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 3lwn_1_F DATA FIRST_RESID 8 DATA SEQUENCE NFGISLSHKR YFSGKVDEII RCTMGKRIVK ISSTKINTSI LSSVSEQIGE DATA SEQUENCE NITDWKNDEK KVYVSRVVNQ CIDKFCAEHS RKIGDNLRKQ IFKQVEKDYR DATA SEQUENCE ISLDINAAQS SINHLVSGSS YFKKKMDELC EGMNRSVKND TTSNVANLIS DATA SEQUENCE DQFFEKNVQY IDLKKLRGNM SDYITNLESP F 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.593 175.510 0.138 0.000 1.280 8 N CA 0.000 53.104 53.050 0.089 0.000 0.885 8 N CB 0.000 38.538 38.487 0.085 0.000 1.341 9 F N 2.525 122.474 119.950 -0.002 0.000 2.427 9 F HA 0.700 5.228 4.527 0.002 0.000 0.346 9 F C 0.088 175.891 175.800 0.004 0.000 1.120 9 F CA -0.237 57.762 58.000 -0.000 0.000 1.033 9 F CB 1.396 40.396 39.000 -0.000 0.000 1.126 9 F HN -0.033 nan 8.300 nan 0.000 0.462 10 G N 6.304 114.627 108.800 -0.795 0.000 2.612 10 G HA2 0.656 4.617 3.960 0.001 0.000 0.298 10 G HA3 0.656 4.617 3.960 0.001 0.000 0.298 10 G C -1.882 172.551 174.900 -0.779 0.000 1.336 10 G CA -0.923 43.740 45.100 -0.729 0.000 0.953 10 G HN 0.732 nan 8.290 nan 0.000 0.482 11 I N 0.935 121.192 120.570 -0.521 0.000 2.466 11 I HA 0.591 4.761 4.170 0.001 0.000 0.289 11 I C 0.044 176.085 176.117 -0.127 0.000 1.026 11 I CA -0.824 60.322 61.300 -0.257 0.000 1.078 11 I CB 2.241 40.152 38.000 -0.148 0.000 1.249 11 I HN 0.530 nan 8.210 nan 0.000 0.429 12 S N 5.719 121.377 115.700 -0.069 0.000 2.671 12 S HA 0.878 5.348 4.470 0.001 0.000 0.299 12 S C -1.062 173.539 174.600 0.001 0.000 1.116 12 S CA -0.847 57.336 58.200 -0.029 0.000 0.912 12 S CB 2.347 65.531 63.200 -0.026 0.000 1.130 12 S HN 0.361 nan 8.310 nan 0.000 0.501 13 L N 1.691 122.926 121.223 0.020 0.000 2.370 13 L HA 0.870 5.211 4.340 0.001 0.000 0.266 13 L C -0.028 176.874 176.870 0.053 0.000 1.002 13 L CA -0.008 54.852 54.840 0.034 0.000 0.818 13 L CB 1.934 44.024 42.059 0.051 0.000 1.325 13 L HN 1.196 nan 8.230 nan 0.000 0.418 14 S N 0.391 116.112 115.700 0.035 0.000 2.625 14 S HA 0.736 5.207 4.470 0.001 0.000 0.271 14 S C -1.344 173.260 174.600 0.006 0.000 1.161 14 S CA -0.775 57.471 58.200 0.077 0.000 0.820 14 S CB 1.790 65.019 63.200 0.049 0.000 1.137 14 S HN 0.571 nan 8.310 nan 0.000 0.470 15 H N 0.529 119.614 119.070 0.025 0.000 2.646 15 H HA 0.585 5.142 4.556 0.001 0.000 0.328 15 H C -0.491 174.840 175.328 0.005 0.000 0.998 15 H CA -0.375 55.690 56.048 0.029 0.000 1.225 15 H CB 1.425 31.206 29.762 0.031 0.000 1.457 15 H HN 0.660 nan 8.280 nan 0.000 0.505 16 K N 3.097 123.527 120.400 0.049 0.000 2.185 16 K HA 0.402 4.723 4.320 0.001 0.000 0.269 16 K C -0.532 176.053 176.600 -0.026 0.000 0.987 16 K CA -0.885 55.372 56.287 -0.050 0.000 0.865 16 K CB 1.069 33.463 32.500 -0.176 0.000 1.090 16 K HN 0.533 nan 8.250 nan 0.000 0.450 17 R N 4.339 124.803 120.500 -0.060 0.000 2.310 17 R HA 0.188 4.529 4.340 0.001 0.000 0.324 17 R C -1.051 175.221 176.300 -0.046 0.000 0.955 17 R CA -0.471 55.638 56.100 0.016 0.000 0.830 17 R CB 0.486 30.809 30.300 0.039 0.000 1.154 17 R HN 0.580 nan 8.270 nan 0.000 0.458 18 Y N 2.250 122.590 120.300 0.067 0.000 2.260 18 Y HA -0.003 4.548 4.550 0.001 0.000 0.339 18 Y C 1.313 177.286 175.900 0.122 0.000 1.317 18 Y CA -0.134 58.024 58.100 0.097 0.000 1.514 18 Y CB 0.305 38.818 38.460 0.088 0.000 1.382 18 Y HN 0.608 nan 8.280 nan 0.000 0.581 19 F N 1.016 121.091 119.950 0.208 0.000 2.126 19 F HA -0.242 4.286 4.527 0.001 0.000 0.299 19 F C 2.431 178.289 175.800 0.097 0.000 1.096 19 F CA 1.848 59.916 58.000 0.113 0.000 1.255 19 F CB -0.687 38.370 39.000 0.094 0.000 0.997 19 F HN 0.450 nan 8.300 nan 0.000 0.479 20 S N -0.564 115.182 115.700 0.077 0.000 2.469 20 S HA 0.097 4.568 4.470 0.001 0.000 0.238 20 S C 1.939 176.480 174.600 -0.097 0.000 0.998 20 S CA 0.930 59.090 58.200 -0.067 0.000 0.957 20 S CB -0.757 62.461 63.200 0.030 0.000 0.764 20 S HN 1.021 nan 8.310 nan 0.000 0.514 21 G N 0.730 109.510 108.800 -0.033 0.000 2.213 21 G HA2 -0.205 3.756 3.960 0.001 0.000 0.226 21 G HA3 -0.205 3.756 3.960 0.001 0.000 0.226 21 G C -0.028 174.901 174.900 0.047 0.000 0.992 21 G CA -0.056 45.033 45.100 -0.019 0.000 0.632 21 G HN 0.556 nan 8.290 nan 0.000 0.511 22 K N 1.026 121.476 120.400 0.083 0.000 2.270 22 K HA 0.519 4.840 4.320 0.001 0.000 0.276 22 K C 0.412 177.135 176.600 0.205 0.000 1.023 22 K CA 0.216 56.562 56.287 0.098 0.000 0.955 22 K CB 2.409 34.930 32.500 0.035 0.000 0.975 22 K HN 0.875 nan 8.250 nan 0.000 0.471 23 V N -0.847 119.168 119.914 0.168 0.000 2.555 23 V HA 0.474 4.595 4.120 0.001 0.000 0.302 23 V C -0.821 175.389 176.094 0.193 0.000 1.038 23 V CA -0.832 61.591 62.300 0.205 0.000 0.887 23 V CB 1.835 33.762 31.823 0.174 0.000 0.991 23 V HN 0.676 nan 8.190 nan 0.000 0.434 24 D N 2.349 122.875 120.400 0.210 0.000 2.457 24 D HA 0.369 5.010 4.640 0.001 0.000 0.240 24 D C -0.794 175.485 176.300 -0.034 0.000 1.041 24 D CA -0.369 53.711 54.000 0.133 0.000 0.861 24 D CB 2.538 43.491 40.800 0.255 0.000 1.394 24 D HN 0.892 nan 8.370 nan 0.000 0.473 25 E N 3.093 123.220 120.200 -0.121 0.000 2.089 25 E HA 0.244 4.595 4.350 0.001 0.000 0.284 25 E C -0.426 176.129 176.600 -0.075 0.000 1.023 25 E CA -0.615 55.617 56.400 -0.279 0.000 0.819 25 E CB 0.523 30.021 29.700 -0.338 0.000 1.076 25 E HN 0.331 nan 8.360 nan 0.000 0.396 26 I N 6.675 127.210 120.570 -0.058 0.000 2.297 26 I HA 0.195 4.366 4.170 0.001 0.000 0.291 26 I C 0.265 176.396 176.117 0.023 0.000 1.033 26 I CA -0.547 60.766 61.300 0.022 0.000 1.253 26 I CB 0.580 38.597 38.000 0.028 0.000 1.396 26 I HN 0.540 nan 8.210 nan 0.000 0.476 27 I N 6.682 127.285 120.570 0.056 0.000 2.436 27 I HA 0.142 4.312 4.170 0.001 0.000 0.289 27 I C 0.925 177.074 176.117 0.053 0.000 1.083 27 I CA 0.052 61.389 61.300 0.062 0.000 1.372 27 I CB 0.169 38.227 38.000 0.097 0.000 1.408 27 I HN 0.428 nan 8.210 nan 0.000 0.516 28 R N 6.454 126.973 120.500 0.031 0.000 2.246 28 R HA 0.504 4.844 4.340 0.001 0.000 0.332 28 R C -1.409 174.893 176.300 0.005 0.000 0.974 28 R CA -0.438 55.673 56.100 0.019 0.000 0.837 28 R CB 0.930 31.233 30.300 0.006 0.000 1.145 28 R HN 0.668 nan 8.270 nan 0.000 0.467 29 C N 2.743 122.059 119.300 0.025 0.000 2.376 29 C HA 0.613 5.073 4.460 0.001 0.000 0.335 29 C C 0.294 175.304 174.990 0.034 0.000 1.229 29 C CA -0.500 58.545 59.018 0.046 0.000 1.867 29 C CB 1.391 29.215 27.740 0.139 0.000 2.319 29 C HN 0.840 nan 8.230 nan 0.000 0.515 30 T N 0.696 115.256 114.554 0.009 0.000 2.876 30 T HA 0.747 5.098 4.350 0.001 0.000 0.289 30 T C -0.887 173.886 174.700 0.122 0.000 1.014 30 T CA -0.544 61.574 62.100 0.029 0.000 0.986 30 T CB 1.588 70.441 68.868 -0.026 0.000 1.021 30 T HN 0.505 nan 8.240 nan 0.000 0.458 31 M N 3.127 122.790 119.600 0.106 0.000 2.073 31 M HA 0.560 5.040 4.480 0.001 0.000 0.261 31 M C 0.567 176.905 176.300 0.065 0.000 0.928 31 M CA 0.853 56.229 55.300 0.126 0.000 1.006 31 M CB 0.212 32.879 32.600 0.111 0.000 1.893 31 M HN 1.448 nan 8.290 nan 0.000 0.440 32 G N 3.892 112.726 108.800 0.056 0.000 2.596 32 G HA2 -0.304 3.657 3.960 0.001 0.000 0.304 32 G HA3 -0.304 3.657 3.960 0.001 0.000 0.304 32 G C 0.428 175.340 174.900 0.020 0.000 1.189 32 G CA 0.409 45.528 45.100 0.031 0.000 0.986 32 G HN 0.639 nan 8.290 nan 0.000 0.548 33 K N 1.467 121.876 120.400 0.015 0.000 2.444 33 K HA 0.168 4.489 4.320 0.001 0.000 0.193 33 K C 1.425 178.031 176.600 0.010 0.000 1.024 33 K CA 0.000 56.293 56.287 0.010 0.000 1.077 33 K CB 0.283 32.787 32.500 0.006 0.000 0.833 33 K HN 0.443 nan 8.250 nan 0.000 0.517 34 R N 0.874 121.383 120.500 0.015 0.000 2.539 34 R HA 0.335 4.676 4.340 0.001 0.000 0.275 34 R C -0.230 176.080 176.300 0.017 0.000 1.077 34 R CA -0.057 56.052 56.100 0.014 0.000 1.097 34 R CB 0.513 30.822 30.300 0.014 0.000 1.018 34 R HN -0.044 nan 8.270 nan 0.000 0.483 35 I N 2.702 123.279 120.570 0.012 0.000 2.500 35 I HA 0.233 4.404 4.170 0.001 0.000 0.286 35 I C -0.973 175.150 176.117 0.010 0.000 1.063 35 I CA -0.668 60.638 61.300 0.011 0.000 1.062 35 I CB 2.084 40.089 38.000 0.008 0.000 1.223 35 I HN 0.171 nan 8.210 nan 0.000 0.435 36 V N 6.058 125.980 119.914 0.013 0.000 2.487 36 V HA 0.462 4.583 4.120 0.001 0.000 0.298 36 V C -0.170 175.931 176.094 0.011 0.000 1.028 36 V CA -0.842 61.459 62.300 0.002 0.000 0.860 36 V CB 1.866 33.678 31.823 -0.019 0.000 0.991 36 V HN 0.583 nan 8.190 nan 0.000 0.427 37 K N 4.994 125.405 120.400 0.018 0.000 2.164 37 K HA 0.761 5.082 4.320 0.001 0.000 0.258 37 K C -1.190 175.442 176.600 0.054 0.000 0.951 37 K CA -0.580 55.732 56.287 0.042 0.000 0.844 37 K CB 2.403 34.935 32.500 0.054 0.000 1.099 37 K HN 0.527 nan 8.250 nan 0.000 0.435 38 I N 1.292 121.912 120.570 0.083 0.000 2.466 38 I HA 0.108 4.279 4.170 0.001 0.000 0.289 38 I C -0.247 176.001 176.117 0.220 0.000 1.026 38 I CA -0.719 60.658 61.300 0.129 0.000 1.078 38 I CB 2.119 40.171 38.000 0.087 0.000 1.249 38 I HN 0.501 nan 8.210 nan 0.000 0.429 39 S N 3.572 119.483 115.700 0.353 0.000 2.465 39 S HA 0.212 4.683 4.470 0.001 0.000 0.279 39 S C 1.026 175.764 174.600 0.230 0.000 1.201 39 S CA -0.410 57.938 58.200 0.247 0.000 1.053 39 S CB 1.149 64.467 63.200 0.196 0.000 0.953 39 S HN 0.648 nan 8.310 nan 0.000 0.488 40 S N 3.951 119.744 115.700 0.156 0.000 2.368 40 S HA -0.090 4.381 4.470 0.001 0.000 0.224 40 S C 1.919 176.598 174.600 0.131 0.000 1.029 40 S CA 1.795 60.083 58.200 0.147 0.000 0.988 40 S CB -0.559 62.700 63.200 0.098 0.000 0.838 40 S HN 0.875 nan 8.310 nan 0.000 0.462 41 T N 2.108 116.716 114.554 0.090 0.000 2.746 41 T HA -0.053 4.297 4.350 0.001 0.000 0.267 41 T C 1.897 176.611 174.700 0.023 0.000 1.039 41 T CA 0.959 63.092 62.100 0.055 0.000 1.142 41 T CB -0.125 68.760 68.868 0.028 0.000 0.866 41 T HN 0.180 nan 8.240 nan 0.000 0.444 42 K N 0.727 121.119 120.400 -0.013 0.000 2.026 42 K HA -0.007 4.313 4.320 0.001 0.000 0.208 42 K C 2.188 178.725 176.600 -0.106 0.000 1.048 42 K CA 0.910 57.103 56.287 -0.156 0.000 0.929 42 K CB -0.489 31.762 32.500 -0.415 0.000 0.713 42 K HN 0.227 nan 8.250 nan 0.000 0.439 43 I N 2.244 122.852 120.570 0.063 0.000 2.500 43 I HA -0.186 3.984 4.170 0.001 0.000 0.252 43 I C 1.276 177.463 176.117 0.116 0.000 1.142 43 I CA 1.139 62.535 61.300 0.159 0.000 1.451 43 I CB -0.854 37.342 38.000 0.326 0.000 1.093 43 I HN 0.106 nan 8.210 nan 0.000 0.430 44 N N 0.111 118.912 118.700 0.168 0.000 2.216 44 N HA -0.096 4.644 4.740 0.001 0.000 0.183 44 N C 1.768 177.398 175.510 0.201 0.000 1.017 44 N CA 1.610 54.837 53.050 0.295 0.000 0.861 44 N CB -0.624 38.068 38.487 0.342 0.000 0.986 44 N HN 0.261 nan 8.380 nan 0.000 0.428 45 T N 0.235 114.842 114.554 0.089 0.000 2.684 45 T HA -0.174 4.176 4.350 0.001 0.000 0.267 45 T C 2.069 176.776 174.700 0.011 0.000 1.036 45 T CA 1.734 63.855 62.100 0.035 0.000 1.148 45 T CB -0.478 68.380 68.868 -0.017 0.000 0.863 45 T HN 0.324 nan 8.240 nan 0.000 0.436 46 S N 0.677 116.371 115.700 -0.011 0.000 2.370 46 S HA -0.090 4.381 4.470 0.001 0.000 0.226 46 S C 2.087 176.660 174.600 -0.045 0.000 1.033 46 S CA 1.118 59.300 58.200 -0.029 0.000 1.011 46 S CB -0.576 62.611 63.200 -0.021 0.000 0.852 46 S HN 0.487 nan 8.310 nan 0.000 0.457 47 I N 1.219 121.753 120.570 -0.060 0.000 2.179 47 I HA -0.174 3.996 4.170 0.001 0.000 0.242 47 I C 2.343 178.377 176.117 -0.137 0.000 1.088 47 I CA 1.210 62.407 61.300 -0.171 0.000 1.357 47 I CB -0.384 37.341 38.000 -0.458 0.000 1.051 47 I HN 0.314 nan 8.210 nan 0.000 0.409 48 L N 0.356 121.581 121.223 0.004 0.000 2.079 48 L HA -0.237 4.104 4.340 0.001 0.000 0.210 48 L C 2.798 179.613 176.870 -0.092 0.000 1.081 48 L CA 1.781 56.619 54.840 -0.003 0.000 0.752 48 L CB -0.707 41.411 42.059 0.099 0.000 0.896 48 L HN 0.413 nan 8.230 nan 0.000 0.433 49 S N -1.508 114.150 115.700 -0.070 0.000 2.371 49 S HA -0.133 4.338 4.470 0.001 0.000 0.224 49 S C 2.107 176.643 174.600 -0.105 0.000 1.029 49 S CA 1.135 59.289 58.200 -0.077 0.000 0.978 49 S CB -0.318 62.849 63.200 -0.053 0.000 0.833 49 S HN 0.320 nan 8.310 nan 0.000 0.466 50 S N 1.694 117.324 115.700 -0.116 0.000 2.359 50 S HA -0.053 4.418 4.470 0.001 0.000 0.224 50 S C 1.985 176.469 174.600 -0.194 0.000 1.035 50 S CA 1.367 59.491 58.200 -0.126 0.000 1.018 50 S CB -0.771 62.364 63.200 -0.108 0.000 0.876 50 S HN 0.425 nan 8.310 nan 0.000 0.448 51 V N 2.430 122.159 119.914 -0.310 0.000 2.332 51 V HA -0.193 3.927 4.120 0.001 0.000 0.248 51 V C 2.758 178.629 176.094 -0.372 0.000 1.055 51 V CA 2.040 64.027 62.300 -0.521 0.000 1.038 51 V CB -1.068 30.160 31.823 -0.992 0.000 0.651 51 V HN 0.723 nan 8.190 nan 0.000 0.450 52 S N 1.058 116.604 115.700 -0.256 0.000 2.387 52 S HA -0.232 4.239 4.470 0.001 0.000 0.226 52 S C 1.906 176.436 174.600 -0.117 0.000 1.026 52 S CA 1.405 59.507 58.200 -0.163 0.000 0.972 52 S CB -0.473 62.659 63.200 -0.112 0.000 0.814 52 S HN 0.865 nan 8.310 nan 0.000 0.477 53 E N 1.311 121.446 120.200 -0.108 0.000 2.072 53 E HA -0.209 4.142 4.350 0.001 0.000 0.191 53 E C 2.234 178.792 176.600 -0.071 0.000 0.985 53 E CA 1.159 57.514 56.400 -0.076 0.000 0.801 53 E CB -0.478 29.185 29.700 -0.063 0.000 0.750 53 E HN 0.669 nan 8.360 nan 0.000 0.452 54 Q N 0.681 120.425 119.800 -0.092 0.000 2.008 54 Q HA -0.035 4.306 4.340 0.001 0.000 0.196 54 Q C 2.707 178.669 176.000 -0.063 0.000 0.973 54 Q CA 1.643 57.403 55.803 -0.071 0.000 0.826 54 Q CB -0.197 28.494 28.738 -0.077 0.000 0.894 54 Q HN 0.538 nan 8.270 nan 0.000 0.439 55 I N -2.204 118.309 120.570 -0.096 0.000 2.480 55 I HA 0.164 4.335 4.170 0.001 0.000 0.251 55 I C 1.587 177.676 176.117 -0.047 0.000 1.124 55 I CA 1.337 62.601 61.300 -0.060 0.000 1.444 55 I CB -0.355 37.605 38.000 -0.067 0.000 1.098 55 I HN 0.281 nan 8.210 nan 0.000 0.428 56 G N 2.173 110.929 108.800 -0.073 0.000 3.581 56 G HA2 -0.557 3.404 3.960 0.001 0.000 0.336 56 G HA3 -0.557 3.404 3.960 0.001 0.000 0.336 56 G C 0.916 175.798 174.900 -0.029 0.000 1.259 56 G CA 2.354 47.424 45.100 -0.051 0.000 1.001 56 G HN 0.879 nan 8.290 nan 0.000 0.662 57 E N 0.321 120.514 120.200 -0.012 0.000 2.831 57 E HA -0.361 3.990 4.350 0.001 0.000 0.227 57 E C 0.869 177.473 176.600 0.007 0.000 0.895 57 E CA 2.305 58.706 56.400 0.002 0.000 1.313 57 E CB -0.661 29.047 29.700 0.014 0.000 1.338 57 E HN 1.560 nan 8.360 nan 0.000 0.485 58 N N -1.325 117.387 118.700 0.021 0.000 2.503 58 N HA 0.171 4.912 4.740 0.001 0.000 0.287 58 N C -0.361 175.190 175.510 0.068 0.000 1.096 58 N CA -0.122 52.949 53.050 0.036 0.000 0.936 58 N CB 1.404 39.914 38.487 0.038 0.000 1.570 58 N HN 0.362 nan 8.380 nan 0.000 0.504 59 I N 2.265 122.880 120.570 0.075 0.000 2.567 59 I HA -0.185 3.985 4.170 0.001 0.000 0.257 59 I C 1.145 177.412 176.117 0.251 0.000 1.184 59 I CA 1.324 62.715 61.300 0.153 0.000 1.451 59 I CB 0.116 38.187 38.000 0.118 0.000 1.089 59 I HN 0.689 nan 8.210 nan 0.000 0.441 60 T N 0.255 114.899 114.554 0.151 0.000 2.788 60 T HA -0.167 4.184 4.350 0.001 0.000 0.268 60 T C 1.511 176.279 174.700 0.114 0.000 1.044 60 T CA 1.584 63.753 62.100 0.116 0.000 1.139 60 T CB -0.253 68.656 68.868 0.068 0.000 0.867 60 T HN 0.421 nan 8.240 nan 0.000 0.454 61 D N -0.080 120.397 120.400 0.128 0.000 2.117 61 D HA -0.079 4.561 4.640 0.001 0.000 0.198 61 D C 1.734 178.126 176.300 0.154 0.000 0.982 61 D CA 0.815 54.885 54.000 0.116 0.000 0.828 61 D CB -0.275 40.591 40.800 0.110 0.000 0.967 61 D HN 0.526 nan 8.370 nan 0.000 0.464 62 W N 2.571 123.893 121.300 0.036 0.000 2.355 62 W HA -0.141 4.519 4.660 0.000 0.000 0.309 62 W C 2.127 178.683 176.519 0.061 0.000 1.206 62 W CA 1.268 58.643 57.345 0.049 0.000 1.284 62 W CB 0.011 29.501 29.460 0.049 0.000 1.145 62 W HN -0.226 nan 8.180 nan 0.000 0.502 63 K N 0.230 120.655 120.400 0.042 0.000 2.009 63 K HA -0.226 4.094 4.320 0.001 0.000 0.210 63 K C 1.714 178.201 176.600 -0.189 0.000 1.049 63 K CA 1.815 57.980 56.287 -0.203 0.000 0.929 63 K CB -0.875 31.632 32.500 0.012 0.000 0.714 63 K HN 0.191 nan 8.250 nan 0.000 0.440 64 N N 1.521 120.183 118.700 -0.063 0.000 2.061 64 N HA -0.171 4.570 4.740 0.001 0.000 0.193 64 N C 1.417 176.895 175.510 -0.053 0.000 1.030 64 N CA 1.425 54.452 53.050 -0.037 0.000 0.856 64 N CB -0.517 37.972 38.487 0.004 0.000 1.023 64 N HN 0.189 nan 8.380 nan 0.000 0.424 65 D N 0.843 121.196 120.400 -0.079 0.000 2.092 65 D HA -0.120 4.520 4.640 0.001 0.000 0.193 65 D C 1.767 177.999 176.300 -0.113 0.000 0.994 65 D CA 0.920 54.871 54.000 -0.082 0.000 0.828 65 D CB -0.176 40.581 40.800 -0.070 0.000 0.963 65 D HN 0.241 nan 8.370 nan 0.000 0.450 66 E N 0.826 120.866 120.200 -0.266 0.000 2.106 66 E HA -0.113 4.238 4.350 0.001 0.000 0.192 66 E C 1.996 178.666 176.600 0.117 0.000 0.984 66 E CA 0.423 56.715 56.400 -0.179 0.000 0.806 66 E CB -0.114 29.270 29.700 -0.525 0.000 0.750 66 E HN 0.335 nan 8.360 nan 0.000 0.458 67 K N 0.605 121.053 120.400 0.080 0.000 2.077 67 K HA -0.229 4.092 4.320 0.001 0.000 0.213 67 K C 2.203 178.913 176.600 0.182 0.000 1.051 67 K CA 1.743 58.157 56.287 0.211 0.000 0.929 67 K CB -0.077 32.456 32.500 0.055 0.000 0.715 67 K HN -0.022 nan 8.250 nan 0.000 0.451 68 K N 0.401 120.850 120.400 0.082 0.000 2.128 68 K HA -0.037 4.284 4.320 0.001 0.000 0.202 68 K C 1.970 178.595 176.600 0.040 0.000 1.050 68 K CA 0.587 56.909 56.287 0.058 0.000 0.966 68 K CB 0.260 32.783 32.500 0.039 0.000 0.759 68 K HN -0.082 nan 8.250 nan 0.000 0.454 69 V N 0.755 120.687 119.914 0.029 0.000 2.379 69 V HA -0.210 3.910 4.120 0.001 0.000 0.245 69 V C 2.065 178.138 176.094 -0.034 0.000 1.044 69 V CA 1.598 63.899 62.300 0.002 0.000 1.036 69 V CB -0.514 31.304 31.823 -0.008 0.000 0.664 69 V HN 0.343 nan 8.190 nan 0.000 0.453 70 Y N 0.398 120.619 120.300 -0.131 0.000 2.184 70 Y HA -0.162 4.389 4.550 0.001 0.000 0.290 70 Y C 2.379 178.039 175.900 -0.400 0.000 1.129 70 Y CA 1.781 59.716 58.100 -0.275 0.000 1.144 70 Y CB -0.141 38.087 38.460 -0.387 0.000 0.995 70 Y HN 0.028 nan 8.280 nan 0.000 0.513 71 V N -0.782 118.937 119.914 -0.324 0.000 2.407 71 V HA -0.284 3.837 4.120 0.001 0.000 0.248 71 V C 2.291 178.190 176.094 -0.324 0.000 1.055 71 V CA 2.050 64.120 62.300 -0.383 0.000 1.049 71 V CB -0.869 30.795 31.823 -0.264 0.000 0.662 71 V HN 0.372 nan 8.190 nan 0.000 0.455 72 S N -0.331 115.271 115.700 -0.163 0.000 2.399 72 S HA -0.237 4.234 4.470 0.001 0.000 0.231 72 S C 2.067 176.626 174.600 -0.068 0.000 1.022 72 S CA 1.793 59.992 58.200 -0.002 0.000 0.983 72 S CB -0.385 62.927 63.200 0.187 0.000 0.803 72 S HN 0.635 nan 8.310 nan 0.000 0.480 73 R N 1.287 121.648 120.500 -0.233 0.000 2.066 73 R HA -0.065 4.275 4.340 0.001 0.000 0.232 73 R C 2.022 178.128 176.300 -0.322 0.000 1.131 73 R CA 1.441 57.371 56.100 -0.282 0.000 0.955 73 R CB -0.563 29.474 30.300 -0.438 0.000 0.851 73 R HN 0.256 nan 8.270 nan 0.000 0.432 74 V N 0.906 120.536 119.914 -0.474 0.000 2.282 74 V HA -0.259 3.862 4.120 0.001 0.000 0.249 74 V C 2.489 178.407 176.094 -0.293 0.000 1.057 74 V CA 1.872 63.940 62.300 -0.388 0.000 1.032 74 V CB -0.395 31.168 31.823 -0.433 0.000 0.645 74 V HN 0.230 nan 8.190 nan 0.000 0.447 75 V N 0.390 120.101 119.914 -0.339 0.000 2.343 75 V HA -0.234 3.887 4.120 0.001 0.000 0.247 75 V C 2.322 178.302 176.094 -0.189 0.000 1.051 75 V CA 2.186 64.260 62.300 -0.377 0.000 1.036 75 V CB -0.823 30.545 31.823 -0.758 0.000 0.654 75 V HN 0.552 nan 8.190 nan 0.000 0.451 76 N N -0.259 118.404 118.700 -0.061 0.000 2.216 76 N HA -0.132 4.609 4.740 0.001 0.000 0.183 76 N C 1.958 177.466 175.510 -0.005 0.000 1.017 76 N CA 1.127 54.209 53.050 0.052 0.000 0.861 76 N CB -0.232 38.318 38.487 0.105 0.000 0.986 76 N HN 0.583 nan 8.380 nan 0.000 0.428 77 Q N 0.045 119.807 119.800 -0.063 0.000 2.030 77 Q HA -0.111 4.230 4.340 0.001 0.000 0.204 77 Q C 2.239 178.225 176.000 -0.025 0.000 0.986 77 Q CA 1.453 57.224 55.803 -0.054 0.000 0.843 77 Q CB -0.212 28.468 28.738 -0.096 0.000 0.904 77 Q HN 0.409 nan 8.270 nan 0.000 0.420 78 C N 0.132 119.400 119.300 -0.053 0.000 2.422 78 C HA -0.114 4.347 4.460 0.001 0.000 0.279 78 C C 2.456 177.475 174.990 0.048 0.000 1.305 78 C CA 0.424 59.430 59.018 -0.020 0.000 1.757 78 C CB -0.829 26.859 27.740 -0.086 0.000 1.962 78 C HN 0.462 nan 8.230 nan 0.000 0.499 79 I N 0.552 121.144 120.570 0.037 0.000 2.500 79 I HA -0.108 4.063 4.170 0.001 0.000 0.252 79 I C 2.057 178.265 176.117 0.151 0.000 1.142 79 I CA 1.254 62.610 61.300 0.093 0.000 1.451 79 I CB -0.392 37.653 38.000 0.075 0.000 1.093 79 I HN 0.253 nan 8.210 nan 0.000 0.430 80 D N 1.064 121.522 120.400 0.096 0.000 2.084 80 D HA -0.219 4.422 4.640 0.001 0.000 0.194 80 D C 2.068 178.424 176.300 0.094 0.000 0.990 80 D CA 1.193 55.242 54.000 0.082 0.000 0.826 80 D CB -0.196 40.630 40.800 0.043 0.000 0.971 80 D HN 0.204 nan 8.370 nan 0.000 0.453 81 K N -0.181 120.273 120.400 0.089 0.000 2.063 81 K HA -0.194 4.126 4.320 0.001 0.000 0.208 81 K C 2.198 178.878 176.600 0.133 0.000 1.048 81 K CA 0.953 57.290 56.287 0.084 0.000 0.928 81 K CB -0.422 32.120 32.500 0.069 0.000 0.713 81 K HN 0.088 nan 8.250 nan 0.000 0.442 82 F N 1.518 121.510 119.950 0.070 0.000 2.095 82 F HA -0.269 4.258 4.527 0.000 0.000 0.298 82 F C 2.199 178.120 175.800 0.201 0.000 1.104 82 F CA 1.667 59.759 58.000 0.152 0.000 1.232 82 F CB -0.450 38.600 39.000 0.084 0.000 0.987 82 F HN 0.136 nan 8.300 nan 0.000 0.475 83 C N 0.314 119.754 119.300 0.234 0.000 2.446 83 C HA -0.057 4.403 4.460 0.001 0.000 0.277 83 C C 3.140 178.149 174.990 0.031 0.000 1.275 83 C CA 0.947 60.041 59.018 0.127 0.000 1.727 83 C CB -1.797 26.029 27.740 0.143 0.000 2.010 83 C HN 0.649 nan 8.230 nan 0.000 0.486 84 A N 0.763 123.598 122.820 0.026 0.000 1.865 84 A HA -0.251 4.069 4.320 0.001 0.000 0.217 84 A C 1.970 179.512 177.584 -0.070 0.000 1.191 84 A CA 2.084 54.113 52.037 -0.013 0.000 0.623 84 A CB -0.674 18.324 19.000 -0.003 0.000 0.826 84 A HN 0.677 nan 8.150 nan 0.000 0.444 85 E N -1.127 118.998 120.200 -0.126 0.000 2.038 85 E HA -0.207 4.144 4.350 0.001 0.000 0.195 85 E C 1.616 178.003 176.600 -0.355 0.000 1.000 85 E CA 1.658 57.898 56.400 -0.266 0.000 0.803 85 E CB -0.213 29.265 29.700 -0.370 0.000 0.750 85 E HN 0.837 nan 8.360 nan 0.000 0.448 86 H N -0.621 118.270 119.070 -0.298 0.000 2.533 86 H HA 0.238 4.794 4.556 0.001 0.000 0.271 86 H C 0.038 175.273 175.328 -0.155 0.000 1.000 86 H CA 0.404 56.285 56.048 -0.278 0.000 1.149 86 H CB 0.425 29.900 29.762 -0.478 0.000 1.375 86 H HN -0.064 nan 8.280 nan 0.000 0.582 87 S N 0.539 116.223 115.700 -0.027 0.000 3.549 87 S HA -0.269 4.202 4.470 0.001 0.000 0.366 87 S C 0.452 175.062 174.600 0.016 0.000 1.012 87 S CA 0.955 59.150 58.200 -0.008 0.000 1.141 87 S CB -1.108 62.082 63.200 -0.017 0.000 0.910 87 S HN 0.687 nan 8.310 nan 0.000 0.471 88 R N 0.701 121.219 120.500 0.031 0.000 2.686 88 R HA 0.588 4.929 4.340 0.001 0.000 0.283 88 R C -0.862 175.480 176.300 0.068 0.000 0.978 88 R CA -1.061 55.068 56.100 0.047 0.000 0.897 88 R CB 1.169 31.498 30.300 0.049 0.000 1.192 88 R HN 0.163 nan 8.270 nan 0.000 0.457 89 K N 4.125 124.563 120.400 0.064 0.000 2.143 89 K HA 0.312 4.633 4.320 0.001 0.000 0.272 89 K C -0.682 175.968 176.600 0.083 0.000 1.001 89 K CA -0.709 55.618 56.287 0.067 0.000 0.915 89 K CB 0.860 33.386 32.500 0.044 0.000 1.047 89 K HN 0.407 nan 8.250 nan 0.000 0.458 90 I N 3.202 123.825 120.570 0.089 0.000 2.359 90 I HA 0.230 4.401 4.170 0.001 0.000 0.294 90 I C 1.027 177.171 176.117 0.044 0.000 0.987 90 I CA -0.425 60.920 61.300 0.076 0.000 1.225 90 I CB 0.763 38.814 38.000 0.085 0.000 1.366 90 I HN 0.822 nan 8.210 nan 0.000 0.466 91 G N 4.139 112.957 108.800 0.030 0.000 2.614 91 G HA2 0.084 4.045 3.960 0.001 0.000 0.239 91 G HA3 0.084 4.045 3.960 0.001 0.000 0.239 91 G C 0.658 175.564 174.900 0.010 0.000 1.240 91 G CA -0.288 44.822 45.100 0.017 0.000 0.842 91 G HN 0.662 nan 8.290 nan 0.000 0.584 92 D N 0.532 120.931 120.400 -0.001 0.000 2.092 92 D HA -0.155 4.486 4.640 0.001 0.000 0.193 92 D C 2.283 178.577 176.300 -0.011 0.000 0.994 92 D CA 1.154 55.145 54.000 -0.014 0.000 0.828 92 D CB -0.053 40.734 40.800 -0.022 0.000 0.963 92 D HN 0.395 nan 8.370 nan 0.000 0.450 93 N N 0.643 119.340 118.700 -0.006 0.000 2.036 93 N HA -0.167 4.574 4.740 0.001 0.000 0.195 93 N C 2.014 177.526 175.510 0.004 0.000 1.037 93 N CA 0.619 53.667 53.050 -0.003 0.000 0.855 93 N CB -0.573 37.912 38.487 -0.003 0.000 1.033 93 N HN 0.155 nan 8.380 nan 0.000 0.423 94 L N 1.874 123.100 121.223 0.004 0.000 2.046 94 L HA -0.097 4.243 4.340 0.001 0.000 0.208 94 L C 2.552 179.438 176.870 0.026 0.000 1.077 94 L CA 1.484 56.325 54.840 0.002 0.000 0.747 94 L CB -0.509 41.544 42.059 -0.010 0.000 0.896 94 L HN 0.081 nan 8.230 nan 0.000 0.432 95 R N -0.221 120.303 120.500 0.040 0.000 2.083 95 R HA -0.263 4.077 4.340 0.001 0.000 0.237 95 R C 2.458 178.847 176.300 0.148 0.000 1.137 95 R CA 2.157 58.316 56.100 0.097 0.000 0.951 95 R CB -0.304 30.024 30.300 0.048 0.000 0.851 95 R HN 0.423 nan 8.270 nan 0.000 0.434 96 K N 0.225 120.657 120.400 0.054 0.000 2.097 96 K HA -0.189 4.132 4.320 0.001 0.000 0.206 96 K C 2.060 178.716 176.600 0.093 0.000 1.049 96 K CA 1.710 58.025 56.287 0.046 0.000 0.933 96 K CB 0.033 32.529 32.500 -0.006 0.000 0.717 96 K HN 0.337 nan 8.250 nan 0.000 0.442 97 Q N 0.387 120.224 119.800 0.061 0.000 2.050 97 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 97 Q C 2.196 178.232 176.000 0.060 0.000 0.980 97 Q CA 1.806 57.633 55.803 0.041 0.000 0.840 97 Q CB -0.171 28.570 28.738 0.004 0.000 0.898 97 Q HN 0.364 nan 8.270 nan 0.000 0.424 98 I N -0.004 120.615 120.570 0.081 0.000 2.099 98 I HA -0.292 3.879 4.170 0.001 0.000 0.239 98 I C 1.949 178.112 176.117 0.075 0.000 1.066 98 I CA 1.299 62.638 61.300 0.064 0.000 1.324 98 I CB -0.380 37.643 38.000 0.038 0.000 1.037 98 I HN 0.091 nan 8.210 nan 0.000 0.401 99 F N 1.290 121.243 119.950 0.005 0.000 2.087 99 F HA -0.294 4.235 4.527 0.003 0.000 0.299 99 F C 2.485 178.301 175.800 0.027 0.000 1.100 99 F CA 1.588 59.594 58.000 0.011 0.000 1.226 99 F CB -0.576 38.418 39.000 -0.009 0.000 0.983 99 F HN -0.046 nan 8.300 nan 0.000 0.479 100 K N -0.227 120.284 120.400 0.184 0.000 2.097 100 K HA -0.175 4.146 4.320 0.001 0.000 0.205 100 K C 2.046 178.687 176.600 0.069 0.000 1.050 100 K CA 1.075 57.426 56.287 0.106 0.000 0.938 100 K CB -0.674 31.866 32.500 0.066 0.000 0.718 100 K HN 0.258 nan 8.250 nan 0.000 0.442 101 Q N 0.854 120.683 119.800 0.048 0.000 2.046 101 Q HA -0.048 4.292 4.340 0.001 0.000 0.200 101 Q C 2.019 178.068 176.000 0.081 0.000 0.975 101 Q CA 1.296 57.101 55.803 0.004 0.000 0.836 101 Q CB -0.247 28.447 28.738 -0.073 0.000 0.896 101 Q HN 0.030 nan 8.270 nan 0.000 0.428 102 V N 1.125 121.136 119.914 0.162 0.000 2.343 102 V HA -0.256 3.865 4.120 0.001 0.000 0.247 102 V C 2.044 178.281 176.094 0.238 0.000 1.051 102 V CA 2.193 64.661 62.300 0.279 0.000 1.036 102 V CB -0.669 31.189 31.823 0.058 0.000 0.654 102 V HN 0.443 nan 8.190 nan 0.000 0.451 103 E N 0.114 120.393 120.200 0.132 0.000 2.130 103 E HA -0.308 4.043 4.350 0.001 0.000 0.196 103 E C 2.206 178.881 176.600 0.125 0.000 0.998 103 E CA 1.645 58.122 56.400 0.127 0.000 0.806 103 E CB -0.139 29.626 29.700 0.108 0.000 0.738 103 E HN 0.606 nan 8.360 nan 0.000 0.459 104 K N 0.865 121.323 120.400 0.097 0.000 2.005 104 K HA -0.139 4.182 4.320 0.001 0.000 0.206 104 K C 1.647 178.270 176.600 0.038 0.000 1.044 104 K CA 1.579 57.897 56.287 0.052 0.000 0.942 104 K CB 0.149 32.657 32.500 0.015 0.000 0.727 104 K HN -0.102 nan 8.250 nan 0.000 0.439 105 D N -0.164 120.256 120.400 0.033 0.000 2.149 105 D HA -0.176 4.465 4.640 0.001 0.000 0.198 105 D C 1.331 177.522 176.300 -0.182 0.000 0.990 105 D CA 1.385 55.336 54.000 -0.081 0.000 0.839 105 D CB -0.130 40.616 40.800 -0.091 0.000 0.948 105 D HN 0.376 nan 8.370 nan 0.000 0.460 106 Y N 0.126 120.460 120.300 0.057 0.000 2.457 106 Y HA 0.181 4.732 4.550 0.002 0.000 0.263 106 Y C 0.223 176.148 175.900 0.041 0.000 1.164 106 Y CA -0.260 57.868 58.100 0.046 0.000 1.274 106 Y CB 0.309 38.791 38.460 0.036 0.000 1.097 106 Y HN -0.243 nan 8.280 nan 0.000 0.523 107 R N 0.960 121.546 120.500 0.144 0.000 3.188 107 R HA -0.201 4.140 4.340 0.001 0.000 0.247 107 R C -0.504 175.863 176.300 0.112 0.000 0.918 107 R CA 1.022 57.180 56.100 0.097 0.000 0.629 107 R CB -3.091 27.247 30.300 0.062 0.000 1.087 107 R HN 0.621 nan 8.270 nan 0.000 0.462 108 I N -4.221 116.425 120.570 0.127 0.000 3.145 108 I HA 0.668 4.839 4.170 0.001 0.000 0.313 108 I C -0.276 175.895 176.117 0.089 0.000 1.122 108 I CA -1.169 60.194 61.300 0.106 0.000 0.987 108 I CB 2.500 40.567 38.000 0.113 0.000 1.236 108 I HN 0.006 nan 8.210 nan 0.000 0.453 109 S N 2.910 118.656 115.700 0.077 0.000 2.449 109 S HA 0.784 5.255 4.470 0.001 0.000 0.310 109 S C -0.830 173.819 174.600 0.082 0.000 1.096 109 S CA -0.540 57.704 58.200 0.074 0.000 1.095 109 S CB 0.613 63.847 63.200 0.057 0.000 1.007 109 S HN 0.590 nan 8.310 nan 0.000 0.474 110 L N 2.580 123.872 121.223 0.114 0.000 2.230 110 L HA 0.694 5.035 4.340 0.001 0.000 0.255 110 L C -1.118 175.843 176.870 0.152 0.000 1.039 110 L CA -1.007 53.932 54.840 0.165 0.000 0.846 110 L CB 1.881 44.099 42.059 0.265 0.000 1.419 110 L HN 0.552 nan 8.230 nan 0.000 0.435 111 D N 0.315 120.815 120.400 0.166 0.000 2.476 111 D HA 0.213 4.854 4.640 0.001 0.000 0.251 111 D C 0.476 176.651 176.300 -0.209 0.000 1.291 111 D CA -0.387 53.607 54.000 -0.010 0.000 0.939 111 D CB 1.656 42.452 40.800 -0.007 0.000 1.221 111 D HN 0.519 nan 8.370 nan 0.000 0.567 112 I N 3.518 123.725 120.570 -0.605 0.000 2.185 112 I HA -0.329 3.842 4.170 0.001 0.000 0.246 112 I C 1.022 176.849 176.117 -0.483 0.000 1.088 112 I CA 1.382 62.048 61.300 -1.056 0.000 1.347 112 I CB 0.256 37.766 38.000 -0.817 0.000 1.041 112 I HN 0.306 nan 8.210 nan 0.000 0.415 113 N N 1.548 120.095 118.700 -0.256 0.000 2.515 113 N HA 0.083 4.824 4.740 0.001 0.000 0.185 113 N C 0.523 175.985 175.510 -0.081 0.000 1.109 113 N CA 0.731 53.699 53.050 -0.137 0.000 0.903 113 N CB -0.396 38.033 38.487 -0.097 0.000 0.969 113 N HN 0.357 nan 8.380 nan 0.000 0.450 114 A N 0.184 122.967 122.820 -0.063 0.000 2.477 114 A HA 0.552 4.873 4.320 0.001 0.000 0.246 114 A C 0.917 178.480 177.584 -0.035 0.000 1.078 114 A CA 0.433 52.450 52.037 -0.034 0.000 0.770 114 A CB 0.462 19.454 19.000 -0.014 0.000 1.011 114 A HN 0.284 nan 8.150 nan 0.000 0.494 115 A N 1.333 124.122 122.820 -0.053 0.000 1.690 115 A HA 0.292 4.612 4.320 0.001 0.000 0.213 115 A C 0.526 178.050 177.584 -0.099 0.000 1.785 115 A CA 0.020 52.019 52.037 -0.064 0.000 1.230 115 A CB 0.093 19.070 19.000 -0.039 0.000 1.175 115 A HN 0.651 nan 8.150 nan 0.000 0.468 116 Q N 1.048 120.787 119.800 -0.102 0.000 2.274 116 Q HA 0.530 4.871 4.340 0.001 0.000 0.256 116 Q C -0.706 175.172 176.000 -0.203 0.000 0.927 116 Q CA 0.080 55.771 55.803 -0.188 0.000 0.939 116 Q CB 1.478 30.102 28.738 -0.189 0.000 1.201 116 Q HN 0.326 nan 8.270 nan 0.000 0.426 117 S N 0.527 116.093 115.700 -0.222 0.000 2.501 117 S HA 0.245 4.716 4.470 0.001 0.000 0.301 117 S C 1.128 175.667 174.600 -0.101 0.000 1.096 117 S CA -0.166 57.994 58.200 -0.067 0.000 1.063 117 S CB 0.965 64.258 63.200 0.155 0.000 1.042 117 S HN 0.637 nan 8.310 nan 0.000 0.494 118 S N 4.524 120.254 115.700 0.049 0.000 2.419 118 S HA -0.082 4.389 4.470 0.001 0.000 0.233 118 S C 1.692 176.402 174.600 0.183 0.000 1.016 118 S CA 0.940 59.241 58.200 0.170 0.000 0.974 118 S CB -0.743 62.692 63.200 0.392 0.000 0.786 118 S HN 0.737 nan 8.310 nan 0.000 0.492 119 I N 4.191 124.862 120.570 0.168 0.000 2.099 119 I HA -0.281 3.890 4.170 0.001 0.000 0.239 119 I C 2.834 178.959 176.117 0.014 0.000 1.066 119 I CA 1.738 63.075 61.300 0.062 0.000 1.324 119 I CB -0.745 37.270 38.000 0.025 0.000 1.037 119 I HN 0.515 nan 8.210 nan 0.000 0.401 120 N N 0.610 119.361 118.700 0.085 0.000 2.104 120 N HA -0.272 4.469 4.740 0.001 0.000 0.190 120 N C 1.825 177.384 175.510 0.082 0.000 1.024 120 N CA 1.919 54.998 53.050 0.049 0.000 0.853 120 N CB -1.014 37.510 38.487 0.061 0.000 1.008 120 N HN 0.569 nan 8.380 nan 0.000 0.424 121 H N 0.799 119.868 119.070 -0.001 0.000 2.319 121 H HA 0.025 4.581 4.556 0.000 0.000 0.299 121 H C 2.358 177.665 175.328 -0.036 0.000 1.092 121 H CA 1.193 57.237 56.048 -0.006 0.000 1.302 121 H CB 0.119 29.896 29.762 0.026 0.000 1.373 121 H HN 0.128 nan 8.280 nan 0.000 0.497 122 L N 0.049 121.324 121.223 0.088 0.000 2.083 122 L HA -0.179 4.162 4.340 0.001 0.000 0.209 122 L C 2.555 179.372 176.870 -0.088 0.000 1.083 122 L CA 0.588 55.415 54.840 -0.021 0.000 0.752 122 L CB -0.250 41.764 42.059 -0.076 0.000 0.899 122 L HN 0.131 nan 8.230 nan 0.000 0.433 123 V N -1.144 118.672 119.914 -0.164 0.000 2.343 123 V HA -0.276 3.845 4.120 0.001 0.000 0.247 123 V C 2.532 178.384 176.094 -0.404 0.000 1.051 123 V CA 2.035 64.137 62.300 -0.329 0.000 1.036 123 V CB -0.283 31.276 31.823 -0.440 0.000 0.654 123 V HN 0.365 nan 8.190 nan 0.000 0.451 124 S N 0.187 115.752 115.700 -0.225 0.000 2.428 124 S HA -0.045 4.426 4.470 0.001 0.000 0.230 124 S C 1.809 176.469 174.600 0.101 0.000 1.014 124 S CA 1.139 59.311 58.200 -0.047 0.000 0.957 124 S CB -0.153 63.061 63.200 0.024 0.000 0.784 124 S HN 0.698 nan 8.310 nan 0.000 0.499 125 G N 0.529 109.356 108.800 0.044 0.000 3.088 125 G HA2 0.147 4.108 3.960 0.001 0.000 0.217 125 G HA3 0.147 4.108 3.960 0.001 0.000 0.217 125 G C 0.279 175.226 174.900 0.078 0.000 1.159 125 G CA -0.110 45.020 45.100 0.050 0.000 0.760 125 G HN 0.436 nan 8.290 nan 0.000 0.550 126 S N 0.674 116.445 115.700 0.118 0.000 2.499 126 S HA 0.294 4.764 4.470 0.001 0.000 0.275 126 S C 1.883 176.604 174.600 0.201 0.000 1.257 126 S CA 0.378 58.667 58.200 0.148 0.000 1.050 126 S CB 1.193 64.495 63.200 0.170 0.000 0.937 126 S HN 0.347 nan 8.310 nan 0.000 0.490 127 S N 4.726 120.517 115.700 0.152 0.000 2.428 127 S HA -0.137 4.333 4.470 0.001 0.000 0.230 127 S C 1.547 176.246 174.600 0.166 0.000 1.014 127 S CA 0.689 58.965 58.200 0.126 0.000 0.957 127 S CB -0.783 62.471 63.200 0.090 0.000 0.784 127 S HN 0.906 nan 8.310 nan 0.000 0.499 128 Y N 1.904 122.253 120.300 0.081 0.000 2.163 128 Y HA -0.027 4.523 4.550 0.001 0.000 0.288 128 Y C 1.962 177.928 175.900 0.109 0.000 1.136 128 Y CA 1.240 59.388 58.100 0.079 0.000 1.147 128 Y CB -0.799 37.711 38.460 0.083 0.000 0.987 128 Y HN 0.294 nan 8.280 nan 0.000 0.509 129 F N 1.198 121.147 119.950 -0.002 0.000 2.102 129 F HA -0.136 4.391 4.527 0.001 0.000 0.298 129 F C 2.095 177.835 175.800 -0.100 0.000 1.105 129 F CA 2.058 59.992 58.000 -0.110 0.000 1.239 129 F CB -0.440 38.562 39.000 0.003 0.000 0.991 129 F HN -0.065 nan 8.300 nan 0.000 0.474 130 K N 0.504 120.851 120.400 -0.088 0.000 2.032 130 K HA -0.257 4.064 4.320 0.001 0.000 0.209 130 K C 2.211 178.682 176.600 -0.215 0.000 1.048 130 K CA 1.918 58.094 56.287 -0.185 0.000 0.927 130 K CB -0.382 32.108 32.500 -0.015 0.000 0.712 130 K HN 0.270 nan 8.250 nan 0.000 0.441 131 K N 1.333 121.650 120.400 -0.139 0.000 2.044 131 K HA -0.206 4.115 4.320 0.001 0.000 0.210 131 K C 1.845 178.328 176.600 -0.195 0.000 1.049 131 K CA 1.529 57.744 56.287 -0.120 0.000 0.927 131 K CB 0.117 32.590 32.500 -0.046 0.000 0.713 131 K HN -0.067 nan 8.250 nan 0.000 0.443 132 K N 0.053 120.265 120.400 -0.313 0.000 2.097 132 K HA -0.086 4.235 4.320 0.001 0.000 0.205 132 K C 2.164 178.583 176.600 -0.302 0.000 1.050 132 K CA 1.066 57.163 56.287 -0.317 0.000 0.938 132 K CB -0.200 32.054 32.500 -0.410 0.000 0.718 132 K HN 0.280 nan 8.250 nan 0.000 0.442 133 M N 1.430 120.765 119.600 -0.440 0.000 2.117 133 M HA -0.131 4.350 4.480 0.001 0.000 0.262 133 M C 1.399 177.563 176.300 -0.228 0.000 1.065 133 M CA 1.521 56.593 55.300 -0.381 0.000 1.114 133 M CB -1.099 31.172 32.600 -0.549 0.000 1.361 133 M HN 0.014 nan 8.290 nan 0.000 0.408 134 D N 0.212 120.493 120.400 -0.198 0.000 2.123 134 D HA -0.193 4.448 4.640 0.001 0.000 0.196 134 D C 1.982 178.223 176.300 -0.099 0.000 0.992 134 D CA 1.341 55.267 54.000 -0.124 0.000 0.833 134 D CB -0.233 40.509 40.800 -0.096 0.000 0.954 134 D HN 0.533 nan 8.370 nan 0.000 0.455 135 E N -0.230 119.909 120.200 -0.103 0.000 2.047 135 E HA -0.149 4.202 4.350 0.001 0.000 0.191 135 E C 2.091 178.654 176.600 -0.062 0.000 0.987 135 E CA 0.333 56.690 56.400 -0.071 0.000 0.799 135 E CB -0.093 29.567 29.700 -0.066 0.000 0.752 135 E HN 0.078 nan 8.360 nan 0.000 0.449 136 L N 0.808 121.983 121.223 -0.079 0.000 1.989 136 L HA -0.184 4.157 4.340 0.001 0.000 0.211 136 L C 2.002 178.847 176.870 -0.042 0.000 1.071 136 L CA 1.856 56.668 54.840 -0.047 0.000 0.749 136 L CB -0.503 41.524 42.059 -0.054 0.000 0.890 136 L HN 0.330 nan 8.230 nan 0.000 0.431 137 C N -0.247 119.009 119.300 -0.075 0.000 2.754 137 C HA 0.180 4.640 4.460 0.001 0.000 0.276 137 C C 1.006 175.962 174.990 -0.056 0.000 1.264 137 C CA -0.994 57.980 59.018 -0.074 0.000 1.700 137 C CB -1.604 26.070 27.740 -0.109 0.000 1.885 137 C HN 0.441 nan 8.230 nan 0.000 0.607 138 E N 1.041 121.212 120.200 -0.048 0.000 2.442 138 E HA 0.259 4.610 4.350 0.001 0.000 0.262 138 E C 1.324 177.906 176.600 -0.029 0.000 1.004 138 E CA 1.079 57.455 56.400 -0.039 0.000 0.928 138 E CB 0.268 29.947 29.700 -0.035 0.000 0.937 138 E HN 0.588 nan 8.360 nan 0.000 0.446 139 G N 3.879 112.662 108.800 -0.027 0.000 2.166 139 G HA2 -0.243 3.717 3.960 0.001 0.000 0.260 139 G HA3 -0.243 3.717 3.960 0.001 0.000 0.260 139 G C 0.235 175.122 174.900 -0.021 0.000 0.986 139 G CA 0.721 45.809 45.100 -0.021 0.000 0.683 139 G HN 0.369 nan 8.290 nan 0.000 0.527 140 M N 0.642 120.225 119.600 -0.029 0.000 2.444 140 M HA 0.357 4.838 4.480 0.001 0.000 0.319 140 M C 0.827 177.107 176.300 -0.033 0.000 1.183 140 M CA -1.334 53.948 55.300 -0.030 0.000 1.032 140 M CB 0.663 33.239 32.600 -0.040 0.000 1.569 140 M HN 0.434 nan 8.290 nan 0.000 0.468 141 N N 0.939 119.621 118.700 -0.030 0.000 2.326 141 N HA 0.042 4.782 4.740 0.001 0.000 0.239 141 N C 0.519 176.007 175.510 -0.035 0.000 1.301 141 N CA -0.190 52.843 53.050 -0.028 0.000 0.909 141 N CB 0.569 39.043 38.487 -0.022 0.000 1.156 141 N HN 0.530 nan 8.380 nan 0.000 0.462 142 R N 0.386 120.868 120.500 -0.030 0.000 2.081 142 R HA -0.092 4.248 4.340 0.001 0.000 0.235 142 R C 1.988 178.266 176.300 -0.037 0.000 1.131 142 R CA 1.853 57.934 56.100 -0.032 0.000 0.960 142 R CB -1.137 29.148 30.300 -0.024 0.000 0.856 142 R HN 0.731 nan 8.270 nan 0.000 0.436 143 S N -0.778 114.903 115.700 -0.032 0.000 2.365 143 S HA -0.121 4.350 4.470 0.001 0.000 0.225 143 S C 1.900 176.470 174.600 -0.051 0.000 1.039 143 S CA 1.637 59.817 58.200 -0.034 0.000 1.033 143 S CB -0.430 62.755 63.200 -0.026 0.000 0.887 143 S HN 0.198 nan 8.310 nan 0.000 0.447 144 V N 2.411 122.290 119.914 -0.059 0.000 2.261 144 V HA -0.153 3.968 4.120 0.001 0.000 0.246 144 V C 2.773 178.786 176.094 -0.134 0.000 1.047 144 V CA 1.880 64.126 62.300 -0.091 0.000 1.015 144 V CB -0.662 31.116 31.823 -0.075 0.000 0.642 144 V HN 0.420 nan 8.190 nan 0.000 0.446 145 K N 0.156 120.492 120.400 -0.107 0.000 2.032 145 K HA -0.254 4.067 4.320 0.001 0.000 0.218 145 K C 2.063 178.601 176.600 -0.102 0.000 1.054 145 K CA 2.075 58.295 56.287 -0.112 0.000 0.941 145 K CB -0.690 31.764 32.500 -0.078 0.000 0.720 145 K HN 0.447 nan 8.250 nan 0.000 0.449 146 N N 1.206 119.864 118.700 -0.070 0.000 2.069 146 N HA -0.152 4.589 4.740 0.001 0.000 0.191 146 N C 1.463 176.941 175.510 -0.054 0.000 1.031 146 N CA 1.328 54.352 53.050 -0.044 0.000 0.852 146 N CB -0.379 38.092 38.487 -0.027 0.000 1.018 146 N HN 0.239 nan 8.380 nan 0.000 0.423 147 D N -0.069 120.282 120.400 -0.082 0.000 2.103 147 D HA -0.044 4.597 4.640 0.001 0.000 0.199 147 D C 1.763 177.966 176.300 -0.163 0.000 0.978 147 D CA 1.035 54.982 54.000 -0.089 0.000 0.829 147 D CB -0.490 40.262 40.800 -0.080 0.000 0.981 147 D HN 0.224 nan 8.370 nan 0.000 0.464 148 T N 0.409 114.782 114.554 -0.302 0.000 2.708 148 T HA -0.112 4.239 4.350 0.001 0.000 0.266 148 T C 2.017 176.563 174.700 -0.257 0.000 1.037 148 T CA 1.773 63.533 62.100 -0.567 0.000 1.146 148 T CB -0.549 67.910 68.868 -0.680 0.000 0.865 148 T HN 0.139 nan 8.240 nan 0.000 0.435 149 T N 2.111 116.588 114.554 -0.129 0.000 2.746 149 T HA -0.120 4.231 4.350 0.001 0.000 0.267 149 T C 2.467 177.264 174.700 0.162 0.000 1.039 149 T CA 1.588 63.705 62.100 0.030 0.000 1.142 149 T CB -0.443 68.442 68.868 0.029 0.000 0.866 149 T HN 0.598 nan 8.240 nan 0.000 0.444 150 S N 1.823 117.567 115.700 0.074 0.000 2.406 150 S HA -0.099 4.372 4.470 0.001 0.000 0.228 150 S C 2.012 176.666 174.600 0.089 0.000 1.020 150 S CA 0.922 59.174 58.200 0.086 0.000 0.965 150 S CB -0.527 62.702 63.200 0.047 0.000 0.798 150 S HN 0.323 nan 8.310 nan 0.000 0.488 151 N N 1.981 120.725 118.700 0.073 0.000 2.043 151 N HA -0.095 4.646 4.740 0.001 0.000 0.193 151 N C 1.638 177.260 175.510 0.187 0.000 1.037 151 N CA 2.015 55.142 53.050 0.128 0.000 0.851 151 N CB -0.868 37.719 38.487 0.167 0.000 1.027 151 N HN 0.372 nan 8.380 nan 0.000 0.422 152 V N 1.025 121.077 119.914 0.230 0.000 2.307 152 V HA -0.108 4.012 4.120 0.001 0.000 0.245 152 V C 2.515 178.771 176.094 0.270 0.000 1.045 152 V CA 1.710 64.189 62.300 0.299 0.000 1.024 152 V CB -1.322 30.711 31.823 0.350 0.000 0.651 152 V HN 0.413 nan 8.190 nan 0.000 0.449 153 A N 0.736 123.712 122.820 0.259 0.000 1.903 153 A HA -0.312 4.008 4.320 0.001 0.000 0.219 153 A C 2.104 179.681 177.584 -0.012 0.000 1.191 153 A CA 2.426 54.409 52.037 -0.090 0.000 0.638 153 A CB -0.825 18.085 19.000 -0.151 0.000 0.823 153 A HN 0.588 nan 8.150 nan 0.000 0.451 154 N N -0.551 118.188 118.700 0.064 0.000 2.166 154 N HA -0.130 4.611 4.740 0.001 0.000 0.186 154 N C 1.607 177.185 175.510 0.114 0.000 1.019 154 N CA 1.523 54.624 53.050 0.084 0.000 0.856 154 N CB -0.468 38.058 38.487 0.064 0.000 0.993 154 N HN 0.445 nan 8.380 nan 0.000 0.426 155 L N 1.368 122.660 121.223 0.116 0.000 2.027 155 L HA 0.051 4.391 4.340 0.001 0.000 0.206 155 L C 2.009 178.953 176.870 0.124 0.000 1.074 155 L CA 1.183 56.095 54.840 0.120 0.000 0.745 155 L CB -0.544 41.592 42.059 0.128 0.000 0.898 155 L HN 0.073 nan 8.230 nan 0.000 0.433 156 I N -1.088 119.551 120.570 0.116 0.000 2.226 156 I HA -0.301 3.870 4.170 0.001 0.000 0.245 156 I C 2.354 178.543 176.117 0.120 0.000 1.100 156 I CA 1.390 62.755 61.300 0.110 0.000 1.374 156 I CB -0.508 37.526 38.000 0.057 0.000 1.057 156 I HN 0.228 nan 8.210 nan 0.000 0.413 157 S N 0.440 116.195 115.700 0.092 0.000 2.368 157 S HA -0.188 4.283 4.470 0.001 0.000 0.225 157 S C 1.544 176.211 174.600 0.112 0.000 1.030 157 S CA 1.387 59.650 58.200 0.106 0.000 0.999 157 S CB -0.324 63.003 63.200 0.213 0.000 0.844 157 S HN 0.420 nan 8.310 nan 0.000 0.459 158 D N 1.563 122.080 120.400 0.194 0.000 2.087 158 D HA -0.158 4.483 4.640 0.001 0.000 0.192 158 D C 2.249 178.638 176.300 0.149 0.000 0.993 158 D CA 1.686 55.796 54.000 0.182 0.000 0.828 158 D CB -0.538 40.351 40.800 0.149 0.000 0.968 158 D HN 0.563 nan 8.370 nan 0.000 0.448 159 Q N 0.013 119.899 119.800 0.143 0.000 2.167 159 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 159 Q C 2.079 178.150 176.000 0.119 0.000 0.970 159 Q CA 1.028 56.905 55.803 0.124 0.000 0.855 159 Q CB -1.119 27.688 28.738 0.114 0.000 0.911 159 Q HN 0.394 nan 8.270 nan 0.000 0.438 160 F N 0.867 120.837 119.950 0.034 0.000 2.095 160 F HA -0.171 4.357 4.527 0.002 0.000 0.298 160 F C 1.905 177.707 175.800 0.004 0.000 1.104 160 F CA 1.615 59.629 58.000 0.022 0.000 1.232 160 F CB -0.471 38.537 39.000 0.014 0.000 0.987 160 F HN 0.153 nan 8.300 nan 0.000 0.475 161 F N 1.245 121.107 119.950 -0.147 0.000 2.134 161 F HA -0.152 4.375 4.527 0.001 0.000 0.299 161 F C 2.300 177.954 175.800 -0.243 0.000 1.097 161 F CA 2.128 59.950 58.000 -0.295 0.000 1.264 161 F CB -0.560 38.133 39.000 -0.511 0.000 1.001 161 F HN 0.056 nan 8.300 nan 0.000 0.479 162 E N 0.088 120.324 120.200 0.060 0.000 2.110 162 E HA -0.215 4.136 4.350 0.001 0.000 0.193 162 E C 2.009 178.571 176.600 -0.063 0.000 0.988 162 E CA 1.428 57.842 56.400 0.024 0.000 0.804 162 E CB -0.043 29.695 29.700 0.064 0.000 0.745 162 E HN 0.429 nan 8.360 nan 0.000 0.458 163 K N -0.213 120.106 120.400 -0.134 0.000 2.305 163 K HA 0.060 4.380 4.320 0.001 0.000 0.199 163 K C 1.144 177.590 176.600 -0.256 0.000 1.047 163 K CA 0.682 56.889 56.287 -0.133 0.000 0.976 163 K CB 0.334 32.771 32.500 -0.105 0.000 0.765 163 K HN 0.062 nan 8.250 nan 0.000 0.474 164 N N -0.930 117.485 118.700 -0.475 0.000 2.168 164 N HA 0.041 4.781 4.740 0.001 0.000 0.216 164 N C 0.871 176.129 175.510 -0.420 0.000 1.259 164 N CA 0.297 53.056 53.050 -0.485 0.000 0.902 164 N CB 1.510 39.515 38.487 -0.803 0.000 1.079 164 N HN -0.094 nan 8.380 nan 0.000 0.507 165 V N 0.153 119.719 119.914 -0.581 0.000 3.054 165 V HA 0.219 4.340 4.120 0.001 0.000 0.227 165 V C 0.062 175.786 176.094 -0.615 0.000 1.252 165 V CA 0.494 62.410 62.300 -0.641 0.000 1.279 165 V CB 0.896 32.134 31.823 -0.975 0.000 1.118 165 V HN 0.037 nan 8.190 nan 0.000 0.504 166 Q N -1.018 118.282 119.800 -0.833 0.000 2.295 166 Q HA 0.348 4.689 4.340 0.001 0.000 0.268 166 Q C -1.980 173.945 176.000 -0.126 0.000 1.010 166 Q CA -0.664 54.913 55.803 -0.376 0.000 0.856 166 Q CB 2.263 30.854 28.738 -0.244 0.000 1.349 166 Q HN 0.409 nan 8.270 nan 0.000 0.412 167 Y N 5.037 125.276 120.300 -0.101 0.000 2.680 167 Y HA 0.393 4.944 4.550 0.001 0.000 0.356 167 Y C -1.019 174.924 175.900 0.071 0.000 1.122 167 Y CA 0.464 58.556 58.100 -0.013 0.000 1.509 167 Y CB 0.075 38.526 38.460 -0.014 0.000 1.245 167 Y HN 0.476 nan 8.280 nan 0.000 0.513 168 I N 4.966 125.478 120.570 -0.097 0.000 2.644 168 I HA 0.114 4.284 4.170 0.001 0.000 0.291 168 I C -1.036 175.008 176.117 -0.122 0.000 1.180 168 I CA -0.961 60.322 61.300 -0.028 0.000 1.040 168 I CB 1.825 39.880 38.000 0.090 0.000 1.255 168 I HN 0.320 nan 8.210 nan 0.000 0.422 169 D N 7.104 127.430 120.400 -0.124 0.000 2.402 169 D HA 0.170 4.810 4.640 0.001 0.000 0.235 169 D C 0.880 177.147 176.300 -0.056 0.000 1.226 169 D CA 0.129 54.060 54.000 -0.114 0.000 0.918 169 D CB 0.899 41.643 40.800 -0.094 0.000 1.043 169 D HN 0.463 nan 8.370 nan 0.000 0.506 170 L N 3.342 124.534 121.223 -0.052 0.000 2.275 170 L HA -0.082 4.259 4.340 0.001 0.000 0.215 170 L C 2.463 179.294 176.870 -0.065 0.000 1.119 170 L CA 0.659 55.453 54.840 -0.076 0.000 0.790 170 L CB -0.124 41.913 42.059 -0.037 0.000 0.919 170 L HN 0.324 nan 8.230 nan 0.000 0.443 171 K N 0.664 121.045 120.400 -0.032 0.000 2.057 171 K HA -0.178 4.142 4.320 0.001 0.000 0.206 171 K C 2.072 178.652 176.600 -0.032 0.000 1.050 171 K CA 1.330 57.604 56.287 -0.021 0.000 0.935 171 K CB 0.146 32.646 32.500 -0.000 0.000 0.715 171 K HN 0.180 nan 8.250 nan 0.000 0.439 172 K N 0.391 120.774 120.400 -0.028 0.000 2.103 172 K HA -0.111 4.210 4.320 0.001 0.000 0.204 172 K C 2.000 178.565 176.600 -0.058 0.000 1.052 172 K CA 0.722 56.996 56.287 -0.022 0.000 0.945 172 K CB -0.099 32.405 32.500 0.005 0.000 0.722 172 K HN 0.046 nan 8.250 nan 0.000 0.443 173 L N 1.719 122.891 121.223 -0.085 0.000 2.012 173 L HA -0.183 4.158 4.340 0.001 0.000 0.210 173 L C 2.047 178.785 176.870 -0.221 0.000 1.073 173 L CA 1.728 56.450 54.840 -0.197 0.000 0.748 173 L CB -0.292 41.583 42.059 -0.307 0.000 0.891 173 L HN 0.023 nan 8.230 nan 0.000 0.431 174 R N -0.782 119.628 120.500 -0.151 0.000 2.073 174 R HA -0.088 4.253 4.340 0.001 0.000 0.234 174 R C 2.086 178.339 176.300 -0.078 0.000 1.134 174 R CA 1.222 57.253 56.100 -0.116 0.000 0.952 174 R CB -0.968 29.287 30.300 -0.076 0.000 0.850 174 R HN 0.572 nan 8.270 nan 0.000 0.433 175 G N 0.102 108.868 108.800 -0.056 0.000 2.679 175 G HA2 -0.164 3.797 3.960 0.001 0.000 0.212 175 G HA3 -0.164 3.797 3.960 0.001 0.000 0.212 175 G C 1.024 175.911 174.900 -0.021 0.000 1.137 175 G CA 0.340 45.426 45.100 -0.023 0.000 0.787 175 G HN 0.225 nan 8.290 nan 0.000 0.534 176 N N -0.515 118.140 118.700 -0.075 0.000 2.227 176 N HA 0.153 4.894 4.740 0.001 0.000 0.196 176 N C 1.994 177.431 175.510 -0.121 0.000 1.142 176 N CA -0.224 52.780 53.050 -0.077 0.000 0.887 176 N CB 0.175 38.565 38.487 -0.161 0.000 1.022 176 N HN 0.076 nan 8.380 nan 0.000 0.500 177 M N 0.247 119.745 119.600 -0.170 0.000 2.175 177 M HA -0.020 4.461 4.480 0.001 0.000 0.264 177 M C 2.122 178.394 176.300 -0.046 0.000 1.063 177 M CA 0.804 56.005 55.300 -0.164 0.000 1.119 177 M CB -0.856 31.636 32.600 -0.181 0.000 1.377 177 M HN 0.033 nan 8.290 nan 0.000 0.415 178 S N 0.681 116.401 115.700 0.033 0.000 2.380 178 S HA -0.203 4.268 4.470 0.001 0.000 0.229 178 S C 1.353 175.984 174.600 0.052 0.000 1.043 178 S CA 2.011 60.289 58.200 0.130 0.000 1.038 178 S CB -0.143 63.195 63.200 0.230 0.000 0.872 178 S HN 0.400 nan 8.310 nan 0.000 0.456 179 D N -0.530 119.919 120.400 0.081 0.000 2.162 179 D HA 0.016 4.657 4.640 0.001 0.000 0.203 179 D C 1.526 177.896 176.300 0.117 0.000 0.967 179 D CA 0.822 54.877 54.000 0.093 0.000 0.840 179 D CB -0.460 40.411 40.800 0.119 0.000 0.972 179 D HN 0.449 nan 8.370 nan 0.000 0.482 180 Y N 0.673 120.915 120.300 -0.096 0.000 2.365 180 Y HA -0.102 4.448 4.550 0.001 0.000 0.287 180 Y C 2.031 177.825 175.900 -0.177 0.000 1.162 180 Y CA 0.284 58.317 58.100 -0.112 0.000 1.260 180 Y CB -0.521 37.881 38.460 -0.095 0.000 0.976 180 Y HN 0.065 nan 8.280 nan 0.000 0.548 181 I N -1.310 119.179 120.570 -0.135 0.000 2.490 181 I HA -0.200 3.971 4.170 0.001 0.000 0.234 181 I C 2.492 178.436 176.117 -0.289 0.000 1.066 181 I CA 1.325 62.412 61.300 -0.354 0.000 1.405 181 I CB -1.012 36.474 38.000 -0.856 0.000 1.191 181 I HN 0.080 nan 8.210 nan 0.000 0.433 182 T N -0.172 114.222 114.554 -0.268 0.000 2.680 182 T HA -0.256 4.095 4.350 0.001 0.000 0.268 182 T C 1.656 176.303 174.700 -0.088 0.000 1.033 182 T CA 1.977 64.013 62.100 -0.106 0.000 1.152 182 T CB -0.870 68.004 68.868 0.010 0.000 0.859 182 T HN 0.197 nan 8.240 nan 0.000 0.452 183 N N 1.532 120.183 118.700 -0.082 0.000 2.334 183 N HA 0.016 4.756 4.740 0.001 0.000 0.187 183 N C 1.666 177.115 175.510 -0.103 0.000 1.016 183 N CA 0.848 53.844 53.050 -0.089 0.000 0.879 183 N CB -0.495 37.929 38.487 -0.105 0.000 0.965 183 N HN 0.473 nan 8.380 nan 0.000 0.438 184 L N 0.270 121.427 121.223 -0.111 0.000 2.509 184 L HA 0.084 4.425 4.340 0.001 0.000 0.222 184 L C 0.435 177.255 176.870 -0.083 0.000 1.123 184 L CA 0.350 55.131 54.840 -0.099 0.000 0.856 184 L CB 0.108 42.107 42.059 -0.100 0.000 0.985 184 L HN 0.098 nan 8.230 nan 0.000 0.456 185 E N -0.797 119.350 120.200 -0.088 0.000 2.250 185 E HA 0.241 4.592 4.350 0.001 0.000 0.265 185 E C -0.534 176.011 176.600 -0.091 0.000 1.033 185 E CA -0.412 55.942 56.400 -0.076 0.000 0.888 185 E CB 1.692 31.352 29.700 -0.067 0.000 1.151 185 E HN -0.154 nan 8.360 nan 0.000 0.412 186 S N 1.026 116.672 115.700 -0.089 0.000 2.508 186 S HA 0.186 4.656 4.470 0.001 0.000 0.284 186 S C -1.380 173.085 174.600 -0.226 0.000 1.192 186 S CA -1.641 56.483 58.200 -0.128 0.000 1.070 186 S CB 0.627 63.788 63.200 -0.066 0.000 1.004 186 S HN 0.380 nan 8.310 nan 0.000 0.493 187 P HA -0.073 nan 4.420 nan 0.000 0.217 187 P C -0.242 176.580 177.300 -0.797 0.000 1.151 187 P CA 1.471 64.078 63.100 -0.822 0.000 0.849 187 P CB -0.046 30.735 31.700 -1.532 0.000 0.787 188 F N 0.000 119.956 119.950 0.010 0.000 2.286 188 F HA 0.000 4.528 4.527 0.001 0.000 0.279 188 F CA 0.000 58.006 58.000 0.010 0.000 1.383 188 F CB 0.000 39.005 39.000 0.008 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574