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 2atm_1_A DATA FIRST_RESID 6 DATA SEQUENCE RVFNIYWNVP TFMcHQYDLY FDEVTNFNIK RNSKDDFQGD KIAIFYDPGE DATA SEQUENCE FPALLSLKDG KYKKRNGGVP QEGNITIHLQ KFIENLDKIY PNRNFSGIGV DATA SEQUENCE IDFERWRPIF RQNWGNMKIH KNFSIDLVRN EHPTWNKKXI ELEASKRFEK DATA SEQUENCE YARFFMEETL KLAKKTRKQA DWGYYGYPYc FNMSPNNLVP EcDVTAMHEN DATA SEQUENCE DKMSWLFNNQ NVLLPSVYVR QELTPDQRIG LVQGRVKEAV RISNNLKHSP DATA SEQUENCE KVLSYWWYVY QDETNTFLTE TDVKKTFQEI VINGGDGIII WGSSSDVNSL DATA SEQUENCE SKcKRLQDYL LTVLGPIAIN VTEA 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.336 176.300 0.059 0.000 0.893 6 R CA 0.000 56.124 56.100 0.040 0.000 0.921 6 R CB 0.000 30.317 30.300 0.028 0.000 0.687 7 V N 2.046 121.989 119.914 0.049 0.000 2.508 7 V HA 0.354 4.470 4.120 -0.007 0.000 0.281 7 V C -0.523 175.627 176.094 0.093 0.000 1.041 7 V CA -0.168 62.173 62.300 0.069 0.000 1.016 7 V CB 0.324 32.168 31.823 0.036 0.000 0.984 7 V HN 0.561 nan 8.190 nan 0.000 0.478 8 F N 7.490 127.430 119.950 -0.016 0.000 2.533 8 F HA 0.320 4.843 4.527 -0.007 0.000 0.378 8 F C 0.534 176.309 175.800 -0.041 0.000 1.070 8 F CA 0.315 58.301 58.000 -0.024 0.000 1.172 8 F CB 0.071 39.051 39.000 -0.032 0.000 1.085 8 F HN 0.672 nan 8.300 nan 0.000 0.552 9 N N 6.338 124.818 118.700 -0.366 0.000 2.361 9 N HA 0.563 5.299 4.740 -0.007 0.000 0.302 9 N C -1.268 173.996 175.510 -0.411 0.000 1.074 9 N CA -0.807 52.049 53.050 -0.323 0.000 0.850 9 N CB 1.826 40.134 38.487 -0.298 0.000 1.228 9 N HN 0.418 nan 8.380 nan 0.000 0.491 10 I N 2.466 122.843 120.570 -0.323 0.000 2.406 10 I HA 0.338 4.504 4.170 -0.007 0.000 0.290 10 I C -1.126 174.880 176.117 -0.184 0.000 0.999 10 I CA -0.672 60.532 61.300 -0.160 0.000 1.124 10 I CB 0.896 38.890 38.000 -0.010 0.000 1.289 10 I HN 0.405 nan 8.210 nan 0.000 0.441 11 Y N 4.159 124.476 120.300 0.028 0.000 2.446 11 Y HA 0.291 4.837 4.550 -0.007 0.000 0.338 11 Y C -0.405 175.648 175.900 0.254 0.000 1.055 11 Y CA -0.702 57.466 58.100 0.113 0.000 1.101 11 Y CB 1.994 40.467 38.460 0.020 0.000 1.221 11 Y HN 0.527 nan 8.280 nan 0.000 0.460 12 W N 4.589 126.034 121.300 0.242 0.000 2.288 12 W HA 0.230 4.885 4.660 -0.008 0.000 0.325 12 W C -0.601 176.051 176.519 0.221 0.000 1.019 12 W CA -0.415 57.066 57.345 0.228 0.000 1.403 12 W CB 0.893 30.473 29.460 0.200 0.000 1.226 12 W HN 0.620 nan 8.180 nan 0.000 0.391 13 N N 5.167 123.848 118.700 -0.031 0.000 2.699 13 N HA 0.190 4.926 4.740 -0.007 0.000 0.317 13 N C -1.673 173.817 175.510 -0.033 0.000 1.661 13 N CA 0.035 53.110 53.050 0.041 0.000 0.979 13 N CB 0.212 38.781 38.487 0.137 0.000 1.329 13 N HN 0.016 nan 8.380 nan 0.000 0.497 14 V N 1.917 121.596 119.914 -0.391 0.000 2.513 14 V HA 0.517 4.633 4.120 -0.007 0.000 0.299 14 V C -1.854 174.097 176.094 -0.239 0.000 1.035 14 V CA -1.555 60.438 62.300 -0.511 0.000 0.889 14 V CB 2.064 33.293 31.823 -0.989 0.000 0.988 14 V HN 0.236 nan 8.190 nan 0.000 0.440 15 P HA 0.067 nan 4.420 nan 0.000 0.228 15 P C 0.955 177.920 177.300 -0.558 0.000 1.748 15 P CA -0.027 62.695 63.100 -0.630 0.000 0.909 15 P CB -0.469 30.545 31.700 -1.143 0.000 1.882 16 T N -3.284 111.094 114.554 -0.293 0.000 3.155 16 T HA -0.149 4.197 4.350 -0.007 0.000 0.264 16 T C 1.351 175.819 174.700 -0.386 0.000 1.160 16 T CA 0.231 62.112 62.100 -0.365 0.000 1.075 16 T CB -1.314 67.253 68.868 -0.501 0.000 0.921 16 T HN 0.192 nan 8.240 nan 0.000 0.533 17 F N 0.946 120.657 119.950 -0.399 0.000 2.269 17 F HA 0.241 4.765 4.527 -0.005 0.000 0.301 17 F C 1.932 177.329 175.800 -0.673 0.000 1.082 17 F CA 0.279 57.769 58.000 -0.851 0.000 1.360 17 F CB -0.901 37.869 39.000 -0.384 0.000 1.041 17 F HN 0.073 nan 8.300 nan 0.000 0.512 18 M N -0.355 118.444 119.600 -1.336 0.000 2.630 18 M HA -0.071 4.405 4.480 -0.007 0.000 0.254 18 M C 1.115 177.119 176.300 -0.494 0.000 1.092 18 M CA 0.531 55.271 55.300 -0.933 0.000 1.087 18 M CB -0.560 31.477 32.600 -0.939 0.000 1.453 18 M HN 0.377 nan 8.290 nan 0.000 0.509 19 c N -1.621 116.771 118.600 -0.348 0.000 2.912 19 c HA 0.077 4.643 4.570 -0.007 0.000 0.274 19 c C 2.110 176.133 174.090 -0.112 0.000 1.248 19 c CA -0.173 56.124 56.329 -0.053 0.000 1.694 19 c CB -1.321 41.371 42.510 0.304 0.000 2.024 19 c HN 0.568 nan 8.230 nan 0.000 0.605 20 H N 1.738 120.598 119.070 -0.351 0.000 2.426 20 H HA -0.221 4.331 4.556 -0.007 0.000 0.298 20 H C 2.406 177.438 175.328 -0.494 0.000 1.107 20 H CA 1.615 57.256 56.048 -0.678 0.000 1.298 20 H CB -0.040 29.422 29.762 -0.499 0.000 1.377 20 H HN 0.690 nan 8.280 nan 0.000 0.519 21 Q N 0.698 120.307 119.800 -0.318 0.000 2.226 21 Q HA -0.176 4.160 4.340 -0.007 0.000 0.204 21 Q C 0.668 176.528 176.000 -0.234 0.000 0.975 21 Q CA 1.504 57.116 55.803 -0.318 0.000 0.866 21 Q CB -0.318 28.123 28.738 -0.495 0.000 0.915 21 Q HN 0.662 nan 8.270 nan 0.000 0.440 22 Y N 1.119 121.413 120.300 -0.010 0.000 2.493 22 Y HA 0.150 4.697 4.550 -0.005 0.000 0.275 22 Y C -0.408 175.506 175.900 0.024 0.000 1.183 22 Y CA -0.580 57.527 58.100 0.011 0.000 1.258 22 Y CB 0.441 38.908 38.460 0.011 0.000 1.108 22 Y HN 0.069 nan 8.280 nan 0.000 0.521 23 D N 0.835 121.298 120.400 0.106 0.000 2.835 23 D HA -0.173 4.463 4.640 -0.007 0.000 0.230 23 D C -0.882 175.527 176.300 0.182 0.000 1.130 23 D CA 0.732 54.864 54.000 0.219 0.000 0.738 23 D CB -1.392 39.540 40.800 0.220 0.000 1.090 23 D HN 0.388 nan 8.370 nan 0.000 0.433 24 L N 0.625 121.852 121.223 0.006 0.000 2.401 24 L HA 0.260 4.596 4.340 -0.007 0.000 0.263 24 L C 0.350 177.280 176.870 0.100 0.000 1.004 24 L CA -0.696 54.183 54.840 0.064 0.000 0.881 24 L CB 0.802 42.937 42.059 0.128 0.000 1.219 24 L HN -0.106 nan 8.230 nan 0.000 0.441 25 Y N 1.378 121.759 120.300 0.134 0.000 2.458 25 Y HA 0.239 4.786 4.550 -0.006 0.000 0.256 25 Y C 0.468 176.571 175.900 0.339 0.000 1.159 25 Y CA -0.960 57.241 58.100 0.167 0.000 1.261 25 Y CB -0.099 38.262 38.460 -0.164 0.000 1.119 25 Y HN 0.407 nan 8.280 nan 0.000 0.524 26 F N 0.641 120.706 119.950 0.190 0.000 2.943 26 F HA -0.312 4.210 4.527 -0.008 0.000 0.258 26 F C 0.721 176.523 175.800 0.004 0.000 0.995 26 F CA 0.547 58.586 58.000 0.065 0.000 0.896 26 F CB -1.166 37.858 39.000 0.040 0.000 0.821 26 F HN 0.268 nan 8.300 nan 0.000 0.828 27 D N 0.573 121.022 120.400 0.081 0.000 2.355 27 D HA -0.074 4.562 4.640 -0.007 0.000 0.218 27 D C 1.997 178.281 176.300 -0.026 0.000 1.004 27 D CA 0.982 55.002 54.000 0.033 0.000 0.880 27 D CB 0.059 40.862 40.800 0.004 0.000 0.911 27 D HN 0.634 nan 8.370 nan 0.000 0.528 28 E N 0.833 121.010 120.200 -0.039 0.000 2.371 28 E HA -0.052 4.294 4.350 -0.007 0.000 0.194 28 E C 2.140 178.742 176.600 0.003 0.000 1.012 28 E CA 0.192 56.560 56.400 -0.052 0.000 0.860 28 E CB -0.433 29.266 29.700 -0.001 0.000 0.811 28 E HN 0.073 nan 8.360 nan 0.000 0.502 29 V N 1.876 121.777 119.914 -0.023 0.000 2.278 29 V HA -0.274 3.842 4.120 -0.007 0.000 0.251 29 V C 2.578 178.684 176.094 0.021 0.000 1.062 29 V CA 2.447 64.703 62.300 -0.074 0.000 1.038 29 V CB -0.995 30.575 31.823 -0.422 0.000 0.646 29 V HN 0.389 nan 8.190 nan 0.000 0.447 30 T N -0.901 113.635 114.554 -0.030 0.000 3.035 30 T HA -0.093 4.253 4.350 -0.007 0.000 0.268 30 T C 1.516 176.168 174.700 -0.079 0.000 1.109 30 T CA 1.474 63.557 62.100 -0.027 0.000 1.119 30 T CB -0.655 68.197 68.868 -0.026 0.000 0.900 30 T HN 0.659 nan 8.240 nan 0.000 0.503 31 N N -0.463 118.126 118.700 -0.186 0.000 2.459 31 N HA 0.011 4.747 4.740 -0.007 0.000 0.181 31 N C 0.223 175.459 175.510 -0.457 0.000 1.046 31 N CA 0.642 53.473 53.050 -0.366 0.000 0.904 31 N CB 0.002 38.157 38.487 -0.553 0.000 0.964 31 N HN 0.371 nan 8.380 nan 0.000 0.444 32 F N 0.448 120.380 119.950 -0.029 0.000 2.668 32 F HA 0.223 4.747 4.527 -0.006 0.000 0.297 32 F C 0.747 176.550 175.800 0.005 0.000 1.124 32 F CA -0.411 57.584 58.000 -0.008 0.000 1.353 32 F CB -0.381 38.619 39.000 -0.000 0.000 0.992 32 F HN -0.099 nan 8.300 nan 0.000 0.524 33 N N 0.875 119.627 118.700 0.088 0.000 2.741 33 N HA -0.247 4.489 4.740 -0.007 0.000 0.251 33 N C -0.441 175.103 175.510 0.056 0.000 1.112 33 N CA 0.391 53.474 53.050 0.054 0.000 0.750 33 N CB -1.353 37.171 38.487 0.061 0.000 1.119 33 N HN 0.335 nan 8.380 nan 0.000 0.561 34 I N 0.869 121.495 120.570 0.093 0.000 2.342 34 I HA 0.136 4.302 4.170 -0.007 0.000 0.291 34 I C 0.580 176.717 176.117 0.032 0.000 1.010 34 I CA -0.756 60.595 61.300 0.086 0.000 1.308 34 I CB 0.996 39.110 38.000 0.189 0.000 1.400 34 I HN -0.081 nan 8.210 nan 0.000 0.488 35 K N 7.065 127.428 120.400 -0.062 0.000 2.379 35 K HA 0.282 4.598 4.320 -0.007 0.000 0.284 35 K C -0.243 176.429 176.600 0.120 0.000 1.044 35 K CA -0.036 56.213 56.287 -0.063 0.000 0.974 35 K CB 0.824 33.129 32.500 -0.326 0.000 0.962 35 K HN 0.578 nan 8.250 nan 0.000 0.474 36 R N 2.665 123.244 120.500 0.133 0.000 2.621 36 R HA 0.190 4.526 4.340 -0.007 0.000 0.284 36 R C -0.680 175.731 176.300 0.185 0.000 0.998 36 R CA -0.747 55.481 56.100 0.213 0.000 0.895 36 R CB 1.250 31.640 30.300 0.149 0.000 1.195 36 R HN 0.557 nan 8.270 nan 0.000 0.450 37 N N 1.325 120.154 118.700 0.214 0.000 2.407 37 N HA -0.068 4.668 4.740 -0.007 0.000 0.250 37 N C -0.221 175.382 175.510 0.156 0.000 1.236 37 N CA 0.437 53.583 53.050 0.161 0.000 0.879 37 N CB 0.867 39.423 38.487 0.116 0.000 1.088 37 N HN 0.630 nan 8.380 nan 0.000 0.450 38 S N 1.171 116.950 115.700 0.132 0.000 2.560 38 S HA 0.077 4.543 4.470 -0.007 0.000 0.284 38 S C 0.511 175.197 174.600 0.144 0.000 1.327 38 S CA -0.316 57.957 58.200 0.121 0.000 1.055 38 S CB 0.579 63.842 63.200 0.104 0.000 0.868 38 S HN 0.609 nan 8.310 nan 0.000 0.506 39 K N 0.303 120.792 120.400 0.149 0.000 3.472 39 K HA -0.221 4.095 4.320 -0.007 0.000 0.315 39 K C 0.084 176.875 176.600 0.318 0.000 1.320 39 K CA 0.947 57.348 56.287 0.190 0.000 0.962 39 K CB -1.955 30.643 32.500 0.164 0.000 1.251 39 K HN 0.959 nan 8.250 nan 0.000 0.443 40 D N 0.734 121.319 120.400 0.308 0.000 2.837 40 D HA -0.138 4.498 4.640 -0.007 0.000 0.230 40 D C -0.761 175.756 176.300 0.363 0.000 1.152 40 D CA 1.355 55.596 54.000 0.403 0.000 0.736 40 D CB -0.483 40.685 40.800 0.612 0.000 1.084 40 D HN 0.344 nan 8.370 nan 0.000 0.429 41 D N -0.549 119.984 120.400 0.221 0.000 2.372 41 D HA 0.057 4.693 4.640 -0.007 0.000 0.243 41 D C 1.310 177.671 176.300 0.100 0.000 1.121 41 D CA -0.391 53.656 54.000 0.078 0.000 0.898 41 D CB 0.356 41.139 40.800 -0.028 0.000 1.202 41 D HN 0.019 nan 8.370 nan 0.000 0.428 42 F N 1.325 121.179 119.950 -0.161 0.000 2.060 42 F HA -0.127 4.397 4.527 -0.006 0.000 0.295 42 F C 0.960 176.613 175.800 -0.245 0.000 1.120 42 F CA 1.235 59.184 58.000 -0.086 0.000 1.205 42 F CB -0.092 38.894 39.000 -0.023 0.000 0.986 42 F HN 0.236 nan 8.300 nan 0.000 0.470 43 Q N 0.341 119.845 119.800 -0.492 0.000 2.377 43 Q HA 0.490 4.826 4.340 -0.007 0.000 0.249 43 Q C 0.107 175.529 176.000 -0.963 0.000 1.005 43 Q CA 0.078 55.377 55.803 -0.840 0.000 0.912 43 Q CB 1.063 29.318 28.738 -0.805 0.000 1.223 43 Q HN 0.413 nan 8.270 nan 0.000 0.459 44 G N 0.858 109.169 108.800 -0.814 0.000 3.135 44 G HA2 0.162 4.118 3.960 -0.007 0.000 0.278 44 G HA3 0.162 4.118 3.960 -0.007 0.000 0.278 44 G C -0.138 174.668 174.900 -0.158 0.000 1.302 44 G CA -0.492 44.275 45.100 -0.556 0.000 0.880 44 G HN 0.600 nan 8.290 nan 0.000 0.574 45 D N -0.278 120.236 120.400 0.191 0.000 2.264 45 D HA -0.074 4.562 4.640 -0.007 0.000 0.208 45 D C 1.368 177.851 176.300 0.306 0.000 0.966 45 D CA 0.840 55.067 54.000 0.378 0.000 0.864 45 D CB 0.192 41.147 40.800 0.258 0.000 0.933 45 D HN 0.209 nan 8.370 nan 0.000 0.499 46 K N 0.031 120.565 120.400 0.224 0.000 2.214 46 K HA 0.308 4.624 4.320 -0.007 0.000 0.201 46 K C 1.095 177.801 176.600 0.177 0.000 1.049 46 K CA -0.039 56.367 56.287 0.197 0.000 0.978 46 K CB 1.365 34.006 32.500 0.234 0.000 0.842 46 K HN 0.273 nan 8.250 nan 0.000 0.474 47 I N -0.914 119.748 120.570 0.152 0.000 2.918 47 I HA 0.427 4.593 4.170 -0.007 0.000 0.301 47 I C -2.172 173.851 176.117 -0.157 0.000 1.312 47 I CA -0.855 60.468 61.300 0.038 0.000 1.007 47 I CB 2.280 40.252 38.000 -0.047 0.000 1.281 47 I HN -0.004 nan 8.210 nan 0.000 0.440 48 A N 7.230 129.894 122.820 -0.261 0.000 2.491 48 A HA 0.648 4.964 4.320 -0.007 0.000 0.293 48 A C -1.849 175.284 177.584 -0.752 0.000 1.047 48 A CA -0.332 51.278 52.037 -0.711 0.000 0.735 48 A CB 1.225 19.655 19.000 -0.951 0.000 1.281 48 A HN 0.723 nan 8.150 nan 0.000 0.398 49 I N 1.936 121.949 120.570 -0.929 0.000 2.441 49 I HA 0.782 4.948 4.170 -0.007 0.000 0.295 49 I C -1.662 173.839 176.117 -1.027 0.000 0.994 49 I CA -1.056 59.838 61.300 -0.677 0.000 1.144 49 I CB 1.056 38.831 38.000 -0.376 0.000 1.314 49 I HN 0.537 nan 8.210 nan 0.000 0.445 50 F N 6.972 126.775 119.950 -0.245 0.000 2.427 50 F HA 0.400 4.923 4.527 -0.006 0.000 0.348 50 F C -0.850 174.910 175.800 -0.067 0.000 1.125 50 F CA -0.532 57.361 58.000 -0.179 0.000 0.989 50 F CB 0.892 39.886 39.000 -0.011 0.000 1.165 50 F HN 0.252 nan 8.300 nan 0.000 0.442 51 Y N 1.794 122.245 120.300 0.252 0.000 2.393 51 Y HA 0.194 4.741 4.550 -0.006 0.000 0.338 51 Y C 0.745 176.801 175.900 0.260 0.000 1.029 51 Y CA -1.180 57.044 58.100 0.207 0.000 1.239 51 Y CB 0.112 38.664 38.460 0.154 0.000 1.170 51 Y HN 0.618 nan 8.280 nan 0.000 0.515 52 D N 2.344 123.026 120.400 0.470 0.000 2.740 52 D HA -0.157 4.479 4.640 -0.007 0.000 0.231 52 D C -2.453 174.125 176.300 0.464 0.000 1.194 52 D CA -0.035 54.261 54.000 0.493 0.000 0.673 52 D CB -0.195 40.834 40.800 0.382 0.000 0.995 52 D HN 0.302 nan 8.370 nan 0.000 0.411 53 P HA 0.424 nan 4.420 nan 0.000 0.274 53 P C 1.149 178.701 177.300 0.420 0.000 1.237 53 P CA 0.733 64.054 63.100 0.368 0.000 0.793 53 P CB 1.077 32.946 31.700 0.282 0.000 0.977 54 G N 1.694 110.634 108.800 0.233 0.000 2.509 54 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.259 54 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.259 54 G C -0.472 174.572 174.900 0.239 0.000 1.169 54 G CA 0.387 45.578 45.100 0.151 0.000 0.953 54 G HN 0.740 nan 8.290 nan 0.000 0.563 55 E N -0.704 119.758 120.200 0.436 0.000 3.711 55 E HA 0.409 4.755 4.350 -0.007 0.000 0.267 55 E C -0.674 176.001 176.600 0.125 0.000 1.198 55 E CA -0.531 56.032 56.400 0.271 0.000 1.150 55 E CB -0.168 29.649 29.700 0.195 0.000 1.297 55 E HN 0.317 nan 8.360 nan 0.000 0.399 56 F N 1.725 121.600 119.950 -0.124 0.000 2.608 56 F HA 0.126 4.649 4.527 -0.006 0.000 0.380 56 F C -1.818 173.887 175.800 -0.159 0.000 1.083 56 F CA -1.177 56.524 58.000 -0.498 0.000 1.266 56 F CB 0.239 38.609 39.000 -1.051 0.000 1.076 56 F HN 0.206 nan 8.300 nan 0.000 0.574 57 P HA 0.264 nan 4.420 nan 0.000 0.264 57 P C -0.956 176.550 177.300 0.344 0.000 1.193 57 P CA 0.426 63.562 63.100 0.059 0.000 0.763 57 P CB 0.701 32.284 31.700 -0.195 0.000 0.810 58 A N 3.361 126.357 122.820 0.292 0.000 2.566 58 A HA 0.597 4.913 4.320 -0.007 0.000 0.290 58 A C -1.850 175.910 177.584 0.293 0.000 1.071 58 A CA -0.582 51.738 52.037 0.472 0.000 0.658 58 A CB 0.705 19.991 19.000 0.478 0.000 1.285 58 A HN 0.358 nan 8.150 nan 0.000 0.427 59 L N 1.130 122.568 121.223 0.357 0.000 2.276 59 L HA 0.477 4.813 4.340 -0.007 0.000 0.286 59 L C -1.156 175.817 176.870 0.172 0.000 1.024 59 L CA -0.574 54.264 54.840 -0.004 0.000 0.826 59 L CB 1.139 42.910 42.059 -0.479 0.000 1.211 59 L HN 0.550 nan 8.230 nan 0.000 0.422 60 L N 2.588 123.940 121.223 0.215 0.000 2.292 60 L HA 0.318 4.654 4.340 -0.007 0.000 0.284 60 L C 0.614 177.631 176.870 0.245 0.000 1.065 60 L CA 0.406 55.379 54.840 0.222 0.000 0.806 60 L CB 1.631 43.782 42.059 0.154 0.000 1.175 60 L HN 0.502 nan 8.230 nan 0.000 0.431 61 S N 3.255 119.049 115.700 0.157 0.000 2.505 61 S HA 0.262 4.728 4.470 -0.007 0.000 0.276 61 S C 1.104 175.659 174.600 -0.075 0.000 1.274 61 S CA -0.469 57.671 58.200 -0.099 0.000 1.053 61 S CB 0.244 63.375 63.200 -0.116 0.000 0.919 61 S HN 0.584 nan 8.310 nan 0.000 0.490 62 L N 3.650 124.797 121.223 -0.128 0.000 2.599 62 L HA 0.204 4.540 4.340 -0.007 0.000 0.230 62 L C 0.724 177.553 176.870 -0.068 0.000 1.141 62 L CA 0.048 54.850 54.840 -0.064 0.000 0.877 62 L CB -0.454 41.574 42.059 -0.052 0.000 1.009 62 L HN 0.757 nan 8.230 nan 0.000 0.447 63 K N 0.512 120.851 120.400 -0.102 0.000 3.339 63 K HA -0.177 4.139 4.320 -0.007 0.000 0.299 63 K C 0.063 176.618 176.600 -0.075 0.000 1.270 63 K CA 1.078 57.318 56.287 -0.078 0.000 0.875 63 K CB -1.689 30.787 32.500 -0.041 0.000 1.298 63 K HN 0.614 nan 8.250 nan 0.000 0.485 64 D N -2.235 118.105 120.400 -0.099 0.000 2.651 64 D HA 0.320 4.956 4.640 -0.007 0.000 0.280 64 D C 0.984 177.226 176.300 -0.098 0.000 1.496 64 D CA 0.387 54.341 54.000 -0.076 0.000 0.792 64 D CB -0.014 40.755 40.800 -0.051 0.000 1.144 64 D HN 0.262 nan 8.370 nan 0.000 0.470 65 G N 0.253 108.959 108.800 -0.158 0.000 2.234 65 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.235 65 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.235 65 G C 0.251 175.000 174.900 -0.252 0.000 0.997 65 G CA 0.022 45.017 45.100 -0.175 0.000 0.623 65 G HN 0.347 nan 8.290 nan 0.000 0.514 66 K N -0.263 119.992 120.400 -0.242 0.000 2.168 66 K HA 0.767 5.083 4.320 -0.007 0.000 0.239 66 K C -0.696 175.697 176.600 -0.345 0.000 0.999 66 K CA -0.559 55.617 56.287 -0.185 0.000 0.900 66 K CB 1.030 33.501 32.500 -0.049 0.000 1.111 66 K HN 0.234 nan 8.250 nan 0.000 0.452 67 Y N -0.218 120.090 120.300 0.013 0.000 2.570 67 Y HA 0.391 4.938 4.550 -0.006 0.000 0.345 67 Y C -0.083 175.826 175.900 0.014 0.000 1.014 67 Y CA -0.972 57.131 58.100 0.005 0.000 1.063 67 Y CB 1.963 40.416 38.460 -0.013 0.000 1.272 67 Y HN 0.333 nan 8.280 nan 0.000 0.477 68 K N 1.732 122.250 120.400 0.196 0.000 2.463 68 K HA 0.406 4.722 4.320 -0.007 0.000 0.255 68 K C -1.519 175.135 176.600 0.089 0.000 0.942 68 K CA -0.722 55.635 56.287 0.117 0.000 0.814 68 K CB 0.966 33.519 32.500 0.089 0.000 1.122 68 K HN 0.490 nan 8.250 nan 0.000 0.425 69 K N 2.821 123.250 120.400 0.047 0.000 2.350 69 K HA 0.188 4.504 4.320 -0.007 0.000 0.279 69 K C -0.266 176.355 176.600 0.034 0.000 1.027 69 K CA -0.195 56.083 56.287 -0.014 0.000 0.969 69 K CB 0.874 33.353 32.500 -0.034 0.000 0.954 69 K HN 0.426 nan 8.250 nan 0.000 0.474 70 R N 2.741 123.269 120.500 0.046 0.000 2.393 70 R HA 0.061 4.397 4.340 -0.007 0.000 0.315 70 R C -0.619 175.723 176.300 0.069 0.000 0.952 70 R CA -0.467 55.681 56.100 0.081 0.000 0.842 70 R CB 0.585 30.961 30.300 0.126 0.000 1.163 70 R HN 0.703 nan 8.270 nan 0.000 0.450 71 N N 3.129 121.870 118.700 0.067 0.000 2.688 71 N HA -0.221 4.515 4.740 -0.007 0.000 0.258 71 N C 0.416 175.943 175.510 0.029 0.000 1.016 71 N CA 1.812 54.900 53.050 0.064 0.000 0.747 71 N CB -1.055 37.486 38.487 0.089 0.000 0.895 71 N HN 1.070 nan 8.380 nan 0.000 0.543 72 G N -1.650 107.162 108.800 0.020 0.000 2.217 72 G HA2 -0.107 3.849 3.960 -0.007 0.000 0.246 72 G HA3 -0.107 3.849 3.960 -0.007 0.000 0.246 72 G C 1.806 176.664 174.900 -0.071 0.000 0.990 72 G CA 0.918 46.020 45.100 0.004 0.000 0.627 72 G HN 1.777 nan 8.290 nan 0.000 0.522 73 G N -1.842 106.886 108.800 -0.121 0.000 2.708 73 G HA2 0.017 3.973 3.960 -0.007 0.000 0.229 73 G HA3 0.017 3.973 3.960 -0.007 0.000 0.229 73 G C 1.075 175.877 174.900 -0.164 0.000 1.236 73 G CA 2.160 47.072 45.100 -0.313 0.000 0.749 73 G HN 2.381 nan 8.290 nan 0.000 0.515 74 V N -2.886 116.960 119.914 -0.114 0.000 2.876 74 V HA 0.793 4.909 4.120 -0.007 0.000 0.312 74 V C -0.950 175.035 176.094 -0.181 0.000 1.085 74 V CA -1.164 61.114 62.300 -0.035 0.000 0.945 74 V CB 1.949 33.861 31.823 0.148 0.000 1.017 74 V HN 0.111 nan 8.190 nan 0.000 0.428 75 P HA -0.234 nan 4.420 nan 0.000 0.216 75 P C 1.338 178.451 177.300 -0.312 0.000 1.150 75 P CA 1.884 64.641 63.100 -0.571 0.000 0.843 75 P CB 0.133 31.389 31.700 -0.740 0.000 0.787 76 Q N -0.590 119.065 119.800 -0.242 0.000 2.500 76 Q HA -0.101 4.235 4.340 -0.007 0.000 0.213 76 Q C 0.843 176.614 176.000 -0.382 0.000 0.974 76 Q CA 1.228 56.778 55.803 -0.422 0.000 0.918 76 Q CB -0.391 28.237 28.738 -0.183 0.000 0.980 76 Q HN 0.280 nan 8.270 nan 0.000 0.505 77 E N 0.531 120.618 120.200 -0.189 0.000 2.601 77 E HA 0.245 4.591 4.350 -0.007 0.000 0.219 77 E C 0.322 176.891 176.600 -0.053 0.000 0.964 77 E CA 0.296 56.638 56.400 -0.095 0.000 1.050 77 E CB 0.995 30.707 29.700 0.020 0.000 1.068 77 E HN 0.381 nan 8.360 nan 0.000 0.496 78 G N 1.132 109.890 108.800 -0.070 0.000 2.504 78 G HA2 0.141 4.097 3.960 -0.007 0.000 0.288 78 G HA3 0.141 4.097 3.960 -0.007 0.000 0.288 78 G C -0.037 175.021 174.900 0.262 0.000 1.182 78 G CA -0.402 44.722 45.100 0.039 0.000 0.894 78 G HN -0.034 nan 8.290 nan 0.000 0.521 79 N N 0.898 119.764 118.700 0.276 0.000 2.457 79 N HA 0.076 4.812 4.740 -0.007 0.000 0.250 79 N C 0.932 176.621 175.510 0.298 0.000 0.982 79 N CA -0.652 52.540 53.050 0.237 0.000 0.941 79 N CB 1.500 40.067 38.487 0.132 0.000 1.120 79 N HN 0.250 nan 8.380 nan 0.000 0.505 80 I N 3.829 124.501 120.570 0.169 0.000 2.394 80 I HA -0.165 4.001 4.170 -0.007 0.000 0.251 80 I C 1.752 177.803 176.117 -0.110 0.000 1.136 80 I CA 1.649 62.822 61.300 -0.213 0.000 1.425 80 I CB -0.226 37.501 38.000 -0.455 0.000 1.079 80 I HN 0.517 nan 8.210 nan 0.000 0.425 81 T N 0.869 115.403 114.554 -0.034 0.000 2.746 81 T HA -0.115 4.231 4.350 -0.007 0.000 0.267 81 T C 2.000 176.684 174.700 -0.026 0.000 1.039 81 T CA 2.031 64.105 62.100 -0.044 0.000 1.142 81 T CB -0.325 68.533 68.868 -0.017 0.000 0.866 81 T HN 0.323 nan 8.240 nan 0.000 0.444 82 I N 0.383 120.970 120.570 0.030 0.000 2.226 82 I HA -0.200 3.966 4.170 -0.007 0.000 0.245 82 I C 2.505 178.650 176.117 0.046 0.000 1.100 82 I CA 1.504 62.830 61.300 0.042 0.000 1.374 82 I CB -0.374 37.672 38.000 0.076 0.000 1.057 82 I HN 0.299 nan 8.210 nan 0.000 0.413 83 H N 1.497 120.558 119.070 -0.015 0.000 2.293 83 H HA -0.143 4.409 4.556 -0.007 0.000 0.300 83 H C 2.112 177.361 175.328 -0.131 0.000 1.082 83 H CA 1.867 57.870 56.048 -0.074 0.000 1.308 83 H CB -0.347 29.375 29.762 -0.065 0.000 1.375 83 H HN 0.167 nan 8.280 nan 0.000 0.495 84 L N -0.012 120.974 121.223 -0.395 0.000 2.083 84 L HA -0.204 4.132 4.340 -0.007 0.000 0.209 84 L C 2.721 179.459 176.870 -0.219 0.000 1.083 84 L CA 1.552 56.143 54.840 -0.415 0.000 0.752 84 L CB -0.500 41.368 42.059 -0.318 0.000 0.899 84 L HN 0.446 nan 8.230 nan 0.000 0.433 85 Q N -0.282 119.430 119.800 -0.147 0.000 2.050 85 Q HA -0.185 4.151 4.340 -0.007 0.000 0.202 85 Q C 2.249 178.194 176.000 -0.092 0.000 0.980 85 Q CA 1.169 56.914 55.803 -0.096 0.000 0.840 85 Q CB 0.021 28.723 28.738 -0.061 0.000 0.898 85 Q HN 0.291 nan 8.270 nan 0.000 0.424 86 K N 0.131 120.479 120.400 -0.087 0.000 2.211 86 K HA -0.119 4.197 4.320 -0.007 0.000 0.203 86 K C 1.782 178.325 176.600 -0.096 0.000 1.050 86 K CA 0.735 56.984 56.287 -0.063 0.000 0.945 86 K CB -0.298 32.197 32.500 -0.008 0.000 0.732 86 K HN 0.165 nan 8.250 nan 0.000 0.451 87 F N 2.570 122.313 119.950 -0.345 0.000 2.084 87 F HA -0.164 4.358 4.527 -0.007 0.000 0.296 87 F C 2.082 177.705 175.800 -0.295 0.000 1.111 87 F CA 1.324 59.095 58.000 -0.382 0.000 1.224 87 F CB -0.377 38.257 39.000 -0.609 0.000 0.991 87 F HN -0.045 nan 8.300 nan 0.000 0.471 88 I N -1.293 119.156 120.570 -0.202 0.000 2.208 88 I HA -0.245 3.921 4.170 -0.007 0.000 0.245 88 I C 1.977 177.944 176.117 -0.249 0.000 1.097 88 I CA 1.888 63.038 61.300 -0.250 0.000 1.363 88 I CB -1.058 36.864 38.000 -0.130 0.000 1.051 88 I HN 0.235 nan 8.210 nan 0.000 0.413 89 E N 1.764 121.857 120.200 -0.179 0.000 2.031 89 E HA -0.212 4.134 4.350 -0.007 0.000 0.193 89 E C 2.031 178.541 176.600 -0.150 0.000 0.994 89 E CA 1.925 58.247 56.400 -0.131 0.000 0.800 89 E CB -0.312 29.339 29.700 -0.082 0.000 0.752 89 E HN 0.633 nan 8.360 nan 0.000 0.447 90 N N 0.345 118.938 118.700 -0.177 0.000 2.094 90 N HA -0.199 4.537 4.740 -0.007 0.000 0.191 90 N C 1.790 177.176 175.510 -0.207 0.000 1.023 90 N CA 0.606 53.566 53.050 -0.150 0.000 0.857 90 N CB -0.062 38.339 38.487 -0.142 0.000 1.013 90 N HN -0.008 nan 8.380 nan 0.000 0.426 91 L N 1.413 122.376 121.223 -0.434 0.000 2.046 91 L HA -0.159 4.177 4.340 -0.007 0.000 0.208 91 L C 1.621 178.365 176.870 -0.210 0.000 1.077 91 L CA 1.701 56.242 54.840 -0.498 0.000 0.747 91 L CB -0.487 41.100 42.059 -0.786 0.000 0.896 91 L HN 0.129 nan 8.230 nan 0.000 0.432 92 D N -0.862 119.428 120.400 -0.183 0.000 2.117 92 D HA -0.198 4.438 4.640 -0.007 0.000 0.198 92 D C 2.138 178.406 176.300 -0.053 0.000 0.982 92 D CA 0.971 54.906 54.000 -0.109 0.000 0.828 92 D CB -0.081 40.657 40.800 -0.103 0.000 0.967 92 D HN 0.268 nan 8.370 nan 0.000 0.464 93 K N 0.520 120.894 120.400 -0.044 0.000 2.057 93 K HA -0.090 4.226 4.320 -0.007 0.000 0.207 93 K C 2.114 178.734 176.600 0.034 0.000 1.049 93 K CA 0.905 57.189 56.287 -0.006 0.000 0.931 93 K CB -0.054 32.443 32.500 -0.006 0.000 0.714 93 K HN 0.106 nan 8.250 nan 0.000 0.440 94 I N -1.260 119.351 120.570 0.070 0.000 2.406 94 I HA -0.132 4.034 4.170 -0.007 0.000 0.249 94 I C 0.518 176.757 176.117 0.202 0.000 1.122 94 I CA 0.653 62.031 61.300 0.129 0.000 1.431 94 I CB 0.260 38.388 38.000 0.213 0.000 1.087 94 I HN 0.109 nan 8.210 nan 0.000 0.424 95 Y N 0.658 120.969 120.300 0.019 0.000 2.412 95 Y HA 0.210 4.756 4.550 -0.006 0.000 0.339 95 Y C -2.309 173.564 175.900 -0.044 0.000 1.151 95 Y CA -1.628 56.453 58.100 -0.033 0.000 1.355 95 Y CB 1.027 39.445 38.460 -0.069 0.000 1.120 95 Y HN -0.128 nan 8.280 nan 0.000 0.529 96 P HA -0.249 nan 4.420 nan 0.000 0.213 96 P C -0.227 176.882 177.300 -0.319 0.000 1.176 96 P CA 1.371 64.343 63.100 -0.213 0.000 0.919 96 P CB 0.101 31.714 31.700 -0.144 0.000 0.791 97 N N 0.568 118.960 118.700 -0.514 0.000 1.628 97 N HA -0.208 4.528 4.740 -0.007 0.000 0.321 97 N C 0.983 176.383 175.510 -0.183 0.000 1.268 97 N CA 0.401 53.193 53.050 -0.430 0.000 0.886 97 N CB 0.118 38.119 38.487 -0.810 0.000 1.182 97 N HN 0.075 nan 8.380 nan 0.000 0.495 98 R N 1.872 122.329 120.500 -0.072 0.000 2.240 98 R HA -0.056 4.280 4.340 -0.007 0.000 0.203 98 R C 1.112 177.453 176.300 0.068 0.000 1.011 98 R CA 0.749 56.856 56.100 0.011 0.000 1.007 98 R CB -0.167 30.130 30.300 -0.005 0.000 0.911 98 R HN 0.742 nan 8.270 nan 0.000 0.468 99 N N -0.571 118.162 118.700 0.055 0.000 2.270 99 N HA -0.043 4.693 4.740 -0.007 0.000 0.198 99 N C 0.092 175.670 175.510 0.112 0.000 1.117 99 N CA -0.435 52.654 53.050 0.066 0.000 0.845 99 N CB -0.095 38.413 38.487 0.035 0.000 0.980 99 N HN -0.102 nan 8.380 nan 0.000 0.486 100 F N 3.408 123.354 119.950 -0.005 0.000 2.579 100 F HA -0.099 4.424 4.527 -0.007 0.000 0.397 100 F C 0.855 176.670 175.800 0.025 0.000 1.027 100 F CA -0.152 57.875 58.000 0.044 0.000 1.217 100 F CB 0.645 39.704 39.000 0.099 0.000 0.986 100 F HN 0.187 nan 8.300 nan 0.000 0.551 101 S N 3.070 118.477 115.700 -0.488 0.000 2.819 101 S HA 0.431 4.897 4.470 -0.007 0.000 0.249 101 S C 0.663 174.859 174.600 -0.674 0.000 1.030 101 S CA -0.114 57.792 58.200 -0.491 0.000 1.052 101 S CB -0.301 62.781 63.200 -0.197 0.000 1.017 101 S HN 0.873 nan 8.310 nan 0.000 0.576 102 G N 1.590 109.661 108.800 -1.215 0.000 2.531 102 G HA2 0.640 4.596 3.960 -0.007 0.000 0.253 102 G HA3 0.640 4.596 3.960 -0.007 0.000 0.253 102 G C -0.416 174.033 174.900 -0.752 0.000 1.439 102 G CA -1.105 43.552 45.100 -0.739 0.000 1.056 102 G HN 0.401 nan 8.290 nan 0.000 0.555 103 I N 1.165 121.522 120.570 -0.355 0.000 2.325 103 I HA 0.366 4.532 4.170 -0.007 0.000 0.291 103 I C 0.773 176.808 176.117 -0.138 0.000 1.019 103 I CA -0.124 60.993 61.300 -0.305 0.000 1.302 103 I CB 1.288 39.076 38.000 -0.353 0.000 1.401 103 I HN 0.381 nan 8.210 nan 0.000 0.485 104 G N 6.103 114.691 108.800 -0.353 0.000 2.347 104 G HA2 0.546 4.502 3.960 -0.007 0.000 0.314 104 G HA3 0.546 4.502 3.960 -0.007 0.000 0.314 104 G C -0.757 174.193 174.900 0.085 0.000 1.126 104 G CA -0.287 44.573 45.100 -0.400 0.000 0.929 104 G HN 0.360 nan 8.290 nan 0.000 0.441 105 V N 4.701 124.768 119.914 0.256 0.000 2.334 105 V HA 0.312 4.428 4.120 -0.007 0.000 0.281 105 V C 0.111 176.455 176.094 0.418 0.000 1.016 105 V CA -0.609 61.869 62.300 0.296 0.000 0.832 105 V CB 1.265 33.203 31.823 0.191 0.000 0.999 105 V HN 0.642 nan 8.190 nan 0.000 0.439 106 I N 4.063 124.857 120.570 0.374 0.000 2.301 106 I HA 0.266 4.432 4.170 -0.007 0.000 0.292 106 I C -0.091 176.247 176.117 0.369 0.000 1.046 106 I CA -0.019 61.482 61.300 0.334 0.000 1.282 106 I CB 0.901 38.868 38.000 -0.055 0.000 1.409 106 I HN 0.515 nan 8.210 nan 0.000 0.484 107 D N 7.725 128.352 120.400 0.379 0.000 2.485 107 D HA 0.198 4.834 4.640 -0.007 0.000 0.221 107 D C -1.295 175.242 176.300 0.395 0.000 1.112 107 D CA -0.203 53.998 54.000 0.334 0.000 0.911 107 D CB 0.408 41.320 40.800 0.187 0.000 1.019 107 D HN 0.203 nan 8.370 nan 0.000 0.516 108 F N 2.538 122.626 119.950 0.230 0.000 2.499 108 F HA 0.363 4.886 4.527 -0.006 0.000 0.333 108 F C 0.185 175.943 175.800 -0.071 0.000 1.138 108 F CA -0.725 57.265 58.000 -0.015 0.000 0.945 108 F CB 1.529 40.330 39.000 -0.332 0.000 1.181 108 F HN 0.210 nan 8.300 nan 0.000 0.435 109 E N 4.289 124.030 120.200 -0.764 0.000 2.676 109 E HA 0.157 4.503 4.350 -0.007 0.000 0.222 109 E C 1.380 177.529 176.600 -0.752 0.000 0.968 109 E CA -0.092 55.951 56.400 -0.596 0.000 1.090 109 E CB 0.556 30.125 29.700 -0.219 0.000 1.066 109 E HN 0.671 nan 8.360 nan 0.000 0.496 110 R N 1.056 120.795 120.500 -1.268 0.000 2.120 110 R HA -0.043 4.293 4.340 -0.007 0.000 0.234 110 R C 0.691 176.723 176.300 -0.447 0.000 1.123 110 R CA 1.455 57.137 56.100 -0.698 0.000 0.975 110 R CB 0.070 30.071 30.300 -0.498 0.000 0.866 110 R HN 0.268 nan 8.270 nan 0.000 0.446 111 W N -1.112 119.848 121.300 -0.567 0.000 3.025 111 W HA 0.507 5.163 4.660 -0.007 0.000 0.343 111 W C -1.261 175.202 176.519 -0.094 0.000 1.246 111 W CA -1.205 55.985 57.345 -0.257 0.000 1.178 111 W CB 0.618 29.952 29.460 -0.210 0.000 1.463 111 W HN -0.316 nan 8.180 nan 0.000 0.578 112 R N 1.374 122.163 120.500 0.482 0.000 2.664 112 R HA 0.309 4.645 4.340 -0.007 0.000 0.286 112 R C -1.479 175.236 176.300 0.691 0.000 0.967 112 R CA -1.686 54.701 56.100 0.478 0.000 0.933 112 R CB 2.639 33.053 30.300 0.189 0.000 1.146 112 R HN 0.118 nan 8.270 nan 0.000 0.468 113 P HA -0.057 nan 4.420 nan 0.000 0.230 113 P C 0.095 177.678 177.300 0.471 0.000 1.158 113 P CA 0.991 64.396 63.100 0.508 0.000 0.769 113 P CB 0.369 32.384 31.700 0.526 0.000 0.807 114 I N 0.271 121.096 120.570 0.426 0.000 2.304 114 I HA 0.093 4.259 4.170 -0.007 0.000 0.291 114 I C 1.601 177.870 176.117 0.253 0.000 1.018 114 I CA -1.447 60.049 61.300 0.326 0.000 1.260 114 I CB -0.105 38.049 38.000 0.256 0.000 1.390 114 I HN -0.176 nan 8.210 nan 0.000 0.475 115 F N 6.885 126.891 119.950 0.094 0.000 2.063 115 F HA -0.276 4.247 4.527 -0.006 0.000 0.298 115 F C 2.586 178.213 175.800 -0.288 0.000 1.105 115 F CA 2.069 59.965 58.000 -0.173 0.000 1.215 115 F CB -0.144 38.797 39.000 -0.100 0.000 0.972 115 F HN 0.563 nan 8.300 nan 0.000 0.483 116 R N 0.298 120.741 120.500 -0.096 0.000 2.127 116 R HA -0.174 4.162 4.340 -0.007 0.000 0.238 116 R C 1.423 177.296 176.300 -0.712 0.000 1.134 116 R CA 1.610 57.543 56.100 -0.278 0.000 0.975 116 R CB -0.334 29.941 30.300 -0.043 0.000 0.865 116 R HN 0.462 nan 8.270 nan 0.000 0.447 117 Q N 0.485 119.868 119.800 -0.696 0.000 2.265 117 Q HA 0.089 4.425 4.340 -0.007 0.000 0.217 117 Q C -0.764 174.447 176.000 -1.316 0.000 0.916 117 Q CA -0.048 54.999 55.803 -1.260 0.000 0.948 117 Q CB 0.310 28.799 28.738 -0.415 0.000 1.020 117 Q HN 0.217 nan 8.270 nan 0.000 0.462 118 N N 0.732 118.692 118.700 -1.233 0.000 2.626 118 N HA 0.167 4.903 4.740 -0.007 0.000 0.242 118 N C -1.088 173.975 175.510 -0.745 0.000 1.005 118 N CA -0.073 52.525 53.050 -0.754 0.000 0.905 118 N CB 0.879 39.043 38.487 -0.539 0.000 1.128 118 N HN 0.178 nan 8.380 nan 0.000 0.512 119 W N 0.276 121.465 121.300 -0.184 0.000 2.869 119 W HA 0.503 5.159 4.660 -0.006 0.000 0.345 119 W C 1.144 177.598 176.519 -0.108 0.000 1.191 119 W CA -0.377 56.871 57.345 -0.162 0.000 1.104 119 W CB 0.250 29.597 29.460 -0.189 0.000 1.471 119 W HN 0.547 nan 8.180 nan 0.000 0.612 120 G N 1.980 110.883 108.800 0.172 0.000 2.651 120 G HA2 -0.442 3.514 3.960 -0.007 0.000 0.315 120 G HA3 -0.442 3.514 3.960 -0.007 0.000 0.315 120 G C 0.671 175.608 174.900 0.061 0.000 1.258 120 G CA 1.198 46.352 45.100 0.090 0.000 1.002 120 G HN 0.699 nan 8.290 nan 0.000 0.551 121 N N 0.927 119.663 118.700 0.060 0.000 2.571 121 N HA 0.145 4.881 4.740 -0.007 0.000 0.189 121 N C 1.878 177.433 175.510 0.073 0.000 1.154 121 N CA 1.936 55.028 53.050 0.070 0.000 0.907 121 N CB -0.154 38.374 38.487 0.070 0.000 0.977 121 N HN 0.661 nan 8.380 nan 0.000 0.449 122 M N -0.758 118.875 119.600 0.054 0.000 2.516 122 M HA 0.162 4.638 4.480 -0.007 0.000 0.259 122 M C 1.929 178.249 176.300 0.033 0.000 1.146 122 M CA 0.188 55.553 55.300 0.109 0.000 1.122 122 M CB 0.159 32.770 32.600 0.020 0.000 1.341 122 M HN 0.045 nan 8.290 nan 0.000 0.478 123 K N 1.464 121.817 120.400 -0.079 0.000 2.211 123 K HA -0.185 4.131 4.320 -0.007 0.000 0.204 123 K C 1.760 178.232 176.600 -0.212 0.000 1.047 123 K CA 1.156 57.336 56.287 -0.179 0.000 0.935 123 K CB -0.126 32.302 32.500 -0.120 0.000 0.728 123 K HN 0.186 nan 8.250 nan 0.000 0.452 124 I N 1.320 121.747 120.570 -0.238 0.000 2.423 124 I HA -0.267 3.899 4.170 -0.007 0.000 0.254 124 I C 1.292 177.174 176.117 -0.393 0.000 1.151 124 I CA 1.743 62.816 61.300 -0.378 0.000 1.421 124 I CB -0.184 37.407 38.000 -0.682 0.000 1.079 124 I HN 0.259 nan 8.210 nan 0.000 0.431 125 H N 0.035 118.990 119.070 -0.191 0.000 2.423 125 H HA -0.061 4.491 4.556 -0.007 0.000 0.297 125 H C 2.158 177.346 175.328 -0.234 0.000 1.075 125 H CA 1.448 57.392 56.048 -0.172 0.000 1.342 125 H CB -0.089 29.586 29.762 -0.145 0.000 1.395 125 H HN 0.316 nan 8.280 nan 0.000 0.530 126 K N 0.292 120.493 120.400 -0.331 0.000 2.025 126 K HA -0.092 4.224 4.320 -0.007 0.000 0.207 126 K C 1.733 178.278 176.600 -0.091 0.000 1.049 126 K CA 1.190 57.186 56.287 -0.485 0.000 0.933 126 K CB 0.073 32.075 32.500 -0.832 0.000 0.714 126 K HN 0.249 nan 8.250 nan 0.000 0.438 127 N N 0.798 119.435 118.700 -0.104 0.000 2.166 127 N HA -0.167 4.569 4.740 -0.007 0.000 0.186 127 N C 1.594 177.118 175.510 0.024 0.000 1.019 127 N CA 1.054 54.083 53.050 -0.034 0.000 0.856 127 N CB -0.374 38.075 38.487 -0.062 0.000 0.993 127 N HN 0.100 nan 8.380 nan 0.000 0.426 128 F N 1.681 121.565 119.950 -0.109 0.000 2.146 128 F HA -0.068 4.455 4.527 -0.007 0.000 0.298 128 F C 2.308 178.099 175.800 -0.015 0.000 1.096 128 F CA 0.928 58.881 58.000 -0.078 0.000 1.275 128 F CB -0.152 38.781 39.000 -0.111 0.000 1.008 128 F HN -0.085 nan 8.300 nan 0.000 0.480 129 S N 0.818 116.675 115.700 0.262 0.000 2.368 129 S HA -0.181 4.285 4.470 -0.007 0.000 0.225 129 S C 2.105 176.752 174.600 0.078 0.000 1.030 129 S CA 1.669 59.995 58.200 0.210 0.000 0.999 129 S CB -0.496 62.896 63.200 0.320 0.000 0.844 129 S HN 0.386 nan 8.310 nan 0.000 0.459 130 I N 1.705 122.333 120.570 0.096 0.000 2.202 130 I HA -0.183 3.983 4.170 -0.007 0.000 0.242 130 I C 1.977 178.070 176.117 -0.039 0.000 1.091 130 I CA 1.118 62.450 61.300 0.054 0.000 1.368 130 I CB -0.392 37.658 38.000 0.084 0.000 1.058 130 I HN 0.153 nan 8.210 nan 0.000 0.410 131 D N 0.842 121.178 120.400 -0.107 0.000 2.149 131 D HA -0.152 4.484 4.640 -0.007 0.000 0.198 131 D C 2.338 178.495 176.300 -0.239 0.000 0.990 131 D CA 1.215 55.105 54.000 -0.184 0.000 0.839 131 D CB -0.247 40.390 40.800 -0.272 0.000 0.948 131 D HN 0.306 nan 8.370 nan 0.000 0.460 132 L N 0.288 121.343 121.223 -0.280 0.000 2.017 132 L HA -0.157 4.179 4.340 -0.007 0.000 0.208 132 L C 2.561 179.307 176.870 -0.206 0.000 1.073 132 L CA 0.770 55.454 54.840 -0.261 0.000 0.745 132 L CB -0.433 41.505 42.059 -0.201 0.000 0.894 132 L HN -0.045 nan 8.230 nan 0.000 0.432 133 V N -0.277 119.552 119.914 -0.142 0.000 2.358 133 V HA -0.269 3.847 4.120 -0.007 0.000 0.246 133 V C 2.624 178.605 176.094 -0.188 0.000 1.047 133 V CA 1.810 64.025 62.300 -0.140 0.000 1.035 133 V CB -0.727 31.095 31.823 -0.002 0.000 0.658 133 V HN 0.448 nan 8.190 nan 0.000 0.452 134 R N 0.751 121.182 120.500 -0.116 0.000 2.083 134 R HA -0.191 4.145 4.340 -0.007 0.000 0.237 134 R C 2.162 178.361 176.300 -0.168 0.000 1.137 134 R CA 2.090 58.132 56.100 -0.097 0.000 0.951 134 R CB -0.322 29.946 30.300 -0.054 0.000 0.851 134 R HN 0.515 nan 8.270 nan 0.000 0.434 135 N N 0.641 119.226 118.700 -0.191 0.000 2.364 135 N HA -0.191 4.545 4.740 -0.007 0.000 0.183 135 N C 1.362 176.708 175.510 -0.274 0.000 1.022 135 N CA 1.263 54.193 53.050 -0.200 0.000 0.883 135 N CB -0.115 38.256 38.487 -0.193 0.000 0.965 135 N HN 0.506 nan 8.380 nan 0.000 0.438 136 E N -0.305 119.651 120.200 -0.406 0.000 2.250 136 E HA -0.053 4.293 4.350 -0.007 0.000 0.192 136 E C -0.283 175.744 176.600 -0.954 0.000 0.986 136 E CA 0.515 56.520 56.400 -0.659 0.000 0.849 136 E CB 0.272 29.495 29.700 -0.794 0.000 0.797 136 E HN 0.355 nan 8.360 nan 0.000 0.482 137 H N -0.640 118.143 119.070 -0.477 0.000 2.429 137 H HA 0.202 4.753 4.556 -0.007 0.000 0.231 137 H C -2.177 172.953 175.328 -0.330 0.000 1.416 137 H CA -1.908 53.746 56.048 -0.656 0.000 1.443 137 H CB 1.217 29.980 29.762 -1.664 0.000 1.591 137 H HN 0.145 nan 8.280 nan 0.000 0.507 138 P HA -0.148 nan 4.420 nan 0.000 0.218 138 P C 1.659 178.986 177.300 0.046 0.000 1.146 138 P CA 1.589 64.669 63.100 -0.033 0.000 0.813 138 P CB 0.237 31.910 31.700 -0.045 0.000 0.778 139 T N -6.878 107.729 114.554 0.089 0.000 3.088 139 T HA -0.040 4.306 4.350 -0.007 0.000 0.259 139 T C 0.458 175.336 174.700 0.296 0.000 1.122 139 T CA -0.131 62.068 62.100 0.165 0.000 1.095 139 T CB -0.567 68.400 68.868 0.165 0.000 0.930 139 T HN -0.102 nan 8.240 nan 0.000 0.508 140 W N 4.420 125.738 121.300 0.030 0.000 2.126 140 W HA 0.380 5.036 4.660 -0.007 0.000 0.346 140 W C 0.874 177.395 176.519 0.004 0.000 1.279 140 W CA -1.975 55.373 57.345 0.005 0.000 1.259 140 W CB 0.109 29.576 29.460 0.010 0.000 1.133 140 W HN 0.405 nan 8.180 nan 0.000 0.592 141 N N 0.499 119.300 118.700 0.168 0.000 2.405 141 N HA 0.204 4.940 4.740 -0.007 0.000 0.269 141 N C 0.896 176.468 175.510 0.103 0.000 1.249 141 N CA -0.752 52.353 53.050 0.091 0.000 0.974 141 N CB 1.176 39.674 38.487 0.019 0.000 1.204 141 N HN 0.414 nan 8.380 nan 0.000 0.565 142 K N 0.411 120.851 120.400 0.067 0.000 2.009 142 K HA -0.177 4.139 4.320 -0.007 0.000 0.210 142 K C 0.933 177.569 176.600 0.060 0.000 1.049 142 K CA 1.243 57.570 56.287 0.066 0.000 0.929 142 K CB -0.156 32.371 32.500 0.045 0.000 0.714 142 K HN 0.514 nan 8.250 nan 0.000 0.440 146 E N 1.506 121.772 120.200 0.110 0.000 2.077 146 E HA -0.183 4.163 4.350 -0.007 0.000 0.193 146 E C 2.080 178.681 176.600 0.000 0.000 0.989 146 E CA 1.593 58.043 56.400 0.083 0.000 0.800 146 E CB 0.129 29.890 29.700 0.101 0.000 0.746 146 E HN 0.289 nan 8.360 nan 0.000 0.452 147 L N 1.530 122.756 121.223 0.006 0.000 2.017 147 L HA -0.183 4.153 4.340 -0.007 0.000 0.208 147 L C 2.310 179.151 176.870 -0.048 0.000 1.073 147 L CA 2.050 56.870 54.840 -0.034 0.000 0.745 147 L CB -0.516 41.520 42.059 -0.040 0.000 0.894 147 L HN -0.006 nan 8.230 nan 0.000 0.432 148 E N -0.302 119.921 120.200 0.039 0.000 2.106 148 E HA -0.117 4.229 4.350 -0.007 0.000 0.192 148 E C 2.061 178.653 176.600 -0.013 0.000 0.984 148 E CA 1.349 57.801 56.400 0.087 0.000 0.806 148 E CB -0.288 29.612 29.700 0.334 0.000 0.750 148 E HN 0.535 nan 8.360 nan 0.000 0.458 149 A N -0.094 122.683 122.820 -0.072 0.000 1.898 149 A HA -0.142 4.174 4.320 -0.007 0.000 0.216 149 A C 2.435 179.693 177.584 -0.544 0.000 1.181 149 A CA 1.864 53.789 52.037 -0.187 0.000 0.620 149 A CB -1.030 17.908 19.000 -0.102 0.000 0.819 149 A HN 0.328 nan 8.150 nan 0.000 0.442 150 S N -0.436 114.752 115.700 -0.854 0.000 2.368 150 S HA -0.213 4.253 4.470 -0.007 0.000 0.225 150 S C 2.139 176.499 174.600 -0.400 0.000 1.030 150 S CA 1.931 59.429 58.200 -1.169 0.000 0.999 150 S CB -0.342 62.441 63.200 -0.694 0.000 0.844 150 S HN 0.600 nan 8.310 nan 0.000 0.459 151 K N 0.405 120.674 120.400 -0.219 0.000 2.009 151 K HA -0.135 4.181 4.320 -0.007 0.000 0.210 151 K C 2.420 178.985 176.600 -0.057 0.000 1.049 151 K CA 1.459 57.686 56.287 -0.099 0.000 0.929 151 K CB -0.209 32.257 32.500 -0.058 0.000 0.714 151 K HN 0.331 nan 8.250 nan 0.000 0.440 152 R N -0.530 119.957 120.500 -0.021 0.000 2.075 152 R HA -0.128 4.208 4.340 -0.007 0.000 0.232 152 R C 2.345 178.705 176.300 0.101 0.000 1.126 152 R CA 1.634 57.783 56.100 0.082 0.000 0.963 152 R CB -0.499 29.845 30.300 0.074 0.000 0.858 152 R HN 0.251 nan 8.270 nan 0.000 0.435 153 F N 2.314 122.199 119.950 -0.107 0.000 2.095 153 F HA -0.194 4.329 4.527 -0.007 0.000 0.298 153 F C 1.967 177.706 175.800 -0.101 0.000 1.104 153 F CA 1.656 59.592 58.000 -0.107 0.000 1.232 153 F CB -0.035 38.914 39.000 -0.085 0.000 0.987 153 F HN -0.028 nan 8.300 nan 0.000 0.475 154 E N 0.121 120.301 120.200 -0.034 0.000 2.106 154 E HA -0.250 4.096 4.350 -0.007 0.000 0.192 154 E C 2.173 178.630 176.600 -0.238 0.000 0.984 154 E CA 1.206 57.546 56.400 -0.101 0.000 0.806 154 E CB -0.269 29.454 29.700 0.039 0.000 0.750 154 E HN 0.442 nan 8.360 nan 0.000 0.458 155 K N 0.521 120.787 120.400 -0.223 0.000 2.002 155 K HA -0.188 4.128 4.320 -0.007 0.000 0.209 155 K C 1.788 178.118 176.600 -0.450 0.000 1.048 155 K CA 1.483 57.548 56.287 -0.369 0.000 0.930 155 K CB -0.120 32.129 32.500 -0.419 0.000 0.714 155 K HN 0.108 nan 8.250 nan 0.000 0.438 156 Y N 0.009 120.206 120.300 -0.172 0.000 2.420 156 Y HA 0.079 4.625 4.550 -0.007 0.000 0.292 156 Y C 2.238 178.119 175.900 -0.030 0.000 1.119 156 Y CA 0.661 58.755 58.100 -0.010 0.000 1.229 156 Y CB -0.142 38.319 38.460 0.002 0.000 1.026 156 Y HN 0.204 nan 8.280 nan 0.000 0.554 157 A N 0.670 123.296 122.820 -0.323 0.000 1.902 157 A HA -0.231 4.085 4.320 -0.007 0.000 0.217 157 A C 2.275 179.867 177.584 0.014 0.000 1.181 157 A CA 1.898 53.689 52.037 -0.410 0.000 0.623 157 A CB -0.665 17.756 19.000 -0.965 0.000 0.818 157 A HN 0.449 nan 8.150 nan 0.000 0.443 158 R N -1.762 118.618 120.500 -0.200 0.000 2.073 158 R HA -0.153 4.183 4.340 -0.007 0.000 0.234 158 R C 1.966 178.147 176.300 -0.198 0.000 1.134 158 R CA 1.864 57.665 56.100 -0.498 0.000 0.952 158 R CB -0.529 29.138 30.300 -1.055 0.000 0.850 158 R HN 0.420 nan 8.270 nan 0.000 0.433 159 F N 0.753 120.561 119.950 -0.236 0.000 2.095 159 F HA -0.164 4.360 4.527 -0.007 0.000 0.298 159 F C 1.584 177.367 175.800 -0.029 0.000 1.104 159 F CA 1.432 59.340 58.000 -0.153 0.000 1.232 159 F CB -0.541 38.356 39.000 -0.172 0.000 0.987 159 F HN -0.029 nan 8.300 nan 0.000 0.475 160 F N -0.052 119.879 119.950 -0.032 0.000 2.102 160 F HA -0.221 4.303 4.527 -0.007 0.000 0.298 160 F C 2.565 178.397 175.800 0.053 0.000 1.105 160 F CA 1.747 59.709 58.000 -0.064 0.000 1.239 160 F CB -0.780 38.297 39.000 0.129 0.000 0.991 160 F HN -0.049 nan 8.300 nan 0.000 0.474 161 M N -0.746 119.076 119.600 0.370 0.000 2.175 161 M HA -0.201 4.275 4.480 -0.007 0.000 0.264 161 M C 2.189 178.660 176.300 0.284 0.000 1.063 161 M CA 1.580 57.087 55.300 0.345 0.000 1.119 161 M CB -0.444 32.269 32.600 0.189 0.000 1.377 161 M HN 0.137 nan 8.290 nan 0.000 0.415 162 E N 0.191 120.505 120.200 0.190 0.000 2.047 162 E HA -0.182 4.164 4.350 -0.007 0.000 0.191 162 E C 1.916 178.487 176.600 -0.048 0.000 0.987 162 E CA 0.956 57.440 56.400 0.141 0.000 0.799 162 E CB 0.251 30.023 29.700 0.121 0.000 0.752 162 E HN 0.317 nan 8.360 nan 0.000 0.449 163 E N -0.121 119.933 120.200 -0.244 0.000 2.150 163 E HA -0.126 4.220 4.350 -0.007 0.000 0.193 163 E C 2.137 178.521 176.600 -0.359 0.000 0.985 163 E CA 1.201 57.379 56.400 -0.370 0.000 0.814 163 E CB -0.304 28.983 29.700 -0.688 0.000 0.752 163 E HN 0.268 nan 8.360 nan 0.000 0.466 164 T N 1.811 116.162 114.554 -0.339 0.000 2.746 164 T HA -0.132 4.214 4.350 -0.007 0.000 0.267 164 T C 1.898 176.258 174.700 -0.566 0.000 1.039 164 T CA 0.770 62.523 62.100 -0.579 0.000 1.142 164 T CB -0.213 68.404 68.868 -0.419 0.000 0.866 164 T HN 0.024 nan 8.240 nan 0.000 0.444 165 L N 1.143 122.209 121.223 -0.262 0.000 2.056 165 L HA 0.046 4.382 4.340 -0.007 0.000 0.207 165 L C 2.208 178.930 176.870 -0.246 0.000 1.078 165 L CA 1.765 56.463 54.840 -0.236 0.000 0.749 165 L CB -0.452 41.612 42.059 0.008 0.000 0.901 165 L HN 0.079 nan 8.230 nan 0.000 0.433 166 K N -1.014 119.281 120.400 -0.175 0.000 2.097 166 K HA -0.187 4.129 4.320 -0.007 0.000 0.206 166 K C 1.957 178.447 176.600 -0.183 0.000 1.049 166 K CA 1.477 57.681 56.287 -0.139 0.000 0.933 166 K CB -0.386 32.050 32.500 -0.106 0.000 0.717 166 K HN 0.218 nan 8.250 nan 0.000 0.442 167 L N 0.900 121.970 121.223 -0.255 0.000 2.109 167 L HA -0.033 4.303 4.340 -0.007 0.000 0.207 167 L C 2.142 178.883 176.870 -0.215 0.000 1.086 167 L CA 1.580 56.289 54.840 -0.219 0.000 0.760 167 L CB -0.640 41.268 42.059 -0.252 0.000 0.910 167 L HN 0.089 nan 8.230 nan 0.000 0.437 168 A N -0.491 122.104 122.820 -0.375 0.000 1.902 168 A HA -0.216 4.100 4.320 -0.007 0.000 0.217 168 A C 2.321 179.549 177.584 -0.592 0.000 1.181 168 A CA 1.908 53.531 52.037 -0.691 0.000 0.623 168 A CB -0.463 17.658 19.000 -1.464 0.000 0.818 168 A HN 0.500 nan 8.150 nan 0.000 0.443 169 K N -0.492 119.661 120.400 -0.412 0.000 2.155 169 K HA -0.084 4.232 4.320 -0.007 0.000 0.203 169 K C 2.140 178.759 176.600 0.032 0.000 1.052 169 K CA 1.358 57.628 56.287 -0.028 0.000 0.948 169 K CB -0.071 32.444 32.500 0.027 0.000 0.728 169 K HN 0.496 nan 8.250 nan 0.000 0.448 170 K N 0.831 121.207 120.400 -0.040 0.000 2.062 170 K HA -0.105 4.211 4.320 -0.007 0.000 0.205 170 K C 1.899 178.504 176.600 0.008 0.000 1.051 170 K CA 1.771 58.049 56.287 -0.015 0.000 0.941 170 K CB 0.092 32.564 32.500 -0.046 0.000 0.719 170 K HN 0.201 nan 8.250 nan 0.000 0.440 171 T N -2.235 112.319 114.554 -0.001 0.000 3.067 171 T HA 0.131 4.477 4.350 -0.007 0.000 0.257 171 T C 0.767 175.529 174.700 0.103 0.000 1.105 171 T CA 0.055 62.168 62.100 0.021 0.000 1.104 171 T CB 0.157 69.010 68.868 -0.026 0.000 0.925 171 T HN -0.020 nan 8.240 nan 0.000 0.498 172 R N 0.610 121.239 120.500 0.215 0.000 2.681 172 R HA 0.434 4.770 4.340 -0.007 0.000 0.277 172 R C 0.777 177.283 176.300 0.345 0.000 1.563 172 R CA -0.229 56.089 56.100 0.363 0.000 1.673 172 R CB 0.367 31.102 30.300 0.725 0.000 1.258 172 R HN 0.242 nan 8.270 nan 0.000 0.650 173 K N 0.082 120.592 120.400 0.184 0.000 2.281 173 K HA -0.189 4.127 4.320 -0.007 0.000 0.203 173 K C 0.815 177.472 176.600 0.094 0.000 1.046 173 K CA 1.264 57.630 56.287 0.131 0.000 0.938 173 K CB 0.274 32.817 32.500 0.072 0.000 0.737 173 K HN 0.398 nan 8.250 nan 0.000 0.458 174 Q N 0.035 119.871 119.800 0.061 0.000 2.392 174 Q HA 0.160 4.496 4.340 -0.007 0.000 0.203 174 Q C 0.257 176.181 176.000 -0.126 0.000 0.917 174 Q CA -0.229 55.560 55.803 -0.023 0.000 0.939 174 Q CB 0.649 29.365 28.738 -0.036 0.000 1.063 174 Q HN 0.215 nan 8.270 nan 0.000 0.516 175 A N 0.979 123.713 122.820 -0.144 0.000 2.271 175 A HA 0.277 4.593 4.320 -0.007 0.000 0.288 175 A C -0.644 176.734 177.584 -0.343 0.000 1.094 175 A CA -0.541 51.224 52.037 -0.452 0.000 0.828 175 A CB 0.574 19.139 19.000 -0.725 0.000 1.091 175 A HN -0.015 nan 8.150 nan 0.000 0.493 176 D N 0.616 120.750 120.400 -0.443 0.000 2.427 176 D HA 0.358 4.994 4.640 -0.007 0.000 0.226 176 D C -1.207 174.938 176.300 -0.258 0.000 1.076 176 D CA 0.426 54.291 54.000 -0.225 0.000 0.849 176 D CB 0.592 41.285 40.800 -0.177 0.000 1.052 176 D HN 0.479 nan 8.370 nan 0.000 0.515 177 W N 1.446 122.767 121.300 0.036 0.000 2.448 177 W HA 0.638 5.294 4.660 -0.007 0.000 0.339 177 W C 0.807 177.350 176.519 0.040 0.000 1.124 177 W CA -0.415 56.963 57.345 0.057 0.000 1.262 177 W CB 2.034 31.524 29.460 0.049 0.000 1.251 177 W HN 0.359 nan 8.180 nan 0.000 0.597 178 G N 0.820 109.817 108.800 0.328 0.000 2.632 178 G HA2 0.427 4.383 3.960 -0.007 0.000 0.292 178 G HA3 0.427 4.383 3.960 -0.007 0.000 0.292 178 G C -2.482 172.527 174.900 0.181 0.000 1.465 178 G CA -1.012 44.220 45.100 0.220 0.000 0.824 178 G HN 0.277 nan 8.290 nan 0.000 0.509 179 Y N 0.406 120.836 120.300 0.216 0.000 2.313 179 Y HA 0.390 4.936 4.550 -0.007 0.000 0.332 179 Y C 0.613 176.677 175.900 0.275 0.000 1.071 179 Y CA -0.234 58.019 58.100 0.255 0.000 1.169 179 Y CB 1.273 39.815 38.460 0.136 0.000 1.192 179 Y HN 0.631 nan 8.280 nan 0.000 0.487 180 Y N 2.567 123.015 120.300 0.247 0.000 2.712 180 Y HA 0.256 4.802 4.550 -0.007 0.000 0.333 180 Y C 1.205 177.093 175.900 -0.021 0.000 1.225 180 Y CA 1.222 59.299 58.100 -0.039 0.000 1.499 180 Y CB 0.353 38.676 38.460 -0.228 0.000 1.288 180 Y HN 0.882 nan 8.280 nan 0.000 0.575 181 G N 3.184 111.284 108.800 -1.167 0.000 2.284 181 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.247 181 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.247 181 G C -0.329 173.758 174.900 -1.353 0.000 1.012 181 G CA 0.187 44.501 45.100 -1.310 0.000 0.618 181 G HN 0.696 nan 8.290 nan 0.000 0.521 182 Y N 2.749 122.674 120.300 -0.626 0.000 2.310 182 Y HA 0.537 5.084 4.550 -0.006 0.000 0.326 182 Y C -1.631 174.049 175.900 -0.366 0.000 1.151 182 Y CA -1.984 55.880 58.100 -0.393 0.000 1.195 182 Y CB 1.447 39.974 38.460 0.112 0.000 1.210 182 Y HN 0.022 nan 8.280 nan 0.000 0.483 183 P HA 0.126 nan 4.420 nan 0.000 0.284 183 P C -1.280 175.760 177.300 -0.433 0.000 1.253 183 P CA -0.275 62.708 63.100 -0.196 0.000 0.800 183 P CB 0.966 32.477 31.700 -0.315 0.000 0.961 184 Y N 0.745 120.874 120.300 -0.284 0.000 2.298 184 Y HA 0.189 4.734 4.550 -0.007 0.000 0.329 184 Y C 1.790 177.315 175.900 -0.626 0.000 1.293 184 Y CA 0.018 57.755 58.100 -0.604 0.000 1.388 184 Y CB 0.635 38.569 38.460 -0.877 0.000 1.309 184 Y HN 0.533 nan 8.280 nan 0.000 0.544 185 c N -0.257 117.953 118.600 -0.650 0.000 3.060 185 c HA 0.233 4.799 4.570 -0.007 0.000 0.548 185 c C -0.110 173.830 174.090 -0.249 0.000 1.317 185 c CA -0.353 55.762 56.329 -0.358 0.000 2.592 185 c CB -0.861 41.529 42.510 -0.201 0.000 3.519 185 c HN 0.872 nan 8.230 nan 0.000 0.524 186 F N 3.232 123.222 119.950 0.066 0.000 3.071 186 F HA -0.094 4.428 4.527 -0.007 0.000 0.295 186 F C 0.140 175.922 175.800 -0.031 0.000 0.919 186 F CA 0.821 58.819 58.000 -0.002 0.000 1.050 186 F CB -2.742 36.236 39.000 -0.037 0.000 1.040 186 F HN 0.633 nan 8.300 nan 0.000 0.692 187 N N -0.473 118.278 118.700 0.085 0.000 2.448 187 N HA 0.535 5.271 4.740 -0.007 0.000 0.274 187 N C 0.773 176.310 175.510 0.045 0.000 1.239 187 N CA -0.605 52.476 53.050 0.052 0.000 0.982 187 N CB 0.457 38.960 38.487 0.027 0.000 1.199 187 N HN 0.101 nan 8.380 nan 0.000 0.576 188 M N -1.245 118.374 119.600 0.032 0.000 2.212 188 M HA -0.182 4.294 4.480 -0.007 0.000 0.193 188 M C -0.553 175.757 176.300 0.016 0.000 0.493 188 M CA 0.441 55.758 55.300 0.027 0.000 0.427 188 M CB -2.829 29.795 32.600 0.041 0.000 1.120 188 M HN 0.860 nan 8.290 nan 0.000 0.929 189 S N -0.825 114.873 115.700 -0.003 0.000 2.759 189 S HA 0.823 5.289 4.470 -0.007 0.000 0.310 189 S C -1.263 173.308 174.600 -0.048 0.000 1.123 189 S CA -0.921 57.257 58.200 -0.036 0.000 0.959 189 S CB 2.174 65.330 63.200 -0.073 0.000 1.172 189 S HN 0.206 nan 8.310 nan 0.000 0.539 190 P HA -0.134 nan 4.420 nan 0.000 0.214 190 P C 0.238 177.503 177.300 -0.057 0.000 1.163 190 P CA 1.663 64.725 63.100 -0.063 0.000 0.889 190 P CB -0.340 31.312 31.700 -0.081 0.000 0.790 191 N N -1.029 117.626 118.700 -0.075 0.000 2.279 191 N HA 0.065 4.801 4.740 -0.007 0.000 0.226 191 N C 0.002 175.484 175.510 -0.046 0.000 1.126 191 N CA 0.039 53.054 53.050 -0.059 0.000 0.846 191 N CB -0.309 38.136 38.487 -0.069 0.000 1.050 191 N HN 0.100 nan 8.380 nan 0.000 0.502 192 N N 0.231 118.908 118.700 -0.039 0.000 2.605 192 N HA 0.066 4.802 4.740 -0.007 0.000 0.265 192 N C -1.443 174.062 175.510 -0.008 0.000 1.625 192 N CA -0.206 52.833 53.050 -0.019 0.000 0.862 192 N CB -0.126 38.351 38.487 -0.016 0.000 1.415 192 N HN -0.048 nan 8.380 nan 0.000 0.513 193 L N 1.727 122.945 121.223 -0.008 0.000 2.533 193 L HA 0.388 4.724 4.340 -0.007 0.000 0.239 193 L C -0.602 176.273 176.870 0.008 0.000 1.376 193 L CA -0.171 54.669 54.840 -0.000 0.000 1.240 193 L CB -0.599 41.458 42.059 -0.004 0.000 1.487 193 L HN 0.202 nan 8.230 nan 0.000 0.419 194 V N -1.352 118.570 119.914 0.013 0.000 3.206 194 V HA 0.601 4.717 4.120 -0.007 0.000 0.305 194 V C -2.376 173.731 176.094 0.023 0.000 1.257 194 V CA -1.492 60.818 62.300 0.018 0.000 1.057 194 V CB 1.380 33.212 31.823 0.015 0.000 1.075 194 V HN -0.014 nan 8.190 nan 0.000 0.443 195 P HA -0.030 nan 4.420 nan 0.000 0.217 195 P C 0.510 177.823 177.300 0.021 0.000 1.150 195 P CA 0.956 64.072 63.100 0.027 0.000 0.832 195 P CB 0.154 31.871 31.700 0.029 0.000 0.787 196 E N -0.122 120.090 120.200 0.019 0.000 2.465 196 E HA -0.032 4.314 4.350 -0.007 0.000 0.260 196 E C -0.371 176.240 176.600 0.018 0.000 0.980 196 E CA -0.380 56.029 56.400 0.016 0.000 0.927 196 E CB 0.190 29.900 29.700 0.016 0.000 0.934 196 E HN 0.098 nan 8.360 nan 0.000 0.459 197 c N 3.944 122.552 118.600 0.013 0.000 2.700 197 c HA -0.008 4.558 4.570 -0.007 0.000 0.397 197 c C 0.618 174.731 174.090 0.039 0.000 1.301 197 c CA -0.456 55.885 56.329 0.021 0.000 2.219 197 c CB -0.047 42.463 42.510 -0.001 0.000 2.699 197 c HN 0.804 nan 8.230 nan 0.000 0.669 198 D N 0.408 120.861 120.400 0.090 0.000 2.458 198 D HA 0.082 4.718 4.640 -0.007 0.000 0.243 198 D C 0.922 177.237 176.300 0.025 0.000 1.146 198 D CA -0.029 54.021 54.000 0.084 0.000 0.877 198 D CB 0.847 41.751 40.800 0.174 0.000 1.176 198 D HN 0.283 nan 8.370 nan 0.000 0.461 199 V N 3.329 123.217 119.914 -0.044 0.000 2.407 199 V HA -0.252 3.864 4.120 -0.007 0.000 0.248 199 V C 2.319 178.191 176.094 -0.370 0.000 1.055 199 V CA 2.196 64.380 62.300 -0.194 0.000 1.049 199 V CB -0.672 31.054 31.823 -0.162 0.000 0.662 199 V HN 0.753 nan 8.190 nan 0.000 0.455 200 T N 0.321 114.790 114.554 -0.142 0.000 2.788 200 T HA -0.142 4.204 4.350 -0.007 0.000 0.268 200 T C 2.047 176.788 174.700 0.068 0.000 1.044 200 T CA 1.514 63.592 62.100 -0.037 0.000 1.139 200 T CB -0.377 68.544 68.868 0.088 0.000 0.867 200 T HN 0.580 nan 8.240 nan 0.000 0.454 201 A N 1.313 124.221 122.820 0.146 0.000 1.930 201 A HA -0.010 4.306 4.320 -0.007 0.000 0.217 201 A C 2.332 180.017 177.584 0.167 0.000 1.175 201 A CA 1.319 53.514 52.037 0.264 0.000 0.627 201 A CB -0.648 18.600 19.000 0.413 0.000 0.815 201 A HN 0.437 nan 8.150 nan 0.000 0.443 202 M N -1.289 118.345 119.600 0.056 0.000 2.086 202 M HA -0.192 4.284 4.480 -0.007 0.000 0.261 202 M C 2.071 178.481 176.300 0.184 0.000 1.067 202 M CA 1.910 57.252 55.300 0.070 0.000 1.116 202 M CB -0.673 31.931 32.600 0.007 0.000 1.348 202 M HN 0.622 nan 8.290 nan 0.000 0.407 203 H N -0.664 118.481 119.070 0.124 0.000 2.387 203 H HA -0.120 4.433 4.556 -0.006 0.000 0.299 203 H C 1.904 177.316 175.328 0.139 0.000 1.090 203 H CA 1.065 57.183 56.048 0.117 0.000 1.332 203 H CB 0.010 29.835 29.762 0.106 0.000 1.386 203 H HN 0.481 nan 8.280 nan 0.000 0.516 204 E N 0.509 120.881 120.200 0.285 0.000 2.150 204 E HA -0.123 4.223 4.350 -0.007 0.000 0.193 204 E C 1.845 178.594 176.600 0.248 0.000 0.985 204 E CA 0.457 57.010 56.400 0.255 0.000 0.814 204 E CB 0.131 29.989 29.700 0.264 0.000 0.752 204 E HN 0.414 nan 8.360 nan 0.000 0.466 205 N N 1.185 120.041 118.700 0.259 0.000 2.188 205 N HA -0.132 4.604 4.740 -0.007 0.000 0.184 205 N C 1.201 176.878 175.510 0.278 0.000 1.018 205 N CA 0.963 54.197 53.050 0.307 0.000 0.858 205 N CB -0.187 38.449 38.487 0.247 0.000 0.989 205 N HN 0.155 nan 8.380 nan 0.000 0.426 206 D N 0.863 121.392 120.400 0.215 0.000 2.149 206 D HA -0.104 4.532 4.640 -0.007 0.000 0.198 206 D C 1.227 177.616 176.300 0.149 0.000 0.990 206 D CA 1.027 55.130 54.000 0.171 0.000 0.839 206 D CB 0.030 40.920 40.800 0.149 0.000 0.948 206 D HN 0.145 nan 8.370 nan 0.000 0.460 207 K N -0.141 120.352 120.400 0.155 0.000 2.444 207 K HA 0.172 4.488 4.320 -0.007 0.000 0.193 207 K C 1.151 177.824 176.600 0.122 0.000 1.024 207 K CA -0.062 56.314 56.287 0.147 0.000 1.077 207 K CB 0.114 32.714 32.500 0.167 0.000 0.833 207 K HN 0.249 nan 8.250 nan 0.000 0.517 208 M N 0.536 120.117 119.600 -0.032 0.000 2.637 208 M HA 0.058 4.534 4.480 -0.007 0.000 0.286 208 M C 0.637 176.432 176.300 -0.842 0.000 1.246 208 M CA -0.045 54.922 55.300 -0.555 0.000 0.978 208 M CB 0.214 32.398 32.600 -0.694 0.000 1.417 208 M HN -0.082 nan 8.290 nan 0.000 0.487 209 S N 0.850 116.396 115.700 -0.256 0.000 2.419 209 S HA -0.141 4.325 4.470 -0.007 0.000 0.235 209 S C 1.551 176.054 174.600 -0.161 0.000 1.019 209 S CA 1.143 59.280 58.200 -0.105 0.000 0.982 209 S CB -0.281 62.951 63.200 0.052 0.000 0.789 209 S HN 0.801 nan 8.310 nan 0.000 0.490 210 W N 1.292 122.541 121.300 -0.086 0.000 2.350 210 W HA -0.069 4.587 4.660 -0.007 0.000 0.289 210 W C 1.620 178.073 176.519 -0.109 0.000 1.215 210 W CA 0.437 57.738 57.345 -0.072 0.000 1.236 210 W CB -0.924 28.496 29.460 -0.066 0.000 1.130 210 W HN 0.315 nan 8.180 nan 0.000 0.541 211 L N 0.330 120.932 121.223 -1.034 0.000 2.130 211 L HA 0.089 4.425 4.340 -0.007 0.000 0.200 211 L C 2.577 179.194 176.870 -0.421 0.000 1.075 211 L CA 1.564 55.857 54.840 -0.913 0.000 0.768 211 L CB -1.240 39.780 42.059 -1.732 0.000 0.933 211 L HN -0.252 nan 8.230 nan 0.000 0.451 212 F N 0.388 120.174 119.950 -0.272 0.000 2.216 212 F HA -0.147 4.376 4.527 -0.007 0.000 0.300 212 F C 2.362 178.146 175.800 -0.025 0.000 1.085 212 F CA 0.862 58.794 58.000 -0.112 0.000 1.326 212 F CB -1.549 37.389 39.000 -0.104 0.000 1.027 212 F HN 0.230 nan 8.300 nan 0.000 0.497 213 N N 0.231 119.008 118.700 0.128 0.000 2.381 213 N HA -0.133 4.603 4.740 -0.007 0.000 0.182 213 N C 1.026 176.618 175.510 0.137 0.000 1.025 213 N CA 0.764 53.892 53.050 0.130 0.000 0.888 213 N CB -0.384 38.165 38.487 0.103 0.000 0.965 213 N HN 0.346 nan 8.380 nan 0.000 0.438 214 N N 0.839 119.610 118.700 0.119 0.000 2.270 214 N HA 0.051 4.787 4.740 -0.007 0.000 0.198 214 N C -0.108 175.487 175.510 0.142 0.000 1.117 214 N CA 0.185 53.309 53.050 0.123 0.000 0.845 214 N CB 0.715 39.271 38.487 0.115 0.000 0.980 214 N HN 0.416 nan 8.380 nan 0.000 0.486 215 Q N -0.176 119.721 119.800 0.162 0.000 2.248 215 Q HA 0.314 4.650 4.340 -0.007 0.000 0.263 215 Q C -0.099 175.992 176.000 0.153 0.000 1.007 215 Q CA -0.376 55.536 55.803 0.183 0.000 0.877 215 Q CB 1.132 29.996 28.738 0.210 0.000 1.315 215 Q HN 0.118 nan 8.270 nan 0.000 0.454 216 N N -0.546 118.237 118.700 0.138 0.000 2.205 216 N HA 0.200 4.936 4.740 -0.007 0.000 0.201 216 N C -0.786 174.750 175.510 0.044 0.000 1.128 216 N CA -0.009 53.091 53.050 0.082 0.000 0.867 216 N CB 1.555 40.078 38.487 0.061 0.000 0.996 216 N HN 0.135 nan 8.380 nan 0.000 0.503 217 V N 0.471 120.418 119.914 0.056 0.000 3.098 217 V HA 0.386 4.502 4.120 -0.007 0.000 0.294 217 V C -1.935 174.175 176.094 0.026 0.000 1.351 217 V CA -0.869 61.441 62.300 0.016 0.000 0.999 217 V CB 1.910 33.721 31.823 -0.019 0.000 1.104 217 V HN -0.065 nan 8.190 nan 0.000 0.438 218 L N 5.926 127.134 121.223 -0.026 0.000 2.317 218 L HA 0.599 4.935 4.340 -0.007 0.000 0.281 218 L C -0.719 176.117 176.870 -0.058 0.000 1.024 218 L CA -0.613 54.186 54.840 -0.068 0.000 0.810 218 L CB 1.734 43.688 42.059 -0.176 0.000 1.240 218 L HN 0.553 nan 8.230 nan 0.000 0.427 219 L N 4.904 126.096 121.223 -0.051 0.000 2.784 219 L HA 0.322 4.658 4.340 -0.007 0.000 0.241 219 L C -2.206 174.537 176.870 -0.212 0.000 1.352 219 L CA -1.465 53.354 54.840 -0.036 0.000 0.911 219 L CB 0.637 42.741 42.059 0.075 0.000 1.227 219 L HN 0.347 nan 8.230 nan 0.000 0.501 220 P HA 0.018 nan 4.420 nan 0.000 0.272 220 P C -0.277 176.822 177.300 -0.336 0.000 1.223 220 P CA 0.025 62.897 63.100 -0.381 0.000 0.784 220 P CB 1.689 33.222 31.700 -0.279 0.000 0.923 221 S N 1.085 116.486 115.700 -0.498 0.000 2.437 221 S HA 0.373 4.839 4.470 -0.007 0.000 0.305 221 S C 0.282 174.705 174.600 -0.295 0.000 1.109 221 S CA -0.741 57.171 58.200 -0.480 0.000 1.099 221 S CB -0.058 62.632 63.200 -0.850 0.000 1.004 221 S HN 0.310 nan 8.310 nan 0.000 0.475 222 V N 3.769 123.635 119.914 -0.081 0.000 2.843 222 V HA 0.520 4.636 4.120 -0.007 0.000 0.366 222 V C -1.023 175.222 176.094 0.253 0.000 1.283 222 V CA -0.812 61.541 62.300 0.088 0.000 1.303 222 V CB -1.289 30.642 31.823 0.180 0.000 1.418 222 V HN 0.740 nan 8.190 nan 0.000 0.598 223 Y N 1.404 121.778 120.300 0.123 0.000 2.511 223 Y HA 0.497 5.043 4.550 -0.006 0.000 0.332 223 Y C 0.850 176.796 175.900 0.078 0.000 1.177 223 Y CA -0.585 57.572 58.100 0.094 0.000 1.422 223 Y CB 0.792 39.360 38.460 0.181 0.000 1.271 223 Y HN 0.433 nan 8.280 nan 0.000 0.550 224 V N 1.942 121.968 119.914 0.187 0.000 3.093 224 V HA 0.781 4.897 4.120 -0.007 0.000 0.320 224 V C -0.257 175.961 176.094 0.206 0.000 1.093 224 V CA -1.522 60.884 62.300 0.178 0.000 1.016 224 V CB 2.072 34.004 31.823 0.181 0.000 1.096 224 V HN 0.716 nan 8.190 nan 0.000 0.452 225 R N 0.560 121.189 120.500 0.216 0.000 2.740 225 R HA 0.429 4.765 4.340 -0.007 0.000 0.282 225 R C 0.328 176.680 176.300 0.086 0.000 0.969 225 R CA -0.831 55.376 56.100 0.178 0.000 0.918 225 R CB 1.862 32.219 30.300 0.094 0.000 1.175 225 R HN 0.803 nan 8.270 nan 0.000 0.464 226 Q N 1.905 121.638 119.800 -0.111 0.000 2.226 226 Q HA -0.187 4.149 4.340 -0.007 0.000 0.204 226 Q C 1.361 177.255 176.000 -0.177 0.000 0.975 226 Q CA 2.025 57.597 55.803 -0.385 0.000 0.866 226 Q CB 0.132 28.594 28.738 -0.460 0.000 0.915 226 Q HN 0.734 nan 8.270 nan 0.000 0.440 227 E N -0.903 119.245 120.200 -0.086 0.000 2.478 227 E HA -0.051 4.295 4.350 -0.007 0.000 0.198 227 E C -0.241 176.342 176.600 -0.028 0.000 1.046 227 E CA 0.082 56.451 56.400 -0.052 0.000 0.870 227 E CB -0.068 29.614 29.700 -0.029 0.000 0.818 227 E HN 0.307 nan 8.360 nan 0.000 0.527 228 L N 2.143 123.359 121.223 -0.012 0.000 2.343 228 L HA 0.278 4.614 4.340 -0.007 0.000 0.275 228 L C 0.672 177.547 176.870 0.008 0.000 1.056 228 L CA -0.936 53.911 54.840 0.013 0.000 0.804 228 L CB 1.621 43.709 42.059 0.047 0.000 1.203 228 L HN 0.074 nan 8.230 nan 0.000 0.440 229 T N -1.336 113.227 114.554 0.015 0.000 2.813 229 T HA 0.149 4.495 4.350 -0.007 0.000 0.297 229 T C -1.921 172.805 174.700 0.043 0.000 1.036 229 T CA -1.377 60.733 62.100 0.017 0.000 1.044 229 T CB 0.894 69.772 68.868 0.018 0.000 0.993 229 T HN 0.349 nan 8.240 nan 0.000 0.535 230 P HA -0.094 nan 4.420 nan 0.000 0.216 230 P C 1.031 178.380 177.300 0.082 0.000 1.150 230 P CA 1.319 64.466 63.100 0.079 0.000 0.843 230 P CB -0.020 31.722 31.700 0.070 0.000 0.787 231 D N -1.483 118.954 120.400 0.062 0.000 2.183 231 D HA -0.134 4.502 4.640 -0.007 0.000 0.203 231 D C 1.941 178.278 176.300 0.063 0.000 0.969 231 D CA 0.819 54.855 54.000 0.060 0.000 0.842 231 D CB -0.179 40.648 40.800 0.045 0.000 0.957 231 D HN 0.134 nan 8.370 nan 0.000 0.484 232 Q N -0.415 119.419 119.800 0.057 0.000 2.230 232 Q HA -0.043 4.293 4.340 -0.007 0.000 0.202 232 Q C 2.162 178.209 176.000 0.078 0.000 0.963 232 Q CA 0.629 56.466 55.803 0.057 0.000 0.866 232 Q CB 0.150 28.915 28.738 0.044 0.000 0.931 232 Q HN 0.258 nan 8.270 nan 0.000 0.452 233 R N 0.242 120.801 120.500 0.098 0.000 2.075 233 R HA -0.076 4.259 4.340 -0.007 0.000 0.232 233 R C 2.180 178.564 176.300 0.139 0.000 1.126 233 R CA 1.161 57.341 56.100 0.133 0.000 0.963 233 R CB -0.203 30.199 30.300 0.171 0.000 0.858 233 R HN 0.248 nan 8.270 nan 0.000 0.435 234 I N -0.106 120.540 120.570 0.126 0.000 2.226 234 I HA -0.177 3.989 4.170 -0.007 0.000 0.245 234 I C 2.498 178.674 176.117 0.099 0.000 1.100 234 I CA 1.453 62.827 61.300 0.123 0.000 1.374 234 I CB -0.598 37.464 38.000 0.103 0.000 1.057 234 I HN 0.323 nan 8.210 nan 0.000 0.413 235 G N 0.928 109.776 108.800 0.080 0.000 2.422 235 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.218 235 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.218 235 G C 1.761 176.699 174.900 0.064 0.000 1.146 235 G CA 0.446 45.584 45.100 0.063 0.000 0.769 235 G HN 0.351 nan 8.290 nan 0.000 0.547 236 L N 0.475 121.744 121.223 0.076 0.000 2.017 236 L HA -0.074 4.262 4.340 -0.007 0.000 0.208 236 L C 2.860 179.775 176.870 0.076 0.000 1.073 236 L CA 1.167 56.050 54.840 0.073 0.000 0.745 236 L CB -0.204 41.909 42.059 0.090 0.000 0.894 236 L HN 0.115 nan 8.230 nan 0.000 0.432 237 V N 0.009 119.988 119.914 0.109 0.000 2.307 237 V HA -0.330 3.786 4.120 -0.007 0.000 0.245 237 V C 2.486 178.629 176.094 0.081 0.000 1.045 237 V CA 2.126 64.499 62.300 0.121 0.000 1.024 237 V CB -0.751 31.183 31.823 0.185 0.000 0.651 237 V HN 0.633 nan 8.190 nan 0.000 0.449 238 Q N 0.436 120.281 119.800 0.076 0.000 2.029 238 Q HA -0.249 4.087 4.340 -0.007 0.000 0.209 238 Q C 2.229 178.248 176.000 0.031 0.000 0.999 238 Q CA 2.626 58.461 55.803 0.053 0.000 0.857 238 Q CB -0.680 28.089 28.738 0.051 0.000 0.926 238 Q HN 0.619 nan 8.270 nan 0.000 0.415 239 G N 0.214 109.029 108.800 0.025 0.000 2.422 239 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.218 239 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.218 239 G C 1.413 176.302 174.900 -0.018 0.000 1.146 239 G CA 0.804 45.908 45.100 0.006 0.000 0.769 239 G HN 0.342 nan 8.290 nan 0.000 0.547 240 R N -0.344 120.141 120.500 -0.023 0.000 2.090 240 R HA 0.053 4.389 4.340 -0.007 0.000 0.228 240 R C 2.608 178.866 176.300 -0.069 0.000 1.110 240 R CA 0.903 56.962 56.100 -0.068 0.000 0.973 240 R CB -0.366 29.887 30.300 -0.079 0.000 0.869 240 R HN 0.304 nan 8.270 nan 0.000 0.440 241 V N 1.500 121.398 119.914 -0.026 0.000 2.379 241 V HA -0.222 3.894 4.120 -0.007 0.000 0.245 241 V C 2.366 178.444 176.094 -0.027 0.000 1.044 241 V CA 1.598 63.886 62.300 -0.020 0.000 1.036 241 V CB -0.433 31.404 31.823 0.023 0.000 0.664 241 V HN 0.276 nan 8.190 nan 0.000 0.453 242 K N 0.312 120.703 120.400 -0.015 0.000 2.032 242 K HA -0.294 4.022 4.320 -0.007 0.000 0.209 242 K C 2.195 178.776 176.600 -0.033 0.000 1.048 242 K CA 2.167 58.446 56.287 -0.014 0.000 0.927 242 K CB -0.127 32.372 32.500 -0.002 0.000 0.712 242 K HN 0.411 nan 8.250 nan 0.000 0.441 243 E N 0.443 120.613 120.200 -0.049 0.000 2.051 243 E HA -0.134 4.212 4.350 -0.007 0.000 0.192 243 E C 1.658 178.194 176.600 -0.108 0.000 0.991 243 E CA 1.687 58.046 56.400 -0.067 0.000 0.799 243 E CB -0.339 29.312 29.700 -0.082 0.000 0.748 243 E HN 0.394 nan 8.360 nan 0.000 0.449 244 A N 0.031 122.769 122.820 -0.136 0.000 1.902 244 A HA -0.132 4.184 4.320 -0.007 0.000 0.217 244 A C 2.516 180.017 177.584 -0.138 0.000 1.181 244 A CA 1.671 53.598 52.037 -0.183 0.000 0.623 244 A CB -0.741 18.153 19.000 -0.178 0.000 0.818 244 A HN 0.206 nan 8.150 nan 0.000 0.443 245 V N -0.056 119.809 119.914 -0.083 0.000 2.427 245 V HA -0.226 3.890 4.120 -0.007 0.000 0.248 245 V C 2.621 178.687 176.094 -0.046 0.000 1.051 245 V CA 2.162 64.431 62.300 -0.052 0.000 1.048 245 V CB -0.797 31.014 31.823 -0.021 0.000 0.666 245 V HN 0.669 nan 8.190 nan 0.000 0.456 246 R N -0.024 120.450 120.500 -0.044 0.000 2.070 246 R HA -0.152 4.184 4.340 -0.007 0.000 0.233 246 R C 2.313 178.590 176.300 -0.037 0.000 1.137 246 R CA 1.783 57.868 56.100 -0.026 0.000 0.945 246 R CB -0.211 30.081 30.300 -0.014 0.000 0.845 246 R HN 0.316 nan 8.270 nan 0.000 0.430 247 I N 0.689 121.212 120.570 -0.078 0.000 2.127 247 I HA -0.272 3.894 4.170 -0.007 0.000 0.241 247 I C 2.535 178.594 176.117 -0.096 0.000 1.075 247 I CA 1.475 62.710 61.300 -0.108 0.000 1.334 247 I CB -1.428 36.411 38.000 -0.269 0.000 1.040 247 I HN 0.290 nan 8.210 nan 0.000 0.405 248 S N 1.245 116.875 115.700 -0.115 0.000 2.353 248 S HA -0.212 4.254 4.470 -0.007 0.000 0.222 248 S C 1.794 176.379 174.600 -0.025 0.000 1.035 248 S CA 1.820 59.978 58.200 -0.069 0.000 1.025 248 S CB -0.252 62.909 63.200 -0.064 0.000 0.902 248 S HN 0.432 nan 8.310 nan 0.000 0.440 249 N N 1.805 120.493 118.700 -0.020 0.000 2.272 249 N HA -0.026 4.710 4.740 -0.007 0.000 0.185 249 N C 1.237 176.747 175.510 0.001 0.000 1.014 249 N CA 1.081 54.129 53.050 -0.004 0.000 0.870 249 N CB -0.789 37.698 38.487 -0.001 0.000 0.975 249 N HN 0.637 nan 8.380 nan 0.000 0.433 250 N N -0.380 118.321 118.700 0.002 0.000 2.422 250 N HA 0.101 4.837 4.740 -0.007 0.000 0.181 250 N C 0.004 175.523 175.510 0.014 0.000 1.080 250 N CA -0.128 52.930 53.050 0.013 0.000 0.893 250 N CB 0.465 38.968 38.487 0.026 0.000 0.973 250 N HN 0.099 nan 8.380 nan 0.000 0.456 251 L N 0.846 122.075 121.223 0.011 0.000 2.439 251 L HA 0.204 4.540 4.340 -0.007 0.000 0.259 251 L C 1.382 178.231 176.870 -0.035 0.000 1.129 251 L CA -0.576 54.270 54.840 0.010 0.000 0.803 251 L CB 0.906 42.988 42.059 0.038 0.000 1.161 251 L HN -0.057 nan 8.230 nan 0.000 0.462 252 K N -0.173 120.168 120.400 -0.098 0.000 1.991 252 K HA -0.134 4.182 4.320 -0.007 0.000 0.212 252 K C 1.262 177.683 176.600 -0.297 0.000 1.049 252 K CA 1.366 57.502 56.287 -0.253 0.000 0.932 252 K CB -0.130 32.110 32.500 -0.433 0.000 0.717 252 K HN 0.510 nan 8.250 nan 0.000 0.441 253 H N 0.326 119.417 119.070 0.034 0.000 2.517 253 H HA 0.229 4.781 4.556 -0.007 0.000 0.282 253 H C -0.255 175.085 175.328 0.021 0.000 1.023 253 H CA -0.159 55.906 56.048 0.028 0.000 1.169 253 H CB 0.209 29.991 29.762 0.032 0.000 1.454 253 H HN 0.036 nan 8.280 nan 0.000 0.556 254 S N 2.394 118.144 115.700 0.083 0.000 3.255 254 S HA -0.117 4.349 4.470 -0.007 0.000 0.358 254 S C -2.231 172.400 174.600 0.051 0.000 0.915 254 S CA -0.203 58.027 58.200 0.050 0.000 1.335 254 S CB -0.738 62.484 63.200 0.037 0.000 0.938 254 S HN 0.485 nan 8.310 nan 0.000 0.550 255 P HA 0.078 nan 4.420 nan 0.000 0.267 255 P C 0.143 177.444 177.300 0.000 0.000 1.200 255 P CA -0.284 62.836 63.100 0.033 0.000 0.772 255 P CB 0.480 32.204 31.700 0.039 0.000 0.855 256 K N 1.072 121.469 120.400 -0.005 0.000 2.355 256 K HA 0.261 4.577 4.320 -0.007 0.000 0.270 256 K C -0.594 175.980 176.600 -0.042 0.000 1.003 256 K CA -0.668 55.607 56.287 -0.021 0.000 0.957 256 K CB 0.157 32.642 32.500 -0.025 0.000 0.939 256 K HN 0.141 nan 8.250 nan 0.000 0.482 257 V N 4.745 124.629 119.914 -0.049 0.000 2.333 257 V HA 0.239 4.355 4.120 -0.007 0.000 0.274 257 V C -0.246 175.800 176.094 -0.081 0.000 1.028 257 V CA -0.720 61.540 62.300 -0.066 0.000 0.851 257 V CB 0.529 32.316 31.823 -0.060 0.000 1.000 257 V HN 0.610 nan 8.190 nan 0.000 0.456 258 L N 4.375 125.546 121.223 -0.087 0.000 2.319 258 L HA 0.502 4.838 4.340 -0.007 0.000 0.281 258 L C 0.177 177.006 176.870 -0.068 0.000 1.005 258 L CA -0.186 54.586 54.840 -0.114 0.000 0.828 258 L CB 1.898 43.867 42.059 -0.149 0.000 1.227 258 L HN 0.533 nan 8.230 nan 0.000 0.415 259 S N 1.926 117.588 115.700 -0.062 0.000 2.489 259 S HA 0.377 4.843 4.470 -0.007 0.000 0.277 259 S C -0.531 174.111 174.600 0.070 0.000 1.230 259 S CA -0.408 57.799 58.200 0.013 0.000 1.053 259 S CB 0.442 63.666 63.200 0.041 0.000 0.955 259 S HN 0.223 nan 8.310 nan 0.000 0.488 260 Y N 2.076 122.408 120.300 0.053 0.000 2.402 260 Y HA 0.307 4.852 4.550 -0.007 0.000 0.333 260 Y C -0.154 176.022 175.900 0.460 0.000 1.076 260 Y CA 0.187 58.419 58.100 0.220 0.000 1.299 260 Y CB 0.575 39.104 38.460 0.115 0.000 1.197 260 Y HN 0.774 nan 8.280 nan 0.000 0.517 261 W N 6.385 127.951 121.300 0.444 0.000 3.022 261 W HA 0.452 5.109 4.660 -0.005 0.000 0.335 261 W C -2.070 174.757 176.519 0.512 0.000 1.133 261 W CA -1.315 56.343 57.345 0.523 0.000 1.219 261 W CB 1.012 30.683 29.460 0.350 0.000 1.409 261 W HN 0.479 nan 8.180 nan 0.000 0.507 262 W N 6.217 127.182 121.300 -0.557 0.000 2.736 262 W HA 0.250 4.908 4.660 -0.003 0.000 0.335 262 W C 0.066 175.671 176.519 -1.523 0.000 1.059 262 W CA -1.987 54.790 57.345 -0.946 0.000 1.226 262 W CB 0.802 29.588 29.460 -1.125 0.000 1.416 262 W HN 0.530 nan 8.180 nan 0.000 0.505 263 Y N 2.762 122.684 120.300 -0.631 0.000 2.529 263 Y HA 0.301 4.846 4.550 -0.008 0.000 0.290 263 Y C 0.539 175.813 175.900 -1.043 0.000 1.177 263 Y CA -0.158 57.505 58.100 -0.728 0.000 1.305 263 Y CB -1.181 37.238 38.460 -0.069 0.000 1.047 263 Y HN -0.005 nan 8.280 nan 0.000 0.522 264 V N -3.614 115.401 119.914 -1.499 0.000 3.046 264 V HA 0.499 4.615 4.120 -0.007 0.000 0.316 264 V C -0.954 174.357 176.094 -1.305 0.000 1.104 264 V CA -2.060 59.415 62.300 -1.375 0.000 1.006 264 V CB 1.077 32.053 31.823 -1.411 0.000 1.058 264 V HN 0.021 nan 8.190 nan 0.000 0.440 265 Y N 1.003 120.891 120.300 -0.686 0.000 2.377 265 Y HA 0.240 4.786 4.550 -0.006 0.000 0.330 265 Y C 1.782 177.381 175.900 -0.500 0.000 1.108 265 Y CA 0.733 58.558 58.100 -0.458 0.000 1.308 265 Y CB 1.002 39.307 38.460 -0.257 0.000 1.216 265 Y HN 0.884 nan 8.280 nan 0.000 0.518 266 Q N 1.584 121.290 119.800 -0.158 0.000 2.234 266 Q HA -0.226 4.110 4.340 -0.007 0.000 0.206 266 Q C 0.558 176.570 176.000 0.019 0.000 0.980 266 Q CA 1.976 57.777 55.803 -0.003 0.000 0.869 266 Q CB 0.107 28.977 28.738 0.220 0.000 0.912 266 Q HN 0.906 nan 8.270 nan 0.000 0.436 267 D N -1.170 119.239 120.400 0.015 0.000 2.395 267 D HA 0.017 4.653 4.640 -0.007 0.000 0.213 267 D C -0.188 176.092 176.300 -0.034 0.000 1.110 267 D CA 0.036 54.038 54.000 0.004 0.000 0.835 267 D CB 0.318 41.124 40.800 0.009 0.000 0.965 267 D HN 0.302 nan 8.370 nan 0.000 0.505 268 E N 0.458 120.621 120.200 -0.061 0.000 3.286 268 E HA 0.028 4.374 4.350 -0.007 0.000 0.309 268 E C 0.293 176.804 176.600 -0.149 0.000 1.174 268 E CA -0.019 56.337 56.400 -0.074 0.000 0.984 268 E CB 0.166 29.828 29.700 -0.063 0.000 1.401 268 E HN 0.057 nan 8.360 nan 0.000 0.388 269 T N -0.757 113.664 114.554 -0.221 0.000 3.077 269 T HA -0.049 4.297 4.350 -0.007 0.000 0.269 269 T C 0.988 175.502 174.700 -0.310 0.000 1.146 269 T CA 0.651 62.517 62.100 -0.389 0.000 1.091 269 T CB -0.131 68.573 68.868 -0.273 0.000 0.892 269 T HN 0.176 nan 8.240 nan 0.000 0.533 270 N N 0.945 119.549 118.700 -0.159 0.000 2.270 270 N HA 0.105 4.841 4.740 -0.007 0.000 0.198 270 N C -0.480 175.026 175.510 -0.006 0.000 1.117 270 N CA 0.191 53.196 53.050 -0.075 0.000 0.845 270 N CB 0.773 39.246 38.487 -0.024 0.000 0.980 270 N HN 0.411 nan 8.380 nan 0.000 0.486 271 T N 1.037 115.561 114.554 -0.050 0.000 2.786 271 T HA 0.384 4.729 4.350 -0.007 0.000 0.283 271 T C -0.152 174.551 174.700 0.006 0.000 0.992 271 T CA -0.470 61.684 62.100 0.090 0.000 0.954 271 T CB 0.854 69.805 68.868 0.138 0.000 0.934 271 T HN -0.143 nan 8.240 nan 0.000 0.440 272 F N 2.039 121.902 119.950 -0.146 0.000 2.410 272 F HA 0.364 4.885 4.527 -0.010 0.000 0.334 272 F C 0.656 176.346 175.800 -0.183 0.000 1.134 272 F CA -1.218 56.590 58.000 -0.319 0.000 1.227 272 F CB 0.276 38.943 39.000 -0.555 0.000 1.194 272 F HN 0.278 nan 8.300 nan 0.000 0.571 273 L N 1.809 122.901 121.223 -0.218 0.000 2.485 273 L HA 0.083 4.419 4.340 -0.007 0.000 0.275 273 L C 0.900 177.935 176.870 0.274 0.000 1.207 273 L CA 0.163 54.901 54.840 -0.171 0.000 0.855 273 L CB 0.020 41.990 42.059 -0.149 0.000 1.114 273 L HN 0.793 nan 8.230 nan 0.000 0.485 274 T N -0.734 114.004 114.554 0.307 0.000 2.802 274 T HA 0.040 4.386 4.350 -0.007 0.000 0.305 274 T C 1.058 175.889 174.700 0.217 0.000 1.053 274 T CA -0.115 62.142 62.100 0.262 0.000 1.058 274 T CB 0.397 69.393 68.868 0.215 0.000 0.988 274 T HN 0.729 nan 8.240 nan 0.000 0.539 275 E N 0.476 120.762 120.200 0.144 0.000 2.153 275 E HA -0.159 4.187 4.350 -0.007 0.000 0.194 275 E C 1.928 178.560 176.600 0.053 0.000 0.988 275 E CA 1.537 57.972 56.400 0.060 0.000 0.811 275 E CB -0.453 29.252 29.700 0.008 0.000 0.746 275 E HN 0.805 nan 8.360 nan 0.000 0.466 276 T N 0.879 115.481 114.554 0.080 0.000 2.708 276 T HA -0.140 4.206 4.350 -0.007 0.000 0.266 276 T C 1.170 175.937 174.700 0.111 0.000 1.037 276 T CA 1.408 63.555 62.100 0.078 0.000 1.146 276 T CB -0.320 68.597 68.868 0.082 0.000 0.865 276 T HN 0.208 nan 8.240 nan 0.000 0.435 277 D N 0.658 121.155 120.400 0.161 0.000 2.144 277 D HA -0.043 4.593 4.640 -0.007 0.000 0.199 277 D C 2.230 178.677 176.300 0.244 0.000 0.984 277 D CA 0.525 54.651 54.000 0.211 0.000 0.834 277 D CB -0.468 40.482 40.800 0.250 0.000 0.955 277 D HN 0.198 nan 8.370 nan 0.000 0.465 278 V N 0.743 120.778 119.914 0.201 0.000 2.270 278 V HA -0.222 3.894 4.120 -0.007 0.000 0.245 278 V C 2.438 178.447 176.094 -0.141 0.000 1.043 278 V CA 1.519 63.874 62.300 0.091 0.000 1.014 278 V CB -0.395 31.390 31.823 -0.064 0.000 0.645 278 V HN 0.136 nan 8.190 nan 0.000 0.447 279 K N -0.044 120.304 120.400 -0.088 0.000 2.009 279 K HA -0.217 4.099 4.320 -0.007 0.000 0.210 279 K C 2.315 178.948 176.600 0.054 0.000 1.049 279 K CA 1.455 57.707 56.287 -0.059 0.000 0.929 279 K CB -0.077 32.406 32.500 -0.028 0.000 0.714 279 K HN 0.246 nan 8.250 nan 0.000 0.440 280 K N -0.051 120.406 120.400 0.096 0.000 2.097 280 K HA -0.089 4.227 4.320 -0.007 0.000 0.205 280 K C 2.239 178.951 176.600 0.186 0.000 1.050 280 K CA 1.870 58.232 56.287 0.126 0.000 0.938 280 K CB -0.553 32.020 32.500 0.121 0.000 0.718 280 K HN 0.478 nan 8.250 nan 0.000 0.442 281 T N -1.076 113.643 114.554 0.275 0.000 2.857 281 T HA -0.047 4.299 4.350 -0.007 0.000 0.266 281 T C 1.939 176.869 174.700 0.382 0.000 1.048 281 T CA 0.575 62.898 62.100 0.372 0.000 1.139 281 T CB -0.303 68.920 68.868 0.591 0.000 0.874 281 T HN -0.115 nan 8.240 nan 0.000 0.455 282 F N 2.095 122.061 119.950 0.026 0.000 2.113 282 F HA 0.101 4.624 4.527 -0.006 0.000 0.297 282 F C 2.803 178.585 175.800 -0.029 0.000 1.103 282 F CA 0.787 58.756 58.000 -0.052 0.000 1.248 282 F CB -1.166 37.761 39.000 -0.121 0.000 0.999 282 F HN 0.193 nan 8.300 nan 0.000 0.475 283 Q N 0.517 120.422 119.800 0.175 0.000 2.124 283 Q HA -0.226 4.110 4.340 -0.007 0.000 0.202 283 Q C 1.990 178.018 176.000 0.046 0.000 0.977 283 Q CA 1.760 57.597 55.803 0.056 0.000 0.850 283 Q CB -0.279 28.488 28.738 0.049 0.000 0.901 283 Q HN 0.236 nan 8.270 nan 0.000 0.429 284 E N -0.196 120.061 120.200 0.095 0.000 2.106 284 E HA -0.081 4.265 4.350 -0.007 0.000 0.192 284 E C 1.650 178.296 176.600 0.077 0.000 0.984 284 E CA 1.137 57.588 56.400 0.086 0.000 0.806 284 E CB -0.197 29.573 29.700 0.117 0.000 0.750 284 E HN 0.556 nan 8.360 nan 0.000 0.458 285 I N -0.758 119.869 120.570 0.096 0.000 2.252 285 I HA -0.234 3.932 4.170 -0.007 0.000 0.245 285 I C 2.112 178.290 176.117 0.102 0.000 1.102 285 I CA 0.560 61.926 61.300 0.109 0.000 1.385 285 I CB -0.179 37.896 38.000 0.125 0.000 1.064 285 I HN 0.006 nan 8.210 nan 0.000 0.414 286 V N 1.264 121.168 119.914 -0.017 0.000 2.237 286 V HA -0.291 3.825 4.120 -0.007 0.000 0.245 286 V C 2.342 178.397 176.094 -0.065 0.000 1.046 286 V CA 2.009 64.202 62.300 -0.180 0.000 1.007 286 V CB -0.437 31.151 31.823 -0.392 0.000 0.638 286 V HN 0.315 nan 8.190 nan 0.000 0.445 287 I N 0.651 121.197 120.570 -0.040 0.000 2.248 287 I HA -0.261 3.905 4.170 -0.007 0.000 0.248 287 I C 1.759 177.880 176.117 0.007 0.000 1.107 287 I CA 1.533 62.825 61.300 -0.014 0.000 1.373 287 I CB -0.438 37.563 38.000 0.002 0.000 1.055 287 I HN 0.401 nan 8.210 nan 0.000 0.418 288 N N 0.782 119.496 118.700 0.024 0.000 2.370 288 N HA 0.064 4.800 4.740 -0.007 0.000 0.198 288 N C 1.179 176.708 175.510 0.031 0.000 1.156 288 N CA 0.942 54.009 53.050 0.027 0.000 0.839 288 N CB 0.915 39.420 38.487 0.031 0.000 0.989 288 N HN 0.517 nan 8.380 nan 0.000 0.468 289 G N -0.004 108.821 108.800 0.041 0.000 2.157 289 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.239 289 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.239 289 G C 0.504 175.453 174.900 0.082 0.000 0.982 289 G CA -0.144 44.987 45.100 0.052 0.000 0.650 289 G HN 0.529 nan 8.290 nan 0.000 0.527 290 G N -0.548 108.328 108.800 0.126 0.000 2.554 290 G HA2 0.424 4.380 3.960 -0.007 0.000 0.238 290 G HA3 0.424 4.380 3.960 -0.007 0.000 0.238 290 G C 0.416 175.442 174.900 0.209 0.000 1.259 290 G CA 0.382 45.569 45.100 0.144 0.000 0.843 290 G HN 0.150 nan 8.290 nan 0.000 0.582 291 D N 0.080 120.496 120.400 0.027 0.000 2.369 291 D HA 0.262 4.898 4.640 -0.007 0.000 0.211 291 D C 1.154 177.183 176.300 -0.451 0.000 1.077 291 D CA 1.050 55.021 54.000 -0.048 0.000 0.842 291 D CB 1.028 41.804 40.800 -0.040 0.000 0.947 291 D HN 0.681 nan 8.370 nan 0.000 0.509 292 G N 0.220 108.565 108.800 -0.757 0.000 2.315 292 G HA2 0.395 4.351 3.960 -0.007 0.000 0.294 292 G HA3 0.395 4.351 3.960 -0.007 0.000 0.294 292 G C -1.867 172.645 174.900 -0.647 0.000 1.300 292 G CA -0.846 43.563 45.100 -1.151 0.000 0.843 292 G HN 0.014 nan 8.290 nan 0.000 0.527 293 I N 0.027 120.310 120.570 -0.477 0.000 2.619 293 I HA 0.500 4.666 4.170 -0.007 0.000 0.292 293 I C -0.771 175.296 176.117 -0.083 0.000 1.100 293 I CA -0.801 60.335 61.300 -0.272 0.000 1.043 293 I CB 2.502 40.219 38.000 -0.471 0.000 1.239 293 I HN 0.309 nan 8.210 nan 0.000 0.420 294 I N 6.273 126.783 120.570 -0.100 0.000 2.382 294 I HA 0.378 4.544 4.170 -0.007 0.000 0.285 294 I C -0.286 175.842 176.117 0.020 0.000 1.007 294 I CA -0.449 60.769 61.300 -0.136 0.000 1.142 294 I CB 1.442 39.061 38.000 -0.637 0.000 1.289 294 I HN 0.354 nan 8.210 nan 0.000 0.453 295 I N 5.706 126.407 120.570 0.218 0.000 2.436 295 I HA 0.054 4.220 4.170 -0.007 0.000 0.289 295 I C -0.403 175.854 176.117 0.234 0.000 1.083 295 I CA 0.114 61.666 61.300 0.421 0.000 1.372 295 I CB 0.278 38.569 38.000 0.486 0.000 1.408 295 I HN 0.575 nan 8.210 nan 0.000 0.516 296 W N 6.680 128.033 121.300 0.088 0.000 2.509 296 W HA 0.715 5.370 4.660 -0.008 0.000 0.351 296 W C -0.081 176.260 176.519 -0.297 0.000 1.107 296 W CA -0.369 56.948 57.345 -0.047 0.000 1.264 296 W CB 1.777 31.311 29.460 0.125 0.000 1.312 296 W HN 0.423 nan 8.180 nan 0.000 0.608 297 G N 2.036 109.994 108.800 -1.404 0.000 2.706 297 G HA2 0.447 4.403 3.960 -0.007 0.000 0.297 297 G HA3 0.447 4.403 3.960 -0.007 0.000 0.297 297 G C -1.695 172.009 174.900 -1.993 0.000 1.403 297 G CA -0.749 43.551 45.100 -1.333 0.000 0.954 297 G HN 0.497 nan 8.290 nan 0.000 0.500 298 S N -0.067 114.828 115.700 -1.342 0.000 2.646 298 S HA 0.468 4.934 4.470 -0.007 0.000 0.276 298 S C 1.652 175.963 174.600 -0.481 0.000 1.222 298 S CA -0.022 57.651 58.200 -0.879 0.000 1.014 298 S CB 1.387 64.376 63.200 -0.353 0.000 0.991 298 S HN 0.520 nan 8.310 nan 0.000 0.533 299 S N 2.503 117.988 115.700 -0.359 0.000 2.383 299 S HA -0.089 4.377 4.470 -0.007 0.000 0.229 299 S C 1.997 176.479 174.600 -0.195 0.000 1.030 299 S CA 1.567 59.589 58.200 -0.296 0.000 1.002 299 S CB -0.423 62.656 63.200 -0.203 0.000 0.829 299 S HN 0.737 nan 8.310 nan 0.000 0.467 300 S N 1.620 117.242 115.700 -0.130 0.000 2.440 300 S HA -0.107 4.359 4.470 -0.007 0.000 0.238 300 S C 1.242 175.814 174.600 -0.047 0.000 1.010 300 S CA 1.017 59.180 58.200 -0.062 0.000 0.972 300 S CB -0.351 62.840 63.200 -0.016 0.000 0.774 300 S HN 0.484 nan 8.310 nan 0.000 0.501 301 D N 0.841 121.203 120.400 -0.063 0.000 2.277 301 D HA -0.017 4.619 4.640 -0.007 0.000 0.208 301 D C 1.201 177.496 176.300 -0.008 0.000 0.962 301 D CA 0.739 54.739 54.000 -0.000 0.000 0.865 301 D CB 0.069 40.920 40.800 0.086 0.000 0.939 301 D HN 0.482 nan 8.370 nan 0.000 0.510 302 V N -0.812 119.051 119.914 -0.084 0.000 2.841 302 V HA 0.247 4.363 4.120 -0.007 0.000 0.363 302 V C 0.180 176.244 176.094 -0.051 0.000 1.330 302 V CA -0.647 61.611 62.300 -0.069 0.000 1.207 302 V CB -0.904 30.812 31.823 -0.179 0.000 1.318 302 V HN 0.082 nan 8.190 nan 0.000 0.603 303 N N 0.957 119.641 118.700 -0.028 0.000 2.378 303 N HA 0.304 5.040 4.740 -0.007 0.000 0.243 303 N C 0.125 175.673 175.510 0.064 0.000 1.137 303 N CA 0.454 53.503 53.050 -0.000 0.000 0.862 303 N CB 0.477 38.946 38.487 -0.031 0.000 1.116 303 N HN 0.663 nan 8.380 nan 0.000 0.499 304 S N -1.343 114.410 115.700 0.088 0.000 2.578 304 S HA 0.111 4.577 4.470 -0.007 0.000 0.272 304 S C 0.186 174.643 174.600 -0.239 0.000 1.145 304 S CA -1.007 57.178 58.200 -0.026 0.000 0.835 304 S CB 1.064 64.235 63.200 -0.048 0.000 1.104 304 S HN 0.097 nan 8.310 nan 0.000 0.458 305 L N 2.072 122.890 121.223 -0.674 0.000 1.994 305 L HA -0.085 4.250 4.340 -0.007 0.000 0.208 305 L C 2.780 179.473 176.870 -0.294 0.000 1.071 305 L CA 2.492 56.837 54.840 -0.825 0.000 0.745 305 L CB -0.711 40.872 42.059 -0.794 0.000 0.892 305 L HN 1.028 nan 8.230 nan 0.000 0.431 306 S N -0.353 115.228 115.700 -0.197 0.000 2.365 306 S HA -0.287 4.179 4.470 -0.007 0.000 0.225 306 S C 1.904 176.478 174.600 -0.043 0.000 1.039 306 S CA 1.542 59.683 58.200 -0.098 0.000 1.033 306 S CB -0.561 62.594 63.200 -0.075 0.000 0.887 306 S HN 0.440 nan 8.310 nan 0.000 0.447 307 K N 0.420 120.809 120.400 -0.018 0.000 2.057 307 K HA -0.018 4.298 4.320 -0.007 0.000 0.207 307 K C 2.488 179.149 176.600 0.101 0.000 1.049 307 K CA 1.487 57.806 56.287 0.054 0.000 0.931 307 K CB -0.638 31.895 32.500 0.055 0.000 0.714 307 K HN 0.445 nan 8.250 nan 0.000 0.440 308 c N 0.946 119.608 118.600 0.103 0.000 2.429 308 c HA -0.075 4.491 4.570 -0.007 0.000 0.277 308 c C 2.594 176.818 174.090 0.224 0.000 1.262 308 c CA 0.711 57.182 56.329 0.237 0.000 1.733 308 c CB -0.433 42.263 42.510 0.310 0.000 2.010 308 c HN 0.427 nan 8.230 nan 0.000 0.483 309 K N 1.235 121.680 120.400 0.075 0.000 2.057 309 K HA -0.058 4.258 4.320 -0.007 0.000 0.206 309 K C 2.208 178.816 176.600 0.013 0.000 1.050 309 K CA 1.430 57.728 56.287 0.020 0.000 0.935 309 K CB -0.395 32.086 32.500 -0.031 0.000 0.715 309 K HN 0.415 nan 8.250 nan 0.000 0.439 310 R N -0.003 120.491 120.500 -0.009 0.000 2.094 310 R HA -0.159 4.177 4.340 -0.007 0.000 0.239 310 R C 2.242 178.490 176.300 -0.086 0.000 1.137 310 R CA 1.622 57.656 56.100 -0.111 0.000 0.943 310 R CB -0.849 29.354 30.300 -0.162 0.000 0.850 310 R HN 0.185 nan 8.270 nan 0.000 0.433 311 L N 1.653 122.940 121.223 0.107 0.000 2.042 311 L HA -0.238 4.098 4.340 -0.007 0.000 0.210 311 L C 2.533 179.619 176.870 0.360 0.000 1.076 311 L CA 1.835 56.834 54.840 0.266 0.000 0.749 311 L CB -0.717 41.536 42.059 0.323 0.000 0.893 311 L HN 0.217 nan 8.230 nan 0.000 0.432 312 Q N -0.916 119.054 119.800 0.285 0.000 2.050 312 Q HA -0.269 4.067 4.340 -0.007 0.000 0.202 312 Q C 1.830 177.854 176.000 0.040 0.000 0.980 312 Q CA 2.328 58.163 55.803 0.054 0.000 0.840 312 Q CB -0.151 28.453 28.738 -0.224 0.000 0.898 312 Q HN 0.605 nan 8.270 nan 0.000 0.424 313 D N -0.884 119.528 120.400 0.020 0.000 2.117 313 D HA -0.168 4.468 4.640 -0.007 0.000 0.197 313 D C 1.496 177.805 176.300 0.016 0.000 0.987 313 D CA 1.113 55.111 54.000 -0.003 0.000 0.829 313 D CB -0.180 40.601 40.800 -0.032 0.000 0.961 313 D HN 0.324 nan 8.370 nan 0.000 0.460 314 Y N 0.705 120.943 120.300 -0.104 0.000 2.165 314 Y HA -0.191 4.355 4.550 -0.006 0.000 0.286 314 Y C 1.939 177.825 175.900 -0.024 0.000 1.155 314 Y CA 1.067 59.114 58.100 -0.089 0.000 1.164 314 Y CB -0.386 38.005 38.460 -0.115 0.000 0.978 314 Y HN 0.027 nan 8.280 nan 0.000 0.513 315 L N -0.123 121.158 121.223 0.096 0.000 2.005 315 L HA -0.175 4.161 4.340 -0.007 0.000 0.207 315 L C 2.048 178.752 176.870 -0.277 0.000 1.072 315 L CA 1.843 56.660 54.840 -0.037 0.000 0.744 315 L CB -0.890 41.245 42.059 0.126 0.000 0.895 315 L HN 0.286 nan 8.230 nan 0.000 0.433 316 L N -0.858 120.309 121.223 -0.094 0.000 2.156 316 L HA -0.115 4.221 4.340 -0.007 0.000 0.208 316 L C 2.336 179.161 176.870 -0.076 0.000 1.095 316 L CA 1.597 56.437 54.840 -0.001 0.000 0.770 316 L CB -1.007 41.104 42.059 0.086 0.000 0.914 316 L HN 0.553 nan 8.230 nan 0.000 0.439 317 T N -5.116 109.361 114.554 -0.129 0.000 3.023 317 T HA 0.120 4.466 4.350 -0.007 0.000 0.249 317 T C 1.462 176.036 174.700 -0.210 0.000 1.050 317 T CA 0.367 62.391 62.100 -0.127 0.000 1.088 317 T CB 0.274 69.091 68.868 -0.084 0.000 0.946 317 T HN 0.029 nan 8.240 nan 0.000 0.480 318 V N 0.278 119.978 119.914 -0.358 0.000 3.097 318 V HA 0.313 4.429 4.120 -0.007 0.000 0.223 318 V C 2.160 177.953 176.094 -0.501 0.000 1.199 318 V CA 0.213 62.240 62.300 -0.455 0.000 1.260 318 V CB -0.334 31.067 31.823 -0.704 0.000 1.155 318 V HN 0.277 nan 8.190 nan 0.000 0.509 319 L N 1.707 122.556 121.223 -0.623 0.000 1.994 319 L HA 0.008 4.344 4.340 -0.007 0.000 0.208 319 L C 2.301 178.919 176.870 -0.421 0.000 1.071 319 L CA 2.731 57.324 54.840 -0.412 0.000 0.745 319 L CB -1.396 40.589 42.059 -0.123 0.000 0.892 319 L HN 0.344 nan 8.230 nan 0.000 0.431 320 G N -0.605 107.751 108.800 -0.741 0.000 2.480 320 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.216 320 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.216 320 G C -0.577 173.853 174.900 -0.784 0.000 1.200 320 G CA 0.982 45.203 45.100 -1.465 0.000 0.782 320 G HN 0.369 nan 8.290 nan 0.000 0.554 321 P HA -0.099 nan 4.420 nan 0.000 0.215 321 P C 1.917 179.177 177.300 -0.068 0.000 1.157 321 P CA 0.959 64.004 63.100 -0.091 0.000 0.874 321 P CB -0.094 31.551 31.700 -0.092 0.000 0.790 322 I N -0.950 119.524 120.570 -0.160 0.000 2.179 322 I HA -0.258 3.908 4.170 -0.007 0.000 0.242 322 I C 2.372 178.489 176.117 0.001 0.000 1.088 322 I CA 1.483 62.706 61.300 -0.130 0.000 1.357 322 I CB -0.901 36.916 38.000 -0.304 0.000 1.051 322 I HN -0.089 nan 8.210 nan 0.000 0.409 323 A N 0.894 123.734 122.820 0.033 0.000 1.865 323 A HA -0.254 4.062 4.320 -0.007 0.000 0.217 323 A C 2.419 180.115 177.584 0.187 0.000 1.191 323 A CA 1.901 54.076 52.037 0.230 0.000 0.623 323 A CB -0.952 18.182 19.000 0.223 0.000 0.826 323 A HN 0.465 nan 8.150 nan 0.000 0.444 324 I N -0.348 120.328 120.570 0.178 0.000 2.394 324 I HA -0.259 3.907 4.170 -0.007 0.000 0.251 324 I C 2.213 178.395 176.117 0.109 0.000 1.136 324 I CA 1.830 63.233 61.300 0.173 0.000 1.425 324 I CB -0.261 37.885 38.000 0.242 0.000 1.079 324 I HN 0.587 nan 8.210 nan 0.000 0.425 325 N N -0.322 118.430 118.700 0.086 0.000 2.188 325 N HA -0.167 4.569 4.740 -0.007 0.000 0.184 325 N C 1.790 177.320 175.510 0.033 0.000 1.018 325 N CA 1.165 54.242 53.050 0.047 0.000 0.858 325 N CB 0.170 38.672 38.487 0.025 0.000 0.989 325 N HN 0.174 nan 8.380 nan 0.000 0.426 326 V N 0.199 120.147 119.914 0.056 0.000 2.427 326 V HA -0.161 3.955 4.120 -0.007 0.000 0.248 326 V C 2.242 178.318 176.094 -0.031 0.000 1.051 326 V CA 2.083 64.386 62.300 0.005 0.000 1.048 326 V CB -0.546 31.322 31.823 0.076 0.000 0.666 326 V HN 0.654 nan 8.190 nan 0.000 0.456 327 T N -3.060 111.530 114.554 0.060 0.000 3.060 327 T HA 0.069 4.415 4.350 -0.007 0.000 0.249 327 T C 1.272 176.001 174.700 0.048 0.000 1.079 327 T CA 0.840 62.988 62.100 0.080 0.000 1.013 327 T CB 0.251 69.204 68.868 0.143 0.000 0.975 327 T HN 0.606 nan 8.240 nan 0.000 0.518 328 E N 0.399 120.622 120.200 0.038 0.000 2.676 328 E HA 0.499 4.845 4.350 -0.007 0.000 0.225 328 E C 0.963 177.572 176.600 0.015 0.000 0.944 328 E CA -0.100 56.316 56.400 0.027 0.000 1.156 328 E CB 0.494 30.215 29.700 0.036 0.000 1.117 328 E HN 0.518 nan 8.360 nan 0.000 0.523 329 A N 0.000 122.825 122.820 0.008 0.000 2.254 329 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 329 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 329 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486