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 5cna_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 D N 1.222 121.626 120.400 0.006 0.000 2.313 2 D HA 0.544 5.184 4.640 0.000 0.000 0.247 2 D C -0.491 175.828 176.300 0.032 0.000 1.094 2 D CA 0.636 54.636 54.000 0.000 0.000 0.925 2 D CB 1.092 41.862 40.800 -0.049 0.000 1.188 2 D HN 0.371 nan 8.370 nan 0.000 0.430 3 T N 2.270 116.851 114.554 0.044 0.000 2.756 3 T HA 0.430 4.780 4.350 0.000 0.000 0.290 3 T C -0.003 174.743 174.700 0.077 0.000 0.985 3 T CA -0.586 61.560 62.100 0.077 0.000 0.955 3 T CB 0.490 69.409 68.868 0.084 0.000 0.930 3 T HN 0.108 nan 8.240 nan 0.000 0.451 4 I N 3.580 124.214 120.570 0.106 0.000 2.509 4 I HA 0.504 4.674 4.170 0.000 0.000 0.293 4 I C -0.421 175.797 176.117 0.169 0.000 1.020 4 I CA -0.967 60.388 61.300 0.091 0.000 1.088 4 I CB 2.043 39.996 38.000 -0.077 0.000 1.267 4 I HN 0.293 nan 8.210 nan 0.000 0.430 5 V N 5.034 125.038 119.914 0.150 0.000 2.444 5 V HA 0.830 4.950 4.120 0.000 0.000 0.294 5 V C -0.037 176.164 176.094 0.178 0.000 1.022 5 V CA -0.384 62.018 62.300 0.170 0.000 0.850 5 V CB 1.730 33.643 31.823 0.150 0.000 0.992 5 V HN 0.927 nan 8.190 nan 0.000 0.426 6 A N 4.399 127.348 122.820 0.216 0.000 2.556 6 A HA 0.919 5.240 4.320 0.000 0.000 0.294 6 A C -1.470 176.261 177.584 0.245 0.000 1.091 6 A CA -0.601 51.569 52.037 0.222 0.000 0.704 6 A CB 2.294 21.409 19.000 0.191 0.000 1.300 6 A HN 0.588 nan 8.150 nan 0.000 0.406 7 V N 2.272 122.355 119.914 0.281 0.000 2.378 7 V HA 0.400 4.520 4.120 0.000 0.000 0.288 7 V C -0.251 175.957 176.094 0.190 0.000 1.016 7 V CA -0.327 62.120 62.300 0.246 0.000 0.840 7 V CB 1.251 33.258 31.823 0.308 0.000 0.994 7 V HN 0.998 nan 8.190 nan 0.000 0.431 8 E N 5.506 125.782 120.200 0.127 0.000 2.191 8 E HA 0.674 5.024 4.350 0.000 0.000 0.274 8 E C -1.460 175.123 176.600 -0.028 0.000 0.948 8 E CA -0.975 55.469 56.400 0.074 0.000 0.802 8 E CB 2.024 31.789 29.700 0.108 0.000 1.137 8 E HN 0.349 nan 8.360 nan 0.000 0.397 9 L N 3.075 124.236 121.223 -0.103 0.000 2.335 9 L HA 0.253 4.593 4.340 0.000 0.000 0.268 9 L C -0.777 176.098 176.870 0.008 0.000 1.037 9 L CA -0.357 54.301 54.840 -0.304 0.000 0.895 9 L CB 0.834 42.549 42.059 -0.572 0.000 1.266 9 L HN 0.610 nan 8.230 nan 0.000 0.439 10 D N 0.694 121.097 120.400 0.006 0.000 2.347 10 D HA 0.171 4.811 4.640 0.000 0.000 0.235 10 D C 1.213 177.541 176.300 0.046 0.000 1.149 10 D CA 0.003 53.978 54.000 -0.042 0.000 0.850 10 D CB 1.406 42.015 40.800 -0.319 0.000 1.061 10 D HN 0.571 nan 8.370 nan 0.000 0.487 11 T N 1.069 115.725 114.554 0.169 0.000 3.067 11 T HA 0.020 4.370 4.350 0.000 0.000 0.257 11 T C 0.607 175.396 174.700 0.149 0.000 1.105 11 T CA 0.213 62.397 62.100 0.140 0.000 1.104 11 T CB -0.118 68.837 68.868 0.145 0.000 0.925 11 T HN 0.348 nan 8.240 nan 0.000 0.498 12 Y N 2.614 122.946 120.300 0.053 0.000 2.350 12 Y HA 0.514 5.065 4.550 0.000 0.000 0.338 12 Y C -3.052 172.912 175.900 0.107 0.000 0.961 12 Y CA -3.095 55.048 58.100 0.071 0.000 1.100 12 Y CB 2.074 40.584 38.460 0.083 0.000 1.179 12 Y HN -0.068 nan 8.280 nan 0.000 0.454 13 P HA 0.231 nan 4.420 nan 0.000 0.280 13 P C -1.415 175.775 177.300 -0.183 0.000 1.300 13 P CA -0.070 62.919 63.100 -0.185 0.000 0.785 13 P CB 0.296 31.868 31.700 -0.212 0.000 0.874 14 N N 1.207 119.935 118.700 0.046 0.000 3.105 14 N HA 0.062 4.802 4.740 0.000 0.000 0.256 14 N C 1.196 176.718 175.510 0.019 0.000 1.174 14 N CA -0.215 52.897 53.050 0.102 0.000 1.030 14 N CB 0.146 38.737 38.487 0.173 0.000 1.305 14 N HN 0.331 nan 8.380 nan 0.000 0.509 15 T N -2.294 112.241 114.554 -0.030 0.000 2.897 15 T HA -0.251 4.099 4.350 0.000 0.000 0.271 15 T C 1.196 175.878 174.700 -0.030 0.000 1.084 15 T CA 1.581 63.647 62.100 -0.056 0.000 1.123 15 T CB -0.316 68.512 68.868 -0.066 0.000 0.865 15 T HN 0.480 nan 8.240 nan 0.000 0.496 16 D N 2.590 122.989 120.400 -0.002 0.000 2.178 16 D HA -0.069 4.571 4.640 0.000 0.000 0.202 16 D C 1.666 177.964 176.300 -0.004 0.000 0.974 16 D CA 0.832 54.834 54.000 0.003 0.000 0.841 16 D CB -0.690 40.123 40.800 0.022 0.000 0.953 16 D HN 0.744 nan 8.370 nan 0.000 0.478 17 I N -4.082 116.488 120.570 0.000 0.000 3.805 17 I HA 0.592 4.763 4.170 0.000 0.000 0.337 17 I C 1.110 177.207 176.117 -0.033 0.000 1.539 17 I CA -0.356 60.937 61.300 -0.012 0.000 1.176 17 I CB 0.143 38.144 38.000 0.002 0.000 1.248 17 I HN 0.109 nan 8.210 nan 0.000 0.437 18 G N 0.670 109.442 108.800 -0.045 0.000 2.148 18 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 18 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 18 G C -0.223 174.611 174.900 -0.111 0.000 0.981 18 G CA 0.168 45.224 45.100 -0.073 0.000 0.670 18 G HN 0.531 nan 8.290 nan 0.000 0.528 19 D N 1.580 121.919 120.400 -0.101 0.000 2.372 19 D HA 0.414 5.054 4.640 0.000 0.000 0.243 19 D C -1.269 174.839 176.300 -0.321 0.000 1.121 19 D CA -0.975 52.908 54.000 -0.194 0.000 0.898 19 D CB 1.000 41.790 40.800 -0.016 0.000 1.202 19 D HN 0.222 nan 8.370 nan 0.000 0.428 20 P HA 0.026 nan 4.420 nan 0.000 0.270 20 P C -0.142 176.764 177.300 -0.656 0.000 1.223 20 P CA -0.283 62.399 63.100 -0.697 0.000 0.785 20 P CB 0.542 31.630 31.700 -1.020 0.000 0.923 21 S N 0.452 115.783 115.700 -0.615 0.000 2.954 21 S HA 0.068 4.538 4.470 0.000 0.000 0.234 21 S C 0.065 174.556 174.600 -0.182 0.000 0.978 21 S CA 0.271 58.282 58.200 -0.314 0.000 1.045 21 S CB -1.462 61.658 63.200 -0.133 0.000 0.807 21 S HN 0.501 nan 8.310 nan 0.000 0.508 22 Y N -3.349 116.977 120.300 0.043 0.000 2.656 22 Y HA 0.613 5.164 4.550 0.000 0.000 0.334 22 Y C -3.516 172.502 175.900 0.196 0.000 1.179 22 Y CA -3.799 54.338 58.100 0.062 0.000 1.050 22 Y CB -0.353 38.137 38.460 0.050 0.000 1.308 22 Y HN -0.251 nan 8.280 nan 0.000 0.456 23 P HA 0.092 nan 4.420 nan 0.000 0.266 23 P C -0.772 176.854 177.300 0.544 0.000 1.186 23 P CA 1.058 64.317 63.100 0.265 0.000 0.767 23 P CB 0.131 31.832 31.700 0.002 0.000 0.820 24 H N 0.727 120.107 119.070 0.517 0.000 3.003 24 H HA 0.523 5.079 4.556 0.000 0.000 0.327 24 H C -0.917 174.617 175.328 0.343 0.000 1.353 24 H CA -1.067 55.263 56.048 0.470 0.000 1.142 24 H CB 0.564 30.535 29.762 0.347 0.000 1.864 24 H HN 0.300 nan 8.280 nan 0.000 0.529 25 I N -0.567 120.169 120.570 0.278 0.000 2.562 25 I HA 0.896 5.066 4.170 0.000 0.000 0.301 25 I C -0.126 176.101 176.117 0.183 0.000 1.003 25 I CA -0.839 60.501 61.300 0.066 0.000 1.127 25 I CB 2.168 40.108 38.000 -0.100 0.000 1.304 25 I HN 0.792 nan 8.210 nan 0.000 0.446 26 G N 4.712 113.602 108.800 0.149 0.000 2.684 26 G HA2 0.688 4.648 3.960 0.000 0.000 0.290 26 G HA3 0.688 4.648 3.960 0.000 0.000 0.290 26 G C -1.586 173.380 174.900 0.109 0.000 1.425 26 G CA -0.823 44.365 45.100 0.148 0.000 0.822 26 G HN 0.629 nan 8.290 nan 0.000 0.482 27 I N 1.244 121.853 120.570 0.065 0.000 2.389 27 I HA 0.290 4.460 4.170 0.000 0.000 0.288 27 I C -1.169 174.944 176.117 -0.007 0.000 0.999 27 I CA -0.771 60.565 61.300 0.060 0.000 1.129 27 I CB 2.038 40.075 38.000 0.061 0.000 1.288 27 I HN 0.204 nan 8.210 nan 0.000 0.444 28 D N 7.904 128.348 120.400 0.073 0.000 2.303 28 D HA 0.424 5.065 4.640 0.000 0.000 0.236 28 D C -0.410 175.953 176.300 0.104 0.000 1.068 28 D CA -0.176 53.866 54.000 0.071 0.000 0.830 28 D CB 2.289 43.220 40.800 0.218 0.000 1.109 28 D HN 0.147 nan 8.370 nan 0.000 0.496 29 I N 2.421 123.004 120.570 0.021 0.000 2.405 29 I HA 0.122 4.292 4.170 0.000 0.000 0.280 29 I C 0.840 176.986 176.117 0.048 0.000 1.027 29 I CA -0.537 60.803 61.300 0.068 0.000 1.161 29 I CB 0.869 38.898 38.000 0.049 0.000 1.300 29 I HN 0.410 nan 8.210 nan 0.000 0.463 30 K N 1.866 122.349 120.400 0.138 0.000 3.104 30 K HA -0.215 4.105 4.320 0.000 0.000 0.285 30 K C 0.250 176.820 176.600 -0.050 0.000 1.136 30 K CA 1.028 57.400 56.287 0.141 0.000 0.842 30 K CB -0.821 31.732 32.500 0.088 0.000 1.217 30 K HN 0.676 nan 8.250 nan 0.000 0.467 31 S N -1.079 114.397 115.700 -0.373 0.000 2.547 31 S HA 0.326 4.796 4.470 0.000 0.000 0.270 31 S C 0.134 174.040 174.600 -1.158 0.000 1.150 31 S CA -0.374 57.386 58.200 -0.733 0.000 0.850 31 S CB 2.302 65.305 63.200 -0.327 0.000 1.118 31 S HN 0.033 nan 8.310 nan 0.000 0.461 32 V N 3.122 122.322 119.914 -1.190 0.000 3.041 32 V HA 0.268 4.388 4.120 0.000 0.000 0.260 32 V C 0.895 176.836 176.094 -0.255 0.000 1.105 32 V CA 1.033 62.934 62.300 -0.665 0.000 1.125 32 V CB -0.526 31.107 31.823 -0.316 0.000 0.730 32 V HN 0.732 nan 8.190 nan 0.000 0.479 33 R N 1.566 121.914 120.500 -0.252 0.000 2.325 33 R HA 0.253 4.594 4.340 0.000 0.000 0.323 33 R C 0.413 176.631 176.300 -0.138 0.000 1.177 33 R CA -0.048 55.965 56.100 -0.144 0.000 1.018 33 R CB 0.366 30.588 30.300 -0.130 0.000 1.070 33 R HN 0.320 nan 8.270 nan 0.000 0.495 34 S N 3.085 118.732 115.700 -0.088 0.000 2.563 34 S HA -0.036 4.434 4.470 0.000 0.000 0.294 34 S C 1.213 175.736 174.600 -0.128 0.000 1.279 34 S CA -0.125 58.027 58.200 -0.079 0.000 1.069 34 S CB 0.616 63.814 63.200 -0.004 0.000 0.828 34 S HN 0.450 nan 8.310 nan 0.000 0.497 35 K N 1.603 121.869 120.400 -0.225 0.000 2.148 35 K HA 0.074 4.394 4.320 0.000 0.000 0.204 35 K C 0.472 176.935 176.600 -0.228 0.000 1.050 35 K CA 1.057 57.143 56.287 -0.336 0.000 0.942 35 K CB -0.059 31.935 32.500 -0.843 0.000 0.724 35 K HN 0.400 nan 8.250 nan 0.000 0.446 36 K N 0.344 120.652 120.400 -0.154 0.000 2.525 36 K HA 0.197 4.518 4.320 0.000 0.000 0.254 36 K C -1.292 175.328 176.600 0.034 0.000 0.934 36 K CA -0.318 55.963 56.287 -0.011 0.000 0.802 36 K CB 1.793 34.338 32.500 0.076 0.000 1.295 36 K HN 0.050 nan 8.250 nan 0.000 0.433 37 T N -0.351 114.242 114.554 0.065 0.000 2.887 37 T HA 0.948 5.298 4.350 0.000 0.000 0.292 37 T C -1.031 173.762 174.700 0.155 0.000 1.087 37 T CA -0.933 61.236 62.100 0.116 0.000 1.009 37 T CB 1.852 70.753 68.868 0.055 0.000 1.203 37 T HN 0.600 nan 8.240 nan 0.000 0.518 38 A N 0.874 123.829 122.820 0.224 0.000 2.574 38 A HA 0.730 5.050 4.320 0.000 0.000 0.297 38 A C -0.592 177.182 177.584 0.317 0.000 1.062 38 A CA -1.038 51.129 52.037 0.216 0.000 0.686 38 A CB 1.515 20.607 19.000 0.154 0.000 1.285 38 A HN 1.044 nan 8.150 nan 0.000 0.403 39 K N 0.484 121.026 120.400 0.236 0.000 2.382 39 K HA 0.277 4.597 4.320 0.000 0.000 0.275 39 K C -1.104 175.674 176.600 0.298 0.000 1.009 39 K CA 0.147 56.537 56.287 0.171 0.000 0.970 39 K CB 0.499 32.825 32.500 -0.292 0.000 0.934 39 K HN 0.673 nan 8.250 nan 0.000 0.479 40 W N 4.722 126.100 121.300 0.130 0.000 2.900 40 W HA 0.335 4.996 4.660 0.000 0.000 0.336 40 W C -1.498 175.094 176.519 0.122 0.000 1.064 40 W CA -0.968 56.459 57.345 0.137 0.000 1.237 40 W CB 0.971 30.528 29.460 0.162 0.000 1.391 40 W HN 0.474 nan 8.180 nan 0.000 0.468 41 N N 7.086 125.791 118.700 0.009 0.000 2.558 41 N HA 0.098 4.839 4.740 0.000 0.000 0.233 41 N C -0.062 175.193 175.510 -0.424 0.000 1.038 41 N CA -0.332 52.611 53.050 -0.178 0.000 0.934 41 N CB 0.991 39.435 38.487 -0.071 0.000 1.175 41 N HN 0.387 nan 8.380 nan 0.000 0.512 42 M N 1.866 121.006 119.600 -0.767 0.000 2.228 42 M HA 0.049 4.529 4.480 0.000 0.000 0.351 42 M C -0.412 175.580 176.300 -0.513 0.000 1.233 42 M CA 0.490 55.262 55.300 -0.881 0.000 1.129 42 M CB 0.127 32.072 32.600 -1.092 0.000 1.604 42 M HN 0.365 nan 8.290 nan 0.000 0.457 43 Q N 3.958 123.384 119.800 -0.623 0.000 2.381 43 Q HA 0.300 4.640 4.340 0.000 0.000 0.263 43 Q C -0.503 175.337 176.000 -0.266 0.000 1.030 43 Q CA -0.361 55.100 55.803 -0.570 0.000 0.772 43 Q CB 1.083 29.269 28.738 -0.920 0.000 1.232 43 Q HN 0.629 nan 8.270 nan 0.000 0.476 44 N N 1.236 119.844 118.700 -0.154 0.000 2.447 44 N HA 0.003 4.743 4.740 0.000 0.000 0.263 44 N C 0.673 176.177 175.510 -0.009 0.000 1.226 44 N CA 1.512 54.539 53.050 -0.039 0.000 0.906 44 N CB 0.580 39.038 38.487 -0.048 0.000 1.060 44 N HN 0.952 nan 8.380 nan 0.000 0.468 45 G N 2.307 111.140 108.800 0.055 0.000 2.195 45 G HA2 -0.211 3.750 3.960 0.000 0.000 0.246 45 G HA3 -0.211 3.750 3.960 0.000 0.000 0.246 45 G C -0.196 174.743 174.900 0.066 0.000 0.984 45 G CA 0.083 45.216 45.100 0.056 0.000 0.633 45 G HN 0.534 nan 8.290 nan 0.000 0.525 46 K N 0.422 120.870 120.400 0.080 0.000 2.118 46 K HA 0.690 5.010 4.320 0.000 0.000 0.254 46 K C 0.299 177.025 176.600 0.211 0.000 0.961 46 K CA -0.845 55.510 56.287 0.114 0.000 0.876 46 K CB 2.103 34.625 32.500 0.037 0.000 1.077 46 K HN 0.118 nan 8.250 nan 0.000 0.440 47 V N 1.722 121.713 119.914 0.128 0.000 2.488 47 V HA 0.376 4.496 4.120 0.000 0.000 0.277 47 V C 0.863 176.858 176.094 -0.165 0.000 1.046 47 V CA -0.209 62.086 62.300 -0.009 0.000 0.986 47 V CB 0.992 32.811 31.823 -0.008 0.000 0.989 47 V HN 0.868 nan 8.190 nan 0.000 0.475 48 G N 3.310 111.660 108.800 -0.749 0.000 2.644 48 G HA2 0.725 4.685 3.960 0.000 0.000 0.307 48 G HA3 0.725 4.685 3.960 0.000 0.000 0.307 48 G C -0.792 173.460 174.900 -1.080 0.000 1.250 48 G CA -0.494 43.892 45.100 -1.189 0.000 0.996 48 G HN 0.581 nan 8.290 nan 0.000 0.489 49 T N -0.323 113.866 114.554 -0.608 0.000 2.893 49 T HA 0.693 5.043 4.350 0.000 0.000 0.293 49 T C -0.408 174.184 174.700 -0.180 0.000 1.027 49 T CA -0.152 61.774 62.100 -0.290 0.000 0.988 49 T CB 1.768 70.535 68.868 -0.168 0.000 1.043 49 T HN 0.995 nan 8.240 nan 0.000 0.461 50 A N 2.214 124.841 122.820 -0.321 0.000 2.355 50 A HA 0.778 5.098 4.320 0.000 0.000 0.317 50 A C -1.286 176.115 177.584 -0.304 0.000 1.094 50 A CA -0.580 51.195 52.037 -0.437 0.000 0.764 50 A CB 0.923 19.308 19.000 -1.024 0.000 1.230 50 A HN 0.951 nan 8.150 nan 0.000 0.448 51 H N 0.761 119.690 119.070 -0.237 0.000 2.689 51 H HA 0.694 5.250 4.556 0.000 0.000 0.346 51 H C -1.593 173.669 175.328 -0.110 0.000 1.037 51 H CA -0.324 55.634 56.048 -0.150 0.000 1.234 51 H CB 1.035 30.731 29.762 -0.110 0.000 1.572 51 H HN 0.512 nan 8.280 nan 0.000 0.524 52 I N 6.448 126.819 120.570 -0.332 0.000 2.498 52 I HA 0.379 4.549 4.170 0.000 0.000 0.290 52 I C -0.724 175.253 176.117 -0.234 0.000 1.032 52 I CA -0.517 60.687 61.300 -0.161 0.000 1.073 52 I CB 1.687 39.638 38.000 -0.083 0.000 1.251 52 I HN 0.531 nan 8.210 nan 0.000 0.426 53 I N 2.915 123.393 120.570 -0.154 0.000 2.865 53 I HA 0.713 4.883 4.170 0.000 0.000 0.302 53 I C -1.674 174.285 176.117 -0.263 0.000 1.140 53 I CA -1.067 60.086 61.300 -0.245 0.000 1.021 53 I CB 2.477 40.409 38.000 -0.113 0.000 1.233 53 I HN 0.606 nan 8.210 nan 0.000 0.427 54 Y N 3.717 123.647 120.300 -0.617 0.000 2.558 54 Y HA 0.555 5.105 4.550 0.000 0.000 0.333 54 Y C -1.937 173.742 175.900 -0.368 0.000 1.125 54 Y CA -0.639 57.156 58.100 -0.508 0.000 1.039 54 Y CB 2.003 40.033 38.460 -0.718 0.000 1.331 54 Y HN 0.954 nan 8.280 nan 0.000 0.456 55 N N 0.108 118.245 118.700 -0.939 0.000 2.331 55 N HA 0.308 5.049 4.740 0.000 0.000 0.280 55 N C -0.664 174.380 175.510 -0.777 0.000 1.155 55 N CA -0.252 52.458 53.050 -0.566 0.000 0.822 55 N CB 1.782 40.080 38.487 -0.315 0.000 1.619 55 N HN 0.446 nan 8.380 nan 0.000 0.476 56 S N -0.268 115.251 115.700 -0.302 0.000 2.555 56 S HA -0.036 4.434 4.470 0.000 0.000 0.230 56 S C 1.141 175.652 174.600 -0.148 0.000 0.978 56 S CA 0.543 58.657 58.200 -0.144 0.000 0.934 56 S CB -0.397 62.823 63.200 0.033 0.000 0.766 56 S HN 0.383 nan 8.310 nan 0.000 0.533 57 V N 1.967 121.777 119.914 -0.173 0.000 2.500 57 V HA -0.015 4.105 4.120 0.000 0.000 0.243 57 V C 1.994 178.001 176.094 -0.145 0.000 1.039 57 V CA 1.554 63.779 62.300 -0.125 0.000 1.053 57 V CB -0.414 31.345 31.823 -0.105 0.000 0.695 57 V HN 0.404 nan 8.190 nan 0.000 0.463 58 D N -0.217 120.059 120.400 -0.207 0.000 2.305 58 D HA 0.027 4.668 4.640 0.000 0.000 0.206 58 D C 0.844 177.024 176.300 -0.200 0.000 0.974 58 D CA 0.185 54.073 54.000 -0.187 0.000 0.871 58 D CB -0.084 40.603 40.800 -0.189 0.000 0.947 58 D HN 0.373 nan 8.370 nan 0.000 0.516 59 K N 0.378 120.591 120.400 -0.312 0.000 3.257 59 K HA -0.236 4.084 4.320 0.000 0.000 0.270 59 K C 0.158 176.728 176.600 -0.050 0.000 0.984 59 K CA 0.335 56.516 56.287 -0.178 0.000 0.739 59 K CB -1.163 31.315 32.500 -0.037 0.000 1.351 59 K HN 0.135 nan 8.250 nan 0.000 0.463 60 R N 1.214 121.625 120.500 -0.148 0.000 2.532 60 R HA 0.419 4.759 4.340 0.000 0.000 0.297 60 R C -1.535 174.850 176.300 0.142 0.000 0.984 60 R CA -0.943 55.160 56.100 0.005 0.000 0.884 60 R CB 1.059 31.322 30.300 -0.063 0.000 1.182 60 R HN 0.136 nan 8.270 nan 0.000 0.442 61 L N 3.018 124.411 121.223 0.283 0.000 2.287 61 L HA 0.517 4.858 4.340 0.000 0.000 0.287 61 L C -1.291 175.691 176.870 0.186 0.000 1.022 61 L CA 0.277 55.304 54.840 0.311 0.000 0.814 61 L CB 1.841 44.106 42.059 0.344 0.000 1.217 61 L HN 0.577 nan 8.230 nan 0.000 0.420 62 S N 3.398 119.166 115.700 0.113 0.000 2.568 62 S HA 0.979 5.449 4.470 0.000 0.000 0.293 62 S C -0.893 173.749 174.600 0.069 0.000 1.089 62 S CA -0.413 57.837 58.200 0.084 0.000 0.945 62 S CB 1.873 65.100 63.200 0.044 0.000 1.077 62 S HN 0.927 nan 8.310 nan 0.000 0.485 63 A N 1.432 124.290 122.820 0.064 0.000 2.515 63 A HA 0.836 5.156 4.320 0.000 0.000 0.298 63 A C -1.441 176.154 177.584 0.019 0.000 1.059 63 A CA -0.696 51.364 52.037 0.039 0.000 0.698 63 A CB 1.279 20.302 19.000 0.040 0.000 1.289 63 A HN 0.658 nan 8.150 nan 0.000 0.404 64 V N 1.011 120.927 119.914 0.004 0.000 2.588 64 V HA 0.690 4.810 4.120 0.000 0.000 0.304 64 V C -0.602 175.452 176.094 -0.067 0.000 1.042 64 V CA -0.664 61.628 62.300 -0.014 0.000 0.877 64 V CB 1.500 33.321 31.823 -0.004 0.000 0.996 64 V HN 0.734 nan 8.190 nan 0.000 0.425 65 V N 3.408 123.265 119.914 -0.095 0.000 2.588 65 V HA 0.903 5.024 4.120 0.000 0.000 0.304 65 V C -0.143 175.921 176.094 -0.050 0.000 1.042 65 V CA -0.182 62.028 62.300 -0.151 0.000 0.877 65 V CB 2.043 33.630 31.823 -0.392 0.000 0.996 65 V HN 1.153 nan 8.190 nan 0.000 0.425 66 S N 3.384 119.027 115.700 -0.095 0.000 2.615 66 S HA 0.810 5.280 4.470 0.000 0.000 0.269 66 S C -1.746 172.713 174.600 -0.234 0.000 1.161 66 S CA -0.879 57.301 58.200 -0.033 0.000 0.817 66 S CB 1.613 64.821 63.200 0.012 0.000 1.131 66 S HN 0.410 nan 8.310 nan 0.000 0.467 67 Y N 0.163 120.514 120.300 0.085 0.000 2.446 67 Y HA 0.612 5.162 4.550 0.000 0.000 0.345 67 Y C -2.590 173.320 175.900 0.017 0.000 0.984 67 Y CA -2.162 55.960 58.100 0.037 0.000 1.058 67 Y CB 1.362 39.857 38.460 0.058 0.000 1.220 67 Y HN 0.461 nan 8.280 nan 0.000 0.455 68 P HA -0.045 nan 4.420 nan 0.000 0.264 68 P C -0.402 176.948 177.300 0.084 0.000 1.183 68 P CA 0.662 63.810 63.100 0.080 0.000 0.763 68 P CB 0.301 32.035 31.700 0.057 0.000 0.807 69 N N -0.982 117.751 118.700 0.055 0.000 2.747 69 N HA -0.186 4.554 4.740 0.000 0.000 0.249 69 N C -0.234 175.307 175.510 0.051 0.000 1.107 69 N CA 1.511 54.587 53.050 0.043 0.000 0.707 69 N CB -1.482 37.023 38.487 0.030 0.000 1.054 69 N HN 0.590 nan 8.380 nan 0.000 0.555 70 A N -0.831 122.036 122.820 0.077 0.000 2.569 70 A HA 0.562 4.882 4.320 0.000 0.000 0.290 70 A C -0.701 176.940 177.584 0.095 0.000 1.136 70 A CA -0.699 51.391 52.037 0.088 0.000 0.710 70 A CB 1.460 20.539 19.000 0.132 0.000 1.303 70 A HN 0.014 nan 8.150 nan 0.000 0.413 71 D N 1.070 121.525 120.400 0.091 0.000 2.382 71 D HA 0.382 5.022 4.640 0.000 0.000 0.240 71 D C 0.291 176.667 176.300 0.127 0.000 1.146 71 D CA 0.781 54.833 54.000 0.087 0.000 0.897 71 D CB 1.039 41.885 40.800 0.076 0.000 1.197 71 D HN 0.413 nan 8.370 nan 0.000 0.432 72 S N -0.054 115.704 115.700 0.097 0.000 2.713 72 S HA 0.700 5.171 4.470 0.000 0.000 0.283 72 S C -0.203 174.467 174.600 0.117 0.000 1.161 72 S CA -0.849 57.412 58.200 0.102 0.000 0.999 72 S CB 1.760 64.989 63.200 0.048 0.000 1.039 72 S HN 0.547 nan 8.310 nan 0.000 0.548 73 A N 1.148 124.036 122.820 0.114 0.000 2.374 73 A HA 0.732 5.052 4.320 0.000 0.000 0.305 73 A C -0.471 177.145 177.584 0.054 0.000 1.053 73 A CA -0.599 51.508 52.037 0.117 0.000 0.726 73 A CB 1.154 20.271 19.000 0.194 0.000 1.229 73 A HN 0.598 nan 8.150 nan 0.000 0.431 74 T N 0.914 115.502 114.554 0.057 0.000 2.893 74 T HA 0.700 5.050 4.350 0.000 0.000 0.291 74 T C -1.177 173.560 174.700 0.062 0.000 1.028 74 T CA -0.520 61.607 62.100 0.044 0.000 0.995 74 T CB 1.684 70.575 68.868 0.038 0.000 1.051 74 T HN 1.277 nan 8.240 nan 0.000 0.470 75 V N 1.553 121.507 119.914 0.066 0.000 2.969 75 V HA 0.791 4.912 4.120 0.000 0.000 0.304 75 V C -1.498 174.657 176.094 0.102 0.000 1.192 75 V CA -0.276 62.078 62.300 0.090 0.000 0.962 75 V CB 2.449 34.331 31.823 0.098 0.000 1.045 75 V HN 0.968 nan 8.190 nan 0.000 0.428 76 S N 4.501 120.276 115.700 0.124 0.000 2.564 76 S HA 0.842 5.313 4.470 0.000 0.000 0.274 76 S C -1.975 172.760 174.600 0.226 0.000 1.124 76 S CA -0.498 57.788 58.200 0.142 0.000 0.869 76 S CB 1.954 65.206 63.200 0.087 0.000 1.105 76 S HN 0.956 nan 8.310 nan 0.000 0.472 77 Y N 1.037 121.381 120.300 0.075 0.000 2.480 77 Y HA 0.305 4.855 4.550 0.000 0.000 0.329 77 Y C -1.794 174.159 175.900 0.088 0.000 1.127 77 Y CA -0.767 57.379 58.100 0.075 0.000 1.037 77 Y CB 1.278 39.789 38.460 0.085 0.000 1.320 77 Y HN 0.624 nan 8.280 nan 0.000 0.446 78 D N 4.868 124.984 120.400 -0.472 0.000 2.277 78 D HA 0.440 5.080 4.640 0.000 0.000 0.249 78 D C -1.194 174.870 176.300 -0.394 0.000 1.134 78 D CA 0.280 54.093 54.000 -0.311 0.000 0.863 78 D CB 2.160 42.803 40.800 -0.262 0.000 1.143 78 D HN 0.357 nan 8.370 nan 0.000 0.458 79 V N 2.543 122.438 119.914 -0.032 0.000 2.852 79 V HA 0.094 4.215 4.120 0.000 0.000 0.300 79 V C -1.715 174.482 176.094 0.171 0.000 1.205 79 V CA -0.824 61.521 62.300 0.075 0.000 0.940 79 V CB 2.480 34.451 31.823 0.246 0.000 1.047 79 V HN 0.376 nan 8.190 nan 0.000 0.429 80 D N 5.337 125.791 120.400 0.091 0.000 2.380 80 D HA 0.330 4.970 4.640 0.000 0.000 0.230 80 D C 1.143 177.453 176.300 0.017 0.000 1.154 80 D CA -0.135 53.916 54.000 0.084 0.000 0.859 80 D CB 1.341 42.140 40.800 -0.002 0.000 1.045 80 D HN 0.567 nan 8.370 nan 0.000 0.495 81 L N 2.566 123.795 121.223 0.011 0.000 2.265 81 L HA -0.138 4.202 4.340 0.000 0.000 0.215 81 L C 1.557 178.307 176.870 -0.199 0.000 1.117 81 L CA 0.909 55.704 54.840 -0.075 0.000 0.782 81 L CB -0.261 41.683 42.059 -0.192 0.000 0.914 81 L HN 0.438 nan 8.230 nan 0.000 0.441 82 D N -1.668 118.429 120.400 -0.506 0.000 2.371 82 D HA -0.148 4.492 4.640 0.000 0.000 0.221 82 D C 1.315 177.269 176.300 -0.578 0.000 0.986 82 D CA 0.561 53.823 54.000 -1.230 0.000 0.899 82 D CB -0.307 39.456 40.800 -1.729 0.000 0.902 82 D HN 0.186 nan 8.370 nan 0.000 0.530 83 N N -0.460 118.088 118.700 -0.254 0.000 2.299 83 N HA 0.072 4.812 4.740 0.000 0.000 0.187 83 N C 1.092 176.600 175.510 -0.004 0.000 1.099 83 N CA 0.142 53.131 53.050 -0.102 0.000 0.867 83 N CB 1.276 39.725 38.487 -0.064 0.000 0.974 83 N HN 0.175 nan 8.380 nan 0.000 0.477 84 V N -0.030 119.898 119.914 0.022 0.000 2.996 84 V HA 0.272 4.392 4.120 0.000 0.000 0.235 84 V C 0.737 176.917 176.094 0.144 0.000 1.205 84 V CA 0.329 62.679 62.300 0.084 0.000 1.225 84 V CB 0.613 32.486 31.823 0.083 0.000 0.995 84 V HN -0.003 nan 8.190 nan 0.000 0.484 85 L N 2.268 123.616 121.223 0.208 0.000 2.360 85 L HA 0.426 4.766 4.340 0.000 0.000 0.271 85 L C -2.125 174.999 176.870 0.423 0.000 1.057 85 L CA -1.800 53.206 54.840 0.276 0.000 0.803 85 L CB 1.062 43.280 42.059 0.265 0.000 1.207 85 L HN 0.120 nan 8.230 nan 0.000 0.445 86 P HA -0.042 nan 4.420 nan 0.000 0.270 86 P C -0.213 177.075 177.300 -0.022 0.000 1.227 86 P CA -0.173 63.042 63.100 0.193 0.000 0.788 86 P CB 0.447 32.214 31.700 0.112 0.000 0.926 87 E N 0.014 119.904 120.200 -0.516 0.000 2.358 87 E HA -0.087 4.263 4.350 0.000 0.000 0.195 87 E C -0.390 175.841 176.600 -0.615 0.000 1.010 87 E CA 0.449 56.145 56.400 -1.174 0.000 0.856 87 E CB -0.132 28.622 29.700 -1.577 0.000 0.795 87 E HN 0.400 nan 8.360 nan 0.000 0.504 88 W N 1.387 122.518 121.300 -0.281 0.000 2.532 88 W HA 0.418 5.079 4.660 0.000 0.000 0.321 88 W C -0.280 176.177 176.519 -0.103 0.000 1.037 88 W CA -0.805 56.428 57.345 -0.187 0.000 1.220 88 W CB 1.826 31.148 29.460 -0.229 0.000 1.361 88 W HN -0.098 nan 8.180 nan 0.000 0.468 89 V N 0.408 120.417 119.914 0.157 0.000 3.084 89 V HA 0.702 4.822 4.120 0.000 0.000 0.311 89 V C -0.823 175.307 176.094 0.060 0.000 1.311 89 V CA -1.713 60.635 62.300 0.079 0.000 1.062 89 V CB 2.182 34.022 31.823 0.029 0.000 1.113 89 V HN 0.508 nan 8.190 nan 0.000 0.468 90 R N -0.110 120.386 120.500 -0.006 0.000 2.686 90 R HA 0.804 5.144 4.340 0.000 0.000 0.283 90 R C -1.323 174.877 176.300 -0.168 0.000 0.978 90 R CA -0.492 55.583 56.100 -0.041 0.000 0.897 90 R CB 2.352 32.630 30.300 -0.036 0.000 1.192 90 R HN 1.006 nan 8.270 nan 0.000 0.457 91 V N -0.758 119.020 119.914 -0.226 0.000 2.769 91 V HA 1.026 5.147 4.120 0.000 0.000 0.312 91 V C 0.018 175.860 176.094 -0.421 0.000 1.058 91 V CA -0.414 61.608 62.300 -0.462 0.000 0.952 91 V CB 1.707 33.236 31.823 -0.490 0.000 1.019 91 V HN 0.905 nan 8.190 nan 0.000 0.445 92 G N 1.753 109.920 108.800 -1.054 0.000 2.606 92 G HA2 0.630 4.590 3.960 0.000 0.000 0.300 92 G HA3 0.630 4.590 3.960 0.000 0.000 0.300 92 G C -1.949 172.317 174.900 -1.057 0.000 1.360 92 G CA -1.031 43.537 45.100 -0.887 0.000 0.783 92 G HN 0.854 nan 8.290 nan 0.000 0.484 93 L N 0.662 121.482 121.223 -0.672 0.000 2.365 93 L HA 0.749 5.089 4.340 0.000 0.000 0.273 93 L C -0.008 176.811 176.870 -0.085 0.000 1.000 93 L CA -0.803 53.726 54.840 -0.519 0.000 0.819 93 L CB 2.109 43.656 42.059 -0.852 0.000 1.284 93 L HN 0.543 nan 8.230 nan 0.000 0.418 94 S N 1.593 117.275 115.700 -0.029 0.000 2.570 94 S HA 0.955 5.425 4.470 0.000 0.000 0.286 94 S C -1.123 173.407 174.600 -0.117 0.000 1.099 94 S CA -0.237 57.925 58.200 -0.064 0.000 0.913 94 S CB 2.003 65.104 63.200 -0.165 0.000 1.085 94 S HN 0.767 nan 8.310 nan 0.000 0.480 95 A N 1.693 124.447 122.820 -0.110 0.000 2.610 95 A HA 0.919 5.239 4.320 0.000 0.000 0.291 95 A C -0.828 176.717 177.584 -0.065 0.000 1.086 95 A CA -0.375 51.615 52.037 -0.079 0.000 0.677 95 A CB 1.278 20.236 19.000 -0.070 0.000 1.278 95 A HN 1.677 nan 8.150 nan 0.000 0.414 96 S N -0.834 114.845 115.700 -0.036 0.000 2.611 96 S HA 0.895 5.365 4.470 0.000 0.000 0.268 96 S C -0.553 174.042 174.600 -0.009 0.000 1.156 96 S CA 0.062 58.243 58.200 -0.031 0.000 0.817 96 S CB 1.294 64.472 63.200 -0.036 0.000 1.122 96 S HN 2.226 nan 8.310 nan 0.000 0.466 97 T N -2.100 112.443 114.554 -0.017 0.000 2.883 97 T HA 0.925 5.275 4.350 0.000 0.000 0.296 97 T C 0.356 175.030 174.700 -0.042 0.000 1.117 97 T CA -0.221 61.870 62.100 -0.015 0.000 1.006 97 T CB 1.284 70.147 68.868 -0.009 0.000 1.191 97 T HN 1.397 nan 8.240 nan 0.000 0.508 98 G N -0.145 108.614 108.800 -0.068 0.000 3.324 98 G HA2 0.451 4.411 3.960 0.000 0.000 0.188 98 G HA3 0.451 4.411 3.960 0.000 0.000 0.188 98 G C 0.425 175.242 174.900 -0.138 0.000 1.384 98 G CA -0.002 45.040 45.100 -0.098 0.000 0.841 98 G HN 0.775 nan 8.290 nan 0.000 0.758 99 L N -0.443 120.656 121.223 -0.208 0.000 2.072 99 L HA 0.383 4.723 4.340 0.000 0.000 0.205 99 L C 0.553 177.164 176.870 -0.431 0.000 1.079 99 L CA 0.810 55.450 54.840 -0.334 0.000 0.752 99 L CB -0.658 41.145 42.059 -0.427 0.000 0.906 99 L HN 0.312 nan 8.230 nan 0.000 0.436 100 Y N 1.014 121.204 120.300 -0.185 0.000 2.432 100 Y HA 0.497 5.047 4.550 0.000 0.000 0.322 100 Y C 0.492 176.348 175.900 -0.073 0.000 1.246 100 Y CA -0.779 57.253 58.100 -0.114 0.000 1.268 100 Y CB 0.775 39.154 38.460 -0.135 0.000 1.276 100 Y HN 0.038 nan 8.280 nan 0.000 0.499 101 K N 0.657 121.142 120.400 0.142 0.000 2.430 101 K HA 0.688 5.008 4.320 0.000 0.000 0.268 101 K C -1.617 175.044 176.600 0.102 0.000 1.043 101 K CA -0.912 55.424 56.287 0.082 0.000 0.899 101 K CB 2.880 35.402 32.500 0.037 0.000 1.472 101 K HN 0.825 nan 8.250 nan 0.000 0.451 102 E N -0.596 119.653 120.200 0.080 0.000 2.392 102 E HA 0.187 4.537 4.350 0.000 0.000 0.281 102 E C -1.263 175.384 176.600 0.077 0.000 1.088 102 E CA -0.867 55.586 56.400 0.089 0.000 0.850 102 E CB 1.043 30.807 29.700 0.108 0.000 1.267 102 E HN 0.683 nan 8.360 nan 0.000 0.438 103 T N -0.333 114.273 114.554 0.086 0.000 2.904 103 T HA 0.398 4.748 4.350 0.000 0.000 0.290 103 T C -0.079 174.681 174.700 0.100 0.000 1.018 103 T CA -0.598 61.549 62.100 0.078 0.000 1.075 103 T CB 0.253 69.169 68.868 0.080 0.000 0.986 103 T HN 0.525 nan 8.240 nan 0.000 0.523 104 N N 0.930 119.675 118.700 0.075 0.000 2.813 104 N HA 0.252 4.993 4.740 0.000 0.000 0.282 104 N C -1.081 174.469 175.510 0.067 0.000 1.748 104 N CA -0.532 52.566 53.050 0.080 0.000 0.860 104 N CB 0.953 39.456 38.487 0.025 0.000 1.204 104 N HN 0.598 nan 8.380 nan 0.000 0.490 105 T N 1.213 115.839 114.554 0.119 0.000 2.794 105 T HA 0.283 4.634 4.350 0.000 0.000 0.296 105 T C 0.264 175.062 174.700 0.162 0.000 0.949 105 T CA -0.124 62.039 62.100 0.105 0.000 1.101 105 T CB 1.063 70.003 68.868 0.119 0.000 0.905 105 T HN 0.103 nan 8.240 nan 0.000 0.516 106 I N 4.296 124.919 120.570 0.088 0.000 2.354 106 I HA 0.237 4.408 4.170 0.000 0.000 0.292 106 I C 0.523 176.800 176.117 0.267 0.000 0.989 106 I CA -0.600 60.803 61.300 0.171 0.000 1.188 106 I CB 1.455 39.450 38.000 -0.009 0.000 1.342 106 I HN 0.583 nan 8.210 nan 0.000 0.457 107 L N 4.614 126.055 121.223 0.364 0.000 2.463 107 L HA 0.124 4.464 4.340 0.000 0.000 0.219 107 L C 0.678 177.839 176.870 0.486 0.000 1.088 107 L CA 0.567 55.634 54.840 0.379 0.000 0.849 107 L CB -0.051 42.154 42.059 0.244 0.000 1.012 107 L HN 0.780 nan 8.230 nan 0.000 0.468 108 S N -2.662 113.366 115.700 0.547 0.000 2.552 108 S HA 0.541 5.012 4.470 0.000 0.000 0.272 108 S C -2.076 172.946 174.600 0.703 0.000 1.150 108 S CA -0.775 57.729 58.200 0.506 0.000 0.849 108 S CB 1.615 64.993 63.200 0.298 0.000 1.113 108 S HN 0.091 nan 8.310 nan 0.000 0.458 109 W N 2.385 123.969 121.300 0.474 0.000 3.439 109 W HA 0.702 5.363 4.660 0.000 0.000 0.323 109 W C -1.498 175.203 176.519 0.303 0.000 1.174 109 W CA -0.292 57.353 57.345 0.499 0.000 1.224 109 W CB 1.559 31.440 29.460 0.703 0.000 1.348 109 W HN 1.276 nan 8.180 nan 0.000 0.498 110 S N 4.433 120.204 115.700 0.119 0.000 2.569 110 S HA 0.878 5.348 4.470 0.000 0.000 0.280 110 S C -1.559 172.765 174.600 -0.460 0.000 1.111 110 S CA -0.716 57.281 58.200 -0.338 0.000 0.887 110 S CB 2.738 65.877 63.200 -0.101 0.000 1.095 110 S HN 0.669 nan 8.310 nan 0.000 0.476 111 F N 0.427 119.714 119.950 -1.105 0.000 2.608 111 F HA 0.707 5.234 4.527 0.000 0.000 0.309 111 F C -1.372 174.094 175.800 -0.557 0.000 1.103 111 F CA -0.001 57.492 58.000 -0.844 0.000 0.954 111 F CB 2.154 40.395 39.000 -1.264 0.000 1.267 111 F HN 0.722 nan 8.300 nan 0.000 0.444 112 T N 3.413 117.435 114.554 -0.887 0.000 2.921 112 T HA 0.533 4.883 4.350 0.000 0.000 0.297 112 T C -1.513 172.732 174.700 -0.758 0.000 1.013 112 T CA -0.718 61.063 62.100 -0.531 0.000 0.990 112 T CB 1.593 70.321 68.868 -0.234 0.000 1.023 112 T HN 0.615 nan 8.240 nan 0.000 0.447 113 S N 2.584 118.029 115.700 -0.424 0.000 2.536 113 S HA 0.758 5.228 4.470 0.000 0.000 0.287 113 S C -1.477 173.094 174.600 -0.049 0.000 1.101 113 S CA -0.767 57.327 58.200 -0.177 0.000 0.950 113 S CB 0.740 63.967 63.200 0.045 0.000 1.056 113 S HN 0.606 nan 8.310 nan 0.000 0.481 114 K N 3.089 123.481 120.400 -0.013 0.000 2.501 114 K HA 0.581 4.902 4.320 0.000 0.000 0.252 114 K C -1.608 174.986 176.600 -0.010 0.000 0.934 114 K CA -0.600 55.675 56.287 -0.019 0.000 0.797 114 K CB 1.955 34.431 32.500 -0.040 0.000 1.270 114 K HN 0.513 nan 8.250 nan 0.000 0.431 115 L N 2.870 124.074 121.223 -0.032 0.000 2.406 115 L HA 0.458 4.798 4.340 0.000 0.000 0.272 115 L C -1.015 175.833 176.870 -0.037 0.000 0.980 115 L CA -1.074 53.737 54.840 -0.048 0.000 0.831 115 L CB 1.676 43.658 42.059 -0.128 0.000 1.253 115 L HN 0.296 nan 8.230 nan 0.000 0.406 116 K N 2.059 122.446 120.400 -0.022 0.000 2.292 116 K HA 0.441 4.762 4.320 0.000 0.000 0.270 116 K C -0.356 176.241 176.600 -0.005 0.000 1.062 116 K CA -0.096 56.184 56.287 -0.012 0.000 0.916 116 K CB 1.602 34.098 32.500 -0.006 0.000 1.166 116 K HN 0.374 nan 8.250 nan 0.000 0.458 117 S N 1.221 116.921 115.700 -0.001 0.000 2.669 117 S HA 0.123 4.593 4.470 0.000 0.000 0.270 117 S C 0.115 174.726 174.600 0.017 0.000 1.225 117 S CA -0.979 57.225 58.200 0.008 0.000 0.991 117 S CB 0.396 63.602 63.200 0.009 0.000 0.987 117 S HN 0.731 nan 8.310 nan 0.000 0.552 118 N N 0.232 118.944 118.700 0.021 0.000 2.895 118 N HA 0.201 4.941 4.740 0.000 0.000 0.277 118 N C -1.181 174.344 175.510 0.024 0.000 1.185 118 N CA -0.304 52.759 53.050 0.021 0.000 1.106 118 N CB 0.055 38.553 38.487 0.020 0.000 1.422 118 N HN 0.178 nan 8.380 nan 0.000 0.521 119 S N 0.601 116.317 115.700 0.027 0.000 2.652 119 S HA 0.140 4.610 4.470 0.000 0.000 0.273 119 S C -0.444 174.181 174.600 0.042 0.000 1.172 119 S CA -0.892 57.328 58.200 0.032 0.000 1.009 119 S CB 1.394 64.614 63.200 0.033 0.000 1.094 119 S HN 0.399 nan 8.310 nan 0.000 0.471 120 T N 3.462 118.041 114.554 0.042 0.000 2.849 120 T HA 0.046 4.396 4.350 0.000 0.000 0.289 120 T C 0.827 175.605 174.700 0.129 0.000 1.010 120 T CA 1.124 63.257 62.100 0.056 0.000 1.161 120 T CB -0.274 68.606 68.868 0.020 0.000 0.989 120 T HN 0.866 nan 8.240 nan 0.000 0.523 121 H N 0.485 119.553 119.070 -0.003 0.000 3.366 121 H HA -0.143 4.413 4.556 0.000 0.000 0.233 121 H C 0.128 175.456 175.328 -0.000 0.000 1.102 121 H CA 1.301 57.347 56.048 -0.003 0.000 1.184 121 H CB -0.921 28.839 29.762 -0.002 0.000 1.216 121 H HN 0.664 nan 8.280 nan 0.000 0.317 122 E N 1.128 121.364 120.200 0.060 0.000 1.963 122 E HA 0.241 4.591 4.350 0.000 0.000 0.274 122 E C -0.096 176.499 176.600 -0.008 0.000 1.061 122 E CA -0.062 56.346 56.400 0.013 0.000 0.847 122 E CB 0.760 30.478 29.700 0.030 0.000 1.083 122 E HN 0.211 nan 8.360 nan 0.000 0.402 123 T N 3.037 117.567 114.554 -0.040 0.000 2.779 123 T HA 0.294 4.644 4.350 0.000 0.000 0.280 123 T C -0.013 174.672 174.700 -0.026 0.000 0.987 123 T CA -0.803 61.274 62.100 -0.037 0.000 0.966 123 T CB 0.741 69.574 68.868 -0.059 0.000 0.933 123 T HN 0.144 nan 8.240 nan 0.000 0.442 124 N N 2.023 120.714 118.700 -0.014 0.000 2.438 124 N HA 0.734 5.475 4.740 0.000 0.000 0.282 124 N C -0.756 174.757 175.510 0.006 0.000 1.037 124 N CA -0.400 52.654 53.050 0.008 0.000 0.942 124 N CB 1.629 40.125 38.487 0.016 0.000 1.136 124 N HN 0.810 nan 8.380 nan 0.000 0.481 125 A N 1.330 124.166 122.820 0.026 0.000 2.539 125 A HA 0.743 5.063 4.320 0.000 0.000 0.296 125 A C -1.672 175.955 177.584 0.072 0.000 1.073 125 A CA -0.555 51.498 52.037 0.026 0.000 0.700 125 A CB 1.285 20.282 19.000 -0.005 0.000 1.296 125 A HN 0.527 nan 8.150 nan 0.000 0.405 126 L N 1.189 122.464 121.223 0.088 0.000 2.410 126 L HA 0.834 5.174 4.340 0.000 0.000 0.270 126 L C -1.143 175.793 176.870 0.111 0.000 0.983 126 L CA -0.110 54.817 54.840 0.145 0.000 0.822 126 L CB 2.043 44.248 42.059 0.244 0.000 1.285 126 L HN 0.952 nan 8.230 nan 0.000 0.409 127 H N 3.997 123.058 119.070 -0.015 0.000 2.865 127 H HA 0.719 5.275 4.556 0.000 0.000 0.362 127 H C -1.814 173.434 175.328 -0.133 0.000 1.114 127 H CA -0.703 55.262 56.048 -0.138 0.000 1.208 127 H CB 1.381 31.057 29.762 -0.143 0.000 1.727 127 H HN 0.504 nan 8.280 nan 0.000 0.534 128 F N 2.999 122.285 119.950 -1.107 0.000 2.588 128 F HA 0.641 5.168 4.527 0.000 0.000 0.310 128 F C -1.474 173.607 175.800 -1.198 0.000 1.082 128 F CA -1.286 56.047 58.000 -1.111 0.000 0.929 128 F CB 1.787 40.012 39.000 -1.292 0.000 1.254 128 F HN 0.568 nan 8.300 nan 0.000 0.455 129 M N 3.620 122.763 119.600 -0.761 0.000 2.271 129 M HA 0.630 5.110 4.480 0.000 0.000 0.285 129 M C -2.494 173.518 176.300 -0.481 0.000 1.059 129 M CA -0.352 54.644 55.300 -0.506 0.000 0.940 129 M CB 1.797 34.266 32.600 -0.218 0.000 1.636 129 M HN 0.673 nan 8.290 nan 0.000 0.460 130 F N 3.663 123.577 119.950 -0.059 0.000 2.477 130 F HA 0.462 4.989 4.527 0.000 0.000 0.335 130 F C 0.638 176.299 175.800 -0.231 0.000 1.130 130 F CA -0.661 57.212 58.000 -0.212 0.000 0.948 130 F CB 1.352 40.076 39.000 -0.460 0.000 1.154 130 F HN 0.607 nan 8.300 nan 0.000 0.439 131 N N 1.538 120.220 118.700 -0.030 0.000 2.184 131 N HA 0.097 4.837 4.740 0.000 0.000 0.206 131 N C -0.444 175.047 175.510 -0.033 0.000 1.151 131 N CA 0.293 53.344 53.050 0.001 0.000 0.878 131 N CB 0.798 39.306 38.487 0.034 0.000 1.014 131 N HN 0.592 nan 8.380 nan 0.000 0.512 132 Q N -0.016 119.695 119.800 -0.147 0.000 2.309 132 Q HA 0.328 4.668 4.340 0.000 0.000 0.273 132 Q C -1.586 174.280 176.000 -0.223 0.000 1.040 132 Q CA -0.398 55.361 55.803 -0.072 0.000 0.834 132 Q CB 2.106 30.850 28.738 0.011 0.000 1.345 132 Q HN -0.024 nan 8.270 nan 0.000 0.414 133 F N 0.937 120.936 119.950 0.082 0.000 2.458 133 F HA 0.381 4.909 4.527 0.000 0.000 0.336 133 F C 0.752 176.561 175.800 0.014 0.000 1.114 133 F CA -0.482 57.525 58.000 0.012 0.000 0.987 133 F CB 1.839 40.827 39.000 -0.020 0.000 1.130 133 F HN 0.365 nan 8.300 nan 0.000 0.458 134 S N 2.032 117.821 115.700 0.148 0.000 2.687 134 S HA 0.334 4.804 4.470 0.000 0.000 0.283 134 S C 1.118 175.762 174.600 0.074 0.000 1.170 134 S CA -0.943 57.313 58.200 0.093 0.000 1.008 134 S CB 1.786 65.023 63.200 0.062 0.000 1.026 134 S HN 0.780 nan 8.310 nan 0.000 0.541 135 K N 0.054 120.483 120.400 0.050 0.000 2.044 135 K HA -0.172 4.148 4.320 0.000 0.000 0.210 135 K C -0.209 176.401 176.600 0.018 0.000 1.049 135 K CA 1.862 58.167 56.287 0.031 0.000 0.927 135 K CB -0.203 32.311 32.500 0.023 0.000 0.713 135 K HN 0.712 nan 8.250 nan 0.000 0.443 136 D N 0.939 121.348 120.400 0.014 0.000 2.460 136 D HA 0.061 4.701 4.640 0.000 0.000 0.268 136 D C -1.373 174.926 176.300 -0.002 0.000 1.153 136 D CA -0.294 53.706 54.000 -0.000 0.000 0.929 136 D CB 0.969 41.765 40.800 -0.007 0.000 1.015 136 D HN -0.001 nan 8.370 nan 0.000 0.502 137 Q N 2.612 122.412 119.800 0.001 0.000 2.678 137 Q HA 0.142 4.482 4.340 0.000 0.000 0.222 137 Q C 0.739 176.718 176.000 -0.034 0.000 1.281 137 Q CA 0.046 55.848 55.803 -0.002 0.000 0.994 137 Q CB 0.358 29.100 28.738 0.006 0.000 1.452 137 Q HN 0.226 nan 8.270 nan 0.000 0.570 138 K N 1.170 121.533 120.400 -0.061 0.000 2.515 138 K HA -0.097 4.223 4.320 0.000 0.000 0.196 138 K C 0.049 176.508 176.600 -0.235 0.000 1.038 138 K CA 1.025 57.229 56.287 -0.138 0.000 0.967 138 K CB 0.355 32.760 32.500 -0.159 0.000 0.780 138 K HN 0.582 nan 8.250 nan 0.000 0.483 139 D N 0.013 120.332 120.400 -0.136 0.000 2.368 139 D HA 0.040 4.680 4.640 0.000 0.000 0.218 139 D C 0.101 176.358 176.300 -0.070 0.000 1.112 139 D CA -0.041 53.854 54.000 -0.175 0.000 0.834 139 D CB 0.084 40.867 40.800 -0.028 0.000 0.953 139 D HN 0.024 nan 8.370 nan 0.000 0.505 140 L N 0.557 121.778 121.223 -0.002 0.000 2.386 140 L HA 0.475 4.815 4.340 0.000 0.000 0.271 140 L C -0.478 176.432 176.870 0.067 0.000 0.993 140 L CA -1.037 53.835 54.840 0.054 0.000 0.819 140 L CB 2.711 44.786 42.059 0.026 0.000 1.294 140 L HN -0.200 nan 8.230 nan 0.000 0.414 141 I N 4.413 125.028 120.570 0.075 0.000 2.291 141 I HA 0.271 4.442 4.170 0.000 0.000 0.290 141 I C -0.334 175.798 176.117 0.025 0.000 1.050 141 I CA -0.201 61.130 61.300 0.052 0.000 1.245 141 I CB 0.847 38.852 38.000 0.009 0.000 1.405 141 I HN 0.310 nan 8.210 nan 0.000 0.478 142 L N 7.254 128.480 121.223 0.006 0.000 2.292 142 L HA 0.464 4.805 4.340 0.000 0.000 0.284 142 L C -0.169 176.688 176.870 -0.021 0.000 1.065 142 L CA -0.446 54.384 54.840 -0.017 0.000 0.806 142 L CB 0.988 43.028 42.059 -0.032 0.000 1.175 142 L HN 0.578 nan 8.230 nan 0.000 0.431 143 Q N 1.184 120.966 119.800 -0.030 0.000 2.433 143 Q HA 0.631 4.971 4.340 0.000 0.000 0.279 143 Q C 0.394 176.363 176.000 -0.051 0.000 1.105 143 Q CA -0.256 55.523 55.803 -0.039 0.000 0.815 143 Q CB 2.506 31.220 28.738 -0.041 0.000 1.403 143 Q HN 0.805 nan 8.270 nan 0.000 0.435 144 G N 1.600 110.369 108.800 -0.053 0.000 2.574 144 G HA2 -0.311 3.649 3.960 0.000 0.000 0.286 144 G HA3 -0.311 3.649 3.960 0.000 0.000 0.286 144 G C -0.080 174.791 174.900 -0.049 0.000 1.212 144 G CA 0.369 45.436 45.100 -0.055 0.000 0.979 144 G HN 0.747 nan 8.290 nan 0.000 0.557 145 D N 2.007 122.376 120.400 -0.051 0.000 2.340 145 D HA 0.420 5.060 4.640 0.000 0.000 0.220 145 D C 1.420 177.690 176.300 -0.050 0.000 1.039 145 D CA 0.917 54.890 54.000 -0.045 0.000 0.866 145 D CB -0.216 40.559 40.800 -0.042 0.000 0.913 145 D HN 0.850 nan 8.370 nan 0.000 0.523 146 A N 1.010 123.794 122.820 -0.060 0.000 2.477 146 A HA 0.419 4.739 4.320 0.000 0.000 0.246 146 A C 0.761 178.305 177.584 -0.068 0.000 1.078 146 A CA 0.035 52.028 52.037 -0.074 0.000 0.770 146 A CB 0.140 19.087 19.000 -0.090 0.000 1.011 146 A HN 0.147 nan 8.150 nan 0.000 0.494 147 T N -0.368 114.141 114.554 -0.075 0.000 2.906 147 T HA 0.812 5.162 4.350 0.000 0.000 0.295 147 T C -0.059 174.591 174.700 -0.084 0.000 1.061 147 T CA -0.040 62.023 62.100 -0.061 0.000 1.000 147 T CB 1.617 70.462 68.868 -0.038 0.000 1.103 147 T HN 1.102 nan 8.240 nan 0.000 0.486 148 T N -2.558 111.961 114.554 -0.057 0.000 2.724 148 T HA 0.756 5.107 4.350 0.000 0.000 0.274 148 T C 1.316 176.028 174.700 0.020 0.000 0.984 148 T CA -0.131 61.944 62.100 -0.043 0.000 1.024 148 T CB 0.949 69.811 68.868 -0.011 0.000 1.320 148 T HN 1.951 nan 8.240 nan 0.000 0.555 149 G N 0.448 109.295 108.800 0.079 0.000 2.377 149 G HA2 -0.293 3.667 3.960 0.000 0.000 0.250 149 G HA3 -0.293 3.667 3.960 0.000 0.000 0.250 149 G C 0.411 175.352 174.900 0.068 0.000 1.039 149 G CA 0.490 45.637 45.100 0.078 0.000 0.625 149 G HN 1.183 nan 8.290 nan 0.000 0.526 150 T N 1.972 116.556 114.554 0.050 0.000 2.771 150 T HA 0.410 4.760 4.350 0.000 0.000 0.277 150 T C 0.703 175.443 174.700 0.066 0.000 0.919 150 T CA 0.924 63.051 62.100 0.046 0.000 1.163 150 T CB 0.442 69.327 68.868 0.028 0.000 0.876 150 T HN 0.479 nan 8.240 nan 0.000 0.545 151 D N 2.276 122.716 120.400 0.068 0.000 3.076 151 D HA -0.207 4.433 4.640 0.000 0.000 0.218 151 D C 1.164 177.528 176.300 0.106 0.000 1.156 151 D CA 1.326 55.372 54.000 0.077 0.000 0.921 151 D CB -1.041 39.803 40.800 0.073 0.000 1.113 151 D HN 1.128 nan 8.370 nan 0.000 0.418 152 G N -0.522 108.352 108.800 0.123 0.000 2.143 152 G HA2 -0.317 3.644 3.960 0.000 0.000 0.248 152 G HA3 -0.317 3.644 3.960 0.000 0.000 0.248 152 G C 0.156 175.229 174.900 0.288 0.000 0.991 152 G CA 0.630 45.833 45.100 0.170 0.000 0.689 152 G HN 0.441 nan 8.290 nan 0.000 0.522 153 N N -0.813 118.030 118.700 0.238 0.000 2.432 153 N HA 0.715 5.455 4.740 0.000 0.000 0.292 153 N C -0.662 174.867 175.510 0.031 0.000 1.193 153 N CA -0.792 52.402 53.050 0.240 0.000 0.878 153 N CB 1.662 40.237 38.487 0.145 0.000 1.252 153 N HN 0.281 nan 8.380 nan 0.000 0.520 154 L N 0.970 122.051 121.223 -0.237 0.000 2.280 154 L HA 0.388 4.728 4.340 0.000 0.000 0.287 154 L C -0.555 176.185 176.870 -0.216 0.000 1.023 154 L CA -0.239 54.330 54.840 -0.450 0.000 0.819 154 L CB 0.608 42.026 42.059 -1.069 0.000 1.212 154 L HN 0.313 nan 8.230 nan 0.000 0.420 155 E N 6.128 126.245 120.200 -0.139 0.000 2.046 155 E HA 0.173 4.523 4.350 0.000 0.000 0.279 155 E C 0.778 177.321 176.600 -0.095 0.000 0.989 155 E CA -0.141 56.213 56.400 -0.077 0.000 0.798 155 E CB 1.525 31.201 29.700 -0.040 0.000 1.086 155 E HN 0.775 nan 8.360 nan 0.000 0.399 156 L N 1.523 122.688 121.223 -0.096 0.000 2.156 156 L HA -0.082 4.258 4.340 0.000 0.000 0.208 156 L C 1.317 178.145 176.870 -0.070 0.000 1.095 156 L CA 1.089 55.868 54.840 -0.102 0.000 0.770 156 L CB -0.122 41.868 42.059 -0.116 0.000 0.914 156 L HN 0.413 nan 8.230 nan 0.000 0.439 157 T N -3.583 110.943 114.554 -0.045 0.000 2.926 157 T HA 0.338 4.688 4.350 0.000 0.000 0.289 157 T C -0.137 174.549 174.700 -0.024 0.000 1.054 157 T CA -0.912 61.167 62.100 -0.034 0.000 1.015 157 T CB 2.088 70.943 68.868 -0.022 0.000 1.167 157 T HN -0.052 nan 8.240 nan 0.000 0.526 158 R N 0.411 120.898 120.500 -0.022 0.000 2.484 158 R HA 0.470 4.810 4.340 0.000 0.000 0.293 158 R C -1.049 175.248 176.300 -0.005 0.000 1.023 158 R CA -0.194 55.896 56.100 -0.016 0.000 1.037 158 R CB 0.096 30.385 30.300 -0.019 0.000 0.951 158 R HN 0.528 nan 8.270 nan 0.000 0.418 159 V N 4.206 124.119 119.914 -0.002 0.000 2.735 159 V HA 0.337 4.457 4.120 0.000 0.000 0.310 159 V C -0.363 175.734 176.094 0.005 0.000 1.061 159 V CA -0.457 61.847 62.300 0.007 0.000 0.913 159 V CB 2.338 34.169 31.823 0.014 0.000 1.005 159 V HN 1.054 nan 8.190 nan 0.000 0.428 160 S N 3.926 119.631 115.700 0.007 0.000 2.645 160 S HA 0.261 4.731 4.470 0.000 0.000 0.266 160 S C 1.272 175.877 174.600 0.009 0.000 1.258 160 S CA 0.153 58.356 58.200 0.005 0.000 0.990 160 S CB 1.346 64.549 63.200 0.005 0.000 0.967 160 S HN 0.854 nan 8.310 nan 0.000 0.556 161 S N 1.714 117.418 115.700 0.007 0.000 2.420 161 S HA -0.218 4.252 4.470 0.000 0.000 0.237 161 S C 1.677 176.285 174.600 0.013 0.000 1.023 161 S CA 1.801 60.006 58.200 0.009 0.000 0.991 161 S CB -0.962 62.242 63.200 0.007 0.000 0.792 161 S HN 0.961 nan 8.310 nan 0.000 0.488 162 N N 0.672 119.380 118.700 0.013 0.000 2.416 162 N HA 0.201 4.941 4.740 0.000 0.000 0.177 162 N C 1.141 176.663 175.510 0.019 0.000 1.036 162 N CA 1.128 54.187 53.050 0.015 0.000 0.901 162 N CB -0.269 38.226 38.487 0.014 0.000 0.976 162 N HN 0.403 nan 8.380 nan 0.000 0.444 163 G N -1.517 107.295 108.800 0.020 0.000 2.229 163 G HA2 -0.214 3.747 3.960 0.000 0.000 0.189 163 G HA3 -0.214 3.747 3.960 0.000 0.000 0.189 163 G C -0.157 174.760 174.900 0.027 0.000 1.000 163 G CA 0.021 45.136 45.100 0.026 0.000 0.663 163 G HN 0.486 nan 8.290 nan 0.000 0.493 164 S N 3.203 118.917 115.700 0.023 0.000 2.528 164 S HA 0.566 5.036 4.470 0.000 0.000 0.277 164 S C -1.528 173.085 174.600 0.022 0.000 1.297 164 S CA -0.834 57.381 58.200 0.025 0.000 1.052 164 S CB 1.172 64.385 63.200 0.021 0.000 0.917 164 S HN 0.336 nan 8.310 nan 0.000 0.492 165 P HA 0.099 nan 4.420 nan 0.000 0.270 165 P C -0.993 176.315 177.300 0.013 0.000 1.223 165 P CA -0.275 62.840 63.100 0.024 0.000 0.785 165 P CB 0.477 32.200 31.700 0.038 0.000 0.923 166 Q N 0.045 119.846 119.800 0.003 0.000 2.348 166 Q HA 0.531 4.871 4.340 0.000 0.000 0.271 166 Q C 0.555 176.545 176.000 -0.017 0.000 1.067 166 Q CA -0.646 55.151 55.803 -0.009 0.000 0.839 166 Q CB 1.848 30.578 28.738 -0.014 0.000 1.354 166 Q HN 0.572 nan 8.270 nan 0.000 0.447 167 G N -0.106 108.674 108.800 -0.032 0.000 2.616 167 G HA2 0.281 4.241 3.960 0.000 0.000 0.268 167 G HA3 0.281 4.241 3.960 0.000 0.000 0.268 167 G C -0.094 174.776 174.900 -0.049 0.000 1.213 167 G CA -0.268 44.802 45.100 -0.050 0.000 0.926 167 G HN 0.640 nan 8.290 nan 0.000 0.523 168 S N -1.612 114.054 115.700 -0.057 0.000 3.462 168 S HA -0.187 4.283 4.470 0.000 0.000 0.370 168 S C 0.652 175.226 174.600 -0.044 0.000 1.028 168 S CA 1.048 59.217 58.200 -0.052 0.000 1.119 168 S CB -1.336 61.832 63.200 -0.054 0.000 0.906 168 S HN 1.006 nan 8.310 nan 0.000 0.471 169 S N -0.343 115.333 115.700 -0.039 0.000 2.608 169 S HA 0.779 5.249 4.470 0.000 0.000 0.291 169 S C -0.279 174.295 174.600 -0.044 0.000 1.146 169 S CA -0.466 57.711 58.200 -0.038 0.000 1.043 169 S CB 1.469 64.650 63.200 -0.031 0.000 1.037 169 S HN 0.297 nan 8.310 nan 0.000 0.520 170 V N 2.145 122.028 119.914 -0.052 0.000 2.932 170 V HA 0.866 4.986 4.120 0.000 0.000 0.307 170 V C 0.195 176.247 176.094 -0.071 0.000 1.147 170 V CA -0.157 62.103 62.300 -0.066 0.000 0.951 170 V CB 2.048 33.824 31.823 -0.079 0.000 1.031 170 V HN 1.106 nan 8.190 nan 0.000 0.426 171 G N 3.471 112.222 108.800 -0.082 0.000 2.732 171 G HA2 0.779 4.739 3.960 0.000 0.000 0.296 171 G HA3 0.779 4.739 3.960 0.000 0.000 0.296 171 G C -1.730 173.116 174.900 -0.090 0.000 1.448 171 G CA -0.764 44.288 45.100 -0.081 0.000 0.911 171 G HN 0.600 nan 8.290 nan 0.000 0.528 172 R N -0.607 119.849 120.500 -0.074 0.000 2.774 172 R HA 0.816 5.157 4.340 0.000 0.000 0.272 172 R C -0.998 175.283 176.300 -0.031 0.000 1.000 172 R CA -0.864 55.213 56.100 -0.038 0.000 0.906 172 R CB 2.663 32.966 30.300 0.005 0.000 1.227 172 R HN 0.895 nan 8.270 nan 0.000 0.468 173 A N 2.247 125.048 122.820 -0.031 0.000 2.381 173 A HA 0.698 5.018 4.320 0.000 0.000 0.299 173 A C -1.505 176.112 177.584 0.054 0.000 1.049 173 A CA -0.544 51.483 52.037 -0.016 0.000 0.715 173 A CB 0.883 19.830 19.000 -0.089 0.000 1.222 173 A HN 0.396 nan 8.150 nan 0.000 0.428 174 L N 1.565 122.861 121.223 0.122 0.000 2.341 174 L HA 0.619 4.959 4.340 0.000 0.000 0.267 174 L C -0.400 176.601 176.870 0.218 0.000 1.009 174 L CA -0.411 54.517 54.840 0.146 0.000 0.819 174 L CB 1.584 43.675 42.059 0.052 0.000 1.323 174 L HN 0.694 nan 8.230 nan 0.000 0.425 175 F N 0.473 120.448 119.950 0.042 0.000 2.412 175 F HA 0.146 4.673 4.527 0.000 0.000 0.348 175 F C 1.008 176.768 175.800 -0.067 0.000 1.102 175 F CA -0.124 57.789 58.000 -0.145 0.000 1.196 175 F CB 0.645 39.313 39.000 -0.554 0.000 1.144 175 F HN 0.499 nan 8.300 nan 0.000 0.541 176 Y N 4.470 124.322 120.300 -0.747 0.000 2.128 176 Y HA -0.024 4.526 4.550 0.000 0.000 0.284 176 Y C 1.213 176.829 175.900 -0.473 0.000 1.154 176 Y CA 1.535 59.303 58.100 -0.553 0.000 1.149 176 Y CB -0.477 37.651 38.460 -0.553 0.000 0.976 176 Y HN 0.581 nan 8.280 nan 0.000 0.505 177 A N 1.228 123.743 122.820 -0.507 0.000 2.401 177 A HA 0.340 4.660 4.320 0.000 0.000 0.259 177 A C -2.385 175.222 177.584 0.037 0.000 1.103 177 A CA -1.439 50.527 52.037 -0.119 0.000 0.789 177 A CB -0.495 18.561 19.000 0.094 0.000 1.035 177 A HN 0.198 nan 8.150 nan 0.000 0.491 178 P HA 0.202 nan 4.420 nan 0.000 0.266 178 P C -0.749 176.783 177.300 0.387 0.000 1.193 178 P CA 0.067 63.269 63.100 0.170 0.000 0.770 178 P CB 0.463 32.211 31.700 0.079 0.000 0.836 179 V N 2.533 122.665 119.914 0.363 0.000 2.495 179 V HA 0.197 4.317 4.120 0.000 0.000 0.298 179 V C 0.050 176.216 176.094 0.120 0.000 1.031 179 V CA -0.492 61.988 62.300 0.300 0.000 0.871 179 V CB 1.294 33.248 31.823 0.219 0.000 0.988 179 V HN 0.575 nan 8.190 nan 0.000 0.432 180 H N 3.684 122.546 119.070 -0.346 0.000 3.008 180 H HA 0.272 4.828 4.556 0.000 0.000 0.268 180 H C 0.855 175.949 175.328 -0.390 0.000 1.323 180 H CA -0.484 54.978 56.048 -0.977 0.000 1.401 180 H CB 0.872 29.836 29.762 -1.330 0.000 1.556 180 H HN 0.669 nan 8.280 nan 0.000 0.502 181 I N 5.853 126.367 120.570 -0.094 0.000 2.761 181 I HA -0.041 4.129 4.170 0.000 0.000 0.261 181 I C -0.022 176.202 176.117 0.180 0.000 1.198 181 I CA 0.476 61.821 61.300 0.075 0.000 1.482 181 I CB 0.044 38.105 38.000 0.103 0.000 1.100 181 I HN 0.555 nan 8.210 nan 0.000 0.445 182 W N -0.404 120.871 121.300 -0.043 0.000 3.074 182 W HA 0.622 5.283 4.660 0.000 0.000 0.332 182 W C -1.276 175.157 176.519 -0.144 0.000 1.253 182 W CA -0.819 56.496 57.345 -0.050 0.000 1.180 182 W CB 0.727 30.212 29.460 0.042 0.000 1.445 182 W HN -0.148 nan 8.180 nan 0.000 0.573 183 E N 0.400 120.814 120.200 0.356 0.000 2.388 183 E HA 0.240 4.590 4.350 0.000 0.000 0.289 183 E C -0.277 176.522 176.600 0.331 0.000 0.944 183 E CA -0.374 56.152 56.400 0.210 0.000 0.792 183 E CB 2.452 32.048 29.700 -0.173 0.000 1.239 183 E HN 0.351 nan 8.360 nan 0.000 0.412 184 S N 1.032 116.960 115.700 0.379 0.000 2.420 184 S HA -0.159 4.311 4.470 0.000 0.000 0.237 184 S C 1.496 176.174 174.600 0.131 0.000 1.023 184 S CA 1.767 60.113 58.200 0.244 0.000 0.991 184 S CB -0.105 63.237 63.200 0.236 0.000 0.792 184 S HN 0.591 nan 8.310 nan 0.000 0.488 185 S N 0.449 116.212 115.700 0.105 0.000 2.575 185 S HA 0.510 4.980 4.470 0.000 0.000 0.215 185 S C 0.515 175.140 174.600 0.042 0.000 0.966 185 S CA -0.080 58.159 58.200 0.065 0.000 0.911 185 S CB 0.044 63.281 63.200 0.061 0.000 0.780 185 S HN 0.419 nan 8.310 nan 0.000 0.514 186 A N 1.226 124.072 122.820 0.042 0.000 2.363 186 A HA 0.624 4.944 4.320 0.000 0.000 0.270 186 A C 1.161 178.760 177.584 0.024 0.000 1.121 186 A CA -0.591 51.460 52.037 0.022 0.000 0.800 186 A CB 0.522 19.529 19.000 0.013 0.000 1.052 186 A HN 0.178 nan 8.150 nan 0.000 0.493 187 V N 2.486 122.407 119.914 0.013 0.000 2.407 187 V HA -0.036 4.084 4.120 0.000 0.000 0.245 187 V C 0.539 176.632 176.094 -0.001 0.000 1.041 187 V CA 1.501 63.805 62.300 0.006 0.000 1.040 187 V CB -0.373 31.452 31.823 0.003 0.000 0.671 187 V HN 0.613 nan 8.190 nan 0.000 0.455 188 V N -0.914 119.000 119.914 -0.001 0.000 2.808 188 V HA 0.852 4.972 4.120 0.000 0.000 0.308 188 V C -0.626 175.473 176.094 0.007 0.000 1.099 188 V CA -0.374 61.921 62.300 -0.009 0.000 0.920 188 V CB 1.608 33.416 31.823 -0.026 0.000 1.014 188 V HN 0.234 nan 8.190 nan 0.000 0.425 189 A N 2.927 125.766 122.820 0.032 0.000 2.393 189 A HA 1.021 5.341 4.320 0.000 0.000 0.306 189 A C -0.336 177.305 177.584 0.095 0.000 1.050 189 A CA -0.136 51.948 52.037 0.079 0.000 0.724 189 A CB 1.954 21.049 19.000 0.158 0.000 1.248 189 A HN 1.487 nan 8.150 nan 0.000 0.424 190 S N 0.473 116.234 115.700 0.102 0.000 2.596 190 S HA 0.914 5.384 4.470 0.000 0.000 0.270 190 S C -0.835 173.845 174.600 0.133 0.000 1.155 190 S CA -0.612 57.630 58.200 0.070 0.000 0.827 190 S CB 1.333 64.500 63.200 -0.054 0.000 1.130 190 S HN 1.914 nan 8.310 nan 0.000 0.467 191 F N -1.081 118.872 119.950 0.006 0.000 2.668 191 F HA 0.908 5.435 4.527 0.000 0.000 0.309 191 F C -1.255 174.432 175.800 -0.188 0.000 1.117 191 F CA -0.820 57.075 58.000 -0.176 0.000 0.951 191 F CB 1.292 40.232 39.000 -0.100 0.000 1.323 191 F HN 0.950 nan 8.300 nan 0.000 0.451 192 E N 1.891 122.003 120.200 -0.146 0.000 2.343 192 E HA 0.816 5.167 4.350 0.000 0.000 0.278 192 E C -2.084 174.396 176.600 -0.201 0.000 0.910 192 E CA -1.361 54.914 56.400 -0.209 0.000 0.757 192 E CB 2.236 31.794 29.700 -0.236 0.000 1.218 192 E HN 1.194 nan 8.360 nan 0.000 0.435 193 A N 2.040 124.729 122.820 -0.219 0.000 2.414 193 A HA 0.789 5.109 4.320 0.000 0.000 0.306 193 A C -0.899 176.559 177.584 -0.211 0.000 1.054 193 A CA -0.628 51.333 52.037 -0.126 0.000 0.724 193 A CB 2.199 20.973 19.000 -0.376 0.000 1.267 193 A HN 0.545 nan 8.150 nan 0.000 0.418 194 T N 1.760 116.350 114.554 0.061 0.000 2.952 194 T HA 0.715 5.065 4.350 0.000 0.000 0.305 194 T C -1.117 173.823 174.700 0.400 0.000 1.064 194 T CA -0.212 61.953 62.100 0.109 0.000 1.008 194 T CB 0.911 69.868 68.868 0.147 0.000 1.078 194 T HN 1.159 nan 8.240 nan 0.000 0.459 195 F N -0.699 119.400 119.950 0.249 0.000 2.628 195 F HA 0.766 5.293 4.527 0.000 0.000 0.309 195 F C -0.371 175.597 175.800 0.280 0.000 1.108 195 F CA -1.141 57.050 58.000 0.318 0.000 0.971 195 F CB 0.916 40.073 39.000 0.262 0.000 1.279 195 F HN 0.556 nan 8.300 nan 0.000 0.441 196 T N 0.744 115.546 114.554 0.414 0.000 2.895 196 T HA 0.848 5.198 4.350 0.000 0.000 0.283 196 T C -0.933 173.976 174.700 0.349 0.000 1.014 196 T CA -0.553 61.650 62.100 0.171 0.000 1.037 196 T CB 1.688 70.603 68.868 0.079 0.000 1.006 196 T HN 0.944 nan 8.240 nan 0.000 0.468 197 F N 0.213 120.301 119.950 0.230 0.000 2.629 197 F HA 0.802 5.329 4.527 0.000 0.000 0.316 197 F C -1.672 174.253 175.800 0.208 0.000 1.081 197 F CA -1.885 56.263 58.000 0.247 0.000 0.954 197 F CB 1.742 40.934 39.000 0.320 0.000 1.337 197 F HN 0.667 nan 8.300 nan 0.000 0.474 198 L N 3.343 124.784 121.223 0.364 0.000 2.415 198 L HA 0.582 4.922 4.340 0.000 0.000 0.268 198 L C -1.672 175.390 176.870 0.320 0.000 0.984 198 L CA -0.485 54.518 54.840 0.272 0.000 0.853 198 L CB 1.282 43.445 42.059 0.173 0.000 1.215 198 L HN 0.708 nan 8.230 nan 0.000 0.419 199 I N 5.134 125.937 120.570 0.387 0.000 2.355 199 I HA 0.386 4.556 4.170 0.000 0.000 0.288 199 I C -0.425 175.817 176.117 0.208 0.000 0.999 199 I CA -0.395 61.087 61.300 0.303 0.000 1.163 199 I CB 1.720 39.942 38.000 0.370 0.000 1.316 199 I HN 0.458 nan 8.210 nan 0.000 0.454 200 K N 4.877 125.366 120.400 0.148 0.000 2.471 200 K HA 0.511 4.831 4.320 0.000 0.000 0.252 200 K C -1.271 175.380 176.600 0.085 0.000 0.938 200 K CA -0.359 55.989 56.287 0.102 0.000 0.796 200 K CB 2.036 34.591 32.500 0.091 0.000 1.161 200 K HN 0.528 nan 8.250 nan 0.000 0.425 201 S N 3.757 119.499 115.700 0.070 0.000 2.501 201 S HA 0.475 4.945 4.470 0.000 0.000 0.301 201 S C -2.061 172.575 174.600 0.061 0.000 1.096 201 S CA -1.811 56.434 58.200 0.074 0.000 1.063 201 S CB 1.326 64.573 63.200 0.078 0.000 1.042 201 S HN 0.564 nan 8.310 nan 0.000 0.494 202 P HA 0.137 nan 4.420 nan 0.000 0.231 202 P C -0.425 176.910 177.300 0.059 0.000 1.168 202 P CA 0.539 63.672 63.100 0.054 0.000 0.779 202 P CB 0.068 31.799 31.700 0.052 0.000 0.844 203 D N -2.040 118.410 120.400 0.082 0.000 2.689 203 D HA 0.098 4.739 4.640 0.000 0.000 0.255 203 D C 1.018 177.363 176.300 0.075 0.000 1.113 203 D CA -0.523 53.534 54.000 0.095 0.000 1.115 203 D CB -0.102 40.789 40.800 0.152 0.000 1.334 203 D HN -0.174 nan 8.370 nan 0.000 0.621 204 S N -1.655 114.091 115.700 0.077 0.000 2.442 204 S HA -0.151 4.319 4.470 0.000 0.000 0.236 204 S C 0.072 174.535 174.600 -0.228 0.000 1.007 204 S CA 0.836 59.001 58.200 -0.058 0.000 0.965 204 S CB -0.819 62.354 63.200 -0.045 0.000 0.773 204 S HN 0.567 nan 8.310 nan 0.000 0.504 205 H N 1.856 120.878 119.070 -0.081 0.000 2.970 205 H HA 0.503 5.059 4.556 0.000 0.000 0.315 205 H C -2.836 172.488 175.328 -0.007 0.000 0.992 205 H CA -2.044 53.902 56.048 -0.171 0.000 1.363 205 H CB 1.158 30.510 29.762 -0.682 0.000 1.532 205 H HN 0.178 nan 8.280 nan 0.000 0.514 206 P HA 0.369 nan 4.420 nan 0.000 0.269 206 P C -0.714 176.706 177.300 0.200 0.000 1.215 206 P CA -0.216 62.969 63.100 0.142 0.000 0.780 206 P CB 1.438 33.190 31.700 0.087 0.000 0.898 207 A N 1.541 124.461 122.820 0.167 0.000 2.594 207 A HA 0.371 4.691 4.320 0.000 0.000 0.296 207 A C -0.095 177.545 177.584 0.092 0.000 1.056 207 A CA -0.486 51.636 52.037 0.140 0.000 0.693 207 A CB 0.778 19.793 19.000 0.024 0.000 1.278 207 A HN 0.475 nan 8.150 nan 0.000 0.408 208 D N 0.022 120.468 120.400 0.076 0.000 2.470 208 D HA 0.406 5.046 4.640 0.000 0.000 0.238 208 D C 0.798 177.168 176.300 0.118 0.000 1.054 208 D CA 1.566 55.626 54.000 0.100 0.000 0.896 208 D CB 1.416 42.250 40.800 0.058 0.000 1.118 208 D HN 1.279 nan 8.370 nan 0.000 0.497 209 G N 0.438 109.292 108.800 0.091 0.000 2.356 209 G HA2 0.264 4.224 3.960 0.000 0.000 0.300 209 G HA3 0.264 4.224 3.960 0.000 0.000 0.300 209 G C -1.871 173.045 174.900 0.027 0.000 1.331 209 G CA -0.855 44.298 45.100 0.088 0.000 0.905 209 G HN 0.014 nan 8.290 nan 0.000 0.587 210 I N 0.241 120.802 120.570 -0.014 0.000 2.730 210 I HA 0.738 4.908 4.170 0.000 0.000 0.298 210 I C 0.192 176.274 176.117 -0.058 0.000 1.089 210 I CA -0.991 60.264 61.300 -0.076 0.000 1.041 210 I CB 2.251 40.170 38.000 -0.135 0.000 1.235 210 I HN 1.055 nan 8.210 nan 0.000 0.423 211 A N 4.558 127.339 122.820 -0.065 0.000 2.475 211 A HA 0.729 5.049 4.320 0.000 0.000 0.301 211 A C -1.573 176.028 177.584 0.029 0.000 1.059 211 A CA -0.411 51.643 52.037 0.028 0.000 0.710 211 A CB 1.502 20.527 19.000 0.041 0.000 1.288 211 A HN 0.565 nan 8.150 nan 0.000 0.408 212 F N 2.983 122.946 119.950 0.021 0.000 2.420 212 F HA 0.769 5.296 4.527 0.000 0.000 0.342 212 F C -0.829 175.038 175.800 0.111 0.000 1.113 212 F CA -1.256 56.725 58.000 -0.031 0.000 1.059 212 F CB 0.789 39.896 39.000 0.178 0.000 1.128 212 F HN 0.593 nan 8.300 nan 0.000 0.475 213 F N 4.836 124.275 119.950 -0.851 0.000 2.629 213 F HA 0.833 5.361 4.527 0.000 0.000 0.316 213 F C -1.921 173.464 175.800 -0.691 0.000 1.081 213 F CA -1.754 55.902 58.000 -0.573 0.000 0.954 213 F CB 1.162 39.954 39.000 -0.346 0.000 1.337 213 F HN 0.283 nan 8.300 nan 0.000 0.474 214 I N 2.142 122.562 120.570 -0.249 0.000 2.498 214 I HA 0.658 4.828 4.170 0.000 0.000 0.290 214 I C -0.678 175.460 176.117 0.035 0.000 1.032 214 I CA -0.511 60.640 61.300 -0.249 0.000 1.073 214 I CB 2.240 40.140 38.000 -0.166 0.000 1.251 214 I HN 0.921 nan 8.210 nan 0.000 0.426 215 S N 3.595 119.328 115.700 0.054 0.000 2.705 215 S HA 0.511 4.981 4.470 0.000 0.000 0.280 215 S C -1.054 173.586 174.600 0.067 0.000 1.174 215 S CA -1.166 57.101 58.200 0.112 0.000 0.823 215 S CB 1.387 64.708 63.200 0.202 0.000 1.162 215 S HN 0.638 nan 8.310 nan 0.000 0.487 216 N N 0.360 119.095 118.700 0.058 0.000 2.453 216 N HA 0.122 4.862 4.740 0.000 0.000 0.253 216 N C 1.166 176.691 175.510 0.025 0.000 1.252 216 N CA -0.392 52.684 53.050 0.044 0.000 0.917 216 N CB 0.365 38.872 38.487 0.033 0.000 1.117 216 N HN 0.684 nan 8.380 nan 0.000 0.442 217 I N 0.147 120.722 120.570 0.009 0.000 2.143 217 I HA -0.348 3.822 4.170 0.000 0.000 0.245 217 I C 1.228 177.316 176.117 -0.048 0.000 1.068 217 I CA 1.870 63.153 61.300 -0.027 0.000 1.326 217 I CB -0.406 37.563 38.000 -0.050 0.000 1.028 217 I HN 0.636 nan 8.210 nan 0.000 0.412 218 D N 0.046 120.420 120.400 -0.043 0.000 2.370 218 D HA 0.017 4.657 4.640 0.000 0.000 0.230 218 D C 0.623 176.900 176.300 -0.038 0.000 1.143 218 D CA -0.040 53.929 54.000 -0.050 0.000 0.834 218 D CB -0.251 40.518 40.800 -0.052 0.000 0.944 218 D HN -0.001 nan 8.370 nan 0.000 0.504 219 S N 0.174 115.862 115.700 -0.021 0.000 2.558 219 S HA 0.314 4.785 4.470 0.000 0.000 0.288 219 S C 0.051 174.620 174.600 -0.052 0.000 1.318 219 S CA -0.255 57.926 58.200 -0.031 0.000 1.056 219 S CB 0.194 63.397 63.200 0.004 0.000 0.853 219 S HN 0.474 nan 8.310 nan 0.000 0.505 220 S N 3.800 119.450 115.700 -0.084 0.000 2.564 220 S HA 0.534 5.004 4.470 0.000 0.000 0.274 220 S C -0.505 174.016 174.600 -0.131 0.000 1.124 220 S CA -1.012 57.134 58.200 -0.090 0.000 0.869 220 S CB 0.657 63.816 63.200 -0.068 0.000 1.105 220 S HN 0.661 nan 8.310 nan 0.000 0.472 221 I N 3.364 123.853 120.570 -0.135 0.000 2.752 221 I HA 0.107 4.277 4.170 0.000 0.000 0.286 221 I C -1.725 174.318 176.117 -0.124 0.000 1.180 221 I CA -1.016 60.189 61.300 -0.158 0.000 1.404 221 I CB -0.110 37.813 38.000 -0.129 0.000 1.389 221 I HN 0.474 nan 8.210 nan 0.000 0.549 222 P HA 0.036 nan 4.420 nan 0.000 0.269 222 P C -0.468 176.790 177.300 -0.069 0.000 1.209 222 P CA -0.372 62.674 63.100 -0.089 0.000 0.776 222 P CB 0.506 32.156 31.700 -0.083 0.000 0.876 223 S N 0.547 116.218 115.700 -0.049 0.000 2.525 223 S HA 0.360 4.830 4.470 0.000 0.000 0.285 223 S C 1.352 175.933 174.600 -0.032 0.000 1.283 223 S CA 0.175 58.351 58.200 -0.040 0.000 1.072 223 S CB -0.441 62.741 63.200 -0.031 0.000 0.867 223 S HN 1.004 nan 8.310 nan 0.000 0.492 224 G N 2.098 110.878 108.800 -0.034 0.000 2.143 224 G HA2 -0.310 3.651 3.960 0.000 0.000 0.248 224 G HA3 -0.310 3.651 3.960 0.000 0.000 0.248 224 G C 0.499 175.385 174.900 -0.025 0.000 0.991 224 G CA 0.218 45.302 45.100 -0.026 0.000 0.689 224 G HN 1.668 nan 8.290 nan 0.000 0.522 225 S N -0.011 115.665 115.700 -0.039 0.000 2.743 225 S HA 0.397 4.867 4.470 0.000 0.000 0.230 225 S C 1.170 175.745 174.600 -0.042 0.000 0.950 225 S CA 0.778 58.955 58.200 -0.038 0.000 0.976 225 S CB -0.170 62.985 63.200 -0.076 0.000 0.779 225 S HN 1.204 nan 8.310 nan 0.000 0.487 226 T N -1.039 113.492 114.554 -0.038 0.000 2.698 226 T HA 0.598 4.948 4.350 0.000 0.000 0.295 226 T C 1.360 176.045 174.700 -0.025 0.000 1.007 226 T CA -0.142 61.934 62.100 -0.039 0.000 0.980 226 T CB -0.314 68.529 68.868 -0.042 0.000 1.036 226 T HN 1.076 nan 8.240 nan 0.000 0.526 227 G N 1.752 110.535 108.800 -0.029 0.000 2.596 227 G HA2 -0.412 3.548 3.960 0.000 0.000 0.295 227 G HA3 -0.412 3.548 3.960 0.000 0.000 0.295 227 G C 0.825 175.734 174.900 0.016 0.000 1.240 227 G CA 1.061 46.148 45.100 -0.023 0.000 0.985 227 G HN 1.233 nan 8.290 nan 0.000 0.555 228 R N 0.286 120.810 120.500 0.039 0.000 2.261 228 R HA 0.071 4.411 4.340 0.000 0.000 0.236 228 R C 2.219 178.579 176.300 0.101 0.000 1.141 228 R CA 2.135 58.289 56.100 0.090 0.000 1.001 228 R CB -0.468 29.895 30.300 0.105 0.000 0.866 228 R HN 0.468 nan 8.270 nan 0.000 0.468 229 L N 1.220 122.490 121.223 0.079 0.000 2.611 229 L HA 0.225 4.565 4.340 0.000 0.000 0.229 229 L C 0.378 177.292 176.870 0.073 0.000 1.137 229 L CA -0.143 54.772 54.840 0.124 0.000 0.901 229 L CB -0.193 41.926 42.059 0.099 0.000 1.098 229 L HN 0.222 nan 8.230 nan 0.000 0.456 230 L N 0.736 121.975 121.223 0.027 0.000 3.991 230 L HA -0.319 4.021 4.340 0.000 0.000 0.437 230 L C 1.248 178.029 176.870 -0.147 0.000 1.138 230 L CA 0.548 55.366 54.840 -0.037 0.000 0.964 230 L CB -2.353 39.708 42.059 0.004 0.000 1.867 230 L HN 0.602 nan 8.230 nan 0.000 1.028 231 G N -1.142 107.565 108.800 -0.155 0.000 2.203 231 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 231 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 231 G C 0.659 175.328 174.900 -0.386 0.000 1.012 231 G CA 0.646 45.613 45.100 -0.223 0.000 0.749 231 G HN 0.479 nan 8.290 nan 0.000 0.512 232 L N -2.563 118.375 121.223 -0.474 0.000 2.526 232 L HA 0.469 4.809 4.340 0.000 0.000 0.210 232 L C 0.776 177.102 176.870 -0.908 0.000 1.048 232 L CA 0.112 54.435 54.840 -0.861 0.000 0.852 232 L CB 0.163 41.471 42.059 -1.253 0.000 1.128 232 L HN 0.120 nan 8.230 nan 0.000 0.482 233 F N 0.283 120.163 119.950 -0.117 0.000 2.507 233 F HA 0.398 4.925 4.527 0.000 0.000 0.327 233 F C -1.541 174.219 175.800 -0.067 0.000 1.068 233 F CA -2.286 55.666 58.000 -0.081 0.000 0.965 233 F CB 0.372 39.339 39.000 -0.055 0.000 1.192 233 F HN -0.286 nan 8.300 nan 0.000 0.476 234 P HA -0.015 nan 4.420 nan 0.000 0.219 234 P C -0.590 176.744 177.300 0.057 0.000 1.154 234 P CA 1.095 64.226 63.100 0.052 0.000 0.826 234 P CB 0.281 32.001 31.700 0.033 0.000 0.795 235 D N -1.468 118.977 120.400 0.075 0.000 2.614 235 D HA 0.500 5.140 4.640 0.000 0.000 0.264 235 D C -0.454 175.863 176.300 0.028 0.000 1.092 235 D CA -1.098 52.926 54.000 0.039 0.000 1.071 235 D CB 0.269 41.078 40.800 0.016 0.000 1.443 235 D HN -0.105 nan 8.370 nan 0.000 0.528 236 A N -0.121 122.697 122.820 -0.003 0.000 2.708 236 A HA 0.316 4.636 4.320 0.000 0.000 0.293 236 A C -0.300 177.244 177.584 -0.067 0.000 1.303 236 A CA -0.544 51.471 52.037 -0.036 0.000 0.949 236 A CB -1.362 17.633 19.000 -0.008 0.000 1.121 236 A HN 0.485 nan 8.150 nan 0.000 0.542 237 N N 0.000 118.657 118.700 -0.072 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 237 N CB 0.000 38.460 38.487 -0.044 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667