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 1vln_1_E 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 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 D N 2.000 122.391 120.400 -0.015 0.000 2.472 2 D HA 0.406 5.046 4.640 -0.000 0.000 0.237 2 D C 0.399 176.689 176.300 -0.017 0.000 1.141 2 D CA 1.423 55.405 54.000 -0.030 0.000 0.875 2 D CB 0.686 41.439 40.800 -0.080 0.000 1.192 2 D HN 0.419 nan 8.370 nan 0.000 0.450 3 T N 3.057 117.612 114.554 0.002 0.000 2.767 3 T HA 0.527 4.877 4.350 -0.000 0.000 0.284 3 T C 0.019 174.721 174.700 0.003 0.000 0.973 3 T CA -0.674 61.443 62.100 0.027 0.000 0.996 3 T CB 0.788 69.694 68.868 0.063 0.000 0.927 3 T HN 0.127 nan 8.240 nan 0.000 0.456 4 I N 3.316 123.884 120.570 -0.004 0.000 2.533 4 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 4 I C -0.756 175.396 176.117 0.057 0.000 1.056 4 I CA -0.882 60.390 61.300 -0.046 0.000 1.057 4 I CB 2.158 39.961 38.000 -0.328 0.000 1.240 4 I HN 0.352 nan 8.210 nan 0.000 0.423 5 V N 5.089 125.045 119.914 0.070 0.000 2.483 5 V HA 0.859 4.979 4.120 -0.000 0.000 0.297 5 V C -0.027 176.131 176.094 0.107 0.000 1.027 5 V CA -0.357 62.013 62.300 0.116 0.000 0.855 5 V CB 1.758 33.648 31.823 0.112 0.000 0.995 5 V HN 0.920 nan 8.190 nan 0.000 0.424 6 A N 4.310 127.225 122.820 0.159 0.000 2.566 6 A HA 0.946 5.266 4.320 -0.000 0.000 0.292 6 A C -1.455 176.255 177.584 0.208 0.000 1.112 6 A CA -0.626 51.507 52.037 0.160 0.000 0.707 6 A CB 2.332 21.419 19.000 0.145 0.000 1.302 6 A HN 0.634 nan 8.150 nan 0.000 0.409 7 V N 2.148 122.208 119.914 0.243 0.000 2.349 7 V HA 0.361 4.481 4.120 -0.000 0.000 0.284 7 V C -0.308 175.882 176.094 0.161 0.000 1.014 7 V CA -0.411 62.025 62.300 0.226 0.000 0.826 7 V CB 1.011 33.018 31.823 0.307 0.000 1.009 7 V HN 0.988 nan 8.190 nan 0.000 0.431 8 E N 5.189 125.445 120.200 0.093 0.000 2.231 8 E HA 0.660 5.010 4.350 -0.000 0.000 0.277 8 E C -1.258 175.290 176.600 -0.087 0.000 0.999 8 E CA -0.919 55.499 56.400 0.031 0.000 0.827 8 E CB 1.773 31.506 29.700 0.055 0.000 1.101 8 E HN 0.362 nan 8.360 nan 0.000 0.393 9 L N 3.012 124.143 121.223 -0.153 0.000 2.426 9 L HA 0.226 4.566 4.340 -0.000 0.000 0.255 9 L C -0.639 176.209 176.870 -0.037 0.000 1.080 9 L CA -0.346 54.287 54.840 -0.346 0.000 0.960 9 L CB 0.671 42.374 42.059 -0.594 0.000 1.326 9 L HN 0.606 nan 8.230 nan 0.000 0.441 10 D N 0.642 120.991 120.400 -0.086 0.000 2.336 10 D HA 0.097 4.737 4.640 -0.000 0.000 0.249 10 D C 1.287 177.629 176.300 0.071 0.000 1.213 10 D CA 0.118 54.055 54.000 -0.106 0.000 0.870 10 D CB 1.332 41.840 40.800 -0.487 0.000 1.076 10 D HN 0.558 nan 8.370 nan 0.000 0.483 11 T N 1.111 115.790 114.554 0.207 0.000 3.081 11 T HA 0.018 4.368 4.350 -0.000 0.000 0.255 11 T C 0.521 175.425 174.700 0.340 0.000 1.113 11 T CA 0.155 62.404 62.100 0.248 0.000 1.082 11 T CB -0.097 68.902 68.868 0.218 0.000 0.939 11 T HN 0.348 nan 8.240 nan 0.000 0.506 12 Y N 2.644 123.022 120.300 0.130 0.000 2.391 12 Y HA 0.474 5.024 4.550 -0.000 0.000 0.341 12 Y C -2.843 173.070 175.900 0.022 0.000 0.965 12 Y CA -2.814 55.304 58.100 0.029 0.000 1.067 12 Y CB 2.330 40.773 38.460 -0.027 0.000 1.199 12 Y HN -0.107 nan 8.280 nan 0.000 0.450 13 P HA 0.163 nan 4.420 nan 0.000 0.273 13 P C -1.419 175.716 177.300 -0.274 0.000 1.428 13 P CA -0.068 62.809 63.100 -0.372 0.000 0.995 13 P CB 0.009 31.445 31.700 -0.440 0.000 1.286 14 N N 1.498 120.210 118.700 0.020 0.000 3.188 14 N HA 0.039 4.779 4.740 -0.000 0.000 0.279 14 N C 1.554 177.054 175.510 -0.016 0.000 1.213 14 N CA -0.183 52.920 53.050 0.088 0.000 1.138 14 N CB 0.112 38.687 38.487 0.147 0.000 1.417 14 N HN 0.331 nan 8.380 nan 0.000 0.526 15 T N -2.535 111.975 114.554 -0.074 0.000 2.946 15 T HA -0.243 4.107 4.350 -0.000 0.000 0.271 15 T C 1.401 176.065 174.700 -0.061 0.000 1.104 15 T CA 1.155 63.197 62.100 -0.097 0.000 1.114 15 T CB -0.119 68.680 68.868 -0.114 0.000 0.867 15 T HN 0.473 nan 8.240 nan 0.000 0.513 16 D N 2.445 122.827 120.400 -0.029 0.000 2.312 16 D HA -0.098 4.542 4.640 -0.000 0.000 0.211 16 D C 1.649 177.933 176.300 -0.028 0.000 0.964 16 D CA 0.715 54.702 54.000 -0.021 0.000 0.877 16 D CB -0.345 40.454 40.800 -0.002 0.000 0.924 16 D HN 0.782 nan 8.370 nan 0.000 0.515 17 I N -5.027 115.524 120.570 -0.033 0.000 3.856 17 I HA 0.563 4.733 4.170 -0.000 0.000 0.330 17 I C 1.076 177.152 176.117 -0.068 0.000 1.546 17 I CA -0.145 61.128 61.300 -0.045 0.000 1.132 17 I CB 0.790 38.767 38.000 -0.037 0.000 1.157 17 I HN 0.026 nan 8.210 nan 0.000 0.440 18 G N 0.756 109.509 108.800 -0.079 0.000 2.176 18 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 18 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 18 G C -0.324 174.482 174.900 -0.157 0.000 0.986 18 G CA -0.055 44.982 45.100 -0.106 0.000 0.643 18 G HN 0.464 nan 8.290 nan 0.000 0.522 19 D N 2.331 122.633 120.400 -0.163 0.000 2.390 19 D HA 0.406 5.046 4.640 -0.000 0.000 0.249 19 D C -1.224 174.836 176.300 -0.401 0.000 1.144 19 D CA -0.895 52.932 54.000 -0.288 0.000 0.880 19 D CB 1.377 42.100 40.800 -0.127 0.000 1.182 19 D HN 0.222 nan 8.370 nan 0.000 0.451 20 P HA 0.041 nan 4.420 nan 0.000 0.274 20 P C -0.388 176.487 177.300 -0.710 0.000 1.260 20 P CA -0.434 62.273 63.100 -0.656 0.000 0.793 20 P CB 0.547 31.729 31.700 -0.863 0.000 1.048 21 S N 0.641 115.958 115.700 -0.638 0.000 3.983 21 S HA 0.339 4.809 4.470 -0.000 0.000 0.194 21 S C -0.578 173.873 174.600 -0.248 0.000 1.464 21 S CA -0.162 57.814 58.200 -0.373 0.000 1.021 21 S CB -1.569 61.541 63.200 -0.151 0.000 1.424 21 S HN 0.425 nan 8.310 nan 0.000 0.473 22 Y N -2.873 117.427 120.300 0.001 0.000 2.717 22 Y HA 0.439 4.989 4.550 -0.000 0.000 0.345 22 Y C -3.662 172.370 175.900 0.221 0.000 1.187 22 Y CA -2.776 55.366 58.100 0.070 0.000 1.128 22 Y CB -0.319 38.180 38.460 0.066 0.000 1.360 22 Y HN -0.093 nan 8.280 nan 0.000 0.467 23 P HA 0.181 nan 4.420 nan 0.000 0.268 23 P C -0.730 176.914 177.300 0.573 0.000 1.204 23 P CA 0.782 64.099 63.100 0.361 0.000 0.768 23 P CB 0.235 32.027 31.700 0.153 0.000 0.842 24 H N 1.425 120.765 119.070 0.450 0.000 2.960 24 H HA 0.632 5.188 4.556 -0.000 0.000 0.338 24 H C -1.379 174.132 175.328 0.305 0.000 1.261 24 H CA -1.132 55.174 56.048 0.431 0.000 1.136 24 H CB 0.823 30.743 29.762 0.265 0.000 1.875 24 H HN 0.112 nan 8.280 nan 0.000 0.550 25 I N 0.685 121.408 120.570 0.255 0.000 2.436 25 I HA 0.568 4.738 4.170 -0.000 0.000 0.289 25 I C 0.121 176.313 176.117 0.125 0.000 1.010 25 I CA 0.235 61.547 61.300 0.021 0.000 1.098 25 I CB 1.597 39.526 38.000 -0.118 0.000 1.266 25 I HN 0.895 nan 8.210 nan 0.000 0.434 26 G N 6.793 115.650 108.800 0.095 0.000 2.672 26 G HA2 0.629 4.588 3.960 -0.000 0.000 0.292 26 G HA3 0.629 4.588 3.960 -0.000 0.000 0.292 26 G C -1.438 173.509 174.900 0.078 0.000 1.375 26 G CA -0.498 44.667 45.100 0.107 0.000 0.890 26 G HN 0.304 nan 8.290 nan 0.000 0.476 27 I N 1.676 122.274 120.570 0.046 0.000 2.339 27 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 27 I C -1.077 175.042 176.117 0.003 0.000 0.994 27 I CA -0.652 60.682 61.300 0.056 0.000 1.191 27 I CB 1.563 39.590 38.000 0.046 0.000 1.343 27 I HN 0.286 nan 8.210 nan 0.000 0.458 28 D N 7.739 128.187 120.400 0.080 0.000 2.344 28 D HA 0.477 5.117 4.640 -0.000 0.000 0.239 28 D C -0.160 176.222 176.300 0.137 0.000 1.064 28 D CA -0.085 53.965 54.000 0.083 0.000 0.829 28 D CB 2.543 43.459 40.800 0.192 0.000 1.129 28 D HN 0.309 nan 8.370 nan 0.000 0.506 29 I N 2.494 123.114 120.570 0.084 0.000 2.428 29 I HA 0.095 4.265 4.170 -0.000 0.000 0.279 29 I C 0.541 176.741 176.117 0.138 0.000 1.040 29 I CA -0.376 61.002 61.300 0.130 0.000 1.171 29 I CB 0.539 38.621 38.000 0.138 0.000 1.312 29 I HN 0.282 nan 8.210 nan 0.000 0.470 30 K N 1.299 121.831 120.400 0.221 0.000 3.529 30 K HA -0.196 4.124 4.320 -0.000 0.000 0.313 30 K C 0.197 176.954 176.600 0.261 0.000 1.316 30 K CA 1.079 57.512 56.287 0.243 0.000 0.988 30 K CB -1.111 31.471 32.500 0.137 0.000 1.252 30 K HN 0.555 nan 8.250 nan 0.000 0.438 31 S N -0.615 115.149 115.700 0.106 0.000 2.541 31 S HA 0.386 4.856 4.470 -0.000 0.000 0.271 31 S C 0.192 174.265 174.600 -0.879 0.000 1.133 31 S CA -0.381 57.623 58.200 -0.326 0.000 0.876 31 S CB 2.345 65.439 63.200 -0.177 0.000 1.105 31 S HN 0.142 nan 8.310 nan 0.000 0.470 32 V N 4.149 123.213 119.914 -1.418 0.000 3.305 32 V HA 0.239 4.359 4.120 -0.000 0.000 0.269 32 V C 0.732 176.567 176.094 -0.432 0.000 1.157 32 V CA 1.072 62.696 62.300 -1.128 0.000 1.157 32 V CB -0.637 30.689 31.823 -0.830 0.000 0.772 32 V HN 0.712 nan 8.190 nan 0.000 0.498 33 R N 1.586 121.883 120.500 -0.338 0.000 2.408 33 R HA 0.311 4.651 4.340 -0.000 0.000 0.308 33 R C 0.517 176.722 176.300 -0.157 0.000 1.210 33 R CA -0.063 55.923 56.100 -0.190 0.000 1.115 33 R CB 0.459 30.664 30.300 -0.158 0.000 1.127 33 R HN 0.378 nan 8.270 nan 0.000 0.523 34 S N 2.455 118.085 115.700 -0.116 0.000 2.553 34 S HA -0.070 4.400 4.470 -0.000 0.000 0.293 34 S C 1.200 175.705 174.600 -0.158 0.000 1.296 34 S CA -0.079 58.060 58.200 -0.103 0.000 1.046 34 S CB 0.624 63.806 63.200 -0.030 0.000 0.810 34 S HN 0.465 nan 8.310 nan 0.000 0.505 35 K N 1.144 121.384 120.400 -0.268 0.000 2.243 35 K HA 0.166 4.486 4.320 -0.000 0.000 0.201 35 K C 0.551 176.947 176.600 -0.340 0.000 1.051 35 K CA 0.945 56.965 56.287 -0.446 0.000 0.970 35 K CB -0.009 31.832 32.500 -1.097 0.000 0.755 35 K HN 0.600 nan 8.250 nan 0.000 0.465 36 K N 0.303 120.565 120.400 -0.230 0.000 2.557 36 K HA 0.169 4.489 4.320 -0.000 0.000 0.261 36 K C -1.365 175.237 176.600 0.003 0.000 0.932 36 K CA -0.300 55.948 56.287 -0.064 0.000 0.829 36 K CB 1.729 34.238 32.500 0.015 0.000 1.358 36 K HN 0.026 nan 8.250 nan 0.000 0.430 37 T N -0.567 114.017 114.554 0.049 0.000 2.887 37 T HA 0.917 5.267 4.350 -0.000 0.000 0.292 37 T C -1.040 173.752 174.700 0.153 0.000 1.087 37 T CA -0.927 61.242 62.100 0.115 0.000 1.009 37 T CB 1.877 70.799 68.868 0.091 0.000 1.203 37 T HN 0.609 nan 8.240 nan 0.000 0.518 38 A N 0.981 123.932 122.820 0.217 0.000 2.486 38 A HA 0.735 5.055 4.320 -0.000 0.000 0.300 38 A C -0.473 177.308 177.584 0.328 0.000 1.048 38 A CA -1.045 51.122 52.037 0.216 0.000 0.696 38 A CB 1.513 20.603 19.000 0.149 0.000 1.278 38 A HN 1.061 nan 8.150 nan 0.000 0.405 39 K N 0.880 121.439 120.400 0.265 0.000 2.448 39 K HA 0.201 4.521 4.320 -0.000 0.000 0.278 39 K C -1.139 175.663 176.600 0.337 0.000 1.009 39 K CA 0.200 56.623 56.287 0.227 0.000 0.995 39 K CB 0.418 32.777 32.500 -0.235 0.000 0.917 39 K HN 0.629 nan 8.250 nan 0.000 0.481 40 W N 4.503 125.911 121.300 0.181 0.000 2.538 40 W HA 0.328 4.988 4.660 -0.000 0.000 0.322 40 W C -1.345 175.265 176.519 0.151 0.000 1.028 40 W CA -1.302 56.141 57.345 0.163 0.000 1.228 40 W CB 0.654 30.218 29.460 0.173 0.000 1.356 40 W HN 0.578 nan 8.180 nan 0.000 0.452 41 N N 6.070 124.800 118.700 0.051 0.000 2.868 41 N HA 0.109 4.849 4.740 -0.000 0.000 0.252 41 N C 0.412 175.684 175.510 -0.396 0.000 1.130 41 N CA -0.279 52.690 53.050 -0.135 0.000 1.026 41 N CB 0.513 38.988 38.487 -0.020 0.000 1.335 41 N HN 0.276 nan 8.380 nan 0.000 0.516 42 M N 1.387 120.517 119.600 -0.783 0.000 2.245 42 M HA 0.041 4.521 4.480 -0.000 0.000 0.344 42 M C -0.516 175.471 176.300 -0.521 0.000 1.170 42 M CA 0.490 55.252 55.300 -0.896 0.000 1.135 42 M CB 0.505 32.408 32.600 -1.162 0.000 1.574 42 M HN 0.425 nan 8.290 nan 0.000 0.452 43 Q N 3.664 123.128 119.800 -0.559 0.000 2.456 43 Q HA 0.217 4.557 4.340 -0.000 0.000 0.252 43 Q C -0.925 174.921 176.000 -0.256 0.000 1.042 43 Q CA -0.514 54.973 55.803 -0.527 0.000 0.766 43 Q CB 0.596 28.788 28.738 -0.909 0.000 1.196 43 Q HN 0.593 nan 8.270 nan 0.000 0.504 44 N N 1.155 119.749 118.700 -0.178 0.000 2.374 44 N HA 0.014 4.754 4.740 -0.000 0.000 0.269 44 N C 0.903 176.380 175.510 -0.054 0.000 1.310 44 N CA 1.923 54.923 53.050 -0.083 0.000 0.877 44 N CB 0.257 38.689 38.487 -0.091 0.000 1.096 44 N HN 0.855 nan 8.380 nan 0.000 0.484 45 G N 2.021 110.822 108.800 0.002 0.000 2.194 45 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.236 45 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.236 45 G C -0.329 174.578 174.900 0.013 0.000 0.987 45 G CA -0.051 45.054 45.100 0.009 0.000 0.635 45 G HN 0.560 nan 8.290 nan 0.000 0.520 46 K N 0.520 120.926 120.400 0.010 0.000 2.156 46 K HA 0.704 5.024 4.320 -0.000 0.000 0.254 46 K C 0.153 176.824 176.600 0.119 0.000 0.950 46 K CA -0.940 55.370 56.287 0.038 0.000 0.849 46 K CB 2.212 34.687 32.500 -0.042 0.000 1.100 46 K HN 0.133 nan 8.250 nan 0.000 0.434 47 V N 2.170 122.114 119.914 0.050 0.000 2.427 47 V HA 0.302 4.422 4.120 -0.000 0.000 0.268 47 V C 0.891 176.874 176.094 -0.186 0.000 1.046 47 V CA -0.137 62.109 62.300 -0.090 0.000 0.970 47 V CB 0.686 32.478 31.823 -0.053 0.000 1.001 47 V HN 0.854 nan 8.190 nan 0.000 0.476 48 G N 3.663 112.029 108.800 -0.723 0.000 2.601 48 G HA2 0.691 4.651 3.960 -0.000 0.000 0.317 48 G HA3 0.691 4.651 3.960 -0.000 0.000 0.317 48 G C -0.657 173.724 174.900 -0.866 0.000 1.246 48 G CA -0.448 44.062 45.100 -0.983 0.000 1.012 48 G HN 0.555 nan 8.290 nan 0.000 0.494 49 T N -0.311 113.930 114.554 -0.522 0.000 2.916 49 T HA 0.654 5.004 4.350 -0.000 0.000 0.298 49 T C -0.464 173.997 174.700 -0.398 0.000 1.031 49 T CA -0.077 61.784 62.100 -0.397 0.000 0.993 49 T CB 1.664 70.324 68.868 -0.346 0.000 1.045 49 T HN 0.948 nan 8.240 nan 0.000 0.454 50 A N 3.026 125.463 122.820 -0.639 0.000 2.342 50 A HA 0.775 5.095 4.320 -0.000 0.000 0.323 50 A C -0.972 176.227 177.584 -0.642 0.000 1.125 50 A CA -0.720 50.914 52.037 -0.672 0.000 0.785 50 A CB 0.856 19.233 19.000 -1.038 0.000 1.221 50 A HN 0.899 nan 8.150 nan 0.000 0.463 51 H N 1.625 120.581 119.070 -0.189 0.000 2.589 51 H HA 0.549 5.105 4.556 -0.000 0.000 0.351 51 H C -1.433 173.872 175.328 -0.038 0.000 1.074 51 H CA -0.280 55.714 56.048 -0.091 0.000 1.203 51 H CB 1.740 31.465 29.762 -0.062 0.000 1.558 51 H HN 0.514 nan 8.280 nan 0.000 0.522 52 I N 4.827 125.471 120.570 0.123 0.000 2.466 52 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 52 I C 0.085 176.290 176.117 0.147 0.000 1.026 52 I CA -0.477 60.912 61.300 0.148 0.000 1.078 52 I CB 1.821 39.929 38.000 0.181 0.000 1.249 52 I HN 0.400 nan 8.210 nan 0.000 0.429 53 I N 3.016 123.634 120.570 0.079 0.000 2.785 53 I HA 0.703 4.873 4.170 -0.000 0.000 0.302 53 I C -1.611 174.417 176.117 -0.148 0.000 1.069 53 I CA -1.086 60.183 61.300 -0.051 0.000 1.045 53 I CB 2.404 40.365 38.000 -0.065 0.000 1.236 53 I HN 0.600 nan 8.210 nan 0.000 0.429 54 Y N 3.822 123.795 120.300 -0.545 0.000 2.521 54 Y HA 0.517 5.067 4.550 -0.000 0.000 0.332 54 Y C -1.827 173.825 175.900 -0.413 0.000 1.121 54 Y CA -0.672 57.083 58.100 -0.574 0.000 1.037 54 Y CB 1.934 39.775 38.460 -1.032 0.000 1.330 54 Y HN 0.949 nan 8.280 nan 0.000 0.452 55 N N 0.167 118.266 118.700 -1.001 0.000 2.405 55 N HA 0.295 5.035 4.740 -0.000 0.000 0.274 55 N C -0.829 174.233 175.510 -0.746 0.000 1.170 55 N CA -0.234 52.457 53.050 -0.598 0.000 0.848 55 N CB 1.652 39.944 38.487 -0.326 0.000 1.629 55 N HN 0.415 nan 8.380 nan 0.000 0.481 56 S N -0.370 115.139 115.700 -0.319 0.000 2.603 56 S HA 0.026 4.496 4.470 -0.000 0.000 0.220 56 S C 1.132 175.640 174.600 -0.153 0.000 0.967 56 S CA 0.358 58.454 58.200 -0.173 0.000 0.920 56 S CB -0.357 62.850 63.200 0.012 0.000 0.773 56 S HN 0.357 nan 8.310 nan 0.000 0.529 57 V N 2.339 122.149 119.914 -0.173 0.000 2.331 57 V HA -0.065 4.055 4.120 -0.000 0.000 0.242 57 V C 2.255 178.261 176.094 -0.146 0.000 1.034 57 V CA 1.796 64.019 62.300 -0.129 0.000 1.027 57 V CB -0.507 31.247 31.823 -0.115 0.000 0.667 57 V HN 0.414 nan 8.190 nan 0.000 0.457 58 D N -0.226 120.057 120.400 -0.197 0.000 2.194 58 D HA -0.031 4.609 4.640 -0.000 0.000 0.204 58 D C 0.882 177.060 176.300 -0.203 0.000 0.964 58 D CA 0.420 54.309 54.000 -0.185 0.000 0.846 58 D CB -0.123 40.558 40.800 -0.197 0.000 0.962 58 D HN 0.395 nan 8.370 nan 0.000 0.490 59 K N 0.118 120.329 120.400 -0.316 0.000 3.244 59 K HA -0.216 4.104 4.320 -0.000 0.000 0.270 59 K C 0.092 176.610 176.600 -0.137 0.000 1.016 59 K CA 0.261 56.399 56.287 -0.248 0.000 0.754 59 K CB -1.139 31.309 32.500 -0.087 0.000 1.326 59 K HN 0.160 nan 8.250 nan 0.000 0.465 60 R N 1.240 121.597 120.500 -0.238 0.000 2.538 60 R HA 0.388 4.728 4.340 -0.000 0.000 0.292 60 R C -1.556 174.785 176.300 0.068 0.000 1.008 60 R CA -0.912 55.159 56.100 -0.049 0.000 0.896 60 R CB 1.099 31.349 30.300 -0.083 0.000 1.187 60 R HN 0.118 nan 8.270 nan 0.000 0.440 61 L N 3.139 124.516 121.223 0.256 0.000 2.272 61 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 61 L C -1.135 175.857 176.870 0.203 0.000 1.032 61 L CA 0.326 55.356 54.840 0.315 0.000 0.810 61 L CB 1.697 43.984 42.059 0.379 0.000 1.205 61 L HN 0.604 nan 8.230 nan 0.000 0.422 62 S N 3.247 119.032 115.700 0.142 0.000 2.600 62 S HA 0.982 5.452 4.470 -0.000 0.000 0.300 62 S C -0.842 173.827 174.600 0.114 0.000 1.087 62 S CA -0.414 57.849 58.200 0.106 0.000 0.965 62 S CB 1.881 65.109 63.200 0.047 0.000 1.089 62 S HN 0.891 nan 8.310 nan 0.000 0.496 63 A N 1.109 123.984 122.820 0.092 0.000 2.520 63 A HA 0.766 5.086 4.320 -0.000 0.000 0.298 63 A C -1.595 176.015 177.584 0.042 0.000 1.051 63 A CA -0.655 51.428 52.037 0.077 0.000 0.690 63 A CB 1.261 20.311 19.000 0.082 0.000 1.281 63 A HN 0.642 nan 8.150 nan 0.000 0.402 64 V N 1.516 121.455 119.914 0.041 0.000 2.525 64 V HA 0.605 4.725 4.120 -0.000 0.000 0.299 64 V C -0.499 175.594 176.094 -0.002 0.000 1.034 64 V CA -0.652 61.673 62.300 0.041 0.000 0.863 64 V CB 1.382 33.257 31.823 0.087 0.000 0.999 64 V HN 0.728 nan 8.190 nan 0.000 0.423 65 V N 3.821 123.699 119.914 -0.059 0.000 2.555 65 V HA 0.885 5.005 4.120 -0.000 0.000 0.302 65 V C 0.082 176.171 176.094 -0.009 0.000 1.038 65 V CA -0.189 62.031 62.300 -0.132 0.000 0.887 65 V CB 1.888 33.476 31.823 -0.392 0.000 0.991 65 V HN 1.100 nan 8.190 nan 0.000 0.434 66 S N 3.122 118.780 115.700 -0.070 0.000 2.656 66 S HA 0.860 5.330 4.470 -0.000 0.000 0.273 66 S C -1.696 172.755 174.600 -0.247 0.000 1.168 66 S CA -0.886 57.298 58.200 -0.027 0.000 0.817 66 S CB 1.769 65.002 63.200 0.055 0.000 1.146 66 S HN 0.429 nan 8.310 nan 0.000 0.475 67 Y N -0.232 120.127 120.300 0.098 0.000 2.524 67 Y HA 0.604 5.154 4.550 -0.000 0.000 0.347 67 Y C -2.764 173.155 175.900 0.031 0.000 1.005 67 Y CA -2.029 56.097 58.100 0.043 0.000 1.025 67 Y CB 1.522 40.014 38.460 0.053 0.000 1.275 67 Y HN 0.465 nan 8.280 nan 0.000 0.460 68 P HA 0.087 nan 4.420 nan 0.000 0.266 68 P C -0.675 176.680 177.300 0.093 0.000 1.195 68 P CA 0.373 63.532 63.100 0.098 0.000 0.768 68 P CB 0.250 31.991 31.700 0.068 0.000 0.838 69 N N -0.982 117.759 118.700 0.069 0.000 2.721 69 N HA -0.127 4.613 4.740 -0.000 0.000 0.249 69 N C -0.301 175.245 175.510 0.061 0.000 1.072 69 N CA 0.714 53.796 53.050 0.053 0.000 0.710 69 N CB -1.344 37.164 38.487 0.035 0.000 0.993 69 N HN 0.559 nan 8.380 nan 0.000 0.547 70 A N -0.680 122.195 122.820 0.091 0.000 2.564 70 A HA 0.697 5.017 4.320 -0.000 0.000 0.288 70 A C -1.134 176.519 177.584 0.113 0.000 1.164 70 A CA -0.759 51.340 52.037 0.103 0.000 0.712 70 A CB 1.216 20.307 19.000 0.152 0.000 1.303 70 A HN 0.085 nan 8.150 nan 0.000 0.418 71 D N 0.402 120.871 120.400 0.115 0.000 2.348 71 D HA 0.572 5.212 4.640 -0.000 0.000 0.249 71 D C 0.081 176.473 176.300 0.153 0.000 1.110 71 D CA 0.469 54.534 54.000 0.109 0.000 0.967 71 D CB 1.102 41.953 40.800 0.085 0.000 1.139 71 D HN 0.411 nan 8.370 nan 0.000 0.466 72 S N -0.183 115.592 115.700 0.125 0.000 2.651 72 S HA 0.776 5.246 4.470 -0.000 0.000 0.291 72 S C -0.585 174.098 174.600 0.138 0.000 1.141 72 S CA -0.909 57.371 58.200 0.134 0.000 1.027 72 S CB 1.720 64.973 63.200 0.088 0.000 1.043 72 S HN 0.509 nan 8.310 nan 0.000 0.530 73 A N 1.532 124.438 122.820 0.144 0.000 2.330 73 A HA 0.771 5.091 4.320 -0.000 0.000 0.327 73 A C -0.255 177.369 177.584 0.066 0.000 1.155 73 A CA -0.585 51.531 52.037 0.131 0.000 0.803 73 A CB 0.792 19.905 19.000 0.188 0.000 1.208 73 A HN 0.642 nan 8.150 nan 0.000 0.477 74 T N 0.752 115.345 114.554 0.065 0.000 2.907 74 T HA 0.669 5.019 4.350 -0.000 0.000 0.292 74 T C -1.244 173.494 174.700 0.063 0.000 1.043 74 T CA -0.514 61.616 62.100 0.051 0.000 1.003 74 T CB 1.694 70.589 68.868 0.046 0.000 1.084 74 T HN 1.122 nan 8.240 nan 0.000 0.483 75 V N 1.719 121.673 119.914 0.067 0.000 2.817 75 V HA 0.701 4.821 4.120 -0.000 0.000 0.303 75 V C -1.464 174.694 176.094 0.107 0.000 1.151 75 V CA -0.313 62.040 62.300 0.089 0.000 0.929 75 V CB 2.305 34.182 31.823 0.090 0.000 1.030 75 V HN 0.990 nan 8.190 nan 0.000 0.427 76 S N 5.275 121.051 115.700 0.127 0.000 2.548 76 S HA 0.837 5.307 4.470 -0.000 0.000 0.286 76 S C -1.861 172.881 174.600 0.237 0.000 1.098 76 S CA -0.521 57.768 58.200 0.147 0.000 0.930 76 S CB 1.981 65.234 63.200 0.088 0.000 1.070 76 S HN 0.845 nan 8.310 nan 0.000 0.480 77 Y N 1.216 121.561 120.300 0.075 0.000 2.441 77 Y HA 0.318 4.868 4.550 -0.000 0.000 0.334 77 Y C -1.718 174.232 175.900 0.083 0.000 1.061 77 Y CA -1.023 57.122 58.100 0.075 0.000 1.032 77 Y CB 1.222 39.734 38.460 0.087 0.000 1.266 77 Y HN 0.567 nan 8.280 nan 0.000 0.441 78 D N 5.019 125.146 120.400 -0.455 0.000 2.338 78 D HA 0.357 4.997 4.640 -0.000 0.000 0.255 78 D C -0.924 175.122 176.300 -0.422 0.000 1.237 78 D CA 0.588 54.387 54.000 -0.335 0.000 0.883 78 D CB 1.571 42.207 40.800 -0.272 0.000 1.087 78 D HN 0.329 nan 8.370 nan 0.000 0.485 79 V N 2.442 122.298 119.914 -0.097 0.000 2.851 79 V HA 0.207 4.327 4.120 -0.000 0.000 0.307 79 V C -1.570 174.604 176.094 0.133 0.000 1.129 79 V CA -0.843 61.466 62.300 0.015 0.000 0.932 79 V CB 2.665 34.586 31.823 0.162 0.000 1.024 79 V HN 0.285 nan 8.190 nan 0.000 0.426 80 D N 5.166 125.605 120.400 0.065 0.000 2.485 80 D HA 0.324 4.964 4.640 -0.000 0.000 0.221 80 D C 1.151 177.453 176.300 0.002 0.000 1.112 80 D CA -0.168 53.866 54.000 0.057 0.000 0.911 80 D CB 1.044 41.830 40.800 -0.023 0.000 1.019 80 D HN 0.574 nan 8.370 nan 0.000 0.516 81 L N 1.985 123.216 121.223 0.013 0.000 2.353 81 L HA -0.136 4.204 4.340 -0.000 0.000 0.220 81 L C 1.333 178.072 176.870 -0.218 0.000 1.133 81 L CA 0.618 55.412 54.840 -0.077 0.000 0.798 81 L CB -0.100 41.864 42.059 -0.159 0.000 0.922 81 L HN 0.247 nan 8.230 nan 0.000 0.445 82 D N 0.185 120.320 120.400 -0.442 0.000 2.221 82 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 82 D C 1.667 177.551 176.300 -0.693 0.000 0.982 82 D CA 1.072 54.408 54.000 -1.107 0.000 0.857 82 D CB -0.191 40.048 40.800 -0.935 0.000 0.934 82 D HN 0.411 nan 8.370 nan 0.000 0.475 83 N N -0.273 118.243 118.700 -0.306 0.000 2.280 83 N HA 0.017 4.757 4.740 -0.000 0.000 0.192 83 N C 1.224 176.716 175.510 -0.031 0.000 1.109 83 N CA 0.079 53.045 53.050 -0.139 0.000 0.855 83 N CB 1.452 39.886 38.487 -0.088 0.000 0.974 83 N HN 0.101 nan 8.380 nan 0.000 0.482 84 V N 0.614 120.522 119.914 -0.010 0.000 2.743 84 V HA 0.193 4.313 4.120 -0.000 0.000 0.237 84 V C 0.971 177.137 176.094 0.119 0.000 1.113 84 V CA 0.613 62.950 62.300 0.062 0.000 1.141 84 V CB 0.302 32.167 31.823 0.071 0.000 0.873 84 V HN 0.025 nan 8.190 nan 0.000 0.486 85 L N 1.703 123.031 121.223 0.175 0.000 2.352 85 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 85 L C -2.274 174.881 176.870 0.475 0.000 1.034 85 L CA -1.849 53.156 54.840 0.275 0.000 0.806 85 L CB 1.181 43.402 42.059 0.269 0.000 1.244 85 L HN 0.085 nan 8.230 nan 0.000 0.447 86 P HA 0.037 nan 4.420 nan 0.000 0.274 86 P C -0.006 177.351 177.300 0.095 0.000 1.256 86 P CA -0.321 62.940 63.100 0.269 0.000 0.795 86 P CB 0.901 32.699 31.700 0.162 0.000 1.038 87 E N -0.173 119.845 120.200 -0.303 0.000 2.150 87 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 87 E C -0.365 175.914 176.600 -0.536 0.000 0.985 87 E CA 0.906 56.718 56.400 -0.980 0.000 0.814 87 E CB 0.072 29.238 29.700 -0.889 0.000 0.752 87 E HN 0.410 nan 8.360 nan 0.000 0.466 88 W N 0.333 121.541 121.300 -0.153 0.000 2.656 88 W HA 0.381 5.041 4.660 -0.000 0.000 0.327 88 W C -0.511 175.987 176.519 -0.035 0.000 1.041 88 W CA -0.854 56.444 57.345 -0.078 0.000 1.229 88 W CB 1.511 30.896 29.460 -0.125 0.000 1.397 88 W HN -0.232 nan 8.180 nan 0.000 0.479 89 V N 0.136 120.179 119.914 0.215 0.000 3.156 89 V HA 0.695 4.815 4.120 -0.000 0.000 0.310 89 V C -0.825 175.324 176.094 0.091 0.000 1.234 89 V CA -1.790 60.583 62.300 0.121 0.000 1.065 89 V CB 2.219 34.083 31.823 0.067 0.000 1.088 89 V HN 0.515 nan 8.190 nan 0.000 0.451 90 R N 0.253 120.766 120.500 0.022 0.000 2.621 90 R HA 0.785 5.125 4.340 -0.000 0.000 0.292 90 R C -1.201 175.012 176.300 -0.144 0.000 0.969 90 R CA -0.531 55.557 56.100 -0.018 0.000 0.887 90 R CB 2.266 32.555 30.300 -0.017 0.000 1.180 90 R HN 1.001 nan 8.270 nan 0.000 0.450 91 V N -0.525 119.277 119.914 -0.187 0.000 2.547 91 V HA 1.011 5.131 4.120 -0.000 0.000 0.299 91 V C 0.069 175.996 176.094 -0.278 0.000 1.040 91 V CA -0.321 61.755 62.300 -0.372 0.000 0.913 91 V CB 1.575 33.165 31.823 -0.389 0.000 0.992 91 V HN 0.907 nan 8.190 nan 0.000 0.449 92 G N 2.634 110.952 108.800 -0.803 0.000 2.619 92 G HA2 0.644 4.604 3.960 -0.000 0.000 0.305 92 G HA3 0.644 4.604 3.960 -0.000 0.000 0.305 92 G C -1.880 172.487 174.900 -0.889 0.000 1.330 92 G CA -1.039 43.679 45.100 -0.637 0.000 0.789 92 G HN 0.865 nan 8.290 nan 0.000 0.487 93 L N 0.385 121.256 121.223 -0.587 0.000 2.362 93 L HA 0.781 5.121 4.340 -0.000 0.000 0.271 93 L C 0.056 176.915 176.870 -0.019 0.000 1.002 93 L CA -0.803 53.782 54.840 -0.425 0.000 0.818 93 L CB 2.214 43.815 42.059 -0.764 0.000 1.298 93 L HN 0.568 nan 8.230 nan 0.000 0.420 94 S N 1.224 116.937 115.700 0.022 0.000 2.599 94 S HA 0.973 5.443 4.470 -0.000 0.000 0.287 94 S C -1.354 173.204 174.600 -0.071 0.000 1.105 94 S CA -0.159 58.034 58.200 -0.011 0.000 0.899 94 S CB 2.053 65.196 63.200 -0.095 0.000 1.100 94 S HN 0.817 nan 8.310 nan 0.000 0.482 95 A N 1.423 124.204 122.820 -0.065 0.000 2.597 95 A HA 0.834 5.154 4.320 -0.000 0.000 0.292 95 A C -0.877 176.689 177.584 -0.029 0.000 1.057 95 A CA -0.246 51.766 52.037 -0.041 0.000 0.674 95 A CB 1.002 19.978 19.000 -0.040 0.000 1.278 95 A HN 1.755 nan 8.150 nan 0.000 0.416 96 S N -0.628 115.070 115.700 -0.004 0.000 2.588 96 S HA 0.922 5.392 4.470 -0.000 0.000 0.269 96 S C -0.480 174.133 174.600 0.021 0.000 1.157 96 S CA 0.116 58.316 58.200 0.001 0.000 0.824 96 S CB 1.400 64.597 63.200 -0.005 0.000 1.126 96 S HN 2.318 nan 8.310 nan 0.000 0.464 97 T N -2.075 112.487 114.554 0.014 0.000 2.865 97 T HA 0.942 5.292 4.350 -0.000 0.000 0.294 97 T C 0.373 175.074 174.700 0.002 0.000 1.119 97 T CA -0.193 61.920 62.100 0.023 0.000 1.007 97 T CB 1.240 70.122 68.868 0.024 0.000 1.225 97 T HN 1.480 nan 8.240 nan 0.000 0.515 98 G N -0.413 108.384 108.800 -0.006 0.000 3.495 98 G HA2 0.399 4.358 3.960 -0.000 0.000 0.178 98 G HA3 0.399 4.358 3.960 -0.000 0.000 0.178 98 G C 0.598 175.453 174.900 -0.076 0.000 1.262 98 G CA -0.096 44.982 45.100 -0.036 0.000 1.096 98 G HN 0.812 nan 8.290 nan 0.000 0.727 99 L N -0.463 120.683 121.223 -0.128 0.000 2.046 99 L HA 0.237 4.577 4.340 -0.000 0.000 0.208 99 L C 0.528 177.138 176.870 -0.433 0.000 1.077 99 L CA 0.999 55.659 54.840 -0.301 0.000 0.747 99 L CB -0.199 41.620 42.059 -0.400 0.000 0.896 99 L HN 0.353 nan 8.230 nan 0.000 0.432 100 Y N 0.289 120.524 120.300 -0.110 0.000 2.453 100 Y HA 0.408 4.958 4.550 -0.000 0.000 0.326 100 Y C 0.012 175.895 175.900 -0.028 0.000 1.186 100 Y CA -0.855 57.213 58.100 -0.054 0.000 1.200 100 Y CB 0.959 39.389 38.460 -0.050 0.000 1.247 100 Y HN -0.018 nan 8.280 nan 0.000 0.482 101 K N 0.349 120.836 120.400 0.145 0.000 2.480 101 K HA 0.776 5.096 4.320 -0.000 0.000 0.258 101 K C -1.630 175.030 176.600 0.101 0.000 0.990 101 K CA -1.003 55.339 56.287 0.091 0.000 0.857 101 K CB 3.224 35.749 32.500 0.042 0.000 1.384 101 K HN 0.792 nan 8.250 nan 0.000 0.446 102 E N -0.189 120.061 120.200 0.083 0.000 2.437 102 E HA 0.227 4.577 4.350 -0.000 0.000 0.280 102 E C -1.303 175.342 176.600 0.075 0.000 1.044 102 E CA -1.068 55.383 56.400 0.085 0.000 0.826 102 E CB 1.505 31.268 29.700 0.106 0.000 1.358 102 E HN 0.696 nan 8.360 nan 0.000 0.459 103 T N -0.739 113.865 114.554 0.082 0.000 2.889 103 T HA 0.411 4.761 4.350 -0.000 0.000 0.291 103 T C -0.204 174.557 174.700 0.101 0.000 0.995 103 T CA -0.701 61.445 62.100 0.077 0.000 1.092 103 T CB 0.203 69.117 68.868 0.076 0.000 0.954 103 T HN 0.524 nan 8.240 nan 0.000 0.506 104 N N 1.301 120.046 118.700 0.075 0.000 2.757 104 N HA 0.252 4.992 4.740 -0.000 0.000 0.296 104 N C -0.964 174.580 175.510 0.056 0.000 1.874 104 N CA -0.549 52.547 53.050 0.077 0.000 0.885 104 N CB 0.979 39.484 38.487 0.030 0.000 1.242 104 N HN 0.578 nan 8.380 nan 0.000 0.488 105 T N 1.188 115.802 114.554 0.101 0.000 2.856 105 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 105 T C 0.130 174.900 174.700 0.117 0.000 0.980 105 T CA -0.104 62.039 62.100 0.070 0.000 1.091 105 T CB 1.146 70.066 68.868 0.088 0.000 0.936 105 T HN 0.091 nan 8.240 nan 0.000 0.503 106 I N 4.000 124.583 120.570 0.022 0.000 2.406 106 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 106 I C 0.188 176.381 176.117 0.128 0.000 0.999 106 I CA -0.624 60.729 61.300 0.089 0.000 1.124 106 I CB 1.667 39.627 38.000 -0.066 0.000 1.289 106 I HN 0.519 nan 8.210 nan 0.000 0.441 107 L N 4.190 125.581 121.223 0.281 0.000 2.463 107 L HA 0.160 4.500 4.340 -0.000 0.000 0.219 107 L C 0.787 177.964 176.870 0.511 0.000 1.088 107 L CA 0.641 55.682 54.840 0.336 0.000 0.849 107 L CB -0.138 42.049 42.059 0.213 0.000 1.012 107 L HN 0.794 nan 8.230 nan 0.000 0.468 108 S N -2.827 113.208 115.700 0.558 0.000 2.567 108 S HA 0.562 5.032 4.470 -0.000 0.000 0.270 108 S C -2.165 172.866 174.600 0.718 0.000 1.152 108 S CA -0.750 57.787 58.200 0.562 0.000 0.835 108 S CB 1.657 65.056 63.200 0.331 0.000 1.115 108 S HN 0.076 nan 8.310 nan 0.000 0.459 109 W N 2.468 124.053 121.300 0.475 0.000 3.651 109 W HA 0.629 5.289 4.660 -0.000 0.000 0.322 109 W C -1.249 175.470 176.519 0.334 0.000 1.132 109 W CA -0.265 57.375 57.345 0.492 0.000 1.277 109 W CB 1.365 31.230 29.460 0.676 0.000 1.249 109 W HN 1.266 nan 8.180 nan 0.000 0.448 110 S N 4.633 120.481 115.700 0.248 0.000 2.566 110 S HA 0.911 5.381 4.470 -0.000 0.000 0.298 110 S C -1.559 172.824 174.600 -0.362 0.000 1.083 110 S CA -0.543 57.530 58.200 -0.211 0.000 0.978 110 S CB 2.743 65.919 63.200 -0.040 0.000 1.073 110 S HN 0.620 nan 8.310 nan 0.000 0.491 111 F N 0.547 119.890 119.950 -1.010 0.000 2.615 111 F HA 0.621 5.148 4.527 -0.000 0.000 0.312 111 F C -1.276 174.175 175.800 -0.582 0.000 1.119 111 F CA 0.026 57.509 58.000 -0.862 0.000 0.979 111 F CB 2.035 40.210 39.000 -1.374 0.000 1.266 111 F HN 0.780 nan 8.300 nan 0.000 0.444 112 T N 3.464 117.464 114.554 -0.923 0.000 2.921 112 T HA 0.572 4.922 4.350 -0.000 0.000 0.297 112 T C -1.420 172.841 174.700 -0.733 0.000 1.013 112 T CA -0.810 60.969 62.100 -0.536 0.000 0.990 112 T CB 1.703 70.428 68.868 -0.237 0.000 1.023 112 T HN 0.541 nan 8.240 nan 0.000 0.447 113 S N 2.129 117.588 115.700 -0.401 0.000 2.571 113 S HA 0.649 5.119 4.470 -0.000 0.000 0.284 113 S C -1.357 173.224 174.600 -0.031 0.000 1.128 113 S CA -0.783 57.317 58.200 -0.166 0.000 0.970 113 S CB 0.671 63.877 63.200 0.011 0.000 1.039 113 S HN 0.583 nan 8.310 nan 0.000 0.485 114 K N 2.501 122.905 120.400 0.007 0.000 2.427 114 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 114 K C -1.814 174.802 176.600 0.026 0.000 0.931 114 K CA -0.849 55.444 56.287 0.011 0.000 0.793 114 K CB 2.004 34.503 32.500 -0.002 0.000 1.211 114 K HN 0.347 nan 8.250 nan 0.000 0.426 115 L N 2.983 124.213 121.223 0.011 0.000 2.406 115 L HA 0.338 4.678 4.340 -0.000 0.000 0.270 115 L C -1.401 175.473 176.870 0.007 0.000 0.982 115 L CA -0.353 54.483 54.840 -0.007 0.000 0.843 115 L CB 1.424 43.439 42.059 -0.074 0.000 1.225 115 L HN 0.457 nan 8.230 nan 0.000 0.412 116 K N 3.005 123.420 120.400 0.026 0.000 2.334 116 K HA 0.585 4.905 4.320 -0.000 0.000 0.265 116 K C -0.237 176.384 176.600 0.036 0.000 1.039 116 K CA -0.344 55.973 56.287 0.049 0.000 0.920 116 K CB 1.436 33.986 32.500 0.084 0.000 1.160 116 K HN 0.521 nan 8.250 nan 0.000 0.451 117 S N 0.980 116.699 115.700 0.032 0.000 2.647 117 S HA 0.169 4.639 4.470 -0.000 0.000 0.284 117 S C 0.642 175.263 174.600 0.036 0.000 1.134 117 S CA -0.862 57.356 58.200 0.030 0.000 1.027 117 S CB 0.430 63.646 63.200 0.027 0.000 1.180 117 S HN 0.596 nan 8.310 nan 0.000 0.521 118 N N 1.384 120.105 118.700 0.035 0.000 2.780 118 N HA 0.049 4.789 4.740 -0.000 0.000 0.250 118 N C -1.031 174.499 175.510 0.032 0.000 1.409 118 N CA 0.088 53.158 53.050 0.033 0.000 0.965 118 N CB -0.090 38.416 38.487 0.033 0.000 1.314 118 N HN 0.140 nan 8.380 nan 0.000 0.526 119 S N -0.459 115.263 115.700 0.036 0.000 2.614 119 S HA 0.105 4.575 4.470 -0.000 0.000 0.275 119 S C -0.071 174.558 174.600 0.049 0.000 1.161 119 S CA -0.778 57.444 58.200 0.036 0.000 0.969 119 S CB 1.887 65.105 63.200 0.031 0.000 1.059 119 S HN 0.072 nan 8.310 nan 0.000 0.482 120 T N 4.124 118.708 114.554 0.049 0.000 2.497 120 T HA -0.073 4.277 4.350 -0.000 0.000 0.226 120 T C 0.593 175.373 174.700 0.133 0.000 1.147 120 T CA 1.258 63.399 62.100 0.069 0.000 2.391 120 T CB -1.328 67.570 68.868 0.049 0.000 1.070 120 T HN 0.873 nan 8.240 nan 0.000 0.438 121 H N 0.248 119.317 119.070 -0.002 0.000 2.880 121 H HA -0.150 4.406 4.556 -0.000 0.000 0.304 121 H C 0.011 175.340 175.328 0.001 0.000 1.259 121 H CA 0.028 56.074 56.048 -0.004 0.000 1.153 121 H CB -0.599 29.158 29.762 -0.008 0.000 1.395 121 H HN 0.498 nan 8.280 nan 0.000 0.420 122 E N 1.540 121.759 120.200 0.030 0.000 2.028 122 E HA 0.145 4.495 4.350 -0.000 0.000 0.275 122 E C -0.358 176.224 176.600 -0.030 0.000 1.171 122 E CA 0.000 56.386 56.400 -0.024 0.000 1.186 122 E CB 0.299 30.004 29.700 0.009 0.000 1.256 122 E HN 0.283 nan 8.360 nan 0.000 0.474 123 T N 1.673 116.167 114.554 -0.100 0.000 2.907 123 T HA 0.236 4.586 4.350 -0.000 0.000 0.298 123 T C 0.131 174.809 174.700 -0.038 0.000 1.017 123 T CA -0.340 61.721 62.100 -0.065 0.000 1.118 123 T CB 0.504 69.299 68.868 -0.123 0.000 0.948 123 T HN 0.269 nan 8.240 nan 0.000 0.531 124 N N 0.915 119.613 118.700 -0.002 0.000 2.372 124 N HA 0.586 5.326 4.740 -0.000 0.000 0.285 124 N C -0.976 174.551 175.510 0.029 0.000 1.008 124 N CA -0.580 52.486 53.050 0.026 0.000 0.880 124 N CB 1.702 40.221 38.487 0.053 0.000 1.239 124 N HN 0.720 nan 8.380 nan 0.000 0.484 125 A N 1.965 124.807 122.820 0.038 0.000 2.469 125 A HA 0.765 5.085 4.320 -0.000 0.000 0.299 125 A C -1.661 175.971 177.584 0.079 0.000 1.098 125 A CA -0.505 51.555 52.037 0.039 0.000 0.737 125 A CB 1.639 20.642 19.000 0.005 0.000 1.312 125 A HN 0.527 nan 8.150 nan 0.000 0.414 126 L N 0.987 122.262 121.223 0.086 0.000 2.431 126 L HA 0.811 5.151 4.340 -0.000 0.000 0.266 126 L C -1.215 175.710 176.870 0.092 0.000 0.978 126 L CA -0.088 54.835 54.840 0.138 0.000 0.822 126 L CB 2.062 44.261 42.059 0.233 0.000 1.310 126 L HN 0.958 nan 8.230 nan 0.000 0.409 127 H N 4.065 123.116 119.070 -0.033 0.000 2.954 127 H HA 0.723 5.279 4.556 -0.000 0.000 0.361 127 H C -1.852 173.386 175.328 -0.148 0.000 1.122 127 H CA -0.638 55.307 56.048 -0.172 0.000 1.217 127 H CB 1.422 31.090 29.762 -0.157 0.000 1.776 127 H HN 0.527 nan 8.280 nan 0.000 0.533 128 F N 3.220 122.513 119.950 -1.095 0.000 2.619 128 F HA 0.623 5.150 4.527 -0.000 0.000 0.308 128 F C -1.833 173.240 175.800 -1.212 0.000 1.097 128 F CA -1.340 55.981 58.000 -1.132 0.000 0.953 128 F CB 1.690 39.942 39.000 -1.246 0.000 1.287 128 F HN 0.613 nan 8.300 nan 0.000 0.446 129 M N 4.181 123.345 119.600 -0.727 0.000 2.224 129 M HA 0.605 5.085 4.480 -0.000 0.000 0.281 129 M C -2.553 173.469 176.300 -0.463 0.000 1.025 129 M CA -0.314 54.688 55.300 -0.496 0.000 0.954 129 M CB 1.570 34.025 32.600 -0.242 0.000 1.639 129 M HN 0.636 nan 8.290 nan 0.000 0.461 130 F N 4.146 124.079 119.950 -0.029 0.000 2.375 130 F HA 0.449 4.976 4.527 -0.000 0.000 0.361 130 F C 0.818 176.509 175.800 -0.181 0.000 1.117 130 F CA -0.613 57.260 58.000 -0.212 0.000 1.037 130 F CB 0.865 39.610 39.000 -0.425 0.000 1.192 130 F HN 0.622 nan 8.300 nan 0.000 0.452 131 N N 1.250 119.947 118.700 -0.005 0.000 2.282 131 N HA 0.007 4.747 4.740 -0.000 0.000 0.185 131 N C -0.210 175.302 175.510 0.003 0.000 1.099 131 N CA 0.412 53.485 53.050 0.039 0.000 0.878 131 N CB 0.713 39.227 38.487 0.045 0.000 0.993 131 N HN 0.561 nan 8.380 nan 0.000 0.481 132 Q N -0.029 119.688 119.800 -0.138 0.000 2.295 132 Q HA 0.261 4.601 4.340 -0.000 0.000 0.268 132 Q C -1.730 174.109 176.000 -0.268 0.000 1.010 132 Q CA -0.377 55.379 55.803 -0.077 0.000 0.856 132 Q CB 1.354 30.097 28.738 0.009 0.000 1.349 132 Q HN -0.116 nan 8.270 nan 0.000 0.412 133 F N 0.497 120.503 119.950 0.093 0.000 2.432 133 F HA 0.534 5.061 4.527 0.000 0.000 0.329 133 F C 0.557 176.375 175.800 0.031 0.000 1.076 133 F CA -0.272 57.752 58.000 0.040 0.000 1.018 133 F CB 2.054 41.061 39.000 0.012 0.000 1.201 133 F HN 0.295 nan 8.300 nan 0.000 0.489 134 S N 0.720 116.527 115.700 0.179 0.000 2.607 134 S HA 0.269 4.739 4.470 -0.000 0.000 0.303 134 S C 0.835 175.488 174.600 0.090 0.000 1.086 134 S CA -1.067 57.196 58.200 0.106 0.000 0.995 134 S CB 1.975 65.213 63.200 0.064 0.000 1.084 134 S HN 0.707 nan 8.310 nan 0.000 0.507 135 K N 0.600 121.037 120.400 0.061 0.000 2.160 135 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 135 K C -0.182 176.437 176.600 0.031 0.000 1.047 135 K CA 1.690 58.002 56.287 0.042 0.000 0.930 135 K CB 0.074 32.592 32.500 0.031 0.000 0.720 135 K HN 0.571 nan 8.250 nan 0.000 0.450 136 D N 0.512 120.930 120.400 0.029 0.000 2.378 136 D HA 0.076 4.716 4.640 -0.000 0.000 0.265 136 D C -1.382 174.927 176.300 0.015 0.000 1.229 136 D CA -0.362 53.647 54.000 0.015 0.000 0.914 136 D CB 0.790 41.593 40.800 0.006 0.000 1.140 136 D HN -0.049 nan 8.370 nan 0.000 0.516 137 Q N 3.044 122.855 119.800 0.019 0.000 2.571 137 Q HA 0.145 4.485 4.340 -0.000 0.000 0.222 137 Q C 0.647 176.639 176.000 -0.013 0.000 1.167 137 Q CA -0.106 55.705 55.803 0.013 0.000 0.966 137 Q CB 1.145 29.895 28.738 0.021 0.000 1.274 137 Q HN 0.518 nan 8.270 nan 0.000 0.552 138 K N 0.594 120.970 120.400 -0.040 0.000 2.519 138 K HA -0.144 4.176 4.320 -0.000 0.000 0.196 138 K C 0.394 176.880 176.600 -0.190 0.000 1.041 138 K CA 1.106 57.328 56.287 -0.109 0.000 0.954 138 K CB 0.314 32.733 32.500 -0.135 0.000 0.774 138 K HN 0.403 nan 8.250 nan 0.000 0.480 139 D N -0.205 120.138 120.400 -0.095 0.000 2.340 139 D HA 0.052 4.692 4.640 -0.000 0.000 0.217 139 D C 0.188 176.474 176.300 -0.024 0.000 1.081 139 D CA 0.035 53.963 54.000 -0.119 0.000 0.842 139 D CB 0.112 40.943 40.800 0.053 0.000 0.934 139 D HN 0.011 nan 8.370 nan 0.000 0.511 140 L N 0.286 121.529 121.223 0.033 0.000 2.370 140 L HA 0.500 4.840 4.340 -0.000 0.000 0.266 140 L C -0.548 176.377 176.870 0.091 0.000 1.002 140 L CA -1.133 53.752 54.840 0.076 0.000 0.818 140 L CB 2.677 44.762 42.059 0.043 0.000 1.325 140 L HN -0.180 nan 8.230 nan 0.000 0.418 141 I N 3.693 124.312 120.570 0.082 0.000 2.328 141 I HA 0.314 4.483 4.170 -0.000 0.000 0.287 141 I C -0.423 175.717 176.117 0.038 0.000 1.012 141 I CA -0.342 60.990 61.300 0.052 0.000 1.195 141 I CB 1.204 39.203 38.000 -0.001 0.000 1.350 141 I HN 0.295 nan 8.210 nan 0.000 0.464 142 L N 7.091 128.328 121.223 0.023 0.000 2.312 142 L HA 0.458 4.798 4.340 -0.000 0.000 0.281 142 L C -0.124 176.746 176.870 -0.000 0.000 1.070 142 L CA -0.444 54.400 54.840 0.007 0.000 0.805 142 L CB 0.837 42.893 42.059 -0.006 0.000 1.174 142 L HN 0.571 nan 8.230 nan 0.000 0.434 143 Q N 1.274 121.071 119.800 -0.005 0.000 2.433 143 Q HA 0.599 4.939 4.340 -0.000 0.000 0.279 143 Q C 0.430 176.415 176.000 -0.025 0.000 1.105 143 Q CA -0.307 55.488 55.803 -0.014 0.000 0.815 143 Q CB 2.470 31.201 28.738 -0.012 0.000 1.403 143 Q HN 0.809 nan 8.270 nan 0.000 0.435 144 G N 1.816 110.598 108.800 -0.030 0.000 2.583 144 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.292 144 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.292 144 G C -0.003 174.879 174.900 -0.030 0.000 1.203 144 G CA 0.484 45.564 45.100 -0.034 0.000 0.987 144 G HN 0.763 nan 8.290 nan 0.000 0.554 145 D N 2.067 122.448 120.400 -0.032 0.000 2.339 145 D HA 0.414 5.054 4.640 -0.000 0.000 0.217 145 D C 1.471 177.751 176.300 -0.033 0.000 1.050 145 D CA 0.844 54.827 54.000 -0.029 0.000 0.856 145 D CB -0.142 40.642 40.800 -0.027 0.000 0.922 145 D HN 0.833 nan 8.370 nan 0.000 0.518 146 A N 1.088 123.885 122.820 -0.039 0.000 2.511 146 A HA 0.383 4.703 4.320 -0.000 0.000 0.242 146 A C 0.677 178.233 177.584 -0.047 0.000 1.069 146 A CA 0.294 52.300 52.037 -0.052 0.000 0.763 146 A CB 0.111 19.077 19.000 -0.057 0.000 1.001 146 A HN 0.151 nan 8.150 nan 0.000 0.498 147 T N -0.398 114.120 114.554 -0.059 0.000 2.894 147 T HA 0.748 5.098 4.350 -0.000 0.000 0.309 147 T C -0.306 174.355 174.700 -0.066 0.000 1.208 147 T CA -0.156 61.917 62.100 -0.045 0.000 1.016 147 T CB 1.504 70.353 68.868 -0.030 0.000 1.192 147 T HN 1.202 nan 8.240 nan 0.000 0.491 148 T N -2.397 112.134 114.554 -0.038 0.000 2.910 148 T HA 0.788 5.138 4.350 -0.000 0.000 0.287 148 T C 1.152 175.868 174.700 0.026 0.000 1.050 148 T CA -0.072 62.011 62.100 -0.027 0.000 1.011 148 T CB 1.254 70.135 68.868 0.021 0.000 1.195 148 T HN 2.054 nan 8.240 nan 0.000 0.540 149 G N 0.451 109.297 108.800 0.076 0.000 2.299 149 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.237 149 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.237 149 G C 0.375 175.315 174.900 0.066 0.000 1.027 149 G CA 0.073 45.223 45.100 0.083 0.000 0.619 149 G HN 1.172 nan 8.290 nan 0.000 0.513 150 T N 2.608 117.187 114.554 0.042 0.000 2.800 150 T HA 0.420 4.770 4.350 -0.000 0.000 0.266 150 T C 0.586 175.318 174.700 0.053 0.000 0.939 150 T CA 1.003 63.125 62.100 0.036 0.000 1.199 150 T CB 0.134 69.014 68.868 0.019 0.000 0.899 150 T HN 0.492 nan 8.240 nan 0.000 0.555 151 D N 1.995 122.432 120.400 0.061 0.000 3.090 151 D HA -0.158 4.482 4.640 -0.000 0.000 0.215 151 D C 1.173 177.535 176.300 0.103 0.000 1.140 151 D CA 1.765 55.807 54.000 0.071 0.000 0.937 151 D CB -1.493 39.345 40.800 0.064 0.000 1.108 151 D HN 1.061 nan 8.370 nan 0.000 0.420 152 G N -0.729 108.146 108.800 0.125 0.000 2.137 152 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.237 152 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.237 152 G C 0.055 175.143 174.900 0.313 0.000 1.002 152 G CA 0.294 45.508 45.100 0.190 0.000 0.702 152 G HN 0.450 nan 8.290 nan 0.000 0.515 153 N N -0.975 117.852 118.700 0.212 0.000 2.545 153 N HA 0.738 5.478 4.740 -0.000 0.000 0.289 153 N C -0.769 174.634 175.510 -0.179 0.000 1.279 153 N CA -0.759 52.366 53.050 0.126 0.000 0.824 153 N CB 1.703 40.231 38.487 0.068 0.000 1.395 153 N HN 0.364 nan 8.380 nan 0.000 0.526 154 L N 0.804 121.707 121.223 -0.533 0.000 2.298 154 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 154 L C -0.673 176.026 176.870 -0.285 0.000 1.013 154 L CA -0.189 54.290 54.840 -0.602 0.000 0.824 154 L CB 0.748 42.137 42.059 -1.116 0.000 1.221 154 L HN 0.292 nan 8.230 nan 0.000 0.418 155 E N 6.063 126.157 120.200 -0.176 0.000 2.092 155 E HA 0.212 4.562 4.350 -0.000 0.000 0.271 155 E C 0.604 177.146 176.600 -0.097 0.000 0.919 155 E CA -0.215 56.126 56.400 -0.098 0.000 0.760 155 E CB 1.806 31.474 29.700 -0.054 0.000 1.106 155 E HN 0.784 nan 8.360 nan 0.000 0.408 156 L N 1.394 122.563 121.223 -0.090 0.000 2.240 156 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 156 L C 1.327 178.166 176.870 -0.053 0.000 1.106 156 L CA 1.020 55.810 54.840 -0.083 0.000 0.793 156 L CB -0.109 41.893 42.059 -0.095 0.000 0.927 156 L HN 0.429 nan 8.230 nan 0.000 0.446 157 T N -3.403 111.130 114.554 -0.034 0.000 2.930 157 T HA 0.425 4.775 4.350 -0.000 0.000 0.290 157 T C 0.047 174.737 174.700 -0.016 0.000 1.052 157 T CA -1.053 61.034 62.100 -0.022 0.000 1.017 157 T CB 1.821 70.683 68.868 -0.009 0.000 1.137 157 T HN -0.153 nan 8.240 nan 0.000 0.511 158 R N 0.927 121.419 120.500 -0.013 0.000 2.484 158 R HA 0.448 4.788 4.340 -0.000 0.000 0.293 158 R C -0.670 175.629 176.300 -0.002 0.000 1.023 158 R CA -0.106 55.988 56.100 -0.010 0.000 1.037 158 R CB 0.159 30.452 30.300 -0.011 0.000 0.951 158 R HN 0.562 nan 8.270 nan 0.000 0.418 159 V N 1.914 121.827 119.914 -0.001 0.000 2.823 159 V HA 0.271 4.391 4.120 -0.000 0.000 0.312 159 V C 0.355 176.451 176.094 0.004 0.000 1.072 159 V CA -0.872 61.431 62.300 0.005 0.000 0.937 159 V CB 2.243 34.071 31.823 0.009 0.000 1.013 159 V HN 0.930 nan 8.190 nan 0.000 0.430 160 S N 1.703 117.406 115.700 0.006 0.000 2.632 160 S HA 0.200 4.670 4.470 -0.000 0.000 0.267 160 S C 1.492 176.096 174.600 0.006 0.000 1.276 160 S CA 0.140 58.342 58.200 0.004 0.000 0.998 160 S CB 1.280 64.482 63.200 0.004 0.000 0.953 160 S HN 1.137 nan 8.310 nan 0.000 0.547 161 S N 1.970 117.673 115.700 0.005 0.000 2.380 161 S HA -0.333 4.137 4.470 -0.000 0.000 0.229 161 S C 1.546 176.152 174.600 0.009 0.000 1.043 161 S CA 1.771 59.975 58.200 0.007 0.000 1.038 161 S CB -1.442 61.761 63.200 0.006 0.000 0.872 161 S HN 0.971 nan 8.310 nan 0.000 0.456 162 N N 1.544 120.249 118.700 0.009 0.000 2.135 162 N HA 0.283 5.023 4.740 -0.000 0.000 0.186 162 N C 1.447 176.965 175.510 0.013 0.000 1.027 162 N CA 1.317 54.373 53.050 0.010 0.000 0.849 162 N CB -0.663 37.830 38.487 0.009 0.000 1.002 162 N HN 0.629 nan 8.380 nan 0.000 0.425 163 G N -1.554 107.254 108.800 0.014 0.000 3.272 163 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 163 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 163 G C -0.261 174.651 174.900 0.019 0.000 0.952 163 G CA 0.002 45.112 45.100 0.017 0.000 0.833 163 G HN 0.474 nan 8.290 nan 0.000 0.608 164 S N 2.942 118.652 115.700 0.016 0.000 2.549 164 S HA 0.568 5.038 4.470 -0.000 0.000 0.279 164 S C -1.620 172.990 174.600 0.017 0.000 1.321 164 S CA -0.863 57.347 58.200 0.017 0.000 1.054 164 S CB 1.207 64.415 63.200 0.013 0.000 0.899 164 S HN 0.264 nan 8.310 nan 0.000 0.497 165 P HA 0.177 nan 4.420 nan 0.000 0.274 165 P C -1.037 176.271 177.300 0.013 0.000 1.260 165 P CA -0.344 62.769 63.100 0.022 0.000 0.793 165 P CB 0.463 32.184 31.700 0.034 0.000 1.048 166 Q N -0.701 119.104 119.800 0.008 0.000 2.413 166 Q HA 0.541 4.881 4.340 -0.000 0.000 0.276 166 Q C 0.229 176.226 176.000 -0.004 0.000 1.099 166 Q CA -0.650 55.152 55.803 -0.001 0.000 0.814 166 Q CB 2.363 31.098 28.738 -0.006 0.000 1.379 166 Q HN 0.578 nan 8.270 nan 0.000 0.436 167 G N -0.188 108.603 108.800 -0.016 0.000 2.528 167 G HA2 0.341 4.301 3.960 -0.000 0.000 0.289 167 G HA3 0.341 4.301 3.960 -0.000 0.000 0.289 167 G C -0.173 174.711 174.900 -0.026 0.000 1.192 167 G CA -0.294 44.791 45.100 -0.025 0.000 0.921 167 G HN 0.613 nan 8.290 nan 0.000 0.512 168 S N -1.510 114.172 115.700 -0.029 0.000 3.559 168 S HA -0.173 4.297 4.470 -0.000 0.000 0.369 168 S C 0.475 175.061 174.600 -0.023 0.000 0.987 168 S CA 1.025 59.209 58.200 -0.028 0.000 1.187 168 S CB -1.297 61.883 63.200 -0.032 0.000 0.914 168 S HN 0.997 nan 8.310 nan 0.000 0.480 169 S N -0.235 115.454 115.700 -0.018 0.000 2.532 169 S HA 0.836 5.306 4.470 -0.000 0.000 0.301 169 S C -0.352 174.235 174.600 -0.022 0.000 1.083 169 S CA -0.476 57.713 58.200 -0.019 0.000 1.025 169 S CB 1.572 64.763 63.200 -0.014 0.000 1.056 169 S HN 0.321 nan 8.310 nan 0.000 0.494 170 V N 1.925 121.822 119.914 -0.029 0.000 3.012 170 V HA 0.904 5.024 4.120 -0.000 0.000 0.307 170 V C 0.204 176.272 176.094 -0.043 0.000 1.166 170 V CA -0.261 62.016 62.300 -0.039 0.000 0.974 170 V CB 2.011 33.805 31.823 -0.047 0.000 1.040 170 V HN 1.104 nan 8.190 nan 0.000 0.428 171 G N 3.028 111.797 108.800 -0.051 0.000 2.667 171 G HA2 0.771 4.731 3.960 -0.000 0.000 0.294 171 G HA3 0.771 4.731 3.960 -0.000 0.000 0.294 171 G C -1.759 173.112 174.900 -0.050 0.000 1.467 171 G CA -0.788 44.283 45.100 -0.049 0.000 0.852 171 G HN 0.614 nan 8.290 nan 0.000 0.521 172 R N -0.655 119.828 120.500 -0.029 0.000 2.774 172 R HA 0.819 5.159 4.340 -0.000 0.000 0.272 172 R C -0.987 175.323 176.300 0.017 0.000 1.000 172 R CA -0.845 55.269 56.100 0.022 0.000 0.906 172 R CB 2.631 32.982 30.300 0.085 0.000 1.227 172 R HN 0.950 nan 8.270 nan 0.000 0.468 173 A N 2.186 125.016 122.820 0.018 0.000 2.375 173 A HA 0.666 4.986 4.320 -0.000 0.000 0.295 173 A C -1.546 176.091 177.584 0.089 0.000 1.066 173 A CA -0.562 51.492 52.037 0.028 0.000 0.722 173 A CB 0.766 19.750 19.000 -0.026 0.000 1.206 173 A HN 0.368 nan 8.150 nan 0.000 0.435 174 L N 2.077 123.375 121.223 0.126 0.000 2.346 174 L HA 0.573 4.913 4.340 -0.000 0.000 0.274 174 L C -0.222 176.767 176.870 0.199 0.000 1.007 174 L CA -0.408 54.513 54.840 0.136 0.000 0.818 174 L CB 1.338 43.425 42.059 0.048 0.000 1.284 174 L HN 0.675 nan 8.230 nan 0.000 0.424 175 F N 1.209 121.190 119.950 0.051 0.000 2.529 175 F HA 0.035 4.562 4.527 -0.000 0.000 0.365 175 F C 1.130 176.923 175.800 -0.012 0.000 1.102 175 F CA 0.036 57.982 58.000 -0.089 0.000 1.271 175 F CB 0.444 39.244 39.000 -0.334 0.000 1.120 175 F HN 0.514 nan 8.300 nan 0.000 0.579 176 Y N 4.513 124.350 120.300 -0.771 0.000 2.097 176 Y HA -0.041 4.509 4.550 -0.000 0.000 0.282 176 Y C 1.284 176.916 175.900 -0.447 0.000 1.152 176 Y CA 1.625 59.398 58.100 -0.545 0.000 1.136 176 Y CB -0.542 37.602 38.460 -0.526 0.000 0.975 176 Y HN 0.578 nan 8.280 nan 0.000 0.498 177 A N 1.151 123.704 122.820 -0.444 0.000 2.401 177 A HA 0.349 4.668 4.320 -0.000 0.000 0.259 177 A C -2.398 175.206 177.584 0.034 0.000 1.103 177 A CA -1.300 50.664 52.037 -0.122 0.000 0.789 177 A CB -0.409 18.593 19.000 0.004 0.000 1.035 177 A HN 0.218 nan 8.150 nan 0.000 0.491 178 P HA 0.330 nan 4.420 nan 0.000 0.272 178 P C -0.857 176.676 177.300 0.389 0.000 1.230 178 P CA -0.184 63.017 63.100 0.168 0.000 0.788 178 P CB 0.821 32.560 31.700 0.065 0.000 0.949 179 V N 1.822 121.975 119.914 0.399 0.000 2.495 179 V HA 0.179 4.299 4.120 -0.000 0.000 0.298 179 V C 0.031 176.235 176.094 0.182 0.000 1.031 179 V CA -0.453 62.054 62.300 0.345 0.000 0.871 179 V CB 1.199 33.178 31.823 0.261 0.000 0.988 179 V HN 0.581 nan 8.190 nan 0.000 0.432 180 H N 4.055 122.951 119.070 -0.290 0.000 3.014 180 H HA 0.210 4.766 4.556 -0.000 0.000 0.266 180 H C 0.990 176.096 175.328 -0.369 0.000 1.455 180 H CA -0.506 54.998 56.048 -0.905 0.000 1.402 180 H CB 0.728 29.794 29.762 -1.161 0.000 1.626 180 H HN 0.663 nan 8.280 nan 0.000 0.520 181 I N 5.212 125.714 120.570 -0.112 0.000 2.493 181 I HA -0.124 4.046 4.170 -0.000 0.000 0.254 181 I C 0.260 176.463 176.117 0.143 0.000 1.160 181 I CA 0.778 62.121 61.300 0.071 0.000 1.445 181 I CB 0.011 38.103 38.000 0.153 0.000 1.086 181 I HN 0.555 nan 8.210 nan 0.000 0.433 182 W N -0.468 120.749 121.300 -0.138 0.000 3.074 182 W HA 0.623 5.283 4.660 -0.000 0.000 0.332 182 W C -1.080 175.256 176.519 -0.306 0.000 1.253 182 W CA -0.817 56.444 57.345 -0.141 0.000 1.180 182 W CB 0.748 30.203 29.460 -0.008 0.000 1.445 182 W HN -0.101 nan 8.180 nan 0.000 0.573 183 E N 0.060 120.359 120.200 0.166 0.000 2.407 183 E HA 0.322 4.672 4.350 -0.000 0.000 0.279 183 E C -0.204 176.576 176.600 0.300 0.000 1.012 183 E CA -0.436 55.966 56.400 0.004 0.000 0.800 183 E CB 2.255 31.769 29.700 -0.310 0.000 1.276 183 E HN 0.313 nan 8.360 nan 0.000 0.452 184 S N 0.460 116.325 115.700 0.275 0.000 2.406 184 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 184 S C 1.310 175.985 174.600 0.125 0.000 1.020 184 S CA 1.085 59.424 58.200 0.232 0.000 0.965 184 S CB 0.044 63.376 63.200 0.220 0.000 0.798 184 S HN 0.436 nan 8.310 nan 0.000 0.488 185 S N 1.400 117.154 115.700 0.089 0.000 2.593 185 S HA 0.392 4.862 4.470 -0.000 0.000 0.217 185 S C 0.757 175.385 174.600 0.046 0.000 0.966 185 S CA -0.037 58.199 58.200 0.061 0.000 0.914 185 S CB -0.047 63.186 63.200 0.054 0.000 0.776 185 S HN 0.558 nan 8.310 nan 0.000 0.523 186 A N 1.436 124.284 122.820 0.047 0.000 2.491 186 A HA 0.366 4.686 4.320 -0.000 0.000 0.261 186 A C 1.288 178.892 177.584 0.034 0.000 1.101 186 A CA -0.287 51.770 52.037 0.035 0.000 0.772 186 A CB 0.087 19.105 19.000 0.031 0.000 1.043 186 A HN 0.170 nan 8.150 nan 0.000 0.501 187 V N 3.191 123.120 119.914 0.025 0.000 2.379 187 V HA -0.058 4.062 4.120 -0.000 0.000 0.245 187 V C 0.662 176.759 176.094 0.005 0.000 1.044 187 V CA 1.468 63.776 62.300 0.013 0.000 1.036 187 V CB -0.467 31.362 31.823 0.011 0.000 0.664 187 V HN 0.613 nan 8.190 nan 0.000 0.453 188 V N -0.652 119.268 119.914 0.010 0.000 2.733 188 V HA 0.852 4.971 4.120 -0.000 0.000 0.306 188 V C -0.591 175.516 176.094 0.021 0.000 1.084 188 V CA -0.316 61.984 62.300 0.000 0.000 0.905 188 V CB 1.573 33.387 31.823 -0.015 0.000 1.010 188 V HN 0.251 nan 8.190 nan 0.000 0.424 189 A N 3.285 126.125 122.820 0.034 0.000 2.398 189 A HA 1.023 5.343 4.320 -0.000 0.000 0.301 189 A C -0.366 177.276 177.584 0.097 0.000 1.041 189 A CA -0.087 52.001 52.037 0.085 0.000 0.711 189 A CB 1.983 21.070 19.000 0.145 0.000 1.240 189 A HN 1.499 nan 8.150 nan 0.000 0.420 190 S N 0.432 116.203 115.700 0.118 0.000 2.588 190 S HA 0.892 5.362 4.470 -0.000 0.000 0.269 190 S C -0.938 173.765 174.600 0.171 0.000 1.157 190 S CA -0.603 57.649 58.200 0.087 0.000 0.824 190 S CB 1.215 64.386 63.200 -0.048 0.000 1.126 190 S HN 1.968 nan 8.310 nan 0.000 0.464 191 F N -0.987 119.016 119.950 0.088 0.000 2.654 191 F HA 0.891 5.418 4.527 -0.000 0.000 0.308 191 F C -1.301 174.470 175.800 -0.049 0.000 1.108 191 F CA -0.834 57.130 58.000 -0.061 0.000 0.957 191 F CB 1.280 40.292 39.000 0.020 0.000 1.309 191 F HN 0.931 nan 8.300 nan 0.000 0.446 192 E N 2.151 122.404 120.200 0.089 0.000 2.308 192 E HA 0.834 5.184 4.350 -0.000 0.000 0.275 192 E C -1.912 174.720 176.600 0.053 0.000 0.890 192 E CA -1.338 55.112 56.400 0.083 0.000 0.754 192 E CB 2.266 31.953 29.700 -0.022 0.000 1.207 192 E HN 1.100 nan 8.360 nan 0.000 0.426 193 A N 2.274 125.181 122.820 0.145 0.000 2.413 193 A HA 0.845 5.165 4.320 -0.000 0.000 0.307 193 A C -0.786 176.880 177.584 0.137 0.000 1.087 193 A CA -0.629 51.492 52.037 0.139 0.000 0.750 193 A CB 2.178 21.116 19.000 -0.104 0.000 1.296 193 A HN 0.568 nan 8.150 nan 0.000 0.423 194 T N 1.257 115.963 114.554 0.252 0.000 2.956 194 T HA 0.695 5.045 4.350 -0.000 0.000 0.312 194 T C -1.183 173.760 174.700 0.405 0.000 1.151 194 T CA -0.216 61.984 62.100 0.166 0.000 1.024 194 T CB 1.035 69.967 68.868 0.106 0.000 1.140 194 T HN 1.212 nan 8.240 nan 0.000 0.473 195 F N -0.806 119.207 119.950 0.104 0.000 2.641 195 F HA 0.766 5.293 4.527 -0.000 0.000 0.308 195 F C -0.483 175.403 175.800 0.144 0.000 1.105 195 F CA -1.114 56.996 58.000 0.183 0.000 0.964 195 F CB 1.013 40.082 39.000 0.115 0.000 1.294 195 F HN 0.556 nan 8.300 nan 0.000 0.442 196 T N 0.956 115.693 114.554 0.306 0.000 2.823 196 T HA 0.806 5.156 4.350 -0.000 0.000 0.279 196 T C -0.930 173.945 174.700 0.292 0.000 0.998 196 T CA -0.515 61.656 62.100 0.117 0.000 0.994 196 T CB 1.464 70.361 68.868 0.048 0.000 0.960 196 T HN 0.913 nan 8.240 nan 0.000 0.448 197 F N 1.275 121.317 119.950 0.154 0.000 2.620 197 F HA 0.893 5.420 4.527 0.000 0.000 0.320 197 F C -1.683 174.215 175.800 0.164 0.000 1.069 197 F CA -2.104 56.013 58.000 0.195 0.000 0.953 197 F CB 1.480 40.643 39.000 0.272 0.000 1.322 197 F HN 0.614 nan 8.300 nan 0.000 0.479 198 L N 3.036 124.427 121.223 0.280 0.000 2.446 198 L HA 0.623 4.963 4.340 -0.000 0.000 0.268 198 L C -1.773 175.270 176.870 0.287 0.000 0.975 198 L CA -0.541 54.415 54.840 0.194 0.000 0.848 198 L CB 1.298 43.426 42.059 0.116 0.000 1.225 198 L HN 0.695 nan 8.230 nan 0.000 0.410 199 I N 4.996 125.773 120.570 0.345 0.000 2.362 199 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 199 I C -0.367 175.847 176.117 0.163 0.000 0.994 199 I CA -0.531 60.937 61.300 0.280 0.000 1.158 199 I CB 1.318 39.535 38.000 0.362 0.000 1.315 199 I HN 0.532 nan 8.210 nan 0.000 0.451 200 K N 4.165 124.634 120.400 0.114 0.000 2.443 200 K HA 0.578 4.898 4.320 -0.000 0.000 0.252 200 K C -1.037 175.599 176.600 0.060 0.000 0.933 200 K CA -0.610 55.718 56.287 0.069 0.000 0.792 200 K CB 2.518 35.052 32.500 0.057 0.000 1.185 200 K HN 0.468 nan 8.250 nan 0.000 0.425 201 S N 2.355 118.080 115.700 0.041 0.000 2.557 201 S HA 0.467 4.937 4.470 -0.000 0.000 0.291 201 S C -2.207 172.414 174.600 0.035 0.000 1.116 201 S CA -1.403 56.825 58.200 0.046 0.000 0.992 201 S CB 1.132 64.362 63.200 0.050 0.000 1.028 201 S HN 0.507 nan 8.310 nan 0.000 0.484 202 P HA 0.237 nan 4.420 nan 0.000 0.267 202 P C -0.465 176.862 177.300 0.045 0.000 1.289 202 P CA 0.061 63.181 63.100 0.034 0.000 0.866 202 P CB -0.026 31.692 31.700 0.030 0.000 1.309 203 D N -1.419 119.023 120.400 0.070 0.000 2.616 203 D HA 0.202 4.842 4.640 -0.000 0.000 0.260 203 D C 1.227 177.601 176.300 0.123 0.000 1.158 203 D CA -0.716 53.344 54.000 0.100 0.000 1.085 203 D CB 0.074 40.952 40.800 0.130 0.000 1.222 203 D HN -0.353 nan 8.370 nan 0.000 0.626 204 S N -1.271 114.533 115.700 0.174 0.000 2.393 204 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 204 S C 0.682 175.391 174.600 0.181 0.000 1.061 204 S CA 1.608 59.919 58.200 0.184 0.000 1.129 204 S CB -0.783 62.574 63.200 0.262 0.000 1.011 204 S HN 0.673 nan 8.310 nan 0.000 0.436 205 H N 0.650 119.782 119.070 0.105 0.000 2.954 205 H HA 0.336 4.892 4.556 -0.000 0.000 0.361 205 H C -3.152 172.223 175.328 0.078 0.000 1.122 205 H CA -1.876 54.188 56.048 0.026 0.000 1.217 205 H CB 1.997 31.716 29.762 -0.072 0.000 1.776 205 H HN 0.045 nan 8.280 nan 0.000 0.533 206 P HA 0.440 nan 4.420 nan 0.000 0.274 206 P C -1.219 176.278 177.300 0.329 0.000 1.237 206 P CA -0.336 62.878 63.100 0.190 0.000 0.793 206 P CB 1.642 33.377 31.700 0.057 0.000 0.977 207 A N 1.185 124.145 122.820 0.232 0.000 2.599 207 A HA 0.440 4.760 4.320 -0.000 0.000 0.294 207 A C -0.590 177.072 177.584 0.130 0.000 1.055 207 A CA -0.419 51.734 52.037 0.192 0.000 0.683 207 A CB 0.580 19.623 19.000 0.073 0.000 1.278 207 A HN 0.388 nan 8.150 nan 0.000 0.412 208 D N -0.284 120.180 120.400 0.107 0.000 2.454 208 D HA 0.454 5.094 4.640 -0.000 0.000 0.214 208 D C 0.705 177.083 176.300 0.130 0.000 1.088 208 D CA 1.439 55.515 54.000 0.126 0.000 0.855 208 D CB 1.034 41.884 40.800 0.084 0.000 1.025 208 D HN 1.377 nan 8.370 nan 0.000 0.502 209 G N -0.149 108.716 108.800 0.108 0.000 2.361 209 G HA2 0.113 4.073 3.960 -0.000 0.000 0.331 209 G HA3 0.113 4.073 3.960 -0.000 0.000 0.331 209 G C -1.521 173.403 174.900 0.040 0.000 1.324 209 G CA -0.998 44.161 45.100 0.098 0.000 0.984 209 G HN 0.020 nan 8.290 nan 0.000 0.586 210 I N 0.201 120.770 120.570 -0.002 0.000 2.957 210 I HA 0.821 4.991 4.170 -0.000 0.000 0.310 210 I C 0.389 176.478 176.117 -0.047 0.000 1.063 210 I CA -0.905 60.362 61.300 -0.055 0.000 1.033 210 I CB 2.215 40.149 38.000 -0.110 0.000 1.230 210 I HN 1.297 nan 8.210 nan 0.000 0.447 211 A N 2.950 125.737 122.820 -0.054 0.000 2.513 211 A HA 0.553 4.873 4.320 -0.000 0.000 0.296 211 A C -1.507 176.095 177.584 0.030 0.000 1.052 211 A CA -0.383 51.669 52.037 0.025 0.000 0.714 211 A CB 1.113 20.141 19.000 0.047 0.000 1.279 211 A HN 0.531 nan 8.150 nan 0.000 0.397 212 F N 4.045 123.974 119.950 -0.035 0.000 2.411 212 F HA 0.746 5.273 4.527 0.000 0.000 0.350 212 F C -0.688 175.170 175.800 0.096 0.000 1.114 212 F CA -1.258 56.687 58.000 -0.091 0.000 1.135 212 F CB 0.453 39.483 39.000 0.051 0.000 1.120 212 F HN 0.577 nan 8.300 nan 0.000 0.495 213 F N 5.421 124.823 119.950 -0.913 0.000 2.611 213 F HA 0.832 5.359 4.527 0.000 0.000 0.324 213 F C -1.779 173.553 175.800 -0.781 0.000 1.061 213 F CA -1.744 55.823 58.000 -0.720 0.000 0.954 213 F CB 1.173 39.941 39.000 -0.387 0.000 1.301 213 F HN 0.268 nan 8.300 nan 0.000 0.482 214 I N 2.504 122.895 120.570 -0.299 0.000 2.466 214 I HA 0.592 4.762 4.170 -0.000 0.000 0.289 214 I C -0.705 175.428 176.117 0.026 0.000 1.026 214 I CA -0.462 60.698 61.300 -0.233 0.000 1.078 214 I CB 2.073 39.962 38.000 -0.185 0.000 1.249 214 I HN 0.927 nan 8.210 nan 0.000 0.429 215 S N 4.016 119.748 115.700 0.053 0.000 2.705 215 S HA 0.491 4.961 4.470 -0.000 0.000 0.280 215 S C -1.013 173.626 174.600 0.066 0.000 1.174 215 S CA -1.140 57.117 58.200 0.094 0.000 0.823 215 S CB 1.456 64.762 63.200 0.175 0.000 1.162 215 S HN 0.640 nan 8.310 nan 0.000 0.487 216 N N 0.380 119.114 118.700 0.056 0.000 2.492 216 N HA 0.105 4.845 4.740 -0.000 0.000 0.260 216 N C 1.073 176.604 175.510 0.034 0.000 1.215 216 N CA -0.372 52.708 53.050 0.050 0.000 0.923 216 N CB 0.384 38.892 38.487 0.035 0.000 1.092 216 N HN 0.695 nan 8.380 nan 0.000 0.448 217 I N 0.195 120.783 120.570 0.029 0.000 2.290 217 I HA -0.328 3.842 4.170 -0.000 0.000 0.253 217 I C 1.222 177.318 176.117 -0.036 0.000 1.112 217 I CA 1.703 62.999 61.300 -0.006 0.000 1.377 217 I CB -0.306 37.680 38.000 -0.024 0.000 1.060 217 I HN 0.649 nan 8.210 nan 0.000 0.428 218 D N -0.221 120.161 120.400 -0.029 0.000 2.395 218 D HA 0.012 4.651 4.640 -0.000 0.000 0.226 218 D C 0.653 176.934 176.300 -0.031 0.000 1.146 218 D CA -0.041 53.934 54.000 -0.042 0.000 0.830 218 D CB -0.035 40.738 40.800 -0.044 0.000 0.958 218 D HN 0.055 nan 8.370 nan 0.000 0.501 219 S N 0.621 116.313 115.700 -0.013 0.000 2.560 219 S HA 0.281 4.751 4.470 -0.000 0.000 0.284 219 S C 0.089 174.669 174.600 -0.034 0.000 1.327 219 S CA -0.268 57.920 58.200 -0.020 0.000 1.055 219 S CB 0.334 63.543 63.200 0.015 0.000 0.868 219 S HN 0.417 nan 8.310 nan 0.000 0.506 220 S N 4.219 119.879 115.700 -0.067 0.000 2.564 220 S HA 0.542 5.012 4.470 -0.000 0.000 0.274 220 S C -0.477 174.056 174.600 -0.113 0.000 1.124 220 S CA -1.038 57.119 58.200 -0.073 0.000 0.869 220 S CB 0.631 63.797 63.200 -0.057 0.000 1.105 220 S HN 0.710 nan 8.310 nan 0.000 0.472 221 I N 2.332 122.835 120.570 -0.112 0.000 2.741 221 I HA 0.131 4.301 4.170 -0.000 0.000 0.288 221 I C -2.074 173.979 176.117 -0.107 0.000 1.192 221 I CA -1.088 60.132 61.300 -0.134 0.000 1.426 221 I CB -0.246 37.692 38.000 -0.104 0.000 1.367 221 I HN 0.442 nan 8.210 nan 0.000 0.563 222 P HA 0.112 nan 4.420 nan 0.000 0.272 222 P C -0.560 176.707 177.300 -0.055 0.000 1.230 222 P CA -0.299 62.753 63.100 -0.080 0.000 0.788 222 P CB 0.575 32.226 31.700 -0.081 0.000 0.949 223 S N 0.867 116.544 115.700 -0.038 0.000 2.549 223 S HA 0.362 4.832 4.470 -0.000 0.000 0.283 223 S C 1.178 175.765 174.600 -0.021 0.000 1.320 223 S CA 0.762 58.944 58.200 -0.029 0.000 1.058 223 S CB -0.308 62.879 63.200 -0.022 0.000 0.882 223 S HN 0.899 nan 8.310 nan 0.000 0.498 224 G N 2.253 111.041 108.800 -0.021 0.000 2.323 224 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.292 224 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.292 224 G C 0.391 175.285 174.900 -0.009 0.000 1.040 224 G CA 0.415 45.506 45.100 -0.015 0.000 0.942 224 G HN 1.054 nan 8.290 nan 0.000 0.506 225 S N -1.043 114.646 115.700 -0.018 0.000 2.561 225 S HA 0.459 4.929 4.470 -0.000 0.000 0.245 225 S C 0.962 175.554 174.600 -0.014 0.000 1.001 225 S CA 0.604 58.798 58.200 -0.011 0.000 1.002 225 S CB 0.270 63.449 63.200 -0.035 0.000 0.805 225 S HN 1.297 nan 8.310 nan 0.000 0.458 226 T N -1.602 112.943 114.554 -0.015 0.000 2.788 226 T HA 0.661 5.011 4.350 -0.000 0.000 0.287 226 T C 1.302 176.000 174.700 -0.004 0.000 1.007 226 T CA 0.078 62.168 62.100 -0.016 0.000 1.005 226 T CB 0.474 69.330 68.868 -0.020 0.000 1.012 226 T HN 1.172 nan 8.240 nan 0.000 0.530 227 G N 2.264 111.063 108.800 -0.003 0.000 2.561 227 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.289 227 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.289 227 G C 0.938 175.853 174.900 0.025 0.000 1.169 227 G CA 0.897 45.999 45.100 0.004 0.000 0.980 227 G HN 1.235 nan 8.290 nan 0.000 0.550 228 R N 0.971 121.489 120.500 0.031 0.000 2.249 228 R HA 0.121 4.461 4.340 -0.000 0.000 0.230 228 R C 2.233 178.573 176.300 0.067 0.000 1.121 228 R CA 1.946 58.080 56.100 0.058 0.000 0.997 228 R CB -0.414 29.923 30.300 0.061 0.000 0.867 228 R HN 0.521 nan 8.270 nan 0.000 0.465 229 L N 1.251 122.514 121.223 0.067 0.000 2.592 229 L HA 0.205 4.545 4.340 -0.000 0.000 0.227 229 L C 0.636 177.592 176.870 0.143 0.000 1.127 229 L CA -0.073 54.842 54.840 0.124 0.000 0.884 229 L CB -0.220 41.906 42.059 0.113 0.000 1.065 229 L HN 0.195 nan 8.230 nan 0.000 0.457 230 L N 0.392 121.657 121.223 0.070 0.000 4.312 230 L HA -0.317 4.023 4.340 -0.000 0.000 0.427 230 L C 1.178 178.010 176.870 -0.064 0.000 1.149 230 L CA 0.492 55.345 54.840 0.021 0.000 0.978 230 L CB -2.491 39.601 42.059 0.054 0.000 1.963 230 L HN 0.571 nan 8.230 nan 0.000 0.970 231 G N -1.040 107.714 108.800 -0.077 0.000 2.143 231 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 231 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 231 G C 0.526 175.246 174.900 -0.301 0.000 0.991 231 G CA 0.506 45.513 45.100 -0.156 0.000 0.689 231 G HN 0.435 nan 8.290 nan 0.000 0.522 232 L N -2.354 118.673 121.223 -0.328 0.000 2.653 232 L HA 0.503 4.843 4.340 -0.000 0.000 0.230 232 L C 0.611 177.009 176.870 -0.787 0.000 1.055 232 L CA 0.004 54.426 54.840 -0.697 0.000 0.880 232 L CB 0.248 41.735 42.059 -0.954 0.000 1.195 232 L HN 0.117 nan 8.230 nan 0.000 0.492 233 F N 0.249 120.126 119.950 -0.122 0.000 2.522 233 F HA 0.428 4.955 4.527 -0.000 0.000 0.324 233 F C -1.682 174.077 175.800 -0.067 0.000 1.077 233 F CA -2.000 55.950 58.000 -0.083 0.000 0.944 233 F CB 0.877 39.841 39.000 -0.060 0.000 1.175 233 F HN -0.312 nan 8.300 nan 0.000 0.468 234 P HA 0.041 nan 4.420 nan 0.000 0.228 234 P C -0.729 176.605 177.300 0.057 0.000 1.166 234 P CA 0.869 64.001 63.100 0.053 0.000 0.812 234 P CB 0.414 32.130 31.700 0.026 0.000 0.857 235 D N -1.002 119.445 120.400 0.079 0.000 2.636 235 D HA 0.476 5.116 4.640 -0.000 0.000 0.275 235 D C -0.755 175.552 176.300 0.011 0.000 1.130 235 D CA -1.221 52.801 54.000 0.037 0.000 1.031 235 D CB 0.251 41.064 40.800 0.022 0.000 1.451 235 D HN -0.122 nan 8.370 nan 0.000 0.505 236 A N 0.132 122.939 122.820 -0.022 0.000 3.106 236 A HA 0.355 4.675 4.320 -0.000 0.000 0.306 236 A C -0.386 177.153 177.584 -0.076 0.000 1.192 236 A CA -0.582 51.415 52.037 -0.067 0.000 0.994 236 A CB -1.337 17.633 19.000 -0.049 0.000 1.107 236 A HN 0.468 nan 8.150 nan 0.000 0.585 237 N N 0.000 118.659 118.700 -0.068 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 237 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667