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 1rc2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFRKLAAECF GTFWLVFGGC GSAVLAAGFP ELGIGFAGVA LAFGLTVLTM DATA SEQUENCE AFAVGHISGG HFNPAVTIGL WAGGRFPAKE VVGYVIAQVV GGIVAAALLY DATA SEQUENCE LIASGKTGFD AAASGFASNG YGEHSPGGYS MLSALVVELV LSAGFLLVIH DATA SEQUENCE GATDKFAPAG FAPIAIGLAL TLIHLISIPV TNTSVNPARS TAVAIFQGGW DATA SEQUENCE ALEQLWFFWV VPIVGGIIGG LIYRTLLEKR D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.657 32.600 0.094 0.000 1.302 2 F N 0.288 120.259 119.950 0.034 0.000 2.697 2 F HA 0.463 4.988 4.527 -0.003 0.000 0.297 2 F C 1.344 177.153 175.800 0.014 0.000 1.203 2 F CA 0.362 58.374 58.000 0.019 0.000 1.421 2 F CB -0.585 38.425 39.000 0.015 0.000 1.033 2 F HN 0.156 nan 8.300 nan 0.000 0.512 3 R N 0.008 120.423 120.500 -0.141 0.000 2.773 3 R HA 0.120 4.459 4.340 -0.003 0.000 0.196 3 R C 2.107 178.360 176.300 -0.078 0.000 0.938 3 R CA 0.819 56.859 56.100 -0.100 0.000 1.265 3 R CB -0.144 30.046 30.300 -0.182 0.000 1.668 3 R HN 0.160 nan 8.270 nan 0.000 0.583 4 K N 0.493 120.841 120.400 -0.087 0.000 2.296 4 K HA 0.185 4.503 4.320 -0.003 0.000 0.200 4 K C 1.948 178.450 176.600 -0.164 0.000 1.048 4 K CA 1.197 57.443 56.287 -0.070 0.000 0.966 4 K CB -1.060 31.466 32.500 0.044 0.000 0.754 4 K HN 0.189 nan 8.250 nan 0.000 0.466 5 L N -0.204 120.953 121.223 -0.109 0.000 2.209 5 L HA 0.573 4.912 4.340 -0.003 0.000 0.207 5 L C 2.932 179.696 176.870 -0.176 0.000 1.094 5 L CA 1.889 56.639 54.840 -0.151 0.000 0.790 5 L CB -1.558 40.483 42.059 -0.030 0.000 0.932 5 L HN 0.603 nan 8.230 nan 0.000 0.447 6 A N -0.202 122.527 122.820 -0.151 0.000 1.902 6 A HA 0.097 4.415 4.320 -0.003 0.000 0.217 6 A C 2.775 180.246 177.584 -0.189 0.000 1.181 6 A CA 2.137 54.017 52.037 -0.262 0.000 0.623 6 A CB -0.924 18.015 19.000 -0.102 0.000 0.818 6 A HN 1.252 nan 8.150 nan 0.000 0.443 7 A N -0.696 122.109 122.820 -0.026 0.000 1.972 7 A HA -0.116 4.203 4.320 -0.003 0.000 0.219 7 A C 1.951 179.617 177.584 0.137 0.000 1.169 7 A CA 2.057 54.149 52.037 0.091 0.000 0.635 7 A CB -0.399 18.623 19.000 0.037 0.000 0.810 7 A HN 0.478 nan 8.150 nan 0.000 0.446 8 E N -0.697 119.477 120.200 -0.044 0.000 2.072 8 E HA -0.143 4.206 4.350 -0.003 0.000 0.191 8 E C 2.029 178.680 176.600 0.085 0.000 0.985 8 E CA 1.145 57.532 56.400 -0.021 0.000 0.801 8 E CB -0.693 28.800 29.700 -0.345 0.000 0.750 8 E HN 0.559 nan 8.360 nan 0.000 0.452 9 C N -0.650 118.609 119.300 -0.068 0.000 2.453 9 C HA -0.056 4.402 4.460 -0.003 0.000 0.277 9 C C 2.454 177.452 174.990 0.014 0.000 1.262 9 C CA 0.581 59.541 59.018 -0.095 0.000 1.718 9 C CB -1.365 26.175 27.740 -0.333 0.000 2.031 9 C HN 0.507 nan 8.230 nan 0.000 0.480 10 F N 0.633 120.589 119.950 0.010 0.000 2.407 10 F HA 0.082 4.608 4.527 -0.002 0.000 0.299 10 F C 2.469 178.258 175.800 -0.017 0.000 1.097 10 F CA 0.727 58.696 58.000 -0.051 0.000 1.422 10 F CB -0.346 38.569 39.000 -0.142 0.000 1.067 10 F HN 0.429 nan 8.300 nan 0.000 0.539 11 G N -0.547 108.305 108.800 0.087 0.000 2.395 11 G HA2 -0.147 3.812 3.960 -0.003 0.000 0.214 11 G HA3 -0.147 3.812 3.960 -0.003 0.000 0.214 11 G C 1.588 176.350 174.900 -0.230 0.000 1.177 11 G CA 1.033 45.835 45.100 -0.496 0.000 0.794 11 G HN 0.197 nan 8.290 nan 0.000 0.532 12 T N 0.804 115.440 114.554 0.138 0.000 2.995 12 T HA -0.027 4.321 4.350 -0.003 0.000 0.269 12 T C 1.805 176.650 174.700 0.241 0.000 1.091 12 T CA 0.663 62.896 62.100 0.222 0.000 1.128 12 T CB -0.151 68.871 68.868 0.258 0.000 0.891 12 T HN 0.265 nan 8.240 nan 0.000 0.492 13 F N 0.571 120.611 119.950 0.149 0.000 2.128 13 F HA 0.079 4.605 4.527 -0.003 0.000 0.295 13 F C 2.167 178.112 175.800 0.243 0.000 1.100 13 F CA 0.637 58.750 58.000 0.187 0.000 1.260 13 F CB -0.348 38.772 39.000 0.199 0.000 1.009 13 F HN 0.226 nan 8.300 nan 0.000 0.476 14 W N 1.203 122.653 121.300 0.250 0.000 2.335 14 W HA -0.266 4.392 4.660 -0.003 0.000 0.311 14 W C 2.287 178.785 176.519 -0.034 0.000 1.213 14 W CA 1.681 59.086 57.345 0.099 0.000 1.274 14 W CB -0.581 28.874 29.460 -0.008 0.000 1.148 14 W HN 0.215 nan 8.180 nan 0.000 0.498 15 L N 0.427 121.704 121.223 0.090 0.000 2.012 15 L HA -0.262 4.076 4.340 -0.003 0.000 0.210 15 L C 2.230 179.044 176.870 -0.094 0.000 1.073 15 L CA 1.783 56.618 54.840 -0.009 0.000 0.748 15 L CB -0.904 41.235 42.059 0.133 0.000 0.891 15 L HN -0.187 nan 8.230 nan 0.000 0.431 16 V N -0.505 119.384 119.914 -0.040 0.000 2.244 16 V HA -0.311 3.807 4.120 -0.003 0.000 0.244 16 V C 2.202 178.139 176.094 -0.262 0.000 1.042 16 V CA 2.192 64.439 62.300 -0.088 0.000 1.006 16 V CB -0.729 31.075 31.823 -0.032 0.000 0.641 16 V HN 0.487 nan 8.190 nan 0.000 0.446 17 F N 1.474 121.132 119.950 -0.486 0.000 2.091 17 F HA -0.183 4.342 4.527 -0.003 0.000 0.299 17 F C 2.153 177.622 175.800 -0.551 0.000 1.103 17 F CA 2.060 59.730 58.000 -0.550 0.000 1.228 17 F CB -0.627 37.952 39.000 -0.701 0.000 0.984 17 F HN 0.164 nan 8.300 nan 0.000 0.477 18 G N -0.932 107.535 108.800 -0.555 0.000 2.424 18 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.214 18 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.214 18 G C 1.867 176.277 174.900 -0.816 0.000 1.202 18 G CA 0.580 45.242 45.100 -0.729 0.000 0.793 18 G HN 0.578 nan 8.290 nan 0.000 0.534 19 G N 0.213 108.375 108.800 -1.064 0.000 2.453 19 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.215 19 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.215 19 G C 1.866 175.915 174.900 -1.418 0.000 1.201 19 G CA 1.490 45.309 45.100 -2.134 0.000 0.784 19 G HN 0.462 nan 8.290 nan 0.000 0.545 20 C N 0.885 119.731 119.300 -0.756 0.000 2.450 20 C HA 0.178 4.636 4.460 -0.003 0.000 0.279 20 C C 3.204 177.902 174.990 -0.485 0.000 1.335 20 C CA 0.262 59.049 59.018 -0.385 0.000 1.749 20 C CB -1.080 26.493 27.740 -0.280 0.000 1.963 20 C HN 0.515 nan 8.230 nan 0.000 0.501 21 G N 1.430 109.864 108.800 -0.610 0.000 2.446 21 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.217 21 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.217 21 G C 1.806 176.428 174.900 -0.464 0.000 1.168 21 G CA 1.541 46.263 45.100 -0.630 0.000 0.771 21 G HN 0.643 nan 8.290 nan 0.000 0.551 22 S N 1.259 116.684 115.700 -0.458 0.000 2.382 22 S HA 0.120 4.589 4.470 -0.003 0.000 0.228 22 S C 2.600 177.075 174.600 -0.209 0.000 1.027 22 S CA 1.571 59.578 58.200 -0.321 0.000 0.991 22 S CB -0.475 62.527 63.200 -0.329 0.000 0.823 22 S HN 0.624 nan 8.310 nan 0.000 0.469 23 A N 1.898 124.593 122.820 -0.208 0.000 1.877 23 A HA 0.038 4.356 4.320 -0.003 0.000 0.216 23 A C 2.568 180.114 177.584 -0.064 0.000 1.186 23 A CA 2.023 54.017 52.037 -0.072 0.000 0.620 23 A CB -1.197 17.789 19.000 -0.022 0.000 0.822 23 A HN 1.206 nan 8.150 nan 0.000 0.443 24 V N -2.885 116.941 119.914 -0.147 0.000 3.052 24 V HA 0.095 4.214 4.120 -0.003 0.000 0.254 24 V C 2.010 178.061 176.094 -0.073 0.000 1.100 24 V CA 1.414 63.664 62.300 -0.083 0.000 1.112 24 V CB -0.467 31.279 31.823 -0.129 0.000 0.738 24 V HN 0.401 nan 8.190 nan 0.000 0.469 25 L N 0.322 121.462 121.223 -0.138 0.000 2.253 25 L HA 0.458 4.796 4.340 -0.003 0.000 0.205 25 L C 2.434 179.283 176.870 -0.034 0.000 1.078 25 L CA 1.190 55.964 54.840 -0.110 0.000 0.805 25 L CB -0.328 41.614 42.059 -0.195 0.000 0.963 25 L HN 0.394 nan 8.230 nan 0.000 0.459 26 A N -1.102 121.684 122.820 -0.056 0.000 2.551 26 A HA 0.495 4.814 4.320 -0.003 0.000 0.252 26 A C 2.053 179.655 177.584 0.029 0.000 1.199 26 A CA 0.582 52.611 52.037 -0.014 0.000 0.972 26 A CB 0.024 18.957 19.000 -0.112 0.000 1.153 26 A HN 0.168 nan 8.150 nan 0.000 0.559 27 A N 0.191 123.025 122.820 0.023 0.000 1.865 27 A HA 0.139 4.457 4.320 -0.003 0.000 0.217 27 A C 2.011 179.625 177.584 0.050 0.000 1.191 27 A CA 1.927 53.993 52.037 0.049 0.000 0.623 27 A CB -0.947 18.111 19.000 0.097 0.000 0.826 27 A HN 0.929 nan 8.150 nan 0.000 0.444 28 G N -2.156 106.683 108.800 0.064 0.000 3.284 28 G HA2 0.335 4.294 3.960 -0.003 0.000 0.236 28 G HA3 0.335 4.294 3.960 -0.003 0.000 0.236 28 G C 0.161 175.096 174.900 0.059 0.000 1.158 28 G CA -0.467 44.656 45.100 0.038 0.000 0.774 28 G HN 0.311 nan 8.290 nan 0.000 0.545 29 F N 2.024 121.953 119.950 -0.036 0.000 2.629 29 F HA 0.248 4.774 4.527 -0.003 0.000 0.377 29 F C -1.701 174.078 175.800 -0.034 0.000 1.101 29 F CA -1.859 56.120 58.000 -0.035 0.000 1.301 29 F CB 0.636 39.611 39.000 -0.042 0.000 1.062 29 F HN -0.056 nan 8.300 nan 0.000 0.583 30 P HA -0.047 nan 4.420 nan 0.000 0.261 30 P C -0.021 177.274 177.300 -0.008 0.000 1.183 30 P CA 0.901 63.844 63.100 -0.260 0.000 0.761 30 P CB 0.378 31.831 31.700 -0.413 0.000 0.785 31 E N 1.093 121.302 120.200 0.015 0.000 5.142 31 E HA -0.291 4.057 4.350 -0.003 0.000 0.169 31 E C 0.792 177.449 176.600 0.095 0.000 1.322 31 E CA 1.701 58.130 56.400 0.049 0.000 2.174 31 E CB -1.651 28.076 29.700 0.044 0.000 1.883 31 E HN 0.389 nan 8.360 nan 0.000 0.358 32 L N 1.196 122.541 121.223 0.203 0.000 2.592 32 L HA 0.240 4.579 4.340 -0.003 0.000 0.227 32 L C 1.370 178.309 176.870 0.114 0.000 1.127 32 L CA 0.110 55.035 54.840 0.142 0.000 0.884 32 L CB 0.167 42.294 42.059 0.113 0.000 1.065 32 L HN 0.138 nan 8.230 nan 0.000 0.457 33 G N 0.897 109.808 108.800 0.185 0.000 2.559 33 G HA2 0.106 4.064 3.960 -0.003 0.000 0.235 33 G HA3 0.106 4.064 3.960 -0.003 0.000 0.235 33 G C 1.089 176.008 174.900 0.032 0.000 1.266 33 G CA -0.217 44.960 45.100 0.129 0.000 0.847 33 G HN 0.410 nan 8.290 nan 0.000 0.583 34 I N -0.093 120.482 120.570 0.008 0.000 3.251 34 I HA 0.342 4.510 4.170 -0.003 0.000 0.277 34 I C 1.287 177.405 176.117 0.003 0.000 1.268 34 I CA 0.440 61.736 61.300 -0.008 0.000 1.449 34 I CB -0.675 37.308 38.000 -0.029 0.000 1.083 34 I HN 0.916 nan 8.210 nan 0.000 0.464 35 G N 1.492 110.288 108.800 -0.006 0.000 2.692 35 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.248 35 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.248 35 G C 0.193 175.164 174.900 0.119 0.000 1.340 35 G CA 0.345 45.416 45.100 -0.049 0.000 0.896 35 G HN 0.401 nan 8.290 nan 0.000 0.570 36 F N 0.628 120.594 119.950 0.028 0.000 2.134 36 F HA -0.053 4.472 4.527 -0.002 0.000 0.299 36 F C 3.183 179.005 175.800 0.037 0.000 1.097 36 F CA 1.328 59.352 58.000 0.040 0.000 1.264 36 F CB -0.364 38.661 39.000 0.042 0.000 1.001 36 F HN 0.588 nan 8.300 nan 0.000 0.479 37 A N 0.515 123.464 122.820 0.215 0.000 1.972 37 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 37 A C 2.402 180.035 177.584 0.082 0.000 1.169 37 A CA 1.750 53.862 52.037 0.125 0.000 0.635 37 A CB -1.419 17.629 19.000 0.080 0.000 0.810 37 A HN 0.408 nan 8.150 nan 0.000 0.446 38 G N -0.787 108.053 108.800 0.067 0.000 2.394 38 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.215 38 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.215 38 G C 1.477 176.375 174.900 -0.003 0.000 1.165 38 G CA 1.080 46.190 45.100 0.017 0.000 0.784 38 G HN 0.291 nan 8.290 nan 0.000 0.535 39 V N 1.616 121.557 119.914 0.046 0.000 2.358 39 V HA -0.100 4.018 4.120 -0.003 0.000 0.246 39 V C 3.322 179.444 176.094 0.048 0.000 1.047 39 V CA 1.912 64.227 62.300 0.025 0.000 1.035 39 V CB -0.755 31.154 31.823 0.144 0.000 0.658 39 V HN 0.453 nan 8.190 nan 0.000 0.452 40 A N -0.159 122.712 122.820 0.084 0.000 1.908 40 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 40 A C 2.167 179.745 177.584 -0.010 0.000 1.181 40 A CA 2.164 54.226 52.037 0.042 0.000 0.627 40 A CB -0.559 18.509 19.000 0.113 0.000 0.818 40 A HN 0.452 nan 8.150 nan 0.000 0.445 41 L N -0.391 120.831 121.223 -0.001 0.000 2.056 41 L HA 0.001 4.339 4.340 -0.003 0.000 0.207 41 L C 2.690 179.524 176.870 -0.060 0.000 1.078 41 L CA 2.051 56.883 54.840 -0.013 0.000 0.749 41 L CB -0.908 41.147 42.059 -0.007 0.000 0.901 41 L HN 0.353 nan 8.230 nan 0.000 0.433 42 A N -0.559 122.185 122.820 -0.127 0.000 1.851 42 A HA -0.259 4.060 4.320 -0.003 0.000 0.216 42 A C 2.153 179.570 177.584 -0.279 0.000 1.195 42 A CA 2.173 54.063 52.037 -0.245 0.000 0.622 42 A CB -1.311 17.466 19.000 -0.372 0.000 0.831 42 A HN 0.423 nan 8.150 nan 0.000 0.444 43 F N 0.312 120.080 119.950 -0.304 0.000 2.043 43 F HA -0.190 4.335 4.527 -0.003 0.000 0.297 43 F C 2.742 178.422 175.800 -0.201 0.000 1.118 43 F CA 1.660 59.454 58.000 -0.344 0.000 1.202 43 F CB -1.106 37.460 39.000 -0.725 0.000 0.965 43 F HN 0.282 nan 8.300 nan 0.000 0.482 44 G N -0.202 108.614 108.800 0.026 0.000 2.469 44 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.219 44 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.219 44 G C 1.727 176.676 174.900 0.082 0.000 1.150 44 G CA 1.074 46.213 45.100 0.066 0.000 0.763 44 G HN 0.361 nan 8.290 nan 0.000 0.561 45 L N 1.204 122.450 121.223 0.038 0.000 2.217 45 L HA -0.048 4.291 4.340 -0.003 0.000 0.211 45 L C 3.324 180.259 176.870 0.109 0.000 1.107 45 L CA 1.512 56.393 54.840 0.069 0.000 0.783 45 L CB -0.783 41.295 42.059 0.031 0.000 0.919 45 L HN 0.446 nan 8.230 nan 0.000 0.442 46 T N -3.181 111.387 114.554 0.023 0.000 2.746 46 T HA -0.130 4.219 4.350 -0.003 0.000 0.267 46 T C 1.804 176.655 174.700 0.252 0.000 1.039 46 T CA 1.199 63.343 62.100 0.074 0.000 1.142 46 T CB -0.672 68.103 68.868 -0.156 0.000 0.866 46 T HN 0.084 nan 8.240 nan 0.000 0.444 47 V N 1.553 121.590 119.914 0.205 0.000 2.358 47 V HA 0.024 4.142 4.120 -0.003 0.000 0.246 47 V C 2.601 178.847 176.094 0.253 0.000 1.047 47 V CA 1.558 64.028 62.300 0.283 0.000 1.035 47 V CB -0.734 31.278 31.823 0.315 0.000 0.658 47 V HN 0.482 nan 8.190 nan 0.000 0.452 48 L N 0.541 121.882 121.223 0.197 0.000 2.056 48 L HA -0.163 4.176 4.340 -0.003 0.000 0.207 48 L C 2.695 179.700 176.870 0.226 0.000 1.078 48 L CA 2.329 57.262 54.840 0.155 0.000 0.749 48 L CB -0.485 41.672 42.059 0.164 0.000 0.901 48 L HN 0.599 nan 8.230 nan 0.000 0.433 49 T N -3.392 111.325 114.554 0.272 0.000 2.904 49 T HA -0.124 4.225 4.350 -0.003 0.000 0.267 49 T C 1.811 176.618 174.700 0.179 0.000 1.059 49 T CA 0.868 63.134 62.100 0.277 0.000 1.137 49 T CB -0.195 68.855 68.868 0.303 0.000 0.879 49 T HN 0.153 nan 8.240 nan 0.000 0.467 50 M N 1.280 120.962 119.600 0.135 0.000 2.388 50 M HA 0.414 4.892 4.480 -0.003 0.000 0.265 50 M C 2.701 179.146 176.300 0.242 0.000 1.088 50 M CA 0.774 56.081 55.300 0.011 0.000 1.134 50 M CB -1.328 31.077 32.600 -0.325 0.000 1.384 50 M HN 0.496 nan 8.290 nan 0.000 0.447 51 A N -0.859 122.140 122.820 0.298 0.000 2.015 51 A HA -0.106 4.212 4.320 -0.003 0.000 0.219 51 A C 1.836 179.463 177.584 0.071 0.000 1.163 51 A CA 1.172 53.331 52.037 0.202 0.000 0.646 51 A CB -0.645 18.384 19.000 0.048 0.000 0.806 51 A HN 0.334 nan 8.150 nan 0.000 0.448 52 F N -0.488 119.530 119.950 0.113 0.000 2.317 52 F HA 0.197 4.723 4.527 -0.002 0.000 0.293 52 F C 2.615 178.455 175.800 0.067 0.000 1.085 52 F CA 0.304 58.354 58.000 0.083 0.000 1.390 52 F CB -0.458 38.579 39.000 0.062 0.000 1.077 52 F HN 0.243 nan 8.300 nan 0.000 0.517 53 A N -0.342 122.605 122.820 0.211 0.000 1.898 53 A HA 0.026 4.344 4.320 -0.003 0.000 0.214 53 A C 1.507 179.045 177.584 -0.075 0.000 1.183 53 A CA 1.841 53.916 52.037 0.064 0.000 0.622 53 A CB -0.763 18.211 19.000 -0.044 0.000 0.824 53 A HN 0.223 nan 8.150 nan 0.000 0.444 54 V N -3.850 116.023 119.914 -0.069 0.000 3.017 54 V HA 0.544 4.662 4.120 -0.003 0.000 0.354 54 V C 1.171 177.191 176.094 -0.124 0.000 1.389 54 V CA 0.403 62.604 62.300 -0.164 0.000 1.163 54 V CB -0.218 31.613 31.823 0.014 0.000 1.178 54 V HN 0.283 nan 8.190 nan 0.000 0.547 55 G N 1.509 110.242 108.800 -0.112 0.000 2.453 55 G HA2 -0.107 3.852 3.960 -0.003 0.000 0.215 55 G HA3 -0.107 3.852 3.960 -0.003 0.000 0.215 55 G C 1.027 175.897 174.900 -0.050 0.000 1.147 55 G CA 0.897 45.969 45.100 -0.045 0.000 0.802 55 G HN 0.953 nan 8.290 nan 0.000 0.535 56 H N -0.622 118.485 119.070 0.061 0.000 2.682 56 H HA 0.482 5.037 4.556 -0.002 0.000 0.293 56 H C 1.206 176.554 175.328 0.033 0.000 1.080 56 H CA -0.102 55.973 56.048 0.045 0.000 1.189 56 H CB -0.273 29.518 29.762 0.048 0.000 1.311 56 H HN 0.397 nan 8.280 nan 0.000 0.599 57 I N -1.124 119.410 120.570 -0.061 0.000 3.814 57 I HA -0.005 4.163 4.170 -0.003 0.000 0.264 57 I C 1.508 177.621 176.117 -0.007 0.000 1.145 57 I CA 0.736 62.022 61.300 -0.022 0.000 1.375 57 I CB 0.245 38.189 38.000 -0.093 0.000 1.638 57 I HN 0.371 nan 8.210 nan 0.000 0.432 58 S N -0.148 115.524 115.700 -0.046 0.000 2.526 58 S HA 0.390 4.859 4.470 -0.003 0.000 0.220 58 S C 1.457 176.037 174.600 -0.033 0.000 1.017 58 S CA 0.538 58.718 58.200 -0.034 0.000 0.930 58 S CB 1.327 64.387 63.200 -0.232 0.000 0.856 58 S HN 0.614 nan 8.310 nan 0.000 0.497 59 G N 0.943 109.711 108.800 -0.053 0.000 2.195 59 G HA2 0.137 4.096 3.960 -0.003 0.000 0.224 59 G HA3 0.137 4.096 3.960 -0.003 0.000 0.224 59 G C 0.897 175.749 174.900 -0.079 0.000 0.990 59 G CA -0.020 45.076 45.100 -0.006 0.000 0.639 59 G HN 1.824 nan 8.290 nan 0.000 0.514 60 G N -0.432 108.169 108.800 -0.332 0.000 2.392 60 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.290 60 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.290 60 G C 0.481 174.921 174.900 -0.768 0.000 1.032 60 G CA 1.285 45.913 45.100 -0.787 0.000 1.269 60 G HN 0.980 nan 8.290 nan 0.000 0.511 61 H N -0.098 118.346 119.070 -1.044 0.000 2.316 61 H HA 0.165 4.719 4.556 -0.003 0.000 0.314 61 H C 1.833 176.935 175.328 -0.376 0.000 1.057 61 H CA 0.212 55.937 56.048 -0.539 0.000 1.402 61 H CB 0.201 29.784 29.762 -0.298 0.000 1.443 61 H HN 0.660 nan 8.280 nan 0.000 0.559 62 F N 0.408 120.456 119.950 0.164 0.000 3.079 62 F HA -0.265 4.260 4.527 -0.003 0.000 0.285 62 F C 0.144 176.019 175.800 0.125 0.000 0.819 62 F CA 0.266 58.342 58.000 0.126 0.000 1.067 62 F CB -1.386 37.704 39.000 0.150 0.000 1.263 62 F HN 0.268 nan 8.300 nan 0.000 0.458 63 N N -0.696 118.129 118.700 0.208 0.000 2.503 63 N HA 0.281 5.019 4.740 -0.003 0.000 0.287 63 N C -2.206 173.343 175.510 0.066 0.000 1.096 63 N CA -1.966 51.162 53.050 0.130 0.000 0.936 63 N CB 2.086 40.668 38.487 0.159 0.000 1.570 63 N HN -0.389 nan 8.380 nan 0.000 0.504 64 P HA -0.020 nan 4.420 nan 0.000 0.218 64 P C 0.850 178.156 177.300 0.010 0.000 1.149 64 P CA 1.285 64.410 63.100 0.042 0.000 0.817 64 P CB 0.351 32.059 31.700 0.013 0.000 0.785 65 A N -0.895 121.912 122.820 -0.022 0.000 2.015 65 A HA -0.099 4.220 4.320 -0.003 0.000 0.219 65 A C 2.205 179.772 177.584 -0.028 0.000 1.163 65 A CA 1.389 53.422 52.037 -0.005 0.000 0.646 65 A CB -1.474 17.526 19.000 0.000 0.000 0.806 65 A HN 0.040 nan 8.150 nan 0.000 0.448 66 V N -0.858 119.009 119.914 -0.078 0.000 2.407 66 V HA -0.148 3.971 4.120 -0.003 0.000 0.245 66 V C 2.677 178.519 176.094 -0.420 0.000 1.041 66 V CA 2.249 64.393 62.300 -0.260 0.000 1.040 66 V CB -1.009 30.631 31.823 -0.305 0.000 0.671 66 V HN 0.554 nan 8.190 nan 0.000 0.455 67 T N 0.649 115.025 114.554 -0.297 0.000 2.614 67 T HA -0.136 4.212 4.350 -0.003 0.000 0.263 67 T C 1.791 176.394 174.700 -0.162 0.000 1.055 67 T CA 1.891 63.811 62.100 -0.300 0.000 1.162 67 T CB -0.330 68.521 68.868 -0.027 0.000 0.863 67 T HN 0.310 nan 8.240 nan 0.000 0.414 68 I N 1.118 121.682 120.570 -0.010 0.000 2.700 68 I HA -0.087 4.082 4.170 -0.003 0.000 0.261 68 I C 2.515 178.757 176.117 0.209 0.000 1.219 68 I CA 0.832 62.199 61.300 0.112 0.000 1.463 68 I CB -0.378 37.664 38.000 0.069 0.000 1.092 68 I HN 0.315 nan 8.210 nan 0.000 0.452 69 G N 0.335 109.181 108.800 0.078 0.000 2.492 69 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.214 69 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.214 69 G C 1.474 176.469 174.900 0.159 0.000 1.147 69 G CA -0.075 45.087 45.100 0.104 0.000 0.809 69 G HN 0.137 nan 8.290 nan 0.000 0.533 70 L N -0.531 120.703 121.223 0.017 0.000 2.395 70 L HA 0.151 4.490 4.340 -0.003 0.000 0.218 70 L C 2.131 179.181 176.870 0.299 0.000 1.130 70 L CA 0.761 55.638 54.840 0.061 0.000 0.826 70 L CB -0.771 41.207 42.059 -0.136 0.000 0.941 70 L HN 0.546 nan 8.230 nan 0.000 0.451 71 W N 0.830 122.227 121.300 0.162 0.000 2.441 71 W HA -0.075 4.584 4.660 -0.002 0.000 0.302 71 W C 2.455 179.053 176.519 0.132 0.000 1.191 71 W CA 1.725 59.188 57.345 0.196 0.000 1.327 71 W CB -0.044 29.532 29.460 0.194 0.000 1.128 71 W HN 0.080 nan 8.180 nan 0.000 0.522 72 A N 0.772 123.705 122.820 0.189 0.000 1.902 72 A HA -0.054 4.265 4.320 -0.003 0.000 0.217 72 A C 2.156 179.642 177.584 -0.163 0.000 1.181 72 A CA 1.830 53.806 52.037 -0.102 0.000 0.623 72 A CB -1.724 17.387 19.000 0.184 0.000 0.818 72 A HN 0.448 nan 8.150 nan 0.000 0.443 73 G N -1.319 107.473 108.800 -0.014 0.000 2.776 73 G HA2 0.336 4.295 3.960 -0.003 0.000 0.209 73 G HA3 0.336 4.295 3.960 -0.003 0.000 0.209 73 G C 1.063 175.911 174.900 -0.088 0.000 1.145 73 G CA 0.616 45.635 45.100 -0.135 0.000 0.791 73 G HN 1.711 nan 8.290 nan 0.000 0.530 74 G N -1.670 107.059 108.800 -0.119 0.000 2.417 74 G HA2 0.214 4.173 3.960 -0.003 0.000 0.291 74 G HA3 0.214 4.173 3.960 -0.003 0.000 0.291 74 G C 0.445 175.351 174.900 0.011 0.000 1.094 74 G CA 0.785 45.806 45.100 -0.131 0.000 1.146 74 G HN 1.380 nan 8.290 nan 0.000 0.519 75 R N -1.212 119.350 120.500 0.102 0.000 2.532 75 R HA 0.637 4.975 4.340 -0.003 0.000 0.312 75 R C 0.046 176.482 176.300 0.227 0.000 0.923 75 R CA 0.935 57.130 56.100 0.158 0.000 1.115 75 R CB 0.273 30.701 30.300 0.214 0.000 1.703 75 R HN 1.276 nan 8.270 nan 0.000 0.498 76 F N 1.671 121.668 119.950 0.078 0.000 2.579 76 F HA 0.662 5.187 4.527 -0.003 0.000 0.325 76 F C -2.826 173.080 175.800 0.178 0.000 1.162 76 F CA -2.681 55.386 58.000 0.113 0.000 0.946 76 F CB 2.616 41.715 39.000 0.164 0.000 1.211 76 F HN -0.080 nan 8.300 nan 0.000 0.447 77 P HA 0.117 nan 4.420 nan 0.000 0.269 77 P C -0.915 176.410 177.300 0.041 0.000 1.211 77 P CA 0.071 63.085 63.100 -0.143 0.000 0.781 77 P CB 0.591 32.105 31.700 -0.310 0.000 0.877 78 A N 2.164 125.087 122.820 0.173 0.000 2.257 78 A HA 0.414 4.733 4.320 -0.003 0.000 0.289 78 A C 0.810 178.395 177.584 0.002 0.000 1.095 78 A CA -0.097 52.014 52.037 0.124 0.000 0.836 78 A CB 0.080 19.196 19.000 0.194 0.000 1.111 78 A HN 0.577 nan 8.150 nan 0.000 0.497 79 K N -0.764 119.622 120.400 -0.023 0.000 3.517 79 K HA -0.222 4.097 4.320 -0.003 0.000 0.320 79 K C 0.998 177.600 176.600 0.002 0.000 0.769 79 K CA 2.501 58.781 56.287 -0.012 0.000 1.397 79 K CB -1.439 31.057 32.500 -0.006 0.000 1.376 79 K HN 0.902 nan 8.250 nan 0.000 0.456 80 E N 1.006 121.181 120.200 -0.041 0.000 2.274 80 E HA -0.041 4.307 4.350 -0.003 0.000 0.194 80 E C 1.892 178.532 176.600 0.066 0.000 0.996 80 E CA 1.123 57.478 56.400 -0.074 0.000 0.840 80 E CB -0.009 29.478 29.700 -0.355 0.000 0.772 80 E HN 0.169 nan 8.360 nan 0.000 0.491 81 V N 1.120 121.142 119.914 0.179 0.000 2.255 81 V HA -0.278 3.841 4.120 -0.003 0.000 0.247 81 V C 2.386 178.580 176.094 0.166 0.000 1.051 81 V CA 1.577 64.017 62.300 0.232 0.000 1.018 81 V CB -0.508 31.376 31.823 0.101 0.000 0.641 81 V HN 0.144 nan 8.190 nan 0.000 0.445 82 V N 0.900 120.876 119.914 0.103 0.000 2.392 82 V HA -0.235 3.883 4.120 -0.003 0.000 0.249 82 V C 2.610 178.796 176.094 0.153 0.000 1.059 82 V CA 2.223 64.585 62.300 0.103 0.000 1.051 82 V CB -1.502 30.355 31.823 0.056 0.000 0.658 82 V HN 0.639 nan 8.190 nan 0.000 0.455 83 G N -1.792 107.116 108.800 0.181 0.000 2.418 83 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.217 83 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.217 83 G C 1.507 176.605 174.900 0.330 0.000 1.158 83 G CA 0.912 46.149 45.100 0.229 0.000 0.771 83 G HN 0.543 nan 8.290 nan 0.000 0.545 84 Y N 0.143 120.510 120.300 0.112 0.000 2.133 84 Y HA -0.125 4.423 4.550 -0.003 0.000 0.287 84 Y C 3.117 179.072 175.900 0.092 0.000 1.134 84 Y CA 0.501 58.651 58.100 0.083 0.000 1.133 84 Y CB -0.149 38.341 38.460 0.051 0.000 0.987 84 Y HN 0.021 nan 8.280 nan 0.000 0.502 85 V N 0.637 120.721 119.914 0.284 0.000 2.380 85 V HA -0.356 3.763 4.120 -0.003 0.000 0.251 85 V C 1.980 178.203 176.094 0.215 0.000 1.063 85 V CA 1.867 64.306 62.300 0.232 0.000 1.055 85 V CB -0.643 31.317 31.823 0.229 0.000 0.657 85 V HN 0.420 nan 8.190 nan 0.000 0.455 86 I N 0.243 120.921 120.570 0.179 0.000 2.286 86 I HA -0.143 4.026 4.170 -0.003 0.000 0.245 86 I C 2.642 178.833 176.117 0.122 0.000 1.104 86 I CA 1.281 62.667 61.300 0.144 0.000 1.397 86 I CB -0.578 37.488 38.000 0.110 0.000 1.072 86 I HN 0.277 nan 8.210 nan 0.000 0.417 87 A N 0.266 123.146 122.820 0.100 0.000 1.972 87 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 87 A C 2.230 179.859 177.584 0.076 0.000 1.169 87 A CA 1.454 53.520 52.037 0.048 0.000 0.635 87 A CB -0.479 18.512 19.000 -0.016 0.000 0.810 87 A HN 0.458 nan 8.150 nan 0.000 0.446 88 Q N -0.701 119.169 119.800 0.117 0.000 2.083 88 Q HA -0.071 4.267 4.340 -0.003 0.000 0.198 88 Q C 2.093 178.197 176.000 0.172 0.000 0.969 88 Q CA 1.538 57.433 55.803 0.154 0.000 0.838 88 Q CB -0.256 28.581 28.738 0.165 0.000 0.900 88 Q HN 0.469 nan 8.270 nan 0.000 0.436 89 V N 0.162 120.190 119.914 0.190 0.000 2.427 89 V HA -0.213 3.905 4.120 -0.003 0.000 0.248 89 V C 2.162 178.367 176.094 0.184 0.000 1.051 89 V CA 1.264 63.691 62.300 0.213 0.000 1.048 89 V CB -0.372 31.609 31.823 0.263 0.000 0.666 89 V HN 0.185 nan 8.190 nan 0.000 0.456 90 V N 1.002 121.008 119.914 0.153 0.000 2.237 90 V HA -0.182 3.937 4.120 -0.003 0.000 0.245 90 V C 2.711 178.910 176.094 0.174 0.000 1.046 90 V CA 2.286 64.668 62.300 0.138 0.000 1.007 90 V CB -1.561 30.315 31.823 0.088 0.000 0.638 90 V HN 0.585 nan 8.190 nan 0.000 0.445 91 G N 0.006 108.909 108.800 0.171 0.000 2.469 91 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.219 91 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.219 91 G C 1.606 176.700 174.900 0.324 0.000 1.150 91 G CA 1.136 46.396 45.100 0.267 0.000 0.763 91 G HN 0.611 nan 8.290 nan 0.000 0.561 92 G N 0.889 109.828 108.800 0.232 0.000 2.421 92 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.216 92 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.216 92 G C 1.781 176.799 174.900 0.197 0.000 1.171 92 G CA 0.758 45.968 45.100 0.184 0.000 0.775 92 G HN 0.437 nan 8.290 nan 0.000 0.543 93 I N 0.395 121.104 120.570 0.232 0.000 2.226 93 I HA -0.167 4.002 4.170 -0.003 0.000 0.245 93 I C 2.793 179.097 176.117 0.312 0.000 1.100 93 I CA 0.462 61.931 61.300 0.282 0.000 1.374 93 I CB -0.190 37.950 38.000 0.234 0.000 1.057 93 I HN 0.034 nan 8.210 nan 0.000 0.413 94 V N 1.094 121.189 119.914 0.301 0.000 2.255 94 V HA -0.339 3.780 4.120 -0.003 0.000 0.247 94 V C 2.757 179.051 176.094 0.333 0.000 1.051 94 V CA 2.136 64.642 62.300 0.344 0.000 1.018 94 V CB -1.133 30.930 31.823 0.400 0.000 0.641 94 V HN 0.512 nan 8.190 nan 0.000 0.445 95 A N 0.043 122.993 122.820 0.217 0.000 1.917 95 A HA -0.214 4.105 4.320 -0.003 0.000 0.219 95 A C 2.409 180.011 177.584 0.029 0.000 1.182 95 A CA 2.463 54.357 52.037 -0.238 0.000 0.633 95 A CB -0.914 17.662 19.000 -0.707 0.000 0.819 95 A HN 0.638 nan 8.150 nan 0.000 0.448 96 A N -0.463 122.407 122.820 0.084 0.000 1.972 96 A HA 0.176 4.495 4.320 -0.003 0.000 0.219 96 A C 2.454 179.938 177.584 -0.166 0.000 1.169 96 A CA 2.029 54.115 52.037 0.081 0.000 0.635 96 A CB -0.858 18.323 19.000 0.301 0.000 0.810 96 A HN 1.045 nan 8.150 nan 0.000 0.446 97 A N -0.238 122.547 122.820 -0.058 0.000 1.873 97 A HA 0.023 4.341 4.320 -0.003 0.000 0.215 97 A C 2.137 179.723 177.584 0.003 0.000 1.186 97 A CA 1.356 53.303 52.037 -0.150 0.000 0.616 97 A CB -0.566 18.587 19.000 0.254 0.000 0.823 97 A HN 0.448 nan 8.150 nan 0.000 0.442 98 L N -0.752 120.555 121.223 0.141 0.000 2.083 98 L HA -0.137 4.201 4.340 -0.003 0.000 0.209 98 L C 2.597 179.584 176.870 0.194 0.000 1.083 98 L CA 0.869 55.833 54.840 0.207 0.000 0.752 98 L CB -0.417 41.816 42.059 0.289 0.000 0.899 98 L HN 0.426 nan 8.230 nan 0.000 0.433 99 L N -1.230 120.082 121.223 0.148 0.000 2.017 99 L HA -0.297 4.042 4.340 -0.003 0.000 0.208 99 L C 2.638 179.518 176.870 0.017 0.000 1.073 99 L CA 1.505 56.336 54.840 -0.015 0.000 0.745 99 L CB -0.358 41.630 42.059 -0.117 0.000 0.894 99 L HN 0.218 nan 8.230 nan 0.000 0.432 100 Y N -0.224 120.039 120.300 -0.061 0.000 2.207 100 Y HA -0.314 4.235 4.550 -0.002 0.000 0.287 100 Y C 2.250 178.057 175.900 -0.155 0.000 1.156 100 Y CA 1.771 59.767 58.100 -0.174 0.000 1.182 100 Y CB -0.063 38.032 38.460 -0.609 0.000 0.979 100 Y HN 0.170 nan 8.280 nan 0.000 0.521 101 L N 0.327 121.582 121.223 0.053 0.000 2.027 101 L HA -0.167 4.172 4.340 -0.003 0.000 0.206 101 L C 2.146 178.961 176.870 -0.092 0.000 1.074 101 L CA 1.768 56.627 54.840 0.031 0.000 0.745 101 L CB -0.840 41.279 42.059 0.100 0.000 0.898 101 L HN 0.338 nan 8.230 nan 0.000 0.433 102 I N -0.292 120.222 120.570 -0.094 0.000 2.179 102 I HA -0.268 3.901 4.170 -0.003 0.000 0.242 102 I C 2.504 178.451 176.117 -0.284 0.000 1.088 102 I CA 1.214 62.434 61.300 -0.133 0.000 1.357 102 I CB -0.655 37.285 38.000 -0.099 0.000 1.051 102 I HN 0.344 nan 8.210 nan 0.000 0.409 103 A N -0.238 122.287 122.820 -0.491 0.000 2.067 103 A HA -0.133 4.186 4.320 -0.003 0.000 0.219 103 A C 2.358 179.355 177.584 -0.979 0.000 1.158 103 A CA 1.624 53.147 52.037 -0.857 0.000 0.661 103 A CB -0.495 17.690 19.000 -1.358 0.000 0.801 103 A HN 0.376 nan 8.150 nan 0.000 0.452 104 S N -0.509 114.786 115.700 -0.674 0.000 2.522 104 S HA 0.045 4.514 4.470 -0.003 0.000 0.227 104 S C 1.712 176.242 174.600 -0.117 0.000 0.986 104 S CA 0.586 58.628 58.200 -0.264 0.000 0.929 104 S CB -0.133 62.973 63.200 -0.157 0.000 0.769 104 S HN 0.737 nan 8.310 nan 0.000 0.529 105 G N 1.070 109.783 108.800 -0.146 0.000 2.956 105 G HA2 0.030 3.989 3.960 -0.003 0.000 0.207 105 G HA3 0.030 3.989 3.960 -0.003 0.000 0.207 105 G C 0.241 175.110 174.900 -0.051 0.000 1.162 105 G CA -0.034 45.023 45.100 -0.071 0.000 0.796 105 G HN 0.325 nan 8.290 nan 0.000 0.527 106 K N 1.015 121.381 120.400 -0.057 0.000 2.463 106 K HA 0.332 4.650 4.320 -0.003 0.000 0.255 106 K C -0.461 176.161 176.600 0.037 0.000 0.942 106 K CA -0.534 55.745 56.287 -0.014 0.000 0.814 106 K CB 1.128 33.612 32.500 -0.028 0.000 1.122 106 K HN -0.037 nan 8.250 nan 0.000 0.425 107 T N 2.106 116.680 114.554 0.032 0.000 2.923 107 T HA 0.090 4.438 4.350 -0.003 0.000 0.304 107 T C 1.120 175.853 174.700 0.056 0.000 1.044 107 T CA 1.714 63.838 62.100 0.040 0.000 1.141 107 T CB 0.425 69.306 68.868 0.022 0.000 1.023 107 T HN 0.942 nan 8.240 nan 0.000 0.533 108 G N 2.688 111.523 108.800 0.059 0.000 2.176 108 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.253 108 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.253 108 G C 0.122 175.073 174.900 0.085 0.000 0.979 108 G CA -0.092 45.039 45.100 0.052 0.000 0.641 108 G HN 0.806 nan 8.290 nan 0.000 0.530 109 F N 1.651 121.576 119.950 -0.041 0.000 2.572 109 F HA 0.481 5.006 4.527 -0.003 0.000 0.370 109 F C 0.139 175.905 175.800 -0.056 0.000 1.103 109 F CA 0.445 58.410 58.000 -0.058 0.000 1.286 109 F CB 0.804 39.735 39.000 -0.115 0.000 1.105 109 F HN 0.040 nan 8.300 nan 0.000 0.583 110 D N 4.974 124.886 120.400 -0.813 0.000 2.337 110 D HA 0.254 4.892 4.640 -0.003 0.000 0.238 110 D C 0.359 176.264 176.300 -0.658 0.000 1.331 110 D CA 0.046 53.633 54.000 -0.690 0.000 0.967 110 D CB 1.239 41.886 40.800 -0.255 0.000 1.382 110 D HN 0.635 nan 8.370 nan 0.000 0.549 111 A N 2.514 124.772 122.820 -0.936 0.000 2.024 111 A HA 0.072 4.391 4.320 -0.003 0.000 0.220 111 A C 2.028 179.543 177.584 -0.114 0.000 1.164 111 A CA 1.944 53.755 52.037 -0.378 0.000 0.643 111 A CB -0.160 18.604 19.000 -0.393 0.000 0.806 111 A HN 0.549 nan 8.150 nan 0.000 0.451 112 A N -0.224 122.514 122.820 -0.137 0.000 1.843 112 A HA 0.296 4.615 4.320 -0.003 0.000 0.213 112 A C 2.506 180.112 177.584 0.036 0.000 1.202 112 A CA 1.704 53.708 52.037 -0.055 0.000 0.607 112 A CB -1.073 17.894 19.000 -0.055 0.000 0.847 112 A HN 1.003 nan 8.150 nan 0.000 0.445 113 A N 0.197 123.026 122.820 0.015 0.000 1.930 113 A HA -0.054 4.265 4.320 -0.003 0.000 0.217 113 A C 2.459 180.115 177.584 0.119 0.000 1.175 113 A CA 2.255 54.335 52.037 0.071 0.000 0.627 113 A CB -0.813 18.201 19.000 0.023 0.000 0.815 113 A HN 0.981 nan 8.150 nan 0.000 0.443 114 S N -2.300 113.461 115.700 0.100 0.000 2.461 114 S HA 0.337 4.805 4.470 -0.003 0.000 0.228 114 S C 1.625 176.370 174.600 0.241 0.000 1.005 114 S CA 1.286 59.581 58.200 0.158 0.000 0.942 114 S CB -0.113 63.187 63.200 0.167 0.000 0.776 114 S HN 1.864 nan 8.310 nan 0.000 0.514 115 G N 0.804 109.770 108.800 0.276 0.000 2.284 115 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.230 115 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.230 115 G C 0.406 175.491 174.900 0.308 0.000 1.021 115 G CA -0.190 45.124 45.100 0.357 0.000 0.619 115 G HN 1.173 nan 8.290 nan 0.000 0.510 116 F N -0.080 119.946 119.950 0.126 0.000 3.039 116 F HA -0.016 4.510 4.527 -0.003 0.000 0.287 116 F C 1.518 177.377 175.800 0.098 0.000 0.956 116 F CA 1.655 59.737 58.000 0.137 0.000 0.971 116 F CB -1.058 38.035 39.000 0.156 0.000 0.943 116 F HN 2.245 nan 8.300 nan 0.000 0.766 117 A N 0.459 123.305 122.820 0.043 0.000 2.799 117 A HA -0.240 4.079 4.320 -0.003 0.000 0.287 117 A C 0.823 178.402 177.584 -0.009 0.000 1.484 117 A CA 1.266 53.293 52.037 -0.016 0.000 0.813 117 A CB -1.916 17.005 19.000 -0.132 0.000 1.009 117 A HN 0.833 nan 8.150 nan 0.000 0.545 118 S N 0.974 116.710 115.700 0.061 0.000 2.584 118 S HA 0.412 4.881 4.470 -0.003 0.000 0.273 118 S C 0.559 175.176 174.600 0.028 0.000 1.311 118 S CA -0.662 57.536 58.200 -0.002 0.000 1.034 118 S CB 0.468 63.571 63.200 -0.161 0.000 0.939 118 S HN 0.594 nan 8.310 nan 0.000 0.513 119 N N 1.148 119.719 118.700 -0.215 0.000 2.530 119 N HA 0.601 5.340 4.740 -0.003 0.000 0.277 119 N C 0.155 175.534 175.510 -0.217 0.000 1.168 119 N CA -0.086 52.663 53.050 -0.501 0.000 0.979 119 N CB 1.505 39.198 38.487 -1.323 0.000 1.141 119 N HN 0.779 nan 8.380 nan 0.000 0.459 120 G N 0.160 108.960 108.800 0.000 0.000 2.523 120 G HA2 0.472 4.430 3.960 -0.003 0.000 0.291 120 G HA3 0.472 4.430 3.960 -0.003 0.000 0.291 120 G C -2.024 173.001 174.900 0.208 0.000 1.450 120 G CA -0.698 44.566 45.100 0.273 0.000 0.790 120 G HN 0.502 nan 8.290 nan 0.000 0.496 121 Y N -1.391 118.963 120.300 0.090 0.000 2.665 121 Y HA 0.847 5.396 4.550 -0.003 0.000 0.336 121 Y C 1.138 176.969 175.900 -0.115 0.000 1.085 121 Y CA -0.592 57.469 58.100 -0.065 0.000 1.096 121 Y CB 0.872 39.157 38.460 -0.291 0.000 1.301 121 Y HN 2.121 nan 8.280 nan 0.000 0.493 122 G N 0.838 109.734 108.800 0.159 0.000 2.596 122 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.304 122 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.304 122 G C 0.771 175.565 174.900 -0.178 0.000 1.189 122 G CA 0.849 45.959 45.100 0.016 0.000 0.986 122 G HN 0.876 nan 8.290 nan 0.000 0.548 123 E N 0.668 120.652 120.200 -0.360 0.000 2.409 123 E HA -0.044 4.305 4.350 -0.003 0.000 0.198 123 E C 1.374 177.523 176.600 -0.752 0.000 1.024 123 E CA 0.910 56.992 56.400 -0.530 0.000 0.861 123 E CB -0.092 29.244 29.700 -0.606 0.000 0.788 123 E HN 0.589 nan 8.360 nan 0.000 0.521 124 H N -1.120 117.683 119.070 -0.445 0.000 2.528 124 H HA 0.185 4.740 4.556 -0.003 0.000 0.282 124 H C 0.115 175.197 175.328 -0.410 0.000 1.097 124 H CA -0.050 55.560 56.048 -0.730 0.000 1.121 124 H CB 0.399 29.346 29.762 -1.358 0.000 1.590 124 H HN -0.076 nan 8.280 nan 0.000 0.553 125 S N 1.819 117.433 115.700 -0.142 0.000 2.499 125 S HA 0.200 4.668 4.470 -0.003 0.000 0.279 125 S C -1.536 173.070 174.600 0.010 0.000 1.219 125 S CA -1.324 56.874 58.200 -0.003 0.000 1.062 125 S CB 1.821 65.078 63.200 0.094 0.000 0.978 125 S HN -0.093 nan 8.310 nan 0.000 0.489 126 P HA -0.016 nan 4.420 nan 0.000 0.215 126 P C 1.161 178.529 177.300 0.113 0.000 1.157 126 P CA 1.433 64.581 63.100 0.081 0.000 0.874 126 P CB -0.088 31.655 31.700 0.072 0.000 0.790 127 G N -2.189 106.721 108.800 0.183 0.000 3.233 127 G HA2 0.314 4.273 3.960 -0.003 0.000 0.227 127 G HA3 0.314 4.273 3.960 -0.003 0.000 0.227 127 G C 0.803 175.691 174.900 -0.020 0.000 1.175 127 G CA 0.221 45.426 45.100 0.174 0.000 0.781 127 G HN 0.440 nan 8.290 nan 0.000 0.542 128 G N -0.491 108.313 108.800 0.006 0.000 2.295 128 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.287 128 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.287 128 G C -0.041 174.778 174.900 -0.136 0.000 1.055 128 G CA -0.069 44.980 45.100 -0.086 0.000 0.922 128 G HN 0.422 nan 8.290 nan 0.000 0.503 129 Y N 0.908 121.197 120.300 -0.018 0.000 2.301 129 Y HA 0.502 5.050 4.550 -0.003 0.000 0.325 129 Y C 1.447 177.347 175.900 -0.001 0.000 1.203 129 Y CA 0.004 58.100 58.100 -0.006 0.000 1.255 129 Y CB 1.179 39.640 38.460 0.003 0.000 1.232 129 Y HN 0.472 nan 8.280 nan 0.000 0.501 130 S N 2.768 118.554 115.700 0.143 0.000 2.580 130 S HA -0.051 4.418 4.470 -0.003 0.000 0.266 130 S C 1.266 175.897 174.600 0.052 0.000 1.354 130 S CA -0.576 57.670 58.200 0.076 0.000 1.008 130 S CB 0.467 63.696 63.200 0.049 0.000 0.898 130 S HN 0.983 nan 8.310 nan 0.000 0.555 131 M N 0.799 120.378 119.600 -0.035 0.000 2.202 131 M HA -0.085 4.393 4.480 -0.003 0.000 0.262 131 M C 1.714 177.926 176.300 -0.147 0.000 1.063 131 M CA 1.437 56.566 55.300 -0.285 0.000 1.097 131 M CB -0.439 31.900 32.600 -0.436 0.000 1.382 131 M HN 0.805 nan 8.290 nan 0.000 0.413 132 L N -0.017 121.184 121.223 -0.036 0.000 1.976 132 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 132 L C 2.248 179.135 176.870 0.029 0.000 1.071 132 L CA 2.237 57.083 54.840 0.009 0.000 0.746 132 L CB -1.046 41.025 42.059 0.021 0.000 0.890 132 L HN 0.277 nan 8.230 nan 0.000 0.432 133 S N 0.125 115.856 115.700 0.051 0.000 2.372 133 S HA -0.273 4.195 4.470 -0.003 0.000 0.227 133 S C 2.095 176.706 174.600 0.018 0.000 1.044 133 S CA 1.413 59.645 58.200 0.052 0.000 1.050 133 S CB -0.895 62.395 63.200 0.150 0.000 0.901 133 S HN 0.704 nan 8.310 nan 0.000 0.447 134 A N 1.308 124.151 122.820 0.037 0.000 1.902 134 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 134 A C 2.159 179.849 177.584 0.178 0.000 1.181 134 A CA 1.629 53.715 52.037 0.081 0.000 0.623 134 A CB -0.732 18.271 19.000 0.006 0.000 0.818 134 A HN 0.436 nan 8.150 nan 0.000 0.443 135 L N 0.042 121.387 121.223 0.203 0.000 1.994 135 L HA -0.117 4.222 4.340 -0.003 0.000 0.208 135 L C 2.342 179.221 176.870 0.016 0.000 1.071 135 L CA 2.218 57.136 54.840 0.130 0.000 0.745 135 L CB -0.705 41.403 42.059 0.082 0.000 0.892 135 L HN 0.147 nan 8.230 nan 0.000 0.431 136 V N -1.033 118.890 119.914 0.014 0.000 2.237 136 V HA -0.281 3.837 4.120 -0.003 0.000 0.245 136 V C 2.561 178.643 176.094 -0.020 0.000 1.046 136 V CA 1.818 64.114 62.300 -0.007 0.000 1.007 136 V CB -0.849 30.972 31.823 -0.004 0.000 0.638 136 V HN 0.422 nan 8.190 nan 0.000 0.445 137 V N -0.315 119.581 119.914 -0.030 0.000 2.343 137 V HA -0.223 3.895 4.120 -0.003 0.000 0.247 137 V C 2.699 178.765 176.094 -0.046 0.000 1.051 137 V CA 2.116 64.384 62.300 -0.054 0.000 1.036 137 V CB -0.400 31.363 31.823 -0.100 0.000 0.654 137 V HN 0.587 nan 8.190 nan 0.000 0.451 138 E N -0.525 119.666 120.200 -0.015 0.000 2.110 138 E HA -0.210 4.139 4.350 -0.003 0.000 0.193 138 E C 2.062 178.636 176.600 -0.042 0.000 0.988 138 E CA 1.412 57.805 56.400 -0.012 0.000 0.804 138 E CB -0.301 29.435 29.700 0.061 0.000 0.745 138 E HN 0.481 nan 8.360 nan 0.000 0.458 139 L N 0.297 121.490 121.223 -0.050 0.000 1.988 139 L HA -0.141 4.198 4.340 -0.003 0.000 0.207 139 L C 2.459 179.317 176.870 -0.020 0.000 1.071 139 L CA 1.160 55.971 54.840 -0.047 0.000 0.744 139 L CB -0.681 41.346 42.059 -0.053 0.000 0.893 139 L HN -0.090 nan 8.230 nan 0.000 0.433 140 V N -0.299 119.604 119.914 -0.018 0.000 2.255 140 V HA -0.344 3.775 4.120 -0.003 0.000 0.247 140 V C 2.515 178.610 176.094 0.002 0.000 1.051 140 V CA 2.098 64.395 62.300 -0.005 0.000 1.018 140 V CB -0.572 31.244 31.823 -0.012 0.000 0.641 140 V HN 0.392 nan 8.190 nan 0.000 0.445 141 L N -0.405 120.806 121.223 -0.019 0.000 2.083 141 L HA -0.170 4.169 4.340 -0.003 0.000 0.209 141 L C 2.684 179.565 176.870 0.019 0.000 1.083 141 L CA 1.870 56.696 54.840 -0.024 0.000 0.752 141 L CB -0.654 41.351 42.059 -0.090 0.000 0.899 141 L HN 0.386 nan 8.230 nan 0.000 0.433 142 S N -0.441 115.268 115.700 0.014 0.000 2.368 142 S HA -0.113 4.356 4.470 -0.003 0.000 0.224 142 S C 2.114 176.779 174.600 0.109 0.000 1.029 142 S CA 1.147 59.388 58.200 0.068 0.000 0.988 142 S CB 0.016 63.228 63.200 0.020 0.000 0.838 142 S HN 0.444 nan 8.310 nan 0.000 0.462 143 A N 0.866 123.724 122.820 0.064 0.000 1.877 143 A HA 0.123 4.442 4.320 -0.003 0.000 0.216 143 A C 2.323 179.956 177.584 0.082 0.000 1.186 143 A CA 1.788 53.863 52.037 0.064 0.000 0.620 143 A CB -1.586 17.438 19.000 0.040 0.000 0.822 143 A HN 0.600 nan 8.150 nan 0.000 0.443 144 G N -1.285 107.567 108.800 0.085 0.000 2.418 144 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.217 144 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.217 144 G C 1.417 176.403 174.900 0.143 0.000 1.158 144 G CA 1.119 46.275 45.100 0.094 0.000 0.771 144 G HN 0.402 nan 8.290 nan 0.000 0.545 145 F N 1.267 121.207 119.950 -0.018 0.000 2.043 145 F HA -0.026 4.499 4.527 -0.003 0.000 0.297 145 F C 2.439 178.214 175.800 -0.041 0.000 1.121 145 F CA 1.213 59.195 58.000 -0.030 0.000 1.199 145 F CB -0.667 38.309 39.000 -0.040 0.000 0.968 145 F HN 0.061 nan 8.300 nan 0.000 0.478 146 L N -0.491 120.679 121.223 -0.088 0.000 2.201 146 L HA -0.192 4.146 4.340 -0.003 0.000 0.212 146 L C 2.499 179.326 176.870 -0.071 0.000 1.105 146 L CA 0.747 55.466 54.840 -0.202 0.000 0.775 146 L CB -0.464 41.566 42.059 -0.050 0.000 0.913 146 L HN 0.293 nan 8.230 nan 0.000 0.440 147 L N -1.131 120.096 121.223 0.006 0.000 2.056 147 L HA -0.192 4.147 4.340 -0.003 0.000 0.207 147 L C 2.342 179.166 176.870 -0.077 0.000 1.078 147 L CA 1.019 55.876 54.840 0.030 0.000 0.749 147 L CB 0.014 42.118 42.059 0.076 0.000 0.901 147 L HN -0.014 nan 8.230 nan 0.000 0.433 148 V N 0.211 120.077 119.914 -0.080 0.000 2.358 148 V HA -0.292 3.826 4.120 -0.003 0.000 0.246 148 V C 2.374 178.343 176.094 -0.208 0.000 1.047 148 V CA 1.850 64.092 62.300 -0.096 0.000 1.035 148 V CB -0.291 31.524 31.823 -0.013 0.000 0.658 148 V HN 0.372 nan 8.190 nan 0.000 0.452 149 I N -0.774 119.590 120.570 -0.343 0.000 2.127 149 I HA -0.274 3.894 4.170 -0.003 0.000 0.241 149 I C 2.616 178.489 176.117 -0.407 0.000 1.075 149 I CA 1.653 62.694 61.300 -0.431 0.000 1.334 149 I CB -0.649 36.968 38.000 -0.638 0.000 1.040 149 I HN 0.394 nan 8.210 nan 0.000 0.405 150 H N 0.491 119.303 119.070 -0.430 0.000 2.290 150 H HA -0.130 4.424 4.556 -0.003 0.000 0.298 150 H C 2.329 177.181 175.328 -0.793 0.000 1.087 150 H CA 1.896 57.584 56.048 -0.599 0.000 1.291 150 H CB -0.672 28.628 29.762 -0.770 0.000 1.369 150 H HN 0.383 nan 8.280 nan 0.000 0.492 151 G N 0.112 108.461 108.800 -0.753 0.000 2.432 151 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.219 151 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.219 151 G C 1.893 176.736 174.900 -0.095 0.000 1.135 151 G CA 0.924 45.795 45.100 -0.382 0.000 0.767 151 G HN 0.502 nan 8.290 nan 0.000 0.550 152 A N -0.173 122.578 122.820 -0.116 0.000 2.067 152 A HA 0.167 4.485 4.320 -0.003 0.000 0.217 152 A C 2.306 179.876 177.584 -0.024 0.000 1.156 152 A CA 1.954 53.967 52.037 -0.040 0.000 0.683 152 A CB -0.221 18.747 19.000 -0.054 0.000 0.808 152 A HN 0.242 nan 8.150 nan 0.000 0.455 153 T N -0.186 114.326 114.554 -0.070 0.000 3.065 153 T HA 0.076 4.425 4.350 -0.003 0.000 0.252 153 T C 0.423 175.148 174.700 0.042 0.000 1.099 153 T CA 0.157 62.239 62.100 -0.031 0.000 1.063 153 T CB -0.295 68.522 68.868 -0.084 0.000 0.948 153 T HN 0.566 nan 8.240 nan 0.000 0.506 154 D N 2.401 122.847 120.400 0.077 0.000 2.419 154 D HA -0.002 4.636 4.640 -0.003 0.000 0.236 154 D C 0.815 177.235 176.300 0.199 0.000 1.165 154 D CA 0.175 54.301 54.000 0.210 0.000 0.882 154 D CB 0.641 41.634 40.800 0.322 0.000 1.201 154 D HN 0.288 nan 8.370 nan 0.000 0.443 155 K N 2.313 122.844 120.400 0.219 0.000 3.173 155 K HA 0.171 4.489 4.320 -0.003 0.000 0.255 155 K C -0.474 175.954 176.600 -0.288 0.000 1.235 155 K CA -0.129 56.144 56.287 -0.023 0.000 1.250 155 K CB -0.086 32.333 32.500 -0.135 0.000 1.382 155 K HN 0.321 nan 8.250 nan 0.000 0.421 156 F N -0.428 119.564 119.950 0.069 0.000 2.901 156 F HA 0.360 4.885 4.527 -0.003 0.000 0.329 156 F C 0.807 176.641 175.800 0.055 0.000 1.185 156 F CA -0.281 57.754 58.000 0.059 0.000 1.114 156 F CB 1.592 40.626 39.000 0.057 0.000 1.199 156 F HN 0.387 nan 8.300 nan 0.000 0.513 157 A N -1.414 121.507 122.820 0.169 0.000 2.373 157 A HA 0.259 4.577 4.320 -0.003 0.000 0.190 157 A C -1.226 176.431 177.584 0.121 0.000 1.544 157 A CA 0.117 52.228 52.037 0.124 0.000 1.699 157 A CB -1.111 17.956 19.000 0.111 0.000 1.614 157 A HN 0.132 nan 8.150 nan 0.000 0.667 158 P HA 0.152 nan 4.420 nan 0.000 0.207 158 P C 0.717 178.236 177.300 0.365 0.000 0.926 158 P CA 2.514 65.759 63.100 0.241 0.000 0.982 158 P CB -0.166 31.641 31.700 0.178 0.000 0.686 159 A N -2.228 120.726 122.820 0.224 0.000 2.620 159 A HA 0.251 4.570 4.320 -0.003 0.000 0.289 159 A C 1.088 178.743 177.584 0.119 0.000 1.424 159 A CA 1.229 53.363 52.037 0.162 0.000 0.727 159 A CB -1.984 17.112 19.000 0.161 0.000 1.116 159 A HN 1.119 nan 8.150 nan 0.000 0.404 160 G N -2.254 106.592 108.800 0.076 0.000 2.194 160 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.236 160 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.236 160 G C 0.487 175.354 174.900 -0.055 0.000 0.987 160 G CA 0.689 45.790 45.100 0.002 0.000 0.635 160 G HN 1.408 nan 8.290 nan 0.000 0.520 161 F N 1.217 121.230 119.950 0.105 0.000 2.746 161 F HA 0.511 5.036 4.527 -0.003 0.000 0.297 161 F C 2.650 178.449 175.800 -0.002 0.000 1.113 161 F CA 1.120 59.173 58.000 0.089 0.000 1.367 161 F CB -0.023 39.024 39.000 0.078 0.000 1.111 161 F HN 0.278 nan 8.300 nan 0.000 0.590 162 A N 1.161 124.042 122.820 0.101 0.000 1.917 162 A HA -0.183 4.136 4.320 -0.003 0.000 0.219 162 A C -0.207 177.314 177.584 -0.106 0.000 1.182 162 A CA 1.855 53.889 52.037 -0.005 0.000 0.633 162 A CB -1.909 17.070 19.000 -0.035 0.000 0.819 162 A HN 0.205 nan 8.150 nan 0.000 0.448 163 P HA -0.134 nan 4.420 nan 0.000 0.216 163 P C 1.314 178.487 177.300 -0.213 0.000 1.150 163 P CA 1.011 63.819 63.100 -0.488 0.000 0.837 163 P CB -0.090 30.681 31.700 -1.549 0.000 0.786 164 I N -0.966 119.561 120.570 -0.072 0.000 2.233 164 I HA -0.183 3.986 4.170 -0.003 0.000 0.243 164 I C 2.329 178.507 176.117 0.102 0.000 1.093 164 I CA 1.297 62.661 61.300 0.107 0.000 1.380 164 I CB -0.789 37.356 38.000 0.242 0.000 1.067 164 I HN -0.103 nan 8.210 nan 0.000 0.413 165 A N 1.033 123.908 122.820 0.092 0.000 1.933 165 A HA -0.140 4.179 4.320 -0.003 0.000 0.218 165 A C 2.271 179.902 177.584 0.079 0.000 1.175 165 A CA 1.476 53.560 52.037 0.079 0.000 0.628 165 A CB -0.731 18.304 19.000 0.059 0.000 0.814 165 A HN 0.380 nan 8.150 nan 0.000 0.444 166 I N -0.634 119.967 120.570 0.053 0.000 2.233 166 I HA -0.102 4.067 4.170 -0.003 0.000 0.243 166 I C 2.722 178.969 176.117 0.216 0.000 1.093 166 I CA 0.964 62.322 61.300 0.098 0.000 1.380 166 I CB -0.662 37.335 38.000 -0.006 0.000 1.067 166 I HN 0.367 nan 8.210 nan 0.000 0.413 167 G N 1.403 110.292 108.800 0.148 0.000 2.421 167 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.216 167 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.216 167 G C 1.699 176.687 174.900 0.147 0.000 1.171 167 G CA 0.553 45.750 45.100 0.161 0.000 0.775 167 G HN 0.257 nan 8.290 nan 0.000 0.543 168 L N 0.629 121.929 121.223 0.129 0.000 2.141 168 L HA 0.013 4.351 4.340 -0.003 0.000 0.209 168 L C 3.361 180.299 176.870 0.114 0.000 1.094 168 L CA 0.767 55.673 54.840 0.110 0.000 0.763 168 L CB -0.440 41.678 42.059 0.100 0.000 0.908 168 L HN 0.307 nan 8.230 nan 0.000 0.437 169 A N 0.283 123.195 122.820 0.154 0.000 1.933 169 A HA -0.212 4.107 4.320 -0.003 0.000 0.218 169 A C 2.223 179.876 177.584 0.115 0.000 1.175 169 A CA 1.535 53.678 52.037 0.178 0.000 0.628 169 A CB -0.558 18.619 19.000 0.295 0.000 0.814 169 A HN 0.320 nan 8.150 nan 0.000 0.444 170 L N -0.507 120.779 121.223 0.105 0.000 2.093 170 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 170 L C 2.445 179.363 176.870 0.081 0.000 1.085 170 L CA 2.525 57.321 54.840 -0.073 0.000 0.755 170 L CB -0.905 41.123 42.059 -0.051 0.000 0.904 170 L HN 0.350 nan 8.230 nan 0.000 0.435 171 T N -0.142 114.460 114.554 0.081 0.000 2.674 171 T HA -0.206 4.143 4.350 -0.003 0.000 0.265 171 T C 1.802 176.556 174.700 0.090 0.000 1.039 171 T CA 1.796 63.942 62.100 0.076 0.000 1.150 171 T CB -0.436 68.469 68.868 0.061 0.000 0.864 171 T HN 0.354 nan 8.240 nan 0.000 0.427 172 L N 1.199 122.461 121.223 0.065 0.000 2.043 172 L HA -0.038 4.300 4.340 -0.003 0.000 0.212 172 L C 2.141 179.018 176.870 0.012 0.000 1.075 172 L CA 1.631 56.496 54.840 0.043 0.000 0.752 172 L CB -0.734 41.351 42.059 0.043 0.000 0.891 172 L HN 0.298 nan 8.230 nan 0.000 0.432 173 I N -0.882 119.675 120.570 -0.022 0.000 2.335 173 I HA -0.326 3.843 4.170 -0.003 0.000 0.251 173 I C 2.130 178.125 176.117 -0.202 0.000 1.129 173 I CA 1.379 62.599 61.300 -0.133 0.000 1.402 173 I CB -0.421 37.425 38.000 -0.256 0.000 1.069 173 I HN 0.419 nan 8.210 nan 0.000 0.424 174 H N -0.038 118.935 119.070 -0.161 0.000 2.470 174 H HA 0.049 4.603 4.556 -0.003 0.000 0.289 174 H C 2.078 177.338 175.328 -0.114 0.000 1.033 174 H CA 0.806 56.751 56.048 -0.172 0.000 1.331 174 H CB -0.011 29.664 29.762 -0.146 0.000 1.414 174 H HN 0.217 nan 8.280 nan 0.000 0.545 175 L N -0.275 120.979 121.223 0.052 0.000 2.275 175 L HA -0.081 4.258 4.340 -0.003 0.000 0.215 175 L C 1.474 178.345 176.870 0.002 0.000 1.119 175 L CA 0.918 55.786 54.840 0.047 0.000 0.790 175 L CB -0.146 41.946 42.059 0.054 0.000 0.919 175 L HN 0.309 nan 8.230 nan 0.000 0.443 176 I N -1.250 119.291 120.570 -0.048 0.000 2.512 176 I HA -0.116 4.053 4.170 -0.003 0.000 0.247 176 I C 2.384 178.420 176.117 -0.135 0.000 1.094 176 I CA 1.039 62.294 61.300 -0.074 0.000 1.427 176 I CB -0.146 37.807 38.000 -0.079 0.000 1.149 176 I HN 0.149 nan 8.210 nan 0.000 0.438 177 S N 0.455 116.038 115.700 -0.194 0.000 2.575 177 S HA 0.196 4.664 4.470 -0.003 0.000 0.215 177 S C 1.819 176.248 174.600 -0.285 0.000 0.966 177 S CA -0.087 57.965 58.200 -0.245 0.000 0.911 177 S CB -0.493 62.554 63.200 -0.254 0.000 0.780 177 S HN 0.308 nan 8.310 nan 0.000 0.514 178 I N 2.315 122.691 120.570 -0.324 0.000 2.208 178 I HA -0.065 4.103 4.170 -0.003 0.000 0.245 178 I C -0.911 174.965 176.117 -0.401 0.000 1.097 178 I CA 0.977 62.010 61.300 -0.446 0.000 1.363 178 I CB -1.072 36.510 38.000 -0.698 0.000 1.051 178 I HN 0.248 nan 8.210 nan 0.000 0.413 179 P HA -0.105 nan 4.420 nan 0.000 0.222 179 P C 1.635 178.926 177.300 -0.015 0.000 1.147 179 P CA 1.049 64.114 63.100 -0.059 0.000 0.790 179 P CB 0.102 31.855 31.700 0.090 0.000 0.780 180 V N -0.825 118.969 119.914 -0.199 0.000 2.326 180 V HA -0.080 4.039 4.120 -0.003 0.000 0.238 180 V C 2.115 178.191 176.094 -0.030 0.000 1.038 180 V CA 2.471 64.632 62.300 -0.231 0.000 1.032 180 V CB -1.526 30.049 31.823 -0.414 0.000 0.675 180 V HN 0.209 nan 8.190 nan 0.000 0.467 181 T N -4.531 109.991 114.554 -0.054 0.000 3.043 181 T HA 0.230 4.578 4.350 -0.003 0.000 0.272 181 T C 0.823 175.456 174.700 -0.113 0.000 0.990 181 T CA 0.499 62.616 62.100 0.027 0.000 0.897 181 T CB -0.020 68.963 68.868 0.191 0.000 1.111 181 T HN 0.317 nan 8.240 nan 0.000 0.529 182 N N 0.488 119.081 118.700 -0.179 0.000 2.965 182 N HA -0.170 4.569 4.740 -0.003 0.000 0.232 182 N C -0.662 174.660 175.510 -0.313 0.000 0.913 182 N CA 1.356 54.264 53.050 -0.236 0.000 0.981 182 N CB -2.007 36.389 38.487 -0.150 0.000 1.077 182 N HN 0.730 nan 8.380 nan 0.000 0.589 183 T N -1.674 112.675 114.554 -0.341 0.000 0.600 183 T HA -0.139 4.209 4.350 -0.003 0.000 0.767 183 T C 0.573 174.979 174.700 -0.491 0.000 0.991 183 T CA 1.113 62.919 62.100 -0.490 0.000 4.044 183 T CB -1.147 67.197 68.868 -0.874 0.000 2.284 183 T HN 0.514 nan 8.240 nan 0.000 0.395 184 S N 2.076 117.559 115.700 -0.362 0.000 3.226 184 S HA 0.377 4.846 4.470 -0.003 0.000 0.195 184 S C 1.931 176.373 174.600 -0.263 0.000 0.793 184 S CA 1.413 59.433 58.200 -0.301 0.000 0.816 184 S CB -0.138 62.963 63.200 -0.165 0.000 0.847 184 S HN 2.303 nan 8.310 nan 0.000 0.630 185 V N 1.173 120.992 119.914 -0.158 0.000 2.888 185 V HA -0.154 3.965 4.120 -0.003 0.000 0.152 185 V C -0.494 175.528 176.094 -0.120 0.000 0.471 185 V CA 1.604 63.817 62.300 -0.144 0.000 1.184 185 V CB -2.900 28.778 31.823 -0.242 0.000 1.371 185 V HN 0.706 nan 8.190 nan 0.000 1.055 186 N N -0.452 118.164 118.700 -0.141 0.000 2.793 186 N HA 0.385 5.123 4.740 -0.003 0.000 0.251 186 N C -1.667 173.699 175.510 -0.240 0.000 1.308 186 N CA -0.986 51.983 53.050 -0.135 0.000 0.781 186 N CB 2.058 40.501 38.487 -0.072 0.000 1.439 186 N HN 0.094 nan 8.380 nan 0.000 0.562 187 P HA -0.141 nan 4.420 nan 0.000 0.216 187 P C 1.111 178.032 177.300 -0.632 0.000 1.154 187 P CA 1.850 64.385 63.100 -0.940 0.000 0.865 187 P CB 0.350 31.014 31.700 -1.726 0.000 0.789 188 A N -0.227 122.394 122.820 -0.331 0.000 1.933 188 A HA -0.232 4.087 4.320 -0.003 0.000 0.218 188 A C 2.411 180.006 177.584 0.017 0.000 1.175 188 A CA 1.526 53.537 52.037 -0.043 0.000 0.628 188 A CB -1.061 17.972 19.000 0.055 0.000 0.814 188 A HN 0.026 nan 8.150 nan 0.000 0.444 189 R N 0.016 120.502 120.500 -0.023 0.000 2.090 189 R HA -0.037 4.301 4.340 -0.003 0.000 0.228 189 R C 1.970 178.258 176.300 -0.019 0.000 1.110 189 R CA 1.752 57.858 56.100 0.010 0.000 0.973 189 R CB -0.480 29.824 30.300 0.007 0.000 0.869 189 R HN 0.467 nan 8.270 nan 0.000 0.440 190 S N 0.035 115.685 115.700 -0.083 0.000 2.383 190 S HA -0.059 4.410 4.470 -0.003 0.000 0.227 190 S C 1.792 176.423 174.600 0.052 0.000 1.026 190 S CA 1.680 59.835 58.200 -0.075 0.000 0.981 190 S CB -0.088 63.051 63.200 -0.101 0.000 0.818 190 S HN 0.445 nan 8.310 nan 0.000 0.472 191 T N 2.404 117.035 114.554 0.129 0.000 2.770 191 T HA 0.056 4.404 4.350 -0.003 0.000 0.263 191 T C 2.225 177.043 174.700 0.197 0.000 1.039 191 T CA 1.070 63.318 62.100 0.246 0.000 1.142 191 T CB -0.508 68.604 68.868 0.406 0.000 0.868 191 T HN 0.434 nan 8.240 nan 0.000 0.435 192 A N 0.717 123.650 122.820 0.187 0.000 1.917 192 A HA -0.086 4.232 4.320 -0.003 0.000 0.219 192 A C 2.532 180.301 177.584 0.309 0.000 1.182 192 A CA 1.566 53.741 52.037 0.230 0.000 0.633 192 A CB -1.040 18.071 19.000 0.185 0.000 0.819 192 A HN 0.357 nan 8.150 nan 0.000 0.448 193 V N -1.020 119.030 119.914 0.226 0.000 2.878 193 V HA 0.056 4.175 4.120 -0.003 0.000 0.250 193 V C 2.759 179.018 176.094 0.275 0.000 1.075 193 V CA 1.386 63.864 62.300 0.295 0.000 1.096 193 V CB -0.212 31.651 31.823 0.068 0.000 0.724 193 V HN 0.597 nan 8.190 nan 0.000 0.467 194 A N -0.171 122.717 122.820 0.113 0.000 1.969 194 A HA -0.117 4.201 4.320 -0.003 0.000 0.218 194 A C 2.065 179.635 177.584 -0.023 0.000 1.169 194 A CA 1.566 53.596 52.037 -0.012 0.000 0.635 194 A CB -0.449 18.549 19.000 -0.004 0.000 0.810 194 A HN 0.523 nan 8.150 nan 0.000 0.445 195 I N -1.842 118.741 120.570 0.021 0.000 2.226 195 I HA -0.244 3.925 4.170 -0.003 0.000 0.245 195 I C 1.966 177.908 176.117 -0.290 0.000 1.100 195 I CA 1.391 62.606 61.300 -0.141 0.000 1.374 195 I CB -0.262 37.620 38.000 -0.198 0.000 1.057 195 I HN 0.326 nan 8.210 nan 0.000 0.413 196 F N -0.132 119.782 119.950 -0.060 0.000 2.615 196 F HA -0.078 4.449 4.527 -0.001 0.000 0.297 196 F C 2.544 178.212 175.800 -0.220 0.000 1.124 196 F CA 0.685 58.554 58.000 -0.219 0.000 1.451 196 F CB -0.230 38.590 39.000 -0.301 0.000 1.103 196 F HN 0.076 nan 8.300 nan 0.000 0.569 197 Q N 0.657 120.459 119.800 0.004 0.000 2.245 197 Q HA 0.008 4.347 4.340 -0.003 0.000 0.201 197 Q C 2.023 177.901 176.000 -0.203 0.000 0.955 197 Q CA 1.044 56.776 55.803 -0.120 0.000 0.870 197 Q CB -0.342 28.243 28.738 -0.254 0.000 0.945 197 Q HN 0.452 nan 8.270 nan 0.000 0.461 198 G N 0.060 108.742 108.800 -0.196 0.000 2.256 198 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.279 198 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.279 198 G C 0.530 175.328 174.900 -0.169 0.000 0.998 198 G CA 1.139 46.131 45.100 -0.180 0.000 0.720 198 G HN 0.660 nan 8.290 nan 0.000 0.521 199 G N -0.641 108.006 108.800 -0.255 0.000 3.306 199 G HA2 0.445 4.404 3.960 -0.003 0.000 0.202 199 G HA3 0.445 4.404 3.960 -0.003 0.000 0.202 199 G C 1.297 176.068 174.900 -0.215 0.000 1.673 199 G CA 0.422 45.405 45.100 -0.195 0.000 0.776 199 G HN 0.603 nan 8.290 nan 0.000 0.740 200 W N 1.122 122.343 121.300 -0.131 0.000 2.350 200 W HA 0.076 4.734 4.660 -0.003 0.000 0.289 200 W C 1.970 178.385 176.519 -0.174 0.000 1.215 200 W CA 1.399 58.610 57.345 -0.223 0.000 1.236 200 W CB -1.124 27.936 29.460 -0.667 0.000 1.130 200 W HN 0.347 nan 8.180 nan 0.000 0.541 201 A N 1.677 123.893 122.820 -1.006 0.000 1.908 201 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 201 A C 2.080 179.564 177.584 -0.168 0.000 1.181 201 A CA 1.886 53.477 52.037 -0.742 0.000 0.627 201 A CB -0.967 17.456 19.000 -0.961 0.000 0.818 201 A HN 0.231 nan 8.150 nan 0.000 0.445 202 L N 0.026 121.161 121.223 -0.146 0.000 2.465 202 L HA -0.038 4.300 4.340 -0.003 0.000 0.224 202 L C 2.020 178.967 176.870 0.129 0.000 1.145 202 L CA 1.483 56.328 54.840 0.009 0.000 0.834 202 L CB -0.627 41.412 42.059 -0.034 0.000 0.944 202 L HN 0.505 nan 8.230 nan 0.000 0.451 203 E N -1.455 118.838 120.200 0.155 0.000 2.250 203 E HA -0.075 4.274 4.350 -0.003 0.000 0.192 203 E C 1.363 178.229 176.600 0.444 0.000 0.986 203 E CA 0.383 56.945 56.400 0.271 0.000 0.849 203 E CB 0.130 29.971 29.700 0.235 0.000 0.797 203 E HN 0.602 nan 8.360 nan 0.000 0.482 204 Q N 0.306 120.309 119.800 0.339 0.000 2.247 204 Q HA 0.189 4.527 4.340 -0.003 0.000 0.211 204 Q C 2.010 178.129 176.000 0.200 0.000 0.861 204 Q CA -0.207 55.746 55.803 0.250 0.000 0.949 204 Q CB 0.537 29.332 28.738 0.095 0.000 1.115 204 Q HN 0.223 nan 8.270 nan 0.000 0.507 205 L N 1.636 123.064 121.223 0.341 0.000 2.051 205 L HA -0.219 4.120 4.340 -0.003 0.000 0.214 205 L C 2.404 179.556 176.870 0.470 0.000 1.076 205 L CA 1.732 56.828 54.840 0.427 0.000 0.758 205 L CB -0.408 41.878 42.059 0.378 0.000 0.890 205 L HN 0.601 nan 8.230 nan 0.000 0.433 206 W N -0.772 120.772 121.300 0.407 0.000 2.321 206 W HA -0.326 4.333 4.660 -0.001 0.000 0.306 206 W C 2.156 178.884 176.519 0.347 0.000 1.217 206 W CA 0.855 58.402 57.345 0.337 0.000 1.257 206 W CB -1.794 27.789 29.460 0.205 0.000 1.145 206 W HN 0.168 nan 8.180 nan 0.000 0.509 207 F N 1.453 120.674 119.950 -1.215 0.000 2.126 207 F HA -0.127 4.398 4.527 -0.003 0.000 0.299 207 F C 1.646 177.013 175.800 -0.721 0.000 1.096 207 F CA 1.657 58.866 58.000 -1.319 0.000 1.255 207 F CB -0.796 37.271 39.000 -1.554 0.000 0.997 207 F HN -0.279 nan 8.300 nan 0.000 0.479 208 F N -1.857 118.140 119.950 0.077 0.000 2.693 208 F HA 0.067 4.593 4.527 -0.003 0.000 0.303 208 F C 0.831 176.542 175.800 -0.149 0.000 1.143 208 F CA -0.060 57.937 58.000 -0.005 0.000 1.389 208 F CB -0.921 38.097 39.000 0.030 0.000 1.060 208 F HN 0.027 nan 8.300 nan 0.000 0.535 209 W N -2.054 119.265 121.300 0.030 0.000 3.127 209 W HA 0.132 4.792 4.660 -0.000 0.000 0.248 209 W C 2.261 178.772 176.519 -0.013 0.000 1.058 209 W CA 0.595 57.972 57.345 0.055 0.000 1.783 209 W CB -0.626 28.897 29.460 0.104 0.000 1.030 209 W HN -0.234 nan 8.180 nan 0.000 0.653 210 V N 0.237 120.255 119.914 0.172 0.000 2.244 210 V HA -0.225 3.893 4.120 -0.003 0.000 0.244 210 V C 1.687 177.719 176.094 -0.104 0.000 1.042 210 V CA 2.518 64.849 62.300 0.052 0.000 1.006 210 V CB -0.921 30.944 31.823 0.070 0.000 0.641 210 V HN -0.010 nan 8.190 nan 0.000 0.446 211 V N 0.843 120.557 119.914 -0.333 0.000 2.255 211 V HA -0.154 3.964 4.120 -0.003 0.000 0.247 211 V C 0.357 176.341 176.094 -0.184 0.000 1.051 211 V CA 2.890 64.974 62.300 -0.359 0.000 1.018 211 V CB -2.232 29.172 31.823 -0.698 0.000 0.641 211 V HN 0.496 nan 8.190 nan 0.000 0.445 212 P HA -0.149 nan 4.420 nan 0.000 0.215 212 P C 1.861 179.142 177.300 -0.032 0.000 1.153 212 P CA 1.653 64.710 63.100 -0.072 0.000 0.853 212 P CB -0.027 31.626 31.700 -0.078 0.000 0.788 213 I N -1.459 119.102 120.570 -0.015 0.000 2.202 213 I HA -0.193 3.975 4.170 -0.003 0.000 0.242 213 I C 2.218 178.358 176.117 0.040 0.000 1.091 213 I CA 1.241 62.562 61.300 0.034 0.000 1.368 213 I CB -0.667 37.386 38.000 0.089 0.000 1.058 213 I HN -0.186 nan 8.210 nan 0.000 0.410 214 V N 1.035 120.959 119.914 0.016 0.000 2.255 214 V HA -0.265 3.853 4.120 -0.003 0.000 0.247 214 V C 2.591 178.695 176.094 0.017 0.000 1.051 214 V CA 2.357 64.667 62.300 0.018 0.000 1.018 214 V CB -1.447 30.366 31.823 -0.015 0.000 0.641 214 V HN 0.587 nan 8.190 nan 0.000 0.445 215 G N -0.276 108.519 108.800 -0.007 0.000 2.442 215 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.219 215 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.219 215 G C 1.613 176.533 174.900 0.034 0.000 1.141 215 G CA 0.994 46.096 45.100 0.004 0.000 0.763 215 G HN 0.611 nan 8.290 nan 0.000 0.554 216 G N 0.892 109.717 108.800 0.042 0.000 2.422 216 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.218 216 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.218 216 G C 1.765 176.713 174.900 0.080 0.000 1.146 216 G CA 0.777 45.913 45.100 0.060 0.000 0.769 216 G HN 0.450 nan 8.290 nan 0.000 0.547 217 I N 0.509 121.132 120.570 0.089 0.000 2.252 217 I HA -0.095 4.073 4.170 -0.003 0.000 0.245 217 I C 2.622 178.786 176.117 0.079 0.000 1.102 217 I CA 0.618 61.987 61.300 0.115 0.000 1.385 217 I CB -0.153 37.929 38.000 0.137 0.000 1.064 217 I HN 0.138 nan 8.210 nan 0.000 0.414 218 I N 0.711 121.315 120.570 0.057 0.000 2.194 218 I HA -0.268 3.900 4.170 -0.003 0.000 0.246 218 I C 2.586 178.726 176.117 0.038 0.000 1.093 218 I CA 1.812 63.135 61.300 0.038 0.000 1.355 218 I CB -0.899 37.117 38.000 0.028 0.000 1.046 218 I HN 0.294 nan 8.210 nan 0.000 0.413 219 G N 0.085 108.917 108.800 0.053 0.000 2.443 219 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.219 219 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.219 219 G C 1.667 176.607 174.900 0.067 0.000 1.131 219 G CA 0.715 45.854 45.100 0.065 0.000 0.775 219 G HN 0.513 nan 8.290 nan 0.000 0.547 220 G N 0.723 109.564 108.800 0.067 0.000 2.421 220 G HA2 -0.040 3.919 3.960 -0.003 0.000 0.217 220 G HA3 -0.040 3.919 3.960 -0.003 0.000 0.217 220 G C 1.703 176.519 174.900 -0.140 0.000 1.143 220 G CA 0.404 45.492 45.100 -0.020 0.000 0.784 220 G HN 0.419 nan 8.290 nan 0.000 0.541 221 L N 0.017 121.209 121.223 -0.052 0.000 2.270 221 L HA 0.195 4.533 4.340 -0.003 0.000 0.210 221 L C 2.692 179.528 176.870 -0.057 0.000 1.104 221 L CA 0.156 54.958 54.840 -0.064 0.000 0.804 221 L CB -0.229 41.810 42.059 -0.033 0.000 0.937 221 L HN 0.153 nan 8.230 nan 0.000 0.450 222 I N -0.881 119.675 120.570 -0.024 0.000 2.226 222 I HA -0.342 3.826 4.170 -0.003 0.000 0.245 222 I C 2.515 178.620 176.117 -0.019 0.000 1.100 222 I CA 1.697 62.990 61.300 -0.012 0.000 1.374 222 I CB -0.236 37.777 38.000 0.021 0.000 1.057 222 I HN 0.214 nan 8.210 nan 0.000 0.413 223 Y N 1.265 121.484 120.300 -0.136 0.000 2.337 223 Y HA -0.124 4.424 4.550 -0.003 0.000 0.293 223 Y C 2.708 178.504 175.900 -0.173 0.000 1.123 223 Y CA 1.240 59.253 58.100 -0.146 0.000 1.201 223 Y CB -0.126 38.235 38.460 -0.165 0.000 1.011 223 Y HN -0.059 nan 8.280 nan 0.000 0.545 224 R N -0.222 120.209 120.500 -0.116 0.000 2.057 224 R HA -0.091 4.248 4.340 -0.003 0.000 0.229 224 R C 0.943 177.148 176.300 -0.157 0.000 1.136 224 R CA 1.789 57.803 56.100 -0.143 0.000 0.952 224 R CB -0.533 29.682 30.300 -0.141 0.000 0.848 224 R HN 0.368 nan 8.270 nan 0.000 0.430 225 T N -1.646 112.831 114.554 -0.128 0.000 3.218 225 T HA 0.376 4.724 4.350 -0.003 0.000 0.236 225 T C 0.764 175.397 174.700 -0.112 0.000 1.005 225 T CA -0.452 61.582 62.100 -0.111 0.000 1.055 225 T CB 0.364 69.183 68.868 -0.082 0.000 1.136 225 T HN 0.276 nan 8.240 nan 0.000 0.577 226 L N -0.719 120.411 121.223 -0.155 0.000 4.483 226 L HA 0.335 4.674 4.340 -0.003 0.000 0.473 226 L C -0.713 176.033 176.870 -0.207 0.000 0.848 226 L CA -0.024 54.730 54.840 -0.144 0.000 1.991 226 L CB 0.402 42.400 42.059 -0.102 0.000 2.326 226 L HN 0.327 nan 8.230 nan 0.000 0.589 227 L N 0.376 121.391 121.223 -0.346 0.000 2.370 227 L HA 0.543 4.881 4.340 -0.003 0.000 0.266 227 L C 0.079 176.580 176.870 -0.614 0.000 1.002 227 L CA -0.655 53.886 54.840 -0.498 0.000 0.818 227 L CB 1.789 43.444 42.059 -0.672 0.000 1.325 227 L HN -0.019 nan 8.230 nan 0.000 0.418 228 E N 1.681 121.611 120.200 -0.450 0.000 5.391 228 E HA -0.320 4.028 4.350 -0.003 0.000 0.186 228 E C 0.494 176.925 176.600 -0.281 0.000 1.508 228 E CA 1.432 57.613 56.400 -0.367 0.000 2.573 228 E CB -0.212 29.285 29.700 -0.339 0.000 2.040 228 E HN 0.795 nan 8.360 nan 0.000 0.432 229 K N -2.303 117.961 120.400 -0.228 0.000 9.450 229 K HA -0.417 3.901 4.320 -0.003 0.000 0.442 229 K C 1.541 178.067 176.600 -0.123 0.000 0.533 229 K CA 4.743 60.957 56.287 -0.122 0.000 1.573 229 K CB -1.579 30.874 32.500 -0.079 0.000 0.795 229 K HN 1.102 nan 8.250 nan 0.000 1.113 230 R N -0.997 119.435 120.500 -0.114 0.000 1.804 230 R HA -0.349 3.989 4.340 -0.003 0.000 0.082 230 R C 1.091 177.356 176.300 -0.059 0.000 0.945 230 R CA 4.335 60.379 56.100 -0.093 0.000 1.841 230 R CB -3.180 27.056 30.300 -0.108 0.000 0.352 230 R HN 1.303 nan 8.270 nan 0.000 0.703 231 D N 0.000 120.371 120.400 -0.049 0.000 6.856 231 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 231 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 231 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683