 0.000 2.042 109 L HA -0.237 4.103 4.340 0.000 0.000 0.210 109 L C 2.240 179.208 176.870 0.162 0.000 1.076 109 L CA 2.214 57.168 54.840 0.189 0.000 0.749 109 L CB -0.775 41.410 42.059 0.210 0.000 0.893 109 L HN 0.470 nan 8.230 nan 0.000 0.432 110 N N -0.527 118.293 118.700 0.201 0.000 2.188 110 N HA -0.132 4.608 4.740 0.000 0.000 0.184 110 N C 1.891 177.565 175.510 0.274 0.000 1.018 110 N CA 0.863 54.078 53.050 0.275 0.000 0.858 110 N CB -0.254 38.445 38.487 0.354 0.000 0.989 110 N HN 0.358 nan 8.380 nan 0.000 0.426 111 G N 1.411 110.289 108.800 0.129 0.000 2.433 111 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 111 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 111 G C 1.343 176.142 174.900 -0.169 0.000 1.186 111 G CA 0.433 45.353 45.100 -0.299 0.000 0.779 111 G HN 0.052 nan 8.290 nan 0.000 0.543 112 L N 0.525 121.725 121.223 -0.038 0.000 2.083 112 L HA 0.088 4.428 4.340 0.000 0.000 0.209 112 L C 2.874 179.749 176.870 0.009 0.000 1.083 112 L CA 1.117 55.950 54.840 -0.012 0.000 0.752 112 L CB -0.941 41.145 42.059 0.046 0.000 0.899 112 L HN 0.185 nan 8.230 nan 0.000 0.433 113 R N -0.833 119.694 120.500 0.046 0.000 2.073 113 R HA -0.116 4.224 4.340 0.000 0.000 0.234 113 R C 2.115 178.444 176.300 0.049 0.000 1.134 113 R CA 1.416 57.552 56.100 0.059 0.000 0.952 113 R CB -0.341 30.012 30.300 0.089 0.000 0.850 113 R HN 0.358 nan 8.270 nan 0.000 0.433 114 A N 0.724 123.577 122.820 0.055 0.000 2.019 114 A HA -0.097 4.223 4.320 0.000 0.000 0.219 114 A C 2.015 179.597 177.584 -0.004 0.000 1.164 114 A CA 1.123 53.196 52.037 0.060 0.000 0.644 114 A CB -0.267 18.796 19.000 0.104 0.000 0.805 114 A HN 0.221 nan 8.150 nan 0.000 0.449 115 L N -1.752 119.441 121.223 -0.049 0.000 2.567 115 L HA 0.229 4.569 4.340 0.000 0.000 0.225 115 L C 1.590 178.448 176.870 -0.021 0.000 1.119 115 L CA 0.482 55.287 54.840 -0.058 0.000 0.871 115 L CB -0.076 41.920 42.059 -0.105 0.000 1.036 115 L HN 0.549 nan 8.230 nan 0.000 0.459 116 G N 0.809 109.609 108.800 -0.001 0.000 2.147 116 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 116 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 116 G C 0.133 175.042 174.900 0.016 0.000 1.005 116 G CA 0.036 45.144 45.100 0.013 0.000 0.713 116 G HN 0.106 nan 8.290 nan 0.000 0.515 117 V N 0.344 120.266 119.914 0.013 0.000 2.427 117 V HA 0.472 4.592 4.120 0.000 0.000 0.268 117 V C 1.355 177.471 176.094 0.037 0.000 1.046 117 V CA 0.885 63.200 62.300 0.024 0.000 0.970 117 V CB 1.190 33.024 31.823 0.018 0.000 1.001 117 V HN 0.562 nan 8.190 nan 0.000 0.476 118 R N 4.939 125.462 120.500 0.039 0.000 2.194 118 R HA 0.262 4.602 4.340 0.000 0.000 0.194 118 R C 0.890 177.216 176.300 0.043 0.000 0.985 118 R CA 0.383 56.508 56.100 0.041 0.000 1.104 118 R CB 0.333 30.653 30.300 0.034 0.000 1.092 118 R HN 0.576 nan 8.270 nan 0.000 0.555 119 R N 0.692 121.218 120.500 0.042 0.000 2.254 119 R HA 0.384 4.724 4.340 0.000 0.000 0.318 119 R C -1.393 174.939 176.300 0.053 0.000 1.031 119 R CA -0.366 55.758 56.100 0.040 0.000 0.905 119 R CB 2.090 32.409 30.300 0.031 0.000 1.050 119 R HN 0.054 nan 8.270 nan 0.000 0.456 120 V N 2.471 122.416 119.914 0.051 0.000 2.623 120 V HA 0.644 4.764 4.120 0.000 0.000 0.304 120 V C -0.940 175.186 176.094 0.053 0.000 1.054 120 V CA -0.547 61.790 62.300 0.061 0.000 0.882 120 V CB 1.767 33.625 31.823 0.058 0.000 1.002 120 V HN 0.891 nan 8.190 nan 0.000 0.424 121 A N 7.052 129.917 122.820 0.074 0.000 2.301 121 A HA 0.835 5.155 4.320 0.000 0.000 0.298 121 A C -0.931 176.685 177.584 0.053 0.000 1.185 121 A CA -0.402 51.672 52.037 0.062 0.000 0.830 121 A CB 0.666 19.722 19.000 0.092 0.000 1.112 121 A HN 0.862 nan 8.150 nan 0.000 0.508 122 L N 1.761 123.001 121.223 0.028 0.000 2.317 122 L HA 0.716 5.057 4.340 0.000 0.000 0.281 122 L C 0.440 177.318 176.870 0.014 0.000 1.024 122 L CA 0.286 55.134 54.840 0.012 0.000 0.810 122 L CB 1.806 43.858 42.059 -0.012 0.000 1.240 122 L HN 0.800 nan 8.230 nan 0.000 0.427 123 A N 1.475 124.303 122.820 0.013 0.000 2.393 123 A HA 0.848 5.168 4.320 0.000 0.000 0.306 123 A C -0.627 176.966 177.584 0.015 0.000 1.050 123 A CA -0.472 51.576 52.037 0.018 0.000 0.724 123 A CB 1.883 20.900 19.000 0.029 0.000 1.248 123 A HN 0.537 nan 8.150 nan 0.000 0.424 124 T N 0.059 114.626 114.554 0.023 0.000 2.903 124 T HA 0.589 4.940 4.350 0.000 0.000 0.299 124 T C 0.639 175.374 174.700 0.059 0.000 1.093 124 T CA 0.446 62.572 62.100 0.044 0.000 1.002 124 T CB 1.626 70.531 68.868 0.060 0.000 1.127 124 T HN 1.423 nan 8.240 nan 0.000 0.488 125 A N 2.588 125.458 122.820 0.083 0.000 2.220 125 A HA 0.318 4.638 4.320 0.000 0.000 0.211 125 A C 0.589 178.265 177.584 0.152 0.000 1.176 125 A CA 0.017 52.108 52.037 0.089 0.000 0.834 125 A CB -0.419 18.623 19.000 0.070 0.000 0.868 125 A HN 0.800 nan 8.150 nan 0.000 0.488 126 Y N 0.216 120.521 120.300 0.008 0.000 2.540 126 Y HA 0.529 5.079 4.550 0.000 0.000 0.371 126 Y C 0.720 176.625 175.900 0.010 0.000 1.337 126 Y CA -1.081 57.027 58.100 0.014 0.000 1.590 126 Y CB 0.366 38.841 38.460 0.024 0.000 1.676 126 Y HN 0.287 nan 8.280 nan 0.000 0.614 127 I N -0.194 120.015 120.570 -0.602 0.000 2.938 127 I HA 0.012 4.182 4.170 0.000 0.000 0.285 127 I C 0.539 176.527 176.117 -0.215 0.000 1.182 127 I CA -0.542 60.497 61.300 -0.436 0.000 1.388 127 I CB 0.562 38.194 38.000 -0.614 0.000 1.390 127 I HN 0.619 nan 8.210 nan 0.000 0.600 128 D N 2.273 122.584 120.400 -0.149 0.000 2.172 128 D HA -0.253 4.387 4.640 0.000 0.000 0.196 128 D C 1.507 177.746 176.300 -0.102 0.000 0.999 128 D CA 2.232 56.174 54.000 -0.097 0.000 0.856 128 D CB -0.267 40.483 40.800 -0.083 0.000 0.934 128 D HN 0.872 nan 8.370 nan 0.000 0.453 129 D N -0.062 120.259 120.400 -0.132 0.000 2.190 129 D HA -0.140 4.500 4.640 0.000 0.000 0.200 129 D C 1.955 178.154 176.300 -0.169 0.000 0.992 129 D CA 0.635 54.549 54.000 -0.144 0.000 0.854 129 D CB 0.037 40.756 40.800 -0.136 0.000 0.936 129 D HN 0.032 nan 8.370 nan 0.000 0.462 130 V N -0.008 119.864 119.914 -0.069 0.000 2.379 130 V HA -0.161 3.959 4.120 0.000 0.000 0.245 130 V C 1.851 177.901 176.094 -0.073 0.000 1.044 130 V CA 1.647 63.949 62.300 0.004 0.000 1.036 130 V CB -0.519 31.438 31.823 0.224 0.000 0.664 130 V HN 0.228 nan 8.190 nan 0.000 0.453 131 N N 0.327 118.990 118.700 -0.061 0.000 2.069 131 N HA -0.207 4.533 4.740 0.000 0.000 0.191 131 N C 1.793 177.256 175.510 -0.079 0.000 1.031 131 N CA 1.803 54.811 53.050 -0.071 0.000 0.852 131 N CB -0.447 38.013 38.487 -0.046 0.000 1.018 131 N HN 0.534 nan 8.380 nan 0.000 0.423 132 E N 0.707 120.853 120.200 -0.089 0.000 2.070 132 E HA -0.127 4.223 4.350 0.000 0.000 0.197 132 E C 1.864 178.409 176.600 -0.091 0.000 1.004 132 E CA 1.218 57.567 56.400 -0.085 0.000 0.805 132 E CB 0.062 29.701 29.700 -0.102 0.000 0.744 132 E HN 0.108 nan 8.360 nan 0.000 0.451 133 R N -0.208 120.190 120.500 -0.170 0.000 2.066 133 R HA -0.002 4.338 4.340 0.000 0.000 0.232 133 R C 2.478 178.770 176.300 -0.014 0.000 1.131 133 R CA 0.974 56.969 56.100 -0.175 0.000 0.955 133 R CB -1.004 28.941 30.300 -0.592 0.000 0.851 133 R HN 0.313 nan 8.270 nan 0.000 0.432 134 L N 0.074 121.230 121.223 -0.112 0.000 2.093 134 L HA -0.071 4.269 4.340 0.000 0.000 0.208 134 L C 2.460 179.347 176.870 0.028 0.000 1.085 134 L CA 1.379 56.104 54.840 -0.192 0.000 0.755 134 L CB -0.780 40.996 42.059 -0.471 0.000 0.904 134 L HN 0.140 nan 8.230 nan 0.000 0.435 135 A N 0.325 123.153 122.820 0.013 0.000 1.902 135 A HA -0.115 4.205 4.320 0.000 0.000 0.217 135 A C 2.561 180.203 177.584 0.096 0.000 1.181 135 A CA 1.653 53.718 52.037 0.047 0.000 0.623 135 A CB -0.515 18.490 19.000 0.010 0.000 0.818 135 A HN 0.391 nan 8.150 nan 0.000 0.443 136 A N -1.338 121.543 122.820 0.101 0.000 1.898 136 A HA -0.018 4.302 4.320 0.000 0.000 0.216 136 A C 2.066 179.756 177.584 0.178 0.000 1.181 136 A CA 1.458 53.559 52.037 0.107 0.000 0.620 136 A CB -0.697 18.352 19.000 0.083 0.000 0.819 136 A HN 0.616 nan 8.150 nan 0.000 0.442 137 F N 0.539 120.564 119.950 0.125 0.000 2.102 137 F HA -0.142 4.385 4.527 0.000 0.000 0.298 137 F C 1.974 177.868 175.800 0.157 0.000 1.105 137 F CA 1.747 59.861 58.000 0.189 0.000 1.239 137 F CB -0.115 39.114 39.000 0.383 0.000 0.991 137 F HN 0.132 nan 8.300 nan 0.000 0.474 138 L N -0.352 121.134 121.223 0.439 0.000 2.093 138 L HA -0.188 4.152 4.340 0.000 0.000 0.208 138 L C 2.779 179.732 176.870 0.138 0.000 1.085 138 L CA 1.039 56.059 54.840 0.299 0.000 0.755 138 L CB -1.189 41.007 42.059 0.228 0.000 0.904 138 L HN 0.239 nan 8.230 nan 0.000 0.435 139 A N -0.116 122.765 122.820 0.101 0.000 1.877 139 A HA -0.244 4.076 4.320 0.000 0.000 0.216 139 A C 2.166 179.759 177.584 0.015 0.000 1.186 139 A CA 1.659 53.726 52.037 0.049 0.000 0.620 139 A CB -0.543 18.482 19.000 0.042 0.000 0.822 139 A HN 0.398 nan 8.150 nan 0.000 0.443 140 E N -0.384 119.811 120.200 -0.008 0.000 2.114 140 E HA -0.212 4.138 4.350 0.000 0.000 0.199 140 E C 1.119 177.674 176.600 -0.074 0.000 1.008 140 E CA 1.354 57.717 56.400 -0.062 0.000 0.810 140 E CB -0.045 29.568 29.700 -0.145 0.000 0.739 140 E HN 0.496 nan 8.360 nan 0.000 0.456 141 E N -0.315 119.842 120.200 -0.071 0.000 2.445 141 E HA 0.044 4.394 4.350 0.000 0.000 0.189 141 E C 0.206 176.807 176.600 0.002 0.000 1.069 141 E CA 0.072 56.443 56.400 -0.048 0.000 0.871 141 E CB 0.585 30.270 29.700 -0.025 0.000 0.991 141 E HN 0.067 nan 8.360 nan 0.000 0.481 142 S N -0.600 115.104 115.700 0.006 0.000 3.228 142 S HA -0.158 4.312 4.470 0.000 0.000 0.282 142 S C 0.579 175.198 174.600 0.032 0.000 1.286 142 S CA 0.458 58.668 58.200 0.016 0.000 1.066 142 S CB -1.382 61.824 63.200 0.010 0.000 1.277 142 S HN 0.280 nan 8.310 nan 0.000 0.661 143 L N 0.482 121.735 121.223 0.050 0.000 2.488 143 L HA 0.612 4.952 4.340 0.000 0.000 0.249 143 L C 0.564 177.463 176.870 0.048 0.000 1.151 143 L CA -0.636 54.238 54.840 0.057 0.000 0.806 143 L CB 0.625 42.734 42.059 0.083 0.000 1.261 143 L HN 0.048 nan 8.230 nan 0.000 0.484 144 V N 0.738 120.679 119.914 0.044 0.000 2.385 144 V HA 0.229 4.349 4.120 0.000 0.000 0.277 144 V C -2.385 173.728 176.094 0.032 0.000 1.012 144 V CA -1.425 60.895 62.300 0.032 0.000 0.832 144 V CB 1.290 33.126 31.823 0.022 0.000 1.028 144 V HN 0.565 nan 8.190 nan 0.000 0.436 145 P HA 0.088 nan 4.420 nan 0.000 0.262 145 P C 1.022 178.330 177.300 0.012 0.000 1.199 145 P CA 0.471 63.587 63.100 0.027 0.000 0.763 145 P CB 0.587 32.304 31.700 0.028 0.000 0.790 146 T N 0.500 115.058 114.554 0.008 0.000 3.022 146 T HA 0.470 4.820 4.350 0.000 0.000 0.250 146 T C 0.726 175.413 174.700 -0.021 0.000 1.060 146 T CA 0.240 62.334 62.100 -0.010 0.000 1.013 146 T CB 0.012 68.867 68.868 -0.021 0.000 0.982 146 T HN 0.508 nan 8.240 nan 0.000 0.508 150 S N 1.387 117.087 115.700 -0.000 0.000 2.705 150 S HA 0.600 5.070 4.470 0.000 0.000 0.280 150 S C -0.930 173.673 174.600 0.005 0.000 1.174 150 S CA -0.794 57.408 58.200 0.003 0.000 0.823 150 S CB 1.518 64.711 63.200 -0.012 0.000 1.162 150 S HN 0.282 nan 8.310 nan 0.000 0.487 151 L N 0.607 121.839 121.223 0.014 0.000 2.717 151 L HA 0.512 4.853 4.340 0.000 0.000 0.239 151 L C 1.851 178.725 176.870 0.007 0.000 1.086 151 L CA 1.318 56.168 54.840 0.016 0.000 0.897 151 L CB -0.762 41.316 42.059 0.032 0.000 1.214 151 L HN 1.394 nan 8.230 nan 0.000 0.508 152 G N 1.097 109.892 108.800 -0.008 0.000 2.198 152 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 152 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 152 G C 0.352 175.254 174.900 0.002 0.000 1.025 152 G CA 0.387 45.462 45.100 -0.043 0.000 0.769 152 G HN 0.321 nan 8.290 nan 0.000 0.507 153 I N 1.434 122.047 120.570 0.072 0.000 2.294 153 I HA 0.208 4.378 4.170 0.000 0.000 0.295 153 I C 1.707 177.964 176.117 0.234 0.000 1.098 153 I CA -0.080 61.287 61.300 0.111 0.000 1.277 153 I CB 0.828 38.883 38.000 0.092 0.000 1.434 153 I HN 0.040 nan 8.210 nan 0.000 0.498 154 T N 3.795 118.468 114.554 0.199 0.000 2.951 154 T HA -0.072 4.279 4.350 0.000 0.000 0.268 154 T C 2.053 176.909 174.700 0.260 0.000 1.073 154 T CA 1.099 63.412 62.100 0.355 0.000 1.134 154 T CB -0.060 68.926 68.868 0.195 0.000 0.884 154 T HN 0.861 nan 8.240 nan 0.000 0.479 155 G N 1.759 110.636 108.800 0.127 0.000 2.527 155 G HA2 -0.142 3.818 3.960 0.000 0.000 0.219 155 G HA3 -0.142 3.818 3.960 0.000 0.000 0.219 155 G C 1.566 176.470 174.900 0.007 0.000 1.117 155 G CA 1.002 46.135 45.100 0.056 0.000 0.759 155 G HN 0.589 nan 8.290 nan 0.000 0.556 156 V N -0.431 119.487 119.914 0.007 0.000 3.573 156 V HA 0.130 4.250 4.120 0.000 0.000 0.270 156 V C 1.973 177.891 176.094 -0.293 0.000 1.221 156 V CA 1.485 63.730 62.300 -0.093 0.000 1.163 156 V CB -0.245 31.557 31.823 -0.035 0.000 0.847 156 V HN 0.656 nan 8.190 nan 0.000 0.468 157 E N 1.047 121.040 120.200 -0.345 0.000 2.299 157 E HA 0.188 4.538 4.350 0.000 0.000 0.193 157 E C 1.390 177.887 176.600 -0.172 0.000 0.998 157 E CA 0.961 57.125 56.400 -0.393 0.000 0.851 157 E CB 0.123 29.664 29.700 -0.265 0.000 0.795 157 E HN 0.703 nan 8.360 nan 0.000 0.492 158 A N 1.540 124.300 122.820 -0.101 0.000 3.658 158 A HA 0.477 4.797 4.320 0.000 0.000 0.188 158 A C 0.729 178.281 177.584 -0.052 0.000 1.601 158 A CA -0.377 51.624 52.037 -0.059 0.000 1.765 158 A CB 0.135 19.118 19.000 -0.028 0.000 1.546 158 A HN 0.149 nan 8.150 nan 0.000 0.555 159 M N 0.815 120.397 119.600 -0.030 0.000 3.007 159 M HA 0.553 5.033 4.480 0.000 0.000 0.288 159 M C 0.065 176.355 176.300 -0.015 0.000 1.246 159 M CA 0.151 55.437 55.300 -0.023 0.000 1.040 159 M CB 0.271 32.862 32.600 -0.015 0.000 1.254 159 M HN 0.411 nan 8.290 nan 0.000 0.517 160 A N 1.113 123.924 122.820 -0.016 0.000 2.331 160 A HA 0.790 5.110 4.320 0.000 0.000 0.283 160 A C -0.131 177.449 177.584 -0.006 0.000 1.142 160 A CA -0.670 51.365 52.037 -0.004 0.000 0.812 160 A CB 0.426 19.431 19.000 0.008 0.000 1.074 160 A HN 0.598 nan 8.150 nan 0.000 0.497 161 R N 1.215 121.713 120.500 -0.002 0.000 2.393 161 R HA 0.547 4.888 4.340 0.000 0.000 0.310 161 R C -1.130 175.173 176.300 0.005 0.000 0.968 161 R CA -0.571 55.527 56.100 -0.002 0.000 0.867 161 R CB 1.297 31.594 30.300 -0.006 0.000 1.124 161 R HN 0.296 nan 8.270 nan 0.000 0.450 162 V N 2.949 122.867 119.914 0.007 0.000 2.370 162 V HA 0.158 4.278 4.120 0.000 0.000 0.279 162 V C 0.060 176.159 176.094 0.009 0.000 1.029 162 V CA -0.928 61.380 62.300 0.013 0.000 0.870 162 V CB 0.902 32.737 31.823 0.021 0.000 0.984 162 V HN 0.893 nan 8.190 nan 0.000 0.451 163 D N 3.034 123.439 120.400 0.009 0.000 2.361 163 D HA 0.046 4.686 4.640 0.000 0.000 0.239 163 D C 1.151 177.456 176.300 0.008 0.000 1.200 163 D CA 0.021 54.024 54.000 0.006 0.000 0.915 163 D CB 0.839 41.642 40.800 0.006 0.000 1.170 163 D HN 0.388 nan 8.370 nan 0.000 0.444 164 T N 0.859 115.417 114.554 0.007 0.000 2.746 164 T HA -0.146 4.204 4.350 0.000 0.000 0.267 164 T C 1.927 176.633 174.700 0.010 0.000 1.039 164 T CA 1.597 63.702 62.100 0.009 0.000 1.142 164 T CB -0.591 68.282 68.868 0.009 0.000 0.866 164 T HN 0.606 nan 8.240 nan 0.000 0.444 165 A N 0.777 123.602 122.820 0.007 0.000 2.070 165 A HA -0.072 4.248 4.320 0.000 0.000 0.220 165 A C 2.440 180.030 177.584 0.010 0.000 1.159 165 A CA 1.722 53.763 52.037 0.007 0.000 0.656 165 A CB -0.791 18.212 19.000 0.005 0.000 0.800 165 A HN 0.466 nan 8.150 nan 0.000 0.453 166 T N -0.219 114.341 114.554 0.011 0.000 2.976 166 T HA 0.118 4.468 4.350 0.000 0.000 0.257 166 T C 1.798 176.508 174.700 0.017 0.000 1.051 166 T CA 0.678 62.786 62.100 0.014 0.000 1.141 166 T CB -0.210 68.666 68.868 0.015 0.000 0.881 166 T HN 0.330 nan 8.240 nan 0.000 0.461 167 L N 0.905 122.138 121.223 0.017 0.000 1.970 167 L HA -0.118 4.222 4.340 0.000 0.000 0.212 167 L C 2.653 179.534 176.870 0.019 0.000 1.071 167 L CA 1.287 56.138 54.840 0.020 0.000 0.751 167 L CB -0.854 41.216 42.059 0.019 0.000 0.889 167 L HN 0.124 nan 8.230 nan 0.000 0.432 168 V N 0.359 120.282 119.914 0.015 0.000 2.324 168 V HA -0.379 3.741 4.120 0.000 0.000 0.250 168 V C 2.251 178.354 176.094 0.015 0.000 1.060 168 V CA 2.310 64.617 62.300 0.012 0.000 1.042 168 V CB -0.588 31.240 31.823 0.007 0.000 0.650 168 V HN 0.554 nan 8.190 nan 0.000 0.450 169 D N -0.396 120.013 120.400 0.016 0.000 2.104 169 D HA -0.209 4.431 4.640 0.000 0.000 0.194 169 D C 2.144 178.459 176.300 0.025 0.000 0.994 169 D CA 1.519 55.531 54.000 0.019 0.000 0.830 169 D CB -0.248 40.562 40.800 0.017 0.000 0.959 169 D HN 0.356 nan 8.370 nan 0.000 0.452 170 L N -0.170 121.068 121.223 0.025 0.000 2.030 170 L HA -0.344 3.997 4.340 0.000 0.000 0.222 170 L C 2.380 179.273 176.870 0.038 0.000 1.082 170 L CA 1.857 56.714 54.840 0.029 0.000 0.785 170 L CB -0.337 41.738 42.059 0.028 0.000 0.895 170 L HN 0.375 nan 8.230 nan 0.000 0.439 171 C N -1.908 117.415 119.300 0.038 0.000 2.467 171 C HA -0.043 4.417 4.460 0.000 0.000 0.279 171 C C 2.599 177.638 174.990 0.083 0.000 1.347 171 C CA 0.337 59.386 59.018 0.051 0.000 1.748 171 C CB -0.534 27.224 27.740 0.029 0.000 1.977 171 C HN 0.473 nan 8.230 nan 0.000 0.501 172 V N 0.838 120.792 119.914 0.067 0.000 2.453 172 V HA -0.110 4.010 4.120 0.000 0.000 0.247 172 V C 2.715 178.877 176.094 0.113 0.000 1.048 172 V CA 1.389 63.746 62.300 0.095 0.000 1.049 172 V CB -0.825 31.031 31.823 0.055 0.000 0.672 172 V HN 0.391 nan 8.190 nan 0.000 0.457 173 R N 0.691 121.234 120.500 0.072 0.000 2.096 173 R HA -0.070 4.270 4.340 0.000 0.000 0.235 173 R C 2.323 178.656 176.300 0.055 0.000 1.127 173 R CA 1.705 57.837 56.100 0.053 0.000 0.968 173 R CB -0.724 29.596 30.300 0.034 0.000 0.861 173 R HN 0.538 nan 8.270 nan 0.000 0.440 174 A N -0.216 122.647 122.820 0.072 0.000 1.855 174 A HA -0.168 4.152 4.320 0.000 0.000 0.215 174 A C 2.069 179.707 177.584 0.090 0.000 1.191 174 A CA 1.174 53.252 52.037 0.069 0.000 0.613 174 A CB -0.768 18.275 19.000 0.073 0.000 0.829 174 A HN 0.384 nan 8.150 nan 0.000 0.442 175 F N 0.673 120.623 119.950 -0.001 0.000 2.325 175 F HA -0.041 4.486 4.527 0.000 0.000 0.299 175 F C 2.092 177.891 175.800 -0.001 0.000 1.090 175 F CA 1.755 59.755 58.000 -0.001 0.000 1.392 175 F CB -0.037 38.962 39.000 -0.001 0.000 1.053 175 F HN 0.336 nan 8.300 nan 0.000 0.521 176 E N -0.024 120.217 120.200 0.068 0.000 2.152 176 E HA -0.110 4.240 4.350 0.000 0.000 0.192 176 E C 2.230 178.777 176.600 -0.088 0.000 0.983 176 E CA 0.859 57.248 56.400 -0.018 0.000 0.818 176 E CB -0.242 29.489 29.700 0.052 0.000 0.758 176 E HN 0.453 nan 8.360 nan 0.000 0.467 177 A N 0.569 123.352 122.820 -0.062 0.000 2.067 177 A HA 0.209 4.529 4.320 0.000 0.000 0.217 177 A C 1.455 178.976 177.584 -0.106 0.000 1.156 177 A CA 0.990 52.988 52.037 -0.065 0.000 0.683 177 A CB 0.244 19.224 19.000 -0.033 0.000 0.808 177 A HN 0.163 nan 8.150 nan 0.000 0.455 178 A N -0.018 122.700 122.820 -0.169 0.000 3.297 178 A HA 0.571 4.892 4.320 0.000 0.000 0.304 178 A C -1.973 175.354 177.584 -0.429 0.000 0.963 178 A CA -0.851 51.061 52.037 -0.208 0.000 0.935 178 A CB 0.403 19.327 19.000 -0.126 0.000 1.093 178 A HN 0.163 nan 8.150 nan 0.000 0.480 179 P HA -0.026 nan 4.420 nan 0.000 0.247 179 P C -0.144 176.853 177.300 -0.505 0.000 1.225 179 P CA 0.711 63.361 63.100 -0.750 0.000 0.768 179 P CB 0.079 31.550 31.700 -0.381 0.000 1.020 180 D N -1.640 118.571 120.400 -0.315 0.000 2.424 180 D HA 0.068 4.708 4.640 0.000 0.000 0.220 180 D C -0.204 176.051 176.300 -0.075 0.000 1.150 180 D CA -0.197 53.719 54.000 -0.140 0.000 0.831 180 D CB 0.036 40.781 40.800 -0.092 0.000 0.981 180 D HN -0.037 nan 8.370 nan 0.000 0.500 181 S N 0.656 116.304 115.700 -0.088 0.000 2.616 181 S HA 0.176 4.646 4.470 0.000 0.000 0.277 181 S C 0.521 175.237 174.600 0.194 0.000 1.234 181 S CA -0.662 57.579 58.200 0.069 0.000 1.028 181 S CB 1.999 65.269 63.200 0.118 0.000 0.988 181 S HN -0.000 nan 8.310 nan 0.000 0.522 182 D N 0.752 121.233 120.400 0.135 0.000 2.348 182 D HA 0.290 4.930 4.640 0.000 0.000 0.211 182 D C 0.942 177.303 176.300 0.103 0.000 0.998 182 D CA 0.619 54.687 54.000 0.113 0.000 0.873 182 D CB 0.269 41.108 40.800 0.065 0.000 0.925 182 D HN 0.691 nan 8.370 nan 0.000 0.524 183 G N -0.407 108.471 108.800 0.129 0.000 2.342 183 G HA2 0.477 4.437 3.960 0.000 0.000 0.297 183 G HA3 0.477 4.437 3.960 0.000 0.000 0.297 183 G C -1.806 173.148 174.900 0.091 0.000 1.313 183 G CA -0.849 44.293 45.100 0.069 0.000 0.830 183 G HN 0.004 nan 8.290 nan 0.000 0.506 184 I N -0.024 120.572 120.570 0.042 0.000 2.582 184 I HA 0.498 4.668 4.170 0.000 0.000 0.292 184 I C -1.151 174.981 176.117 0.024 0.000 1.066 184 I CA -0.908 60.422 61.300 0.050 0.000 1.053 184 I CB 2.207 40.236 38.000 0.047 0.000 1.241 184 I HN 0.453 nan 8.210 nan 0.000 0.421 185 L N 6.620 127.858 121.223 0.025 0.000 2.272 185 L HA 0.548 4.888 4.340 0.000 0.000 0.289 185 L C -1.167 175.707 176.870 0.006 0.000 1.032 185 L CA -0.385 54.462 54.840 0.012 0.000 0.810 185 L CB 1.400 43.462 42.059 0.006 0.000 1.205 185 L HN 0.544 nan 8.230 nan 0.000 0.422 186 L N 5.614 126.844 121.223 0.011 0.000 2.265 186 L HA 0.700 5.040 4.340 0.000 0.000 0.289 186 L C -0.109 176.767 176.870 0.010 0.000 1.033 186 L CA 0.350 55.199 54.840 0.014 0.000 0.814 186 L CB 1.090 43.164 42.059 0.024 0.000 1.203 186 L HN 0.832 nan 8.230 nan 0.000 0.423 187 S N 2.920 118.618 115.700 -0.003 0.000 2.689 187 S HA 0.420 4.890 4.470 0.000 0.000 0.306 187 S C 0.225 174.841 174.600 0.026 0.000 1.104 187 S CA -0.516 57.680 58.200 -0.008 0.000 0.973 187 S CB 1.206 64.360 63.200 -0.077 0.000 1.121 187 S HN 0.863 nan 8.310 nan 0.000 0.523 188 C N 1.538 120.853 119.300 0.025 0.000 2.532 188 C HA -0.052 4.408 4.460 0.000 0.000 0.197 188 C C 1.507 176.516 174.990 0.032 0.000 1.372 188 C CA 0.827 59.852 59.018 0.012 0.000 2.504 188 C CB -2.355 25.400 27.740 0.025 0.000 1.577 188 C HN 1.128 nan 8.230 nan 0.000 0.329 189 G N 0.268 109.079 108.800 0.018 0.000 3.159 189 G HA2 0.545 4.506 3.960 0.000 0.000 0.232 189 G HA3 0.545 4.506 3.960 0.000 0.000 0.232 189 G C 0.681 175.589 174.900 0.013 0.000 1.116 189 G CA 1.006 46.122 45.100 0.027 0.000 0.767 189 G HN 1.708 nan 8.290 nan 0.000 0.547 190 G N -0.517 108.278 108.800 -0.008 0.000 2.318 190 G HA2 -0.017 3.944 3.960 0.000 0.000 0.367 190 G HA3 -0.017 3.944 3.960 0.000 0.000 0.367 190 G C 0.364 175.252 174.900 -0.020 0.000 1.260 190 G CA -0.156 44.934 45.100 -0.017 0.000 1.055 190 G HN 0.398 nan 8.290 nan 0.000 0.484 191 L N -0.439 120.772 121.223 -0.020 0.000 2.013 191 L HA 0.317 4.657 4.340 0.000 0.000 0.212 191 L C 1.091 177.945 176.870 -0.027 0.000 1.073 191 L CA 2.088 56.915 54.840 -0.022 0.000 0.753 191 L CB -0.478 41.568 42.059 -0.021 0.000 0.890 191 L HN 0.506 nan 8.230 nan 0.000 0.432 192 L N -2.115 119.093 121.223 -0.026 0.000 2.470 192 L HA 0.248 4.588 4.340 0.000 0.000 0.268 192 L C 0.689 177.545 176.870 -0.024 0.000 0.964 192 L CA 0.199 55.015 54.840 -0.039 0.000 0.839 192 L CB 1.882 43.910 42.059 -0.052 0.000 1.276 192 L HN 0.061 nan 8.230 nan 0.000 0.403 193 T N -0.946 113.592 114.554 -0.027 0.000 2.990 193 T HA 0.170 4.520 4.350 0.000 0.000 0.250 193 T C 1.586 176.283 174.700 -0.005 0.000 1.041 193 T CA -0.048 62.049 62.100 -0.005 0.000 1.010 193 T CB 0.116 68.992 68.868 0.014 0.000 1.003 193 T HN 0.352 nan 8.240 nan 0.000 0.499 194 L N 1.560 122.750 121.223 -0.055 0.000 1.978 194 L HA -0.172 4.169 4.340 0.000 0.000 0.218 194 L C 2.556 179.481 176.870 0.092 0.000 1.075 194 L CA 1.986 56.787 54.840 -0.065 0.000 0.767 194 L CB -0.642 41.207 42.059 -0.351 0.000 0.890 194 L HN 0.207 nan 8.230 nan 0.000 0.434 195 D N -0.232 120.229 120.400 0.103 0.000 2.190 195 D HA -0.193 4.447 4.640 0.000 0.000 0.200 195 D C 2.135 178.476 176.300 0.069 0.000 0.992 195 D CA 1.463 55.534 54.000 0.118 0.000 0.854 195 D CB -0.069 40.773 40.800 0.070 0.000 0.936 195 D HN 0.397 nan 8.370 nan 0.000 0.462 196 A N 0.763 123.612 122.820 0.049 0.000 1.933 196 A HA -0.162 4.159 4.320 0.000 0.000 0.218 196 A C 2.362 179.969 177.584 0.038 0.000 1.175 196 A CA 0.852 52.910 52.037 0.033 0.000 0.628 196 A CB -0.634 18.382 19.000 0.026 0.000 0.814 196 A HN 0.216 nan 8.150 nan 0.000 0.444 197 I N 0.506 121.115 120.570 0.065 0.000 2.068 197 I HA -0.225 3.945 4.170 0.000 0.000 0.238 197 I C -0.230 175.916 176.117 0.049 0.000 1.046 197 I CA 2.087 63.429 61.300 0.070 0.000 1.306 197 I CB -1.554 36.524 38.000 0.130 0.000 1.023 197 I HN 0.282 nan 8.210 nan 0.000 0.399 198 P HA -0.171 nan 4.420 nan 0.000 0.221 198 P C 1.327 178.621 177.300 -0.010 0.000 1.150 198 P CA 1.581 64.692 63.100 0.019 0.000 0.800 198 P CB 0.015 31.712 31.700 -0.006 0.000 0.787 199 E N 0.891 121.087 120.200 -0.007 0.000 2.038 199 E HA -0.138 4.212 4.350 0.000 0.000 0.195 199 E C 1.986 178.570 176.600 -0.026 0.000 1.000 199 E CA 1.413 57.803 56.400 -0.017 0.000 0.803 199 E CB -1.389 28.306 29.700 -0.009 0.000 0.750 199 E HN -0.083 nan 8.360 nan 0.000 0.448 200 V N 1.190 121.090 119.914 -0.024 0.000 2.392 200 V HA -0.260 3.860 4.120 0.000 0.000 0.249 200 V C 2.228 178.274 176.094 -0.081 0.000 1.059 200 V CA 2.344 64.617 62.300 -0.046 0.000 1.051 200 V CB -0.588 31.214 31.823 -0.034 0.000 0.658 200 V HN 0.340 nan 8.190 nan 0.000 0.455 201 E N -0.421 119.740 120.200 -0.066 0.000 2.107 201 E HA -0.198 4.152 4.350 0.000 0.000 0.191 201 E C 2.443 178.996 176.600 -0.080 0.000 0.982 201 E CA 0.765 57.115 56.400 -0.083 0.000 0.809 201 E CB -0.157 29.511 29.700 -0.053 0.000 0.756 201 E HN 0.454 nan 8.360 nan 0.000 0.459 202 R N 1.093 121.559 120.500 -0.057 0.000 2.073 202 R HA -0.090 4.250 4.340 0.000 0.000 0.234 202 R C 2.117 178.383 176.300 -0.056 0.000 1.134 202 R CA 1.269 57.340 56.100 -0.049 0.000 0.952 202 R CB 0.057 30.334 30.300 -0.038 0.000 0.850 202 R HN 0.006 nan 8.270 nan 0.000 0.433 203 R N -0.494 119.970 120.500 -0.061 0.000 2.276 203 R HA -0.013 4.328 4.340 0.000 0.000 0.203 203 R C 1.102 177.348 176.300 -0.089 0.000 1.017 203 R CA 0.402 56.468 56.100 -0.057 0.000 1.010 203 R CB 0.260 30.535 30.300 -0.041 0.000 0.900 203 R HN 0.162 nan 8.270 nan 0.000 0.469 204 L N -2.104 119.025 121.223 -0.155 0.000 2.653 204 L HA 0.321 4.661 4.340 0.000 0.000 0.230 204 L C 1.076 177.797 176.870 -0.249 0.000 1.055 204 L CA 1.052 55.722 54.840 -0.283 0.000 0.880 204 L CB 0.277 42.017 42.059 -0.532 0.000 1.195 204 L HN 0.280 nan 8.230 nan 0.000 0.492 205 G N 0.354 109.052 108.800 -0.170 0.000 2.182 205 G HA2 -0.171 3.789 3.960 0.000 0.000 0.248 205 G HA3 -0.171 3.789 3.960 0.000 0.000 0.248 205 G C -0.121 174.702 174.900 -0.129 0.000 1.042 205 G CA 0.378 45.408 45.100 -0.117 0.000 0.775 205 G HN 0.181 nan 8.290 nan 0.000 0.501 206 V N 0.938 120.745 119.914 -0.178 0.000 2.924 206 V HA 0.631 4.751 4.120 0.000 0.000 0.300 206 V C -2.196 173.814 176.094 -0.139 0.000 1.227 206 V CA -1.241 60.959 62.300 -0.167 0.000 0.954 206 V CB 2.983 34.626 31.823 -0.299 0.000 1.055 206 V HN 0.164 nan 8.190 nan 0.000 0.429 207 P HA 0.384 nan 4.420 nan 0.000 0.277 207 P C -1.136 176.121 177.300 -0.071 0.000 1.240 207 P CA -0.128 62.924 63.100 -0.080 0.000 0.798 207 P CB 1.608 33.260 31.700 -0.080 0.000 0.979 208 V N 2.659 122.534 119.914 -0.065 0.000 2.555 208 V HA 0.275 4.395 4.120 0.000 0.000 0.302 208 V C 0.066 176.124 176.094 -0.060 0.000 1.038 208 V CA -0.760 61.515 62.300 -0.043 0.000 0.887 208 V CB 2.301 34.112 31.823 -0.020 0.000 0.991 208 V HN 0.252 nan 8.190 nan 0.000 0.434 209 V N 3.619 123.504 119.914 -0.048 0.000 2.357 209 V HA 0.398 4.518 4.120 0.000 0.000 0.284 209 V C 0.252 176.346 176.094 -0.001 0.000 1.018 209 V CA -0.229 62.033 62.300 -0.063 0.000 0.841 209 V CB 1.771 33.551 31.823 -0.070 0.000 0.991 209 V HN 0.864 nan 8.190 nan 0.000 0.437 210 S N 2.961 118.680 115.700 0.031 0.000 2.475 210 S HA 0.237 4.707 4.470 0.000 0.000 0.281 210 S C 1.481 176.138 174.600 0.094 0.000 1.198 210 S CA 0.005 58.243 58.200 0.063 0.000 1.063 210 S CB 1.311 64.558 63.200 0.078 0.000 0.972 210 S HN 0.993 nan 8.310 nan 0.000 0.486 211 S N 4.101 119.857 115.700 0.093 0.000 2.368 211 S HA -0.112 4.358 4.470 0.000 0.000 0.225 211 S C 2.051 176.750 174.600 0.164 0.000 1.030 211 S CA 1.586 59.869 58.200 0.138 0.000 0.999 211 S CB -0.850 62.436 63.200 0.143 0.000 0.844 211 S HN 0.641 nan 8.310 nan 0.000 0.459 212 S N 2.787 118.578 115.700 0.152 0.000 2.355 212 S HA 0.083 4.553 4.470 0.000 0.000 0.222 212 S C -0.810 173.992 174.600 0.337 0.000 1.031 212 S CA 0.944 59.261 58.200 0.196 0.000 0.993 212 S CB -1.329 61.965 63.200 0.156 0.000 0.859 212 S HN 0.398 nan 8.310 nan 0.000 0.453 213 P HA -0.030 nan 4.420 nan 0.000 0.216 213 P C 1.399 179.016 177.300 0.529 0.000 1.153 213 P CA 1.579 64.917 63.100 0.397 0.000 0.858 213 P CB -0.198 31.681 31.700 0.298 0.000 0.789 214 A N -0.357 122.665 122.820 0.337 0.000 1.978 214 A HA -0.107 4.214 4.320 0.000 0.000 0.220 214 A C 2.437 180.272 177.584 0.418 0.000 1.170 214 A CA 2.034 54.254 52.037 0.306 0.000 0.636 214 A CB -1.822 17.268 19.000 0.150 0.000 0.810 214 A HN 0.292 nan 8.150 nan 0.000 0.448 215 G N -1.098 107.887 108.800 0.308 0.000 2.404 215 G HA2 -0.121 3.839 3.960 0.000 0.000 0.215 215 G HA3 -0.121 3.839 3.960 0.000 0.000 0.215 215 G C 1.337 176.311 174.900 0.123 0.000 1.174 215 G CA 1.018 46.215 45.100 0.161 0.000 0.780 215 G HN 0.429 nan 8.290 nan 0.000 0.537 216 F N -0.498 119.582 119.950 0.217 0.000 2.069 216 F HA -0.024 4.503 4.527 0.000 0.000 0.298 216 F C 2.412 178.410 175.800 0.329 0.000 1.113 216 F CA 1.368 59.513 58.000 0.241 0.000 1.214 216 F CB -0.684 38.474 39.000 0.263 0.000 0.978 216 F HN 0.317 nan 8.300 nan 0.000 0.474 217 W N 1.611 123.225 121.300 0.524 0.000 2.318 217 W HA -0.298 4.362 4.660 0.000 0.000 0.313 217 W C 2.214 178.850 176.519 0.195 0.000 1.221 217 W CA 2.239 59.849 57.345 0.441 0.000 1.266 217 W CB -0.630 29.035 29.460 0.342 0.000 1.150 217 W HN 0.163 nan 8.180 nan 0.000 0.496 218 D N -0.253 120.232 120.400 0.142 0.000 2.149 218 D HA -0.150 4.490 4.640 0.000 0.000 0.201 218 D C 2.223 178.414 176.300 -0.181 0.000 0.972 218 D CA 2.077 55.965 54.000 -0.186 0.000 0.835 218 D CB -0.478 40.378 40.800 0.094 0.000 0.966 218 D HN 0.135 nan 8.370 nan 0.000 0.476 219 A N -0.201 122.576 122.820 -0.071 0.000 1.969 219 A HA -0.039 4.281 4.320 0.000 0.000 0.218 219 A C 2.394 179.894 177.584 -0.140 0.000 1.169 219 A CA 1.238 53.219 52.037 -0.092 0.000 0.635 219 A CB -0.594 18.371 19.000 -0.059 0.000 0.810 219 A HN 0.217 nan 8.150 nan 0.000 0.445 220 V N -0.012 119.798 119.914 -0.173 0.000 2.427 220 V HA -0.238 3.882 4.120 0.000 0.000 0.248 220 V C 2.591 178.542 176.094 -0.238 0.000 1.051 220 V CA 2.096 64.239 62.300 -0.261 0.000 1.048 220 V CB -0.818 30.725 31.823 -0.467 0.000 0.666 220 V HN 0.517 nan 8.190 nan 0.000 0.456 221 R N -0.382 119.927 120.500 -0.319 0.000 2.073 221 R HA -0.088 4.252 4.340 0.000 0.000 0.234 221 R C 2.379 178.544 176.300 -0.225 0.000 1.134 221 R CA 1.402 57.307 56.100 -0.325 0.000 0.952 221 R CB -0.472 29.494 30.300 -0.557 0.000 0.850 221 R HN 0.377 nan 8.270 nan 0.000 0.433 222 L N 0.439 121.537 121.223 -0.209 0.000 2.042 222 L HA -0.172 4.168 4.340 0.000 0.000 0.210 222 L C 2.267 179.064 176.870 -0.122 0.000 1.076 222 L CA 1.524 56.277 54.840 -0.145 0.000 0.749 222 L CB -0.438 41.547 42.059 -0.124 0.000 0.893 222 L HN 0.272 nan 8.230 nan 0.000 0.432 223 A N -0.851 121.889 122.820 -0.134 0.000 2.121 223 A HA 0.026 4.346 4.320 0.000 0.000 0.218 223 A C 1.690 179.212 177.584 -0.104 0.000 1.154 223 A CA 1.105 53.070 52.037 -0.121 0.000 0.679 223 A CB -0.608 18.303 19.000 -0.148 0.000 0.795 223 A HN 0.666 nan 8.150 nan 0.000 0.458 224 G N -2.519 106.218 108.800 -0.105 0.000 2.143 224 G HA2 -0.165 3.795 3.960 0.000 0.000 0.249 224 G HA3 -0.165 3.795 3.960 0.000 0.000 0.249 224 G C 1.131 175.993 174.900 -0.064 0.000 0.981 224 G CA 0.648 45.700 45.100 -0.080 0.000 0.665 224 G HN 1.310 nan 8.290 nan 0.000 0.528 225 G N -0.597 108.160 108.800 -0.072 0.000 2.572 225 G HA2 0.449 4.409 3.960 0.000 0.000 0.216 225 G HA3 0.449 4.409 3.960 0.000 0.000 0.216 225 G C 1.858 176.746 174.900 -0.021 0.000 1.133 225 G CA 1.861 46.931 45.100 -0.050 0.000 0.791 225 G HN 2.031 nan 8.290 nan 0.000 0.538 226 G N -0.636 108.155 108.800 -0.014 0.000 2.268 226 G HA2 0.066 4.026 3.960 0.000 0.000 0.240 226 G HA3 0.066 4.026 3.960 0.000 0.000 0.240 226 G C 0.761 175.698 174.900 0.062 0.000 1.010 226 G CA 0.501 45.612 45.100 0.019 0.000 0.618 226 G HN 1.517 nan 8.290 nan 0.000 0.516 227 A N 1.062 123.924 122.820 0.070 0.000 2.591 227 A HA 0.397 4.718 4.320 0.000 0.000 0.244 227 A C 0.730 178.475 177.584 0.268 0.000 1.031 227 A CA 0.979 53.108 52.037 0.154 0.000 0.767 227 A CB 0.201 19.294 19.000 0.154 0.000 0.942 227 A HN 0.296 nan 8.150 nan 0.000 0.514 228 K N 1.554 122.102 120.400 0.246 0.000 2.172 228 K HA 0.527 4.847 4.320 0.000 0.000 0.276 228 K C 0.524 177.260 176.600 0.226 0.000 1.013 228 K CA 0.082 56.523 56.287 0.256 0.000 0.913 228 K CB 1.726 34.323 32.500 0.162 0.000 1.055 228 K HN 0.832 nan 8.250 nan 0.000 0.461 229 A N 3.518 126.434 122.820 0.159 0.000 2.406 229 A HA 0.174 4.494 4.320 0.000 0.000 0.243 229 A C 0.094 177.617 177.584 -0.102 0.000 1.082 229 A CA -0.151 51.725 52.037 -0.269 0.000 0.786 229 A CB 0.185 18.972 19.000 -0.355 0.000 1.029 229 A HN 0.701 nan 8.150 nan 0.000 0.495 230 R N 0.889 121.293 120.500 -0.159 0.000 2.679 230 R HA 0.258 4.598 4.340 0.000 0.000 0.268 230 R C -2.373 173.913 176.300 -0.022 0.000 1.044 230 R CA -0.913 55.157 56.100 -0.051 0.000 1.105 230 R CB -0.391 29.895 30.300 -0.024 0.000 0.989 230 R HN 0.481 nan 8.270 nan 0.000 0.447 231 P HA 0.118 nan 4.420 nan 0.000 0.274 231 P C 0.262 177.432 177.300 -0.217 0.000 1.231 231 P CA 0.043 63.104 63.100 -0.064 0.000 0.790 231 P CB 0.839 32.507 31.700 -0.054 0.000 0.951 232 G N -0.032 108.649 108.800 -0.199 0.000 2.154 232 G HA2 -0.240 3.720 3.960 0.000 0.000 0.186 232 G HA3 -0.240 3.720 3.960 0.000 0.000 0.186 232 G C 0.060 174.709 174.900 -0.418 0.000 1.000 232 G CA -0.404 44.495 45.100 -0.334 0.000 0.664 232 G HN 0.534 nan 8.290 nan 0.000 0.513 233 Y N 0.582 120.854 120.300 -0.046 0.000 2.682 233 Y HA 0.468 5.018 4.550 0.000 0.000 0.251 233 Y C 1.384 177.383 175.900 0.165 0.000 1.172 233 Y CA 0.356 58.424 58.100 -0.054 0.000 1.186 233 Y CB 1.256 39.508 38.460 -0.348 0.000 1.216 233 Y HN 1.033 nan 8.280 nan 0.000 0.540 234 G N 0.126 109.078 108.800 0.254 0.000 2.497 234 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 234 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 234 G C -0.028 174.955 174.900 0.137 0.000 1.288 234 G CA -0.893 44.318 45.100 0.185 0.000 0.899 234 G HN 0.212 nan 8.290 nan 0.000 0.608 235 R N -0.367 120.143 120.500 0.017 0.000 2.096 235 R HA -0.053 4.288 4.340 0.000 0.000 0.235 235 R C 2.766 178.996 176.300 -0.116 0.000 1.127 235 R CA 1.678 57.759 56.100 -0.032 0.000 0.968 235 R CB -0.276 29.991 30.300 -0.055 0.000 0.861 235 R HN 0.481 nan 8.270 nan 0.000 0.440 236 L N 0.337 121.387 121.223 -0.288 0.000 2.043 236 L HA -0.169 4.171 4.340 0.000 0.000 0.212 236 L C 1.303 177.794 176.870 -0.632 0.000 1.075 236 L CA 1.774 56.221 54.840 -0.655 0.000 0.752 236 L CB -0.307 41.099 42.059 -1.089 0.000 0.891 236 L HN 0.065 nan 8.230 nan 0.000 0.432 237 F N 0.009 119.916 119.950 -0.072 0.000 2.804 237 F HA 0.117 4.644 4.527 0.000 0.000 0.303 237 F C 0.652 176.515 175.800 0.104 0.000 1.154 237 F CA -0.373 57.667 58.000 0.066 0.000 1.401 237 F CB -0.430 38.618 39.000 0.082 0.000 1.106 237 F HN 0.208 nan 8.300 nan 0.000 0.568 238 D N 0.000 120.498 120.400 0.163 0.000 6.856 238 D HA 0.000 4.640 4.640 0.000 0.000 0.175 238 D CA 0.000 54.081 54.000 0.135 0.000 0.868 238 D CB 0.000 40.859 40.800 0.098 0.000 0.688 238 D HN 0.000 nan 8.370 nan 0.000 0.683