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 1qny_1_A 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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 D N 1.938 122.333 120.400 -0.009 0.000 2.382 2 D HA 0.445 5.086 4.640 0.001 0.000 0.240 2 D C -0.320 175.985 176.300 0.009 0.000 1.146 2 D CA 0.989 54.980 54.000 -0.014 0.000 0.897 2 D CB 0.745 41.510 40.800 -0.059 0.000 1.197 2 D HN 0.233 nan 8.370 nan 0.000 0.432 3 T N 2.478 117.043 114.554 0.019 0.000 2.756 3 T HA 0.444 4.794 4.350 0.001 0.000 0.290 3 T C 0.007 174.732 174.700 0.042 0.000 0.985 3 T CA -0.612 61.514 62.100 0.042 0.000 0.955 3 T CB 0.595 69.490 68.868 0.044 0.000 0.930 3 T HN 0.108 nan 8.240 nan 0.000 0.451 4 I N 3.671 124.280 120.570 0.065 0.000 2.465 4 I HA 0.490 4.661 4.170 0.001 0.000 0.291 4 I C -0.461 175.733 176.117 0.127 0.000 1.014 4 I CA -0.940 60.388 61.300 0.047 0.000 1.093 4 I CB 1.961 39.873 38.000 -0.146 0.000 1.267 4 I HN 0.307 nan 8.210 nan 0.000 0.431 5 V N 5.057 125.038 119.914 0.112 0.000 2.487 5 V HA 0.873 4.993 4.120 0.001 0.000 0.298 5 V C -0.041 176.137 176.094 0.141 0.000 1.028 5 V CA -0.374 62.009 62.300 0.138 0.000 0.860 5 V CB 1.786 33.678 31.823 0.115 0.000 0.991 5 V HN 0.938 nan 8.190 nan 0.000 0.427 6 A N 4.259 127.190 122.820 0.185 0.000 2.587 6 A HA 0.892 5.212 4.320 0.001 0.000 0.293 6 A C -1.495 176.225 177.584 0.226 0.000 1.087 6 A CA -0.564 51.586 52.037 0.188 0.000 0.692 6 A CB 2.195 21.279 19.000 0.139 0.000 1.291 6 A HN 0.587 nan 8.150 nan 0.000 0.407 7 V N 2.307 122.384 119.914 0.272 0.000 2.357 7 V HA 0.393 4.513 4.120 0.001 0.000 0.284 7 V C -0.101 176.090 176.094 0.162 0.000 1.018 7 V CA -0.324 62.117 62.300 0.237 0.000 0.841 7 V CB 1.089 33.096 31.823 0.306 0.000 0.991 7 V HN 0.971 nan 8.190 nan 0.000 0.437 8 E N 5.358 125.614 120.200 0.093 0.000 2.231 8 E HA 0.622 4.972 4.350 0.001 0.000 0.277 8 E C -1.351 175.194 176.600 -0.092 0.000 0.999 8 E CA -0.942 55.475 56.400 0.027 0.000 0.827 8 E CB 1.786 31.522 29.700 0.060 0.000 1.101 8 E HN 0.355 nan 8.360 nan 0.000 0.393 9 L N 3.279 124.403 121.223 -0.165 0.000 2.360 9 L HA 0.226 4.567 4.340 0.001 0.000 0.265 9 L C -0.603 176.234 176.870 -0.056 0.000 1.066 9 L CA -0.280 54.337 54.840 -0.371 0.000 0.929 9 L CB 0.662 42.346 42.059 -0.624 0.000 1.306 9 L HN 0.614 nan 8.230 nan 0.000 0.434 10 D N 0.800 121.149 120.400 -0.085 0.000 2.339 10 D HA 0.125 4.766 4.640 0.001 0.000 0.241 10 D C 1.243 177.576 176.300 0.055 0.000 1.183 10 D CA 0.057 53.992 54.000 -0.109 0.000 0.859 10 D CB 1.314 41.829 40.800 -0.476 0.000 1.067 10 D HN 0.581 nan 8.370 nan 0.000 0.484 11 T N 1.129 115.793 114.554 0.183 0.000 3.067 11 T HA 0.000 4.351 4.350 0.001 0.000 0.257 11 T C 0.634 175.427 174.700 0.155 0.000 1.105 11 T CA 0.234 62.436 62.100 0.171 0.000 1.104 11 T CB -0.090 68.878 68.868 0.168 0.000 0.925 11 T HN 0.337 nan 8.240 nan 0.000 0.498 12 Y N 3.575 123.906 120.300 0.052 0.000 2.328 12 Y HA 0.463 5.013 4.550 0.001 0.000 0.336 12 Y C -2.810 173.135 175.900 0.074 0.000 0.960 12 Y CA -3.066 55.053 58.100 0.031 0.000 1.134 12 Y CB 2.083 40.543 38.460 -0.001 0.000 1.166 12 Y HN -0.060 nan 8.280 nan 0.000 0.464 13 P HA 0.150 nan 4.420 nan 0.000 0.279 13 P C -1.391 175.889 177.300 -0.034 0.000 1.318 13 P CA -0.091 62.960 63.100 -0.081 0.000 0.819 13 P CB 0.350 31.935 31.700 -0.191 0.000 0.927 14 N N 1.801 120.582 118.700 0.135 0.000 2.949 14 N HA 0.070 4.811 4.740 0.001 0.000 0.243 14 N C 1.534 177.060 175.510 0.028 0.000 1.113 14 N CA -0.248 52.887 53.050 0.142 0.000 0.980 14 N CB 0.303 38.887 38.487 0.163 0.000 1.256 14 N HN 0.357 nan 8.380 nan 0.000 0.508 15 T N -2.329 112.212 114.554 -0.022 0.000 2.929 15 T HA -0.210 4.140 4.350 0.001 0.000 0.271 15 T C 1.294 175.971 174.700 -0.038 0.000 1.085 15 T CA 1.058 63.121 62.100 -0.061 0.000 1.125 15 T CB -0.116 68.706 68.868 -0.078 0.000 0.874 15 T HN 0.405 nan 8.240 nan 0.000 0.494 16 D N 2.552 122.946 120.400 -0.009 0.000 2.312 16 D HA -0.076 4.564 4.640 0.001 0.000 0.211 16 D C 1.672 177.963 176.300 -0.016 0.000 0.964 16 D CA 0.640 54.635 54.000 -0.008 0.000 0.877 16 D CB -0.509 40.295 40.800 0.007 0.000 0.924 16 D HN 0.783 nan 8.370 nan 0.000 0.515 17 I N -4.949 115.611 120.570 -0.015 0.000 3.856 17 I HA 0.606 4.776 4.170 0.001 0.000 0.330 17 I C 1.103 177.191 176.117 -0.049 0.000 1.546 17 I CA -0.183 61.100 61.300 -0.028 0.000 1.132 17 I CB 0.678 38.668 38.000 -0.017 0.000 1.157 17 I HN 0.025 nan 8.210 nan 0.000 0.440 18 G N 0.588 109.350 108.800 -0.062 0.000 2.176 18 G HA2 -0.232 3.729 3.960 0.001 0.000 0.232 18 G HA3 -0.232 3.729 3.960 0.001 0.000 0.232 18 G C -0.204 174.611 174.900 -0.142 0.000 0.986 18 G CA 0.025 45.070 45.100 -0.091 0.000 0.643 18 G HN 0.473 nan 8.290 nan 0.000 0.522 19 D N 1.970 122.285 120.400 -0.142 0.000 2.399 19 D HA 0.461 5.101 4.640 0.001 0.000 0.241 19 D C -1.634 174.425 176.300 -0.400 0.000 1.133 19 D CA -0.753 53.077 54.000 -0.284 0.000 0.890 19 D CB 0.926 41.665 40.800 -0.102 0.000 1.201 19 D HN 0.176 nan 8.370 nan 0.000 0.432 20 P HA 0.088 nan 4.420 nan 0.000 0.275 20 P C 0.054 176.924 177.300 -0.717 0.000 1.266 20 P CA -0.340 62.313 63.100 -0.745 0.000 0.793 20 P CB 0.401 31.405 31.700 -1.160 0.000 1.074 21 S N -0.969 114.329 115.700 -0.671 0.000 2.768 21 S HA 0.220 4.690 4.470 0.001 0.000 0.246 21 S C -0.351 174.131 174.600 -0.196 0.000 1.006 21 S CA -0.178 57.819 58.200 -0.338 0.000 1.075 21 S CB -1.491 61.624 63.200 -0.142 0.000 0.786 21 S HN 0.440 nan 8.310 nan 0.000 0.468 22 Y N -4.232 116.082 120.300 0.022 0.000 2.656 22 Y HA 0.744 5.295 4.550 0.001 0.000 0.334 22 Y C -3.535 172.488 175.900 0.205 0.000 1.179 22 Y CA -3.414 54.720 58.100 0.057 0.000 1.050 22 Y CB -0.283 38.206 38.460 0.050 0.000 1.308 22 Y HN -0.169 nan 8.280 nan 0.000 0.456 23 P HA 0.161 nan 4.420 nan 0.000 0.267 23 P C -0.833 176.835 177.300 0.613 0.000 1.200 23 P CA 0.811 64.106 63.100 0.324 0.000 0.772 23 P CB 0.251 31.969 31.700 0.030 0.000 0.855 24 H N 0.770 120.154 119.070 0.524 0.000 2.981 24 H HA 0.532 5.089 4.556 0.001 0.000 0.327 24 H C -0.863 174.668 175.328 0.338 0.000 1.342 24 H CA -1.089 55.250 56.048 0.486 0.000 1.123 24 H CB 0.578 30.543 29.762 0.338 0.000 1.851 24 H HN 0.287 nan 8.280 nan 0.000 0.531 25 I N -0.654 120.057 120.570 0.233 0.000 2.562 25 I HA 0.887 5.057 4.170 0.001 0.000 0.301 25 I C -0.145 176.058 176.117 0.142 0.000 1.003 25 I CA -0.831 60.468 61.300 -0.003 0.000 1.127 25 I CB 2.116 40.019 38.000 -0.162 0.000 1.304 25 I HN 0.779 nan 8.210 nan 0.000 0.446 26 G N 5.022 113.885 108.800 0.104 0.000 2.692 26 G HA2 0.675 4.636 3.960 0.001 0.000 0.291 26 G HA3 0.675 4.636 3.960 0.001 0.000 0.291 26 G C -1.514 173.443 174.900 0.095 0.000 1.423 26 G CA -0.829 44.349 45.100 0.130 0.000 0.843 26 G HN 0.632 nan 8.290 nan 0.000 0.486 27 I N 1.379 121.986 120.570 0.061 0.000 2.355 27 I HA 0.277 4.447 4.170 0.001 0.000 0.288 27 I C -1.102 175.016 176.117 0.003 0.000 0.999 27 I CA -0.732 60.608 61.300 0.066 0.000 1.163 27 I CB 1.869 39.919 38.000 0.084 0.000 1.316 27 I HN 0.201 nan 8.210 nan 0.000 0.454 28 D N 7.843 128.291 120.400 0.080 0.000 2.303 28 D HA 0.412 5.052 4.640 0.001 0.000 0.236 28 D C -0.331 176.039 176.300 0.118 0.000 1.068 28 D CA -0.180 53.865 54.000 0.074 0.000 0.830 28 D CB 2.272 43.191 40.800 0.199 0.000 1.109 28 D HN 0.161 nan 8.370 nan 0.000 0.496 29 I N 2.600 123.197 120.570 0.045 0.000 2.428 29 I HA 0.135 4.305 4.170 0.001 0.000 0.279 29 I C 0.820 176.983 176.117 0.077 0.000 1.040 29 I CA -0.419 60.936 61.300 0.092 0.000 1.171 29 I CB 0.528 38.586 38.000 0.096 0.000 1.312 29 I HN 0.444 nan 8.210 nan 0.000 0.470 30 K N 1.601 122.103 120.400 0.170 0.000 3.349 30 K HA -0.192 4.128 4.320 0.001 0.000 0.310 30 K C 0.236 176.850 176.600 0.024 0.000 1.267 30 K CA 1.009 57.404 56.287 0.181 0.000 0.920 30 K CB -0.848 31.711 32.500 0.098 0.000 1.240 30 K HN 0.639 nan 8.250 nan 0.000 0.453 31 S N -0.800 114.731 115.700 -0.283 0.000 2.537 31 S HA 0.310 4.781 4.470 0.001 0.000 0.271 31 S C 0.203 174.093 174.600 -1.184 0.000 1.148 31 S CA -0.329 57.427 58.200 -0.740 0.000 0.868 31 S CB 2.303 65.302 63.200 -0.335 0.000 1.115 31 S HN 0.055 nan 8.310 nan 0.000 0.461 32 V N 3.860 122.926 119.914 -1.413 0.000 2.970 32 V HA 0.188 4.309 4.120 0.001 0.000 0.260 32 V C 1.002 176.911 176.094 -0.309 0.000 1.100 32 V CA 1.272 63.100 62.300 -0.786 0.000 1.122 32 V CB -0.567 31.027 31.823 -0.382 0.000 0.721 32 V HN 0.726 nan 8.190 nan 0.000 0.483 33 R N 1.573 121.897 120.500 -0.294 0.000 2.429 33 R HA 0.237 4.578 4.340 0.001 0.000 0.302 33 R C 0.485 176.695 176.300 -0.150 0.000 1.268 33 R CA -0.076 55.924 56.100 -0.167 0.000 1.090 33 R CB 0.224 30.436 30.300 -0.146 0.000 1.102 33 R HN 0.357 nan 8.270 nan 0.000 0.522 34 S N 2.731 118.371 115.700 -0.100 0.000 2.599 34 S HA -0.059 4.412 4.470 0.001 0.000 0.303 34 S C 1.217 175.727 174.600 -0.149 0.000 1.267 34 S CA -0.008 58.138 58.200 -0.090 0.000 1.055 34 S CB 0.576 63.771 63.200 -0.008 0.000 0.790 34 S HN 0.441 nan 8.310 nan 0.000 0.500 35 K N 1.452 121.696 120.400 -0.259 0.000 2.296 35 K HA 0.126 4.446 4.320 0.001 0.000 0.200 35 K C 0.516 176.925 176.600 -0.318 0.000 1.048 35 K CA 0.916 56.961 56.287 -0.404 0.000 0.966 35 K CB -0.061 31.866 32.500 -0.955 0.000 0.754 35 K HN 0.555 nan 8.250 nan 0.000 0.466 36 K N -0.014 120.257 120.400 -0.215 0.000 2.557 36 K HA 0.180 4.500 4.320 0.001 0.000 0.261 36 K C -1.401 175.211 176.600 0.020 0.000 0.932 36 K CA -0.319 55.936 56.287 -0.054 0.000 0.829 36 K CB 1.688 34.201 32.500 0.022 0.000 1.358 36 K HN 0.027 nan 8.250 nan 0.000 0.430 37 T N -0.453 114.141 114.554 0.066 0.000 2.865 37 T HA 0.923 5.273 4.350 0.001 0.000 0.294 37 T C -1.240 173.560 174.700 0.167 0.000 1.119 37 T CA -0.814 61.366 62.100 0.133 0.000 1.007 37 T CB 1.812 70.747 68.868 0.111 0.000 1.225 37 T HN 0.669 nan 8.240 nan 0.000 0.515 38 A N 1.079 124.039 122.820 0.234 0.000 2.520 38 A HA 0.729 5.050 4.320 0.001 0.000 0.298 38 A C -0.463 177.321 177.584 0.332 0.000 1.051 38 A CA -1.015 51.158 52.037 0.227 0.000 0.690 38 A CB 1.545 20.639 19.000 0.158 0.000 1.281 38 A HN 1.064 nan 8.150 nan 0.000 0.402 39 K N 0.930 121.482 120.400 0.252 0.000 2.448 39 K HA 0.150 4.471 4.320 0.001 0.000 0.278 39 K C -1.168 175.605 176.600 0.289 0.000 1.009 39 K CA 0.216 56.596 56.287 0.156 0.000 0.995 39 K CB 0.402 32.697 32.500 -0.342 0.000 0.917 39 K HN 0.648 nan 8.250 nan 0.000 0.481 40 W N 5.630 127.014 121.300 0.139 0.000 2.554 40 W HA 0.309 4.969 4.660 0.001 0.000 0.324 40 W C -1.163 175.431 176.519 0.125 0.000 1.018 40 W CA -1.169 56.257 57.345 0.135 0.000 1.243 40 W CB 0.770 30.322 29.460 0.154 0.000 1.345 40 W HN 0.487 nan 8.180 nan 0.000 0.441 41 N N 7.002 125.736 118.700 0.057 0.000 2.895 41 N HA 0.022 4.762 4.740 0.001 0.000 0.277 41 N C 0.408 175.699 175.510 -0.366 0.000 1.185 41 N CA 0.015 52.984 53.050 -0.136 0.000 1.106 41 N CB 0.221 38.696 38.487 -0.019 0.000 1.422 41 N HN 0.462 nan 8.380 nan 0.000 0.521 42 M N 1.117 120.223 119.600 -0.825 0.000 2.249 42 M HA -0.024 4.457 4.480 0.001 0.000 0.340 42 M C -0.390 175.619 176.300 -0.485 0.000 1.166 42 M CA 0.687 55.428 55.300 -0.932 0.000 1.115 42 M CB 0.334 32.163 32.600 -1.285 0.000 1.606 42 M HN 0.289 nan 8.290 nan 0.000 0.448 43 Q N 3.843 123.333 119.800 -0.516 0.000 2.381 43 Q HA 0.247 4.587 4.340 0.001 0.000 0.263 43 Q C -0.657 175.183 176.000 -0.266 0.000 1.030 43 Q CA -0.612 54.875 55.803 -0.527 0.000 0.772 43 Q CB 0.990 29.178 28.738 -0.916 0.000 1.232 43 Q HN 0.598 nan 8.270 nan 0.000 0.476 44 N N 1.188 119.792 118.700 -0.161 0.000 2.411 44 N HA -0.032 4.708 4.740 0.001 0.000 0.265 44 N C 0.882 176.369 175.510 -0.038 0.000 1.266 44 N CA 1.896 54.910 53.050 -0.059 0.000 0.889 44 N CB 0.636 39.088 38.487 -0.058 0.000 1.069 44 N HN 0.924 nan 8.380 nan 0.000 0.476 45 G N 1.951 110.766 108.800 0.026 0.000 2.176 45 G HA2 -0.266 3.694 3.960 0.001 0.000 0.253 45 G HA3 -0.266 3.694 3.960 0.001 0.000 0.253 45 G C 0.041 174.959 174.900 0.031 0.000 0.979 45 G CA 0.462 45.580 45.100 0.031 0.000 0.641 45 G HN 0.602 nan 8.290 nan 0.000 0.530 46 K N 0.044 120.457 120.400 0.021 0.000 2.123 46 K HA 0.694 5.015 4.320 0.001 0.000 0.259 46 K C 0.351 177.056 176.600 0.174 0.000 0.960 46 K CA -0.656 55.655 56.287 0.041 0.000 0.872 46 K CB 1.938 34.369 32.500 -0.116 0.000 1.079 46 K HN 0.110 nan 8.250 nan 0.000 0.440 47 V N 2.583 122.565 119.914 0.112 0.000 2.455 47 V HA 0.445 4.566 4.120 0.001 0.000 0.273 47 V C 0.716 176.738 176.094 -0.120 0.000 1.045 47 V CA -0.233 62.058 62.300 -0.016 0.000 0.976 47 V CB 0.828 32.636 31.823 -0.025 0.000 0.993 47 V HN 0.828 nan 8.190 nan 0.000 0.475 48 G N 3.416 111.772 108.800 -0.740 0.000 2.597 48 G HA2 0.716 4.676 3.960 0.001 0.000 0.317 48 G HA3 0.716 4.676 3.960 0.001 0.000 0.317 48 G C -0.741 173.473 174.900 -1.144 0.000 1.230 48 G CA -0.488 43.870 45.100 -1.237 0.000 0.996 48 G HN 0.576 nan 8.290 nan 0.000 0.490 49 T N -0.230 113.906 114.554 -0.698 0.000 2.921 49 T HA 0.663 5.013 4.350 0.001 0.000 0.297 49 T C -0.386 174.040 174.700 -0.455 0.000 1.013 49 T CA -0.139 61.669 62.100 -0.486 0.000 0.990 49 T CB 1.692 70.327 68.868 -0.388 0.000 1.023 49 T HN 0.957 nan 8.240 nan 0.000 0.447 50 A N 2.902 125.331 122.820 -0.651 0.000 2.342 50 A HA 0.770 5.091 4.320 0.001 0.000 0.323 50 A C -0.942 176.237 177.584 -0.676 0.000 1.125 50 A CA -0.740 50.885 52.037 -0.687 0.000 0.785 50 A CB 0.805 19.205 19.000 -1.000 0.000 1.221 50 A HN 0.883 nan 8.150 nan 0.000 0.463 51 H N 1.569 120.529 119.070 -0.183 0.000 2.529 51 H HA 0.559 5.116 4.556 0.001 0.000 0.348 51 H C -1.369 173.930 175.328 -0.047 0.000 1.079 51 H CA -0.288 55.705 56.048 -0.091 0.000 1.198 51 H CB 1.635 31.359 29.762 -0.063 0.000 1.521 51 H HN 0.508 nan 8.280 nan 0.000 0.514 52 I N 4.609 125.240 120.570 0.102 0.000 2.498 52 I HA 0.345 4.516 4.170 0.001 0.000 0.290 52 I C 0.070 176.266 176.117 0.131 0.000 1.032 52 I CA -0.532 60.843 61.300 0.124 0.000 1.073 52 I CB 1.963 40.031 38.000 0.114 0.000 1.251 52 I HN 0.436 nan 8.210 nan 0.000 0.426 53 I N 2.904 123.518 120.570 0.073 0.000 2.865 53 I HA 0.725 4.895 4.170 0.001 0.000 0.302 53 I C -1.754 174.267 176.117 -0.160 0.000 1.140 53 I CA -1.024 60.231 61.300 -0.075 0.000 1.021 53 I CB 2.519 40.474 38.000 -0.075 0.000 1.233 53 I HN 0.633 nan 8.210 nan 0.000 0.427 54 Y N 3.840 123.786 120.300 -0.590 0.000 2.565 54 Y HA 0.546 5.096 4.550 0.001 0.000 0.330 54 Y C -2.015 173.621 175.900 -0.440 0.000 1.150 54 Y CA -0.659 57.112 58.100 -0.549 0.000 1.055 54 Y CB 1.914 39.869 38.460 -0.841 0.000 1.337 54 Y HN 0.971 nan 8.280 nan 0.000 0.457 55 N N 0.217 118.265 118.700 -1.087 0.000 2.331 55 N HA 0.326 5.067 4.740 0.001 0.000 0.280 55 N C -0.528 174.479 175.510 -0.837 0.000 1.155 55 N CA -0.243 52.392 53.050 -0.691 0.000 0.822 55 N CB 1.821 40.093 38.487 -0.359 0.000 1.619 55 N HN 0.478 nan 8.380 nan 0.000 0.476 56 S N -0.113 115.382 115.700 -0.342 0.000 2.507 56 S HA -0.065 4.405 4.470 0.001 0.000 0.235 56 S C 1.196 175.725 174.600 -0.119 0.000 0.988 56 S CA 0.732 58.857 58.200 -0.125 0.000 0.944 56 S CB -0.435 62.806 63.200 0.069 0.000 0.762 56 S HN 0.377 nan 8.310 nan 0.000 0.526 57 V N 2.274 122.090 119.914 -0.164 0.000 2.331 57 V HA -0.050 4.071 4.120 0.001 0.000 0.242 57 V C 2.224 178.240 176.094 -0.129 0.000 1.034 57 V CA 1.791 64.022 62.300 -0.116 0.000 1.027 57 V CB -0.546 31.212 31.823 -0.108 0.000 0.667 57 V HN 0.426 nan 8.190 nan 0.000 0.457 58 D N -0.263 120.022 120.400 -0.191 0.000 2.249 58 D HA -0.013 4.628 4.640 0.001 0.000 0.205 58 D C 0.865 177.065 176.300 -0.167 0.000 0.962 58 D CA 0.291 54.191 54.000 -0.167 0.000 0.860 58 D CB -0.135 40.560 40.800 -0.175 0.000 0.955 58 D HN 0.397 nan 8.370 nan 0.000 0.505 59 K N 0.184 120.423 120.400 -0.268 0.000 3.244 59 K HA -0.228 4.093 4.320 0.001 0.000 0.270 59 K C 0.091 176.685 176.600 -0.010 0.000 1.016 59 K CA 0.279 56.492 56.287 -0.124 0.000 0.754 59 K CB -1.175 31.333 32.500 0.012 0.000 1.326 59 K HN 0.135 nan 8.250 nan 0.000 0.465 60 R N 1.358 121.804 120.500 -0.089 0.000 2.514 60 R HA 0.339 4.680 4.340 0.001 0.000 0.296 60 R C -1.438 174.972 176.300 0.183 0.000 1.012 60 R CA -0.926 55.199 56.100 0.041 0.000 0.897 60 R CB 0.957 31.238 30.300 -0.032 0.000 1.184 60 R HN 0.122 nan 8.270 nan 0.000 0.440 61 L N 3.299 124.713 121.223 0.318 0.000 2.260 61 L HA 0.466 4.807 4.340 0.001 0.000 0.289 61 L C -1.158 175.846 176.870 0.224 0.000 1.057 61 L CA 0.480 55.527 54.840 0.346 0.000 0.811 61 L CB 1.548 43.816 42.059 0.349 0.000 1.184 61 L HN 0.574 nan 8.230 nan 0.000 0.429 62 S N 3.434 119.230 115.700 0.160 0.000 2.568 62 S HA 0.969 5.440 4.470 0.001 0.000 0.293 62 S C -0.843 173.826 174.600 0.116 0.000 1.089 62 S CA -0.409 57.863 58.200 0.119 0.000 0.945 62 S CB 1.866 65.104 63.200 0.064 0.000 1.077 62 S HN 0.910 nan 8.310 nan 0.000 0.485 63 A N 1.569 124.448 122.820 0.098 0.000 2.515 63 A HA 0.837 5.157 4.320 0.001 0.000 0.298 63 A C -1.511 176.099 177.584 0.044 0.000 1.059 63 A CA -0.626 51.457 52.037 0.078 0.000 0.698 63 A CB 1.343 20.391 19.000 0.080 0.000 1.289 63 A HN 0.612 nan 8.150 nan 0.000 0.404 64 V N 1.676 121.613 119.914 0.038 0.000 2.638 64 V HA 0.601 4.722 4.120 0.001 0.000 0.306 64 V C -0.675 175.403 176.094 -0.027 0.000 1.052 64 V CA -0.526 61.794 62.300 0.034 0.000 0.885 64 V CB 1.714 33.589 31.823 0.088 0.000 0.999 64 V HN 0.765 nan 8.190 nan 0.000 0.424 65 V N 3.672 123.542 119.914 -0.073 0.000 2.604 65 V HA 0.902 5.022 4.120 0.001 0.000 0.305 65 V C -0.101 175.969 176.094 -0.040 0.000 1.043 65 V CA -0.292 61.918 62.300 -0.150 0.000 0.888 65 V CB 2.047 33.654 31.823 -0.361 0.000 0.995 65 V HN 1.066 nan 8.190 nan 0.000 0.429 66 S N 3.308 118.950 115.700 -0.098 0.000 2.596 66 S HA 0.845 5.315 4.470 0.001 0.000 0.270 66 S C -1.742 172.746 174.600 -0.188 0.000 1.155 66 S CA -0.766 57.421 58.200 -0.022 0.000 0.827 66 S CB 1.885 65.110 63.200 0.042 0.000 1.130 66 S HN 0.430 nan 8.310 nan 0.000 0.467 67 Y N -0.064 120.282 120.300 0.076 0.000 2.545 67 Y HA 0.645 5.195 4.550 0.001 0.000 0.348 67 Y C -2.593 173.318 175.900 0.019 0.000 1.002 67 Y CA -2.088 56.028 58.100 0.026 0.000 1.039 67 Y CB 1.552 40.041 38.460 0.047 0.000 1.271 67 Y HN 0.502 nan 8.280 nan 0.000 0.467 68 P HA 0.089 nan 4.420 nan 0.000 0.267 68 P C -0.382 176.973 177.300 0.092 0.000 1.200 68 P CA 0.487 63.647 63.100 0.100 0.000 0.772 68 P CB 0.376 32.119 31.700 0.072 0.000 0.855 69 N N -1.666 117.073 118.700 0.065 0.000 2.828 69 N HA -0.195 4.546 4.740 0.001 0.000 0.248 69 N C -0.203 175.340 175.510 0.056 0.000 1.044 69 N CA 1.634 54.713 53.050 0.048 0.000 0.851 69 N CB -1.752 36.754 38.487 0.031 0.000 1.136 69 N HN 0.580 nan 8.380 nan 0.000 0.572 70 A N -0.595 122.278 122.820 0.088 0.000 2.469 70 A HA 0.611 4.932 4.320 0.001 0.000 0.299 70 A C -0.583 177.064 177.584 0.104 0.000 1.098 70 A CA -0.658 51.437 52.037 0.097 0.000 0.737 70 A CB 1.467 20.550 19.000 0.138 0.000 1.312 70 A HN 0.007 nan 8.150 nan 0.000 0.414 71 D N 1.100 121.556 120.400 0.093 0.000 2.362 71 D HA 0.394 5.035 4.640 0.001 0.000 0.242 71 D C 0.361 176.735 176.300 0.124 0.000 1.132 71 D CA 0.583 54.636 54.000 0.088 0.000 0.907 71 D CB 1.156 41.997 40.800 0.068 0.000 1.195 71 D HN 0.378 nan 8.370 nan 0.000 0.429 72 S N -0.161 115.603 115.700 0.107 0.000 2.669 72 S HA 0.675 5.145 4.470 0.001 0.000 0.270 72 S C -0.089 174.586 174.600 0.125 0.000 1.225 72 S CA -0.800 57.472 58.200 0.120 0.000 0.991 72 S CB 1.512 64.763 63.200 0.084 0.000 0.987 72 S HN 0.553 nan 8.310 nan 0.000 0.552 73 A N 1.050 123.946 122.820 0.128 0.000 2.365 73 A HA 0.778 5.099 4.320 0.001 0.000 0.318 73 A C -0.464 177.159 177.584 0.066 0.000 1.091 73 A CA -0.617 51.493 52.037 0.122 0.000 0.763 73 A CB 1.179 20.294 19.000 0.192 0.000 1.248 73 A HN 0.635 nan 8.150 nan 0.000 0.442 74 T N 0.506 115.100 114.554 0.068 0.000 2.903 74 T HA 0.666 5.017 4.350 0.001 0.000 0.299 74 T C -1.282 173.460 174.700 0.070 0.000 1.093 74 T CA -0.538 61.596 62.100 0.056 0.000 1.002 74 T CB 1.681 70.580 68.868 0.052 0.000 1.127 74 T HN 1.284 nan 8.240 nan 0.000 0.488 75 V N 1.359 121.318 119.914 0.075 0.000 2.932 75 V HA 0.798 4.919 4.120 0.001 0.000 0.307 75 V C -1.445 174.719 176.094 0.116 0.000 1.147 75 V CA -0.256 62.103 62.300 0.099 0.000 0.951 75 V CB 2.396 34.282 31.823 0.104 0.000 1.031 75 V HN 0.994 nan 8.190 nan 0.000 0.426 76 S N 4.675 120.458 115.700 0.139 0.000 2.569 76 S HA 0.808 5.279 4.470 0.001 0.000 0.280 76 S C -1.968 172.782 174.600 0.251 0.000 1.111 76 S CA -0.458 57.838 58.200 0.161 0.000 0.887 76 S CB 1.899 65.161 63.200 0.103 0.000 1.095 76 S HN 0.853 nan 8.310 nan 0.000 0.476 77 Y N 1.354 121.709 120.300 0.091 0.000 2.441 77 Y HA 0.319 4.869 4.550 0.001 0.000 0.334 77 Y C -1.618 174.343 175.900 0.102 0.000 1.061 77 Y CA -1.017 57.137 58.100 0.090 0.000 1.032 77 Y CB 1.195 39.713 38.460 0.097 0.000 1.266 77 Y HN 0.570 nan 8.280 nan 0.000 0.441 78 D N 5.248 125.322 120.400 -0.544 0.000 2.339 78 D HA 0.371 5.012 4.640 0.001 0.000 0.256 78 D C -0.951 175.045 176.300 -0.506 0.000 1.214 78 D CA 0.566 54.338 54.000 -0.378 0.000 0.877 78 D CB 1.709 42.343 40.800 -0.276 0.000 1.111 78 D HN 0.349 nan 8.370 nan 0.000 0.478 79 V N 2.452 122.293 119.914 -0.123 0.000 2.924 79 V HA 0.150 4.271 4.120 0.001 0.000 0.300 79 V C -1.692 174.500 176.094 0.163 0.000 1.227 79 V CA -0.875 61.434 62.300 0.015 0.000 0.954 79 V CB 2.628 34.551 31.823 0.166 0.000 1.055 79 V HN 0.310 nan 8.190 nan 0.000 0.429 80 D N 5.228 125.704 120.400 0.127 0.000 2.411 80 D HA 0.322 4.962 4.640 0.001 0.000 0.225 80 D C 1.154 177.540 176.300 0.144 0.000 1.156 80 D CA -0.121 53.982 54.000 0.172 0.000 0.874 80 D CB 1.270 42.132 40.800 0.102 0.000 1.034 80 D HN 0.591 nan 8.370 nan 0.000 0.502 81 L N 2.499 123.815 121.223 0.155 0.000 2.265 81 L HA -0.121 4.220 4.340 0.001 0.000 0.215 81 L C 1.374 178.281 176.870 0.061 0.000 1.117 81 L CA 0.612 55.474 54.840 0.036 0.000 0.782 81 L CB -0.066 41.895 42.059 -0.164 0.000 0.914 81 L HN 0.326 nan 8.230 nan 0.000 0.441 82 D N 0.164 120.617 120.400 0.089 0.000 2.218 82 D HA -0.139 4.502 4.640 0.001 0.000 0.204 82 D C 1.603 177.858 176.300 -0.074 0.000 0.976 82 D CA 0.990 54.981 54.000 -0.016 0.000 0.853 82 D CB -0.156 40.630 40.800 -0.025 0.000 0.939 82 D HN 0.312 nan 8.370 nan 0.000 0.481 83 N N -0.324 118.368 118.700 -0.015 0.000 2.336 83 N HA 0.002 4.742 4.740 0.001 0.000 0.189 83 N C 1.374 176.885 175.510 0.002 0.000 1.113 83 N CA 0.103 53.141 53.050 -0.019 0.000 0.858 83 N CB 1.081 39.572 38.487 0.006 0.000 0.970 83 N HN 0.103 nan 8.380 nan 0.000 0.471 84 V N -0.339 119.585 119.914 0.017 0.000 3.090 84 V HA 0.265 4.386 4.120 0.001 0.000 0.237 84 V C 0.756 176.868 176.094 0.029 0.000 1.209 84 V CA 0.407 62.728 62.300 0.034 0.000 1.209 84 V CB 0.596 32.455 31.823 0.061 0.000 0.971 84 V HN -0.006 nan 8.190 nan 0.000 0.477 85 L N 0.594 121.833 121.223 0.026 0.000 2.334 85 L HA 0.506 4.846 4.340 0.001 0.000 0.270 85 L C -2.372 174.514 176.870 0.027 0.000 1.018 85 L CA -1.755 53.106 54.840 0.035 0.000 0.811 85 L CB 1.203 43.291 42.059 0.048 0.000 1.271 85 L HN 0.075 nan 8.230 nan 0.000 0.443 86 P HA 0.059 nan 4.420 nan 0.000 0.275 86 P C 0.233 177.601 177.300 0.113 0.000 1.266 86 P CA -0.471 62.674 63.100 0.074 0.000 0.793 86 P CB 0.625 32.394 31.700 0.114 0.000 1.074 87 E N -0.503 119.792 120.200 0.158 0.000 2.106 87 E HA -0.121 4.230 4.350 0.001 0.000 0.192 87 E C -0.473 176.200 176.600 0.122 0.000 0.984 87 E CA 0.827 57.353 56.400 0.211 0.000 0.806 87 E CB 0.065 29.966 29.700 0.334 0.000 0.750 87 E HN 0.365 nan 8.360 nan 0.000 0.458 88 W N 0.507 121.931 121.300 0.208 0.000 2.529 88 W HA 0.403 5.063 4.660 0.001 0.000 0.321 88 W C -0.494 176.080 176.519 0.091 0.000 1.047 88 W CA -0.830 56.605 57.345 0.149 0.000 1.216 88 W CB 1.659 31.152 29.460 0.055 0.000 1.357 88 W HN -0.170 nan 8.180 nan 0.000 0.489 89 V N 0.159 120.261 119.914 0.313 0.000 3.182 89 V HA 0.690 4.810 4.120 0.001 0.000 0.308 89 V C -0.822 175.341 176.094 0.114 0.000 1.240 89 V CA -1.798 60.598 62.300 0.159 0.000 1.063 89 V CB 2.171 34.042 31.823 0.079 0.000 1.076 89 V HN 0.570 nan 8.190 nan 0.000 0.446 90 R N 0.087 120.596 120.500 0.015 0.000 2.803 90 R HA 0.859 5.199 4.340 0.001 0.000 0.276 90 R C -1.140 175.037 176.300 -0.204 0.000 0.978 90 R CA -0.575 55.500 56.100 -0.041 0.000 0.939 90 R CB 2.291 32.565 30.300 -0.043 0.000 1.179 90 R HN 1.021 nan 8.270 nan 0.000 0.472 91 V N -1.105 118.659 119.914 -0.251 0.000 2.715 91 V HA 1.013 5.134 4.120 0.001 0.000 0.310 91 V C -0.029 175.833 176.094 -0.386 0.000 1.054 91 V CA -0.400 61.613 62.300 -0.479 0.000 0.928 91 V CB 1.655 33.176 31.823 -0.502 0.000 1.007 91 V HN 0.923 nan 8.190 nan 0.000 0.437 92 G N 2.159 110.408 108.800 -0.918 0.000 2.619 92 G HA2 0.649 4.610 3.960 0.001 0.000 0.305 92 G HA3 0.649 4.610 3.960 0.001 0.000 0.305 92 G C -1.962 172.420 174.900 -0.862 0.000 1.330 92 G CA -0.981 43.696 45.100 -0.705 0.000 0.789 92 G HN 0.878 nan 8.290 nan 0.000 0.487 93 L N 0.347 121.254 121.223 -0.527 0.000 2.381 93 L HA 0.788 5.129 4.340 0.001 0.000 0.268 93 L C -0.090 176.748 176.870 -0.054 0.000 0.997 93 L CA -0.852 53.743 54.840 -0.409 0.000 0.818 93 L CB 2.277 43.862 42.059 -0.791 0.000 1.310 93 L HN 0.589 nan 8.230 nan 0.000 0.416 94 S N 1.279 116.947 115.700 -0.054 0.000 2.569 94 S HA 0.963 5.433 4.470 0.001 0.000 0.280 94 S C -1.355 173.160 174.600 -0.142 0.000 1.111 94 S CA -0.173 57.958 58.200 -0.115 0.000 0.887 94 S CB 2.056 65.091 63.200 -0.275 0.000 1.095 94 S HN 0.814 nan 8.310 nan 0.000 0.476 95 A N 1.615 124.359 122.820 -0.127 0.000 2.612 95 A HA 0.895 5.216 4.320 0.001 0.000 0.293 95 A C -0.782 176.758 177.584 -0.073 0.000 1.075 95 A CA -0.309 51.675 52.037 -0.088 0.000 0.680 95 A CB 1.260 20.217 19.000 -0.072 0.000 1.279 95 A HN 1.720 nan 8.150 nan 0.000 0.411 96 S N -0.612 115.063 115.700 -0.041 0.000 2.596 96 S HA 0.919 5.389 4.470 0.001 0.000 0.270 96 S C -0.493 174.102 174.600 -0.007 0.000 1.155 96 S CA 0.113 58.293 58.200 -0.034 0.000 0.827 96 S CB 1.471 64.646 63.200 -0.041 0.000 1.130 96 S HN 2.236 nan 8.310 nan 0.000 0.467 97 T N -2.001 112.547 114.554 -0.011 0.000 2.883 97 T HA 0.924 5.275 4.350 0.001 0.000 0.296 97 T C 0.350 175.039 174.700 -0.019 0.000 1.117 97 T CA -0.200 61.901 62.100 0.002 0.000 1.006 97 T CB 1.260 70.133 68.868 0.009 0.000 1.191 97 T HN 1.394 nan 8.240 nan 0.000 0.508 98 G N -0.099 108.686 108.800 -0.026 0.000 3.420 98 G HA2 0.444 4.405 3.960 0.001 0.000 0.183 98 G HA3 0.444 4.405 3.960 0.001 0.000 0.183 98 G C 0.425 175.275 174.900 -0.084 0.000 1.315 98 G CA 0.017 45.085 45.100 -0.054 0.000 0.958 98 G HN 0.814 nan 8.290 nan 0.000 0.745 99 L N -0.286 120.855 121.223 -0.137 0.000 2.056 99 L HA 0.368 4.708 4.340 0.001 0.000 0.207 99 L C 0.527 177.182 176.870 -0.360 0.000 1.078 99 L CA 0.876 55.554 54.840 -0.270 0.000 0.749 99 L CB -0.651 41.187 42.059 -0.367 0.000 0.901 99 L HN 0.334 nan 8.230 nan 0.000 0.433 100 Y N 0.878 121.105 120.300 -0.121 0.000 2.403 100 Y HA 0.508 5.058 4.550 0.001 0.000 0.323 100 Y C 0.425 176.307 175.900 -0.031 0.000 1.226 100 Y CA -0.753 57.313 58.100 -0.057 0.000 1.235 100 Y CB 0.833 39.252 38.460 -0.068 0.000 1.248 100 Y HN 0.019 nan 8.280 nan 0.000 0.489 101 K N 0.508 121.015 120.400 0.179 0.000 2.466 101 K HA 0.721 5.042 4.320 0.001 0.000 0.277 101 K C -1.684 174.985 176.600 0.115 0.000 1.039 101 K CA -0.957 55.394 56.287 0.106 0.000 0.904 101 K CB 3.177 35.709 32.500 0.055 0.000 1.506 101 K HN 0.826 nan 8.250 nan 0.000 0.441 102 E N -0.445 119.807 120.200 0.087 0.000 2.403 102 E HA 0.158 4.508 4.350 0.001 0.000 0.280 102 E C -1.352 175.293 176.600 0.075 0.000 1.101 102 E CA -0.903 55.551 56.400 0.090 0.000 0.856 102 E CB 1.101 30.867 29.700 0.112 0.000 1.303 102 E HN 0.706 nan 8.360 nan 0.000 0.441 103 T N -0.475 114.128 114.554 0.081 0.000 2.910 103 T HA 0.445 4.795 4.350 0.001 0.000 0.293 103 T C -0.181 174.575 174.700 0.094 0.000 1.015 103 T CA -0.629 61.514 62.100 0.072 0.000 1.094 103 T CB 0.292 69.204 68.868 0.074 0.000 0.968 103 T HN 0.502 nan 8.240 nan 0.000 0.521 104 N N 1.126 119.868 118.700 0.069 0.000 2.844 104 N HA 0.281 5.021 4.740 0.001 0.000 0.268 104 N C -1.131 174.415 175.510 0.059 0.000 1.574 104 N CA -0.549 52.545 53.050 0.074 0.000 0.838 104 N CB 1.089 39.590 38.487 0.024 0.000 1.177 104 N HN 0.604 nan 8.380 nan 0.000 0.495 105 T N 1.410 116.031 114.554 0.112 0.000 2.806 105 T HA 0.352 4.702 4.350 0.001 0.000 0.290 105 T C 0.138 174.925 174.700 0.145 0.000 0.966 105 T CA -0.242 61.913 62.100 0.092 0.000 1.060 105 T CB 1.069 69.998 68.868 0.103 0.000 0.927 105 T HN 0.105 nan 8.240 nan 0.000 0.485 106 I N 4.474 125.082 120.570 0.063 0.000 2.362 106 I HA 0.242 4.413 4.170 0.001 0.000 0.289 106 I C 0.354 176.602 176.117 0.217 0.000 0.994 106 I CA -0.684 60.699 61.300 0.137 0.000 1.158 106 I CB 1.385 39.361 38.000 -0.040 0.000 1.315 106 I HN 0.530 nan 8.210 nan 0.000 0.451 107 L N 4.415 125.833 121.223 0.325 0.000 2.408 107 L HA 0.138 4.479 4.340 0.001 0.000 0.215 107 L C 0.829 177.992 176.870 0.488 0.000 1.081 107 L CA 0.671 55.727 54.840 0.360 0.000 0.840 107 L CB -0.261 41.934 42.059 0.227 0.000 1.002 107 L HN 0.782 nan 8.230 nan 0.000 0.468 108 S N -2.818 113.198 115.700 0.527 0.000 2.565 108 S HA 0.572 5.042 4.470 0.001 0.000 0.269 108 S C -2.073 172.951 174.600 0.707 0.000 1.153 108 S CA -0.758 57.756 58.200 0.523 0.000 0.835 108 S CB 1.799 65.189 63.200 0.316 0.000 1.122 108 S HN 0.095 nan 8.310 nan 0.000 0.462 109 W N 2.393 123.984 121.300 0.485 0.000 3.615 109 W HA 0.666 5.327 4.660 0.001 0.000 0.319 109 W C -1.425 175.341 176.519 0.411 0.000 1.172 109 W CA -0.288 57.371 57.345 0.523 0.000 1.240 109 W CB 1.423 31.287 29.460 0.673 0.000 1.313 109 W HN 1.295 nan 8.180 nan 0.000 0.487 110 S N 4.761 120.650 115.700 0.315 0.000 2.570 110 S HA 0.900 5.370 4.470 0.001 0.000 0.286 110 S C -1.617 172.791 174.600 -0.321 0.000 1.099 110 S CA -0.610 57.483 58.200 -0.177 0.000 0.913 110 S CB 2.731 65.906 63.200 -0.042 0.000 1.085 110 S HN 0.687 nan 8.310 nan 0.000 0.480 111 F N 0.538 119.863 119.950 -1.042 0.000 2.608 111 F HA 0.683 5.210 4.527 0.001 0.000 0.309 111 F C -1.355 174.084 175.800 -0.601 0.000 1.103 111 F CA -0.011 57.477 58.000 -0.854 0.000 0.954 111 F CB 2.165 40.349 39.000 -1.360 0.000 1.267 111 F HN 0.755 nan 8.300 nan 0.000 0.444 112 T N 3.401 117.332 114.554 -1.039 0.000 2.991 112 T HA 0.567 4.917 4.350 0.001 0.000 0.303 112 T C -1.320 172.920 174.700 -0.766 0.000 1.015 112 T CA -0.803 60.928 62.100 -0.617 0.000 1.007 112 T CB 1.426 70.150 68.868 -0.240 0.000 1.034 112 T HN 0.682 nan 8.240 nan 0.000 0.446 113 S N 2.968 118.401 115.700 -0.445 0.000 2.526 113 S HA 0.836 5.307 4.470 0.001 0.000 0.293 113 S C -1.153 173.426 174.600 -0.034 0.000 1.092 113 S CA -1.068 57.038 58.200 -0.157 0.000 0.980 113 S CB 2.038 65.288 63.200 0.083 0.000 1.048 113 S HN 0.578 nan 8.310 nan 0.000 0.483 114 K N 1.448 121.845 120.400 -0.005 0.000 2.464 114 K HA 0.565 4.885 4.320 0.001 0.000 0.253 114 K C -1.634 174.954 176.600 -0.020 0.000 0.933 114 K CA -0.596 55.681 56.287 -0.017 0.000 0.801 114 K CB 2.208 34.681 32.500 -0.044 0.000 1.271 114 K HN 0.579 nan 8.250 nan 0.000 0.430 115 L N 3.131 124.328 121.223 -0.043 0.000 2.372 115 L HA 0.411 4.752 4.340 0.001 0.000 0.273 115 L C -0.908 175.911 176.870 -0.085 0.000 0.989 115 L CA -0.722 54.063 54.840 -0.091 0.000 0.841 115 L CB 1.586 43.553 42.059 -0.152 0.000 1.225 115 L HN 0.422 nan 8.230 nan 0.000 0.414 116 K N 2.307 122.653 120.400 -0.090 0.000 2.263 116 K HA 0.373 4.693 4.320 0.001 0.000 0.272 116 K C -0.194 176.346 176.600 -0.099 0.000 1.033 116 K CA -0.216 56.022 56.287 -0.081 0.000 0.884 116 K CB 2.119 34.574 32.500 -0.074 0.000 1.107 116 K HN 0.410 nan 8.250 nan 0.000 0.460 117 S N 1.422 117.068 115.700 -0.090 0.000 2.681 117 S HA 0.065 4.535 4.470 0.001 0.000 0.270 117 S C 1.058 175.609 174.600 -0.081 0.000 1.209 117 S CA -0.703 57.439 58.200 -0.097 0.000 0.988 117 S CB 0.478 63.630 63.200 -0.081 0.000 1.006 117 S HN 0.794 nan 8.310 nan 0.000 0.558 118 N N 0.927 119.581 118.700 -0.077 0.000 2.461 118 N HA 0.038 4.779 4.740 0.001 0.000 0.188 118 N C -0.204 175.274 175.510 -0.054 0.000 1.134 118 N CA -0.086 52.925 53.050 -0.065 0.000 0.878 118 N CB -0.363 38.089 38.487 -0.058 0.000 0.972 118 N HN 0.207 nan 8.380 nan 0.000 0.456 119 S N 0.380 116.053 115.700 -0.046 0.000 2.584 119 S HA 0.190 4.660 4.470 0.001 0.000 0.273 119 S C 0.066 174.645 174.600 -0.036 0.000 1.311 119 S CA -0.475 57.708 58.200 -0.029 0.000 1.034 119 S CB 0.882 64.075 63.200 -0.013 0.000 0.939 119 S HN 0.218 nan 8.310 nan 0.000 0.513 120 T N 3.726 118.263 114.554 -0.028 0.000 2.871 120 T HA 0.043 4.393 4.350 0.001 0.000 0.296 120 T C 0.806 175.515 174.700 0.016 0.000 0.998 120 T CA 0.328 62.390 62.100 -0.063 0.000 1.162 120 T CB -0.198 68.662 68.868 -0.013 0.000 0.947 120 T HN 0.778 nan 8.240 nan 0.000 0.536 121 H N -0.819 118.237 119.070 -0.023 0.000 3.612 121 H HA -0.142 4.414 4.556 0.001 0.000 0.212 121 H C 0.660 175.975 175.328 -0.022 0.000 1.041 121 H CA 1.056 57.090 56.048 -0.023 0.000 1.205 121 H CB -0.515 29.236 29.762 -0.018 0.000 1.159 121 H HN 0.613 nan 8.280 nan 0.000 0.323 122 E N 1.935 122.166 120.200 0.051 0.000 2.081 122 E HA 0.172 4.522 4.350 0.001 0.000 0.270 122 E C 0.021 176.621 176.600 0.000 0.000 1.180 122 E CA 0.511 56.926 56.400 0.025 0.000 0.926 122 E CB 0.383 30.085 29.700 0.002 0.000 1.035 122 E HN 0.352 nan 8.360 nan 0.000 0.418 123 T N 3.881 118.442 114.554 0.012 0.000 2.971 123 T HA 0.419 4.770 4.350 0.001 0.000 0.304 123 T C -0.941 173.764 174.700 0.009 0.000 1.038 123 T CA -0.934 61.164 62.100 -0.004 0.000 1.007 123 T CB 0.678 69.543 68.868 -0.004 0.000 1.055 123 T HN 0.203 nan 8.240 nan 0.000 0.451 124 N N 2.213 120.916 118.700 0.004 0.000 2.405 124 N HA 0.860 5.600 4.740 0.001 0.000 0.299 124 N C -0.868 174.661 175.510 0.032 0.000 1.075 124 N CA -0.379 52.691 53.050 0.032 0.000 0.884 124 N CB 1.892 40.407 38.487 0.046 0.000 1.194 124 N HN 0.984 nan 8.380 nan 0.000 0.491 125 A N 0.932 123.785 122.820 0.056 0.000 2.572 125 A HA 0.761 5.081 4.320 0.001 0.000 0.295 125 A C -1.869 175.773 177.584 0.097 0.000 1.072 125 A CA -0.510 51.558 52.037 0.052 0.000 0.691 125 A CB 1.230 20.239 19.000 0.016 0.000 1.291 125 A HN 0.527 nan 8.150 nan 0.000 0.404 126 L N 1.153 122.439 121.223 0.104 0.000 2.436 126 L HA 0.842 5.183 4.340 0.001 0.000 0.268 126 L C -1.181 175.752 176.870 0.105 0.000 0.974 126 L CA -0.060 54.875 54.840 0.158 0.000 0.826 126 L CB 2.075 44.290 42.059 0.260 0.000 1.291 126 L HN 1.002 nan 8.230 nan 0.000 0.406 127 H N 4.132 123.184 119.070 -0.030 0.000 2.947 127 H HA 0.708 5.265 4.556 0.001 0.000 0.354 127 H C -1.891 173.344 175.328 -0.155 0.000 1.085 127 H CA -0.621 55.323 56.048 -0.174 0.000 1.253 127 H CB 1.353 31.018 29.762 -0.162 0.000 1.757 127 H HN 0.529 nan 8.280 nan 0.000 0.523 128 F N 3.200 122.537 119.950 -1.021 0.000 2.599 128 F HA 0.650 5.178 4.527 0.001 0.000 0.311 128 F C -1.616 173.509 175.800 -1.124 0.000 1.076 128 F CA -1.366 55.995 58.000 -1.066 0.000 0.937 128 F CB 1.849 40.140 39.000 -1.183 0.000 1.282 128 F HN 0.604 nan 8.300 nan 0.000 0.460 129 M N 3.845 123.033 119.600 -0.687 0.000 2.238 129 M HA 0.608 5.088 4.480 0.001 0.000 0.278 129 M C -2.563 173.472 176.300 -0.441 0.000 1.040 129 M CA -0.277 54.758 55.300 -0.441 0.000 0.969 129 M CB 1.645 34.112 32.600 -0.221 0.000 1.694 129 M HN 0.671 nan 8.290 nan 0.000 0.472 130 F N 3.521 123.465 119.950 -0.010 0.000 2.449 130 F HA 0.441 4.969 4.527 0.001 0.000 0.342 130 F C 0.381 176.077 175.800 -0.173 0.000 1.127 130 F CA -0.405 57.478 58.000 -0.194 0.000 0.975 130 F CB 1.558 40.309 39.000 -0.415 0.000 1.146 130 F HN 0.648 nan 8.300 nan 0.000 0.444 131 N N 1.293 119.989 118.700 -0.007 0.000 2.171 131 N HA 0.103 4.844 4.740 0.001 0.000 0.212 131 N C -0.839 174.669 175.510 -0.004 0.000 1.184 131 N CA -0.088 52.984 53.050 0.036 0.000 0.888 131 N CB 0.681 39.200 38.487 0.053 0.000 1.038 131 N HN 0.618 nan 8.380 nan 0.000 0.517 132 Q N 0.228 119.931 119.800 -0.161 0.000 2.403 132 Q HA 0.271 4.612 4.340 0.001 0.000 0.267 132 Q C -1.896 173.944 176.000 -0.266 0.000 0.991 132 Q CA -0.514 55.242 55.803 -0.078 0.000 0.906 132 Q CB 0.957 29.706 28.738 0.018 0.000 1.422 132 Q HN -0.041 nan 8.270 nan 0.000 0.400 133 F N 0.730 120.747 119.950 0.112 0.000 2.508 133 F HA 0.569 5.097 4.527 0.001 0.000 0.325 133 F C 0.309 176.137 175.800 0.047 0.000 1.090 133 F CA -0.479 57.556 58.000 0.058 0.000 0.945 133 F CB 2.369 41.371 39.000 0.003 0.000 1.156 133 F HN 0.345 nan 8.300 nan 0.000 0.463 134 S N 1.880 117.695 115.700 0.192 0.000 2.687 134 S HA 0.288 4.758 4.470 0.001 0.000 0.283 134 S C 1.038 175.697 174.600 0.098 0.000 1.170 134 S CA -0.968 57.303 58.200 0.119 0.000 1.008 134 S CB 1.469 64.719 63.200 0.084 0.000 1.026 134 S HN 0.478 nan 8.310 nan 0.000 0.541 135 K N 1.085 121.524 120.400 0.065 0.000 2.097 135 K HA -0.069 4.252 4.320 0.001 0.000 0.206 135 K C 0.183 176.801 176.600 0.030 0.000 1.049 135 K CA 1.190 57.503 56.287 0.043 0.000 0.933 135 K CB -0.276 32.242 32.500 0.030 0.000 0.717 135 K HN 0.544 nan 8.250 nan 0.000 0.442 136 D N 1.120 121.537 120.400 0.029 0.000 2.460 136 D HA 0.038 4.679 4.640 0.001 0.000 0.268 136 D C -1.074 175.236 176.300 0.017 0.000 1.153 136 D CA -0.326 53.682 54.000 0.013 0.000 0.929 136 D CB 0.492 41.295 40.800 0.004 0.000 1.015 136 D HN -0.243 nan 8.370 nan 0.000 0.502 137 Q N 2.619 122.433 119.800 0.023 0.000 2.571 137 Q HA 0.207 4.548 4.340 0.001 0.000 0.222 137 Q C 0.692 176.682 176.000 -0.017 0.000 1.167 137 Q CA -0.093 55.729 55.803 0.032 0.000 0.966 137 Q CB 0.611 29.385 28.738 0.060 0.000 1.274 137 Q HN 0.280 nan 8.270 nan 0.000 0.552 138 K N 1.146 121.513 120.400 -0.054 0.000 2.362 138 K HA -0.109 4.212 4.320 0.001 0.000 0.200 138 K C 0.201 176.638 176.600 -0.272 0.000 1.046 138 K CA 1.206 57.401 56.287 -0.153 0.000 0.952 138 K CB 0.363 32.758 32.500 -0.174 0.000 0.753 138 K HN 0.582 nan 8.250 nan 0.000 0.466 139 D N 0.172 120.478 120.400 -0.157 0.000 2.325 139 D HA 0.022 4.663 4.640 0.001 0.000 0.225 139 D C 0.141 176.359 176.300 -0.137 0.000 1.096 139 D CA 0.112 53.980 54.000 -0.221 0.000 0.844 139 D CB -0.016 40.739 40.800 -0.074 0.000 0.925 139 D HN 0.046 nan 8.370 nan 0.000 0.513 140 L N 0.321 121.520 121.223 -0.039 0.000 2.381 140 L HA 0.479 4.820 4.340 0.001 0.000 0.268 140 L C -0.368 176.536 176.870 0.056 0.000 0.997 140 L CA -1.076 53.776 54.840 0.020 0.000 0.818 140 L CB 2.672 44.735 42.059 0.007 0.000 1.310 140 L HN -0.197 nan 8.230 nan 0.000 0.416 141 I N 4.010 124.620 120.570 0.068 0.000 2.307 141 I HA 0.301 4.471 4.170 0.001 0.000 0.289 141 I C -0.424 175.707 176.117 0.024 0.000 1.021 141 I CA -0.308 61.025 61.300 0.054 0.000 1.224 141 I CB 1.083 39.095 38.000 0.019 0.000 1.376 141 I HN 0.315 nan 8.210 nan 0.000 0.470 142 L N 7.222 128.449 121.223 0.006 0.000 2.289 142 L HA 0.451 4.791 4.340 0.001 0.000 0.285 142 L C -0.216 176.643 176.870 -0.019 0.000 1.049 142 L CA -0.443 54.387 54.840 -0.016 0.000 0.804 142 L CB 1.064 43.105 42.059 -0.030 0.000 1.195 142 L HN 0.568 nan 8.230 nan 0.000 0.428 143 Q N 1.467 121.250 119.800 -0.028 0.000 2.377 143 Q HA 0.610 4.951 4.340 0.001 0.000 0.271 143 Q C 0.413 176.384 176.000 -0.048 0.000 1.077 143 Q CA -0.206 55.577 55.803 -0.034 0.000 0.820 143 Q CB 2.556 31.274 28.738 -0.033 0.000 1.347 143 Q HN 0.821 nan 8.270 nan 0.000 0.444 144 G N 2.110 110.881 108.800 -0.047 0.000 2.556 144 G HA2 -0.314 3.646 3.960 0.001 0.000 0.283 144 G HA3 -0.314 3.646 3.960 0.001 0.000 0.283 144 G C -0.053 174.819 174.900 -0.046 0.000 1.177 144 G CA 0.359 45.428 45.100 -0.051 0.000 0.978 144 G HN 0.735 nan 8.290 nan 0.000 0.554 145 D N 1.982 122.352 120.400 -0.049 0.000 2.340 145 D HA 0.435 5.075 4.640 0.001 0.000 0.220 145 D C 1.449 177.718 176.300 -0.050 0.000 1.039 145 D CA 0.926 54.899 54.000 -0.045 0.000 0.866 145 D CB -0.206 40.569 40.800 -0.041 0.000 0.913 145 D HN 0.869 nan 8.370 nan 0.000 0.523 146 A N 1.045 123.828 122.820 -0.061 0.000 2.511 146 A HA 0.429 4.749 4.320 0.001 0.000 0.242 146 A C 0.788 178.330 177.584 -0.070 0.000 1.069 146 A CA 0.117 52.108 52.037 -0.077 0.000 0.763 146 A CB 0.081 19.026 19.000 -0.092 0.000 1.001 146 A HN 0.169 nan 8.150 nan 0.000 0.498 147 T N -0.762 113.744 114.554 -0.080 0.000 2.883 147 T HA 0.790 5.141 4.350 0.001 0.000 0.301 147 T C -0.351 174.297 174.700 -0.088 0.000 1.158 147 T CA -0.062 62.000 62.100 -0.064 0.000 1.007 147 T CB 1.571 70.415 68.868 -0.039 0.000 1.186 147 T HN 1.265 nan 8.240 nan 0.000 0.499 148 T N -2.258 112.262 114.554 -0.057 0.000 2.924 148 T HA 0.779 5.130 4.350 0.001 0.000 0.291 148 T C 1.037 175.753 174.700 0.026 0.000 1.045 148 T CA -0.095 61.980 62.100 -0.041 0.000 1.015 148 T CB 1.243 70.113 68.868 0.003 0.000 1.103 148 T HN 2.103 nan 8.240 nan 0.000 0.496 149 G N 0.752 109.598 108.800 0.077 0.000 2.284 149 G HA2 -0.194 3.767 3.960 0.001 0.000 0.216 149 G HA3 -0.194 3.767 3.960 0.001 0.000 0.216 149 G C 0.261 175.202 174.900 0.068 0.000 1.009 149 G CA -0.098 45.051 45.100 0.081 0.000 0.625 149 G HN 1.097 nan 8.290 nan 0.000 0.501 150 T N 2.720 117.303 114.554 0.049 0.000 2.750 150 T HA 0.439 4.790 4.350 0.001 0.000 0.286 150 T C 0.551 175.289 174.700 0.063 0.000 0.911 150 T CA 0.783 62.909 62.100 0.045 0.000 1.130 150 T CB 0.487 69.372 68.868 0.027 0.000 0.873 150 T HN 0.434 nan 8.240 nan 0.000 0.536 151 D N 2.489 122.928 120.400 0.066 0.000 3.076 151 D HA -0.205 4.436 4.640 0.001 0.000 0.218 151 D C 1.222 177.585 176.300 0.105 0.000 1.156 151 D CA 1.413 55.458 54.000 0.075 0.000 0.921 151 D CB -1.350 39.492 40.800 0.071 0.000 1.113 151 D HN 1.117 nan 8.370 nan 0.000 0.418 152 G N -0.454 108.420 108.800 0.123 0.000 2.148 152 G HA2 -0.321 3.640 3.960 0.001 0.000 0.254 152 G HA3 -0.321 3.640 3.960 0.001 0.000 0.254 152 G C 0.187 175.263 174.900 0.292 0.000 0.981 152 G CA 0.523 45.731 45.100 0.179 0.000 0.670 152 G HN 0.436 nan 8.290 nan 0.000 0.528 153 N N -0.730 118.100 118.700 0.217 0.000 2.483 153 N HA 0.688 5.428 4.740 0.001 0.000 0.285 153 N C -0.524 174.965 175.510 -0.035 0.000 1.210 153 N CA -0.732 52.438 53.050 0.199 0.000 0.931 153 N CB 1.613 40.171 38.487 0.118 0.000 1.220 153 N HN 0.305 nan 8.380 nan 0.000 0.542 154 L N 0.995 122.011 121.223 -0.344 0.000 2.280 154 L HA 0.354 4.694 4.340 0.001 0.000 0.287 154 L C -0.550 176.164 176.870 -0.259 0.000 1.023 154 L CA -0.204 54.307 54.840 -0.547 0.000 0.819 154 L CB 0.522 41.890 42.059 -1.152 0.000 1.212 154 L HN 0.282 nan 8.230 nan 0.000 0.420 155 E N 6.095 126.198 120.200 -0.163 0.000 2.046 155 E HA 0.173 4.524 4.350 0.001 0.000 0.279 155 E C 0.804 177.342 176.600 -0.104 0.000 0.989 155 E CA -0.132 56.213 56.400 -0.091 0.000 0.798 155 E CB 1.505 31.176 29.700 -0.048 0.000 1.086 155 E HN 0.779 nan 8.360 nan 0.000 0.399 156 L N 1.480 122.640 121.223 -0.105 0.000 2.141 156 L HA -0.095 4.245 4.340 0.001 0.000 0.209 156 L C 1.341 178.167 176.870 -0.074 0.000 1.094 156 L CA 1.145 55.920 54.840 -0.108 0.000 0.763 156 L CB -0.209 41.777 42.059 -0.121 0.000 0.908 156 L HN 0.397 nan 8.230 nan 0.000 0.437 157 T N -3.332 111.192 114.554 -0.049 0.000 2.930 157 T HA 0.426 4.776 4.350 0.001 0.000 0.290 157 T C 0.063 174.748 174.700 -0.025 0.000 1.052 157 T CA -1.073 61.006 62.100 -0.035 0.000 1.017 157 T CB 1.858 70.712 68.868 -0.023 0.000 1.137 157 T HN -0.160 nan 8.240 nan 0.000 0.511 158 R N 0.813 121.300 120.500 -0.022 0.000 2.522 158 R HA 0.408 4.749 4.340 0.001 0.000 0.284 158 R C -0.791 175.505 176.300 -0.005 0.000 1.032 158 R CA -0.130 55.961 56.100 -0.016 0.000 1.049 158 R CB 0.161 30.451 30.300 -0.017 0.000 0.956 158 R HN 0.578 nan 8.270 nan 0.000 0.422 159 V N 2.670 122.582 119.914 -0.003 0.000 2.638 159 V HA 0.202 4.322 4.120 0.001 0.000 0.306 159 V C 0.501 176.598 176.094 0.004 0.000 1.052 159 V CA -0.833 61.470 62.300 0.006 0.000 0.885 159 V CB 2.008 33.838 31.823 0.011 0.000 0.999 159 V HN 0.957 nan 8.190 nan 0.000 0.424 160 S N 3.296 118.999 115.700 0.006 0.000 2.626 160 S HA 0.177 4.647 4.470 0.001 0.000 0.257 160 S C 1.379 175.984 174.600 0.008 0.000 1.288 160 S CA 0.245 58.447 58.200 0.005 0.000 0.980 160 S CB 0.848 64.050 63.200 0.004 0.000 0.975 160 S HN 0.674 nan 8.310 nan 0.000 0.577 161 S N 2.290 117.994 115.700 0.007 0.000 2.370 161 S HA -0.151 4.320 4.470 0.001 0.000 0.226 161 S C 1.700 176.307 174.600 0.012 0.000 1.033 161 S CA 1.344 59.550 58.200 0.009 0.000 1.011 161 S CB -0.877 62.327 63.200 0.007 0.000 0.852 161 S HN 0.898 nan 8.310 nan 0.000 0.457 162 N N 1.381 120.088 118.700 0.011 0.000 2.567 162 N HA 0.075 4.815 4.740 0.001 0.000 0.195 162 N C 1.062 176.581 175.510 0.017 0.000 1.242 162 N CA 0.862 53.920 53.050 0.013 0.000 0.884 162 N CB -0.483 38.011 38.487 0.012 0.000 1.007 162 N HN 0.522 nan 8.380 nan 0.000 0.450 163 G N -0.467 108.344 108.800 0.018 0.000 2.159 163 G HA2 -0.298 3.662 3.960 0.001 0.000 0.256 163 G HA3 -0.298 3.662 3.960 0.001 0.000 0.256 163 G C -0.111 174.803 174.900 0.024 0.000 0.977 163 G CA 0.384 45.497 45.100 0.022 0.000 0.652 163 G HN 0.630 nan 8.290 nan 0.000 0.531 164 S N 2.291 118.002 115.700 0.020 0.000 2.499 164 S HA 0.583 5.054 4.470 0.001 0.000 0.275 164 S C -1.645 172.967 174.600 0.020 0.000 1.257 164 S CA -0.865 57.347 58.200 0.021 0.000 1.050 164 S CB 1.232 64.442 63.200 0.016 0.000 0.937 164 S HN 0.318 nan 8.310 nan 0.000 0.490 165 P HA 0.165 nan 4.420 nan 0.000 0.275 165 P C -1.007 176.304 177.300 0.017 0.000 1.227 165 P CA -0.428 62.687 63.100 0.025 0.000 0.781 165 P CB 0.636 32.360 31.700 0.039 0.000 0.906 166 Q N 1.250 121.055 119.800 0.008 0.000 2.214 166 Q HA 0.518 4.859 4.340 0.001 0.000 0.251 166 Q C 0.767 176.763 176.000 -0.006 0.000 0.936 166 Q CA -0.476 55.326 55.803 -0.002 0.000 0.894 166 Q CB 1.479 30.212 28.738 -0.009 0.000 1.252 166 Q HN 0.548 nan 8.270 nan 0.000 0.448 167 G N -0.252 108.538 108.800 -0.017 0.000 2.557 167 G HA2 0.308 4.269 3.960 0.001 0.000 0.292 167 G HA3 0.308 4.269 3.960 0.001 0.000 0.292 167 G C -0.321 174.560 174.900 -0.032 0.000 1.237 167 G CA -0.507 44.577 45.100 -0.027 0.000 0.978 167 G HN 0.619 nan 8.290 nan 0.000 0.498 168 S N -1.597 114.079 115.700 -0.039 0.000 3.559 168 S HA -0.164 4.306 4.470 0.001 0.000 0.369 168 S C 0.379 174.958 174.600 -0.035 0.000 0.987 168 S CA 1.019 59.195 58.200 -0.039 0.000 1.187 168 S CB -1.369 61.805 63.200 -0.042 0.000 0.914 168 S HN 1.070 nan 8.310 nan 0.000 0.480 169 S N -0.285 115.396 115.700 -0.032 0.000 2.536 169 S HA 0.839 5.309 4.470 0.001 0.000 0.298 169 S C -0.661 173.915 174.600 -0.041 0.000 1.083 169 S CA -0.297 57.883 58.200 -0.034 0.000 0.995 169 S CB 2.120 65.304 63.200 -0.027 0.000 1.058 169 S HN 0.783 nan 8.310 nan 0.000 0.488 170 V N 2.939 122.823 119.914 -0.051 0.000 2.851 170 V HA 0.906 5.026 4.120 0.001 0.000 0.307 170 V C -0.274 175.776 176.094 -0.073 0.000 1.129 170 V CA 0.400 62.660 62.300 -0.066 0.000 0.932 170 V CB 1.540 33.318 31.823 -0.075 0.000 1.024 170 V HN 1.180 nan 8.190 nan 0.000 0.426 171 G N 5.693 114.442 108.800 -0.085 0.000 2.720 171 G HA2 0.780 4.740 3.960 0.001 0.000 0.295 171 G HA3 0.780 4.740 3.960 0.001 0.000 0.295 171 G C -1.736 173.106 174.900 -0.096 0.000 1.437 171 G CA -0.873 44.177 45.100 -0.084 0.000 0.886 171 G HN 0.793 nan 8.290 nan 0.000 0.509 172 R N -0.450 120.004 120.500 -0.078 0.000 2.774 172 R HA 0.811 5.151 4.340 0.001 0.000 0.272 172 R C -1.143 175.138 176.300 -0.032 0.000 1.000 172 R CA -1.031 55.044 56.100 -0.043 0.000 0.906 172 R CB 2.613 32.913 30.300 -0.000 0.000 1.227 172 R HN 0.852 nan 8.270 nan 0.000 0.468 173 A N 2.217 125.017 122.820 -0.033 0.000 2.353 173 A HA 0.664 4.984 4.320 0.001 0.000 0.299 173 A C -1.357 176.258 177.584 0.052 0.000 1.089 173 A CA -0.600 51.425 52.037 -0.019 0.000 0.736 173 A CB 0.912 19.859 19.000 -0.089 0.000 1.195 173 A HN 0.409 nan 8.150 nan 0.000 0.447 174 L N 1.844 123.129 121.223 0.104 0.000 2.342 174 L HA 0.583 4.924 4.340 0.001 0.000 0.271 174 L C -0.232 176.749 176.870 0.185 0.000 1.008 174 L CA -0.414 54.501 54.840 0.124 0.000 0.818 174 L CB 1.447 43.518 42.059 0.021 0.000 1.296 174 L HN 0.695 nan 8.230 nan 0.000 0.427 175 F N 0.842 120.806 119.950 0.023 0.000 2.484 175 F HA 0.054 4.581 4.527 0.001 0.000 0.360 175 F C 1.086 176.860 175.800 -0.044 0.000 1.101 175 F CA 0.068 57.968 58.000 -0.166 0.000 1.251 175 F CB 0.496 39.183 39.000 -0.520 0.000 1.132 175 F HN 0.497 nan 8.300 nan 0.000 0.570 176 Y N 4.389 124.166 120.300 -0.872 0.000 2.128 176 Y HA -0.015 4.535 4.550 0.001 0.000 0.284 176 Y C 1.238 176.882 175.900 -0.427 0.000 1.154 176 Y CA 1.522 59.275 58.100 -0.579 0.000 1.149 176 Y CB -0.551 37.567 38.460 -0.570 0.000 0.976 176 Y HN 0.574 nan 8.280 nan 0.000 0.505 177 A N 1.132 123.698 122.820 -0.424 0.000 2.401 177 A HA 0.367 4.688 4.320 0.001 0.000 0.259 177 A C -2.387 175.266 177.584 0.115 0.000 1.103 177 A CA -1.361 50.645 52.037 -0.051 0.000 0.789 177 A CB -0.362 18.739 19.000 0.169 0.000 1.035 177 A HN 0.193 nan 8.150 nan 0.000 0.491 178 P HA 0.312 nan 4.420 nan 0.000 0.272 178 P C -0.840 176.727 177.300 0.445 0.000 1.230 178 P CA -0.156 63.070 63.100 0.210 0.000 0.788 178 P CB 0.722 32.485 31.700 0.105 0.000 0.949 179 V N 1.512 121.704 119.914 0.463 0.000 2.495 179 V HA 0.221 4.342 4.120 0.001 0.000 0.298 179 V C -0.132 176.137 176.094 0.291 0.000 1.031 179 V CA -0.509 62.039 62.300 0.414 0.000 0.871 179 V CB 1.237 33.243 31.823 0.304 0.000 0.988 179 V HN 0.565 nan 8.190 nan 0.000 0.432 180 H N 4.836 123.816 119.070 -0.150 0.000 2.705 180 H HA 0.378 4.935 4.556 0.001 0.000 0.291 180 H C 0.866 176.047 175.328 -0.246 0.000 1.085 180 H CA -0.493 55.118 56.048 -0.728 0.000 1.357 180 H CB 1.053 30.182 29.762 -1.055 0.000 1.419 180 H HN 0.778 nan 8.280 nan 0.000 0.462 181 I N 1.644 122.193 120.570 -0.035 0.000 4.018 181 I HA 0.307 4.477 4.170 0.001 0.000 0.337 181 I C -0.337 175.832 176.117 0.086 0.000 1.327 181 I CA -0.311 61.035 61.300 0.075 0.000 1.100 181 I CB 0.438 38.553 38.000 0.191 0.000 1.025 181 I HN 0.348 nan 8.210 nan 0.000 0.396 182 W N 1.518 122.639 121.300 -0.299 0.000 3.372 182 W HA 0.613 5.274 4.660 0.000 0.000 0.315 182 W C -1.676 174.575 176.519 -0.447 0.000 1.223 182 W CA -0.371 56.825 57.345 -0.249 0.000 1.202 182 W CB 1.412 30.821 29.460 -0.085 0.000 1.367 182 W HN -0.143 nan 8.180 nan 0.000 0.531 183 E N 1.792 121.197 120.200 -1.325 0.000 2.343 183 E HA 0.169 4.519 4.350 0.001 0.000 0.278 183 E C 0.657 176.282 176.600 -1.625 0.000 0.910 183 E CA 0.261 55.939 56.400 -1.204 0.000 0.757 183 E CB 2.406 31.668 29.700 -0.730 0.000 1.218 183 E HN 0.540 nan 8.360 nan 0.000 0.435 184 S N 1.318 116.273 115.700 -1.241 0.000 2.419 184 S HA -0.183 4.288 4.470 0.001 0.000 0.235 184 S C 1.372 175.735 174.600 -0.396 0.000 1.019 184 S CA 1.741 59.511 58.200 -0.717 0.000 0.982 184 S CB -0.232 62.870 63.200 -0.163 0.000 0.789 184 S HN 0.392 nan 8.310 nan 0.000 0.490 185 S N 0.612 116.104 115.700 -0.346 0.000 2.572 185 S HA 0.667 5.138 4.470 0.001 0.000 0.228 185 S C 0.441 174.907 174.600 -0.224 0.000 0.963 185 S CA -0.218 57.855 58.200 -0.211 0.000 0.939 185 S CB -0.091 63.030 63.200 -0.132 0.000 0.804 185 S HN 0.710 nan 8.310 nan 0.000 0.480 186 A N 1.520 124.139 122.820 -0.335 0.000 2.409 186 A HA 0.577 4.897 4.320 0.001 0.000 0.262 186 A C 1.190 178.663 177.584 -0.184 0.000 1.113 186 A CA -0.235 51.640 52.037 -0.271 0.000 0.790 186 A CB 0.454 19.235 19.000 -0.364 0.000 1.046 186 A HN 1.007 nan 8.150 nan 0.000 0.496 187 V N 1.291 121.129 119.914 -0.127 0.000 3.307 187 V HA 0.310 4.430 4.120 0.001 0.000 0.253 187 V C 0.283 176.331 176.094 -0.077 0.000 1.149 187 V CA 0.556 62.803 62.300 -0.088 0.000 1.112 187 V CB -0.605 31.173 31.823 -0.076 0.000 0.777 187 V HN 0.538 nan 8.190 nan 0.000 0.464 188 V N 0.652 120.515 119.914 -0.086 0.000 2.711 188 V HA 0.880 5.000 4.120 0.001 0.000 0.304 188 V C -0.372 175.680 176.094 -0.070 0.000 1.097 188 V CA -0.142 62.113 62.300 -0.075 0.000 0.906 188 V CB 1.231 33.006 31.823 -0.080 0.000 1.015 188 V HN 0.578 nan 8.190 nan 0.000 0.427 189 A N 3.363 126.160 122.820 -0.038 0.000 2.371 189 A HA 1.033 5.353 4.320 0.001 0.000 0.311 189 A C -0.222 177.384 177.584 0.036 0.000 1.068 189 A CA -0.136 51.907 52.037 0.010 0.000 0.744 189 A CB 1.866 20.905 19.000 0.066 0.000 1.239 189 A HN 1.490 nan 8.150 nan 0.000 0.435 190 S N 0.497 116.228 115.700 0.052 0.000 2.596 190 S HA 0.899 5.370 4.470 0.001 0.000 0.270 190 S C -0.855 173.806 174.600 0.103 0.000 1.155 190 S CA -0.644 57.563 58.200 0.012 0.000 0.827 190 S CB 1.291 64.429 63.200 -0.103 0.000 1.130 190 S HN 1.871 nan 8.310 nan 0.000 0.467 191 F N -1.053 118.924 119.950 0.045 0.000 2.645 191 F HA 0.907 5.434 4.527 0.001 0.000 0.310 191 F C -1.247 174.499 175.800 -0.090 0.000 1.102 191 F CA -0.885 57.052 58.000 -0.104 0.000 0.952 191 F CB 1.310 40.304 39.000 -0.010 0.000 1.326 191 F HN 0.922 nan 8.300 nan 0.000 0.456 192 E N 1.853 122.080 120.200 0.044 0.000 2.308 192 E HA 0.819 5.169 4.350 0.001 0.000 0.275 192 E C -1.980 174.650 176.600 0.049 0.000 0.890 192 E CA -1.320 55.109 56.400 0.049 0.000 0.754 192 E CB 2.202 31.870 29.700 -0.054 0.000 1.207 192 E HN 1.127 nan 8.360 nan 0.000 0.426 193 A N 2.283 125.193 122.820 0.149 0.000 2.435 193 A HA 0.813 5.134 4.320 0.001 0.000 0.304 193 A C -0.839 176.835 177.584 0.149 0.000 1.064 193 A CA -0.656 51.470 52.037 0.148 0.000 0.727 193 A CB 2.241 21.190 19.000 -0.085 0.000 1.284 193 A HN 0.543 nan 8.150 nan 0.000 0.415 194 T N 1.698 116.409 114.554 0.262 0.000 2.952 194 T HA 0.684 5.034 4.350 0.001 0.000 0.305 194 T C -1.160 173.786 174.700 0.409 0.000 1.064 194 T CA -0.179 62.039 62.100 0.196 0.000 1.008 194 T CB 0.833 69.816 68.868 0.193 0.000 1.078 194 T HN 1.069 nan 8.240 nan 0.000 0.459 195 F N -0.463 119.568 119.950 0.135 0.000 2.619 195 F HA 0.807 5.335 4.527 0.001 0.000 0.308 195 F C -0.319 175.585 175.800 0.174 0.000 1.097 195 F CA -1.121 57.015 58.000 0.225 0.000 0.953 195 F CB 1.127 40.226 39.000 0.165 0.000 1.287 195 F HN 0.527 nan 8.300 nan 0.000 0.446 196 T N 0.748 115.501 114.554 0.331 0.000 2.855 196 T HA 0.828 5.179 4.350 0.001 0.000 0.281 196 T C -0.985 173.900 174.700 0.308 0.000 1.007 196 T CA -0.543 61.621 62.100 0.107 0.000 1.009 196 T CB 1.514 70.397 68.868 0.025 0.000 0.983 196 T HN 0.928 nan 8.240 nan 0.000 0.455 197 F N 0.582 120.623 119.950 0.151 0.000 2.629 197 F HA 0.810 5.338 4.527 0.001 0.000 0.316 197 F C -1.650 174.255 175.800 0.176 0.000 1.081 197 F CA -1.905 56.216 58.000 0.201 0.000 0.954 197 F CB 1.739 40.901 39.000 0.270 0.000 1.337 197 F HN 0.656 nan 8.300 nan 0.000 0.474 198 L N 3.389 124.818 121.223 0.342 0.000 2.415 198 L HA 0.561 4.901 4.340 0.001 0.000 0.268 198 L C -1.572 175.485 176.870 0.311 0.000 0.984 198 L CA -0.507 54.483 54.840 0.250 0.000 0.853 198 L CB 1.249 43.400 42.059 0.153 0.000 1.215 198 L HN 0.702 nan 8.230 nan 0.000 0.419 199 I N 4.731 125.532 120.570 0.386 0.000 2.312 199 I HA 0.344 4.514 4.170 0.001 0.000 0.290 199 I C -0.380 175.852 176.117 0.192 0.000 1.008 199 I CA -0.355 61.124 61.300 0.298 0.000 1.226 199 I CB 1.527 39.745 38.000 0.363 0.000 1.371 199 I HN 0.385 nan 8.210 nan 0.000 0.468 200 K N 4.800 125.281 120.400 0.136 0.000 2.427 200 K HA 0.664 4.985 4.320 0.001 0.000 0.252 200 K C -1.312 175.334 176.600 0.077 0.000 0.931 200 K CA -0.482 55.859 56.287 0.090 0.000 0.793 200 K CB 2.078 34.624 32.500 0.077 0.000 1.211 200 K HN 0.449 nan 8.250 nan 0.000 0.426 201 S N 3.857 119.594 115.700 0.060 0.000 2.540 201 S HA 0.565 5.035 4.470 0.001 0.000 0.275 201 S C -2.329 172.299 174.600 0.047 0.000 1.123 201 S CA -1.386 56.852 58.200 0.063 0.000 0.907 201 S CB 1.390 64.639 63.200 0.081 0.000 1.081 201 S HN 0.550 nan 8.310 nan 0.000 0.476 202 P HA 0.171 nan 4.420 nan 0.000 0.231 202 P C -0.552 176.774 177.300 0.043 0.000 1.168 202 P CA 0.508 63.632 63.100 0.039 0.000 0.779 202 P CB 0.092 31.815 31.700 0.039 0.000 0.844 203 D N -1.297 119.143 120.400 0.067 0.000 2.340 203 D HA 0.146 4.786 4.640 0.001 0.000 0.251 203 D C 0.904 177.224 176.300 0.033 0.000 1.080 203 D CA -0.233 53.820 54.000 0.087 0.000 0.971 203 D CB 1.125 42.034 40.800 0.181 0.000 1.137 203 D HN -0.164 nan 8.370 nan 0.000 0.475 204 S N -0.564 115.122 115.700 -0.023 0.000 2.489 204 S HA -0.056 4.415 4.470 0.001 0.000 0.228 204 S C 0.415 174.781 174.600 -0.390 0.000 0.995 204 S CA 0.447 58.516 58.200 -0.218 0.000 0.934 204 S CB -0.051 62.959 63.200 -0.317 0.000 0.771 204 S HN 0.357 nan 8.310 nan 0.000 0.522 205 H N 1.286 120.389 119.070 0.054 0.000 2.645 205 H HA 0.357 4.914 4.556 0.001 0.000 0.257 205 H C -2.945 172.448 175.328 0.107 0.000 1.269 205 H CA -2.182 53.871 56.048 0.009 0.000 1.409 205 H CB 0.562 30.249 29.762 -0.125 0.000 1.434 205 H HN 0.187 nan 8.280 nan 0.000 0.505 206 P HA 0.419 nan 4.420 nan 0.000 0.276 206 P C -0.656 176.792 177.300 0.247 0.000 1.244 206 P CA -0.381 62.828 63.100 0.182 0.000 0.801 206 P CB 1.356 33.120 31.700 0.108 0.000 1.006 207 A N 0.831 123.776 122.820 0.209 0.000 2.608 207 A HA 0.411 4.732 4.320 0.001 0.000 0.292 207 A C -0.321 177.331 177.584 0.112 0.000 1.066 207 A CA -0.399 51.744 52.037 0.176 0.000 0.676 207 A CB 0.757 19.797 19.000 0.067 0.000 1.277 207 A HN 0.467 nan 8.150 nan 0.000 0.413 208 D N -0.198 120.252 120.400 0.083 0.000 2.454 208 D HA 0.405 5.046 4.640 0.001 0.000 0.219 208 D C 0.771 177.136 176.300 0.108 0.000 1.081 208 D CA 1.531 55.588 54.000 0.095 0.000 0.867 208 D CB 1.358 42.185 40.800 0.045 0.000 1.054 208 D HN 1.298 nan 8.370 nan 0.000 0.500 209 G N 0.563 109.413 108.800 0.084 0.000 2.369 209 G HA2 0.176 4.136 3.960 0.001 0.000 0.307 209 G HA3 0.176 4.136 3.960 0.001 0.000 0.307 209 G C -1.754 173.155 174.900 0.015 0.000 1.327 209 G CA -0.894 44.251 45.100 0.076 0.000 0.963 209 G HN 0.017 nan 8.290 nan 0.000 0.590 210 I N 0.286 120.840 120.570 -0.027 0.000 2.689 210 I HA 0.749 4.920 4.170 0.001 0.000 0.299 210 I C 0.267 176.335 176.117 -0.081 0.000 1.059 210 I CA -0.999 60.251 61.300 -0.084 0.000 1.055 210 I CB 2.213 40.137 38.000 -0.127 0.000 1.243 210 I HN 1.096 nan 8.210 nan 0.000 0.425 211 A N 4.476 127.242 122.820 -0.090 0.000 2.486 211 A HA 0.687 5.008 4.320 0.001 0.000 0.300 211 A C -1.483 176.099 177.584 -0.003 0.000 1.048 211 A CA -0.404 51.627 52.037 -0.010 0.000 0.696 211 A CB 1.422 20.420 19.000 -0.004 0.000 1.278 211 A HN 0.560 nan 8.150 nan 0.000 0.405 212 F N 3.289 123.211 119.950 -0.046 0.000 2.408 212 F HA 0.761 5.289 4.527 0.001 0.000 0.344 212 F C -0.769 175.098 175.800 0.112 0.000 1.112 212 F CA -1.213 56.733 58.000 -0.089 0.000 1.096 212 F CB 0.690 39.729 39.000 0.065 0.000 1.129 212 F HN 0.600 nan 8.300 nan 0.000 0.486 213 F N 4.998 124.345 119.950 -1.006 0.000 2.643 213 F HA 0.822 5.349 4.527 0.001 0.000 0.314 213 F C -1.992 173.344 175.800 -0.772 0.000 1.096 213 F CA -1.797 55.782 58.000 -0.702 0.000 0.953 213 F CB 1.131 39.890 39.000 -0.400 0.000 1.345 213 F HN 0.292 nan 8.300 nan 0.000 0.468 214 I N 2.247 122.613 120.570 -0.341 0.000 2.498 214 I HA 0.668 4.839 4.170 0.001 0.000 0.290 214 I C -0.693 175.415 176.117 -0.015 0.000 1.032 214 I CA -0.555 60.561 61.300 -0.306 0.000 1.073 214 I CB 2.226 40.097 38.000 -0.216 0.000 1.251 214 I HN 0.929 nan 8.210 nan 0.000 0.426 215 S N 3.690 119.392 115.700 0.002 0.000 2.705 215 S HA 0.495 4.965 4.470 0.001 0.000 0.280 215 S C -1.036 173.596 174.600 0.054 0.000 1.174 215 S CA -1.154 57.097 58.200 0.085 0.000 0.823 215 S CB 1.429 64.746 63.200 0.196 0.000 1.162 215 S HN 0.646 nan 8.310 nan 0.000 0.487 216 N N 0.886 119.618 118.700 0.054 0.000 2.416 216 N HA 0.047 4.788 4.740 0.001 0.000 0.246 216 N C 1.688 177.224 175.510 0.042 0.000 1.260 216 N CA 0.099 53.181 53.050 0.052 0.000 0.897 216 N CB 0.170 38.680 38.487 0.037 0.000 1.110 216 N HN 0.912 nan 8.380 nan 0.000 0.439 217 I N -2.279 118.316 120.570 0.042 0.000 2.423 217 I HA -0.211 3.960 4.170 0.001 0.000 0.254 217 I C 0.678 176.781 176.117 -0.024 0.000 1.151 217 I CA 1.527 62.832 61.300 0.008 0.000 1.421 217 I CB -0.409 37.588 38.000 -0.004 0.000 1.079 217 I HN 0.421 nan 8.210 nan 0.000 0.431 218 D N 1.165 121.553 120.400 -0.019 0.000 2.358 218 D HA 0.059 4.699 4.640 0.001 0.000 0.224 218 D C 0.766 177.053 176.300 -0.023 0.000 1.123 218 D CA -0.159 53.821 54.000 -0.033 0.000 0.833 218 D CB -0.169 40.610 40.800 -0.035 0.000 0.946 218 D HN 0.269 nan 8.370 nan 0.000 0.505 219 S N 0.476 116.174 115.700 -0.004 0.000 2.558 219 S HA 0.279 4.750 4.470 0.001 0.000 0.288 219 S C 0.198 174.783 174.600 -0.025 0.000 1.318 219 S CA -0.216 57.978 58.200 -0.009 0.000 1.056 219 S CB 0.251 63.471 63.200 0.034 0.000 0.853 219 S HN 0.463 nan 8.310 nan 0.000 0.505 220 S N 4.175 119.840 115.700 -0.058 0.000 2.627 220 S HA 0.585 5.056 4.470 0.001 0.000 0.283 220 S C -0.490 174.044 174.600 -0.111 0.000 1.127 220 S CA -1.063 57.096 58.200 -0.068 0.000 0.863 220 S CB 0.590 63.758 63.200 -0.054 0.000 1.121 220 S HN 0.677 nan 8.310 nan 0.000 0.479 221 I N 2.325 122.827 120.570 -0.113 0.000 2.587 221 I HA 0.198 4.369 4.170 0.001 0.000 0.284 221 I C -2.139 173.910 176.117 -0.114 0.000 1.134 221 I CA -1.391 59.824 61.300 -0.141 0.000 1.410 221 I CB -0.054 37.874 38.000 -0.121 0.000 1.392 221 I HN 0.460 nan 8.210 nan 0.000 0.545 222 P HA 0.100 nan 4.420 nan 0.000 0.271 222 P C -0.611 176.649 177.300 -0.067 0.000 1.218 222 P CA -0.281 62.767 63.100 -0.087 0.000 0.780 222 P CB 0.535 32.183 31.700 -0.087 0.000 0.901 223 S N 1.414 117.085 115.700 -0.048 0.000 2.549 223 S HA 0.340 4.810 4.470 0.001 0.000 0.286 223 S C 1.374 175.953 174.600 -0.034 0.000 1.314 223 S CA 0.811 58.988 58.200 -0.039 0.000 1.062 223 S CB -0.377 62.805 63.200 -0.030 0.000 0.865 223 S HN 0.928 nan 8.310 nan 0.000 0.498 224 G N 2.120 110.899 108.800 -0.035 0.000 2.198 224 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 224 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 224 G C 0.447 175.330 174.900 -0.028 0.000 1.025 224 G CA 0.333 45.416 45.100 -0.029 0.000 0.769 224 G HN 1.105 nan 8.290 nan 0.000 0.507 225 S N -0.611 115.064 115.700 -0.041 0.000 2.622 225 S HA 0.439 4.910 4.470 0.001 0.000 0.236 225 S C 1.097 175.668 174.600 -0.047 0.000 0.956 225 S CA 0.703 58.878 58.200 -0.042 0.000 0.971 225 S CB 0.112 63.266 63.200 -0.077 0.000 0.782 225 S HN 1.314 nan 8.310 nan 0.000 0.468 226 T N -1.526 113.003 114.554 -0.042 0.000 2.732 226 T HA 0.636 4.987 4.350 0.001 0.000 0.287 226 T C 1.319 176.001 174.700 -0.029 0.000 0.993 226 T CA 0.029 62.105 62.100 -0.041 0.000 0.966 226 T CB 0.066 68.910 68.868 -0.040 0.000 1.047 226 T HN 1.190 nan 8.240 nan 0.000 0.527 227 G N 1.758 110.541 108.800 -0.030 0.000 2.583 227 G HA2 -0.397 3.563 3.960 0.001 0.000 0.292 227 G HA3 -0.397 3.563 3.960 0.001 0.000 0.292 227 G C 0.860 175.757 174.900 -0.006 0.000 1.203 227 G CA 0.915 45.998 45.100 -0.028 0.000 0.987 227 G HN 1.234 nan 8.290 nan 0.000 0.554 228 R N 0.828 121.330 120.500 0.003 0.000 2.241 228 R HA 0.161 4.502 4.340 0.001 0.000 0.224 228 R C 2.277 178.617 176.300 0.067 0.000 1.101 228 R CA 1.866 57.992 56.100 0.043 0.000 0.995 228 R CB -0.403 29.926 30.300 0.048 0.000 0.870 228 R HN 0.512 nan 8.270 nan 0.000 0.463 229 L N 1.122 122.379 121.223 0.057 0.000 2.591 229 L HA 0.175 4.516 4.340 0.001 0.000 0.228 229 L C 0.713 177.629 176.870 0.077 0.000 1.133 229 L CA 0.013 54.918 54.840 0.108 0.000 0.880 229 L CB -0.227 41.883 42.059 0.085 0.000 1.033 229 L HN 0.202 nan 8.230 nan 0.000 0.450 230 L N 0.409 121.642 121.223 0.017 0.000 4.137 230 L HA -0.312 4.028 4.340 0.001 0.000 0.421 230 L C 1.217 177.994 176.870 -0.154 0.000 1.162 230 L CA 0.414 55.227 54.840 -0.046 0.000 0.978 230 L CB -2.404 39.649 42.059 -0.010 0.000 1.957 230 L HN 0.576 nan 8.230 nan 0.000 0.978 231 G N -1.002 107.703 108.800 -0.157 0.000 2.168 231 G HA2 -0.329 3.632 3.960 0.001 0.000 0.257 231 G HA3 -0.329 3.632 3.960 0.001 0.000 0.257 231 G C 0.632 175.297 174.900 -0.391 0.000 0.997 231 G CA 0.621 45.584 45.100 -0.228 0.000 0.708 231 G HN 0.451 nan 8.290 nan 0.000 0.520 232 L N -2.399 118.537 121.223 -0.478 0.000 2.624 232 L HA 0.471 4.811 4.340 0.001 0.000 0.222 232 L C 0.628 176.949 176.870 -0.916 0.000 1.046 232 L CA 0.120 54.438 54.840 -0.871 0.000 0.872 232 L CB 0.211 41.512 42.059 -1.264 0.000 1.190 232 L HN 0.118 nan 8.230 nan 0.000 0.487 233 F N 0.216 120.085 119.950 -0.135 0.000 2.522 233 F HA 0.404 4.932 4.527 0.001 0.000 0.324 233 F C -1.600 174.154 175.800 -0.076 0.000 1.077 233 F CA -2.201 55.743 58.000 -0.093 0.000 0.944 233 F CB 0.536 39.494 39.000 -0.070 0.000 1.175 233 F HN -0.286 nan 8.300 nan 0.000 0.468 234 P HA 0.002 nan 4.420 nan 0.000 0.231 234 P C -0.746 176.583 177.300 0.048 0.000 1.168 234 P CA 1.079 64.207 63.100 0.047 0.000 0.779 234 P CB 0.267 31.985 31.700 0.029 0.000 0.844 235 D N -2.150 118.293 120.400 0.071 0.000 2.768 235 D HA 0.406 5.047 4.640 0.001 0.000 0.327 235 D C -0.572 175.734 176.300 0.009 0.000 1.302 235 D CA -0.874 53.144 54.000 0.030 0.000 0.897 235 D CB -0.140 40.666 40.800 0.010 0.000 1.420 235 D HN -0.176 nan 8.370 nan 0.000 0.494 236 A N -0.235 122.572 122.820 -0.021 0.000 2.507 236 A HA 0.259 4.580 4.320 0.001 0.000 0.270 236 A C 0.074 177.607 177.584 -0.085 0.000 1.318 236 A CA -0.434 51.568 52.037 -0.058 0.000 0.924 236 A CB -0.977 18.002 19.000 -0.035 0.000 1.061 236 A HN 0.381 nan 8.150 nan 0.000 0.516 237 N N 0.000 118.652 118.700 -0.080 0.000 1.763 237 N HA 0.000 4.741 4.740 0.001 0.000 0.220 237 N CA 0.000 53.003 53.050 -0.079 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667