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 2f74_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.696 174.900 -0.340 0.000 0.946 1 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 2 P HA 0.434 nan 4.420 nan 0.000 0.284 2 P C -0.961 176.078 177.300 -0.435 0.000 1.253 2 P CA 0.252 63.173 63.100 -0.299 0.000 0.800 2 P CB 1.305 32.936 31.700 -0.114 0.000 0.961 3 H N -0.255 118.782 119.070 -0.055 0.000 2.864 3 H HA 0.688 5.243 4.556 -0.001 0.000 0.354 3 H C -0.051 175.245 175.328 -0.055 0.000 1.208 3 H CA -0.630 55.365 56.048 -0.088 0.000 1.191 3 H CB 2.195 31.835 29.762 -0.204 0.000 1.889 3 H HN 0.594 nan 8.280 nan 0.000 0.574 4 S N 0.341 116.106 115.700 0.109 0.000 2.578 4 S HA 0.503 4.972 4.470 -0.001 0.000 0.272 4 S C -1.231 173.423 174.600 0.091 0.000 1.145 4 S CA -0.951 57.306 58.200 0.094 0.000 0.835 4 S CB 2.319 65.581 63.200 0.102 0.000 1.104 4 S HN 0.626 nan 8.310 nan 0.000 0.458 5 M N 1.675 121.353 119.600 0.131 0.000 2.518 5 M HA 0.728 5.207 4.480 -0.001 0.000 0.300 5 M C -1.652 174.774 176.300 0.211 0.000 1.175 5 M CA -0.426 54.973 55.300 0.166 0.000 0.890 5 M CB 1.837 34.567 32.600 0.217 0.000 1.710 5 M HN 0.847 nan 8.290 nan 0.000 0.453 6 R N 2.512 123.109 120.500 0.162 0.000 2.668 6 R HA 0.443 4.783 4.340 -0.001 0.000 0.272 6 R C -2.240 174.090 176.300 0.051 0.000 1.019 6 R CA -0.601 55.614 56.100 0.192 0.000 0.894 6 R CB 1.956 32.275 30.300 0.032 0.000 1.228 6 R HN 0.736 nan 8.270 nan 0.000 0.460 7 Y N 1.486 121.991 120.300 0.343 0.000 2.338 7 Y HA 0.482 5.032 4.550 -0.001 0.000 0.333 7 Y C -0.433 175.760 175.900 0.489 0.000 0.968 7 Y CA -0.625 57.652 58.100 0.295 0.000 1.123 7 Y CB 1.592 40.183 38.460 0.218 0.000 1.165 7 Y HN 0.310 nan 8.280 nan 0.000 0.452 8 F N 2.740 122.849 119.950 0.264 0.000 2.375 8 F HA 0.430 4.957 4.527 -0.001 0.000 0.361 8 F C 0.058 175.921 175.800 0.105 0.000 1.117 8 F CA -1.588 56.532 58.000 0.201 0.000 1.037 8 F CB 1.314 40.491 39.000 0.295 0.000 1.192 8 F HN 0.453 nan 8.300 nan 0.000 0.452 9 E N 1.606 121.931 120.200 0.209 0.000 2.212 9 E HA 0.668 5.017 4.350 -0.001 0.000 0.268 9 E C -0.910 175.654 176.600 -0.061 0.000 0.902 9 E CA -0.693 55.715 56.400 0.014 0.000 0.779 9 E CB 2.310 32.072 29.700 0.103 0.000 1.172 9 E HN 0.423 nan 8.360 nan 0.000 0.409 10 T N 0.784 115.186 114.554 -0.253 0.000 2.912 10 T HA 0.718 5.067 4.350 -0.001 0.000 0.299 10 T C -1.283 173.284 174.700 -0.222 0.000 1.052 10 T CA -0.809 61.203 62.100 -0.148 0.000 0.996 10 T CB 1.684 70.503 68.868 -0.080 0.000 1.070 10 T HN 0.493 nan 8.240 nan 0.000 0.465 11 A N 1.844 124.645 122.820 -0.031 0.000 2.459 11 A HA 0.775 5.094 4.320 -0.001 0.000 0.296 11 A C -1.311 176.360 177.584 0.145 0.000 1.039 11 A CA -0.698 51.383 52.037 0.073 0.000 0.698 11 A CB 1.422 20.512 19.000 0.150 0.000 1.261 11 A HN 0.690 nan 8.150 nan 0.000 0.405 12 V N 2.311 122.294 119.914 0.114 0.000 2.483 12 V HA 0.593 4.713 4.120 -0.001 0.000 0.297 12 V C 0.462 176.617 176.094 0.101 0.000 1.027 12 V CA -0.384 61.975 62.300 0.099 0.000 0.855 12 V CB 1.652 33.502 31.823 0.046 0.000 0.995 12 V HN 1.118 nan 8.190 nan 0.000 0.424 13 S N 6.109 121.880 115.700 0.120 0.000 2.562 13 S HA 0.633 5.102 4.470 -0.001 0.000 0.275 13 S C -0.212 174.421 174.600 0.055 0.000 1.281 13 S CA -0.884 57.383 58.200 0.112 0.000 1.045 13 S CB 1.129 64.429 63.200 0.166 0.000 0.962 13 S HN 0.659 nan 8.310 nan 0.000 0.503 14 R N 1.692 122.218 120.500 0.044 0.000 2.668 14 R HA 0.541 4.880 4.340 -0.001 0.000 0.279 14 R C -2.950 173.357 176.300 0.013 0.000 0.976 14 R CA -2.366 53.742 56.100 0.014 0.000 0.978 14 R CB 0.546 30.855 30.300 0.015 0.000 1.133 14 R HN 0.476 nan 8.270 nan 0.000 0.484 15 P HA 0.183 nan 4.420 nan 0.000 0.287 15 P C 0.598 177.899 177.300 0.002 0.000 1.281 15 P CA 0.268 63.367 63.100 -0.001 0.000 0.781 15 P CB 1.251 32.940 31.700 -0.017 0.000 0.903 16 G N 3.765 112.569 108.800 0.008 0.000 4.794 16 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.275 16 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.275 16 G C -0.158 174.747 174.900 0.009 0.000 1.648 16 G CA -0.036 45.068 45.100 0.006 0.000 1.154 16 G HN 0.621 nan 8.290 nan 0.000 0.680 17 L N -0.024 121.204 121.223 0.009 0.000 2.583 17 L HA 0.517 4.856 4.340 -0.001 0.000 0.280 17 L C 0.999 177.881 176.870 0.020 0.000 1.261 17 L CA 0.143 54.991 54.840 0.012 0.000 1.164 17 L CB 0.120 42.185 42.059 0.010 0.000 1.402 17 L HN 0.134 nan 8.230 nan 0.000 0.443 18 E N 1.426 121.638 120.200 0.020 0.000 2.461 18 E HA -0.017 4.332 4.350 -0.001 0.000 0.196 18 E C 0.044 176.665 176.600 0.035 0.000 1.129 18 E CA 0.322 56.738 56.400 0.026 0.000 0.902 18 E CB -0.048 29.664 29.700 0.019 0.000 0.963 18 E HN 0.605 nan 8.360 nan 0.000 0.503 19 E N 1.396 121.619 120.200 0.037 0.000 2.152 19 E HA 0.200 4.550 4.350 -0.001 0.000 0.285 19 E C -2.280 174.358 176.600 0.063 0.000 1.043 19 E CA -2.623 53.808 56.400 0.052 0.000 0.839 19 E CB 0.650 30.379 29.700 0.048 0.000 1.069 19 E HN -0.013 nan 8.360 nan 0.000 0.399 20 P HA 0.058 nan 4.420 nan 0.000 0.268 20 P C 0.056 177.424 177.300 0.114 0.000 1.204 20 P CA -0.168 62.994 63.100 0.104 0.000 0.768 20 P CB 0.500 32.288 31.700 0.147 0.000 0.842 21 R N 2.944 123.499 120.500 0.092 0.000 2.502 21 R HA 0.038 4.378 4.340 -0.001 0.000 0.292 21 R C -0.917 175.467 176.300 0.138 0.000 0.998 21 R CA 0.253 56.407 56.100 0.090 0.000 1.056 21 R CB -0.280 30.044 30.300 0.040 0.000 0.939 21 R HN 0.483 nan 8.270 nan 0.000 0.411 22 Y N 5.695 126.012 120.300 0.029 0.000 2.376 22 Y HA 0.529 5.078 4.550 -0.001 0.000 0.340 22 Y C -1.180 174.741 175.900 0.035 0.000 0.965 22 Y CA -1.008 57.085 58.100 -0.013 0.000 1.078 22 Y CB 1.078 39.527 38.460 -0.019 0.000 1.193 22 Y HN 0.475 nan 8.280 nan 0.000 0.452 23 I N 5.146 125.294 120.570 -0.704 0.000 2.533 23 I HA 0.421 4.591 4.170 -0.001 0.000 0.290 23 I C -0.879 174.818 176.117 -0.700 0.000 1.056 23 I CA -0.727 60.263 61.300 -0.517 0.000 1.057 23 I CB 2.159 40.018 38.000 -0.235 0.000 1.240 23 I HN 0.591 nan 8.210 nan 0.000 0.423 24 S N 5.178 120.593 115.700 -0.475 0.000 2.538 24 S HA 0.839 5.309 4.470 -0.001 0.000 0.288 24 S C -1.226 173.344 174.600 -0.049 0.000 1.108 24 S CA -0.435 57.618 58.200 -0.245 0.000 0.971 24 S CB 1.677 64.776 63.200 -0.168 0.000 1.041 24 S HN 0.321 nan 8.310 nan 0.000 0.483 25 V N 3.036 122.954 119.914 0.007 0.000 2.638 25 V HA 0.753 4.873 4.120 -0.001 0.000 0.306 25 V C 0.576 176.449 176.094 -0.369 0.000 1.052 25 V CA -0.651 61.536 62.300 -0.188 0.000 0.885 25 V CB 1.782 33.416 31.823 -0.314 0.000 0.999 25 V HN 1.007 nan 8.190 nan 0.000 0.424 26 G N 2.606 111.020 108.800 -0.643 0.000 2.368 26 G HA2 0.638 4.597 3.960 -0.001 0.000 0.320 26 G HA3 0.638 4.597 3.960 -0.001 0.000 0.320 26 G C -1.440 172.995 174.900 -0.776 0.000 1.158 26 G CA -0.272 44.212 45.100 -1.027 0.000 0.912 26 G HN 0.490 nan 8.290 nan 0.000 0.456 27 Y N 1.022 121.239 120.300 -0.138 0.000 2.387 27 Y HA 0.546 5.095 4.550 -0.001 0.000 0.336 27 Y C 0.149 176.145 175.900 0.160 0.000 1.067 27 Y CA -0.874 57.276 58.100 0.085 0.000 1.114 27 Y CB 2.549 40.905 38.460 -0.172 0.000 1.208 27 Y HN 0.294 nan 8.280 nan 0.000 0.458 28 V N 3.023 123.093 119.914 0.260 0.000 2.487 28 V HA 0.217 4.336 4.120 -0.001 0.000 0.298 28 V C -0.803 175.361 176.094 0.117 0.000 1.028 28 V CA -1.119 61.198 62.300 0.028 0.000 0.860 28 V CB 1.448 33.108 31.823 -0.272 0.000 0.991 28 V HN 0.876 nan 8.190 nan 0.000 0.427 29 D N 4.635 125.091 120.400 0.095 0.000 2.697 29 D HA -0.193 4.447 4.640 -0.001 0.000 0.235 29 D C 0.810 177.186 176.300 0.126 0.000 1.167 29 D CA 1.045 55.109 54.000 0.107 0.000 0.656 29 D CB -0.825 40.049 40.800 0.123 0.000 1.025 29 D HN 0.831 nan 8.370 nan 0.000 0.419 30 N N -1.122 117.638 118.700 0.100 0.000 2.696 30 N HA -0.255 4.485 4.740 -0.001 0.000 0.249 30 N C -0.388 175.262 175.510 0.233 0.000 1.090 30 N CA 1.129 54.216 53.050 0.061 0.000 0.716 30 N CB -0.507 37.967 38.487 -0.022 0.000 1.020 30 N HN 0.570 nan 8.380 nan 0.000 0.548 31 K N 1.139 121.748 120.400 0.350 0.000 2.274 31 K HA 0.222 4.542 4.320 -0.001 0.000 0.262 31 K C 0.194 177.065 176.600 0.451 0.000 0.961 31 K CA -0.523 56.009 56.287 0.408 0.000 0.833 31 K CB 1.906 34.636 32.500 0.385 0.000 1.102 31 K HN 0.136 nan 8.250 nan 0.000 0.436 32 E N 2.481 122.895 120.200 0.357 0.000 2.558 32 E HA -0.113 4.237 4.350 -0.001 0.000 0.255 32 E C -0.168 176.488 176.600 0.092 0.000 0.968 32 E CA 0.349 56.756 56.400 0.013 0.000 0.939 32 E CB 0.247 29.925 29.700 -0.036 0.000 0.921 32 E HN 0.550 nan 8.360 nan 0.000 0.477 33 F N 3.732 123.549 119.950 -0.221 0.000 2.880 33 F HA 0.261 4.787 4.527 -0.001 0.000 0.346 33 F C -0.667 174.982 175.800 -0.252 0.000 1.054 33 F CA -0.159 57.651 58.000 -0.317 0.000 1.151 33 F CB 0.273 39.051 39.000 -0.371 0.000 1.066 33 F HN 0.167 nan 8.300 nan 0.000 0.566 34 V N -0.397 118.991 119.914 -0.877 0.000 3.188 34 V HA 0.801 4.921 4.120 -0.001 0.000 0.305 34 V C -1.155 174.834 176.094 -0.175 0.000 1.232 34 V CA -1.172 60.876 62.300 -0.419 0.000 1.043 34 V CB 1.958 33.527 31.823 -0.423 0.000 1.068 34 V HN 0.481 nan 8.190 nan 0.000 0.439 35 R N 1.293 121.868 120.500 0.125 0.000 2.629 35 R HA 0.701 5.040 4.340 -0.001 0.000 0.266 35 R C -2.633 173.670 176.300 0.005 0.000 1.051 35 R CA -0.495 55.626 56.100 0.036 0.000 0.895 35 R CB 2.207 32.456 30.300 -0.084 0.000 1.246 35 R HN 0.986 nan 8.270 nan 0.000 0.459 36 F N 3.256 122.985 119.950 -0.368 0.000 2.557 36 F HA 0.459 4.985 4.527 -0.001 0.000 0.316 36 F C -1.534 174.079 175.800 -0.311 0.000 1.141 36 F CA -0.600 57.117 58.000 -0.472 0.000 0.922 36 F CB 1.906 40.377 39.000 -0.882 0.000 1.194 36 F HN 0.449 nan 8.300 nan 0.000 0.443 37 D N 3.301 123.324 120.400 -0.628 0.000 2.542 37 D HA 0.167 4.806 4.640 -0.001 0.000 0.252 37 D C 0.622 176.648 176.300 -0.456 0.000 1.222 37 D CA 0.088 53.874 54.000 -0.356 0.000 0.895 37 D CB 2.135 42.790 40.800 -0.242 0.000 1.207 37 D HN 0.606 nan 8.370 nan 0.000 0.558 38 S N 2.614 118.246 115.700 -0.113 0.000 2.382 38 S HA -0.198 4.271 4.470 -0.001 0.000 0.228 38 S C 1.335 175.897 174.600 -0.064 0.000 1.027 38 S CA 1.108 59.309 58.200 0.002 0.000 0.991 38 S CB -0.083 63.281 63.200 0.274 0.000 0.823 38 S HN 0.445 nan 8.310 nan 0.000 0.469 39 D N 2.372 122.738 120.400 -0.056 0.000 2.263 39 D HA 0.229 4.868 4.640 -0.001 0.000 0.208 39 D C 1.123 177.371 176.300 -0.088 0.000 0.971 39 D CA 0.926 54.894 54.000 -0.054 0.000 0.867 39 D CB -0.298 40.474 40.800 -0.047 0.000 0.929 39 D HN 0.675 nan 8.370 nan 0.000 0.492 40 A N 0.132 122.866 122.820 -0.144 0.000 2.325 40 A HA 0.110 4.430 4.320 -0.001 0.000 0.260 40 A C 1.329 178.833 177.584 -0.132 0.000 1.133 40 A CA -0.093 51.851 52.037 -0.155 0.000 0.801 40 A CB 0.271 19.137 19.000 -0.223 0.000 1.092 40 A HN -0.018 nan 8.150 nan 0.000 0.504 41 E N -0.030 120.099 120.200 -0.119 0.000 2.011 41 E HA -0.011 4.339 4.350 -0.001 0.000 0.191 41 E C 0.568 177.123 176.600 -0.076 0.000 0.979 41 E CA 1.179 57.529 56.400 -0.084 0.000 0.822 41 E CB 0.068 29.724 29.700 -0.073 0.000 0.782 41 E HN 0.583 nan 8.360 nan 0.000 0.459 42 N N 1.027 119.678 118.700 -0.082 0.000 3.012 42 N HA 0.205 4.945 4.740 -0.001 0.000 0.270 42 N C -2.668 172.793 175.510 -0.081 0.000 1.469 42 N CA -1.365 51.650 53.050 -0.060 0.000 0.928 42 N CB 0.426 38.888 38.487 -0.042 0.000 1.219 42 N HN -0.049 nan 8.380 nan 0.000 0.492 43 P HA 0.304 nan 4.420 nan 0.000 0.271 43 P C -0.403 176.793 177.300 -0.174 0.000 1.233 43 P CA -0.109 62.820 63.100 -0.285 0.000 0.789 43 P CB 0.836 32.278 31.700 -0.431 0.000 0.951 44 R N 0.009 120.326 120.500 -0.306 0.000 2.728 44 R HA 0.203 4.543 4.340 -0.001 0.000 0.259 44 R C -1.312 175.054 176.300 0.110 0.000 1.057 44 R CA -0.661 55.459 56.100 0.034 0.000 0.908 44 R CB 0.507 30.796 30.300 -0.018 0.000 1.259 44 R HN 0.418 nan 8.270 nan 0.000 0.472 45 Y N 1.849 122.381 120.300 0.386 0.000 2.511 45 Y HA 0.094 4.644 4.550 -0.001 0.000 0.332 45 Y C 0.868 176.862 175.900 0.157 0.000 1.177 45 Y CA 0.932 59.247 58.100 0.360 0.000 1.422 45 Y CB 0.759 39.482 38.460 0.438 0.000 1.271 45 Y HN 0.286 nan 8.280 nan 0.000 0.550 46 E N 5.123 125.429 120.200 0.177 0.000 2.312 46 E HA 0.396 4.746 4.350 -0.001 0.000 0.267 46 E C -2.821 173.674 176.600 -0.176 0.000 0.894 46 E CA -2.540 53.710 56.400 -0.251 0.000 0.773 46 E CB 1.764 31.337 29.700 -0.212 0.000 1.241 46 E HN 0.274 nan 8.360 nan 0.000 0.432 47 P HA 0.244 nan 4.420 nan 0.000 0.280 47 P C -0.216 176.989 177.300 -0.157 0.000 1.244 47 P CA -0.368 62.667 63.100 -0.108 0.000 0.784 47 P CB 0.806 32.421 31.700 -0.141 0.000 0.913 48 R N 1.244 121.645 120.500 -0.164 0.000 2.549 48 R HA 0.531 4.871 4.340 -0.001 0.000 0.361 48 R C -0.163 176.037 176.300 -0.167 0.000 0.969 48 R CA -0.122 55.884 56.100 -0.157 0.000 1.158 48 R CB 1.116 31.324 30.300 -0.154 0.000 1.456 48 R HN 0.493 nan 8.270 nan 0.000 0.540 49 A N 0.976 123.627 122.820 -0.283 0.000 2.498 49 A HA 0.562 4.882 4.320 -0.001 0.000 0.298 49 A C -2.310 175.058 177.584 -0.359 0.000 1.075 49 A CA -1.266 50.585 52.037 -0.309 0.000 0.714 49 A CB 1.713 20.476 19.000 -0.396 0.000 1.299 49 A HN -0.186 nan 8.150 nan 0.000 0.407 50 P HA -0.120 nan 4.420 nan 0.000 0.220 50 P C 1.284 178.594 177.300 0.017 0.000 1.148 50 P CA 1.311 64.383 63.100 -0.046 0.000 0.803 50 P CB -0.056 31.668 31.700 0.039 0.000 0.782 51 W N -2.324 119.017 121.300 0.068 0.000 2.699 51 W HA 0.084 4.744 4.660 -0.001 0.000 0.249 51 W C 0.917 177.495 176.519 0.098 0.000 1.280 51 W CA 0.241 57.628 57.345 0.070 0.000 1.345 51 W CB -1.309 28.182 29.460 0.052 0.000 1.128 51 W HN -0.098 nan 8.180 nan 0.000 0.642 52 M N 1.479 121.008 119.600 -0.118 0.000 2.447 52 M HA -0.022 4.457 4.480 -0.001 0.000 0.264 52 M C 1.682 178.105 176.300 0.204 0.000 1.095 52 M CA 0.952 56.252 55.300 0.000 0.000 1.125 52 M CB -0.894 31.620 32.600 -0.144 0.000 1.389 52 M HN 0.107 nan 8.290 nan 0.000 0.459 53 E N 0.532 120.817 120.200 0.142 0.000 2.219 53 E HA -0.256 4.094 4.350 -0.001 0.000 0.198 53 E C 1.693 178.424 176.600 0.218 0.000 0.998 53 E CA 1.364 57.860 56.400 0.160 0.000 0.818 53 E CB -0.108 29.632 29.700 0.067 0.000 0.741 53 E HN 0.652 nan 8.360 nan 0.000 0.477 54 Q N 0.669 120.586 119.800 0.195 0.000 2.378 54 Q HA 0.007 4.346 4.340 -0.001 0.000 0.205 54 Q C 0.187 176.288 176.000 0.168 0.000 0.954 54 Q CA 0.518 56.420 55.803 0.165 0.000 0.901 54 Q CB 0.116 28.938 28.738 0.141 0.000 0.981 54 Q HN 0.046 nan 8.270 nan 0.000 0.483 55 E N 1.898 122.198 120.200 0.167 0.000 2.417 55 E HA 0.109 4.458 4.350 -0.001 0.000 0.261 55 E C 0.514 177.251 176.600 0.228 0.000 1.000 55 E CA 0.488 56.909 56.400 0.035 0.000 0.919 55 E CB 0.483 29.894 29.700 -0.482 0.000 0.955 55 E HN 0.351 nan 8.360 nan 0.000 0.455 56 G N 3.726 112.641 108.800 0.190 0.000 2.631 56 G HA2 0.087 4.047 3.960 -0.001 0.000 0.271 56 G HA3 0.087 4.047 3.960 -0.001 0.000 0.271 56 G C -1.528 173.591 174.900 0.364 0.000 1.302 56 G CA -0.770 44.476 45.100 0.244 0.000 1.002 56 G HN 0.328 nan 8.290 nan 0.000 0.519 57 P HA 0.028 nan 4.420 nan 0.000 0.220 57 P C 1.418 178.894 177.300 0.294 0.000 1.152 57 P CA 1.005 64.318 63.100 0.356 0.000 0.812 57 P CB 0.227 32.057 31.700 0.217 0.000 0.792 58 E N -1.259 119.067 120.200 0.212 0.000 2.110 58 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 58 E C 1.929 178.608 176.600 0.131 0.000 0.988 58 E CA 0.949 57.441 56.400 0.152 0.000 0.804 58 E CB -0.716 29.061 29.700 0.129 0.000 0.745 58 E HN 0.321 nan 8.360 nan 0.000 0.458 59 Y N 0.172 120.464 120.300 -0.012 0.000 2.145 59 Y HA -0.260 4.290 4.550 -0.001 0.000 0.286 59 Y C 1.689 177.431 175.900 -0.263 0.000 1.145 59 Y CA 1.715 59.698 58.100 -0.195 0.000 1.148 59 Y CB -0.375 37.886 38.460 -0.331 0.000 0.981 59 Y HN 0.031 nan 8.280 nan 0.000 0.507 60 W N 0.809 122.186 121.300 0.128 0.000 2.381 60 W HA -0.085 4.575 4.660 -0.000 0.000 0.301 60 W C 2.333 178.852 176.519 -0.000 0.000 1.205 60 W CA 1.469 58.837 57.345 0.039 0.000 1.285 60 W CB -0.443 29.105 29.460 0.148 0.000 1.133 60 W HN 0.069 nan 8.180 nan 0.000 0.521 61 E N 0.324 120.651 120.200 0.212 0.000 2.058 61 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 61 E C 2.065 178.683 176.600 0.031 0.000 0.997 61 E CA 1.533 58.008 56.400 0.125 0.000 0.801 61 E CB -0.259 29.503 29.700 0.104 0.000 0.746 61 E HN 0.272 nan 8.360 nan 0.000 0.450 62 R N 0.659 121.126 120.500 -0.056 0.000 2.081 62 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 62 R C 2.267 178.455 176.300 -0.187 0.000 1.131 62 R CA 1.177 57.205 56.100 -0.121 0.000 0.960 62 R CB -0.092 30.116 30.300 -0.154 0.000 0.856 62 R HN 0.125 nan 8.270 nan 0.000 0.436 63 E N -0.030 119.970 120.200 -0.333 0.000 2.106 63 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 63 E C 1.946 178.599 176.600 0.088 0.000 0.984 63 E CA 1.319 57.517 56.400 -0.336 0.000 0.806 63 E CB -0.131 29.110 29.700 -0.765 0.000 0.750 63 E HN 0.305 nan 8.360 nan 0.000 0.458 64 T N 1.690 116.351 114.554 0.177 0.000 2.867 64 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 64 T C 1.775 176.528 174.700 0.088 0.000 1.057 64 T CA 0.842 63.100 62.100 0.264 0.000 1.136 64 T CB 0.037 69.081 68.868 0.293 0.000 0.874 64 T HN 0.112 nan 8.240 nan 0.000 0.466 65 Q N 0.755 120.571 119.800 0.028 0.000 2.187 65 Q HA 0.057 4.396 4.340 -0.001 0.000 0.199 65 Q C 2.285 178.245 176.000 -0.067 0.000 0.957 65 Q CA 0.825 56.619 55.803 -0.014 0.000 0.857 65 Q CB -0.114 28.617 28.738 -0.012 0.000 0.929 65 Q HN 0.499 nan 8.270 nan 0.000 0.453 66 K N 0.689 121.041 120.400 -0.080 0.000 2.063 66 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 66 K C 2.113 178.617 176.600 -0.160 0.000 1.048 66 K CA 1.191 57.410 56.287 -0.113 0.000 0.928 66 K CB -0.124 32.295 32.500 -0.134 0.000 0.713 66 K HN 0.117 nan 8.250 nan 0.000 0.442 67 A N 1.934 124.631 122.820 -0.204 0.000 1.865 67 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 67 A C 1.889 179.141 177.584 -0.553 0.000 1.191 67 A CA 1.722 53.436 52.037 -0.539 0.000 0.623 67 A CB -0.376 17.859 19.000 -1.275 0.000 0.826 67 A HN 0.214 nan 8.150 nan 0.000 0.444 68 K N -0.672 119.524 120.400 -0.339 0.000 2.209 68 K HA -0.079 4.241 4.320 -0.001 0.000 0.204 68 K C 2.054 178.558 176.600 -0.161 0.000 1.048 68 K CA 0.862 57.037 56.287 -0.187 0.000 0.940 68 K CB -0.390 32.086 32.500 -0.040 0.000 0.729 68 K HN 0.493 nan 8.250 nan 0.000 0.451 69 G N 1.374 110.086 108.800 -0.146 0.000 2.433 69 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.216 69 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.216 69 G C 1.421 176.273 174.900 -0.081 0.000 1.186 69 G CA 0.395 45.441 45.100 -0.090 0.000 0.779 69 G HN 0.163 nan 8.290 nan 0.000 0.543 70 Q N 0.202 119.894 119.800 -0.180 0.000 2.135 70 Q HA -0.119 4.220 4.340 -0.001 0.000 0.204 70 Q C 2.341 178.242 176.000 -0.165 0.000 0.981 70 Q CA 1.509 57.237 55.803 -0.124 0.000 0.856 70 Q CB -0.430 28.168 28.738 -0.234 0.000 0.902 70 Q HN 0.770 nan 8.270 nan 0.000 0.425 71 E N 0.202 120.049 120.200 -0.589 0.000 2.085 71 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 71 E C 1.937 178.512 176.600 -0.042 0.000 0.994 71 E CA 1.040 57.143 56.400 -0.494 0.000 0.801 71 E CB 0.256 29.739 29.700 -0.363 0.000 0.743 71 E HN 0.203 nan 8.360 nan 0.000 0.453 72 Q N -0.295 119.505 119.800 -0.001 0.000 2.050 72 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 72 Q C 1.765 177.855 176.000 0.150 0.000 0.980 72 Q CA 1.568 57.409 55.803 0.063 0.000 0.840 72 Q CB -0.790 27.971 28.738 0.037 0.000 0.898 72 Q HN 0.536 nan 8.270 nan 0.000 0.424 73 W N -0.076 121.215 121.300 -0.014 0.000 2.364 73 W HA -0.201 4.458 4.660 -0.001 0.000 0.281 73 W C 1.374 177.851 176.519 -0.071 0.000 1.219 73 W CA 1.036 58.354 57.345 -0.046 0.000 1.220 73 W CB -0.109 29.315 29.460 -0.060 0.000 1.127 73 W HN 0.069 nan 8.180 nan 0.000 0.556 74 F N -0.549 119.594 119.950 0.320 0.000 2.317 74 F HA 0.113 4.639 4.527 -0.001 0.000 0.293 74 F C 2.668 178.518 175.800 0.083 0.000 1.085 74 F CA 1.358 59.523 58.000 0.275 0.000 1.390 74 F CB -0.906 38.283 39.000 0.316 0.000 1.077 74 F HN -0.336 nan 8.300 nan 0.000 0.517 75 R N 0.359 120.999 120.500 0.234 0.000 2.094 75 R HA -0.183 4.156 4.340 -0.001 0.000 0.239 75 R C 1.968 178.259 176.300 -0.014 0.000 1.137 75 R CA 2.159 58.317 56.100 0.097 0.000 0.943 75 R CB -0.633 29.705 30.300 0.064 0.000 0.850 75 R HN 0.163 nan 8.270 nan 0.000 0.433 76 V N -0.150 119.707 119.914 -0.094 0.000 2.407 76 V HA -0.143 3.977 4.120 -0.001 0.000 0.245 76 V C 2.273 178.178 176.094 -0.316 0.000 1.041 76 V CA 1.832 64.013 62.300 -0.199 0.000 1.040 76 V CB -0.057 31.620 31.823 -0.242 0.000 0.671 76 V HN 0.355 nan 8.190 nan 0.000 0.455 77 S N 0.229 115.656 115.700 -0.455 0.000 2.356 77 S HA -0.143 4.327 4.470 -0.001 0.000 0.223 77 S C 1.977 176.324 174.600 -0.421 0.000 1.032 77 S CA 1.143 58.986 58.200 -0.593 0.000 1.005 77 S CB -0.418 62.221 63.200 -0.935 0.000 0.867 77 S HN 0.296 nan 8.310 nan 0.000 0.449 78 L N 1.910 123.001 121.223 -0.221 0.000 2.030 78 L HA -0.211 4.128 4.340 -0.001 0.000 0.222 78 L C 2.409 179.161 176.870 -0.197 0.000 1.082 78 L CA 1.803 56.569 54.840 -0.123 0.000 0.785 78 L CB -1.262 40.833 42.059 0.060 0.000 0.895 78 L HN 0.296 nan 8.230 nan 0.000 0.439 79 R N -0.842 119.545 120.500 -0.188 0.000 2.096 79 R HA -0.195 4.144 4.340 -0.001 0.000 0.229 79 R C 1.931 178.029 176.300 -0.337 0.000 1.134 79 R CA 1.663 57.639 56.100 -0.206 0.000 0.917 79 R CB -0.395 29.802 30.300 -0.172 0.000 0.832 79 R HN 0.421 nan 8.270 nan 0.000 0.430 80 N N 0.640 119.080 118.700 -0.433 0.000 2.111 80 N HA -0.237 4.502 4.740 -0.001 0.000 0.197 80 N C 1.748 176.638 175.510 -1.032 0.000 1.011 80 N CA 1.516 54.148 53.050 -0.697 0.000 0.880 80 N CB -0.442 37.653 38.487 -0.654 0.000 1.031 80 N HN 0.207 nan 8.380 nan 0.000 0.444 81 L N -0.602 120.162 121.223 -0.764 0.000 2.007 81 L HA -0.095 4.245 4.340 -0.001 0.000 0.205 81 L C 2.064 178.727 176.870 -0.346 0.000 1.073 81 L CA 0.446 54.893 54.840 -0.655 0.000 0.744 81 L CB -0.622 40.906 42.059 -0.887 0.000 0.898 81 L HN 0.092 nan 8.230 nan 0.000 0.435 82 L N 0.541 121.587 121.223 -0.294 0.000 2.119 82 L HA -0.290 4.049 4.340 -0.001 0.000 0.226 82 L C 2.391 179.200 176.870 -0.102 0.000 1.093 82 L CA 2.369 57.111 54.840 -0.164 0.000 0.806 82 L CB -1.404 40.558 42.059 -0.162 0.000 0.902 82 L HN 0.340 nan 8.230 nan 0.000 0.444 83 G N -2.534 106.141 108.800 -0.208 0.000 2.433 83 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.216 83 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.216 83 G C 1.357 176.240 174.900 -0.029 0.000 1.186 83 G CA 0.887 45.901 45.100 -0.144 0.000 0.779 83 G HN 0.363 nan 8.290 nan 0.000 0.543 84 Y N 0.348 120.567 120.300 -0.136 0.000 2.040 84 Y HA -0.176 4.373 4.550 -0.001 0.000 0.275 84 Y C 2.634 178.379 175.900 -0.259 0.000 1.171 84 Y CA 0.811 58.769 58.100 -0.237 0.000 1.123 84 Y CB -1.442 36.811 38.460 -0.344 0.000 0.963 84 Y HN 0.304 nan 8.280 nan 0.000 0.493 85 Y N -0.455 119.911 120.300 0.110 0.000 2.571 85 Y HA -0.060 4.490 4.550 -0.001 0.000 0.294 85 Y C 0.950 176.875 175.900 0.041 0.000 1.141 85 Y CA 0.681 58.828 58.100 0.079 0.000 1.308 85 Y CB -0.798 37.724 38.460 0.105 0.000 1.002 85 Y HN 0.192 nan 8.280 nan 0.000 0.551 86 N N 1.337 120.116 118.700 0.131 0.000 2.681 86 N HA -0.210 4.530 4.740 -0.001 0.000 0.259 86 N C -1.116 174.443 175.510 0.083 0.000 1.066 86 N CA 0.479 53.575 53.050 0.076 0.000 0.717 86 N CB -0.630 37.891 38.487 0.058 0.000 0.885 86 N HN 0.476 nan 8.380 nan 0.000 0.547 87 Q N -0.713 119.127 119.800 0.068 0.000 2.306 87 Q HA 0.624 4.963 4.340 -0.001 0.000 0.269 87 Q C -0.312 175.731 176.000 0.072 0.000 1.053 87 Q CA -0.972 54.872 55.803 0.069 0.000 0.879 87 Q CB 1.233 29.992 28.738 0.035 0.000 1.344 87 Q HN 0.168 nan 8.270 nan 0.000 0.464 88 S N 0.263 116.035 115.700 0.119 0.000 2.545 88 S HA 0.284 4.754 4.470 -0.001 0.000 0.275 88 S C 0.415 175.100 174.600 0.141 0.000 1.299 88 S CA -0.301 57.961 58.200 0.104 0.000 1.048 88 S CB 1.097 64.346 63.200 0.081 0.000 0.938 88 S HN 0.705 nan 8.310 nan 0.000 0.496 89 A N 2.685 125.554 122.820 0.083 0.000 2.238 89 A HA 0.325 4.645 4.320 -0.001 0.000 0.208 89 A C 1.131 178.753 177.584 0.062 0.000 1.177 89 A CA 0.264 52.349 52.037 0.079 0.000 0.804 89 A CB -0.221 18.802 19.000 0.039 0.000 0.823 89 A HN 0.771 nan 8.150 nan 0.000 0.482 90 G N -0.212 108.617 108.800 0.048 0.000 2.504 90 G HA2 0.546 4.506 3.960 -0.001 0.000 0.326 90 G HA3 0.546 4.506 3.960 -0.001 0.000 0.326 90 G C -0.014 174.890 174.900 0.006 0.000 1.073 90 G CA 0.200 45.313 45.100 0.022 0.000 1.030 90 G HN 1.030 nan 8.290 nan 0.000 0.448 91 G N 0.348 109.118 108.800 -0.050 0.000 2.384 91 G HA2 0.433 4.392 3.960 -0.001 0.000 0.300 91 G HA3 0.433 4.392 3.960 -0.001 0.000 0.300 91 G C -0.787 173.852 174.900 -0.435 0.000 1.582 91 G CA -0.688 44.302 45.100 -0.183 0.000 0.875 91 G HN 0.619 nan 8.290 nan 0.000 0.628 92 S N 0.842 116.272 115.700 -0.450 0.000 2.541 92 S HA 0.799 5.269 4.470 -0.001 0.000 0.283 92 S C -0.599 173.655 174.600 -0.577 0.000 1.196 92 S CA -0.655 57.307 58.200 -0.397 0.000 1.062 92 S CB 0.881 63.975 63.200 -0.176 0.000 1.009 92 S HN 0.553 nan 8.310 nan 0.000 0.502 93 H N 0.708 119.775 119.070 -0.006 0.000 2.851 93 H HA 0.500 5.055 4.556 -0.001 0.000 0.372 93 H C -0.755 174.584 175.328 0.018 0.000 1.158 93 H CA -0.476 55.552 56.048 -0.033 0.000 1.159 93 H CB 1.900 31.703 29.762 0.069 0.000 1.757 93 H HN 0.445 nan 8.280 nan 0.000 0.546 94 T N 2.668 117.267 114.554 0.075 0.000 2.861 94 T HA 0.457 4.806 4.350 -0.001 0.000 0.287 94 T C -0.681 174.154 174.700 0.224 0.000 1.003 94 T CA -0.626 61.540 62.100 0.110 0.000 0.977 94 T CB 1.592 70.472 68.868 0.021 0.000 0.996 94 T HN 0.276 nan 8.240 nan 0.000 0.448 95 L N 3.079 124.505 121.223 0.337 0.000 2.436 95 L HA 0.640 4.979 4.340 -0.001 0.000 0.268 95 L C -1.117 176.040 176.870 0.478 0.000 0.974 95 L CA -0.220 54.904 54.840 0.474 0.000 0.826 95 L CB 2.093 44.491 42.059 0.565 0.000 1.291 95 L HN 0.636 nan 8.230 nan 0.000 0.406 96 Q N 2.686 122.745 119.800 0.432 0.000 2.458 96 Q HA 0.691 5.031 4.340 -0.001 0.000 0.282 96 Q C -1.637 174.570 176.000 0.346 0.000 1.106 96 Q CA -0.672 55.326 55.803 0.325 0.000 0.814 96 Q CB 2.535 31.352 28.738 0.132 0.000 1.425 96 Q HN 0.631 nan 8.270 nan 0.000 0.437 97 Q N 1.241 121.142 119.800 0.169 0.000 2.309 97 Q HA 0.564 4.903 4.340 -0.001 0.000 0.273 97 Q C -1.829 174.117 176.000 -0.090 0.000 1.040 97 Q CA -0.378 55.365 55.803 -0.099 0.000 0.834 97 Q CB 1.857 30.544 28.738 -0.085 0.000 1.345 97 Q HN 0.642 nan 8.270 nan 0.000 0.414 98 M N 2.191 121.699 119.600 -0.154 0.000 2.395 98 M HA 0.544 5.023 4.480 -0.001 0.000 0.307 98 M C -1.107 175.244 176.300 0.085 0.000 1.091 98 M CA -0.617 54.693 55.300 0.015 0.000 0.919 98 M CB 2.443 34.963 32.600 -0.135 0.000 1.662 98 M HN 0.767 nan 8.290 nan 0.000 0.440 99 S N 1.380 117.242 115.700 0.270 0.000 2.537 99 S HA 1.019 5.488 4.470 -0.001 0.000 0.270 99 S C -0.673 174.188 174.600 0.435 0.000 1.142 99 S CA -0.198 58.169 58.200 0.280 0.000 0.870 99 S CB 2.357 65.660 63.200 0.171 0.000 1.112 99 S HN 1.241 nan 8.310 nan 0.000 0.466 100 G N -0.117 108.956 108.800 0.455 0.000 2.362 100 G HA2 0.430 4.389 3.960 -0.001 0.000 0.288 100 G HA3 0.430 4.389 3.960 -0.001 0.000 0.288 100 G C -0.901 174.212 174.900 0.355 0.000 1.305 100 G CA -0.149 45.223 45.100 0.453 0.000 0.910 100 G HN 2.126 nan 8.290 nan 0.000 0.518 101 c N -0.749 118.008 118.600 0.262 0.000 2.626 101 c HA 0.848 5.417 4.570 -0.001 0.000 0.310 101 c C -1.125 173.059 174.090 0.157 0.000 1.191 101 c CA -1.340 55.082 56.329 0.155 0.000 1.517 101 c CB 1.484 44.028 42.510 0.058 0.000 2.102 101 c HN 0.675 nan 8.230 nan 0.000 0.479 102 D N 2.177 122.654 120.400 0.129 0.000 2.233 102 D HA 0.654 5.293 4.640 -0.001 0.000 0.240 102 D C -0.177 176.159 176.300 0.059 0.000 1.074 102 D CA 0.039 54.110 54.000 0.118 0.000 0.838 102 D CB 1.513 42.403 40.800 0.150 0.000 1.124 102 D HN 0.572 nan 8.370 nan 0.000 0.475 103 L N 0.902 122.154 121.223 0.047 0.000 2.352 103 L HA 0.697 5.037 4.340 -0.001 0.000 0.269 103 L C 1.220 178.117 176.870 0.044 0.000 1.034 103 L CA -0.870 53.991 54.840 0.035 0.000 0.806 103 L CB 1.516 43.563 42.059 -0.019 0.000 1.244 103 L HN 0.327 nan 8.230 nan 0.000 0.447 104 G N -0.840 108.001 108.800 0.067 0.000 2.552 104 G HA2 0.352 4.311 3.960 -0.001 0.000 0.318 104 G HA3 0.352 4.311 3.960 -0.001 0.000 0.318 104 G C 0.545 175.518 174.900 0.122 0.000 1.240 104 G CA -0.095 45.044 45.100 0.065 0.000 1.002 104 G HN 0.664 nan 8.290 nan 0.000 0.493 105 S N -0.823 114.940 115.700 0.104 0.000 2.607 105 S HA -0.052 4.417 4.470 -0.001 0.000 0.224 105 S C 1.146 175.901 174.600 0.259 0.000 0.969 105 S CA 1.042 59.346 58.200 0.174 0.000 0.927 105 S CB 0.027 63.264 63.200 0.062 0.000 0.772 105 S HN 0.644 nan 8.310 nan 0.000 0.533 106 D N -0.768 119.754 120.400 0.204 0.000 2.340 106 D HA -0.070 4.569 4.640 -0.001 0.000 0.220 106 D C -0.039 176.437 176.300 0.294 0.000 1.039 106 D CA -0.216 53.881 54.000 0.163 0.000 0.866 106 D CB -0.682 40.171 40.800 0.088 0.000 0.913 106 D HN 0.423 nan 8.370 nan 0.000 0.523 107 W N 0.609 121.922 121.300 0.021 0.000 2.829 107 W HA -0.221 4.439 4.660 -0.001 0.000 0.293 107 W C 0.330 176.910 176.519 0.102 0.000 1.133 107 W CA -0.149 57.214 57.345 0.031 0.000 0.572 107 W CB -2.359 27.025 29.460 -0.125 0.000 2.175 107 W HN 0.189 nan 8.180 nan 0.000 1.311 108 R N 1.038 121.672 120.500 0.224 0.000 2.532 108 R HA 0.587 4.926 4.340 -0.001 0.000 0.272 108 R C 0.003 176.362 176.300 0.098 0.000 1.032 108 R CA -0.857 55.331 56.100 0.146 0.000 1.089 108 R CB 0.690 31.051 30.300 0.102 0.000 1.098 108 R HN -0.014 nan 8.270 nan 0.000 0.526 109 L N 4.356 125.616 121.223 0.062 0.000 2.361 109 L HA 0.124 4.463 4.340 -0.001 0.000 0.278 109 L C -0.066 176.812 176.870 0.015 0.000 1.113 109 L CA 0.106 54.962 54.840 0.026 0.000 0.849 109 L CB 0.909 42.968 42.059 0.000 0.000 1.155 109 L HN 0.820 nan 8.230 nan 0.000 0.452 110 L N 4.486 125.715 121.223 0.010 0.000 2.145 110 L HA 0.337 4.677 4.340 -0.001 0.000 0.201 110 L C 0.885 177.733 176.870 -0.037 0.000 1.075 110 L CA 0.927 55.767 54.840 0.000 0.000 0.773 110 L CB -0.536 41.533 42.059 0.018 0.000 0.936 110 L HN 0.719 nan 8.230 nan 0.000 0.451 111 R N -1.878 118.578 120.500 -0.073 0.000 2.728 111 R HA 0.496 4.835 4.340 -0.001 0.000 0.259 111 R C -1.285 174.860 176.300 -0.260 0.000 1.057 111 R CA -0.123 55.866 56.100 -0.185 0.000 0.908 111 R CB 1.181 31.328 30.300 -0.256 0.000 1.259 111 R HN 0.130 nan 8.270 nan 0.000 0.472 112 G N 1.944 110.563 108.800 -0.301 0.000 2.482 112 G HA2 0.640 4.600 3.960 -0.001 0.000 0.317 112 G HA3 0.640 4.600 3.960 -0.001 0.000 0.317 112 G C -1.766 172.940 174.900 -0.323 0.000 1.241 112 G CA -0.307 44.666 45.100 -0.212 0.000 0.967 112 G HN 0.345 nan 8.290 nan 0.000 0.482 113 Y N 0.624 120.988 120.300 0.107 0.000 2.485 113 Y HA 0.720 5.270 4.550 -0.001 0.000 0.345 113 Y C -0.268 175.683 175.900 0.086 0.000 0.998 113 Y CA -1.316 56.841 58.100 0.094 0.000 1.059 113 Y CB 2.891 41.419 38.460 0.113 0.000 1.234 113 Y HN 0.397 nan 8.280 nan 0.000 0.461 114 L N 4.523 125.856 121.223 0.184 0.000 2.727 114 L HA 0.324 4.663 4.340 -0.001 0.000 0.255 114 L C -1.555 175.378 176.870 0.106 0.000 0.983 114 L CA -0.335 54.533 54.840 0.045 0.000 0.945 114 L CB 1.124 43.151 42.059 -0.053 0.000 1.242 114 L HN 1.000 nan 8.230 nan 0.000 0.449 115 Q N 2.664 122.463 119.800 -0.001 0.000 2.456 115 Q HA 0.779 5.119 4.340 -0.001 0.000 0.284 115 Q C -1.884 174.085 176.000 -0.051 0.000 1.061 115 Q CA -0.805 55.079 55.803 0.136 0.000 0.799 115 Q CB 2.776 31.614 28.738 0.167 0.000 1.445 115 Q HN 0.324 nan 8.270 nan 0.000 0.411 116 F N -0.130 119.978 119.950 0.263 0.000 2.603 116 F HA 0.861 5.388 4.527 -0.001 0.000 0.317 116 F C -0.622 175.335 175.800 0.263 0.000 1.066 116 F CA -0.697 57.470 58.000 0.278 0.000 0.941 116 F CB 2.692 41.902 39.000 0.349 0.000 1.291 116 F HN 0.817 nan 8.300 nan 0.000 0.472 117 A N 1.538 124.601 122.820 0.406 0.000 2.393 117 A HA 0.706 5.026 4.320 -0.001 0.000 0.306 117 A C -2.376 175.417 177.584 0.348 0.000 1.050 117 A CA -0.593 51.638 52.037 0.323 0.000 0.724 117 A CB 1.101 20.213 19.000 0.188 0.000 1.248 117 A HN 0.664 nan 8.150 nan 0.000 0.424 118 Y N 1.462 121.841 120.300 0.133 0.000 2.364 118 Y HA 0.450 5.000 4.550 -0.001 0.000 0.340 118 Y C 0.519 176.420 175.900 0.001 0.000 0.975 118 Y CA -0.764 57.343 58.100 0.012 0.000 1.089 118 Y CB 1.184 39.543 38.460 -0.167 0.000 1.192 118 Y HN 0.921 nan 8.280 nan 0.000 0.454 119 E N 3.584 123.531 120.200 -0.422 0.000 2.883 119 E HA -0.266 4.084 4.350 -0.001 0.000 0.271 119 E C 1.112 177.629 176.600 -0.139 0.000 1.049 119 E CA 1.344 57.518 56.400 -0.377 0.000 0.817 119 E CB -1.669 27.695 29.700 -0.559 0.000 1.407 119 E HN 1.336 nan 8.360 nan 0.000 0.434 120 G N -0.267 108.507 108.800 -0.043 0.000 2.179 120 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.260 120 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.260 120 G C 0.385 175.302 174.900 0.029 0.000 0.977 120 G CA 0.682 45.781 45.100 -0.002 0.000 0.641 120 G HN 0.344 nan 8.290 nan 0.000 0.533 121 R N 0.251 120.785 120.500 0.056 0.000 2.596 121 R HA 0.488 4.828 4.340 -0.001 0.000 0.267 121 R C -0.716 175.680 176.300 0.161 0.000 1.026 121 R CA -0.922 55.235 56.100 0.095 0.000 1.087 121 R CB 0.661 31.032 30.300 0.117 0.000 1.132 121 R HN 0.084 nan 8.270 nan 0.000 0.531 122 D N 0.828 121.322 120.400 0.157 0.000 2.390 122 D HA -0.019 4.620 4.640 -0.001 0.000 0.249 122 D C -0.168 176.295 176.300 0.271 0.000 1.144 122 D CA 0.501 54.619 54.000 0.196 0.000 0.880 122 D CB 0.866 41.750 40.800 0.140 0.000 1.182 122 D HN 0.459 nan 8.370 nan 0.000 0.451 123 Y N 3.494 123.912 120.300 0.196 0.000 2.453 123 Y HA 0.352 4.902 4.550 -0.001 0.000 0.273 123 Y C 0.252 176.237 175.900 0.142 0.000 1.130 123 Y CA 0.229 58.439 58.100 0.183 0.000 1.271 123 Y CB 0.590 39.176 38.460 0.209 0.000 1.253 123 Y HN 0.390 nan 8.280 nan 0.000 0.512 124 I N 0.752 121.479 120.570 0.263 0.000 2.722 124 I HA 0.667 4.836 4.170 -0.001 0.000 0.295 124 I C -1.755 174.633 176.117 0.452 0.000 1.161 124 I CA -1.037 60.382 61.300 0.198 0.000 1.032 124 I CB 2.018 39.999 38.000 -0.031 0.000 1.244 124 I HN 0.170 nan 8.210 nan 0.000 0.421 125 A N 6.505 129.595 122.820 0.450 0.000 2.422 125 A HA 0.628 4.948 4.320 -0.001 0.000 0.302 125 A C -1.512 176.364 177.584 0.487 0.000 1.041 125 A CA -0.548 51.764 52.037 0.458 0.000 0.708 125 A CB 1.532 20.697 19.000 0.274 0.000 1.257 125 A HN 0.648 nan 8.150 nan 0.000 0.414 126 L N 2.550 123.988 121.223 0.358 0.000 2.462 126 L HA 0.186 4.526 4.340 -0.001 0.000 0.272 126 L C 0.158 176.990 176.870 -0.064 0.000 1.166 126 L CA 0.281 55.030 54.840 -0.151 0.000 0.880 126 L CB -0.146 41.745 42.059 -0.280 0.000 1.142 126 L HN 0.732 nan 8.230 nan 0.000 0.473 127 N N 3.329 121.955 118.700 -0.123 0.000 2.347 127 N HA 0.068 4.807 4.740 -0.001 0.000 0.253 127 N C 0.761 176.228 175.510 -0.072 0.000 1.274 127 N CA -0.376 52.645 53.050 -0.048 0.000 0.941 127 N CB 0.384 38.847 38.487 -0.039 0.000 1.200 127 N HN 0.613 nan 8.380 nan 0.000 0.514 128 E N 0.056 120.229 120.200 -0.045 0.000 2.110 128 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 128 E C 0.699 177.257 176.600 -0.070 0.000 0.988 128 E CA 1.055 57.417 56.400 -0.063 0.000 0.804 128 E CB -0.000 29.675 29.700 -0.042 0.000 0.745 128 E HN 0.567 nan 8.360 nan 0.000 0.458 129 D N 0.634 120.998 120.400 -0.061 0.000 2.265 129 D HA -0.225 4.415 4.640 -0.001 0.000 0.208 129 D C 1.115 177.367 176.300 -0.081 0.000 0.977 129 D CA 0.720 54.684 54.000 -0.059 0.000 0.871 129 D CB -0.440 40.332 40.800 -0.047 0.000 0.925 129 D HN 0.307 nan 8.370 nan 0.000 0.485 130 L N -1.809 119.342 121.223 -0.120 0.000 4.232 130 L HA -0.284 4.055 4.340 -0.001 0.000 0.415 130 L C 0.858 177.637 176.870 -0.152 0.000 1.168 130 L CA 1.087 55.841 54.840 -0.144 0.000 0.966 130 L CB -1.895 40.119 42.059 -0.076 0.000 2.052 130 L HN 0.213 nan 8.230 nan 0.000 0.887 131 K N -1.104 119.198 120.400 -0.164 0.000 2.450 131 K HA 0.230 4.549 4.320 -0.001 0.000 0.206 131 K C 0.741 177.228 176.600 -0.188 0.000 1.148 131 K CA 0.844 57.056 56.287 -0.126 0.000 1.014 131 K CB 1.164 33.636 32.500 -0.047 0.000 0.966 131 K HN 0.492 nan 8.250 nan 0.000 0.566 132 T N -2.023 112.357 114.554 -0.291 0.000 2.865 132 T HA 0.572 4.921 4.350 -0.001 0.000 0.294 132 T C -1.419 173.061 174.700 -0.367 0.000 1.119 132 T CA -0.900 61.063 62.100 -0.227 0.000 1.007 132 T CB 1.265 70.117 68.868 -0.027 0.000 1.225 132 T HN 0.123 nan 8.240 nan 0.000 0.515 133 W N -0.099 121.274 121.300 0.121 0.000 2.781 133 W HA 0.622 5.282 4.660 -0.001 0.000 0.345 133 W C -0.442 176.120 176.519 0.071 0.000 1.085 133 W CA -0.721 56.701 57.345 0.128 0.000 1.198 133 W CB 2.274 31.828 29.460 0.158 0.000 1.423 133 W HN 0.629 nan 8.180 nan 0.000 0.532 134 T N 2.290 117.038 114.554 0.324 0.000 2.792 134 T HA 0.705 5.054 4.350 -0.001 0.000 0.280 134 T C -0.766 174.014 174.700 0.133 0.000 0.990 134 T CA -0.485 61.721 62.100 0.178 0.000 0.960 134 T CB 1.050 70.002 68.868 0.141 0.000 0.939 134 T HN 0.486 nan 8.240 nan 0.000 0.439 135 A N 1.947 124.789 122.820 0.037 0.000 2.357 135 A HA 0.810 5.130 4.320 -0.001 0.000 0.295 135 A C 0.813 178.344 177.584 -0.089 0.000 1.121 135 A CA -0.511 51.474 52.037 -0.086 0.000 0.742 135 A CB 0.942 19.847 19.000 -0.160 0.000 1.181 135 A HN 0.907 nan 8.150 nan 0.000 0.454 136 A N 1.981 124.744 122.820 -0.094 0.000 1.822 136 A HA 0.091 4.411 4.320 -0.001 0.000 0.214 136 A C 0.768 178.319 177.584 -0.055 0.000 1.245 136 A CA 0.979 52.994 52.037 -0.036 0.000 0.608 136 A CB -0.624 18.392 19.000 0.026 0.000 0.896 136 A HN 0.758 nan 8.150 nan 0.000 0.457 137 D N 0.218 120.584 120.400 -0.056 0.000 2.449 137 D HA 0.004 4.644 4.640 -0.001 0.000 0.236 137 D C 1.199 177.420 176.300 -0.131 0.000 1.149 137 D CA -0.014 53.966 54.000 -0.034 0.000 0.878 137 D CB 0.491 41.337 40.800 0.077 0.000 1.198 137 D HN 0.287 nan 8.370 nan 0.000 0.446 138 M N 2.277 121.812 119.600 -0.107 0.000 2.116 138 M HA -0.287 4.193 4.480 -0.001 0.000 0.255 138 M C 1.774 177.922 176.300 -0.253 0.000 1.075 138 M CA 1.944 57.153 55.300 -0.152 0.000 1.087 138 M CB -0.548 31.984 32.600 -0.114 0.000 1.340 138 M HN 0.505 nan 8.290 nan 0.000 0.402 139 A N -0.110 122.526 122.820 -0.307 0.000 1.858 139 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 139 A C 2.302 179.617 177.584 -0.448 0.000 1.190 139 A CA 2.353 54.126 52.037 -0.439 0.000 0.617 139 A CB -1.236 17.399 19.000 -0.608 0.000 0.827 139 A HN 0.671 nan 8.150 nan 0.000 0.443 140 A N -0.584 121.948 122.820 -0.480 0.000 2.125 140 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 140 A C 1.996 179.241 177.584 -0.564 0.000 1.156 140 A CA 1.325 52.861 52.037 -0.836 0.000 0.671 140 A CB -0.487 17.695 19.000 -1.364 0.000 0.794 140 A HN 0.676 nan 8.150 nan 0.000 0.459 141 Q N -0.412 119.146 119.800 -0.404 0.000 2.170 141 Q HA -0.117 4.222 4.340 -0.001 0.000 0.203 141 Q C 1.910 177.700 176.000 -0.350 0.000 0.976 141 Q CA 1.263 56.883 55.803 -0.306 0.000 0.858 141 Q CB -0.370 28.240 28.738 -0.214 0.000 0.907 141 Q HN 0.756 nan 8.270 nan 0.000 0.433 142 I N 0.778 121.075 120.570 -0.455 0.000 2.179 142 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 142 I C 2.276 178.100 176.117 -0.489 0.000 1.088 142 I CA 1.332 62.328 61.300 -0.506 0.000 1.357 142 I CB -0.332 37.175 38.000 -0.821 0.000 1.051 142 I HN 0.146 nan 8.210 nan 0.000 0.409 143 T N 0.184 114.390 114.554 -0.581 0.000 2.788 143 T HA -0.193 4.157 4.350 -0.001 0.000 0.268 143 T C 2.064 176.242 174.700 -0.869 0.000 1.044 143 T CA 1.080 62.730 62.100 -0.750 0.000 1.139 143 T CB -0.230 68.181 68.868 -0.762 0.000 0.867 143 T HN 0.251 nan 8.240 nan 0.000 0.454 144 R N 0.926 121.056 120.500 -0.617 0.000 2.083 144 R HA -0.050 4.290 4.340 -0.001 0.000 0.237 144 R C 2.406 178.566 176.300 -0.233 0.000 1.137 144 R CA 1.444 57.280 56.100 -0.440 0.000 0.951 144 R CB -0.082 30.083 30.300 -0.226 0.000 0.851 144 R HN 0.342 nan 8.270 nan 0.000 0.434 145 R N -0.062 120.323 120.500 -0.191 0.000 2.193 145 R HA -0.023 4.316 4.340 -0.001 0.000 0.213 145 R C 2.280 178.553 176.300 -0.045 0.000 1.055 145 R CA 0.612 56.664 56.100 -0.079 0.000 0.995 145 R CB -0.091 30.151 30.300 -0.096 0.000 0.893 145 R HN 0.179 nan 8.270 nan 0.000 0.459 146 K N 0.122 120.461 120.400 -0.103 0.000 2.097 146 K HA -0.148 4.172 4.320 -0.001 0.000 0.205 146 K C 1.239 177.969 176.600 0.218 0.000 1.050 146 K CA 1.126 57.417 56.287 0.007 0.000 0.938 146 K CB 0.095 32.559 32.500 -0.061 0.000 0.718 146 K HN 0.148 nan 8.250 nan 0.000 0.442 147 W N 1.629 122.844 121.300 -0.143 0.000 2.576 147 W HA 0.058 4.718 4.660 -0.001 0.000 0.270 147 W C 1.665 178.224 176.519 0.067 0.000 1.255 147 W CA 0.250 57.527 57.345 -0.112 0.000 1.314 147 W CB -0.221 28.966 29.460 -0.456 0.000 1.101 147 W HN 0.196 nan 8.180 nan 0.000 0.595 148 E N -0.082 120.287 120.200 0.282 0.000 2.072 148 E HA -0.195 4.155 4.350 -0.001 0.000 0.190 148 E C 1.933 178.649 176.600 0.193 0.000 0.982 148 E CA 1.100 57.670 56.400 0.284 0.000 0.803 148 E CB -0.285 29.544 29.700 0.215 0.000 0.755 148 E HN 0.372 nan 8.360 nan 0.000 0.453 149 Q N 0.519 120.403 119.800 0.141 0.000 2.050 149 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 149 Q C 2.350 178.408 176.000 0.097 0.000 0.980 149 Q CA 1.810 57.671 55.803 0.098 0.000 0.840 149 Q CB -0.098 28.680 28.738 0.066 0.000 0.898 149 Q HN 0.208 nan 8.270 nan 0.000 0.424 150 S N -0.977 114.790 115.700 0.111 0.000 2.561 150 S HA 0.115 4.585 4.470 -0.001 0.000 0.225 150 S C 1.344 175.987 174.600 0.072 0.000 0.977 150 S CA 0.407 58.650 58.200 0.071 0.000 0.926 150 S CB 0.248 63.477 63.200 0.049 0.000 0.769 150 S HN 0.528 nan 8.310 nan 0.000 0.533 151 G N 0.845 109.723 108.800 0.130 0.000 2.198 151 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.257 151 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.257 151 G C 0.874 175.862 174.900 0.148 0.000 1.042 151 G CA 0.219 45.408 45.100 0.148 0.000 0.791 151 G HN 1.086 nan 8.290 nan 0.000 0.502 152 A N 0.080 122.989 122.820 0.147 0.000 1.883 152 A HA 0.223 4.543 4.320 -0.001 0.000 0.217 152 A C 2.927 180.655 177.584 0.241 0.000 1.186 152 A CA 2.952 55.012 52.037 0.039 0.000 0.624 152 A CB -0.998 17.899 19.000 -0.171 0.000 0.822 152 A HN 1.992 nan 8.150 nan 0.000 0.444 153 A N -0.345 122.800 122.820 0.541 0.000 1.903 153 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 153 A C 1.897 179.578 177.584 0.162 0.000 1.191 153 A CA 2.135 54.382 52.037 0.349 0.000 0.638 153 A CB -0.721 18.338 19.000 0.098 0.000 0.823 153 A HN 0.655 nan 8.150 nan 0.000 0.451 154 E N -1.498 118.770 120.200 0.114 0.000 2.085 154 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 154 E C 1.925 178.492 176.600 -0.055 0.000 0.994 154 E CA 1.642 58.060 56.400 0.029 0.000 0.801 154 E CB -0.243 29.477 29.700 0.033 0.000 0.743 154 E HN 0.831 nan 8.360 nan 0.000 0.453 155 H N -1.304 117.708 119.070 -0.097 0.000 2.357 155 H HA -0.099 4.457 4.556 -0.001 0.000 0.301 155 H C 1.526 176.776 175.328 -0.129 0.000 1.082 155 H CA 1.539 57.487 56.048 -0.167 0.000 1.342 155 H CB -0.096 29.484 29.762 -0.304 0.000 1.389 155 H HN 0.191 nan 8.280 nan 0.000 0.511 156 Y N 0.995 121.390 120.300 0.158 0.000 2.128 156 Y HA -0.246 4.303 4.550 -0.001 0.000 0.284 156 Y C 2.567 178.549 175.900 0.137 0.000 1.154 156 Y CA 1.508 59.692 58.100 0.140 0.000 1.149 156 Y CB -0.489 38.056 38.460 0.141 0.000 0.976 156 Y HN 0.123 nan 8.280 nan 0.000 0.505 157 K N 0.162 120.678 120.400 0.193 0.000 2.113 157 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 157 K C 2.238 178.878 176.600 0.067 0.000 1.047 157 K CA 1.313 57.655 56.287 0.093 0.000 0.928 157 K CB -0.297 32.219 32.500 0.027 0.000 0.716 157 K HN 0.271 nan 8.250 nan 0.000 0.446 158 A N 0.413 123.257 122.820 0.040 0.000 1.855 158 A HA -0.197 4.123 4.320 -0.001 0.000 0.215 158 A C 2.064 179.689 177.584 0.070 0.000 1.191 158 A CA 1.498 53.536 52.037 0.002 0.000 0.613 158 A CB -1.079 17.871 19.000 -0.083 0.000 0.829 158 A HN 0.585 nan 8.150 nan 0.000 0.442 159 Y N 0.706 121.022 120.300 0.028 0.000 2.151 159 Y HA -0.239 4.310 4.550 -0.001 0.000 0.284 159 Y C 1.894 177.838 175.900 0.073 0.000 1.166 159 Y CA 2.149 60.286 58.100 0.063 0.000 1.163 159 Y CB -0.286 38.236 38.460 0.103 0.000 0.974 159 Y HN 0.227 nan 8.280 nan 0.000 0.511 160 L N -0.396 120.882 121.223 0.092 0.000 2.095 160 L HA -0.118 4.221 4.340 -0.001 0.000 0.204 160 L C 2.239 179.064 176.870 -0.075 0.000 1.080 160 L CA 1.541 56.389 54.840 0.014 0.000 0.759 160 L CB -0.459 41.680 42.059 0.133 0.000 0.914 160 L HN 0.156 nan 8.230 nan 0.000 0.439 161 E N -0.354 119.817 120.200 -0.048 0.000 2.371 161 E HA -0.036 4.314 4.350 -0.001 0.000 0.194 161 E C 1.760 178.307 176.600 -0.089 0.000 1.012 161 E CA 0.635 57.000 56.400 -0.058 0.000 0.860 161 E CB 0.172 29.851 29.700 -0.036 0.000 0.811 161 E HN 0.527 nan 8.360 nan 0.000 0.502 162 G N 0.418 109.153 108.800 -0.107 0.000 2.534 162 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.220 162 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.220 162 G C 1.181 176.003 174.900 -0.130 0.000 1.699 162 G CA -0.167 44.871 45.100 -0.103 0.000 0.769 162 G HN 0.007 nan 8.290 nan 0.000 0.632 163 E N -0.420 119.708 120.200 -0.122 0.000 2.028 163 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 163 E C 2.511 179.031 176.600 -0.133 0.000 0.988 163 E CA 1.049 57.431 56.400 -0.030 0.000 0.799 163 E CB -0.237 29.460 29.700 -0.006 0.000 0.755 163 E HN 0.334 nan 8.360 nan 0.000 0.447 164 c N 0.298 118.573 118.600 -0.541 0.000 2.385 164 c HA -0.173 4.396 4.570 -0.001 0.000 0.275 164 c C 2.659 176.667 174.090 -0.137 0.000 1.207 164 c CA 1.111 57.216 56.329 -0.374 0.000 1.760 164 c CB -0.872 41.381 42.510 -0.428 0.000 2.051 164 c HN 0.244 nan 8.230 nan 0.000 0.467 165 V N 0.380 120.178 119.914 -0.194 0.000 2.244 165 V HA -0.183 3.936 4.120 -0.001 0.000 0.244 165 V C 2.361 178.198 176.094 -0.428 0.000 1.042 165 V CA 2.412 64.562 62.300 -0.250 0.000 1.006 165 V CB -0.880 30.789 31.823 -0.258 0.000 0.641 165 V HN 0.570 nan 8.190 nan 0.000 0.446 166 E N -1.156 118.799 120.200 -0.409 0.000 2.160 166 E HA -0.267 4.082 4.350 -0.001 0.000 0.195 166 E C 1.978 178.317 176.600 -0.436 0.000 0.991 166 E CA 1.892 58.005 56.400 -0.478 0.000 0.810 166 E CB -0.190 29.296 29.700 -0.357 0.000 0.742 166 E HN 0.728 nan 8.360 nan 0.000 0.466 167 W N -0.057 121.045 121.300 -0.330 0.000 2.539 167 W HA 0.050 4.709 4.660 -0.001 0.000 0.281 167 W C 1.952 178.074 176.519 -0.660 0.000 1.220 167 W CA -0.296 56.747 57.345 -0.503 0.000 1.332 167 W CB -0.364 28.841 29.460 -0.425 0.000 1.095 167 W HN 0.062 nan 8.180 nan 0.000 0.571 168 L N 0.478 121.651 121.223 -0.084 0.000 2.010 168 L HA -0.320 4.020 4.340 -0.001 0.000 0.219 168 L C 2.286 179.036 176.870 -0.200 0.000 1.077 168 L CA 2.227 57.024 54.840 -0.072 0.000 0.773 168 L CB -1.441 40.582 42.059 -0.061 0.000 0.892 168 L HN 0.182 nan 8.230 nan 0.000 0.436 169 H N -1.244 117.604 119.070 -0.370 0.000 2.289 169 H HA -0.185 4.370 4.556 -0.001 0.000 0.296 169 H C 2.397 177.565 175.328 -0.266 0.000 1.091 169 H CA 1.340 57.169 56.048 -0.365 0.000 1.274 169 H CB -0.007 29.668 29.762 -0.145 0.000 1.364 169 H HN 0.314 nan 8.280 nan 0.000 0.490 170 R N 0.248 120.616 120.500 -0.221 0.000 2.096 170 R HA -0.185 4.155 4.340 -0.001 0.000 0.240 170 R C 2.197 178.436 176.300 -0.101 0.000 1.139 170 R CA 1.640 57.594 56.100 -0.243 0.000 0.952 170 R CB -0.419 29.603 30.300 -0.463 0.000 0.854 170 R HN 0.402 nan 8.270 nan 0.000 0.436 171 Y N 0.700 120.955 120.300 -0.074 0.000 2.242 171 Y HA -0.096 4.454 4.550 -0.001 0.000 0.291 171 Y C 2.275 177.937 175.900 -0.397 0.000 1.137 171 Y CA 0.632 58.640 58.100 -0.152 0.000 1.181 171 Y CB -0.637 37.737 38.460 -0.143 0.000 0.989 171 Y HN 0.004 nan 8.280 nan 0.000 0.527 172 L N -0.666 120.416 121.223 -0.235 0.000 2.093 172 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 172 L C 2.358 179.118 176.870 -0.183 0.000 1.085 172 L CA 1.108 55.747 54.840 -0.335 0.000 0.755 172 L CB -0.437 41.306 42.059 -0.526 0.000 0.904 172 L HN -0.034 nan 8.230 nan 0.000 0.435 173 K N 0.415 120.773 120.400 -0.070 0.000 2.074 173 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 173 K C 1.881 178.440 176.600 -0.068 0.000 1.048 173 K CA 1.472 57.743 56.287 -0.026 0.000 0.926 173 K CB -0.300 32.199 32.500 -0.002 0.000 0.713 173 K HN 0.284 nan 8.250 nan 0.000 0.444 174 N N -0.713 117.933 118.700 -0.089 0.000 2.171 174 N HA -0.046 4.693 4.740 -0.001 0.000 0.184 174 N C 1.098 176.477 175.510 -0.219 0.000 1.021 174 N CA 1.414 54.433 53.050 -0.051 0.000 0.854 174 N CB -0.371 38.203 38.487 0.145 0.000 0.994 174 N HN 0.223 nan 8.380 nan 0.000 0.426 175 G N 0.840 109.279 108.800 -0.601 0.000 3.741 175 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.263 175 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.263 175 G C 0.496 175.151 174.900 -0.408 0.000 1.175 175 G CA -0.347 44.237 45.100 -0.860 0.000 1.642 175 G HN 0.110 nan 8.290 nan 0.000 0.644 176 N N 0.638 119.213 118.700 -0.208 0.000 2.421 176 N HA 0.183 4.923 4.740 -0.001 0.000 0.201 176 N C 1.463 176.943 175.510 -0.050 0.000 1.198 176 N CA 0.486 53.479 53.050 -0.094 0.000 0.838 176 N CB 0.524 38.981 38.487 -0.050 0.000 1.011 176 N HN 0.392 nan 8.380 nan 0.000 0.463 177 A N -1.296 121.486 122.820 -0.063 0.000 2.068 177 A HA 0.140 4.459 4.320 -0.001 0.000 0.206 177 A C 2.000 179.604 177.584 0.033 0.000 1.822 177 A CA 0.601 52.642 52.037 0.006 0.000 0.899 177 A CB -0.395 18.634 19.000 0.048 0.000 1.251 177 A HN 0.262 nan 8.150 nan 0.000 0.599 178 T N 1.407 115.987 114.554 0.043 0.000 2.809 178 T HA 0.016 4.365 4.350 -0.001 0.000 0.260 178 T C 1.899 176.668 174.700 0.115 0.000 1.039 178 T CA 1.396 63.562 62.100 0.110 0.000 1.141 178 T CB -0.479 68.534 68.868 0.242 0.000 0.869 178 T HN 0.278 nan 8.240 nan 0.000 0.437 179 L N 0.875 122.130 121.223 0.054 0.000 2.042 179 L HA -0.084 4.256 4.340 -0.001 0.000 0.210 179 L C 2.496 179.440 176.870 0.123 0.000 1.076 179 L CA 0.889 55.788 54.840 0.098 0.000 0.749 179 L CB -0.946 41.125 42.059 0.020 0.000 0.893 179 L HN 0.213 nan 8.230 nan 0.000 0.432 180 L N 0.283 121.555 121.223 0.082 0.000 2.127 180 L HA -0.112 4.227 4.340 -0.001 0.000 0.211 180 L C 1.614 178.554 176.870 0.116 0.000 1.089 180 L CA 1.070 55.959 54.840 0.083 0.000 0.757 180 L CB -1.093 40.999 42.059 0.055 0.000 0.899 180 L HN 0.299 nan 8.230 nan 0.000 0.434 181 R N 1.192 121.778 120.500 0.142 0.000 2.501 181 R HA -0.037 4.302 4.340 -0.001 0.000 0.319 181 R C -0.333 176.140 176.300 0.288 0.000 0.913 181 R CA 0.599 56.803 56.100 0.174 0.000 1.104 181 R CB 0.015 30.388 30.300 0.121 0.000 0.901 181 R HN 0.321 nan 8.270 nan 0.000 0.407 182 T N 1.103 115.790 114.554 0.221 0.000 2.937 182 T HA 0.254 4.604 4.350 -0.001 0.000 0.297 182 T C -0.891 173.949 174.700 0.233 0.000 0.991 182 T CA -1.150 61.104 62.100 0.257 0.000 0.990 182 T CB 1.564 70.469 68.868 0.062 0.000 0.991 182 T HN 0.450 nan 8.240 nan 0.000 0.440 183 D N 3.257 123.860 120.400 0.338 0.000 2.249 183 D HA 0.335 4.975 4.640 -0.001 0.000 0.246 183 D C 0.090 176.615 176.300 0.374 0.000 1.114 183 D CA -0.359 53.812 54.000 0.286 0.000 0.854 183 D CB 1.738 42.692 40.800 0.257 0.000 1.132 183 D HN 0.522 nan 8.370 nan 0.000 0.461 184 S N 2.461 118.331 115.700 0.283 0.000 2.593 184 S HA 0.269 4.739 4.470 -0.001 0.000 0.269 184 S C -2.169 172.633 174.600 0.336 0.000 1.334 184 S CA -0.986 57.409 58.200 0.325 0.000 1.015 184 S CB 0.722 64.031 63.200 0.181 0.000 0.912 184 S HN 0.324 nan 8.310 nan 0.000 0.541 185 P HA 0.234 nan 4.420 nan 0.000 0.272 185 P C -0.917 176.494 177.300 0.184 0.000 1.223 185 P CA -0.262 62.987 63.100 0.248 0.000 0.784 185 P CB 0.356 32.063 31.700 0.011 0.000 0.923 186 K N 1.533 122.053 120.400 0.200 0.000 2.507 186 K HA 0.667 4.986 4.320 -0.001 0.000 0.253 186 K C -0.729 175.979 176.600 0.180 0.000 0.969 186 K CA -0.587 55.785 56.287 0.143 0.000 0.908 186 K CB 1.785 34.347 32.500 0.103 0.000 1.127 186 K HN 0.446 nan 8.250 nan 0.000 0.437 187 A N 3.093 126.015 122.820 0.169 0.000 2.325 187 A HA 0.647 4.966 4.320 -0.001 0.000 0.333 187 A C -0.820 176.943 177.584 0.299 0.000 1.155 187 A CA -0.518 51.666 52.037 0.245 0.000 0.814 187 A CB 0.647 19.726 19.000 0.132 0.000 1.206 187 A HN 0.870 nan 8.150 nan 0.000 0.482 188 H N -0.974 118.194 119.070 0.163 0.000 3.017 188 H HA 0.682 5.237 4.556 -0.001 0.000 0.346 188 H C -2.259 173.231 175.328 0.268 0.000 1.286 188 H CA -1.200 54.947 56.048 0.166 0.000 1.120 188 H CB 0.641 30.472 29.762 0.115 0.000 1.860 188 H HN 0.440 nan 8.280 nan 0.000 0.542 189 V N 2.264 122.226 119.914 0.081 0.000 2.495 189 V HA 0.426 4.545 4.120 -0.001 0.000 0.298 189 V C 0.435 176.623 176.094 0.157 0.000 1.031 189 V CA -0.270 62.105 62.300 0.126 0.000 0.871 189 V CB 1.565 33.584 31.823 0.326 0.000 0.988 189 V HN 1.054 nan 8.190 nan 0.000 0.432 190 T N 0.844 115.395 114.554 -0.004 0.000 2.943 190 T HA 0.618 4.968 4.350 -0.001 0.000 0.284 190 T C -0.654 173.656 174.700 -0.650 0.000 1.015 190 T CA -0.611 61.357 62.100 -0.219 0.000 1.042 190 T CB 1.558 70.343 68.868 -0.138 0.000 1.055 190 T HN 0.765 nan 8.240 nan 0.000 0.500 191 H N 0.262 118.552 119.070 -1.300 0.000 2.539 191 H HA 0.550 5.105 4.556 -0.001 0.000 0.332 191 H C -1.206 173.497 175.328 -1.042 0.000 1.031 191 H CA -0.532 54.713 56.048 -1.338 0.000 1.206 191 H CB 0.625 29.181 29.762 -2.010 0.000 1.446 191 H HN 0.851 nan 8.280 nan 0.000 0.496 192 H N 4.645 123.098 119.070 -1.029 0.000 2.806 192 H HA 0.325 4.881 4.556 -0.001 0.000 0.367 192 H C -2.485 172.447 175.328 -0.661 0.000 1.136 192 H CA -2.099 53.553 56.048 -0.660 0.000 1.178 192 H CB 1.935 31.463 29.762 -0.390 0.000 1.718 192 H HN 0.557 nan 8.280 nan 0.000 0.540 193 P HA 0.314 nan 4.420 nan 0.000 0.279 193 P C 0.089 177.308 177.300 -0.135 0.000 1.282 193 P CA -0.387 62.604 63.100 -0.182 0.000 0.788 193 P CB 1.883 33.533 31.700 -0.082 0.000 1.139 194 R N -1.382 119.058 120.500 -0.100 0.000 4.770 194 R HA 0.233 4.573 4.340 -0.001 0.000 0.106 194 R C -0.129 176.136 176.300 -0.057 0.000 0.672 194 R CA 0.293 56.343 56.100 -0.084 0.000 1.062 194 R CB -0.083 30.161 30.300 -0.094 0.000 1.509 194 R HN 0.603 nan 8.270 nan 0.000 0.407 195 S N 0.706 116.377 115.700 -0.049 0.000 2.536 195 S HA 0.323 4.793 4.470 -0.001 0.000 0.271 195 S C -1.116 173.468 174.600 -0.026 0.000 1.134 195 S CA -0.724 57.456 58.200 -0.033 0.000 0.897 195 S CB 2.220 65.402 63.200 -0.031 0.000 1.094 195 S HN 0.150 nan 8.310 nan 0.000 0.473 196 K N 1.831 122.221 120.400 -0.016 0.000 2.405 196 K HA 0.291 4.611 4.320 -0.001 0.000 0.273 196 K C 1.164 177.758 176.600 -0.009 0.000 1.116 196 K CA 1.584 57.866 56.287 -0.008 0.000 1.155 196 K CB -0.493 32.006 32.500 -0.003 0.000 0.858 196 K HN 1.057 nan 8.250 nan 0.000 0.477 197 G N 3.730 112.525 108.800 -0.008 0.000 3.898 197 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.196 197 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.196 197 G C -0.633 174.257 174.900 -0.017 0.000 1.322 197 G CA -0.582 44.512 45.100 -0.010 0.000 0.942 197 G HN 0.561 nan 8.290 nan 0.000 0.400 198 E N -0.065 120.116 120.200 -0.033 0.000 2.277 198 E HA 0.638 4.988 4.350 -0.001 0.000 0.266 198 E C -0.324 176.228 176.600 -0.079 0.000 0.901 198 E CA -0.592 55.773 56.400 -0.058 0.000 0.782 198 E CB 3.210 32.867 29.700 -0.071 0.000 1.228 198 E HN 0.898 nan 8.360 nan 0.000 0.424 199 V N -1.366 118.481 119.914 -0.112 0.000 2.960 199 V HA 0.693 4.812 4.120 -0.001 0.000 0.315 199 V C -0.380 175.558 176.094 -0.260 0.000 1.087 199 V CA -0.677 61.512 62.300 -0.185 0.000 0.982 199 V CB 2.031 33.784 31.823 -0.117 0.000 1.039 199 V HN 0.602 nan 8.190 nan 0.000 0.437 200 T N 4.582 118.949 114.554 -0.313 0.000 2.795 200 T HA 0.644 4.994 4.350 -0.001 0.000 0.282 200 T C -0.320 174.166 174.700 -0.356 0.000 0.980 200 T CA -0.201 61.717 62.100 -0.304 0.000 1.012 200 T CB 0.743 69.477 68.868 -0.222 0.000 0.936 200 T HN 0.617 nan 8.240 nan 0.000 0.457 201 L N 3.594 124.593 121.223 -0.373 0.000 2.296 201 L HA 0.616 4.955 4.340 -0.001 0.000 0.286 201 L C 0.265 177.078 176.870 -0.095 0.000 1.023 201 L CA -0.871 53.804 54.840 -0.274 0.000 0.812 201 L CB 1.439 43.274 42.059 -0.373 0.000 1.223 201 L HN 0.419 nan 8.230 nan 0.000 0.421 202 R N 2.519 123.031 120.500 0.021 0.000 2.337 202 R HA 0.358 4.697 4.340 -0.001 0.000 0.319 202 R C -1.059 175.326 176.300 0.142 0.000 0.954 202 R CA -0.301 55.786 56.100 -0.021 0.000 0.840 202 R CB 1.222 31.299 30.300 -0.371 0.000 1.164 202 R HN 0.687 nan 8.270 nan 0.000 0.472 203 c N 6.482 125.253 118.600 0.284 0.000 2.499 203 c HA 0.458 5.027 4.570 -0.001 0.000 0.386 203 c C -0.896 173.274 174.090 0.134 0.000 1.293 203 c CA -0.421 55.988 56.329 0.133 0.000 1.884 203 c CB -0.717 41.691 42.510 -0.170 0.000 2.509 203 c HN 0.837 nan 8.230 nan 0.000 0.566 204 W N 4.044 125.411 121.300 0.112 0.000 2.573 204 W HA 0.607 5.266 4.660 -0.001 0.000 0.326 204 W C -0.114 176.561 176.519 0.259 0.000 1.049 204 W CA -0.592 56.919 57.345 0.278 0.000 1.220 204 W CB 1.104 30.788 29.460 0.372 0.000 1.373 204 W HN 0.857 nan 8.180 nan 0.000 0.507 205 A N 4.521 127.633 122.820 0.487 0.000 2.273 205 A HA 0.901 5.220 4.320 -0.001 0.000 0.315 205 A C -1.209 176.753 177.584 0.630 0.000 1.256 205 A CA -0.565 51.693 52.037 0.368 0.000 0.851 205 A CB 0.347 19.370 19.000 0.039 0.000 1.172 205 A HN 0.700 nan 8.150 nan 0.000 0.508 206 L N 1.327 122.870 121.223 0.532 0.000 2.371 206 L HA 0.745 5.084 4.340 -0.001 0.000 0.262 206 L C 1.085 178.152 176.870 0.328 0.000 1.006 206 L CA -0.459 54.634 54.840 0.421 0.000 0.818 206 L CB 2.032 44.250 42.059 0.265 0.000 1.354 206 L HN 1.151 nan 8.230 nan 0.000 0.415 207 G N 1.548 110.442 108.800 0.157 0.000 2.249 207 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.273 207 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.273 207 G C -0.330 174.697 174.900 0.213 0.000 1.036 207 G CA 0.641 45.810 45.100 0.115 0.000 0.824 207 G HN 0.578 nan 8.290 nan 0.000 0.504 208 F N -1.399 118.665 119.950 0.189 0.000 2.432 208 F HA 0.869 5.396 4.527 -0.001 0.000 0.329 208 F C -0.263 175.768 175.800 0.385 0.000 1.076 208 F CA -2.718 55.416 58.000 0.224 0.000 1.018 208 F CB 1.292 40.275 39.000 -0.030 0.000 1.201 208 F HN 0.253 nan 8.300 nan 0.000 0.489 209 Y N 2.376 122.989 120.300 0.521 0.000 2.424 209 Y HA 0.524 5.074 4.550 -0.001 0.000 0.323 209 Y C -3.166 173.016 175.900 0.470 0.000 1.174 209 Y CA -2.411 55.953 58.100 0.441 0.000 1.060 209 Y CB 2.189 40.826 38.460 0.296 0.000 1.314 209 Y HN 0.464 nan 8.280 nan 0.000 0.439 210 P HA 0.343 nan 4.420 nan 0.000 0.279 210 P C -0.203 177.016 177.300 -0.134 0.000 1.282 210 P CA 0.329 62.939 63.100 -0.817 0.000 0.788 210 P CB 0.937 32.259 31.700 -0.630 0.000 1.139 211 A N -0.871 121.670 122.820 -0.465 0.000 2.066 211 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 211 A C 0.610 178.129 177.584 -0.109 0.000 1.157 211 A CA 0.943 52.642 52.037 -0.563 0.000 0.670 211 A CB -1.084 17.185 19.000 -1.218 0.000 0.804 211 A HN 0.452 nan 8.150 nan 0.000 0.453 212 D N -0.014 120.336 120.400 -0.083 0.000 2.450 212 D HA 0.358 4.997 4.640 -0.001 0.000 0.247 212 D C -0.557 175.736 176.300 -0.013 0.000 1.162 212 D CA 0.966 54.949 54.000 -0.029 0.000 0.879 212 D CB 0.994 41.785 40.800 -0.015 0.000 1.163 212 D HN 0.380 nan 8.370 nan 0.000 0.472 213 I N 0.677 121.190 120.570 -0.096 0.000 2.908 213 I HA 0.151 4.321 4.170 -0.001 0.000 0.300 213 I C -1.212 174.839 176.117 -0.110 0.000 1.385 213 I CA -0.337 60.838 61.300 -0.209 0.000 1.004 213 I CB 2.436 40.033 38.000 -0.671 0.000 1.309 213 I HN 0.124 nan 8.210 nan 0.000 0.449 214 T N 6.079 120.602 114.554 -0.051 0.000 2.861 214 T HA 0.672 5.022 4.350 -0.001 0.000 0.287 214 T C -1.120 173.617 174.700 0.062 0.000 1.003 214 T CA -0.402 61.697 62.100 -0.003 0.000 0.977 214 T CB 1.617 70.469 68.868 -0.027 0.000 0.996 214 T HN 0.201 nan 8.240 nan 0.000 0.448 215 L N 3.108 124.346 121.223 0.025 0.000 2.362 215 L HA 0.813 5.153 4.340 -0.001 0.000 0.271 215 L C 0.419 177.316 176.870 0.045 0.000 1.002 215 L CA -0.302 54.548 54.840 0.017 0.000 0.818 215 L CB 2.212 44.252 42.059 -0.032 0.000 1.298 215 L HN 0.921 nan 8.230 nan 0.000 0.420 216 T N -2.356 112.216 114.554 0.030 0.000 2.864 216 T HA 0.684 5.033 4.350 -0.001 0.000 0.299 216 T C -1.374 173.320 174.700 -0.011 0.000 1.166 216 T CA -0.781 61.367 62.100 0.079 0.000 1.007 216 T CB 1.193 70.156 68.868 0.159 0.000 1.219 216 T HN 0.380 nan 8.240 nan 0.000 0.506 217 W N 0.276 121.647 121.300 0.118 0.000 2.844 217 W HA 0.645 5.304 4.660 -0.001 0.000 0.340 217 W C -0.371 176.228 176.519 0.133 0.000 1.093 217 W CA -0.637 56.788 57.345 0.133 0.000 1.212 217 W CB 2.423 31.965 29.460 0.136 0.000 1.422 217 W HN 0.725 nan 8.180 nan 0.000 0.515 218 Q N 2.203 122.286 119.800 0.472 0.000 2.397 218 Q HA 0.601 4.940 4.340 -0.001 0.000 0.275 218 Q C -1.689 174.438 176.000 0.212 0.000 1.090 218 Q CA -1.398 54.566 55.803 0.268 0.000 0.809 218 Q CB 3.048 31.889 28.738 0.171 0.000 1.362 218 Q HN 0.352 nan 8.270 nan 0.000 0.431 219 L N 2.937 124.182 121.223 0.037 0.000 2.345 219 L HA 0.432 4.771 4.340 -0.001 0.000 0.274 219 L C -1.015 175.785 176.870 -0.117 0.000 0.999 219 L CA -0.107 54.604 54.840 -0.215 0.000 0.849 219 L CB 0.922 42.793 42.059 -0.313 0.000 1.220 219 L HN 0.577 nan 8.230 nan 0.000 0.422 220 N N 4.554 123.189 118.700 -0.108 0.000 2.707 220 N HA -0.226 4.513 4.740 -0.001 0.000 0.253 220 N C 1.044 176.544 175.510 -0.015 0.000 0.998 220 N CA 1.423 54.442 53.050 -0.053 0.000 0.751 220 N CB -1.071 37.375 38.487 -0.067 0.000 0.920 220 N HN 1.210 nan 8.380 nan 0.000 0.539 221 G N -1.162 107.645 108.800 0.011 0.000 2.258 221 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.233 221 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.233 221 G C -0.231 174.691 174.900 0.037 0.000 1.006 221 G CA 0.266 45.383 45.100 0.028 0.000 0.620 221 G HN 0.495 nan 8.290 nan 0.000 0.511 222 E N 2.300 122.517 120.200 0.029 0.000 1.996 222 E HA 0.233 4.583 4.350 -0.001 0.000 0.280 222 E C 0.269 176.911 176.600 0.070 0.000 1.092 222 E CA -0.229 56.193 56.400 0.038 0.000 0.862 222 E CB 0.112 29.823 29.700 0.020 0.000 1.066 222 E HN 0.556 nan 8.360 nan 0.000 0.396 223 E N 3.312 123.559 120.200 0.079 0.000 2.452 223 E HA -0.013 4.336 4.350 -0.001 0.000 0.261 223 E C -0.143 176.526 176.600 0.115 0.000 0.987 223 E CA 0.323 56.789 56.400 0.110 0.000 0.926 223 E CB 0.840 30.593 29.700 0.088 0.000 0.934 223 E HN 0.384 nan 8.360 nan 0.000 0.452 224 L N 2.333 123.654 121.223 0.163 0.000 2.282 224 L HA 0.155 4.495 4.340 -0.001 0.000 0.288 224 L C 1.227 178.175 176.870 0.130 0.000 1.033 224 L CA 0.055 54.985 54.840 0.149 0.000 0.807 224 L CB 1.457 43.632 42.059 0.193 0.000 1.209 224 L HN 0.689 nan 8.230 nan 0.000 0.423 225 T N -1.601 113.006 114.554 0.087 0.000 3.221 225 T HA 0.035 4.384 4.350 -0.001 0.000 0.250 225 T C 0.520 175.250 174.700 0.051 0.000 0.988 225 T CA -0.274 61.864 62.100 0.064 0.000 1.163 225 T CB -0.107 68.788 68.868 0.045 0.000 1.098 225 T HN 0.490 nan 8.240 nan 0.000 0.422 226 Q N 1.962 121.788 119.800 0.042 0.000 2.332 226 Q HA 0.214 4.553 4.340 -0.001 0.000 0.263 226 Q C -0.606 175.412 176.000 0.031 0.000 0.979 226 Q CA 0.726 56.547 55.803 0.030 0.000 0.885 226 Q CB 0.389 29.142 28.738 0.024 0.000 1.218 226 Q HN 0.437 nan 8.270 nan 0.000 0.405 227 D N 0.842 121.253 120.400 0.020 0.000 2.954 227 D HA -0.188 4.451 4.640 -0.001 0.000 0.200 227 D C -0.853 175.452 176.300 0.008 0.000 1.022 227 D CA 1.207 55.210 54.000 0.004 0.000 1.003 227 D CB -0.821 39.976 40.800 -0.005 0.000 1.073 227 D HN 0.694 nan 8.370 nan 0.000 0.438 228 M N 1.525 121.151 119.600 0.043 0.000 2.088 228 M HA 0.311 4.790 4.480 -0.001 0.000 0.346 228 M C -0.559 175.790 176.300 0.082 0.000 1.111 228 M CA -0.183 55.166 55.300 0.083 0.000 1.017 228 M CB 1.193 33.867 32.600 0.124 0.000 1.568 228 M HN 0.039 nan 8.290 nan 0.000 0.445 229 E N 4.545 124.815 120.200 0.117 0.000 2.115 229 E HA 0.351 4.701 4.350 -0.001 0.000 0.282 229 E C -1.539 175.144 176.600 0.138 0.000 0.987 229 E CA -0.645 55.835 56.400 0.134 0.000 0.797 229 E CB 0.833 30.643 29.700 0.183 0.000 1.086 229 E HN 0.623 nan 8.360 nan 0.000 0.397 230 L N 4.230 125.419 121.223 -0.057 0.000 2.365 230 L HA 0.517 4.857 4.340 -0.001 0.000 0.267 230 L C -0.688 175.825 176.870 -0.596 0.000 1.033 230 L CA -1.011 53.684 54.840 -0.242 0.000 0.802 230 L CB 1.774 43.748 42.059 -0.141 0.000 1.267 230 L HN 0.503 nan 8.230 nan 0.000 0.457 231 V N -1.006 118.419 119.914 -0.815 0.000 2.577 231 V HA 0.571 4.690 4.120 -0.001 0.000 0.303 231 V C -0.276 175.576 176.094 -0.403 0.000 1.042 231 V CA -1.026 60.848 62.300 -0.709 0.000 0.872 231 V CB 1.581 32.745 31.823 -1.099 0.000 0.998 231 V HN 0.695 nan 8.190 nan 0.000 0.423 232 E N 2.374 122.432 120.200 -0.236 0.000 2.696 232 E HA 0.007 4.356 4.350 -0.001 0.000 0.270 232 E C 0.674 177.218 176.600 -0.094 0.000 0.958 232 E CA 0.620 56.945 56.400 -0.125 0.000 0.964 232 E CB 0.266 29.919 29.700 -0.078 0.000 0.948 232 E HN 0.893 nan 8.360 nan 0.000 0.472 233 T N 3.763 118.308 114.554 -0.015 0.000 2.937 233 T HA 0.205 4.555 4.350 -0.001 0.000 0.316 233 T C 0.522 175.287 174.700 0.108 0.000 1.079 233 T CA 0.144 62.295 62.100 0.085 0.000 1.131 233 T CB 0.205 69.141 68.868 0.112 0.000 1.000 233 T HN 0.365 nan 8.240 nan 0.000 0.549 234 R N 1.522 122.115 120.500 0.154 0.000 2.626 234 R HA 0.543 4.883 4.340 -0.001 0.000 0.274 234 R C -3.359 172.979 176.300 0.062 0.000 1.031 234 R CA -2.380 53.786 56.100 0.110 0.000 0.898 234 R CB 0.785 31.120 30.300 0.058 0.000 1.222 234 R HN 0.256 nan 8.270 nan 0.000 0.455 235 P HA 0.074 nan 4.420 nan 0.000 0.276 235 P C -0.046 177.157 177.300 -0.162 0.000 1.235 235 P CA -0.223 62.704 63.100 -0.288 0.000 0.772 235 P CB 1.355 32.901 31.700 -0.256 0.000 0.871 236 A N 3.322 126.024 122.820 -0.196 0.000 2.067 236 A HA 0.284 4.603 4.320 -0.001 0.000 0.217 236 A C 1.645 179.177 177.584 -0.087 0.000 1.156 236 A CA 1.269 53.249 52.037 -0.095 0.000 0.683 236 A CB -1.292 17.653 19.000 -0.090 0.000 0.808 236 A HN 0.698 nan 8.150 nan 0.000 0.455 237 G N -0.175 108.545 108.800 -0.133 0.000 2.159 237 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.227 237 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.227 237 G C 0.137 174.982 174.900 -0.091 0.000 0.986 237 G CA 0.785 45.825 45.100 -0.100 0.000 0.651 237 G HN 0.821 nan 8.290 nan 0.000 0.523 238 D N -1.007 119.329 120.400 -0.106 0.000 2.469 238 D HA 0.454 5.093 4.640 -0.001 0.000 0.215 238 D C 1.668 177.905 176.300 -0.106 0.000 1.154 238 D CA 0.616 54.565 54.000 -0.085 0.000 0.832 238 D CB -0.151 40.613 40.800 -0.061 0.000 1.008 238 D HN 1.487 nan 8.370 nan 0.000 0.506 239 G N 0.023 108.731 108.800 -0.155 0.000 2.259 239 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 239 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 239 G C 0.570 175.352 174.900 -0.196 0.000 1.001 239 G CA 0.257 45.255 45.100 -0.168 0.000 0.627 239 G HN 0.788 nan 8.290 nan 0.000 0.501 240 T N -1.264 113.174 114.554 -0.192 0.000 2.880 240 T HA 0.801 5.150 4.350 -0.001 0.000 0.279 240 T C -0.178 174.243 174.700 -0.464 0.000 0.990 240 T CA -0.648 61.372 62.100 -0.134 0.000 0.938 240 T CB 1.944 70.801 68.868 -0.019 0.000 1.206 240 T HN 0.436 nan 8.240 nan 0.000 0.573 241 F N -0.100 119.568 119.950 -0.469 0.000 2.593 241 F HA 0.570 5.096 4.527 -0.001 0.000 0.320 241 F C 0.276 175.547 175.800 -0.881 0.000 1.060 241 F CA -0.951 56.665 58.000 -0.640 0.000 0.940 241 F CB 2.404 40.984 39.000 -0.699 0.000 1.268 241 F HN 0.617 nan 8.300 nan 0.000 0.475 242 Q N 1.191 120.895 119.800 -0.160 0.000 2.416 242 Q HA 0.731 5.071 4.340 -0.001 0.000 0.279 242 Q C -1.346 174.868 176.000 0.357 0.000 1.101 242 Q CA -1.353 54.561 55.803 0.186 0.000 0.830 242 Q CB 3.587 32.487 28.738 0.270 0.000 1.402 242 Q HN 0.535 nan 8.270 nan 0.000 0.445 243 K N 0.923 121.599 120.400 0.459 0.000 2.587 243 K HA 0.432 4.751 4.320 -0.001 0.000 0.276 243 K C -1.938 174.803 176.600 0.235 0.000 0.956 243 K CA -0.589 55.824 56.287 0.209 0.000 0.857 243 K CB 1.929 34.548 32.500 0.198 0.000 1.431 243 K HN 0.830 nan 8.250 nan 0.000 0.420 244 W N 0.547 121.816 121.300 -0.051 0.000 3.038 244 W HA 0.844 5.504 4.660 -0.001 0.000 0.347 244 W C -1.866 174.583 176.519 -0.117 0.000 1.219 244 W CA -1.149 56.087 57.345 -0.181 0.000 1.142 244 W CB 1.332 30.420 29.460 -0.619 0.000 1.484 244 W HN 0.702 nan 8.180 nan 0.000 0.586 245 A N 1.719 124.853 122.820 0.524 0.000 2.517 245 A HA 0.650 4.970 4.320 -0.001 0.000 0.297 245 A C -1.020 176.948 177.584 0.641 0.000 1.050 245 A CA -0.243 52.096 52.037 0.502 0.000 0.694 245 A CB 1.547 20.716 19.000 0.281 0.000 1.277 245 A HN 1.071 nan 8.150 nan 0.000 0.400 246 S N 0.540 116.555 115.700 0.524 0.000 2.595 246 S HA 0.900 5.370 4.470 -0.001 0.000 0.281 246 S C -0.578 173.991 174.600 -0.053 0.000 1.117 246 S CA -0.032 58.299 58.200 0.219 0.000 0.873 246 S CB 1.523 64.704 63.200 -0.032 0.000 1.108 246 S HN 2.146 nan 8.310 nan 0.000 0.477 247 V N -0.380 119.280 119.914 -0.424 0.000 3.078 247 V HA 0.933 5.053 4.120 -0.001 0.000 0.311 247 V C -0.069 175.757 176.094 -0.446 0.000 1.138 247 V CA -0.641 61.381 62.300 -0.464 0.000 1.007 247 V CB 1.006 32.386 31.823 -0.737 0.000 1.045 247 V HN 1.519 nan 8.190 nan 0.000 0.432 248 V N 0.602 120.323 119.914 -0.322 0.000 2.630 248 V HA 0.985 5.104 4.120 -0.001 0.000 0.305 248 V C -0.572 175.334 176.094 -0.315 0.000 1.046 248 V CA -0.495 61.629 62.300 -0.293 0.000 0.934 248 V CB 1.495 33.210 31.823 -0.180 0.000 1.003 248 V HN 1.019 nan 8.190 nan 0.000 0.451 249 V N 4.951 124.679 119.914 -0.310 0.000 2.891 249 V HA 0.515 4.634 4.120 -0.001 0.000 0.304 249 V C -2.641 173.361 176.094 -0.152 0.000 1.171 249 V CA -1.367 60.730 62.300 -0.338 0.000 0.943 249 V CB 2.722 34.122 31.823 -0.705 0.000 1.037 249 V HN 0.939 nan 8.190 nan 0.000 0.427 250 P HA 0.193 nan 4.420 nan 0.000 0.275 250 P C -0.148 177.158 177.300 0.009 0.000 1.227 250 P CA -0.309 62.786 63.100 -0.009 0.000 0.781 250 P CB 0.675 32.390 31.700 0.026 0.000 0.906 251 L N 2.587 123.819 121.223 0.015 0.000 2.601 251 L HA 0.051 4.391 4.340 -0.001 0.000 0.277 251 L C 1.391 178.286 176.870 0.042 0.000 1.219 251 L CA 1.663 56.523 54.840 0.034 0.000 0.915 251 L CB -0.835 41.243 42.059 0.032 0.000 1.160 251 L HN 0.876 nan 8.230 nan 0.000 0.494 252 G N 3.813 112.643 108.800 0.051 0.000 2.175 252 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 252 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 252 G C 0.731 175.680 174.900 0.082 0.000 0.982 252 G CA 0.091 45.226 45.100 0.057 0.000 0.641 252 G HN 0.618 nan 8.290 nan 0.000 0.527 253 K N 0.673 121.138 120.400 0.108 0.000 2.438 253 K HA 0.158 4.477 4.320 -0.001 0.000 0.205 253 K C 1.844 178.600 176.600 0.260 0.000 1.033 253 K CA 0.532 56.918 56.287 0.164 0.000 1.089 253 K CB 0.480 33.093 32.500 0.188 0.000 0.857 253 K HN 0.714 nan 8.250 nan 0.000 0.522 254 E N 0.511 120.829 120.200 0.197 0.000 2.204 254 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 254 E C 1.020 177.813 176.600 0.321 0.000 0.989 254 E CA 0.828 57.359 56.400 0.218 0.000 0.824 254 E CB 0.047 29.856 29.700 0.182 0.000 0.756 254 E HN 0.191 nan 8.360 nan 0.000 0.477 255 Q N 1.114 121.062 119.800 0.247 0.000 2.482 255 Q HA -0.027 4.313 4.340 -0.001 0.000 0.209 255 Q C 0.352 176.459 176.000 0.179 0.000 0.961 255 Q CA 0.701 56.624 55.803 0.199 0.000 0.945 255 Q CB -0.009 28.801 28.738 0.119 0.000 1.012 255 Q HN 0.444 nan 8.270 nan 0.000 0.515 256 N N -1.845 116.972 118.700 0.197 0.000 2.351 256 N HA 0.032 4.771 4.740 -0.001 0.000 0.254 256 N C -1.083 174.429 175.510 0.003 0.000 1.241 256 N CA -0.226 52.873 53.050 0.081 0.000 0.883 256 N CB -0.074 38.416 38.487 0.005 0.000 1.202 256 N HN -0.084 nan 8.380 nan 0.000 0.512 257 Y N 0.602 120.997 120.300 0.158 0.000 2.377 257 Y HA 0.569 5.119 4.550 -0.001 0.000 0.339 257 Y C 0.484 176.611 175.900 0.378 0.000 1.011 257 Y CA -0.809 57.436 58.100 0.243 0.000 1.093 257 Y CB 1.910 40.468 38.460 0.163 0.000 1.201 257 Y HN 0.085 nan 8.280 nan 0.000 0.455 258 T N -0.692 114.156 114.554 0.490 0.000 2.887 258 T HA 0.501 4.850 4.350 -0.001 0.000 0.288 258 T C -0.981 173.784 174.700 0.109 0.000 1.021 258 T CA -0.849 61.425 62.100 0.290 0.000 1.000 258 T CB 1.253 70.201 68.868 0.134 0.000 1.034 258 T HN 0.768 nan 8.240 nan 0.000 0.467 259 c N 3.772 122.218 118.600 -0.257 0.000 2.303 259 c HA 0.731 5.300 4.570 -0.001 0.000 0.326 259 c C -0.075 173.820 174.090 -0.326 0.000 1.285 259 c CA -0.618 55.323 56.329 -0.647 0.000 1.675 259 c CB -0.115 41.762 42.510 -1.054 0.000 2.289 259 c HN 0.940 nan 8.230 nan 0.000 0.512 260 R N 4.550 124.893 120.500 -0.262 0.000 2.494 260 R HA 0.685 5.024 4.340 -0.001 0.000 0.305 260 R C -1.331 174.797 176.300 -0.287 0.000 0.959 260 R CA -0.439 55.499 56.100 -0.271 0.000 0.864 260 R CB 2.087 32.278 30.300 -0.182 0.000 1.159 260 R HN 0.654 nan 8.270 nan 0.000 0.446 261 V N 4.499 124.185 119.914 -0.379 0.000 2.495 261 V HA 0.430 4.549 4.120 -0.001 0.000 0.298 261 V C -1.173 174.730 176.094 -0.318 0.000 1.031 261 V CA -0.823 61.331 62.300 -0.244 0.000 0.871 261 V CB 1.564 33.281 31.823 -0.177 0.000 0.988 261 V HN 0.578 nan 8.190 nan 0.000 0.432 262 Y N 3.305 123.552 120.300 -0.089 0.000 2.350 262 Y HA 0.699 5.249 4.550 -0.001 0.000 0.338 262 Y C -0.010 175.885 175.900 -0.008 0.000 0.961 262 Y CA -0.496 57.579 58.100 -0.043 0.000 1.100 262 Y CB 1.430 39.866 38.460 -0.040 0.000 1.179 262 Y HN 0.714 nan 8.280 nan 0.000 0.454 263 H N 1.897 120.973 119.070 0.010 0.000 3.094 263 H HA 0.145 4.701 4.556 -0.001 0.000 0.346 263 H C -0.146 175.180 175.328 -0.004 0.000 1.238 263 H CA -0.569 55.457 56.048 -0.037 0.000 1.209 263 H CB 2.042 31.746 29.762 -0.096 0.000 1.911 263 H HN 0.890 nan 8.280 nan 0.000 0.540 264 E N 2.226 122.261 120.200 -0.274 0.000 2.512 264 E HA 0.021 4.371 4.350 -0.001 0.000 0.195 264 E C 0.727 177.171 176.600 -0.259 0.000 1.083 264 E CA 0.670 56.935 56.400 -0.225 0.000 0.873 264 E CB 0.336 29.925 29.700 -0.185 0.000 0.897 264 E HN 0.680 nan 8.360 nan 0.000 0.514 265 G N 1.255 109.836 108.800 -0.364 0.000 2.497 265 G HA2 0.034 3.994 3.960 -0.001 0.000 0.210 265 G HA3 0.034 3.994 3.960 -0.001 0.000 0.210 265 G C 0.603 175.479 174.900 -0.041 0.000 1.177 265 G CA -0.363 44.637 45.100 -0.166 0.000 0.822 265 G HN 0.100 nan 8.290 nan 0.000 0.550 266 L N 2.076 123.298 121.223 -0.002 0.000 2.628 266 L HA 0.067 4.406 4.340 -0.001 0.000 0.292 266 L C -0.772 176.095 176.870 -0.006 0.000 1.250 266 L CA -0.891 53.956 54.840 0.012 0.000 0.892 266 L CB 0.630 42.697 42.059 0.013 0.000 1.138 266 L HN 0.126 nan 8.230 nan 0.000 0.502 267 P HA 0.038 nan 4.420 nan 0.000 0.224 267 P C -0.337 176.958 177.300 -0.007 0.000 1.159 267 P CA 0.682 63.779 63.100 -0.004 0.000 0.824 267 P CB 0.570 32.270 31.700 -0.001 0.000 0.833 268 E N 0.398 120.589 120.200 -0.016 0.000 2.234 268 E HA 0.371 4.720 4.350 -0.001 0.000 0.266 268 E C -2.571 173.992 176.600 -0.063 0.000 0.877 268 E CA -2.512 53.871 56.400 -0.030 0.000 0.758 268 E CB 1.221 30.904 29.700 -0.028 0.000 1.170 268 E HN -0.012 nan 8.360 nan 0.000 0.415 269 P HA -0.086 nan 4.420 nan 0.000 0.268 269 P C -0.562 176.609 177.300 -0.216 0.000 1.189 269 P CA 0.584 63.538 63.100 -0.243 0.000 0.771 269 P CB 0.471 31.932 31.700 -0.399 0.000 0.822 270 L N 1.588 122.661 121.223 -0.250 0.000 2.344 270 L HA 0.537 4.877 4.340 -0.001 0.000 0.272 270 L C 0.517 177.268 176.870 -0.198 0.000 1.035 270 L CA -0.204 54.535 54.840 -0.169 0.000 0.807 270 L CB 1.533 43.522 42.059 -0.117 0.000 1.237 270 L HN 0.307 nan 8.230 nan 0.000 0.442 271 T N 3.095 117.575 114.554 -0.123 0.000 2.893 271 T HA 0.743 5.092 4.350 -0.001 0.000 0.293 271 T C -0.853 173.814 174.700 -0.055 0.000 1.027 271 T CA -0.545 61.494 62.100 -0.101 0.000 0.988 271 T CB 1.839 70.668 68.868 -0.064 0.000 1.043 271 T HN 0.316 nan 8.240 nan 0.000 0.461 272 L N 1.537 122.734 121.223 -0.045 0.000 2.724 272 L HA 0.524 4.863 4.340 -0.001 0.000 0.258 272 L C -0.981 175.933 176.870 0.074 0.000 0.967 272 L CA -0.875 53.973 54.840 0.014 0.000 0.891 272 L CB 2.589 44.661 42.059 0.022 0.000 1.456 272 L HN 0.620 nan 8.230 nan 0.000 0.416 273 R N 0.360 120.948 120.500 0.147 0.000 3.151 273 R HA 0.465 4.804 4.340 -0.001 0.000 0.231 273 R C -1.210 175.274 176.300 0.308 0.000 1.511 273 R CA -0.729 55.531 56.100 0.267 0.000 1.047 273 R CB 1.750 32.183 30.300 0.222 0.000 1.565 273 R HN 0.608 nan 8.270 nan 0.000 0.513 274 W N 1.766 123.158 121.300 0.153 0.000 2.512 274 W HA 0.318 4.977 4.660 -0.001 0.000 0.335 274 W C -1.370 175.181 176.519 0.053 0.000 1.088 274 W CA -0.384 57.020 57.345 0.099 0.000 1.236 274 W CB 1.440 30.957 29.460 0.095 0.000 1.307 274 W HN 0.626 nan 8.180 nan 0.000 0.567 275 E N 3.994 123.652 120.200 -0.904 0.000 2.334 275 E HA 0.274 4.623 4.350 -0.001 0.000 0.280 275 E C -2.611 173.190 176.600 -1.332 0.000 0.899 275 E CA -1.612 54.263 56.400 -0.874 0.000 0.813 275 E CB 1.245 30.723 29.700 -0.371 0.000 1.318 275 E HN 0.117 nan 8.360 nan 0.000 0.399 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.630 63.100 -0.783 0.000 0.800 276 P CB 0.000 31.506 31.700 -0.324 0.000 0.726