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 1s7x_1_G 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 -0.000 0.000 0.244 1 G C 0.000 174.709 174.900 -0.319 0.000 0.946 1 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 2 P HA 0.445 nan 4.420 nan 0.000 0.272 2 P C -0.830 176.069 177.300 -0.669 0.000 1.223 2 P CA 0.263 63.164 63.100 -0.331 0.000 0.784 2 P CB 0.751 32.355 31.700 -0.160 0.000 0.923 3 H N -0.916 118.099 119.070 -0.092 0.000 2.949 3 H HA 0.676 5.232 4.556 -0.000 0.000 0.356 3 H C -0.415 174.863 175.328 -0.084 0.000 1.212 3 H CA -0.591 55.380 56.048 -0.129 0.000 1.136 3 H CB 2.126 31.725 29.762 -0.272 0.000 1.869 3 H HN 0.508 nan 8.280 nan 0.000 0.556 4 S N 0.576 116.317 115.700 0.069 0.000 2.565 4 S HA 0.581 5.051 4.470 -0.000 0.000 0.269 4 S C -1.044 173.594 174.600 0.064 0.000 1.153 4 S CA -0.945 57.286 58.200 0.052 0.000 0.835 4 S CB 2.612 65.825 63.200 0.022 0.000 1.122 4 S HN 0.609 nan 8.310 nan 0.000 0.462 5 M N 1.950 121.618 119.600 0.113 0.000 2.457 5 M HA 0.715 5.195 4.480 -0.000 0.000 0.300 5 M C -1.596 174.846 176.300 0.238 0.000 1.141 5 M CA -0.334 55.077 55.300 0.184 0.000 0.901 5 M CB 1.712 34.475 32.600 0.271 0.000 1.687 5 M HN 0.808 nan 8.290 nan 0.000 0.449 6 R N 2.866 123.513 120.500 0.245 0.000 2.725 6 R HA 0.469 4.808 4.340 -0.000 0.000 0.277 6 R C -2.116 174.359 176.300 0.292 0.000 0.987 6 R CA -0.617 55.675 56.100 0.321 0.000 0.901 6 R CB 1.917 32.344 30.300 0.212 0.000 1.207 6 R HN 0.726 nan 8.270 nan 0.000 0.463 7 Y N 1.264 121.836 120.300 0.454 0.000 2.341 7 Y HA 0.463 5.013 4.550 -0.000 0.000 0.338 7 Y C -0.331 175.921 175.900 0.587 0.000 0.965 7 Y CA -0.611 57.752 58.100 0.438 0.000 1.108 7 Y CB 1.355 39.996 38.460 0.301 0.000 1.180 7 Y HN 0.304 nan 8.280 nan 0.000 0.458 8 F N 2.622 122.756 119.950 0.307 0.000 2.402 8 F HA 0.443 4.970 4.527 -0.000 0.000 0.355 8 F C 0.042 175.922 175.800 0.133 0.000 1.123 8 F CA -1.596 56.527 58.000 0.204 0.000 1.021 8 F CB 1.233 40.365 39.000 0.219 0.000 1.160 8 F HN 0.445 nan 8.300 nan 0.000 0.451 9 E N 1.417 121.743 120.200 0.211 0.000 2.227 9 E HA 0.702 5.052 4.350 -0.000 0.000 0.268 9 E C -0.922 175.653 176.600 -0.042 0.000 0.907 9 E CA -0.849 55.549 56.400 -0.004 0.000 0.786 9 E CB 2.454 32.188 29.700 0.057 0.000 1.191 9 E HN 0.387 nan 8.360 nan 0.000 0.411 10 T N 0.875 115.284 114.554 -0.242 0.000 2.952 10 T HA 0.625 4.974 4.350 -0.000 0.000 0.305 10 T C -1.375 173.252 174.700 -0.121 0.000 1.064 10 T CA -0.726 61.333 62.100 -0.068 0.000 1.008 10 T CB 1.581 70.441 68.868 -0.013 0.000 1.078 10 T HN 0.494 nan 8.240 nan 0.000 0.459 11 A N 2.423 125.315 122.820 0.121 0.000 2.353 11 A HA 0.803 5.123 4.320 -0.000 0.000 0.299 11 A C -0.958 176.765 177.584 0.231 0.000 1.089 11 A CA -0.613 51.555 52.037 0.220 0.000 0.736 11 A CB 1.085 20.340 19.000 0.425 0.000 1.195 11 A HN 0.664 nan 8.150 nan 0.000 0.447 12 V N 2.443 122.454 119.914 0.161 0.000 2.540 12 V HA 0.673 4.793 4.120 -0.000 0.000 0.302 12 V C 0.312 176.479 176.094 0.122 0.000 1.035 12 V CA -0.333 62.046 62.300 0.130 0.000 0.873 12 V CB 1.898 33.766 31.823 0.075 0.000 0.992 12 V HN 1.091 nan 8.190 nan 0.000 0.428 13 S N 5.971 121.748 115.700 0.128 0.000 2.509 13 S HA 0.783 5.252 4.470 -0.000 0.000 0.297 13 S C -0.614 174.016 174.600 0.050 0.000 1.118 13 S CA -0.956 57.310 58.200 0.111 0.000 1.074 13 S CB 1.941 65.243 63.200 0.170 0.000 1.038 13 S HN 0.641 nan 8.310 nan 0.000 0.498 14 R N 1.589 122.109 120.500 0.033 0.000 2.750 14 R HA 0.419 4.758 4.340 -0.000 0.000 0.281 14 R C -2.161 174.142 176.300 0.005 0.000 0.972 14 R CA -2.229 53.870 56.100 -0.003 0.000 0.912 14 R CB 1.739 32.038 30.300 -0.002 0.000 1.187 14 R HN 0.458 nan 8.270 nan 0.000 0.464 15 P HA -0.105 nan 4.420 nan 0.000 0.220 15 P C 1.143 178.447 177.300 0.007 0.000 1.148 15 P CA 1.138 64.237 63.100 -0.001 0.000 0.803 15 P CB 0.232 31.922 31.700 -0.016 0.000 0.782 16 G N -0.152 108.651 108.800 0.004 0.000 2.403 16 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.216 16 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.216 16 G C 0.752 175.659 174.900 0.012 0.000 1.154 16 G CA 0.145 45.249 45.100 0.006 0.000 0.784 16 G HN 0.201 nan 8.290 nan 0.000 0.538 17 L N 0.240 121.473 121.223 0.017 0.000 2.399 17 L HA 0.300 4.640 4.340 -0.000 0.000 0.266 17 L C 1.474 178.360 176.870 0.027 0.000 1.114 17 L CA -0.504 54.349 54.840 0.021 0.000 0.804 17 L CB 1.513 43.587 42.059 0.025 0.000 1.146 17 L HN 0.195 nan 8.230 nan 0.000 0.451 18 E N 0.823 121.038 120.200 0.025 0.000 2.006 18 E HA -0.096 4.253 4.350 -0.000 0.000 0.192 18 E C 0.047 176.668 176.600 0.035 0.000 0.993 18 E CA 1.071 57.486 56.400 0.025 0.000 0.808 18 E CB 0.467 30.179 29.700 0.021 0.000 0.764 18 E HN 0.508 nan 8.360 nan 0.000 0.449 19 E N 0.581 120.805 120.200 0.041 0.000 2.244 19 E HA 0.336 4.686 4.350 -0.000 0.000 0.266 19 E C -2.297 174.345 176.600 0.071 0.000 0.914 19 E CA -2.202 54.231 56.400 0.055 0.000 0.794 19 E CB 1.438 31.170 29.700 0.053 0.000 1.210 19 E HN 0.206 nan 8.360 nan 0.000 0.414 20 P HA 0.240 nan 4.420 nan 0.000 0.277 20 P C -0.402 176.973 177.300 0.125 0.000 1.240 20 P CA -0.442 62.727 63.100 0.116 0.000 0.798 20 P CB 1.075 32.868 31.700 0.154 0.000 0.979 21 R N 1.752 122.320 120.500 0.113 0.000 2.308 21 R HA 0.267 4.607 4.340 -0.000 0.000 0.305 21 R C -1.178 175.214 176.300 0.154 0.000 1.053 21 R CA -0.510 55.656 56.100 0.110 0.000 0.957 21 R CB 0.194 30.528 30.300 0.056 0.000 1.022 21 R HN 0.514 nan 8.270 nan 0.000 0.461 22 Y N 5.715 126.041 120.300 0.043 0.000 2.335 22 Y HA 0.499 5.049 4.550 -0.000 0.000 0.338 22 Y C -1.132 174.797 175.900 0.048 0.000 0.977 22 Y CA -0.824 57.277 58.100 0.002 0.000 1.114 22 Y CB 0.946 39.409 38.460 0.004 0.000 1.182 22 Y HN 0.468 nan 8.280 nan 0.000 0.463 23 I N 4.984 125.151 120.570 -0.672 0.000 2.582 23 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 23 I C -0.804 174.896 176.117 -0.694 0.000 1.066 23 I CA -0.825 60.170 61.300 -0.508 0.000 1.053 23 I CB 2.198 40.069 38.000 -0.215 0.000 1.241 23 I HN 0.551 nan 8.210 nan 0.000 0.421 24 S N 4.833 120.269 115.700 -0.440 0.000 2.500 24 S HA 0.809 5.279 4.470 -0.000 0.000 0.301 24 S C -1.100 173.533 174.600 0.055 0.000 1.092 24 S CA -0.443 57.661 58.200 -0.160 0.000 1.030 24 S CB 1.552 64.728 63.200 -0.040 0.000 1.031 24 S HN 0.325 nan 8.310 nan 0.000 0.483 25 V N 3.565 123.558 119.914 0.132 0.000 2.569 25 V HA 0.664 4.784 4.120 -0.000 0.000 0.301 25 V C 0.657 176.620 176.094 -0.219 0.000 1.044 25 V CA -0.716 61.550 62.300 -0.056 0.000 0.874 25 V CB 1.428 33.190 31.823 -0.103 0.000 1.002 25 V HN 0.968 nan 8.190 nan 0.000 0.424 26 G N 3.051 111.519 108.800 -0.553 0.000 2.377 26 G HA2 0.645 4.605 3.960 -0.000 0.000 0.299 26 G HA3 0.645 4.605 3.960 -0.000 0.000 0.299 26 G C -1.527 173.046 174.900 -0.545 0.000 1.150 26 G CA -0.227 44.316 45.100 -0.929 0.000 0.847 26 G HN 0.503 nan 8.290 nan 0.000 0.501 27 Y N 0.087 120.422 120.300 0.058 0.000 2.477 27 Y HA 0.517 5.066 4.550 -0.000 0.000 0.347 27 Y C -0.178 175.781 175.900 0.099 0.000 0.981 27 Y CA -0.972 57.244 58.100 0.193 0.000 1.033 27 Y CB 2.670 41.080 38.460 -0.084 0.000 1.245 27 Y HN 0.366 nan 8.280 nan 0.000 0.455 28 V N 2.497 122.472 119.914 0.103 0.000 2.448 28 V HA 0.284 4.404 4.120 -0.000 0.000 0.295 28 V C -0.816 175.319 176.094 0.068 0.000 1.025 28 V CA -1.133 61.126 62.300 -0.069 0.000 0.859 28 V CB 1.444 33.066 31.823 -0.336 0.000 0.988 28 V HN 0.892 nan 8.190 nan 0.000 0.431 29 D N 3.827 124.266 120.400 0.066 0.000 2.689 29 D HA -0.231 4.408 4.640 -0.000 0.000 0.237 29 D C 0.720 177.100 176.300 0.133 0.000 1.148 29 D CA 1.381 55.435 54.000 0.091 0.000 0.656 29 D CB -1.224 39.652 40.800 0.126 0.000 1.050 29 D HN 1.009 nan 8.370 nan 0.000 0.426 30 N N -2.122 116.641 118.700 0.104 0.000 2.815 30 N HA -0.261 4.479 4.740 -0.000 0.000 0.247 30 N C -0.176 175.522 175.510 0.314 0.000 1.030 30 N CA 1.365 54.468 53.050 0.089 0.000 0.881 30 N CB -0.360 38.123 38.487 -0.006 0.000 1.134 30 N HN 0.424 nan 8.380 nan 0.000 0.582 31 K N 1.359 121.984 120.400 0.375 0.000 2.185 31 K HA 0.219 4.539 4.320 -0.000 0.000 0.269 31 K C -0.196 176.607 176.600 0.339 0.000 0.987 31 K CA -0.436 56.075 56.287 0.374 0.000 0.865 31 K CB 1.115 33.802 32.500 0.312 0.000 1.090 31 K HN 0.137 nan 8.250 nan 0.000 0.450 32 E N 2.906 123.207 120.200 0.168 0.000 2.366 32 E HA -0.047 4.303 4.350 -0.000 0.000 0.266 32 E C -0.020 176.596 176.600 0.027 0.000 1.015 32 E CA 0.090 56.384 56.400 -0.177 0.000 0.906 32 E CB 0.327 29.883 29.700 -0.240 0.000 0.979 32 E HN 0.508 nan 8.360 nan 0.000 0.443 33 F N 4.129 123.926 119.950 -0.255 0.000 2.778 33 F HA 0.245 4.772 4.527 -0.000 0.000 0.314 33 F C -0.458 175.196 175.800 -0.244 0.000 1.073 33 F CA -0.230 57.618 58.000 -0.252 0.000 1.218 33 F CB 0.192 39.083 39.000 -0.181 0.000 1.037 33 F HN 0.144 nan 8.300 nan 0.000 0.594 34 V N -0.587 118.846 119.914 -0.802 0.000 3.181 34 V HA 0.762 4.882 4.120 -0.000 0.000 0.308 34 V C -1.054 174.930 176.094 -0.184 0.000 1.214 34 V CA -1.244 60.795 62.300 -0.436 0.000 1.053 34 V CB 1.857 33.395 31.823 -0.476 0.000 1.069 34 V HN 0.447 nan 8.190 nan 0.000 0.441 35 R N 0.935 121.509 120.500 0.123 0.000 2.579 35 R HA 0.622 4.962 4.340 -0.000 0.000 0.260 35 R C -2.686 173.656 176.300 0.071 0.000 1.103 35 R CA -0.462 55.685 56.100 0.077 0.000 0.942 35 R CB 2.116 32.365 30.300 -0.085 0.000 1.251 35 R HN 0.923 nan 8.270 nan 0.000 0.450 36 F N 3.200 122.962 119.950 -0.312 0.000 2.540 36 F HA 0.547 5.073 4.527 -0.000 0.000 0.317 36 F C -1.409 174.204 175.800 -0.311 0.000 1.104 36 F CA -0.532 57.186 58.000 -0.469 0.000 0.913 36 F CB 2.015 40.436 39.000 -0.966 0.000 1.170 36 F HN 0.472 nan 8.300 nan 0.000 0.450 37 D N 2.606 122.563 120.400 -0.737 0.000 2.763 37 D HA 0.141 4.781 4.640 -0.000 0.000 0.235 37 D C 0.297 176.266 176.300 -0.551 0.000 1.334 37 D CA 0.034 53.783 54.000 -0.418 0.000 0.950 37 D CB 2.084 42.721 40.800 -0.272 0.000 1.433 37 D HN 0.560 nan 8.370 nan 0.000 0.580 38 S N 2.288 117.877 115.700 -0.185 0.000 2.474 38 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 38 S C 1.114 175.671 174.600 -0.072 0.000 0.997 38 S CA 0.756 58.932 58.200 -0.040 0.000 0.949 38 S CB 0.132 63.484 63.200 0.252 0.000 0.766 38 S HN 0.339 nan 8.310 nan 0.000 0.517 39 D N 2.065 122.412 120.400 -0.089 0.000 2.312 39 D HA 0.349 4.989 4.640 -0.000 0.000 0.211 39 D C 0.941 177.181 176.300 -0.101 0.000 0.964 39 D CA 0.709 54.665 54.000 -0.072 0.000 0.877 39 D CB -0.120 40.646 40.800 -0.058 0.000 0.924 39 D HN 0.646 nan 8.370 nan 0.000 0.515 40 A N 0.265 122.988 122.820 -0.162 0.000 2.366 40 A HA 0.068 4.388 4.320 -0.000 0.000 0.249 40 A C 1.448 178.958 177.584 -0.124 0.000 1.084 40 A CA -0.224 51.718 52.037 -0.158 0.000 0.794 40 A CB 0.426 19.293 19.000 -0.221 0.000 1.034 40 A HN 0.107 nan 8.150 nan 0.000 0.491 41 E N -0.069 120.072 120.200 -0.100 0.000 2.072 41 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 41 E C -0.010 176.548 176.600 -0.070 0.000 0.985 41 E CA 1.239 57.596 56.400 -0.072 0.000 0.801 41 E CB 0.050 29.715 29.700 -0.059 0.000 0.750 41 E HN 0.651 nan 8.360 nan 0.000 0.452 42 N N 0.877 119.524 118.700 -0.089 0.000 2.800 42 N HA 0.183 4.923 4.740 -0.000 0.000 0.240 42 N C -2.805 172.631 175.510 -0.125 0.000 1.096 42 N CA -1.916 51.088 53.050 -0.077 0.000 0.877 42 N CB 1.224 39.678 38.487 -0.057 0.000 1.138 42 N HN -0.167 nan 8.380 nan 0.000 0.509 43 P HA 0.225 nan 4.420 nan 0.000 0.266 43 P C -0.719 176.433 177.300 -0.247 0.000 1.215 43 P CA 0.224 63.112 63.100 -0.354 0.000 0.763 43 P CB 0.554 32.080 31.700 -0.289 0.000 0.806 44 R N 2.004 122.280 120.500 -0.374 0.000 2.663 44 R HA 0.316 4.656 4.340 -0.000 0.000 0.267 44 R C -0.965 175.362 176.300 0.045 0.000 1.038 44 R CA -0.895 55.214 56.100 0.016 0.000 0.886 44 R CB 1.117 31.433 30.300 0.028 0.000 1.249 44 R HN 0.287 nan 8.270 nan 0.000 0.463 45 Y N 1.514 122.034 120.300 0.367 0.000 2.526 45 Y HA 0.043 4.593 4.550 -0.000 0.000 0.330 45 Y C 0.656 176.539 175.900 -0.029 0.000 1.156 45 Y CA 0.945 59.219 58.100 0.290 0.000 1.419 45 Y CB 0.569 39.299 38.460 0.450 0.000 1.250 45 Y HN 0.199 nan 8.280 nan 0.000 0.540 46 E N 5.337 125.503 120.200 -0.056 0.000 2.312 46 E HA 0.380 4.730 4.350 -0.000 0.000 0.267 46 E C -2.698 173.614 176.600 -0.481 0.000 0.894 46 E CA -2.206 53.878 56.400 -0.527 0.000 0.773 46 E CB 1.985 31.471 29.700 -0.357 0.000 1.241 46 E HN 0.256 nan 8.360 nan 0.000 0.432 47 P HA 0.284 nan 4.420 nan 0.000 0.274 47 P C 0.181 177.343 177.300 -0.230 0.000 1.231 47 P CA -0.239 62.702 63.100 -0.265 0.000 0.790 47 P CB 1.337 32.919 31.700 -0.197 0.000 0.951 48 R N 0.056 120.431 120.500 -0.208 0.000 2.517 48 R HA 0.416 4.755 4.340 -0.000 0.000 0.265 48 R C 0.256 176.472 176.300 -0.140 0.000 0.921 48 R CA -0.009 55.989 56.100 -0.170 0.000 1.054 48 R CB 0.910 31.106 30.300 -0.173 0.000 1.340 48 R HN 0.576 nan 8.270 nan 0.000 0.551 49 A N 0.922 123.616 122.820 -0.210 0.000 2.413 49 A HA 0.610 4.929 4.320 -0.000 0.000 0.307 49 A C -2.177 175.269 177.584 -0.230 0.000 1.087 49 A CA -1.365 50.572 52.037 -0.166 0.000 0.750 49 A CB 1.655 20.610 19.000 -0.074 0.000 1.296 49 A HN -0.197 nan 8.150 nan 0.000 0.423 50 P HA -0.133 nan 4.420 nan 0.000 0.218 50 P C 1.463 178.774 177.300 0.019 0.000 1.149 50 P CA 1.479 64.569 63.100 -0.018 0.000 0.817 50 P CB -0.090 31.638 31.700 0.046 0.000 0.785 51 W N -1.130 120.191 121.300 0.035 0.000 2.374 51 W HA -0.038 4.622 4.660 -0.000 0.000 0.288 51 W C 1.314 177.872 176.519 0.065 0.000 1.218 51 W CA 0.609 57.979 57.345 0.042 0.000 1.245 51 W CB -1.535 27.942 29.460 0.029 0.000 1.126 51 W HN -0.066 nan 8.180 nan 0.000 0.545 52 M N 1.573 120.719 119.600 -0.757 0.000 2.506 52 M HA 0.014 4.494 4.480 -0.000 0.000 0.260 52 M C 1.805 178.039 176.300 -0.110 0.000 1.104 52 M CA 1.277 56.207 55.300 -0.617 0.000 1.112 52 M CB -0.632 31.450 32.600 -0.863 0.000 1.401 52 M HN -0.189 nan 8.290 nan 0.000 0.473 53 E N -0.087 120.057 120.200 -0.093 0.000 2.510 53 E HA -0.201 4.149 4.350 -0.000 0.000 0.202 53 E C 1.508 178.153 176.600 0.075 0.000 1.072 53 E CA 0.575 56.976 56.400 0.001 0.000 0.883 53 E CB -0.023 29.654 29.700 -0.039 0.000 0.818 53 E HN 0.671 nan 8.360 nan 0.000 0.548 54 Q N 0.086 119.938 119.800 0.088 0.000 2.096 54 Q HA -0.048 4.292 4.340 -0.000 0.000 0.197 54 Q C 0.443 176.522 176.000 0.132 0.000 0.964 54 Q CA 0.422 56.291 55.803 0.108 0.000 0.838 54 Q CB 0.337 29.148 28.738 0.121 0.000 0.906 54 Q HN 0.162 nan 8.270 nan 0.000 0.444 55 E N 0.390 120.661 120.200 0.119 0.000 2.459 55 E HA -0.014 4.336 4.350 -0.000 0.000 0.264 55 E C -0.040 176.674 176.600 0.190 0.000 1.055 55 E CA 0.455 56.868 56.400 0.022 0.000 0.957 55 E CB 0.425 29.864 29.700 -0.435 0.000 0.952 55 E HN 0.290 nan 8.360 nan 0.000 0.448 56 G N 1.855 110.721 108.800 0.110 0.000 2.580 56 G HA2 0.199 4.159 3.960 -0.000 0.000 0.278 56 G HA3 0.199 4.159 3.960 -0.000 0.000 0.278 56 G C -1.673 173.402 174.900 0.292 0.000 1.212 56 G CA -0.957 44.256 45.100 0.188 0.000 0.939 56 G HN 0.278 nan 8.290 nan 0.000 0.513 57 P HA -0.122 nan 4.420 nan 0.000 0.216 57 P C 1.481 178.936 177.300 0.258 0.000 1.153 57 P CA 1.094 64.376 63.100 0.304 0.000 0.858 57 P CB 0.298 32.110 31.700 0.187 0.000 0.789 58 E N -1.765 118.538 120.200 0.173 0.000 2.285 58 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 58 E C 1.854 178.498 176.600 0.074 0.000 0.997 58 E CA 0.454 56.927 56.400 0.121 0.000 0.845 58 E CB -0.318 29.443 29.700 0.101 0.000 0.782 58 E HN 0.235 nan 8.360 nan 0.000 0.491 59 Y N -0.459 119.783 120.300 -0.098 0.000 2.181 59 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 59 Y C 1.568 177.269 175.900 -0.331 0.000 1.146 59 Y CA 1.919 59.842 58.100 -0.295 0.000 1.164 59 Y CB -0.518 37.652 38.460 -0.483 0.000 0.982 59 Y HN 0.059 nan 8.280 nan 0.000 0.515 60 W N 0.650 122.066 121.300 0.194 0.000 2.436 60 W HA -0.033 4.627 4.660 -0.000 0.000 0.284 60 W C 2.274 178.826 176.519 0.055 0.000 1.225 60 W CA 1.019 58.438 57.345 0.123 0.000 1.271 60 W CB -0.220 29.341 29.460 0.167 0.000 1.114 60 W HN 0.040 nan 8.180 nan 0.000 0.559 61 E N 0.280 120.622 120.200 0.237 0.000 2.051 61 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 61 E C 2.337 178.978 176.600 0.069 0.000 0.991 61 E CA 0.913 57.403 56.400 0.149 0.000 0.799 61 E CB -0.256 29.512 29.700 0.114 0.000 0.748 61 E HN 0.046 nan 8.360 nan 0.000 0.449 62 R N 0.952 121.436 120.500 -0.027 0.000 2.073 62 R HA -0.110 4.229 4.340 -0.000 0.000 0.229 62 R C 1.817 178.039 176.300 -0.129 0.000 1.120 62 R CA 1.056 57.102 56.100 -0.090 0.000 0.967 62 R CB 0.022 30.230 30.300 -0.154 0.000 0.862 62 R HN 0.150 nan 8.270 nan 0.000 0.436 63 E N -0.308 119.760 120.200 -0.221 0.000 2.204 63 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 63 E C 1.780 178.492 176.600 0.186 0.000 0.989 63 E CA 1.203 57.487 56.400 -0.194 0.000 0.824 63 E CB -0.106 29.281 29.700 -0.522 0.000 0.756 63 E HN 0.302 nan 8.360 nan 0.000 0.477 64 T N 1.341 116.039 114.554 0.240 0.000 2.812 64 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 64 T C 1.792 176.542 174.700 0.084 0.000 1.042 64 T CA 0.793 63.052 62.100 0.264 0.000 1.140 64 T CB 0.036 69.086 68.868 0.304 0.000 0.870 64 T HN 0.082 nan 8.240 nan 0.000 0.445 65 Q N 0.754 120.582 119.800 0.048 0.000 2.167 65 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 65 Q C 2.324 178.296 176.000 -0.047 0.000 0.970 65 Q CA 1.000 56.804 55.803 0.002 0.000 0.855 65 Q CB -0.182 28.558 28.738 0.004 0.000 0.911 65 Q HN 0.484 nan 8.270 nan 0.000 0.438 66 K N 0.407 120.774 120.400 -0.054 0.000 2.009 66 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 66 K C 1.978 178.502 176.600 -0.126 0.000 1.049 66 K CA 1.314 57.550 56.287 -0.084 0.000 0.929 66 K CB -0.063 32.377 32.500 -0.101 0.000 0.714 66 K HN 0.117 nan 8.250 nan 0.000 0.440 67 A N 1.303 124.018 122.820 -0.175 0.000 1.972 67 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 67 A C 1.885 179.119 177.584 -0.583 0.000 1.169 67 A CA 1.518 53.266 52.037 -0.483 0.000 0.635 67 A CB -0.297 18.011 19.000 -1.152 0.000 0.810 67 A HN 0.314 nan 8.150 nan 0.000 0.446 68 K N -0.801 119.389 120.400 -0.350 0.000 2.148 68 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 68 K C 2.082 178.589 176.600 -0.154 0.000 1.050 68 K CA 0.953 57.127 56.287 -0.188 0.000 0.942 68 K CB -0.325 32.152 32.500 -0.038 0.000 0.724 68 K HN 0.478 nan 8.250 nan 0.000 0.446 69 G N 0.931 109.655 108.800 -0.127 0.000 2.402 69 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 69 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 69 G C 1.391 176.260 174.900 -0.051 0.000 1.162 69 G CA 0.236 45.297 45.100 -0.065 0.000 0.777 69 G HN 0.154 nan 8.290 nan 0.000 0.539 70 Q N 0.244 119.952 119.800 -0.154 0.000 2.124 70 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 70 Q C 2.318 178.160 176.000 -0.264 0.000 0.977 70 Q CA 1.496 57.222 55.803 -0.129 0.000 0.850 70 Q CB -0.329 28.293 28.738 -0.193 0.000 0.901 70 Q HN 0.778 nan 8.270 nan 0.000 0.429 71 E N 0.183 119.974 120.200 -0.681 0.000 2.077 71 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 71 E C 1.818 178.376 176.600 -0.069 0.000 0.989 71 E CA 0.852 56.901 56.400 -0.585 0.000 0.800 71 E CB 0.274 29.726 29.700 -0.413 0.000 0.746 71 E HN 0.186 nan 8.360 nan 0.000 0.452 72 Q N -0.278 119.511 119.800 -0.019 0.000 2.119 72 Q HA -0.174 4.166 4.340 -0.000 0.000 0.201 72 Q C 1.688 177.753 176.000 0.108 0.000 0.972 72 Q CA 1.368 57.196 55.803 0.043 0.000 0.847 72 Q CB -0.740 28.010 28.738 0.020 0.000 0.903 72 Q HN 0.506 nan 8.270 nan 0.000 0.433 73 W N 0.254 121.541 121.300 -0.022 0.000 2.338 73 W HA -0.221 4.439 4.660 -0.000 0.000 0.304 73 W C 1.612 178.111 176.519 -0.033 0.000 1.212 73 W CA 1.337 58.663 57.345 -0.030 0.000 1.264 73 W CB -0.282 29.168 29.460 -0.016 0.000 1.142 73 W HN 0.067 nan 8.180 nan 0.000 0.512 74 F N 0.227 120.376 119.950 0.331 0.000 2.206 74 F HA -0.052 4.474 4.527 -0.000 0.000 0.298 74 F C 2.768 178.611 175.800 0.071 0.000 1.090 74 F CA 1.991 60.168 58.000 0.294 0.000 1.323 74 F CB -0.979 38.228 39.000 0.345 0.000 1.028 74 F HN -0.204 nan 8.300 nan 0.000 0.492 75 R N 0.512 121.131 120.500 0.199 0.000 2.091 75 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 75 R C 1.977 178.247 176.300 -0.049 0.000 1.136 75 R CA 1.888 58.033 56.100 0.076 0.000 0.959 75 R CB -0.738 29.598 30.300 0.060 0.000 0.856 75 R HN 0.204 nan 8.270 nan 0.000 0.437 76 V N 0.735 120.572 119.914 -0.128 0.000 2.358 76 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 76 V C 2.400 178.281 176.094 -0.354 0.000 1.047 76 V CA 2.054 64.213 62.300 -0.235 0.000 1.035 76 V CB -0.298 31.358 31.823 -0.278 0.000 0.658 76 V HN 0.380 nan 8.190 nan 0.000 0.452 77 S N 0.033 115.442 115.700 -0.484 0.000 2.355 77 S HA -0.136 4.333 4.470 -0.000 0.000 0.222 77 S C 1.933 176.266 174.600 -0.445 0.000 1.031 77 S CA 1.127 58.973 58.200 -0.591 0.000 0.993 77 S CB -0.411 62.293 63.200 -0.827 0.000 0.859 77 S HN 0.307 nan 8.310 nan 0.000 0.453 78 L N 2.111 123.187 121.223 -0.245 0.000 2.021 78 L HA -0.095 4.244 4.340 -0.000 0.000 0.215 78 L C 2.510 179.245 176.870 -0.226 0.000 1.074 78 L CA 1.677 56.429 54.840 -0.148 0.000 0.760 78 L CB -1.028 41.059 42.059 0.047 0.000 0.889 78 L HN 0.248 nan 8.230 nan 0.000 0.433 79 R N -0.612 119.761 120.500 -0.211 0.000 2.073 79 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 79 R C 2.036 178.144 176.300 -0.321 0.000 1.134 79 R CA 1.431 57.404 56.100 -0.210 0.000 0.952 79 R CB -0.218 29.981 30.300 -0.169 0.000 0.850 79 R HN 0.487 nan 8.270 nan 0.000 0.433 80 N N 0.836 119.259 118.700 -0.462 0.000 2.120 80 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 80 N C 1.985 176.894 175.510 -1.000 0.000 1.024 80 N CA 0.996 53.610 53.050 -0.726 0.000 0.852 80 N CB -0.226 37.742 38.487 -0.865 0.000 1.003 80 N HN 0.214 nan 8.380 nan 0.000 0.424 81 L N 0.418 121.133 121.223 -0.847 0.000 2.079 81 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 81 L C 2.202 178.899 176.870 -0.287 0.000 1.081 81 L CA 0.515 54.945 54.840 -0.682 0.000 0.752 81 L CB -0.373 41.043 42.059 -1.071 0.000 0.896 81 L HN 0.114 nan 8.230 nan 0.000 0.433 82 L N 0.137 121.195 121.223 -0.274 0.000 2.013 82 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 82 L C 2.488 179.321 176.870 -0.062 0.000 1.073 82 L CA 2.269 57.022 54.840 -0.145 0.000 0.753 82 L CB -1.375 40.586 42.059 -0.164 0.000 0.890 82 L HN 0.220 nan 8.230 nan 0.000 0.432 83 G N -2.231 106.492 108.800 -0.128 0.000 2.404 83 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.215 83 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.215 83 G C 1.437 176.367 174.900 0.050 0.000 1.174 83 G CA 0.655 45.723 45.100 -0.052 0.000 0.780 83 G HN 0.321 nan 8.290 nan 0.000 0.537 84 Y N -0.017 120.193 120.300 -0.150 0.000 2.139 84 Y HA -0.124 4.426 4.550 -0.000 0.000 0.282 84 Y C 2.135 177.860 175.900 -0.291 0.000 1.179 84 Y CA 0.417 58.364 58.100 -0.255 0.000 1.161 84 Y CB -0.898 37.348 38.460 -0.357 0.000 0.970 84 Y HN 0.332 nan 8.280 nan 0.000 0.511 85 Y N -0.452 119.920 120.300 0.120 0.000 2.485 85 Y HA 0.149 4.699 4.550 -0.000 0.000 0.260 85 Y C 0.912 176.851 175.900 0.066 0.000 1.173 85 Y CA -0.261 57.901 58.100 0.103 0.000 1.252 85 Y CB -0.335 38.217 38.460 0.154 0.000 1.123 85 Y HN 0.090 nan 8.280 nan 0.000 0.524 86 N N 1.600 120.386 118.700 0.144 0.000 2.725 86 N HA -0.241 4.499 4.740 -0.000 0.000 0.251 86 N C -1.007 174.563 175.510 0.100 0.000 1.031 86 N CA 0.551 53.656 53.050 0.091 0.000 0.720 86 N CB -0.953 37.577 38.487 0.072 0.000 0.930 86 N HN 0.484 nan 8.380 nan 0.000 0.543 87 Q N 0.176 120.036 119.800 0.101 0.000 2.241 87 Q HA 0.501 4.841 4.340 -0.000 0.000 0.254 87 Q C -0.010 176.032 176.000 0.070 0.000 0.917 87 Q CA -0.536 55.324 55.803 0.096 0.000 0.919 87 Q CB 1.372 30.153 28.738 0.071 0.000 1.237 87 Q HN 0.296 nan 8.270 nan 0.000 0.434 88 S N 0.584 116.336 115.700 0.086 0.000 2.666 88 S HA 0.621 5.091 4.470 -0.000 0.000 0.279 88 S C -0.280 174.381 174.600 0.103 0.000 1.149 88 S CA -0.812 57.431 58.200 0.071 0.000 1.020 88 S CB 0.914 64.147 63.200 0.055 0.000 1.127 88 S HN 0.733 nan 8.310 nan 0.000 0.537 89 A N -0.610 122.256 122.820 0.076 0.000 2.322 89 A HA 0.605 4.925 4.320 -0.000 0.000 0.269 89 A C 1.155 178.779 177.584 0.068 0.000 1.094 89 A CA 0.185 52.270 52.037 0.080 0.000 0.807 89 A CB -0.556 18.473 19.000 0.049 0.000 1.047 89 A HN 1.629 nan 8.150 nan 0.000 0.487 90 G N 0.229 109.063 108.800 0.058 0.000 2.192 90 G HA2 0.128 4.088 3.960 -0.000 0.000 0.193 90 G HA3 0.128 4.088 3.960 -0.000 0.000 0.193 90 G C 0.612 175.504 174.900 -0.014 0.000 0.999 90 G CA 0.230 45.343 45.100 0.021 0.000 0.659 90 G HN 1.790 nan 8.290 nan 0.000 0.503 91 G N -0.096 108.688 108.800 -0.025 0.000 2.461 91 G HA2 0.610 4.570 3.960 -0.000 0.000 0.329 91 G HA3 0.610 4.570 3.960 -0.000 0.000 0.329 91 G C -0.116 174.541 174.900 -0.404 0.000 1.170 91 G CA 0.407 45.369 45.100 -0.230 0.000 0.935 91 G HN 0.675 nan 8.290 nan 0.000 0.492 92 S N 0.299 115.724 115.700 -0.460 0.000 2.554 92 S HA 0.549 5.019 4.470 -0.000 0.000 0.278 92 S C -0.632 173.558 174.600 -0.683 0.000 1.242 92 S CA -0.504 57.460 58.200 -0.393 0.000 1.051 92 S CB 0.712 63.796 63.200 -0.192 0.000 0.986 92 S HN 0.559 nan 8.310 nan 0.000 0.502 93 H N 0.678 119.740 119.070 -0.014 0.000 2.895 93 H HA 0.542 5.098 4.556 -0.000 0.000 0.373 93 H C -0.820 174.515 175.328 0.012 0.000 1.174 93 H CA -0.563 55.459 56.048 -0.044 0.000 1.144 93 H CB 1.945 31.742 29.762 0.059 0.000 1.793 93 H HN 0.467 nan 8.280 nan 0.000 0.551 94 T N 2.455 117.062 114.554 0.089 0.000 2.921 94 T HA 0.356 4.706 4.350 -0.000 0.000 0.297 94 T C -0.858 174.001 174.700 0.265 0.000 1.013 94 T CA -0.627 61.554 62.100 0.134 0.000 0.990 94 T CB 1.729 70.621 68.868 0.040 0.000 1.023 94 T HN 0.228 nan 8.240 nan 0.000 0.447 95 L N 3.283 124.734 121.223 0.380 0.000 2.381 95 L HA 0.626 4.966 4.340 -0.000 0.000 0.274 95 L C -0.995 176.199 176.870 0.541 0.000 0.988 95 L CA -0.174 54.969 54.840 0.505 0.000 0.824 95 L CB 1.795 44.191 42.059 0.562 0.000 1.263 95 L HN 0.672 nan 8.230 nan 0.000 0.410 96 Q N 3.316 123.405 119.800 0.482 0.000 2.413 96 Q HA 0.644 4.984 4.340 -0.000 0.000 0.276 96 Q C -1.613 174.616 176.000 0.382 0.000 1.099 96 Q CA -0.728 55.303 55.803 0.379 0.000 0.814 96 Q CB 2.918 31.762 28.738 0.177 0.000 1.379 96 Q HN 0.646 nan 8.270 nan 0.000 0.436 97 Q N 1.812 121.747 119.800 0.224 0.000 2.315 97 Q HA 0.588 4.928 4.340 -0.000 0.000 0.273 97 Q C -1.796 174.118 176.000 -0.143 0.000 1.053 97 Q CA -0.429 55.332 55.803 -0.069 0.000 0.817 97 Q CB 1.899 30.658 28.738 0.035 0.000 1.326 97 Q HN 0.634 nan 8.270 nan 0.000 0.423 98 M N 2.609 122.057 119.600 -0.255 0.000 2.253 98 M HA 0.513 4.993 4.480 -0.000 0.000 0.314 98 M C -1.083 175.211 176.300 -0.011 0.000 1.019 98 M CA -0.652 54.534 55.300 -0.191 0.000 0.932 98 M CB 2.286 34.637 32.600 -0.415 0.000 1.606 98 M HN 0.785 nan 8.290 nan 0.000 0.430 99 S N 1.686 117.501 115.700 0.191 0.000 2.556 99 S HA 1.040 5.510 4.470 -0.000 0.000 0.271 99 S C -0.566 174.281 174.600 0.413 0.000 1.135 99 S CA -0.132 58.220 58.200 0.253 0.000 0.858 99 S CB 2.585 65.884 63.200 0.166 0.000 1.114 99 S HN 1.180 nan 8.310 nan 0.000 0.468 100 G N -0.198 108.863 108.800 0.434 0.000 2.350 100 G HA2 0.438 4.398 3.960 -0.000 0.000 0.276 100 G HA3 0.438 4.398 3.960 -0.000 0.000 0.276 100 G C -0.817 174.296 174.900 0.355 0.000 1.313 100 G CA -0.053 45.304 45.100 0.429 0.000 0.903 100 G HN 2.152 nan 8.290 nan 0.000 0.490 101 c N -1.305 117.457 118.600 0.270 0.000 3.090 101 c HA 0.877 5.447 4.570 -0.000 0.000 0.305 101 c C -1.460 172.745 174.090 0.191 0.000 1.292 101 c CA -1.196 55.267 56.329 0.224 0.000 1.482 101 c CB 1.753 44.316 42.510 0.089 0.000 1.897 101 c HN 0.717 nan 8.230 nan 0.000 0.469 102 D N 1.646 122.166 120.400 0.200 0.000 2.408 102 D HA 0.671 5.311 4.640 -0.000 0.000 0.243 102 D C -0.568 175.787 176.300 0.091 0.000 1.075 102 D CA 0.016 54.106 54.000 0.150 0.000 0.832 102 D CB 1.604 42.534 40.800 0.217 0.000 1.162 102 D HN 0.599 nan 8.370 nan 0.000 0.515 103 L N 1.297 122.556 121.223 0.061 0.000 2.325 103 L HA 0.631 4.970 4.340 -0.000 0.000 0.278 103 L C 1.391 178.296 176.870 0.057 0.000 1.023 103 L CA -1.070 53.808 54.840 0.064 0.000 0.811 103 L CB 1.592 43.679 42.059 0.046 0.000 1.249 103 L HN 0.278 nan 8.230 nan 0.000 0.431 104 G N 0.274 109.124 108.800 0.083 0.000 2.683 104 G HA2 0.147 4.107 3.960 -0.000 0.000 0.260 104 G HA3 0.147 4.107 3.960 -0.000 0.000 0.260 104 G C 0.978 175.954 174.900 0.127 0.000 1.238 104 G CA 0.146 45.292 45.100 0.077 0.000 0.934 104 G HN 0.780 nan 8.290 nan 0.000 0.534 105 S N -0.711 115.055 115.700 0.110 0.000 2.447 105 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 105 S C 1.506 176.284 174.600 0.297 0.000 1.006 105 S CA 1.520 59.825 58.200 0.176 0.000 0.957 105 S CB -0.162 63.089 63.200 0.085 0.000 0.773 105 S HN 0.689 nan 8.310 nan 0.000 0.507 106 D N -1.024 119.509 120.400 0.222 0.000 2.363 106 D HA -0.097 4.543 4.640 -0.000 0.000 0.226 106 D C 0.045 176.550 176.300 0.342 0.000 1.020 106 D CA -0.047 54.067 54.000 0.191 0.000 0.892 106 D CB -0.769 40.092 40.800 0.101 0.000 0.900 106 D HN 0.487 nan 8.370 nan 0.000 0.531 107 W N 0.021 121.359 121.300 0.062 0.000 2.279 107 W HA -0.209 4.451 4.660 -0.000 0.000 0.275 107 W C -0.150 176.494 176.519 0.208 0.000 1.083 107 W CA -0.462 56.949 57.345 0.110 0.000 0.504 107 W CB -1.927 27.479 29.460 -0.090 0.000 2.112 107 W HN -0.012 nan 8.180 nan 0.000 1.261 108 R N 0.814 121.492 120.500 0.297 0.000 2.500 108 R HA 0.494 4.833 4.340 -0.000 0.000 0.277 108 R C 0.192 176.571 176.300 0.131 0.000 1.026 108 R CA -1.313 54.906 56.100 0.199 0.000 1.058 108 R CB 0.684 31.061 30.300 0.129 0.000 1.078 108 R HN 0.024 nan 8.270 nan 0.000 0.509 109 L N 2.940 124.213 121.223 0.083 0.000 2.615 109 L HA -0.097 4.243 4.340 -0.000 0.000 0.271 109 L C 0.823 177.718 176.870 0.042 0.000 1.183 109 L CA 0.453 55.319 54.840 0.044 0.000 0.933 109 L CB 0.187 42.253 42.059 0.011 0.000 1.199 109 L HN 0.549 nan 8.230 nan 0.000 0.487 110 L N 4.711 125.963 121.223 0.047 0.000 2.221 110 L HA 0.322 4.662 4.340 -0.000 0.000 0.202 110 L C 0.776 177.653 176.870 0.011 0.000 1.074 110 L CA 0.892 55.753 54.840 0.036 0.000 0.795 110 L CB -0.259 41.831 42.059 0.052 0.000 0.960 110 L HN 0.816 nan 8.230 nan 0.000 0.458 111 R N -1.622 118.889 120.500 0.018 0.000 2.579 111 R HA 0.503 4.843 4.340 -0.000 0.000 0.260 111 R C -0.836 175.426 176.300 -0.064 0.000 1.103 111 R CA -0.136 55.921 56.100 -0.072 0.000 0.942 111 R CB 1.042 31.272 30.300 -0.117 0.000 1.251 111 R HN 0.121 nan 8.270 nan 0.000 0.450 112 G N 2.221 110.925 108.800 -0.160 0.000 2.389 112 G HA2 0.533 4.493 3.960 -0.000 0.000 0.317 112 G HA3 0.533 4.493 3.960 -0.000 0.000 0.317 112 G C -1.564 173.187 174.900 -0.247 0.000 1.137 112 G CA -0.182 44.877 45.100 -0.068 0.000 0.870 112 G HN 0.396 nan 8.290 nan 0.000 0.496 113 Y N 0.314 120.656 120.300 0.069 0.000 2.406 113 Y HA 0.582 5.132 4.550 -0.000 0.000 0.340 113 Y C -0.205 175.727 175.900 0.052 0.000 0.975 113 Y CA -0.938 57.197 58.100 0.059 0.000 1.056 113 Y CB 2.693 41.199 38.460 0.077 0.000 1.210 113 Y HN 0.353 nan 8.280 nan 0.000 0.448 114 L N 4.442 125.752 121.223 0.144 0.000 2.541 114 L HA 0.492 4.832 4.340 -0.000 0.000 0.266 114 L C -1.779 175.128 176.870 0.062 0.000 0.966 114 L CA -0.257 54.601 54.840 0.030 0.000 0.871 114 L CB 1.712 43.742 42.059 -0.049 0.000 1.232 114 L HN 0.832 nan 8.230 nan 0.000 0.408 115 Q N 3.964 123.720 119.800 -0.072 0.000 2.379 115 Q HA 0.617 4.957 4.340 -0.000 0.000 0.278 115 Q C -1.788 174.108 176.000 -0.174 0.000 1.068 115 Q CA -0.582 55.242 55.803 0.034 0.000 0.816 115 Q CB 3.390 32.173 28.738 0.075 0.000 1.387 115 Q HN 0.409 nan 8.270 nan 0.000 0.413 116 F N 0.385 120.487 119.950 0.253 0.000 2.576 116 F HA 0.835 5.362 4.527 -0.000 0.000 0.313 116 F C -0.379 175.589 175.800 0.279 0.000 1.078 116 F CA -0.824 57.347 58.000 0.284 0.000 0.921 116 F CB 2.188 41.410 39.000 0.370 0.000 1.232 116 F HN 0.602 nan 8.300 nan 0.000 0.459 117 A N 2.005 125.091 122.820 0.443 0.000 2.449 117 A HA 0.728 5.048 4.320 -0.000 0.000 0.302 117 A C -2.406 175.397 177.584 0.365 0.000 1.048 117 A CA -0.620 51.627 52.037 0.350 0.000 0.708 117 A CB 1.272 20.398 19.000 0.209 0.000 1.274 117 A HN 0.669 nan 8.150 nan 0.000 0.410 118 Y N 1.370 121.758 120.300 0.146 0.000 2.409 118 Y HA 0.445 4.995 4.550 -0.000 0.000 0.343 118 Y C 0.401 176.309 175.900 0.012 0.000 0.973 118 Y CA -0.843 57.275 58.100 0.029 0.000 1.064 118 Y CB 1.287 39.671 38.460 -0.127 0.000 1.207 118 Y HN 0.908 nan 8.280 nan 0.000 0.452 119 E N 3.527 123.436 120.200 -0.485 0.000 2.403 119 E HA -0.257 4.093 4.350 -0.000 0.000 0.241 119 E C 1.015 177.538 176.600 -0.128 0.000 1.201 119 E CA 1.324 57.512 56.400 -0.353 0.000 0.721 119 E CB -1.771 27.655 29.700 -0.457 0.000 1.245 119 E HN 1.307 nan 8.360 nan 0.000 0.392 120 G N -0.382 108.399 108.800 -0.032 0.000 2.136 120 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.242 120 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.242 120 G C 0.198 175.118 174.900 0.034 0.000 0.989 120 G CA 0.557 45.662 45.100 0.009 0.000 0.682 120 G HN 0.338 nan 8.290 nan 0.000 0.522 121 R N 0.081 120.620 120.500 0.065 0.000 2.628 121 R HA 0.453 4.793 4.340 -0.000 0.000 0.288 121 R C -0.941 175.464 176.300 0.175 0.000 0.980 121 R CA -0.927 55.229 56.100 0.094 0.000 0.891 121 R CB 0.973 31.315 30.300 0.070 0.000 1.188 121 R HN 0.099 nan 8.270 nan 0.000 0.450 122 D N 2.299 122.795 120.400 0.161 0.000 2.531 122 D HA -0.107 4.532 4.640 -0.000 0.000 0.239 122 D C -0.060 176.407 176.300 0.277 0.000 1.144 122 D CA 0.801 54.922 54.000 0.202 0.000 0.869 122 D CB 0.529 41.415 40.800 0.142 0.000 1.160 122 D HN 0.468 nan 8.370 nan 0.000 0.484 123 Y N 3.076 123.492 120.300 0.194 0.000 2.447 123 Y HA 0.366 4.916 4.550 -0.000 0.000 0.286 123 Y C 0.254 176.223 175.900 0.115 0.000 1.153 123 Y CA 0.113 58.320 58.100 0.178 0.000 1.241 123 Y CB 0.684 39.271 38.460 0.212 0.000 1.284 123 Y HN 0.429 nan 8.280 nan 0.000 0.520 124 I N 0.540 121.220 120.570 0.183 0.000 2.775 124 I HA 0.640 4.810 4.170 -0.000 0.000 0.295 124 I C -1.962 174.412 176.117 0.428 0.000 1.287 124 I CA -0.914 60.451 61.300 0.109 0.000 1.029 124 I CB 2.010 39.882 38.000 -0.215 0.000 1.282 124 I HN 0.120 nan 8.210 nan 0.000 0.426 125 A N 6.158 129.250 122.820 0.453 0.000 2.488 125 A HA 0.653 4.973 4.320 -0.000 0.000 0.298 125 A C -1.787 176.058 177.584 0.434 0.000 1.044 125 A CA -0.526 51.778 52.037 0.446 0.000 0.693 125 A CB 1.624 20.773 19.000 0.248 0.000 1.272 125 A HN 0.659 nan 8.150 nan 0.000 0.402 126 L N 2.384 123.747 121.223 0.232 0.000 2.410 126 L HA 0.256 4.596 4.340 -0.000 0.000 0.273 126 L C 0.163 176.935 176.870 -0.164 0.000 1.144 126 L CA 0.016 54.675 54.840 -0.301 0.000 0.863 126 L CB -0.161 41.633 42.059 -0.442 0.000 1.140 126 L HN 0.713 nan 8.230 nan 0.000 0.463 127 N N 3.257 121.840 118.700 -0.196 0.000 2.326 127 N HA -0.044 4.696 4.740 -0.000 0.000 0.239 127 N C 0.778 176.196 175.510 -0.155 0.000 1.301 127 N CA -0.041 52.935 53.050 -0.123 0.000 0.909 127 N CB 0.321 38.753 38.487 -0.091 0.000 1.156 127 N HN 0.710 nan 8.380 nan 0.000 0.462 128 E N 0.156 120.277 120.200 -0.133 0.000 2.204 128 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 128 E C 0.314 176.838 176.600 -0.127 0.000 0.990 128 E CA 1.019 57.326 56.400 -0.156 0.000 0.821 128 E CB 0.036 29.656 29.700 -0.134 0.000 0.750 128 E HN 0.556 nan 8.360 nan 0.000 0.477 129 D N 0.530 120.868 120.400 -0.105 0.000 2.384 129 D HA -0.207 4.432 4.640 -0.000 0.000 0.222 129 D C 1.025 177.266 176.300 -0.098 0.000 0.976 129 D CA 0.547 54.495 54.000 -0.086 0.000 0.915 129 D CB -0.520 40.239 40.800 -0.069 0.000 0.896 129 D HN 0.399 nan 8.370 nan 0.000 0.523 130 L N -1.751 119.390 121.223 -0.136 0.000 3.839 130 L HA -0.304 4.036 4.340 -0.000 0.000 0.416 130 L C 1.155 177.936 176.870 -0.148 0.000 1.195 130 L CA 0.780 55.533 54.840 -0.144 0.000 0.946 130 L CB -1.751 40.262 42.059 -0.076 0.000 1.891 130 L HN 0.175 nan 8.230 nan 0.000 0.963 131 K N -1.080 119.209 120.400 -0.184 0.000 2.556 131 K HA 0.165 4.485 4.320 -0.000 0.000 0.201 131 K C 0.889 177.372 176.600 -0.195 0.000 1.423 131 K CA 1.001 57.208 56.287 -0.133 0.000 1.010 131 K CB 1.090 33.554 32.500 -0.061 0.000 1.409 131 K HN 0.494 nan 8.250 nan 0.000 0.538 132 T N -1.971 112.429 114.554 -0.256 0.000 2.926 132 T HA 0.556 4.906 4.350 -0.000 0.000 0.289 132 T C -1.237 173.264 174.700 -0.331 0.000 1.054 132 T CA -0.822 61.163 62.100 -0.192 0.000 1.015 132 T CB 1.290 70.141 68.868 -0.029 0.000 1.167 132 T HN 0.079 nan 8.240 nan 0.000 0.526 133 W N 0.299 121.651 121.300 0.086 0.000 2.632 133 W HA 0.563 5.223 4.660 -0.000 0.000 0.328 133 W C -0.280 176.259 176.519 0.033 0.000 1.044 133 W CA -0.701 56.696 57.345 0.087 0.000 1.225 133 W CB 2.032 31.557 29.460 0.109 0.000 1.396 133 W HN 0.605 nan 8.180 nan 0.000 0.499 134 T N 2.802 117.512 114.554 0.260 0.000 2.799 134 T HA 0.702 5.051 4.350 -0.000 0.000 0.286 134 T C -0.500 174.264 174.700 0.107 0.000 0.973 134 T CA -0.355 61.831 62.100 0.142 0.000 1.035 134 T CB 0.880 69.810 68.868 0.103 0.000 0.932 134 T HN 0.511 nan 8.240 nan 0.000 0.469 135 A N 1.740 124.568 122.820 0.013 0.000 2.509 135 A HA 0.714 5.033 4.320 -0.000 0.000 0.282 135 A C 0.704 178.230 177.584 -0.097 0.000 1.054 135 A CA -0.381 51.594 52.037 -0.103 0.000 0.820 135 A CB 0.617 19.473 19.000 -0.240 0.000 1.333 135 A HN 0.850 nan 8.150 nan 0.000 0.409 136 A N 1.708 124.489 122.820 -0.065 0.000 1.903 136 A HA 0.246 4.565 4.320 -0.000 0.000 0.213 136 A C 0.674 178.233 177.584 -0.042 0.000 1.185 136 A CA 1.097 53.115 52.037 -0.030 0.000 0.628 136 A CB -0.318 18.689 19.000 0.012 0.000 0.830 136 A HN 0.690 nan 8.150 nan 0.000 0.446 137 D N -0.206 120.167 120.400 -0.046 0.000 2.382 137 D HA 0.197 4.837 4.640 -0.000 0.000 0.240 137 D C 1.332 177.578 176.300 -0.090 0.000 1.146 137 D CA -0.107 53.892 54.000 -0.002 0.000 0.897 137 D CB 0.378 41.261 40.800 0.137 0.000 1.197 137 D HN 0.046 nan 8.370 nan 0.000 0.432 138 M N 1.026 120.585 119.600 -0.068 0.000 2.159 138 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 138 M C 1.884 178.052 176.300 -0.219 0.000 1.063 138 M CA 1.056 56.283 55.300 -0.122 0.000 1.110 138 M CB -1.257 31.294 32.600 -0.082 0.000 1.374 138 M HN 0.479 nan 8.290 nan 0.000 0.411 139 A N -0.079 122.580 122.820 -0.269 0.000 2.067 139 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 139 A C 2.284 179.594 177.584 -0.457 0.000 1.158 139 A CA 1.549 53.302 52.037 -0.472 0.000 0.661 139 A CB -0.610 17.824 19.000 -0.944 0.000 0.801 139 A HN 0.473 nan 8.150 nan 0.000 0.452 140 A N -1.338 121.248 122.820 -0.391 0.000 2.178 140 A HA 0.056 4.376 4.320 -0.000 0.000 0.211 140 A C 1.865 179.114 177.584 -0.558 0.000 1.157 140 A CA 0.702 52.348 52.037 -0.652 0.000 0.780 140 A CB -0.193 18.249 19.000 -0.930 0.000 0.828 140 A HN 0.400 nan 8.150 nan 0.000 0.476 141 Q N 0.121 119.677 119.800 -0.407 0.000 2.226 141 Q HA -0.130 4.209 4.340 -0.000 0.000 0.204 141 Q C 1.836 177.617 176.000 -0.365 0.000 0.975 141 Q CA 1.290 56.895 55.803 -0.329 0.000 0.866 141 Q CB -0.532 28.065 28.738 -0.235 0.000 0.915 141 Q HN 0.788 nan 8.270 nan 0.000 0.440 142 I N 0.275 120.564 120.570 -0.469 0.000 2.142 142 I HA -0.262 3.907 4.170 -0.000 0.000 0.240 142 I C 2.201 178.054 176.117 -0.439 0.000 1.078 142 I CA 1.508 62.517 61.300 -0.485 0.000 1.343 142 I CB -0.685 36.833 38.000 -0.804 0.000 1.046 142 I HN 0.099 nan 8.210 nan 0.000 0.405 143 T N 0.373 114.610 114.554 -0.529 0.000 2.720 143 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 143 T C 2.066 176.264 174.700 -0.837 0.000 1.037 143 T CA 1.306 62.992 62.100 -0.690 0.000 1.144 143 T CB -0.306 68.110 68.868 -0.754 0.000 0.864 143 T HN 0.260 nan 8.240 nan 0.000 0.444 144 R N 0.822 120.936 120.500 -0.644 0.000 2.080 144 R HA -0.082 4.258 4.340 -0.000 0.000 0.236 144 R C 2.669 178.813 176.300 -0.260 0.000 1.137 144 R CA 1.469 57.285 56.100 -0.473 0.000 0.943 144 R CB -0.137 29.998 30.300 -0.275 0.000 0.846 144 R HN 0.360 nan 8.270 nan 0.000 0.431 145 R N 0.393 120.773 120.500 -0.199 0.000 2.082 145 R HA -0.146 4.193 4.340 -0.000 0.000 0.234 145 R C 2.451 178.725 176.300 -0.043 0.000 1.136 145 R CA 1.921 57.964 56.100 -0.095 0.000 0.935 145 R CB -0.266 29.970 30.300 -0.107 0.000 0.842 145 R HN 0.208 nan 8.270 nan 0.000 0.430 146 K N -0.548 119.812 120.400 -0.067 0.000 2.074 146 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 146 K C 1.895 178.617 176.600 0.203 0.000 1.048 146 K CA 1.643 57.961 56.287 0.051 0.000 0.926 146 K CB -0.142 32.393 32.500 0.059 0.000 0.713 146 K HN 0.248 nan 8.250 nan 0.000 0.444 147 W N 1.337 122.524 121.300 -0.188 0.000 2.436 147 W HA -0.023 4.637 4.660 -0.000 0.000 0.284 147 W C 1.793 178.306 176.519 -0.011 0.000 1.225 147 W CA 0.416 57.644 57.345 -0.196 0.000 1.271 147 W CB -0.591 28.503 29.460 -0.609 0.000 1.114 147 W HN 0.193 nan 8.180 nan 0.000 0.559 148 E N -0.154 120.176 120.200 0.217 0.000 2.106 148 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 148 E C 1.929 178.636 176.600 0.177 0.000 0.984 148 E CA 1.239 57.794 56.400 0.259 0.000 0.806 148 E CB -0.224 29.594 29.700 0.197 0.000 0.750 148 E HN 0.278 nan 8.360 nan 0.000 0.458 149 Q N -0.136 119.737 119.800 0.121 0.000 2.297 149 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 149 Q C 1.740 177.786 176.000 0.077 0.000 0.962 149 Q CA 1.310 57.161 55.803 0.082 0.000 0.879 149 Q CB 0.360 29.128 28.738 0.050 0.000 0.947 149 Q HN 0.169 nan 8.270 nan 0.000 0.462 150 S N -2.051 113.704 115.700 0.092 0.000 2.540 150 S HA 0.253 4.723 4.470 -0.000 0.000 0.218 150 S C 1.239 175.875 174.600 0.059 0.000 0.977 150 S CA 0.095 58.327 58.200 0.053 0.000 0.918 150 S CB 0.639 63.852 63.200 0.021 0.000 0.806 150 S HN 0.397 nan 8.310 nan 0.000 0.496 151 G N 1.321 110.191 108.800 0.117 0.000 2.283 151 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.280 151 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.280 151 G C 0.992 175.989 174.900 0.161 0.000 1.029 151 G CA 0.285 45.470 45.100 0.142 0.000 0.840 151 G HN 1.063 nan 8.290 nan 0.000 0.505 152 A N 0.062 123.000 122.820 0.196 0.000 1.892 152 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 152 A C 2.929 180.782 177.584 0.448 0.000 1.188 152 A CA 2.945 55.087 52.037 0.176 0.000 0.631 152 A CB -1.021 18.035 19.000 0.092 0.000 0.822 152 A HN 1.953 nan 8.150 nan 0.000 0.447 153 A N -0.486 122.736 122.820 0.670 0.000 1.917 153 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 153 A C 1.879 179.614 177.584 0.251 0.000 1.182 153 A CA 2.259 54.550 52.037 0.423 0.000 0.633 153 A CB -0.604 18.485 19.000 0.149 0.000 0.819 153 A HN 0.573 nan 8.150 nan 0.000 0.448 154 E N -1.321 118.995 120.200 0.194 0.000 2.051 154 E HA -0.181 4.168 4.350 -0.000 0.000 0.192 154 E C 1.838 178.508 176.600 0.116 0.000 0.991 154 E CA 1.556 58.029 56.400 0.123 0.000 0.799 154 E CB -0.439 29.320 29.700 0.098 0.000 0.748 154 E HN 0.916 nan 8.360 nan 0.000 0.449 155 H N -0.941 118.122 119.070 -0.012 0.000 2.290 155 H HA -0.200 4.355 4.556 -0.000 0.000 0.298 155 H C 1.576 176.868 175.328 -0.061 0.000 1.087 155 H CA 1.961 57.943 56.048 -0.109 0.000 1.291 155 H CB -0.265 29.331 29.762 -0.277 0.000 1.369 155 H HN 0.191 nan 8.280 nan 0.000 0.492 156 Y N 0.774 121.173 120.300 0.164 0.000 2.224 156 Y HA -0.148 4.402 4.550 -0.000 0.000 0.289 156 Y C 2.770 178.726 175.900 0.093 0.000 1.146 156 Y CA 1.534 59.708 58.100 0.124 0.000 1.182 156 Y CB -0.411 38.181 38.460 0.219 0.000 0.983 156 Y HN 0.259 nan 8.280 nan 0.000 0.524 157 K N 0.323 120.843 120.400 0.199 0.000 2.063 157 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 157 K C 2.291 178.920 176.600 0.049 0.000 1.048 157 K CA 1.259 57.603 56.287 0.095 0.000 0.928 157 K CB -0.302 32.230 32.500 0.053 0.000 0.713 157 K HN 0.251 nan 8.250 nan 0.000 0.442 158 A N 0.295 123.129 122.820 0.023 0.000 1.902 158 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 158 A C 2.051 179.630 177.584 -0.009 0.000 1.181 158 A CA 1.462 53.493 52.037 -0.010 0.000 0.623 158 A CB -0.870 18.111 19.000 -0.031 0.000 0.818 158 A HN 0.615 nan 8.150 nan 0.000 0.443 159 Y N 0.593 120.828 120.300 -0.108 0.000 2.114 159 Y HA -0.163 4.386 4.550 -0.000 0.000 0.284 159 Y C 1.885 177.792 175.900 0.012 0.000 1.143 159 Y CA 1.987 60.047 58.100 -0.067 0.000 1.135 159 Y CB -0.426 37.978 38.460 -0.094 0.000 0.980 159 Y HN 0.189 nan 8.280 nan 0.000 0.499 160 L N 0.074 121.240 121.223 -0.095 0.000 2.131 160 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 160 L C 2.165 178.940 176.870 -0.159 0.000 1.092 160 L CA 1.735 56.486 54.840 -0.150 0.000 0.759 160 L CB -0.419 41.686 42.059 0.076 0.000 0.903 160 L HN 0.297 nan 8.230 nan 0.000 0.435 161 E N -0.865 119.272 120.200 -0.105 0.000 2.400 161 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 161 E C 1.620 178.158 176.600 -0.103 0.000 1.012 161 E CA 0.443 56.794 56.400 -0.081 0.000 0.875 161 E CB 0.357 30.033 29.700 -0.041 0.000 0.859 161 E HN 0.510 nan 8.360 nan 0.000 0.498 162 G N 0.662 109.383 108.800 -0.131 0.000 2.508 162 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.217 162 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.217 162 G C 1.022 175.841 174.900 -0.135 0.000 2.004 162 G CA -0.156 44.879 45.100 -0.108 0.000 0.750 162 G HN -0.005 nan 8.290 nan 0.000 0.730 163 E N -0.463 119.681 120.200 -0.094 0.000 2.068 163 E HA -0.287 4.063 4.350 -0.000 0.000 0.207 163 E C 2.501 179.082 176.600 -0.031 0.000 1.032 163 E CA 1.761 58.182 56.400 0.035 0.000 0.839 163 E CB -0.373 29.391 29.700 0.107 0.000 0.758 163 E HN 0.351 nan 8.360 nan 0.000 0.457 164 c N 0.260 118.603 118.600 -0.428 0.000 2.401 164 c HA -0.136 4.434 4.570 -0.000 0.000 0.276 164 c C 2.710 176.715 174.090 -0.140 0.000 1.233 164 c CA 1.038 57.177 56.329 -0.316 0.000 1.753 164 c CB -0.839 41.346 42.510 -0.542 0.000 2.029 164 c HN 0.250 nan 8.230 nan 0.000 0.478 165 V N 0.169 119.951 119.914 -0.221 0.000 2.323 165 V HA -0.164 3.956 4.120 -0.000 0.000 0.244 165 V C 2.435 178.241 176.094 -0.480 0.000 1.041 165 V CA 2.371 64.476 62.300 -0.326 0.000 1.025 165 V CB -0.863 30.777 31.823 -0.305 0.000 0.656 165 V HN 0.553 nan 8.190 nan 0.000 0.451 166 E N -1.038 118.962 120.200 -0.334 0.000 2.085 166 E HA -0.247 4.102 4.350 -0.000 0.000 0.194 166 E C 1.987 178.344 176.600 -0.405 0.000 0.994 166 E CA 1.998 58.183 56.400 -0.358 0.000 0.801 166 E CB -0.167 29.350 29.700 -0.305 0.000 0.743 166 E HN 0.720 nan 8.360 nan 0.000 0.453 167 W N -0.308 120.822 121.300 -0.285 0.000 2.494 167 W HA 0.004 4.664 4.660 -0.000 0.000 0.286 167 W C 1.954 178.090 176.519 -0.637 0.000 1.218 167 W CA -0.105 56.959 57.345 -0.468 0.000 1.313 167 W CB -0.298 28.950 29.460 -0.353 0.000 1.105 167 W HN 0.145 nan 8.180 nan 0.000 0.561 168 L N 0.152 121.303 121.223 -0.120 0.000 2.012 168 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 168 L C 2.200 178.977 176.870 -0.155 0.000 1.073 168 L CA 2.191 56.986 54.840 -0.075 0.000 0.748 168 L CB -1.376 40.646 42.059 -0.062 0.000 0.891 168 L HN 0.147 nan 8.230 nan 0.000 0.431 169 H N -0.949 117.975 119.070 -0.243 0.000 2.289 169 H HA -0.260 4.296 4.556 -0.000 0.000 0.296 169 H C 2.387 177.657 175.328 -0.098 0.000 1.091 169 H CA 1.535 57.480 56.048 -0.172 0.000 1.274 169 H CB -0.017 29.777 29.762 0.055 0.000 1.364 169 H HN 0.324 nan 8.280 nan 0.000 0.490 170 R N 0.470 120.939 120.500 -0.051 0.000 2.081 170 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 170 R C 1.793 178.117 176.300 0.040 0.000 1.131 170 R CA 1.639 57.685 56.100 -0.090 0.000 0.960 170 R CB -0.280 29.832 30.300 -0.312 0.000 0.856 170 R HN 0.287 nan 8.270 nan 0.000 0.436 171 Y N 0.835 121.180 120.300 0.076 0.000 2.224 171 Y HA -0.116 4.434 4.550 -0.000 0.000 0.289 171 Y C 2.079 177.808 175.900 -0.285 0.000 1.146 171 Y CA 0.743 58.860 58.100 0.028 0.000 1.182 171 Y CB -0.524 37.958 38.460 0.037 0.000 0.983 171 Y HN 0.066 nan 8.280 nan 0.000 0.524 172 L N -0.449 120.677 121.223 -0.161 0.000 2.141 172 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 172 L C 2.114 178.915 176.870 -0.116 0.000 1.094 172 L CA 1.393 56.044 54.840 -0.315 0.000 0.763 172 L CB -0.348 41.345 42.059 -0.610 0.000 0.908 172 L HN 0.156 nan 8.230 nan 0.000 0.437 173 K N -0.446 119.969 120.400 0.024 0.000 2.021 173 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 173 K C 1.841 178.455 176.600 0.022 0.000 1.047 173 K CA 0.885 57.205 56.287 0.054 0.000 0.943 173 K CB -0.158 32.389 32.500 0.079 0.000 0.725 173 K HN 0.081 nan 8.250 nan 0.000 0.439 174 N N 0.440 119.180 118.700 0.067 0.000 2.247 174 N HA -0.115 4.625 4.740 -0.000 0.000 0.189 174 N C 0.584 176.166 175.510 0.121 0.000 1.009 174 N CA 1.419 54.558 53.050 0.149 0.000 0.872 174 N CB -0.079 38.606 38.487 0.330 0.000 0.980 174 N HN 0.325 nan 8.380 nan 0.000 0.436 175 G N -0.603 108.127 108.800 -0.117 0.000 4.184 175 G HA2 0.048 4.008 3.960 -0.000 0.000 0.282 175 G HA3 0.048 4.008 3.960 -0.000 0.000 0.282 175 G C 0.250 174.965 174.900 -0.308 0.000 1.223 175 G CA -0.473 44.486 45.100 -0.234 0.000 0.773 175 G HN 0.035 nan 8.290 nan 0.000 0.519 176 N N 0.888 119.506 118.700 -0.137 0.000 2.409 176 N HA -0.035 4.705 4.740 -0.000 0.000 0.179 176 N C 2.193 177.669 175.510 -0.058 0.000 1.032 176 N CA 1.034 54.030 53.050 -0.090 0.000 0.898 176 N CB 0.408 38.885 38.487 -0.018 0.000 0.971 176 N HN 0.457 nan 8.380 nan 0.000 0.441 177 A N -0.079 122.713 122.820 -0.046 0.000 1.843 177 A HA -0.018 4.302 4.320 -0.000 0.000 0.213 177 A C 1.995 179.563 177.584 -0.027 0.000 1.202 177 A CA 1.499 53.526 52.037 -0.016 0.000 0.607 177 A CB -0.974 18.030 19.000 0.007 0.000 0.847 177 A HN 0.300 nan 8.150 nan 0.000 0.445 178 T N -0.103 114.422 114.554 -0.049 0.000 3.227 178 T HA 0.167 4.516 4.350 -0.000 0.000 0.257 178 T C 0.645 175.297 174.700 -0.081 0.000 1.162 178 T CA 0.570 62.651 62.100 -0.032 0.000 1.051 178 T CB 0.015 68.916 68.868 0.055 0.000 0.953 178 T HN 0.150 nan 8.240 nan 0.000 0.535 179 L N -0.162 120.988 121.223 -0.121 0.000 3.520 179 L HA 0.440 4.780 4.340 -0.000 0.000 0.323 179 L C 0.778 177.656 176.870 0.012 0.000 1.246 179 L CA 0.384 55.165 54.840 -0.099 0.000 1.085 179 L CB 0.341 42.209 42.059 -0.317 0.000 1.477 179 L HN 0.196 nan 8.230 nan 0.000 0.624 180 L N 0.282 121.525 121.223 0.033 0.000 2.590 180 L HA 0.223 4.563 4.340 -0.000 0.000 0.227 180 L C 1.498 178.434 176.870 0.111 0.000 1.099 180 L CA 0.285 55.182 54.840 0.096 0.000 0.872 180 L CB -0.128 41.980 42.059 0.082 0.000 1.088 180 L HN 0.148 nan 8.230 nan 0.000 0.479 181 R N 0.510 121.073 120.500 0.105 0.000 2.539 181 R HA 0.295 4.635 4.340 -0.000 0.000 0.275 181 R C -0.617 175.810 176.300 0.211 0.000 1.077 181 R CA 0.383 56.559 56.100 0.125 0.000 1.097 181 R CB 0.080 30.433 30.300 0.089 0.000 1.018 181 R HN 0.195 nan 8.270 nan 0.000 0.483 182 T N -0.963 113.718 114.554 0.211 0.000 2.908 182 T HA 0.367 4.717 4.350 -0.000 0.000 0.290 182 T C -0.809 174.046 174.700 0.258 0.000 1.034 182 T CA -1.052 61.228 62.100 0.300 0.000 1.010 182 T CB 1.974 70.998 68.868 0.260 0.000 1.068 182 T HN 0.578 nan 8.240 nan 0.000 0.481 183 D N 2.076 122.663 120.400 0.311 0.000 2.256 183 D HA 0.388 5.027 4.640 -0.000 0.000 0.240 183 D C -0.157 176.251 176.300 0.180 0.000 1.062 183 D CA -0.407 53.721 54.000 0.212 0.000 0.832 183 D CB 1.919 42.833 40.800 0.190 0.000 1.135 183 D HN 0.483 nan 8.370 nan 0.000 0.484 184 S N 2.318 118.090 115.700 0.120 0.000 2.585 184 S HA 0.271 4.740 4.470 -0.000 0.000 0.273 184 S C -2.121 172.493 174.600 0.024 0.000 1.339 184 S CA -0.899 57.331 58.200 0.050 0.000 1.028 184 S CB 0.754 63.993 63.200 0.065 0.000 0.906 184 S HN 0.371 nan 8.310 nan 0.000 0.528 185 P HA 0.299 nan 4.420 nan 0.000 0.279 185 P C -1.314 176.025 177.300 0.066 0.000 1.239 185 P CA -0.534 62.586 63.100 0.033 0.000 0.789 185 P CB 0.461 32.038 31.700 -0.205 0.000 0.933 186 K N 1.692 122.175 120.400 0.138 0.000 2.265 186 K HA 0.668 4.987 4.320 -0.000 0.000 0.267 186 K C -0.242 176.469 176.600 0.186 0.000 0.994 186 K CA -0.478 55.889 56.287 0.133 0.000 0.860 186 K CB 1.473 34.052 32.500 0.132 0.000 1.099 186 K HN 0.454 nan 8.250 nan 0.000 0.448 187 A N 3.394 126.307 122.820 0.154 0.000 2.350 187 A HA 0.673 4.993 4.320 -0.000 0.000 0.324 187 A C -1.041 176.688 177.584 0.242 0.000 1.118 187 A CA -0.601 51.532 52.037 0.161 0.000 0.783 187 A CB 0.634 19.665 19.000 0.052 0.000 1.236 187 A HN 0.917 nan 8.150 nan 0.000 0.457 188 H N -0.905 118.293 119.070 0.213 0.000 3.014 188 H HA 0.692 5.248 4.556 -0.000 0.000 0.337 188 H C -2.130 173.410 175.328 0.353 0.000 1.320 188 H CA -0.862 55.320 56.048 0.224 0.000 1.128 188 H CB 0.871 30.734 29.762 0.168 0.000 1.862 188 H HN 0.452 nan 8.280 nan 0.000 0.536 189 V N 1.710 121.899 119.914 0.458 0.000 2.628 189 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 189 V C 0.253 176.708 176.094 0.601 0.000 1.045 189 V CA -0.387 62.215 62.300 0.504 0.000 0.905 189 V CB 1.617 33.776 31.823 0.560 0.000 0.997 189 V HN 1.013 nan 8.190 nan 0.000 0.436 190 T N 0.240 115.032 114.554 0.396 0.000 2.887 190 T HA 0.628 4.978 4.350 -0.000 0.000 0.288 190 T C -0.828 173.663 174.700 -0.348 0.000 1.021 190 T CA -0.675 61.498 62.100 0.121 0.000 1.000 190 T CB 1.524 70.564 68.868 0.288 0.000 1.034 190 T HN 0.736 nan 8.240 nan 0.000 0.467 191 H N 0.336 118.829 119.070 -0.962 0.000 2.458 191 H HA 0.537 5.093 4.556 -0.000 0.000 0.330 191 H C -0.968 173.786 175.328 -0.957 0.000 1.111 191 H CA -0.465 54.953 56.048 -1.050 0.000 1.245 191 H CB 0.722 29.595 29.762 -1.482 0.000 1.456 191 H HN 0.845 nan 8.280 nan 0.000 0.488 192 H N 4.792 123.656 119.070 -0.342 0.000 3.021 192 H HA 0.201 4.757 4.556 -0.000 0.000 0.293 192 H C -2.661 172.568 175.328 -0.166 0.000 1.244 192 H CA -1.750 54.197 56.048 -0.169 0.000 1.596 192 H CB 0.957 30.608 29.762 -0.186 0.000 1.720 192 H HN 0.544 nan 8.280 nan 0.000 0.537 193 P HA 0.160 nan 4.420 nan 0.000 0.276 193 P C -0.006 177.289 177.300 -0.009 0.000 1.243 193 P CA -0.185 62.922 63.100 0.012 0.000 0.768 193 P CB 1.869 33.608 31.700 0.065 0.000 0.856 194 R N 1.148 121.624 120.500 -0.040 0.000 2.449 194 R HA 0.374 4.714 4.340 -0.000 0.000 0.130 194 R C 0.741 177.023 176.300 -0.029 0.000 1.404 194 R CA -0.680 55.397 56.100 -0.038 0.000 1.271 194 R CB -0.650 29.614 30.300 -0.061 0.000 1.431 194 R HN 0.366 nan 8.270 nan 0.000 0.477 195 S N 1.348 117.029 115.700 -0.032 0.000 2.566 195 S HA 0.005 4.475 4.470 -0.000 0.000 0.280 195 S C -0.209 174.378 174.600 -0.021 0.000 1.343 195 S CA 0.048 58.234 58.200 -0.024 0.000 1.036 195 S CB 0.279 63.464 63.200 -0.025 0.000 0.866 195 S HN 0.148 nan 8.310 nan 0.000 0.526 196 K N 1.474 121.866 120.400 -0.014 0.000 2.511 196 K HA 0.044 4.364 4.320 -0.000 0.000 0.277 196 K C 1.173 177.766 176.600 -0.012 0.000 1.025 196 K CA 0.965 57.247 56.287 -0.009 0.000 1.112 196 K CB -0.310 32.186 32.500 -0.006 0.000 0.859 196 K HN 0.955 nan 8.250 nan 0.000 0.485 197 G N 2.604 111.399 108.800 -0.008 0.000 2.246 197 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.273 197 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.273 197 G C -0.364 174.522 174.900 -0.023 0.000 1.055 197 G CA 0.194 45.289 45.100 -0.008 0.000 0.851 197 G HN 0.653 nan 8.290 nan 0.000 0.500 198 E N -1.325 118.852 120.200 -0.038 0.000 2.506 198 E HA 0.418 4.768 4.350 -0.000 0.000 0.308 198 E C -0.317 176.221 176.600 -0.103 0.000 0.931 198 E CA -0.325 56.031 56.400 -0.073 0.000 0.800 198 E CB 2.496 32.156 29.700 -0.068 0.000 1.292 198 E HN 0.861 nan 8.360 nan 0.000 0.401 199 V N -0.234 119.576 119.914 -0.173 0.000 3.074 199 V HA 0.763 4.882 4.120 -0.000 0.000 0.314 199 V C -0.303 175.574 176.094 -0.362 0.000 1.117 199 V CA -0.499 61.646 62.300 -0.259 0.000 1.014 199 V CB 2.031 33.648 31.823 -0.343 0.000 1.057 199 V HN 0.530 nan 8.190 nan 0.000 0.438 200 T N 3.592 117.916 114.554 -0.382 0.000 2.824 200 T HA 0.683 5.033 4.350 -0.000 0.000 0.280 200 T C -0.398 174.024 174.700 -0.464 0.000 0.995 200 T CA -0.253 61.627 62.100 -0.365 0.000 1.009 200 T CB 1.041 69.768 68.868 -0.235 0.000 0.955 200 T HN 0.645 nan 8.240 nan 0.000 0.452 201 L N 3.307 124.237 121.223 -0.487 0.000 2.280 201 L HA 0.597 4.937 4.340 -0.000 0.000 0.287 201 L C 0.221 177.004 176.870 -0.145 0.000 1.023 201 L CA -0.827 53.770 54.840 -0.406 0.000 0.819 201 L CB 1.313 42.956 42.059 -0.693 0.000 1.212 201 L HN 0.437 nan 8.230 nan 0.000 0.420 202 R N 2.983 123.514 120.500 0.053 0.000 2.310 202 R HA 0.326 4.665 4.340 -0.000 0.000 0.316 202 R C -0.997 175.428 176.300 0.207 0.000 1.004 202 R CA -0.261 55.867 56.100 0.047 0.000 0.900 202 R CB 0.974 31.170 30.300 -0.174 0.000 1.152 202 R HN 0.677 nan 8.270 nan 0.000 0.513 203 c N 6.535 125.338 118.600 0.338 0.000 2.482 203 c HA 0.472 5.042 4.570 -0.000 0.000 0.378 203 c C -0.670 173.443 174.090 0.039 0.000 1.284 203 c CA -0.537 55.903 56.329 0.184 0.000 1.826 203 c CB -0.894 41.596 42.510 -0.034 0.000 2.473 203 c HN 0.872 nan 8.230 nan 0.000 0.562 204 W N 4.005 125.266 121.300 -0.066 0.000 2.516 204 W HA 0.617 5.277 4.660 -0.000 0.000 0.343 204 W C -0.022 176.502 176.519 0.010 0.000 1.094 204 W CA -0.423 56.906 57.345 -0.025 0.000 1.250 204 W CB 1.314 30.600 29.460 -0.290 0.000 1.308 204 W HN 0.868 nan 8.180 nan 0.000 0.588 205 A N 3.575 126.623 122.820 0.380 0.000 2.359 205 A HA 0.884 5.204 4.320 -0.000 0.000 0.303 205 A C -1.541 176.392 177.584 0.582 0.000 1.066 205 A CA -0.599 51.633 52.037 0.326 0.000 0.730 205 A CB 0.682 19.718 19.000 0.059 0.000 1.211 205 A HN 0.668 nan 8.150 nan 0.000 0.439 206 L N 1.209 122.733 121.223 0.502 0.000 2.393 206 L HA 0.716 5.055 4.340 -0.000 0.000 0.260 206 L C 1.106 178.168 176.870 0.319 0.000 1.002 206 L CA -0.215 54.865 54.840 0.401 0.000 0.818 206 L CB 2.241 44.480 42.059 0.300 0.000 1.369 206 L HN 1.333 nan 8.230 nan 0.000 0.412 207 G N 1.624 110.512 108.800 0.147 0.000 2.179 207 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 207 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 207 G C -0.280 174.694 174.900 0.124 0.000 1.010 207 G CA 0.625 45.773 45.100 0.080 0.000 0.736 207 G HN 0.559 nan 8.290 nan 0.000 0.513 208 F N -1.290 118.712 119.950 0.086 0.000 2.432 208 F HA 0.856 5.382 4.527 -0.000 0.000 0.329 208 F C -0.256 175.714 175.800 0.284 0.000 1.076 208 F CA -2.503 55.505 58.000 0.013 0.000 1.018 208 F CB 1.230 40.040 39.000 -0.316 0.000 1.201 208 F HN 0.149 nan 8.300 nan 0.000 0.489 209 Y N 2.921 123.426 120.300 0.342 0.000 2.482 209 Y HA 0.539 5.089 4.550 -0.000 0.000 0.334 209 Y C -2.974 173.225 175.900 0.498 0.000 1.091 209 Y CA -2.553 55.801 58.100 0.422 0.000 1.027 209 Y CB 2.403 41.012 38.460 0.248 0.000 1.306 209 Y HN 0.451 nan 8.280 nan 0.000 0.446 210 P HA 0.263 nan 4.420 nan 0.000 0.286 210 P C -0.126 177.195 177.300 0.036 0.000 1.293 210 P CA 0.445 63.130 63.100 -0.691 0.000 0.770 210 P CB 0.752 32.079 31.700 -0.623 0.000 1.206 211 A N -0.862 121.776 122.820 -0.303 0.000 2.019 211 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 211 A C 0.253 177.849 177.584 0.021 0.000 1.164 211 A CA 1.295 53.054 52.037 -0.463 0.000 0.644 211 A CB -1.520 16.716 19.000 -1.274 0.000 0.805 211 A HN 0.542 nan 8.150 nan 0.000 0.449 212 D N -0.790 119.575 120.400 -0.059 0.000 2.390 212 D HA 0.532 5.172 4.640 -0.000 0.000 0.249 212 D C -0.356 175.946 176.300 0.004 0.000 1.144 212 D CA 0.680 54.641 54.000 -0.064 0.000 0.880 212 D CB 1.109 41.822 40.800 -0.144 0.000 1.182 212 D HN 0.356 nan 8.370 nan 0.000 0.451 213 I N 0.547 121.114 120.570 -0.006 0.000 2.947 213 I HA 0.305 4.475 4.170 -0.000 0.000 0.301 213 I C -1.477 174.611 176.117 -0.049 0.000 1.453 213 I CA -0.336 60.940 61.300 -0.040 0.000 0.984 213 I CB 2.174 40.022 38.000 -0.254 0.000 1.333 213 I HN 0.245 nan 8.210 nan 0.000 0.475 214 T N 5.849 120.395 114.554 -0.014 0.000 2.921 214 T HA 0.605 4.955 4.350 -0.000 0.000 0.297 214 T C -1.211 173.531 174.700 0.071 0.000 1.013 214 T CA -0.433 61.673 62.100 0.010 0.000 0.990 214 T CB 1.605 70.452 68.868 -0.035 0.000 1.023 214 T HN 0.182 nan 8.240 nan 0.000 0.447 215 L N 3.331 124.560 121.223 0.010 0.000 2.334 215 L HA 0.833 5.173 4.340 -0.000 0.000 0.276 215 L C 0.661 177.533 176.870 0.003 0.000 1.014 215 L CA -0.330 54.499 54.840 -0.018 0.000 0.815 215 L CB 1.740 43.760 42.059 -0.064 0.000 1.268 215 L HN 0.936 nan 8.230 nan 0.000 0.428 216 T N -2.356 112.177 114.554 -0.035 0.000 2.896 216 T HA 0.658 5.008 4.350 -0.000 0.000 0.297 216 T C -1.236 173.389 174.700 -0.124 0.000 1.108 216 T CA -0.759 61.346 62.100 0.010 0.000 1.004 216 T CB 1.113 70.041 68.868 0.100 0.000 1.159 216 T HN 0.353 nan 8.240 nan 0.000 0.499 217 W N 0.466 121.825 121.300 0.099 0.000 2.689 217 W HA 0.667 5.327 4.660 -0.000 0.000 0.340 217 W C -0.108 176.477 176.519 0.111 0.000 1.060 217 W CA -0.601 56.816 57.345 0.120 0.000 1.218 217 W CB 2.286 31.825 29.460 0.133 0.000 1.410 217 W HN 0.698 nan 8.180 nan 0.000 0.528 218 Q N 2.333 122.403 119.800 0.449 0.000 2.331 218 Q HA 0.524 4.864 4.340 -0.000 0.000 0.272 218 Q C -1.642 174.437 176.000 0.131 0.000 1.062 218 Q CA -1.244 54.696 55.803 0.230 0.000 0.806 218 Q CB 2.927 31.746 28.738 0.136 0.000 1.312 218 Q HN 0.439 nan 8.270 nan 0.000 0.431 219 L N 3.621 124.833 121.223 -0.017 0.000 2.298 219 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 219 L C -0.024 176.775 176.870 -0.118 0.000 1.013 219 L CA 0.255 54.950 54.840 -0.242 0.000 0.824 219 L CB 0.531 42.406 42.059 -0.305 0.000 1.221 219 L HN 0.787 nan 8.230 nan 0.000 0.418 220 N N 2.636 121.269 118.700 -0.112 0.000 1.149 220 N HA -0.325 4.415 4.740 -0.000 0.000 0.118 220 N C 0.938 176.439 175.510 -0.016 0.000 0.756 220 N CA 1.674 54.693 53.050 -0.051 0.000 0.861 220 N CB -1.188 37.269 38.487 -0.050 0.000 1.099 220 N HN 0.984 nan 8.380 nan 0.000 0.597 221 G N 0.544 109.339 108.800 -0.009 0.000 3.475 221 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.670 221 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.670 221 G C 0.753 175.664 174.900 0.018 0.000 0.911 221 G CA 2.201 47.303 45.100 0.005 0.000 0.746 221 G HN 0.838 nan 8.290 nan 0.000 1.236 222 E N -0.805 119.410 120.200 0.024 0.000 2.794 222 E HA 0.342 4.692 4.350 -0.000 0.000 0.203 222 E C -0.270 176.356 176.600 0.044 0.000 0.953 222 E CA 0.106 56.527 56.400 0.035 0.000 1.284 222 E CB 0.567 30.282 29.700 0.025 0.000 1.077 222 E HN 0.377 nan 8.360 nan 0.000 0.508 223 E N -0.258 119.971 120.200 0.048 0.000 2.331 223 E HA 0.631 4.981 4.350 -0.000 0.000 0.275 223 E C -1.922 174.730 176.600 0.087 0.000 0.895 223 E CA -0.747 55.689 56.400 0.059 0.000 0.753 223 E CB 1.395 31.119 29.700 0.039 0.000 1.216 223 E HN 0.007 nan 8.360 nan 0.000 0.434 224 L N 3.593 124.886 121.223 0.116 0.000 2.491 224 L HA 0.305 4.645 4.340 -0.000 0.000 0.260 224 L C -0.300 176.651 176.870 0.136 0.000 1.200 224 L CA 0.236 55.161 54.840 0.143 0.000 0.882 224 L CB 1.245 43.440 42.059 0.226 0.000 1.058 224 L HN 0.714 nan 8.230 nan 0.000 0.487 225 T N -2.243 112.363 114.554 0.088 0.000 3.174 225 T HA 0.130 4.480 4.350 -0.000 0.000 0.269 225 T C 0.545 175.277 174.700 0.052 0.000 1.017 225 T CA -0.243 61.899 62.100 0.069 0.000 0.899 225 T CB 0.133 69.028 68.868 0.046 0.000 1.077 225 T HN 0.410 nan 8.240 nan 0.000 0.552 226 Q N 2.706 122.539 119.800 0.054 0.000 2.337 226 Q HA -0.015 4.325 4.340 -0.000 0.000 0.255 226 Q C -0.199 175.818 176.000 0.028 0.000 1.205 226 Q CA 0.425 56.250 55.803 0.037 0.000 0.902 226 Q CB -0.437 28.324 28.738 0.039 0.000 1.433 226 Q HN 0.386 nan 8.270 nan 0.000 0.471 227 D N 3.380 123.793 120.400 0.021 0.000 2.706 227 D HA -0.250 4.390 4.640 -0.000 0.000 0.230 227 D C -0.278 176.035 176.300 0.023 0.000 1.184 227 D CA 0.659 54.668 54.000 0.015 0.000 0.628 227 D CB -0.620 40.182 40.800 0.003 0.000 1.019 227 D HN 0.685 nan 8.370 nan 0.000 0.415 228 M N 0.780 120.407 119.600 0.046 0.000 2.269 228 M HA -0.041 4.439 4.480 -0.000 0.000 0.350 228 M C 0.453 176.795 176.300 0.069 0.000 1.429 228 M CA 0.689 56.036 55.300 0.078 0.000 1.063 228 M CB 0.397 33.074 32.600 0.128 0.000 1.841 228 M HN 0.106 nan 8.290 nan 0.000 0.455 229 E N 5.218 125.476 120.200 0.097 0.000 2.197 229 E HA 0.473 4.823 4.350 -0.000 0.000 0.281 229 E C -1.452 175.209 176.600 0.102 0.000 0.995 229 E CA -0.772 55.693 56.400 0.110 0.000 0.808 229 E CB 0.833 30.646 29.700 0.188 0.000 1.093 229 E HN 0.570 nan 8.360 nan 0.000 0.394 230 L N 2.132 123.278 121.223 -0.129 0.000 2.251 230 L HA 0.736 5.076 4.340 -0.000 0.000 0.244 230 L C -0.829 175.570 176.870 -0.786 0.000 1.095 230 L CA -1.134 53.453 54.840 -0.421 0.000 0.910 230 L CB 0.538 42.467 42.059 -0.217 0.000 1.516 230 L HN 0.262 nan 8.230 nan 0.000 0.429 231 V N -2.954 116.392 119.914 -0.945 0.000 2.914 231 V HA 0.703 4.823 4.120 -0.000 0.000 0.314 231 V C -0.303 175.567 176.094 -0.374 0.000 1.084 231 V CA -0.701 61.183 62.300 -0.693 0.000 0.963 231 V CB 1.569 32.860 31.823 -0.886 0.000 1.025 231 V HN 0.818 nan 8.190 nan 0.000 0.432 232 E N 1.278 121.342 120.200 -0.226 0.000 2.415 232 E HA 0.181 4.530 4.350 -0.000 0.000 0.262 232 E C 0.253 176.805 176.600 -0.080 0.000 1.038 232 E CA 0.170 56.496 56.400 -0.123 0.000 0.921 232 E CB 0.531 30.185 29.700 -0.076 0.000 0.950 232 E HN 0.841 nan 8.360 nan 0.000 0.438 233 T N 3.659 118.198 114.554 -0.025 0.000 2.888 233 T HA 0.217 4.567 4.350 -0.000 0.000 0.301 233 T C 0.383 175.143 174.700 0.101 0.000 1.001 233 T CA -0.064 62.073 62.100 0.060 0.000 1.147 233 T CB 0.115 69.016 68.868 0.054 0.000 0.931 233 T HN 0.275 nan 8.240 nan 0.000 0.541 234 R N 3.422 124.036 120.500 0.191 0.000 2.686 234 R HA 0.586 4.926 4.340 -0.000 0.000 0.286 234 R C -3.097 173.397 176.300 0.322 0.000 0.969 234 R CA -2.495 53.734 56.100 0.215 0.000 0.898 234 R CB 0.797 31.181 30.300 0.140 0.000 1.183 234 R HN 0.265 nan 8.270 nan 0.000 0.456 235 P HA 0.044 nan 4.420 nan 0.000 0.276 235 P C -0.049 177.203 177.300 -0.079 0.000 1.235 235 P CA -0.164 62.905 63.100 -0.052 0.000 0.772 235 P CB 1.547 33.218 31.700 -0.048 0.000 0.871 236 A N 3.621 126.334 122.820 -0.178 0.000 1.969 236 A HA 0.157 4.476 4.320 -0.000 0.000 0.218 236 A C 1.739 179.268 177.584 -0.092 0.000 1.169 236 A CA 1.890 53.870 52.037 -0.095 0.000 0.635 236 A CB -1.352 17.581 19.000 -0.112 0.000 0.810 236 A HN 0.693 nan 8.150 nan 0.000 0.445 237 G N -0.524 108.186 108.800 -0.150 0.000 2.231 237 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.206 237 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.206 237 G C 0.370 175.198 174.900 -0.120 0.000 0.996 237 G CA 0.793 45.827 45.100 -0.109 0.000 0.645 237 G HN 0.828 nan 8.290 nan 0.000 0.498 238 D N 0.276 120.589 120.400 -0.144 0.000 2.388 238 D HA 0.446 5.085 4.640 -0.000 0.000 0.221 238 D C 1.700 177.899 176.300 -0.168 0.000 1.133 238 D CA 0.566 54.491 54.000 -0.126 0.000 0.831 238 D CB -0.247 40.497 40.800 -0.094 0.000 0.962 238 D HN 1.581 nan 8.370 nan 0.000 0.502 239 G N 0.034 108.688 108.800 -0.242 0.000 2.234 239 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 239 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 239 G C 0.572 175.237 174.900 -0.392 0.000 0.997 239 G CA 0.389 45.312 45.100 -0.295 0.000 0.623 239 G HN 0.800 nan 8.290 nan 0.000 0.514 240 T N -1.334 112.991 114.554 -0.380 0.000 2.910 240 T HA 0.809 5.159 4.350 -0.000 0.000 0.279 240 T C -0.087 174.179 174.700 -0.722 0.000 0.989 240 T CA -0.644 61.245 62.100 -0.351 0.000 0.968 240 T CB 2.106 70.881 68.868 -0.156 0.000 1.135 240 T HN 0.431 nan 8.240 nan 0.000 0.562 241 F N -0.514 119.177 119.950 -0.431 0.000 2.631 241 F HA 0.633 5.160 4.527 -0.000 0.000 0.328 241 F C 0.255 175.638 175.800 -0.696 0.000 1.067 241 F CA -1.062 56.605 58.000 -0.554 0.000 0.969 241 F CB 2.352 40.987 39.000 -0.609 0.000 1.332 241 F HN 0.570 nan 8.300 nan 0.000 0.490 242 Q N 0.729 120.516 119.800 -0.022 0.000 2.456 242 Q HA 0.664 5.004 4.340 -0.000 0.000 0.283 242 Q C -1.541 174.701 176.000 0.403 0.000 1.084 242 Q CA -1.329 54.641 55.803 0.278 0.000 0.801 242 Q CB 3.778 32.702 28.738 0.310 0.000 1.434 242 Q HN 0.498 nan 8.270 nan 0.000 0.419 243 K N 1.237 121.910 120.400 0.455 0.000 2.598 243 K HA 0.415 4.735 4.320 -0.000 0.000 0.271 243 K C -2.023 174.646 176.600 0.115 0.000 0.947 243 K CA -0.595 55.809 56.287 0.196 0.000 0.854 243 K CB 1.771 34.396 32.500 0.208 0.000 1.401 243 K HN 0.751 nan 8.250 nan 0.000 0.415 244 W N 1.071 122.256 121.300 -0.192 0.000 3.029 244 W HA 0.847 5.507 4.660 -0.000 0.000 0.339 244 W C -1.828 174.567 176.519 -0.207 0.000 1.198 244 W CA -1.096 56.022 57.345 -0.377 0.000 1.148 244 W CB 1.416 30.270 29.460 -1.011 0.000 1.451 244 W HN 0.673 nan 8.180 nan 0.000 0.564 245 A N 2.024 125.044 122.820 0.333 0.000 2.422 245 A HA 0.705 5.025 4.320 -0.000 0.000 0.302 245 A C -0.755 177.204 177.584 0.624 0.000 1.041 245 A CA -0.430 51.846 52.037 0.398 0.000 0.708 245 A CB 1.611 20.747 19.000 0.227 0.000 1.257 245 A HN 0.875 nan 8.150 nan 0.000 0.414 246 S N 0.395 116.404 115.700 0.515 0.000 2.634 246 S HA 0.897 5.366 4.470 -0.000 0.000 0.296 246 S C -0.941 173.622 174.600 -0.063 0.000 1.104 246 S CA -0.699 57.619 58.200 0.197 0.000 0.920 246 S CB 1.696 64.906 63.200 0.018 0.000 1.111 246 S HN 1.980 nan 8.310 nan 0.000 0.493 247 V N 0.996 120.654 119.914 -0.428 0.000 3.048 247 V HA 0.648 4.768 4.120 -0.000 0.000 0.303 247 V C -0.876 174.934 176.094 -0.473 0.000 1.214 247 V CA -0.482 61.543 62.300 -0.458 0.000 0.984 247 V CB 2.193 33.610 31.823 -0.676 0.000 1.054 247 V HN 1.398 nan 8.190 nan 0.000 0.430 248 V N 4.529 124.252 119.914 -0.318 0.000 2.583 248 V HA 0.893 5.013 4.120 -0.000 0.000 0.287 248 V C -0.672 175.195 176.094 -0.379 0.000 1.051 248 V CA 0.037 62.159 62.300 -0.297 0.000 1.010 248 V CB 1.239 32.961 31.823 -0.168 0.000 0.988 248 V HN 0.746 nan 8.190 nan 0.000 0.478 249 V N 5.165 124.827 119.914 -0.419 0.000 2.851 249 V HA 0.459 4.579 4.120 -0.000 0.000 0.307 249 V C -2.581 173.361 176.094 -0.254 0.000 1.129 249 V CA -1.523 60.475 62.300 -0.503 0.000 0.932 249 V CB 2.327 33.582 31.823 -0.948 0.000 1.024 249 V HN 0.847 nan 8.190 nan 0.000 0.426 250 P HA 0.176 nan 4.420 nan 0.000 0.266 250 P C -0.376 176.908 177.300 -0.027 0.000 1.195 250 P CA -0.063 63.013 63.100 -0.041 0.000 0.768 250 P CB 0.590 32.303 31.700 0.023 0.000 0.838 251 L N 2.380 123.598 121.223 -0.008 0.000 2.397 251 L HA 0.383 4.723 4.340 -0.000 0.000 0.271 251 L C 1.336 178.239 176.870 0.055 0.000 1.148 251 L CA 1.291 56.151 54.840 0.033 0.000 0.825 251 L CB -0.130 41.950 42.059 0.035 0.000 1.117 251 L HN 0.790 nan 8.230 nan 0.000 0.456 252 G N 3.421 112.272 108.800 0.085 0.000 3.597 252 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.256 252 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.256 252 G C -0.356 174.609 174.900 0.109 0.000 1.792 252 G CA -0.489 44.662 45.100 0.085 0.000 1.219 252 G HN 0.493 nan 8.290 nan 0.000 0.577 253 K N 3.398 123.859 120.400 0.101 0.000 2.245 253 K HA 0.231 4.550 4.320 -0.000 0.000 0.281 253 K C 0.724 177.431 176.600 0.179 0.000 1.079 253 K CA 1.166 57.528 56.287 0.126 0.000 1.000 253 K CB 0.135 32.698 32.500 0.105 0.000 1.038 253 K HN 0.914 nan 8.250 nan 0.000 0.430 254 E N 1.296 121.626 120.200 0.216 0.000 2.858 254 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 254 E C -0.002 176.804 176.600 0.344 0.000 0.952 254 E CA -0.197 56.366 56.400 0.272 0.000 1.294 254 E CB 0.312 30.100 29.700 0.146 0.000 1.048 254 E HN 0.216 nan 8.360 nan 0.000 0.485 255 Q N 1.347 121.315 119.800 0.281 0.000 2.356 255 Q HA 0.079 4.419 4.340 -0.000 0.000 0.205 255 Q C 0.724 176.851 176.000 0.211 0.000 0.901 255 Q CA 0.328 56.276 55.803 0.242 0.000 0.938 255 Q CB 0.101 28.934 28.738 0.158 0.000 1.081 255 Q HN 0.462 nan 8.270 nan 0.000 0.517 256 N N -0.497 118.320 118.700 0.195 0.000 2.802 256 N HA 0.038 4.777 4.740 -0.000 0.000 0.288 256 N C -1.152 174.295 175.510 -0.106 0.000 1.268 256 N CA 0.013 53.090 53.050 0.044 0.000 1.035 256 N CB -0.004 38.461 38.487 -0.036 0.000 1.353 256 N HN -0.007 nan 8.380 nan 0.000 0.522 257 Y N -0.360 120.047 120.300 0.178 0.000 2.401 257 Y HA 0.281 4.831 4.550 -0.000 0.000 0.330 257 Y C -0.447 175.724 175.900 0.451 0.000 1.071 257 Y CA -0.604 57.659 58.100 0.271 0.000 1.049 257 Y CB 2.494 41.043 38.460 0.149 0.000 1.239 257 Y HN -0.044 nan 8.280 nan 0.000 0.437 258 T N 3.035 117.944 114.554 0.591 0.000 2.890 258 T HA 0.249 4.599 4.350 -0.000 0.000 0.295 258 T C -1.015 173.689 174.700 0.005 0.000 0.993 258 T CA -0.450 61.826 62.100 0.293 0.000 0.979 258 T CB 0.639 69.591 68.868 0.140 0.000 0.967 258 T HN 0.753 nan 8.240 nan 0.000 0.441 259 c N 4.826 123.120 118.600 -0.510 0.000 2.463 259 c HA 0.745 5.315 4.570 -0.000 0.000 0.380 259 c C 0.182 174.017 174.090 -0.424 0.000 1.264 259 c CA -0.413 55.345 56.329 -0.952 0.000 2.161 259 c CB -0.352 41.384 42.510 -1.290 0.000 2.515 259 c HN 0.920 nan 8.230 nan 0.000 0.565 260 R N 3.442 123.728 120.500 -0.355 0.000 2.575 260 R HA 0.711 5.051 4.340 -0.000 0.000 0.293 260 R C -1.594 174.537 176.300 -0.282 0.000 0.983 260 R CA -0.500 55.429 56.100 -0.284 0.000 0.887 260 R CB 2.123 32.317 30.300 -0.176 0.000 1.184 260 R HN 0.672 nan 8.270 nan 0.000 0.445 261 V N 4.101 123.783 119.914 -0.386 0.000 2.495 261 V HA 0.460 4.579 4.120 -0.000 0.000 0.298 261 V C -1.237 174.620 176.094 -0.396 0.000 1.031 261 V CA -0.849 61.291 62.300 -0.267 0.000 0.871 261 V CB 1.507 33.210 31.823 -0.201 0.000 0.988 261 V HN 0.629 nan 8.190 nan 0.000 0.432 262 Y N 3.487 123.734 120.300 -0.089 0.000 2.331 262 Y HA 0.708 5.258 4.550 -0.000 0.000 0.334 262 Y C 0.012 175.897 175.900 -0.024 0.000 0.960 262 Y CA -0.457 57.610 58.100 -0.055 0.000 1.130 262 Y CB 1.418 39.839 38.460 -0.066 0.000 1.164 262 Y HN 0.699 nan 8.280 nan 0.000 0.458 263 H N 2.704 121.775 119.070 0.000 0.000 3.085 263 H HA 0.122 4.678 4.556 -0.000 0.000 0.356 263 H C 0.181 175.508 175.328 -0.003 0.000 1.178 263 H CA -0.450 55.575 56.048 -0.039 0.000 1.214 263 H CB 2.147 31.843 29.762 -0.111 0.000 1.881 263 H HN 0.922 nan 8.280 nan 0.000 0.538 264 E N 1.945 121.909 120.200 -0.394 0.000 2.409 264 E HA -0.039 4.311 4.350 -0.000 0.000 0.198 264 E C 1.025 177.631 176.600 0.011 0.000 1.024 264 E CA 1.016 57.315 56.400 -0.169 0.000 0.861 264 E CB 0.030 29.590 29.700 -0.233 0.000 0.788 264 E HN 0.656 nan 8.360 nan 0.000 0.521 265 G N 0.983 109.915 108.800 0.220 0.000 2.777 265 G HA2 0.062 4.021 3.960 -0.000 0.000 0.211 265 G HA3 0.062 4.021 3.960 -0.000 0.000 0.211 265 G C 0.571 175.568 174.900 0.161 0.000 1.149 265 G CA -0.270 44.974 45.100 0.240 0.000 0.785 265 G HN 0.045 nan 8.290 nan 0.000 0.536 266 L N 1.373 122.683 121.223 0.145 0.000 2.417 266 L HA 0.279 4.619 4.340 -0.000 0.000 0.268 266 L C -0.599 176.298 176.870 0.045 0.000 1.158 266 L CA -2.115 52.767 54.840 0.071 0.000 0.819 266 L CB 1.187 43.268 42.059 0.037 0.000 1.112 266 L HN -0.022 nan 8.230 nan 0.000 0.458 267 P HA -0.047 nan 4.420 nan 0.000 0.222 267 P C -0.266 177.040 177.300 0.009 0.000 1.153 267 P CA 0.824 63.935 63.100 0.020 0.000 0.798 267 P CB 0.565 32.274 31.700 0.016 0.000 0.796 268 E N -1.327 118.871 120.200 -0.004 0.000 2.423 268 E HA 0.457 4.807 4.350 -0.000 0.000 0.280 268 E C -3.259 173.301 176.600 -0.067 0.000 1.030 268 E CA -2.600 53.788 56.400 -0.021 0.000 0.812 268 E CB 0.488 30.176 29.700 -0.021 0.000 1.313 268 E HN -0.253 nan 8.360 nan 0.000 0.456 269 P HA 0.041 nan 4.420 nan 0.000 0.266 269 P C -0.431 176.719 177.300 -0.251 0.000 1.195 269 P CA 0.098 63.012 63.100 -0.309 0.000 0.768 269 P CB 0.359 31.695 31.700 -0.607 0.000 0.838 270 L N 2.139 123.209 121.223 -0.256 0.000 2.417 270 L HA 0.273 4.613 4.340 -0.000 0.000 0.268 270 L C 0.664 177.415 176.870 -0.199 0.000 1.158 270 L CA 0.310 55.044 54.840 -0.176 0.000 0.819 270 L CB 0.215 42.193 42.059 -0.136 0.000 1.112 270 L HN 0.344 nan 8.230 nan 0.000 0.458 271 T N 4.033 118.513 114.554 -0.124 0.000 2.841 271 T HA 0.703 5.053 4.350 -0.000 0.000 0.283 271 T C -0.502 174.164 174.700 -0.056 0.000 1.000 271 T CA -0.522 61.517 62.100 -0.101 0.000 0.977 271 T CB 1.885 70.713 68.868 -0.067 0.000 0.979 271 T HN 0.336 nan 8.240 nan 0.000 0.446 272 L N 2.768 123.961 121.223 -0.050 0.000 2.506 272 L HA 0.708 5.048 4.340 -0.000 0.000 0.257 272 L C -1.187 175.724 176.870 0.068 0.000 0.964 272 L CA -0.872 53.968 54.840 0.000 0.000 0.836 272 L CB 2.274 44.315 42.059 -0.030 0.000 1.384 272 L HN 0.731 nan 8.230 nan 0.000 0.410 273 R N 1.212 121.807 120.500 0.158 0.000 2.781 273 R HA 0.253 4.593 4.340 -0.000 0.000 0.268 273 R C -1.335 175.187 176.300 0.369 0.000 1.047 273 R CA -0.879 55.402 56.100 0.303 0.000 0.925 273 R CB 1.297 31.759 30.300 0.269 0.000 1.246 273 R HN 0.739 nan 8.270 nan 0.000 0.456 274 W N 3.538 124.988 121.300 0.249 0.000 2.469 274 W HA 0.074 4.733 4.660 -0.000 0.000 0.321 274 W C -0.742 175.866 176.519 0.149 0.000 1.415 274 W CA 0.107 57.576 57.345 0.205 0.000 1.308 274 W CB 0.690 30.277 29.460 0.212 0.000 1.368 274 W HN 0.622 nan 8.180 nan 0.000 0.546 275 E N 7.828 127.713 120.200 -0.524 0.000 2.101 275 E HA 0.331 4.681 4.350 -0.000 0.000 0.260 275 E C -2.343 173.536 176.600 -1.202 0.000 0.897 275 E CA -1.766 54.234 56.400 -0.666 0.000 0.744 275 E CB 1.036 30.568 29.700 -0.279 0.000 1.140 275 E HN 0.216 nan 8.360 nan 0.000 0.419 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.580 63.100 -0.867 0.000 0.800 276 P CB 0.000 31.443 31.700 -0.429 0.000 0.726