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 1d5y_1_C DATA FIRST_RESID 3 DATA SEQUENCE QAGIIRDLLI WLEGHLDQPL SLDNVAAKAG YSKWHLQRMF KDVTGHAIGA DATA SEQUENCE YIRARRLSKS AVALRLTARP ILDIALQYRF DSQQTFTRAF KKQFAQTPAL DATA SEQUENCE YRRSPEWSAF GIRPPLRLGE FTMPEHKFVT LEDTPLIGVT QSYSCSLEQI DATA SEQUENCE SDFRHEMRYQ FWHDFLGNAP TIPPVLYGLN ETRPSQDKDD EQEVFYTTAL DATA SEQUENCE AQDQADGYVL TGHPVMLQGG EYVMFTYEGL GTGVQEFILT VYGTCMPMLN DATA SEQUENCE LTRRKGQDIE RYYPAEDXXX XDRPINLRCE LLIPIRRKLA AA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.969 176.000 -0.052 0.000 1.003 3 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 3 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 4 A N 1.137 123.929 122.820 -0.048 0.000 2.239 4 A HA 0.171 4.491 4.320 -0.000 0.000 0.209 4 A C 1.470 179.035 177.584 -0.032 0.000 1.171 4 A CA 1.323 53.324 52.037 -0.060 0.000 0.768 4 A CB -0.594 18.372 19.000 -0.058 0.000 0.790 4 A HN 0.851 nan 8.150 nan 0.000 0.478 5 G N -0.552 108.241 108.800 -0.011 0.000 2.813 5 G HA2 0.149 4.109 3.960 -0.000 0.000 0.209 5 G HA3 0.149 4.109 3.960 -0.000 0.000 0.209 5 G C 1.180 176.094 174.900 0.022 0.000 1.150 5 G CA 0.787 45.894 45.100 0.011 0.000 0.785 5 G HN 0.517 nan 8.290 nan 0.000 0.535 6 I N -0.405 120.168 120.570 0.006 0.000 3.172 6 I HA 0.207 4.377 4.170 -0.000 0.000 0.278 6 I C 2.198 178.325 176.117 0.016 0.000 1.174 6 I CA 0.131 61.441 61.300 0.017 0.000 1.445 6 I CB 0.078 38.068 38.000 -0.017 0.000 1.175 6 I HN -0.004 nan 8.210 nan 0.000 0.447 7 I N 1.067 121.630 120.570 -0.013 0.000 2.614 7 I HA -0.215 3.955 4.170 -0.000 0.000 0.258 7 I C 2.646 178.789 176.117 0.043 0.000 1.189 7 I CA 0.831 62.144 61.300 0.022 0.000 1.462 7 I CB -0.227 37.723 38.000 -0.084 0.000 1.092 7 I HN 0.206 nan 8.210 nan 0.000 0.442 8 R N 1.690 122.204 120.500 0.025 0.000 2.082 8 R HA -0.161 4.179 4.340 -0.000 0.000 0.228 8 R C 1.593 177.946 176.300 0.088 0.000 1.140 8 R CA 1.899 58.025 56.100 0.042 0.000 0.920 8 R CB -0.568 29.752 30.300 0.033 0.000 0.828 8 R HN 0.186 nan 8.270 nan 0.000 0.430 9 D N 0.201 120.655 120.400 0.091 0.000 2.390 9 D HA -0.088 4.551 4.640 -0.000 0.000 0.235 9 D C 1.271 177.670 176.300 0.166 0.000 1.040 9 D CA 0.482 54.556 54.000 0.123 0.000 0.923 9 D CB 0.229 41.088 40.800 0.099 0.000 0.886 9 D HN 0.172 nan 8.370 nan 0.000 0.532 10 L N -0.391 120.930 121.223 0.164 0.000 2.286 10 L HA 0.108 4.448 4.340 -0.000 0.000 0.203 10 L C 1.952 179.002 176.870 0.299 0.000 1.068 10 L CA 0.826 55.791 54.840 0.207 0.000 0.811 10 L CB -0.109 42.047 42.059 0.163 0.000 0.989 10 L HN -0.106 nan 8.230 nan 0.000 0.467 11 L N -0.631 120.746 121.223 0.257 0.000 2.141 11 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 11 L C 2.281 179.288 176.870 0.229 0.000 1.094 11 L CA 0.466 55.468 54.840 0.269 0.000 0.763 11 L CB -0.466 41.711 42.059 0.197 0.000 0.908 11 L HN 0.227 nan 8.230 nan 0.000 0.437 12 I N -0.802 119.893 120.570 0.208 0.000 2.454 12 I HA -0.304 3.866 4.170 -0.000 0.000 0.254 12 I C 2.163 178.412 176.117 0.221 0.000 1.156 12 I CA 1.462 62.868 61.300 0.177 0.000 1.433 12 I CB -1.043 37.058 38.000 0.167 0.000 1.082 12 I HN 0.592 nan 8.210 nan 0.000 0.432 13 W N 1.547 122.930 121.300 0.139 0.000 2.488 13 W HA -0.065 4.595 4.660 -0.000 0.000 0.304 13 W C 2.173 178.840 176.519 0.247 0.000 1.175 13 W CA 0.558 58.038 57.345 0.225 0.000 1.365 13 W CB -0.477 29.088 29.460 0.176 0.000 1.131 13 W HN 0.001 nan 8.180 nan 0.000 0.520 14 L N 0.938 122.383 121.223 0.369 0.000 2.079 14 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 14 L C 2.475 179.371 176.870 0.043 0.000 1.081 14 L CA 1.769 56.738 54.840 0.216 0.000 0.752 14 L CB -0.756 41.455 42.059 0.255 0.000 0.896 14 L HN -0.035 nan 8.230 nan 0.000 0.433 15 E N 0.273 120.501 120.200 0.046 0.000 2.106 15 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 15 E C 1.939 178.461 176.600 -0.129 0.000 0.984 15 E CA 1.222 57.611 56.400 -0.019 0.000 0.806 15 E CB -0.193 29.521 29.700 0.023 0.000 0.750 15 E HN 0.344 nan 8.360 nan 0.000 0.458 16 G N -1.801 106.835 108.800 -0.274 0.000 3.042 16 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.212 16 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.212 16 G C 0.689 175.068 174.900 -0.870 0.000 1.166 16 G CA 0.010 44.796 45.100 -0.523 0.000 0.767 16 G HN 0.250 nan 8.290 nan 0.000 0.546 17 H N -0.348 118.522 119.070 -0.333 0.000 2.916 17 H HA 0.250 4.806 4.556 -0.000 0.000 0.262 17 H C 1.867 177.097 175.328 -0.164 0.000 1.178 17 H CA -0.343 55.493 56.048 -0.353 0.000 1.090 17 H CB 0.461 29.797 29.762 -0.711 0.000 1.657 17 H HN 0.242 nan 8.280 nan 0.000 0.601 18 L N 0.221 121.434 121.223 -0.018 0.000 2.131 18 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 18 L C 1.198 178.120 176.870 0.086 0.000 1.092 18 L CA 0.958 55.833 54.840 0.057 0.000 0.759 18 L CB -0.350 41.763 42.059 0.091 0.000 0.903 18 L HN 0.096 nan 8.230 nan 0.000 0.435 19 D N -0.099 120.316 120.400 0.025 0.000 1.236 19 D HA -0.209 4.431 4.640 -0.000 0.000 0.279 19 D C 1.727 177.949 176.300 -0.130 0.000 1.420 19 D CA 1.003 54.947 54.000 -0.094 0.000 1.152 19 D CB -0.153 40.575 40.800 -0.121 0.000 2.257 19 D HN 0.114 nan 8.370 nan 0.000 0.685 20 Q N 0.129 119.856 119.800 -0.121 0.000 1.921 20 Q HA 0.047 4.387 4.340 -0.000 0.000 0.208 20 Q C -1.731 174.243 176.000 -0.043 0.000 0.994 20 Q CA 1.067 56.814 55.803 -0.093 0.000 0.857 20 Q CB -1.647 27.048 28.738 -0.072 0.000 0.925 20 Q HN 0.300 nan 8.270 nan 0.000 0.421 21 P HA -0.106 nan 4.420 nan 0.000 0.261 21 P C -0.973 176.336 177.300 0.015 0.000 1.158 21 P CA 0.262 63.367 63.100 0.009 0.000 0.758 21 P CB 0.276 31.980 31.700 0.007 0.000 0.763 22 L N 3.943 125.174 121.223 0.013 0.000 2.357 22 L HA 0.653 4.993 4.340 -0.000 0.000 0.273 22 L C -0.302 176.581 176.870 0.022 0.000 1.080 22 L CA 0.212 55.054 54.840 0.005 0.000 0.803 22 L CB 0.946 43.000 42.059 -0.008 0.000 1.174 22 L HN 0.516 nan 8.230 nan 0.000 0.443 23 S N 5.133 120.837 115.700 0.006 0.000 2.563 23 S HA 0.697 5.166 4.470 -0.000 0.000 0.279 23 S C -0.942 173.641 174.600 -0.028 0.000 1.155 23 S CA -0.896 57.312 58.200 0.012 0.000 0.928 23 S CB 0.594 63.837 63.200 0.071 0.000 1.107 23 S HN 0.958 nan 8.310 nan 0.000 0.462 24 L N -0.746 120.451 121.223 -0.043 0.000 2.257 24 L HA 0.782 5.122 4.340 -0.000 0.000 0.257 24 L C 0.355 177.168 176.870 -0.094 0.000 1.033 24 L CA -1.031 53.766 54.840 -0.072 0.000 0.835 24 L CB 0.352 42.368 42.059 -0.071 0.000 1.398 24 L HN 0.458 nan 8.230 nan 0.000 0.429 25 D N 0.201 120.525 120.400 -0.128 0.000 2.218 25 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 25 D C 1.517 177.715 176.300 -0.169 0.000 1.007 25 D CA 1.988 55.883 54.000 -0.175 0.000 0.879 25 D CB -0.060 40.602 40.800 -0.230 0.000 0.918 25 D HN 0.574 nan 8.370 nan 0.000 0.449 26 N N -0.268 118.346 118.700 -0.143 0.000 2.092 26 N HA -0.080 4.660 4.740 -0.000 0.000 0.189 26 N C 2.010 177.473 175.510 -0.078 0.000 1.040 26 N CA 0.703 53.683 53.050 -0.116 0.000 0.845 26 N CB -0.439 37.994 38.487 -0.090 0.000 1.017 26 N HN 0.085 nan 8.380 nan 0.000 0.426 27 V N 2.089 121.968 119.914 -0.058 0.000 2.392 27 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 27 V C 2.271 178.343 176.094 -0.035 0.000 1.059 27 V CA 1.761 64.041 62.300 -0.033 0.000 1.051 27 V CB -0.926 30.893 31.823 -0.007 0.000 0.658 27 V HN 0.310 nan 8.190 nan 0.000 0.455 28 A N -0.391 122.401 122.820 -0.046 0.000 2.216 28 A HA 0.174 4.494 4.320 -0.000 0.000 0.214 28 A C 2.108 179.647 177.584 -0.075 0.000 1.160 28 A CA 1.283 53.290 52.037 -0.050 0.000 0.725 28 A CB -0.418 18.532 19.000 -0.083 0.000 0.784 28 A HN 0.570 nan 8.150 nan 0.000 0.472 29 A N -0.398 122.378 122.820 -0.072 0.000 2.275 29 A HA 0.160 4.480 4.320 -0.000 0.000 0.212 29 A C 1.342 178.901 177.584 -0.042 0.000 1.201 29 A CA 0.158 52.168 52.037 -0.046 0.000 0.843 29 A CB -0.258 18.709 19.000 -0.054 0.000 0.873 29 A HN 0.424 nan 8.150 nan 0.000 0.492 30 K N 0.473 120.824 120.400 -0.081 0.000 2.878 30 K HA 0.188 4.508 4.320 -0.000 0.000 0.242 30 K C 0.892 177.393 176.600 -0.166 0.000 0.985 30 K CA 0.366 56.583 56.287 -0.117 0.000 1.168 30 K CB -0.156 32.262 32.500 -0.138 0.000 0.993 30 K HN 0.409 nan 8.250 nan 0.000 0.476 31 A N -0.168 122.601 122.820 -0.085 0.000 2.430 31 A HA 0.360 4.679 4.320 -0.000 0.000 0.243 31 A C 1.362 178.983 177.584 0.063 0.000 1.254 31 A CA 0.380 52.393 52.037 -0.040 0.000 0.914 31 A CB 0.107 19.119 19.000 0.020 0.000 0.998 31 A HN 0.443 nan 8.150 nan 0.000 0.515 32 G N -1.270 107.527 108.800 -0.005 0.000 2.358 32 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.224 32 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.224 32 G C 0.283 175.115 174.900 -0.113 0.000 1.073 32 G CA 0.261 45.307 45.100 -0.089 0.000 0.635 32 G HN 0.419 nan 8.290 nan 0.000 0.509 33 Y N 2.229 122.532 120.300 0.005 0.000 2.240 33 Y HA 0.506 5.056 4.550 -0.000 0.000 0.341 33 Y C 1.455 177.383 175.900 0.046 0.000 1.326 33 Y CA 0.124 58.257 58.100 0.055 0.000 1.569 33 Y CB 0.498 39.011 38.460 0.087 0.000 1.426 33 Y HN 0.450 nan 8.280 nan 0.000 0.587 34 S N -0.265 115.605 115.700 0.284 0.000 2.578 34 S HA 0.242 4.712 4.470 -0.000 0.000 0.283 34 S C 0.983 175.674 174.600 0.151 0.000 1.195 34 S CA -0.920 57.399 58.200 0.198 0.000 1.050 34 S CB 1.585 64.928 63.200 0.239 0.000 1.012 34 S HN 0.764 nan 8.310 nan 0.000 0.511 35 K N 1.401 121.795 120.400 -0.009 0.000 2.117 35 K HA -0.201 4.118 4.320 -0.000 0.000 0.215 35 K C 1.032 177.430 176.600 -0.337 0.000 1.053 35 K CA 2.476 58.581 56.287 -0.303 0.000 0.935 35 K CB -0.142 31.918 32.500 -0.733 0.000 0.719 35 K HN 0.867 nan 8.250 nan 0.000 0.460 36 W N -0.763 120.582 121.300 0.076 0.000 2.526 36 W HA -0.059 4.600 4.660 -0.000 0.000 0.294 36 W C 2.355 178.941 176.519 0.111 0.000 1.181 36 W CA 0.914 58.305 57.345 0.076 0.000 1.373 36 W CB -0.996 28.506 29.460 0.070 0.000 1.112 36 W HN 0.371 nan 8.180 nan 0.000 0.545 37 H N 0.805 120.038 119.070 0.270 0.000 2.353 37 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 37 H C 2.308 177.689 175.328 0.089 0.000 1.103 37 H CA 2.073 58.225 56.048 0.173 0.000 1.293 37 H CB -0.658 29.220 29.762 0.194 0.000 1.372 37 H HN -0.046 nan 8.280 nan 0.000 0.501 38 L N 0.043 121.268 121.223 0.003 0.000 1.990 38 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 38 L C 2.445 179.266 176.870 -0.082 0.000 1.072 38 L CA 2.044 56.805 54.840 -0.131 0.000 0.755 38 L CB -0.390 41.630 42.059 -0.065 0.000 0.889 38 L HN 0.506 nan 8.230 nan 0.000 0.432 39 Q N -0.793 118.987 119.800 -0.034 0.000 2.030 39 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 39 Q C 2.273 178.313 176.000 0.066 0.000 0.986 39 Q CA 1.714 57.526 55.803 0.015 0.000 0.843 39 Q CB -0.184 28.553 28.738 -0.002 0.000 0.904 39 Q HN 0.484 nan 8.270 nan 0.000 0.420 40 R N 0.114 120.643 120.500 0.049 0.000 2.096 40 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 40 R C 2.294 178.578 176.300 -0.027 0.000 1.127 40 R CA 1.286 57.410 56.100 0.039 0.000 0.968 40 R CB -0.252 30.096 30.300 0.079 0.000 0.861 40 R HN 0.346 nan 8.270 nan 0.000 0.440 41 M N -0.126 119.396 119.600 -0.130 0.000 2.059 41 M HA -0.196 4.284 4.480 -0.000 0.000 0.259 41 M C 1.978 178.220 176.300 -0.097 0.000 1.072 41 M CA 1.759 56.943 55.300 -0.194 0.000 1.117 41 M CB -0.255 32.102 32.600 -0.406 0.000 1.320 41 M HN 0.101 nan 8.290 nan 0.000 0.408 42 F N 1.186 121.029 119.950 -0.178 0.000 2.192 42 F HA -0.279 4.248 4.527 -0.000 0.000 0.301 42 F C 2.338 178.080 175.800 -0.097 0.000 1.079 42 F CA 1.709 59.630 58.000 -0.133 0.000 1.303 42 F CB -0.233 38.700 39.000 -0.111 0.000 1.024 42 F HN 0.101 nan 8.300 nan 0.000 0.494 43 K N 0.485 120.928 120.400 0.071 0.000 2.076 43 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 43 K C 1.754 178.310 176.600 -0.073 0.000 1.051 43 K CA 1.694 57.991 56.287 0.018 0.000 0.949 43 K CB -0.679 31.863 32.500 0.071 0.000 0.726 43 K HN 0.295 nan 8.250 nan 0.000 0.443 44 D N -0.055 120.303 120.400 -0.069 0.000 2.178 44 D HA -0.111 4.528 4.640 -0.000 0.000 0.201 44 D C 1.784 178.019 176.300 -0.110 0.000 0.980 44 D CA 0.830 54.787 54.000 -0.072 0.000 0.842 44 D CB 0.356 41.124 40.800 -0.053 0.000 0.948 44 D HN -0.058 nan 8.370 nan 0.000 0.472 45 V N -0.181 119.631 119.914 -0.171 0.000 2.273 45 V HA -0.151 3.969 4.120 -0.000 0.000 0.242 45 V C 2.688 178.636 176.094 -0.244 0.000 1.035 45 V CA 2.059 64.236 62.300 -0.206 0.000 1.013 45 V CB -0.879 30.793 31.823 -0.253 0.000 0.652 45 V HN 0.443 nan 8.190 nan 0.000 0.452 46 T N -2.127 112.193 114.554 -0.391 0.000 2.942 46 T HA 0.154 4.504 4.350 -0.000 0.000 0.265 46 T C 1.598 176.258 174.700 -0.067 0.000 1.062 46 T CA 1.387 63.271 62.100 -0.359 0.000 1.139 46 T CB 0.232 68.671 68.868 -0.715 0.000 0.883 46 T HN 1.180 nan 8.240 nan 0.000 0.468 47 G N 0.764 109.522 108.800 -0.070 0.000 2.141 47 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.242 47 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.242 47 G C -0.205 174.625 174.900 -0.118 0.000 0.982 47 G CA 0.187 45.259 45.100 -0.047 0.000 0.662 47 G HN 0.856 nan 8.290 nan 0.000 0.527 48 H N -0.500 118.503 119.070 -0.111 0.000 2.851 48 H HA 0.725 5.281 4.556 -0.000 0.000 0.372 48 H C 0.294 175.718 175.328 0.159 0.000 1.158 48 H CA 0.064 56.111 56.048 -0.000 0.000 1.159 48 H CB 1.727 31.469 29.762 -0.033 0.000 1.757 48 H HN 0.586 nan 8.280 nan 0.000 0.546 49 A N 2.688 125.669 122.820 0.268 0.000 2.404 49 A HA 0.162 4.482 4.320 -0.000 0.000 0.273 49 A C 1.500 179.224 177.584 0.233 0.000 1.144 49 A CA -0.308 51.863 52.037 0.224 0.000 0.806 49 A CB -0.350 18.715 19.000 0.109 0.000 1.080 49 A HN 0.996 nan 8.150 nan 0.000 0.509 50 I N 2.945 123.536 120.570 0.035 0.000 2.236 50 I HA -0.259 3.911 4.170 -0.000 0.000 0.249 50 I C 2.015 178.051 176.117 -0.135 0.000 1.102 50 I CA 2.238 63.263 61.300 -0.459 0.000 1.365 50 I CB -0.046 37.363 38.000 -0.985 0.000 1.051 50 I HN 0.717 nan 8.210 nan 0.000 0.420 51 G N -0.206 108.547 108.800 -0.078 0.000 2.394 51 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.214 51 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.214 51 G C 1.635 176.533 174.900 -0.004 0.000 1.176 51 G CA 0.554 45.621 45.100 -0.055 0.000 0.786 51 G HN 0.550 nan 8.290 nan 0.000 0.533 52 A N -0.723 122.126 122.820 0.049 0.000 2.168 52 A HA 0.195 4.515 4.320 -0.000 0.000 0.215 52 A C 1.959 179.618 177.584 0.125 0.000 1.152 52 A CA 1.256 53.331 52.037 0.065 0.000 0.716 52 A CB -0.362 18.679 19.000 0.068 0.000 0.794 52 A HN 0.524 nan 8.150 nan 0.000 0.465 53 Y N -0.249 120.072 120.300 0.034 0.000 2.389 53 Y HA 0.163 4.713 4.550 -0.000 0.000 0.292 53 Y C 1.690 177.596 175.900 0.010 0.000 1.117 53 Y CA 0.774 58.907 58.100 0.056 0.000 1.195 53 Y CB -0.040 38.508 38.460 0.147 0.000 1.076 53 Y HN 0.194 nan 8.280 nan 0.000 0.548 54 I N 0.412 120.901 120.570 -0.135 0.000 2.394 54 I HA -0.234 3.935 4.170 -0.000 0.000 0.251 54 I C 2.594 178.605 176.117 -0.177 0.000 1.136 54 I CA 1.383 62.549 61.300 -0.222 0.000 1.425 54 I CB -0.338 37.596 38.000 -0.109 0.000 1.079 54 I HN 0.173 nan 8.210 nan 0.000 0.425 55 R N 1.243 121.675 120.500 -0.114 0.000 2.093 55 R HA -0.058 4.282 4.340 -0.000 0.000 0.224 55 R C 2.367 178.650 176.300 -0.028 0.000 1.101 55 R CA 1.204 57.264 56.100 -0.068 0.000 0.979 55 R CB -0.099 30.175 30.300 -0.044 0.000 0.877 55 R HN 0.299 nan 8.270 nan 0.000 0.441 56 A N 1.222 123.993 122.820 -0.082 0.000 1.969 56 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 56 A C 2.039 179.562 177.584 -0.102 0.000 1.169 56 A CA 0.729 52.712 52.037 -0.090 0.000 0.635 56 A CB -0.317 18.633 19.000 -0.082 0.000 0.810 56 A HN 0.184 nan 8.150 nan 0.000 0.445 57 R N -0.206 120.164 120.500 -0.217 0.000 2.082 57 R HA -0.077 4.263 4.340 -0.000 0.000 0.228 57 R C 2.354 178.600 176.300 -0.089 0.000 1.140 57 R CA 1.650 57.620 56.100 -0.217 0.000 0.920 57 R CB -0.748 29.337 30.300 -0.360 0.000 0.828 57 R HN 0.544 nan 8.270 nan 0.000 0.430 58 R N 0.576 121.054 120.500 -0.037 0.000 2.115 58 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 58 R C 2.522 178.886 176.300 0.107 0.000 1.133 58 R CA 1.745 57.877 56.100 0.052 0.000 0.935 58 R CB -0.742 29.683 30.300 0.208 0.000 0.853 58 R HN 0.194 nan 8.270 nan 0.000 0.433 59 L N 0.211 121.614 121.223 0.299 0.000 2.129 59 L HA -0.256 4.083 4.340 -0.000 0.000 0.212 59 L C 2.502 179.545 176.870 0.289 0.000 1.087 59 L CA 1.165 56.220 54.840 0.359 0.000 0.757 59 L CB -0.352 41.901 42.059 0.322 0.000 0.896 59 L HN 0.235 nan 8.230 nan 0.000 0.434 60 S N -0.769 115.038 115.700 0.179 0.000 2.355 60 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 60 S C 1.976 176.612 174.600 0.060 0.000 1.031 60 S CA 0.943 59.257 58.200 0.191 0.000 0.993 60 S CB -0.010 63.249 63.200 0.099 0.000 0.859 60 S HN 0.269 nan 8.310 nan 0.000 0.453 61 K N 1.381 121.706 120.400 -0.126 0.000 2.152 61 K HA 0.060 4.379 4.320 -0.000 0.000 0.206 61 K C 2.264 178.670 176.600 -0.322 0.000 1.048 61 K CA 0.845 56.960 56.287 -0.287 0.000 0.933 61 K CB -0.604 31.524 32.500 -0.621 0.000 0.721 61 K HN 0.243 nan 8.250 nan 0.000 0.447 62 S N 0.849 116.371 115.700 -0.296 0.000 2.383 62 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 62 S C 2.065 176.682 174.600 0.027 0.000 1.026 62 S CA 1.083 59.222 58.200 -0.102 0.000 0.981 62 S CB -0.087 63.207 63.200 0.156 0.000 0.818 62 S HN 0.426 nan 8.310 nan 0.000 0.472 63 A N 1.177 124.054 122.820 0.096 0.000 1.873 63 A HA -0.025 4.294 4.320 -0.000 0.000 0.215 63 A C 2.322 180.052 177.584 0.243 0.000 1.186 63 A CA 1.397 53.537 52.037 0.172 0.000 0.616 63 A CB -0.880 18.090 19.000 -0.051 0.000 0.823 63 A HN 0.335 nan 8.150 nan 0.000 0.442 64 V N -0.070 119.910 119.914 0.111 0.000 2.343 64 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 64 V C 3.053 179.046 176.094 -0.168 0.000 1.051 64 V CA 1.895 64.159 62.300 -0.060 0.000 1.036 64 V CB -1.222 30.580 31.823 -0.035 0.000 0.654 64 V HN 0.612 nan 8.190 nan 0.000 0.451 65 A N -0.255 122.500 122.820 -0.107 0.000 1.902 65 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 65 A C 2.155 179.650 177.584 -0.148 0.000 1.181 65 A CA 1.703 53.667 52.037 -0.122 0.000 0.623 65 A CB -0.564 18.412 19.000 -0.041 0.000 0.818 65 A HN 0.520 nan 8.150 nan 0.000 0.443 66 L N -1.206 119.959 121.223 -0.097 0.000 2.362 66 L HA -0.092 4.248 4.340 -0.000 0.000 0.219 66 L C 2.510 179.291 176.870 -0.149 0.000 1.134 66 L CA 0.579 55.362 54.840 -0.095 0.000 0.807 66 L CB -0.239 41.819 42.059 -0.002 0.000 0.927 66 L HN 0.274 nan 8.230 nan 0.000 0.447 67 R N -0.753 119.605 120.500 -0.237 0.000 2.225 67 R HA 0.210 4.549 4.340 -0.000 0.000 0.194 67 R C 1.869 177.947 176.300 -0.370 0.000 0.957 67 R CA 0.560 56.440 56.100 -0.367 0.000 1.042 67 R CB 0.110 30.015 30.300 -0.659 0.000 1.004 67 R HN 0.338 nan 8.270 nan 0.000 0.509 68 L N 0.587 121.580 121.223 -0.382 0.000 2.515 68 L HA 0.130 4.469 4.340 -0.000 0.000 0.223 68 L C 0.960 177.631 176.870 -0.333 0.000 1.079 68 L CA 0.467 55.080 54.840 -0.378 0.000 0.857 68 L CB 0.162 41.948 42.059 -0.455 0.000 1.050 68 L HN 0.109 nan 8.230 nan 0.000 0.476 69 T N -4.009 110.358 114.554 -0.312 0.000 2.927 69 T HA 0.630 4.980 4.350 -0.000 0.000 0.286 69 T C 0.412 174.923 174.700 -0.315 0.000 1.040 69 T CA -0.146 61.742 62.100 -0.353 0.000 1.010 69 T CB 2.475 71.157 68.868 -0.309 0.000 1.177 69 T HN -0.040 nan 8.240 nan 0.000 0.546 70 A N 0.115 122.731 122.820 -0.341 0.000 2.430 70 A HA 0.355 4.675 4.320 -0.000 0.000 0.243 70 A C 0.967 178.421 177.584 -0.217 0.000 1.254 70 A CA -0.579 51.293 52.037 -0.274 0.000 0.914 70 A CB -0.287 18.526 19.000 -0.311 0.000 0.998 70 A HN 0.744 nan 8.150 nan 0.000 0.515 71 R N 1.490 121.861 120.500 -0.216 0.000 2.694 71 R HA 0.235 4.575 4.340 -0.000 0.000 0.268 71 R C -2.314 173.890 176.300 -0.160 0.000 1.061 71 R CA -1.291 54.701 56.100 -0.179 0.000 1.133 71 R CB -0.022 30.171 30.300 -0.179 0.000 1.020 71 R HN 0.228 nan 8.270 nan 0.000 0.475 72 P HA -0.028 nan 4.420 nan 0.000 0.268 72 P C 0.613 177.814 177.300 -0.164 0.000 1.204 72 P CA 0.222 63.242 63.100 -0.133 0.000 0.768 72 P CB 0.541 32.174 31.700 -0.112 0.000 0.842 73 I N 1.803 122.273 120.570 -0.166 0.000 2.479 73 I HA -0.272 3.898 4.170 -0.000 0.000 0.258 73 I C 2.097 178.036 176.117 -0.297 0.000 1.165 73 I CA 1.215 62.380 61.300 -0.225 0.000 1.422 73 I CB -0.344 37.556 38.000 -0.167 0.000 1.087 73 I HN 0.330 nan 8.210 nan 0.000 0.441 74 L N 0.483 121.579 121.223 -0.211 0.000 2.179 74 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 74 L C 1.671 178.415 176.870 -0.210 0.000 1.096 74 L CA 1.841 56.558 54.840 -0.204 0.000 0.779 74 L CB -0.498 41.487 42.059 -0.122 0.000 0.922 74 L HN 0.049 nan 8.230 nan 0.000 0.443 75 D N -0.423 119.865 120.400 -0.187 0.000 2.117 75 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 75 D C 2.238 178.421 176.300 -0.195 0.000 0.982 75 D CA 1.679 55.578 54.000 -0.167 0.000 0.828 75 D CB -0.016 40.695 40.800 -0.148 0.000 0.967 75 D HN 0.379 nan 8.370 nan 0.000 0.464 76 I N 0.631 121.062 120.570 -0.231 0.000 2.142 76 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 76 I C 2.437 178.406 176.117 -0.247 0.000 1.078 76 I CA 1.043 62.233 61.300 -0.183 0.000 1.343 76 I CB -0.352 37.525 38.000 -0.205 0.000 1.046 76 I HN -0.028 nan 8.210 nan 0.000 0.405 77 A N 1.080 123.512 122.820 -0.647 0.000 1.917 77 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 77 A C 2.322 179.832 177.584 -0.124 0.000 1.182 77 A CA 1.691 53.252 52.037 -0.793 0.000 0.633 77 A CB -0.948 17.448 19.000 -1.007 0.000 0.819 77 A HN 0.400 nan 8.150 nan 0.000 0.448 78 L N -1.194 119.952 121.223 -0.129 0.000 2.005 78 L HA -0.243 4.097 4.340 -0.000 0.000 0.207 78 L C 2.921 179.762 176.870 -0.049 0.000 1.072 78 L CA 1.845 56.661 54.840 -0.040 0.000 0.744 78 L CB -0.711 41.303 42.059 -0.074 0.000 0.895 78 L HN 0.635 nan 8.230 nan 0.000 0.433 79 Q N 0.269 119.978 119.800 -0.152 0.000 2.133 79 Q HA -0.247 4.093 4.340 -0.000 0.000 0.208 79 Q C 0.795 176.558 176.000 -0.394 0.000 0.991 79 Q CA 1.869 57.481 55.803 -0.318 0.000 0.867 79 Q CB -0.159 28.279 28.738 -0.499 0.000 0.911 79 Q HN 0.528 nan 8.270 nan 0.000 0.417 80 Y N 0.581 120.935 120.300 0.090 0.000 2.955 80 Y HA 0.257 4.807 4.550 -0.000 0.000 0.386 80 Y C -0.039 175.960 175.900 0.164 0.000 1.069 80 Y CA -0.519 57.681 58.100 0.166 0.000 1.764 80 Y CB 0.308 38.947 38.460 0.298 0.000 1.646 80 Y HN 0.049 nan 8.280 nan 0.000 0.486 81 R N -1.065 119.499 120.500 0.107 0.000 3.701 81 R HA -0.247 4.093 4.340 -0.000 0.000 0.276 81 R C -0.748 175.566 176.300 0.023 0.000 1.150 81 R CA 0.516 56.636 56.100 0.034 0.000 0.763 81 R CB -2.519 27.762 30.300 -0.032 0.000 1.147 81 R HN 0.389 nan 8.270 nan 0.000 0.489 82 F N -0.105 119.895 119.950 0.082 0.000 2.375 82 F HA 0.068 4.595 4.527 -0.000 0.000 0.313 82 F C 2.110 177.948 175.800 0.064 0.000 1.176 82 F CA -0.024 58.045 58.000 0.115 0.000 1.142 82 F CB 0.558 39.684 39.000 0.210 0.000 1.275 82 F HN -0.133 nan 8.300 nan 0.000 0.544 83 D N -0.489 120.072 120.400 0.269 0.000 2.107 83 D HA 0.025 4.665 4.640 -0.000 0.000 0.204 83 D C 0.307 176.688 176.300 0.135 0.000 0.978 83 D CA 1.469 55.560 54.000 0.152 0.000 0.852 83 D CB 0.025 40.897 40.800 0.119 0.000 1.008 83 D HN 0.401 nan 8.370 nan 0.000 0.458 84 S N -1.633 114.163 115.700 0.161 0.000 2.720 84 S HA 0.233 4.702 4.470 -0.000 0.000 0.287 84 S C 0.377 175.052 174.600 0.124 0.000 1.168 84 S CA -0.825 57.438 58.200 0.104 0.000 0.832 84 S CB 1.584 64.831 63.200 0.078 0.000 1.166 84 S HN -0.022 nan 8.310 nan 0.000 0.493 85 Q N -0.343 119.498 119.800 0.068 0.000 2.181 85 Q HA -0.133 4.206 4.340 -0.000 0.000 0.205 85 Q C 1.624 177.711 176.000 0.146 0.000 0.980 85 Q CA 1.443 57.296 55.803 0.083 0.000 0.862 85 Q CB -0.134 28.620 28.738 0.028 0.000 0.905 85 Q HN 0.545 nan 8.270 nan 0.000 0.429 86 Q N -0.695 119.173 119.800 0.113 0.000 2.062 86 Q HA -0.060 4.279 4.340 -0.000 0.000 0.196 86 Q C 2.095 178.174 176.000 0.131 0.000 0.967 86 Q CA 1.282 57.147 55.803 0.103 0.000 0.832 86 Q CB -0.407 28.375 28.738 0.074 0.000 0.899 86 Q HN 0.327 nan 8.270 nan 0.000 0.442 87 T N 1.530 116.185 114.554 0.169 0.000 2.607 87 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 87 T C 1.545 176.413 174.700 0.280 0.000 1.049 87 T CA 1.574 63.804 62.100 0.217 0.000 1.162 87 T CB -0.558 68.466 68.868 0.260 0.000 0.863 87 T HN 0.281 nan 8.240 nan 0.000 0.424 88 F N 1.954 121.981 119.950 0.128 0.000 2.069 88 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 88 F C 2.513 178.277 175.800 -0.061 0.000 1.113 88 F CA 1.821 59.733 58.000 -0.146 0.000 1.214 88 F CB -1.008 37.738 39.000 -0.423 0.000 0.978 88 F HN 0.076 nan 8.300 nan 0.000 0.474 89 T N 1.325 115.872 114.554 -0.011 0.000 2.720 89 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 89 T C 2.007 176.686 174.700 -0.036 0.000 1.037 89 T CA 1.743 63.798 62.100 -0.075 0.000 1.144 89 T CB -0.312 68.591 68.868 0.059 0.000 0.864 89 T HN 0.295 nan 8.240 nan 0.000 0.444 90 R N 1.144 121.653 120.500 0.015 0.000 2.082 90 R HA -0.044 4.295 4.340 -0.000 0.000 0.234 90 R C 2.918 179.222 176.300 0.005 0.000 1.136 90 R CA 1.465 57.581 56.100 0.026 0.000 0.935 90 R CB -0.803 29.527 30.300 0.049 0.000 0.842 90 R HN 0.384 nan 8.270 nan 0.000 0.430 91 A N 1.301 124.130 122.820 0.015 0.000 1.884 91 A HA -0.249 4.070 4.320 -0.000 0.000 0.219 91 A C 2.076 179.620 177.584 -0.067 0.000 1.197 91 A CA 1.664 53.712 52.037 0.018 0.000 0.637 91 A CB -0.907 18.196 19.000 0.172 0.000 0.827 91 A HN 0.392 nan 8.150 nan 0.000 0.450 92 F N 0.462 120.200 119.950 -0.353 0.000 2.154 92 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 92 F C 2.271 178.032 175.800 -0.064 0.000 1.087 92 F CA 2.247 60.053 58.000 -0.324 0.000 1.274 92 F CB -0.063 38.467 39.000 -0.783 0.000 1.009 92 F HN 0.145 nan 8.300 nan 0.000 0.485 93 K N 0.051 120.457 120.400 0.009 0.000 2.097 93 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 93 K C 2.141 178.710 176.600 -0.051 0.000 1.050 93 K CA 1.111 57.405 56.287 0.012 0.000 0.938 93 K CB -0.060 32.463 32.500 0.039 0.000 0.718 93 K HN 0.205 nan 8.250 nan 0.000 0.442 94 K N 0.537 120.893 120.400 -0.072 0.000 2.057 94 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 94 K C 2.073 178.580 176.600 -0.156 0.000 1.049 94 K CA 1.318 57.556 56.287 -0.083 0.000 0.931 94 K CB -0.074 32.384 32.500 -0.069 0.000 0.714 94 K HN 0.293 nan 8.250 nan 0.000 0.440 95 Q N -0.917 118.698 119.800 -0.308 0.000 2.331 95 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 95 Q C 0.710 176.230 176.000 -0.800 0.000 0.944 95 Q CA 0.867 56.294 55.803 -0.628 0.000 0.892 95 Q CB 0.337 28.533 28.738 -0.904 0.000 0.983 95 Q HN 0.219 nan 8.270 nan 0.000 0.482 96 F N -1.785 118.032 119.950 -0.221 0.000 2.817 96 F HA 0.450 4.977 4.527 -0.000 0.000 0.333 96 F C 0.628 176.373 175.800 -0.092 0.000 1.085 96 F CA 0.103 58.080 58.000 -0.038 0.000 1.170 96 F CB 0.905 39.599 39.000 -0.510 0.000 1.066 96 F HN -0.030 nan 8.300 nan 0.000 0.564 97 A N 0.967 123.808 122.820 0.034 0.000 2.930 97 A HA -0.225 4.095 4.320 -0.000 0.000 0.273 97 A C 0.231 177.815 177.584 0.000 0.000 1.435 97 A CA 1.359 53.370 52.037 -0.044 0.000 0.780 97 A CB -2.108 16.761 19.000 -0.219 0.000 1.034 97 A HN 0.548 nan 8.150 nan 0.000 0.562 98 Q N -1.268 118.582 119.800 0.084 0.000 2.666 98 Q HA 0.505 4.845 4.340 -0.000 0.000 0.276 98 Q C -0.034 176.122 176.000 0.261 0.000 0.952 98 Q CA -0.083 55.813 55.803 0.155 0.000 0.850 98 Q CB 1.183 30.049 28.738 0.213 0.000 1.512 98 Q HN 1.215 nan 8.270 nan 0.000 0.395 99 T N -0.735 113.949 114.554 0.216 0.000 2.899 99 T HA 0.321 4.670 4.350 -0.000 0.000 0.295 99 T C -1.706 173.107 174.700 0.189 0.000 1.033 99 T CA -0.972 61.247 62.100 0.198 0.000 1.084 99 T CB 0.769 69.695 68.868 0.098 0.000 0.979 99 T HN 0.445 nan 8.240 nan 0.000 0.532 100 P HA -0.111 nan 4.420 nan 0.000 0.218 100 P C 1.573 178.813 177.300 -0.101 0.000 1.148 100 P CA 1.388 64.186 63.100 -0.504 0.000 0.822 100 P CB -0.293 31.013 31.700 -0.657 0.000 0.784 101 A N 0.351 123.152 122.820 -0.031 0.000 1.877 101 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 101 A C 2.381 179.992 177.584 0.045 0.000 1.186 101 A CA 1.472 53.509 52.037 -0.000 0.000 0.620 101 A CB -1.571 17.430 19.000 0.003 0.000 0.822 101 A HN 0.157 nan 8.150 nan 0.000 0.443 102 L N -2.322 118.954 121.223 0.089 0.000 2.313 102 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 102 L C 2.435 179.397 176.870 0.154 0.000 1.119 102 L CA 0.819 55.720 54.840 0.101 0.000 0.809 102 L CB -0.416 41.703 42.059 0.100 0.000 0.933 102 L HN 0.576 nan 8.230 nan 0.000 0.449 103 Y N 1.094 121.439 120.300 0.075 0.000 2.184 103 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 103 Y C 2.876 178.823 175.900 0.079 0.000 1.129 103 Y CA 1.615 59.790 58.100 0.126 0.000 1.144 103 Y CB -0.098 38.492 38.460 0.217 0.000 0.995 103 Y HN 0.005 nan 8.280 nan 0.000 0.513 104 R N 0.316 120.868 120.500 0.087 0.000 2.092 104 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 104 R C 2.499 178.763 176.300 -0.059 0.000 1.119 104 R CA 1.546 57.621 56.100 -0.042 0.000 0.970 104 R CB -0.373 29.907 30.300 -0.034 0.000 0.864 104 R HN 0.284 nan 8.270 nan 0.000 0.440 105 R N 0.643 121.133 120.500 -0.016 0.000 2.115 105 R HA -0.016 4.324 4.340 -0.000 0.000 0.230 105 R C 0.427 176.723 176.300 -0.007 0.000 1.111 105 R CA 0.802 56.897 56.100 -0.009 0.000 0.976 105 R CB -0.161 30.144 30.300 0.009 0.000 0.870 105 R HN 0.120 nan 8.270 nan 0.000 0.445 106 S N 0.815 116.511 115.700 -0.007 0.000 2.563 106 S HA 0.030 4.499 4.470 -0.000 0.000 0.294 106 S C -1.703 172.901 174.600 0.006 0.000 1.279 106 S CA -1.258 56.944 58.200 0.003 0.000 1.069 106 S CB 1.122 64.325 63.200 0.005 0.000 0.828 106 S HN 0.081 nan 8.310 nan 0.000 0.497 107 P HA -0.064 nan 4.420 nan 0.000 0.213 107 P C 0.079 177.410 177.300 0.052 0.000 1.170 107 P CA 1.123 64.240 63.100 0.028 0.000 0.898 107 P CB 0.073 31.788 31.700 0.024 0.000 0.787 108 E N -1.423 118.813 120.200 0.061 0.000 2.345 108 E HA 0.246 4.596 4.350 -0.000 0.000 0.259 108 E C -0.731 175.972 176.600 0.171 0.000 1.117 108 E CA -0.220 56.238 56.400 0.097 0.000 0.913 108 E CB 0.599 30.334 29.700 0.057 0.000 1.057 108 E HN 0.090 nan 8.360 nan 0.000 0.432 109 W N 0.798 122.080 121.300 -0.029 0.000 3.439 109 W HA 0.279 4.939 4.660 -0.000 0.000 0.323 109 W C -1.161 175.376 176.519 0.030 0.000 1.174 109 W CA -0.358 56.961 57.345 -0.043 0.000 1.224 109 W CB 1.198 30.624 29.460 -0.058 0.000 1.348 109 W HN 0.490 nan 8.180 nan 0.000 0.498 110 S N 3.012 118.296 115.700 -0.694 0.000 2.632 110 S HA 0.804 5.274 4.470 -0.000 0.000 0.289 110 S C -0.413 173.652 174.600 -0.891 0.000 1.115 110 S CA -0.442 57.392 58.200 -0.610 0.000 0.889 110 S CB 1.797 64.873 63.200 -0.206 0.000 1.116 110 S HN 1.212 nan 8.310 nan 0.000 0.486 111 A N 1.545 124.015 122.820 -0.584 0.000 3.105 111 A HA 0.413 4.733 4.320 -0.000 0.000 0.272 111 A C 0.676 178.219 177.584 -0.068 0.000 1.466 111 A CA -0.670 51.154 52.037 -0.353 0.000 1.101 111 A CB -1.456 17.398 19.000 -0.244 0.000 1.065 111 A HN 0.889 nan 8.150 nan 0.000 0.643 112 F N 1.265 121.157 119.950 -0.096 0.000 2.048 112 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 112 F C 1.959 177.728 175.800 -0.051 0.000 1.221 112 F CA 2.614 60.597 58.000 -0.028 0.000 1.214 112 F CB -0.667 38.359 39.000 0.043 0.000 0.941 112 F HN 0.287 nan 8.300 nan 0.000 0.531 113 G N -0.046 108.520 108.800 -0.391 0.000 3.327 113 G HA2 0.230 4.190 3.960 -0.000 0.000 0.240 113 G HA3 0.230 4.190 3.960 -0.000 0.000 0.240 113 G C -0.172 174.432 174.900 -0.492 0.000 1.222 113 G CA -0.219 44.373 45.100 -0.848 0.000 0.871 113 G HN 0.204 nan 8.290 nan 0.000 0.525 114 I N 0.809 121.342 120.570 -0.061 0.000 2.436 114 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 114 I C 0.514 176.607 176.117 -0.040 0.000 1.083 114 I CA -0.526 60.826 61.300 0.087 0.000 1.372 114 I CB 1.145 39.258 38.000 0.188 0.000 1.408 114 I HN -0.098 nan 8.210 nan 0.000 0.516 115 R N 8.731 129.208 120.500 -0.039 0.000 2.233 115 R HA 0.476 4.816 4.340 -0.000 0.000 0.334 115 R C -2.609 173.681 176.300 -0.016 0.000 1.037 115 R CA -2.035 54.040 56.100 -0.042 0.000 0.920 115 R CB 0.352 30.622 30.300 -0.051 0.000 1.137 115 R HN 0.252 nan 8.270 nan 0.000 0.492 116 P HA 0.115 nan 4.420 nan 0.000 0.271 116 P C -2.538 174.752 177.300 -0.016 0.000 1.218 116 P CA -1.035 62.045 63.100 -0.034 0.000 0.780 116 P CB 0.282 31.943 31.700 -0.065 0.000 0.901 117 P HA 0.036 nan 4.420 nan 0.000 0.268 117 P C -0.320 176.980 177.300 0.000 0.000 1.205 117 P CA 0.288 63.410 63.100 0.037 0.000 0.771 117 P CB 0.556 32.246 31.700 -0.017 0.000 0.858 118 L N 4.043 125.317 121.223 0.086 0.000 2.456 118 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 118 L C 1.356 178.167 176.870 -0.098 0.000 1.189 118 L CA 0.121 54.903 54.840 -0.096 0.000 0.846 118 L CB 0.065 41.965 42.059 -0.266 0.000 1.111 118 L HN 0.232 nan 8.230 nan 0.000 0.475 119 R N 5.026 125.454 120.500 -0.120 0.000 2.335 119 R HA 0.276 4.616 4.340 -0.000 0.000 0.302 119 R C 0.498 176.778 176.300 -0.033 0.000 1.147 119 R CA -0.362 55.697 56.100 -0.068 0.000 1.111 119 R CB 0.765 31.021 30.300 -0.072 0.000 1.122 119 R HN 0.700 nan 8.270 nan 0.000 0.557 120 L N 0.676 121.878 121.223 -0.034 0.000 1.973 120 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 120 L C 2.001 178.872 176.870 0.002 0.000 1.073 120 L CA 1.852 56.668 54.840 -0.039 0.000 0.746 120 L CB -0.520 41.510 42.059 -0.049 0.000 0.891 120 L HN 0.634 nan 8.230 nan 0.000 0.433 121 G N 0.173 108.991 108.800 0.030 0.000 2.572 121 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.144 121 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.144 121 G C -0.449 174.493 174.900 0.070 0.000 1.747 121 G CA -0.017 45.112 45.100 0.048 0.000 1.007 121 G HN 0.398 nan 8.290 nan 0.000 0.452 122 E N -0.550 119.704 120.200 0.090 0.000 2.346 122 E HA 0.391 4.741 4.350 -0.000 0.000 0.239 122 E C -1.151 175.537 176.600 0.146 0.000 0.943 122 E CA -0.689 55.770 56.400 0.099 0.000 0.751 122 E CB 1.094 30.829 29.700 0.058 0.000 1.241 122 E HN 0.249 nan 8.360 nan 0.000 0.423 123 F N 2.349 122.317 119.950 0.030 0.000 2.467 123 F HA 0.264 4.791 4.527 -0.000 0.000 0.362 123 F C -0.090 175.740 175.800 0.050 0.000 1.090 123 F CA -0.322 57.702 58.000 0.040 0.000 1.202 123 F CB 0.836 39.857 39.000 0.035 0.000 1.113 123 F HN 0.186 nan 8.300 nan 0.000 0.541 124 T N 8.548 122.749 114.554 -0.589 0.000 3.005 124 T HA 0.208 4.558 4.350 -0.000 0.000 0.323 124 T C 0.356 174.547 174.700 -0.848 0.000 1.131 124 T CA -0.436 61.364 62.100 -0.500 0.000 0.977 124 T CB -0.071 68.662 68.868 -0.224 0.000 1.055 124 T HN 0.692 nan 8.240 nan 0.000 0.562 125 M N 3.988 123.101 119.600 -0.811 0.000 2.250 125 M HA 0.155 4.635 4.480 -0.000 0.000 0.337 125 M C -2.031 174.206 176.300 -0.105 0.000 1.161 125 M CA -1.167 53.840 55.300 -0.489 0.000 1.088 125 M CB 0.432 33.030 32.600 -0.003 0.000 1.639 125 M HN 0.218 nan 8.290 nan 0.000 0.447 126 P HA 0.021 nan 4.420 nan 0.000 0.269 126 P C -1.164 176.328 177.300 0.320 0.000 1.209 126 P CA -0.139 63.116 63.100 0.259 0.000 0.776 126 P CB 0.418 32.371 31.700 0.422 0.000 0.876 127 E N 3.119 123.480 120.200 0.268 0.000 2.398 127 E HA 0.028 4.378 4.350 -0.000 0.000 0.263 127 E C -0.298 176.460 176.600 0.263 0.000 1.046 127 E CA -0.188 56.340 56.400 0.214 0.000 0.908 127 E CB 0.361 30.116 29.700 0.091 0.000 0.963 127 E HN 0.586 nan 8.360 nan 0.000 0.431 128 H N 1.256 120.292 119.070 -0.057 0.000 2.960 128 H HA 0.734 5.290 4.556 -0.000 0.000 0.338 128 H C -1.325 173.835 175.328 -0.280 0.000 1.261 128 H CA -1.206 54.647 56.048 -0.325 0.000 1.136 128 H CB 1.556 30.982 29.762 -0.561 0.000 1.875 128 H HN 0.397 nan 8.280 nan 0.000 0.550 129 K N 0.245 120.387 120.400 -0.431 0.000 2.598 129 K HA 0.425 4.745 4.320 -0.000 0.000 0.271 129 K C -2.237 174.162 176.600 -0.336 0.000 0.947 129 K CA -0.368 55.746 56.287 -0.289 0.000 0.854 129 K CB 1.680 34.084 32.500 -0.161 0.000 1.401 129 K HN 0.387 nan 8.250 nan 0.000 0.415 130 F N 2.823 122.745 119.950 -0.046 0.000 2.420 130 F HA 0.593 5.120 4.527 -0.000 0.000 0.342 130 F C 0.229 176.041 175.800 0.019 0.000 1.113 130 F CA -0.512 57.489 58.000 0.002 0.000 1.059 130 F CB 1.605 40.614 39.000 0.015 0.000 1.128 130 F HN 0.233 nan 8.300 nan 0.000 0.475 131 V N -0.531 119.500 119.914 0.196 0.000 3.102 131 V HA 0.837 4.957 4.120 -0.000 0.000 0.312 131 V C -0.763 175.455 176.094 0.206 0.000 1.135 131 V CA -0.756 61.636 62.300 0.153 0.000 1.022 131 V CB 1.713 33.584 31.823 0.080 0.000 1.056 131 V HN 0.722 nan 8.190 nan 0.000 0.436 132 T N 2.791 117.440 114.554 0.158 0.000 2.809 132 T HA 0.697 5.047 4.350 -0.000 0.000 0.284 132 T C -0.896 173.892 174.700 0.146 0.000 0.992 132 T CA -0.417 61.789 62.100 0.176 0.000 0.957 132 T CB 0.527 69.466 68.868 0.117 0.000 0.942 132 T HN 0.751 nan 8.240 nan 0.000 0.439 133 L N 3.949 125.291 121.223 0.198 0.000 2.331 133 L HA 0.645 4.985 4.340 -0.000 0.000 0.275 133 L C 0.373 177.311 176.870 0.113 0.000 1.022 133 L CA -1.032 53.874 54.840 0.111 0.000 0.812 133 L CB 1.825 43.896 42.059 0.021 0.000 1.257 133 L HN 0.640 nan 8.230 nan 0.000 0.435 134 E N 0.375 120.613 120.200 0.064 0.000 2.227 134 E HA 0.210 4.560 4.350 -0.000 0.000 0.268 134 E C -1.238 175.382 176.600 0.033 0.000 0.990 134 E CA -0.928 55.502 56.400 0.050 0.000 0.856 134 E CB 1.208 30.928 29.700 0.035 0.000 1.159 134 E HN 0.388 nan 8.360 nan 0.000 0.401 135 D N 1.412 121.828 120.400 0.026 0.000 2.493 135 D HA 0.062 4.702 4.640 -0.000 0.000 0.240 135 D C -0.838 175.451 176.300 -0.019 0.000 1.142 135 D CA 0.828 54.832 54.000 0.006 0.000 0.872 135 D CB 0.574 41.377 40.800 0.005 0.000 1.173 135 D HN 0.154 nan 8.370 nan 0.000 0.467 136 T N 4.081 118.604 114.554 -0.051 0.000 2.881 136 T HA 0.459 4.808 4.350 -0.000 0.000 0.290 136 T C -2.592 172.039 174.700 -0.114 0.000 1.000 136 T CA -1.362 60.690 62.100 -0.079 0.000 0.978 136 T CB 2.403 71.207 68.868 -0.107 0.000 0.997 136 T HN 0.185 nan 8.240 nan 0.000 0.443 137 P HA 0.567 nan 4.420 nan 0.000 0.285 137 P C -1.150 176.066 177.300 -0.141 0.000 1.259 137 P CA -0.533 62.507 63.100 -0.100 0.000 0.794 137 P CB 1.100 32.766 31.700 -0.057 0.000 0.940 138 L N 3.002 124.122 121.223 -0.173 0.000 2.376 138 L HA 0.574 4.914 4.340 -0.000 0.000 0.258 138 L C -0.238 176.535 176.870 -0.161 0.000 1.013 138 L CA -1.203 53.513 54.840 -0.205 0.000 0.822 138 L CB 2.596 44.447 42.059 -0.348 0.000 1.388 138 L HN 0.292 nan 8.230 nan 0.000 0.413 139 I N 1.117 121.617 120.570 -0.117 0.000 2.389 139 I HA 0.807 4.977 4.170 -0.000 0.000 0.288 139 I C -0.279 175.793 176.117 -0.076 0.000 0.999 139 I CA 0.170 61.424 61.300 -0.076 0.000 1.129 139 I CB 1.055 39.069 38.000 0.024 0.000 1.288 139 I HN 0.722 nan 8.210 nan 0.000 0.444 140 G N 6.264 114.968 108.800 -0.160 0.000 2.606 140 G HA2 0.560 4.520 3.960 -0.000 0.000 0.300 140 G HA3 0.560 4.520 3.960 -0.000 0.000 0.300 140 G C -2.003 172.883 174.900 -0.024 0.000 1.360 140 G CA -0.396 44.634 45.100 -0.117 0.000 0.783 140 G HN 0.380 nan 8.290 nan 0.000 0.484 141 V N -0.020 119.925 119.914 0.052 0.000 2.581 141 V HA 0.805 4.925 4.120 -0.000 0.000 0.303 141 V C -0.008 176.166 176.094 0.132 0.000 1.041 141 V CA -0.325 62.106 62.300 0.218 0.000 0.907 141 V CB 1.824 33.864 31.823 0.362 0.000 0.994 141 V HN 1.031 nan 8.190 nan 0.000 0.442 142 T N 4.469 119.171 114.554 0.247 0.000 2.928 142 T HA 0.651 5.001 4.350 -0.000 0.000 0.296 142 T C -1.040 173.811 174.700 0.252 0.000 1.000 142 T CA -0.613 61.616 62.100 0.214 0.000 0.989 142 T CB 1.457 70.460 68.868 0.225 0.000 1.005 142 T HN 0.860 nan 8.240 nan 0.000 0.442 143 Q N 2.264 122.233 119.800 0.281 0.000 2.397 143 Q HA 0.706 5.046 4.340 -0.000 0.000 0.275 143 Q C -0.841 175.381 176.000 0.370 0.000 1.090 143 Q CA -1.110 54.871 55.803 0.297 0.000 0.809 143 Q CB 1.939 30.797 28.738 0.200 0.000 1.362 143 Q HN 0.494 nan 8.270 nan 0.000 0.431 144 S N 1.695 117.570 115.700 0.291 0.000 2.523 144 S HA 0.488 4.958 4.470 -0.000 0.000 0.275 144 S C -1.141 173.576 174.600 0.194 0.000 1.281 144 S CA -0.363 57.858 58.200 0.035 0.000 1.050 144 S CB -0.051 63.062 63.200 -0.146 0.000 0.937 144 S HN 0.574 nan 8.310 nan 0.000 0.492 145 Y N 1.110 121.359 120.300 -0.085 0.000 2.581 145 Y HA 0.756 5.306 4.550 -0.000 0.000 0.345 145 Y C -0.554 175.302 175.900 -0.073 0.000 1.036 145 Y CA -1.128 56.978 58.100 0.010 0.000 1.042 145 Y CB 1.334 39.876 38.460 0.137 0.000 1.289 145 Y HN 0.446 nan 8.280 nan 0.000 0.471 146 S N 2.372 118.051 115.700 -0.035 0.000 2.789 146 S HA 0.727 5.197 4.470 -0.000 0.000 0.286 146 S C -0.873 173.557 174.600 -0.283 0.000 1.153 146 S CA -0.313 57.744 58.200 -0.238 0.000 1.084 146 S CB -0.079 63.036 63.200 -0.143 0.000 1.036 146 S HN 1.217 nan 8.310 nan 0.000 0.484 147 C N 2.551 121.530 119.300 -0.535 0.000 3.340 147 C HA 0.963 5.422 4.460 -0.000 0.000 0.333 147 C C 0.184 174.883 174.990 -0.486 0.000 1.464 147 C CA -0.549 58.034 59.018 -0.725 0.000 1.337 147 C CB 0.863 27.572 27.740 -1.718 0.000 1.740 147 C HN 0.811 nan 8.230 nan 0.000 0.450 148 S N 0.358 115.819 115.700 -0.399 0.000 2.646 148 S HA 0.473 4.943 4.470 -0.000 0.000 0.276 148 S C 0.684 175.151 174.600 -0.221 0.000 1.222 148 S CA -0.306 57.742 58.200 -0.254 0.000 1.014 148 S CB 1.088 64.177 63.200 -0.185 0.000 0.991 148 S HN 1.370 nan 8.310 nan 0.000 0.533 149 L N 1.444 122.581 121.223 -0.144 0.000 2.089 149 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 149 L C 2.434 179.252 176.870 -0.087 0.000 1.079 149 L CA 2.093 56.868 54.840 -0.109 0.000 0.758 149 L CB -0.980 41.062 42.059 -0.028 0.000 0.891 149 L HN 0.892 nan 8.230 nan 0.000 0.433 150 E N -1.171 118.986 120.200 -0.072 0.000 2.427 150 E HA -0.179 4.170 4.350 -0.000 0.000 0.196 150 E C 1.671 178.240 176.600 -0.051 0.000 1.028 150 E CA 0.695 57.062 56.400 -0.055 0.000 0.864 150 E CB -0.288 29.379 29.700 -0.054 0.000 0.813 150 E HN 0.696 nan 8.360 nan 0.000 0.514 151 Q N 0.035 119.782 119.800 -0.088 0.000 2.317 151 Q HA 0.257 4.596 4.340 -0.000 0.000 0.220 151 Q C 2.086 178.081 176.000 -0.008 0.000 0.873 151 Q CA -0.251 55.530 55.803 -0.036 0.000 0.936 151 Q CB 0.294 28.970 28.738 -0.103 0.000 1.105 151 Q HN 0.169 nan 8.270 nan 0.000 0.520 152 I N 0.688 121.213 120.570 -0.075 0.000 2.093 152 I HA -0.445 3.725 4.170 -0.000 0.000 0.239 152 I C 2.508 178.656 176.117 0.052 0.000 1.026 152 I CA 1.706 62.999 61.300 -0.011 0.000 1.295 152 I CB -0.588 37.386 38.000 -0.043 0.000 1.007 152 I HN 0.227 nan 8.210 nan 0.000 0.401 153 S N 0.455 116.180 115.700 0.042 0.000 2.380 153 S HA -0.305 4.165 4.470 -0.000 0.000 0.229 153 S C 1.814 176.469 174.600 0.092 0.000 1.050 153 S CA 2.331 60.571 58.200 0.067 0.000 1.100 153 S CB -0.457 62.778 63.200 0.058 0.000 0.984 153 S HN 0.394 nan 8.310 nan 0.000 0.434 154 D N -0.066 120.400 120.400 0.109 0.000 2.084 154 D HA -0.077 4.563 4.640 -0.000 0.000 0.194 154 D C 1.769 178.165 176.300 0.160 0.000 0.990 154 D CA 1.199 55.267 54.000 0.114 0.000 0.826 154 D CB -0.571 40.294 40.800 0.108 0.000 0.971 154 D HN 0.433 nan 8.370 nan 0.000 0.453 155 F N 1.543 121.470 119.950 -0.038 0.000 2.091 155 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 155 F C 2.626 178.298 175.800 -0.213 0.000 1.103 155 F CA 1.255 59.209 58.000 -0.076 0.000 1.228 155 F CB -0.332 38.667 39.000 -0.002 0.000 0.984 155 F HN -0.120 nan 8.300 nan 0.000 0.477 156 R N -1.310 119.119 120.500 -0.118 0.000 2.066 156 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 156 R C 2.341 178.546 176.300 -0.160 0.000 1.131 156 R CA 1.367 57.195 56.100 -0.454 0.000 0.955 156 R CB -0.898 29.015 30.300 -0.645 0.000 0.851 156 R HN 0.338 nan 8.270 nan 0.000 0.432 157 H N 0.889 119.891 119.070 -0.113 0.000 2.426 157 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 157 H C 1.762 177.083 175.328 -0.011 0.000 1.107 157 H CA 1.945 57.950 56.048 -0.072 0.000 1.298 157 H CB 0.320 30.052 29.762 -0.051 0.000 1.377 157 H HN 0.162 nan 8.280 nan 0.000 0.519 158 E N 0.397 120.649 120.200 0.087 0.000 2.046 158 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 158 E C 2.675 179.319 176.600 0.073 0.000 0.982 158 E CA 1.162 57.601 56.400 0.065 0.000 0.800 158 E CB -0.258 29.412 29.700 -0.051 0.000 0.756 158 E HN 0.480 nan 8.360 nan 0.000 0.449 159 M N -0.230 119.380 119.600 0.017 0.000 2.149 159 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 159 M C 2.460 178.856 176.300 0.160 0.000 1.064 159 M CA 1.530 56.880 55.300 0.084 0.000 1.102 159 M CB -0.259 32.379 32.600 0.062 0.000 1.369 159 M HN 0.039 nan 8.290 nan 0.000 0.408 160 R N -0.678 119.886 120.500 0.107 0.000 2.062 160 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 160 R C 2.236 178.646 176.300 0.183 0.000 1.136 160 R CA 1.873 58.024 56.100 0.085 0.000 0.948 160 R CB -0.597 29.630 30.300 -0.122 0.000 0.845 160 R HN 0.323 nan 8.270 nan 0.000 0.430 161 Y N 1.906 122.203 120.300 -0.006 0.000 2.102 161 Y HA -0.388 4.162 4.550 -0.000 0.000 0.280 161 Y C 2.417 178.486 175.900 0.281 0.000 1.178 161 Y CA 1.796 59.980 58.100 0.140 0.000 1.146 161 Y CB -0.129 38.333 38.460 0.004 0.000 0.968 161 Y HN 0.088 nan 8.280 nan 0.000 0.504 162 Q N -0.155 119.837 119.800 0.320 0.000 1.956 162 Q HA -0.267 4.073 4.340 -0.000 0.000 0.208 162 Q C 2.264 178.373 176.000 0.181 0.000 0.998 162 Q CA 2.189 58.127 55.803 0.225 0.000 0.855 162 Q CB -1.505 27.362 28.738 0.214 0.000 0.928 162 Q HN 0.627 nan 8.270 nan 0.000 0.418 163 F N 0.713 120.730 119.950 0.110 0.000 2.045 163 F HA -0.313 4.214 4.527 -0.000 0.000 0.297 163 F C 2.337 178.229 175.800 0.153 0.000 1.114 163 F CA 2.211 60.280 58.000 0.115 0.000 1.207 163 F CB -0.502 38.563 39.000 0.109 0.000 0.964 163 F HN 0.325 nan 8.300 nan 0.000 0.486 164 W N 0.638 122.089 121.300 0.252 0.000 2.315 164 W HA -0.323 4.337 4.660 -0.000 0.000 0.323 164 W C 2.522 178.963 176.519 -0.130 0.000 1.233 164 W CA 2.363 59.760 57.345 0.086 0.000 1.267 164 W CB -1.058 28.391 29.460 -0.018 0.000 1.160 164 W HN 0.200 nan 8.180 nan 0.000 0.474 165 H N 0.331 119.271 119.070 -0.216 0.000 2.421 165 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 165 H C 1.912 177.042 175.328 -0.330 0.000 1.087 165 H CA 2.254 58.065 56.048 -0.394 0.000 1.330 165 H CB -0.453 28.991 29.762 -0.529 0.000 1.388 165 H HN 0.098 nan 8.280 nan 0.000 0.526 166 D N -0.302 119.997 120.400 -0.169 0.000 2.149 166 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 166 D C 1.964 178.066 176.300 -0.329 0.000 0.972 166 D CA 0.642 54.523 54.000 -0.197 0.000 0.835 166 D CB -0.396 40.314 40.800 -0.149 0.000 0.966 166 D HN 0.299 nan 8.370 nan 0.000 0.476 167 F N 1.829 121.468 119.950 -0.519 0.000 2.069 167 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 167 F C 2.010 177.483 175.800 -0.545 0.000 1.113 167 F CA 1.136 58.778 58.000 -0.596 0.000 1.214 167 F CB -0.502 38.058 39.000 -0.733 0.000 0.978 167 F HN -0.156 nan 8.300 nan 0.000 0.474 168 L N 0.301 120.939 121.223 -0.975 0.000 2.633 168 L HA -0.074 4.266 4.340 -0.000 0.000 0.235 168 L C 2.476 178.987 176.870 -0.597 0.000 1.163 168 L CA 0.705 54.998 54.840 -0.911 0.000 0.859 168 L CB -1.256 40.297 42.059 -0.843 0.000 0.973 168 L HN 0.416 nan 8.230 nan 0.000 0.451 169 G N -0.459 108.041 108.800 -0.501 0.000 2.464 169 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.217 169 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.217 169 G C 1.159 175.877 174.900 -0.304 0.000 1.138 169 G CA 0.217 45.125 45.100 -0.320 0.000 0.793 169 G HN 0.354 nan 8.290 nan 0.000 0.539 170 N N 0.385 118.845 118.700 -0.400 0.000 2.238 170 N HA 0.290 5.030 4.740 -0.000 0.000 0.235 170 N C -0.132 175.183 175.510 -0.325 0.000 1.209 170 N CA -0.017 52.852 53.050 -0.302 0.000 0.879 170 N CB 1.469 39.812 38.487 -0.240 0.000 1.136 170 N HN 0.232 nan 8.380 nan 0.000 0.517 171 A N 1.843 124.389 122.820 -0.456 0.000 2.258 171 A HA 0.484 4.804 4.320 -0.000 0.000 0.316 171 A C -1.063 176.434 177.584 -0.145 0.000 1.279 171 A CA -1.114 50.721 52.037 -0.337 0.000 0.876 171 A CB 1.163 19.731 19.000 -0.720 0.000 1.170 171 A HN -0.068 nan 8.150 nan 0.000 0.520 172 P HA -0.037 nan 4.420 nan 0.000 0.217 172 P C 0.579 177.895 177.300 0.027 0.000 1.151 172 P CA 1.495 64.586 63.100 -0.014 0.000 0.828 172 P CB -0.044 31.649 31.700 -0.010 0.000 0.788 173 T N -2.055 112.568 114.554 0.114 0.000 2.924 173 T HA 0.646 4.996 4.350 -0.000 0.000 0.291 173 T C 0.080 174.916 174.700 0.227 0.000 1.045 173 T CA -0.938 61.253 62.100 0.150 0.000 1.015 173 T CB 1.783 70.740 68.868 0.149 0.000 1.103 173 T HN -0.137 nan 8.240 nan 0.000 0.496 174 I N 2.083 122.768 120.570 0.192 0.000 2.342 174 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 174 I C -2.287 174.012 176.117 0.305 0.000 1.010 174 I CA -2.398 59.038 61.300 0.228 0.000 1.308 174 I CB 0.817 38.945 38.000 0.212 0.000 1.400 174 I HN 0.381 nan 8.210 nan 0.000 0.488 175 P HA 0.082 nan 4.420 nan 0.000 0.268 175 P C -1.837 175.607 177.300 0.240 0.000 1.205 175 P CA -0.916 62.351 63.100 0.279 0.000 0.771 175 P CB 0.203 31.987 31.700 0.140 0.000 0.858 176 P HA -0.017 nan 4.420 nan 0.000 0.227 176 P C -0.283 176.990 177.300 -0.044 0.000 1.161 176 P CA 0.961 64.121 63.100 0.100 0.000 0.788 176 P CB 0.599 32.364 31.700 0.108 0.000 0.822 177 V N 1.363 121.199 119.914 -0.130 0.000 2.686 177 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 177 V C -0.454 175.412 176.094 -0.380 0.000 1.065 177 V CA -0.825 61.204 62.300 -0.452 0.000 0.894 177 V CB 2.976 34.464 31.823 -0.559 0.000 1.004 177 V HN -0.030 nan 8.190 nan 0.000 0.424 178 L N 4.881 125.800 121.223 -0.507 0.000 2.333 178 L HA 0.648 4.988 4.340 -0.000 0.000 0.280 178 L C -1.620 175.056 176.870 -0.323 0.000 1.004 178 L CA -0.357 54.288 54.840 -0.325 0.000 0.820 178 L CB 1.647 43.431 42.059 -0.459 0.000 1.247 178 L HN 0.662 nan 8.230 nan 0.000 0.416 179 Y N 2.344 122.519 120.300 -0.209 0.000 2.360 179 Y HA 0.622 5.172 4.550 -0.000 0.000 0.337 179 Y C 0.830 176.594 175.900 -0.226 0.000 1.039 179 Y CA -0.513 57.472 58.100 -0.191 0.000 1.109 179 Y CB 2.127 40.455 38.460 -0.220 0.000 1.201 179 Y HN 0.631 nan 8.280 nan 0.000 0.458 180 G N 3.844 112.644 108.800 -0.001 0.000 2.544 180 G HA2 0.658 4.618 3.960 -0.000 0.000 0.313 180 G HA3 0.658 4.618 3.960 -0.000 0.000 0.313 180 G C -1.586 173.143 174.900 -0.285 0.000 1.316 180 G CA -0.741 44.186 45.100 -0.289 0.000 0.944 180 G HN 0.537 nan 8.290 nan 0.000 0.489 181 L N 2.267 123.178 121.223 -0.521 0.000 2.372 181 L HA 0.376 4.715 4.340 -0.000 0.000 0.273 181 L C -0.625 176.190 176.870 -0.091 0.000 0.989 181 L CA -0.965 53.758 54.840 -0.197 0.000 0.841 181 L CB 2.020 43.989 42.059 -0.150 0.000 1.225 181 L HN 0.414 nan 8.230 nan 0.000 0.414 182 N N 2.459 121.241 118.700 0.138 0.000 2.438 182 N HA 0.435 5.175 4.740 -0.000 0.000 0.282 182 N C -1.122 174.516 175.510 0.213 0.000 1.037 182 N CA -0.168 53.055 53.050 0.289 0.000 0.942 182 N CB 1.373 40.070 38.487 0.350 0.000 1.136 182 N HN 0.561 nan 8.380 nan 0.000 0.481 183 E N 0.115 120.467 120.200 0.252 0.000 2.408 183 E HA 0.476 4.826 4.350 -0.000 0.000 0.275 183 E C -1.057 175.696 176.600 0.256 0.000 0.935 183 E CA -0.971 55.555 56.400 0.210 0.000 0.775 183 E CB 1.786 31.587 29.700 0.170 0.000 1.277 183 E HN 0.607 nan 8.360 nan 0.000 0.455 184 T N -1.011 113.653 114.554 0.183 0.000 2.907 184 T HA 0.655 5.005 4.350 -0.000 0.000 0.292 184 T C -0.596 174.215 174.700 0.186 0.000 1.043 184 T CA -0.986 61.204 62.100 0.150 0.000 1.003 184 T CB 1.905 70.784 68.868 0.019 0.000 1.084 184 T HN 0.423 nan 8.240 nan 0.000 0.483 185 R N 2.034 122.658 120.500 0.206 0.000 2.514 185 R HA 0.466 4.806 4.340 -0.000 0.000 0.296 185 R C -3.172 173.184 176.300 0.094 0.000 1.012 185 R CA -2.120 54.097 56.100 0.195 0.000 0.897 185 R CB 1.897 32.426 30.300 0.381 0.000 1.184 185 R HN 0.429 nan 8.270 nan 0.000 0.440 186 P HA 0.008 nan 4.420 nan 0.000 0.271 186 P C -0.383 176.932 177.300 0.024 0.000 1.233 186 P CA 0.068 63.180 63.100 0.021 0.000 0.764 186 P CB 1.373 33.083 31.700 0.016 0.000 0.825 187 S N 2.791 118.495 115.700 0.007 0.000 2.563 187 S HA -0.055 4.415 4.470 -0.000 0.000 0.269 187 S C 1.190 175.796 174.600 0.010 0.000 1.364 187 S CA 0.171 58.376 58.200 0.008 0.000 1.010 187 S CB 0.249 63.442 63.200 -0.011 0.000 0.877 187 S HN 0.335 nan 8.310 nan 0.000 0.549 188 Q N 0.968 120.775 119.800 0.012 0.000 2.373 188 Q HA 0.079 4.419 4.340 -0.000 0.000 0.210 188 Q C 1.010 177.013 176.000 0.005 0.000 0.913 188 Q CA 0.639 56.449 55.803 0.011 0.000 0.911 188 Q CB -0.307 28.439 28.738 0.014 0.000 1.040 188 Q HN 0.703 nan 8.270 nan 0.000 0.521 189 D N 1.742 122.143 120.400 0.002 0.000 1.685 189 D HA -0.047 4.593 4.640 -0.000 0.000 0.313 189 D C 0.086 176.384 176.300 -0.004 0.000 1.065 189 D CA 0.570 54.569 54.000 -0.002 0.000 0.879 189 D CB -0.060 40.737 40.800 -0.005 0.000 1.370 189 D HN -0.048 nan 8.370 nan 0.000 0.483 190 K N 1.597 121.991 120.400 -0.009 0.000 2.349 190 K HA 0.071 4.390 4.320 -0.000 0.000 0.289 190 K C -0.048 176.544 176.600 -0.013 0.000 1.064 190 K CA -0.024 56.257 56.287 -0.011 0.000 0.947 190 K CB 0.764 33.255 32.500 -0.016 0.000 1.007 190 K HN 0.095 nan 8.250 nan 0.000 0.478 191 D N 3.555 123.950 120.400 -0.008 0.000 2.982 191 D HA -0.073 4.567 4.640 -0.000 0.000 0.238 191 D C -0.044 176.247 176.300 -0.015 0.000 1.168 191 D CA 0.455 54.450 54.000 -0.009 0.000 0.947 191 D CB 0.133 40.932 40.800 -0.000 0.000 1.147 191 D HN 0.636 nan 8.370 nan 0.000 0.450 192 D N -1.638 118.746 120.400 -0.026 0.000 2.473 192 D HA -0.002 4.638 4.640 -0.000 0.000 0.230 192 D C 0.337 176.603 176.300 -0.056 0.000 1.097 192 D CA -0.064 53.913 54.000 -0.038 0.000 0.861 192 D CB 0.548 41.324 40.800 -0.040 0.000 1.114 192 D HN 0.202 nan 8.370 nan 0.000 0.500 193 E N 0.464 120.633 120.200 -0.052 0.000 2.280 193 E HA 0.390 4.740 4.350 -0.000 0.000 0.261 193 E C -0.147 176.415 176.600 -0.065 0.000 1.088 193 E CA -0.422 55.938 56.400 -0.066 0.000 0.915 193 E CB 1.539 31.204 29.700 -0.058 0.000 1.141 193 E HN 0.188 nan 8.360 nan 0.000 0.433 194 Q N 0.636 120.384 119.800 -0.087 0.000 2.647 194 Q HA 0.244 4.584 4.340 -0.000 0.000 0.283 194 Q C -1.698 174.221 176.000 -0.135 0.000 0.943 194 Q CA -0.599 55.153 55.803 -0.086 0.000 0.813 194 Q CB 1.696 30.380 28.738 -0.089 0.000 1.477 194 Q HN 0.463 nan 8.270 nan 0.000 0.393 195 E N 0.756 120.875 120.200 -0.134 0.000 2.207 195 E HA 0.618 4.968 4.350 -0.000 0.000 0.270 195 E C -1.314 175.078 176.600 -0.347 0.000 0.927 195 E CA -0.978 55.239 56.400 -0.304 0.000 0.799 195 E CB 2.582 32.064 29.700 -0.363 0.000 1.172 195 E HN 0.377 nan 8.360 nan 0.000 0.404 196 V N 3.373 122.973 119.914 -0.524 0.000 2.531 196 V HA 0.440 4.560 4.120 -0.000 0.000 0.301 196 V C -1.094 174.835 176.094 -0.275 0.000 1.034 196 V CA -0.728 61.376 62.300 -0.326 0.000 0.865 196 V CB 0.714 32.257 31.823 -0.466 0.000 0.995 196 V HN 0.504 nan 8.190 nan 0.000 0.424 197 F N 3.621 123.713 119.950 0.236 0.000 2.532 197 F HA 0.643 5.170 4.527 -0.000 0.000 0.321 197 F C -0.618 175.425 175.800 0.406 0.000 1.089 197 F CA -0.867 57.327 58.000 0.323 0.000 0.926 197 F CB 1.704 40.811 39.000 0.178 0.000 1.168 197 F HN 0.408 nan 8.300 nan 0.000 0.459 198 Y N 0.726 121.228 120.300 0.337 0.000 2.393 198 Y HA 0.629 5.179 4.550 -0.000 0.000 0.341 198 Y C -0.536 175.416 175.900 0.086 0.000 0.988 198 Y CA -0.940 57.232 58.100 0.120 0.000 1.078 198 Y CB 1.998 40.358 38.460 -0.166 0.000 1.203 198 Y HN 0.569 nan 8.280 nan 0.000 0.453 199 T N 4.128 118.465 114.554 -0.362 0.000 2.841 199 T HA 0.383 4.733 4.350 -0.000 0.000 0.285 199 T C -0.838 173.556 174.700 -0.509 0.000 0.991 199 T CA -0.653 61.272 62.100 -0.292 0.000 0.966 199 T CB 1.012 69.759 68.868 -0.202 0.000 0.962 199 T HN 0.571 nan 8.240 nan 0.000 0.438 200 T N 2.960 117.239 114.554 -0.458 0.000 2.794 200 T HA 0.787 5.137 4.350 -0.000 0.000 0.280 200 T C -0.286 173.894 174.700 -0.867 0.000 0.987 200 T CA -0.550 61.168 62.100 -0.636 0.000 0.993 200 T CB 1.257 69.728 68.868 -0.662 0.000 0.939 200 T HN 0.830 nan 8.240 nan 0.000 0.449 201 A N 2.743 125.181 122.820 -0.637 0.000 2.602 201 A HA 0.852 5.171 4.320 -0.000 0.000 0.290 201 A C -2.109 175.351 177.584 -0.205 0.000 1.114 201 A CA -0.641 51.119 52.037 -0.463 0.000 0.683 201 A CB 1.261 20.049 19.000 -0.353 0.000 1.281 201 A HN 0.585 nan 8.150 nan 0.000 0.416 202 L N 0.182 121.331 121.223 -0.122 0.000 2.370 202 L HA 0.855 5.195 4.340 -0.000 0.000 0.266 202 L C 0.465 177.315 176.870 -0.033 0.000 1.002 202 L CA -0.268 54.556 54.840 -0.026 0.000 0.818 202 L CB 1.620 43.592 42.059 -0.146 0.000 1.325 202 L HN 1.151 nan 8.230 nan 0.000 0.418 203 A N 1.972 124.829 122.820 0.061 0.000 2.281 203 A HA 0.612 4.932 4.320 -0.000 0.000 0.329 203 A C -0.389 177.255 177.584 0.099 0.000 1.122 203 A CA -0.498 51.550 52.037 0.017 0.000 0.850 203 A CB 0.730 19.763 19.000 0.055 0.000 1.207 203 A HN 0.708 nan 8.150 nan 0.000 0.495 204 Q N 0.357 120.198 119.800 0.068 0.000 2.337 204 Q HA 0.261 4.601 4.340 -0.000 0.000 0.270 204 Q C -0.758 175.301 176.000 0.099 0.000 1.002 204 Q CA 0.098 55.954 55.803 0.089 0.000 0.888 204 Q CB 0.431 29.194 28.738 0.041 0.000 1.222 204 Q HN 0.813 nan 8.270 nan 0.000 0.400 205 D N 1.638 122.104 120.400 0.110 0.000 2.712 205 D HA 0.072 4.711 4.640 -0.000 0.000 0.252 205 D C -0.208 176.113 176.300 0.036 0.000 1.123 205 D CA -0.456 53.601 54.000 0.095 0.000 1.109 205 D CB 0.496 41.390 40.800 0.158 0.000 1.313 205 D HN 0.606 nan 8.370 nan 0.000 0.629 206 Q N -1.023 118.795 119.800 0.031 0.000 2.282 206 Q HA 0.376 4.716 4.340 -0.000 0.000 0.205 206 Q C -0.376 175.608 176.000 -0.026 0.000 0.915 206 Q CA -0.081 55.725 55.803 0.004 0.000 0.949 206 Q CB 0.535 29.283 28.738 0.016 0.000 1.035 206 Q HN 0.476 nan 8.270 nan 0.000 0.484 207 A N 1.155 123.937 122.820 -0.064 0.000 2.937 207 A HA 0.168 4.488 4.320 -0.000 0.000 0.338 207 A C 0.078 177.520 177.584 -0.236 0.000 1.273 207 A CA -0.473 51.487 52.037 -0.128 0.000 0.937 207 A CB 0.062 18.993 19.000 -0.115 0.000 1.133 207 A HN 0.279 nan 8.150 nan 0.000 0.491 208 D N 1.448 121.758 120.400 -0.150 0.000 3.643 208 D HA -0.253 4.387 4.640 -0.000 0.000 0.495 208 D C 0.958 177.142 176.300 -0.194 0.000 0.524 208 D CA 2.837 56.753 54.000 -0.139 0.000 1.287 208 D CB -0.917 39.819 40.800 -0.106 0.000 0.324 208 D HN 0.858 nan 8.370 nan 0.000 0.229 209 G N -2.453 106.202 108.800 -0.242 0.000 2.685 209 G HA2 0.647 4.607 3.960 -0.000 0.000 0.298 209 G HA3 0.647 4.607 3.960 -0.000 0.000 0.298 209 G C -1.430 173.267 174.900 -0.338 0.000 1.277 209 G CA -0.471 44.497 45.100 -0.219 0.000 0.986 209 G HN 0.359 nan 8.290 nan 0.000 0.487 210 Y N -1.672 118.664 120.300 0.059 0.000 2.544 210 Y HA 0.416 4.966 4.550 -0.000 0.000 0.342 210 Y C -0.479 175.458 175.900 0.063 0.000 1.062 210 Y CA -1.043 57.114 58.100 0.096 0.000 1.023 210 Y CB 2.903 41.486 38.460 0.205 0.000 1.308 210 Y HN 0.441 nan 8.280 nan 0.000 0.457 211 V N 5.987 126.036 119.914 0.225 0.000 2.218 211 V HA 0.438 4.558 4.120 -0.000 0.000 0.261 211 V C -1.122 175.025 176.094 0.088 0.000 1.142 211 V CA -0.243 62.113 62.300 0.094 0.000 0.965 211 V CB -0.825 31.003 31.823 0.008 0.000 1.190 211 V HN 0.550 nan 8.190 nan 0.000 0.478 212 L N 4.232 125.537 121.223 0.135 0.000 2.399 212 L HA 0.629 4.969 4.340 -0.000 0.000 0.265 212 L C 0.537 177.447 176.870 0.067 0.000 1.089 212 L CA 0.036 54.944 54.840 0.114 0.000 0.802 212 L CB 1.605 43.757 42.059 0.156 0.000 1.180 212 L HN 0.437 nan 8.230 nan 0.000 0.454 213 T N 0.343 114.925 114.554 0.047 0.000 2.812 213 T HA 0.771 5.121 4.350 -0.000 0.000 0.282 213 T C -0.071 174.711 174.700 0.136 0.000 0.990 213 T CA 0.332 62.469 62.100 0.061 0.000 0.960 213 T CB 0.961 69.839 68.868 0.016 0.000 0.948 213 T HN 0.948 nan 8.240 nan 0.000 0.438 214 G N 3.842 112.737 108.800 0.159 0.000 2.384 214 G HA2 0.284 4.244 3.960 -0.000 0.000 0.150 214 G HA3 0.284 4.244 3.960 -0.000 0.000 0.150 214 G C -1.168 173.905 174.900 0.289 0.000 1.269 214 G CA 0.079 45.333 45.100 0.256 0.000 1.094 214 G HN 1.218 nan 8.290 nan 0.000 0.467 215 H N -1.540 117.563 119.070 0.055 0.000 3.017 215 H HA 0.724 5.280 4.556 -0.000 0.000 0.346 215 H C -3.244 172.091 175.328 0.012 0.000 1.286 215 H CA -2.021 54.043 56.048 0.027 0.000 1.120 215 H CB 1.484 31.253 29.762 0.012 0.000 1.860 215 H HN 0.518 nan 8.280 nan 0.000 0.542 216 P HA 0.139 nan 4.420 nan 0.000 0.276 216 P C -0.870 176.336 177.300 -0.157 0.000 1.235 216 P CA -0.316 62.737 63.100 -0.077 0.000 0.772 216 P CB 0.955 32.649 31.700 -0.009 0.000 0.871 217 V N 4.588 124.381 119.914 -0.203 0.000 2.588 217 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 217 V C -0.136 175.862 176.094 -0.160 0.000 1.042 217 V CA -0.653 61.523 62.300 -0.208 0.000 0.877 217 V CB 1.876 33.520 31.823 -0.298 0.000 0.996 217 V HN 0.475 nan 8.190 nan 0.000 0.425 218 M N 5.650 125.182 119.600 -0.114 0.000 2.077 218 M HA 0.431 4.911 4.480 -0.000 0.000 0.348 218 M C -0.764 175.476 176.300 -0.101 0.000 1.252 218 M CA -0.138 55.105 55.300 -0.095 0.000 1.096 218 M CB 0.711 33.279 32.600 -0.052 0.000 1.568 218 M HN 0.659 nan 8.290 nan 0.000 0.456 219 L N 6.334 127.475 121.223 -0.138 0.000 2.385 219 L HA 0.230 4.569 4.340 -0.000 0.000 0.281 219 L C -0.312 176.535 176.870 -0.039 0.000 1.106 219 L CA -0.155 54.606 54.840 -0.131 0.000 0.856 219 L CB 0.269 42.185 42.059 -0.238 0.000 1.186 219 L HN 0.718 nan 8.230 nan 0.000 0.453 220 Q N 3.973 123.789 119.800 0.028 0.000 2.300 220 Q HA 0.194 4.534 4.340 -0.000 0.000 0.280 220 Q C 0.487 176.586 176.000 0.165 0.000 1.033 220 Q CA 0.110 55.964 55.803 0.086 0.000 0.903 220 Q CB 0.801 29.604 28.738 0.108 0.000 1.195 220 Q HN 0.809 nan 8.270 nan 0.000 0.386 221 G N 0.883 109.759 108.800 0.126 0.000 2.599 221 G HA2 0.596 4.556 3.960 -0.000 0.000 0.264 221 G HA3 0.596 4.556 3.960 -0.000 0.000 0.264 221 G C 0.019 175.039 174.900 0.201 0.000 1.200 221 G CA 0.285 45.485 45.100 0.167 0.000 0.896 221 G HN 0.793 nan 8.290 nan 0.000 0.536 222 G N -0.879 108.055 108.800 0.223 0.000 2.320 222 G HA2 0.290 4.250 3.960 -0.000 0.000 0.274 222 G HA3 0.290 4.250 3.960 -0.000 0.000 0.274 222 G C -1.319 173.651 174.900 0.117 0.000 1.324 222 G CA -0.782 44.373 45.100 0.091 0.000 0.957 222 G HN 0.619 nan 8.290 nan 0.000 0.481 223 E N -0.114 120.041 120.200 -0.075 0.000 2.191 223 E HA 0.683 5.032 4.350 -0.000 0.000 0.278 223 E C -1.279 175.232 176.600 -0.148 0.000 0.972 223 E CA -0.145 56.264 56.400 0.015 0.000 0.804 223 E CB 1.744 31.461 29.700 0.028 0.000 1.110 223 E HN 0.420 nan 8.360 nan 0.000 0.394 224 Y N -0.712 119.655 120.300 0.113 0.000 2.615 224 Y HA 0.361 4.911 4.550 -0.000 0.000 0.341 224 Y C -0.242 175.662 175.900 0.007 0.000 1.089 224 Y CA -1.060 57.085 58.100 0.076 0.000 1.049 224 Y CB 1.595 40.084 38.460 0.048 0.000 1.296 224 Y HN 0.113 nan 8.280 nan 0.000 0.470 225 V N 2.134 122.080 119.914 0.054 0.000 2.483 225 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 225 V C -0.407 175.494 176.094 -0.322 0.000 1.035 225 V CA -0.879 61.178 62.300 -0.406 0.000 0.896 225 V CB 1.576 33.084 31.823 -0.524 0.000 0.986 225 V HN 0.790 nan 8.190 nan 0.000 0.447 226 M N 5.330 124.657 119.600 -0.456 0.000 2.078 226 M HA 0.615 5.094 4.480 -0.000 0.000 0.320 226 M C -2.001 174.095 176.300 -0.340 0.000 0.969 226 M CA -0.291 54.860 55.300 -0.248 0.000 0.929 226 M CB 0.954 33.488 32.600 -0.111 0.000 1.504 226 M HN 0.565 nan 8.290 nan 0.000 0.419 227 F N 2.286 122.301 119.950 0.109 0.000 2.399 227 F HA 0.607 5.134 4.527 -0.000 0.000 0.334 227 F C 0.825 176.823 175.800 0.330 0.000 1.097 227 F CA -0.420 57.715 58.000 0.225 0.000 1.076 227 F CB 1.800 40.927 39.000 0.211 0.000 1.162 227 F HN 0.540 nan 8.300 nan 0.000 0.495 228 T N -0.269 114.521 114.554 0.393 0.000 2.912 228 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 228 T C -1.619 173.105 174.700 0.041 0.000 1.030 228 T CA -0.766 61.436 62.100 0.171 0.000 1.020 228 T CB 1.812 70.697 68.868 0.028 0.000 1.056 228 T HN 0.542 nan 8.240 nan 0.000 0.480 229 Y N 0.187 120.261 120.300 -0.377 0.000 2.457 229 Y HA 0.575 5.125 4.550 -0.000 0.000 0.343 229 Y C -1.143 174.572 175.900 -0.309 0.000 0.994 229 Y CA -1.053 56.707 58.100 -0.567 0.000 1.031 229 Y CB 2.031 39.703 38.460 -1.313 0.000 1.246 229 Y HN 0.865 nan 8.280 nan 0.000 0.449 230 E N 4.195 123.807 120.200 -0.980 0.000 2.244 230 E HA 0.639 4.989 4.350 -0.000 0.000 0.260 230 E C -0.631 175.379 176.600 -0.983 0.000 0.884 230 E CA -0.580 55.352 56.400 -0.780 0.000 0.777 230 E CB 1.825 31.295 29.700 -0.383 0.000 1.197 230 E HN 1.012 nan 8.360 nan 0.000 0.416 231 G N 1.546 109.851 108.800 -0.825 0.000 2.345 231 G HA2 0.143 4.103 3.960 -0.000 0.000 0.285 231 G HA3 0.143 4.103 3.960 -0.000 0.000 0.285 231 G C -1.636 173.204 174.900 -0.101 0.000 1.297 231 G CA -1.119 43.724 45.100 -0.429 0.000 0.875 231 G HN 0.229 nan 8.290 nan 0.000 0.506 232 L N 1.785 123.052 121.223 0.073 0.000 2.453 232 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 232 L C 2.114 179.122 176.870 0.229 0.000 1.182 232 L CA 1.255 56.170 54.840 0.125 0.000 0.858 232 L CB 0.718 42.837 42.059 0.100 0.000 1.120 232 L HN 0.948 nan 8.230 nan 0.000 0.474 233 G N 0.908 109.814 108.800 0.177 0.000 2.479 233 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 233 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 233 G C 1.245 176.218 174.900 0.122 0.000 1.115 233 G CA 1.072 46.286 45.100 0.191 0.000 0.757 233 G HN 0.760 nan 8.290 nan 0.000 0.560 234 T N -2.120 112.486 114.554 0.088 0.000 3.072 234 T HA 0.156 4.506 4.350 -0.000 0.000 0.266 234 T C 2.122 176.863 174.700 0.069 0.000 1.127 234 T CA 1.036 63.164 62.100 0.047 0.000 1.107 234 T CB 0.200 69.087 68.868 0.033 0.000 0.910 234 T HN 0.171 nan 8.240 nan 0.000 0.513 235 G N 0.555 109.433 108.800 0.130 0.000 3.042 235 G HA2 0.244 4.203 3.960 -0.000 0.000 0.212 235 G HA3 0.244 4.203 3.960 -0.000 0.000 0.212 235 G C 1.258 176.092 174.900 -0.109 0.000 1.166 235 G CA 0.017 45.187 45.100 0.116 0.000 0.767 235 G HN 0.454 nan 8.290 nan 0.000 0.546 236 V N 0.356 120.223 119.914 -0.079 0.000 2.379 236 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 236 V C 2.765 178.861 176.094 0.004 0.000 1.044 236 V CA 2.066 64.294 62.300 -0.121 0.000 1.036 236 V CB -0.203 31.664 31.823 0.073 0.000 0.664 236 V HN 0.444 nan 8.190 nan 0.000 0.453 237 Q N 0.981 120.792 119.800 0.018 0.000 2.045 237 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 237 Q C 2.206 178.213 176.000 0.012 0.000 0.991 237 Q CA 2.577 58.391 55.803 0.018 0.000 0.851 237 Q CB -0.498 28.246 28.738 0.009 0.000 0.911 237 Q HN 0.694 nan 8.270 nan 0.000 0.418 238 E N -1.265 118.946 120.200 0.019 0.000 2.070 238 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 238 E C 1.758 178.385 176.600 0.044 0.000 1.004 238 E CA 1.255 57.677 56.400 0.037 0.000 0.805 238 E CB -0.367 29.372 29.700 0.066 0.000 0.744 238 E HN 0.466 nan 8.360 nan 0.000 0.451 239 F N 1.383 121.242 119.950 -0.152 0.000 2.091 239 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 239 F C 1.957 177.695 175.800 -0.103 0.000 1.103 239 F CA 1.633 59.522 58.000 -0.185 0.000 1.228 239 F CB -0.284 38.433 39.000 -0.472 0.000 0.984 239 F HN 0.016 nan 8.300 nan 0.000 0.477 240 I N -0.291 120.170 120.570 -0.182 0.000 2.315 240 I HA -0.311 3.858 4.170 -0.000 0.000 0.248 240 I C 2.391 178.438 176.117 -0.115 0.000 1.117 240 I CA 1.122 62.306 61.300 -0.193 0.000 1.404 240 I CB -0.602 37.388 38.000 -0.016 0.000 1.071 240 I HN 0.190 nan 8.210 nan 0.000 0.419 241 L N 0.433 121.614 121.223 -0.070 0.000 2.027 241 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 241 L C 2.913 179.754 176.870 -0.047 0.000 1.074 241 L CA 2.031 56.854 54.840 -0.029 0.000 0.745 241 L CB -1.106 40.943 42.059 -0.017 0.000 0.898 241 L HN 0.415 nan 8.230 nan 0.000 0.433 242 T N -3.028 111.482 114.554 -0.073 0.000 2.881 242 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 242 T C 1.759 176.352 174.700 -0.179 0.000 1.068 242 T CA 1.193 63.262 62.100 -0.052 0.000 1.131 242 T CB -0.531 68.391 68.868 0.090 0.000 0.871 242 T HN 0.085 nan 8.240 nan 0.000 0.479 243 V N -0.219 119.462 119.914 -0.388 0.000 2.323 243 V HA -0.010 4.110 4.120 -0.000 0.000 0.244 243 V C 2.337 178.156 176.094 -0.459 0.000 1.041 243 V CA 1.402 63.286 62.300 -0.693 0.000 1.025 243 V CB -0.712 30.476 31.823 -1.059 0.000 0.656 243 V HN 0.469 nan 8.190 nan 0.000 0.451 244 Y N 0.827 120.992 120.300 -0.225 0.000 2.286 244 Y HA 0.073 4.623 4.550 -0.000 0.000 0.293 244 Y C 2.452 178.409 175.900 0.094 0.000 1.124 244 Y CA 1.460 59.540 58.100 -0.033 0.000 1.178 244 Y CB -0.467 37.933 38.460 -0.101 0.000 1.010 244 Y HN 0.277 nan 8.280 nan 0.000 0.536 245 G N -2.472 106.414 108.800 0.144 0.000 2.683 245 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.213 245 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.213 245 G C 1.491 176.415 174.900 0.040 0.000 1.142 245 G CA 1.405 46.572 45.100 0.112 0.000 0.793 245 G HN 0.404 nan 8.290 nan 0.000 0.534 246 T N -3.323 111.221 114.554 -0.017 0.000 3.100 246 T HA -0.005 4.345 4.350 -0.000 0.000 0.255 246 T C 2.002 176.686 174.700 -0.026 0.000 0.893 246 T CA 1.060 63.134 62.100 -0.044 0.000 0.882 246 T CB -0.370 68.421 68.868 -0.128 0.000 1.266 246 T HN 0.075 nan 8.240 nan 0.000 0.528 247 C N 2.075 121.335 119.300 -0.066 0.000 2.492 247 C HA 0.301 4.761 4.460 -0.000 0.000 0.279 247 C C 2.626 177.604 174.990 -0.019 0.000 1.335 247 C CA 0.240 59.228 59.018 -0.049 0.000 1.734 247 C CB -0.746 26.875 27.740 -0.199 0.000 2.027 247 C HN 0.498 nan 8.230 nan 0.000 0.496 248 M N 0.999 120.567 119.600 -0.053 0.000 2.067 248 M HA -0.029 4.451 4.480 -0.000 0.000 0.260 248 M C -0.264 176.029 176.300 -0.012 0.000 1.069 248 M CA 1.829 57.131 55.300 0.004 0.000 1.117 248 M CB -2.661 29.962 32.600 0.038 0.000 1.334 248 M HN 0.127 nan 8.290 nan 0.000 0.407 249 P HA -0.123 nan 4.420 nan 0.000 0.215 249 P C 1.946 179.234 177.300 -0.019 0.000 1.157 249 P CA 1.280 64.355 63.100 -0.041 0.000 0.868 249 P CB -0.209 31.476 31.700 -0.026 0.000 0.788 250 M N -1.178 118.421 119.600 -0.002 0.000 2.106 250 M HA -0.168 4.312 4.480 -0.000 0.000 0.259 250 M C 1.597 177.913 176.300 0.027 0.000 1.068 250 M CA 1.833 57.143 55.300 0.016 0.000 1.100 250 M CB -0.561 32.062 32.600 0.037 0.000 1.351 250 M HN -0.124 nan 8.290 nan 0.000 0.404 251 L N -0.545 120.697 121.223 0.032 0.000 2.554 251 L HA -0.027 4.312 4.340 -0.000 0.000 0.226 251 L C 0.826 177.736 176.870 0.066 0.000 1.137 251 L CA 0.112 54.992 54.840 0.065 0.000 0.863 251 L CB -0.674 41.437 42.059 0.085 0.000 0.985 251 L HN 0.501 nan 8.230 nan 0.000 0.451 252 N N 1.162 119.877 118.700 0.026 0.000 2.705 252 N HA -0.202 4.538 4.740 -0.000 0.000 0.255 252 N C -0.472 175.051 175.510 0.021 0.000 1.008 252 N CA -0.092 52.962 53.050 0.006 0.000 0.742 252 N CB -0.585 37.909 38.487 0.011 0.000 0.906 252 N HN 0.264 nan 8.380 nan 0.000 0.541 253 L N 0.381 121.621 121.223 0.029 0.000 2.352 253 L HA 0.473 4.812 4.340 -0.000 0.000 0.269 253 L C 0.577 177.453 176.870 0.010 0.000 1.034 253 L CA -0.511 54.365 54.840 0.060 0.000 0.806 253 L CB 1.872 44.013 42.059 0.136 0.000 1.244 253 L HN -0.032 nan 8.230 nan 0.000 0.447 254 T N 1.444 116.020 114.554 0.036 0.000 2.770 254 T HA 0.331 4.681 4.350 -0.000 0.000 0.283 254 T C -0.309 174.446 174.700 0.091 0.000 0.988 254 T CA -0.502 61.615 62.100 0.029 0.000 0.957 254 T CB 1.133 70.010 68.868 0.016 0.000 0.930 254 T HN 0.408 nan 8.240 nan 0.000 0.443 255 R N 3.381 123.984 120.500 0.172 0.000 2.265 255 R HA 0.323 4.663 4.340 -0.000 0.000 0.314 255 R C 0.324 176.709 176.300 0.141 0.000 1.053 255 R CA -0.659 55.562 56.100 0.202 0.000 0.931 255 R CB 0.539 31.055 30.300 0.360 0.000 1.024 255 R HN 0.629 nan 8.270 nan 0.000 0.457 256 R N 3.042 123.584 120.500 0.070 0.000 2.543 256 R HA 0.187 4.527 4.340 -0.000 0.000 0.268 256 R C -0.429 175.900 176.300 0.049 0.000 1.067 256 R CA -0.933 55.192 56.100 0.042 0.000 1.142 256 R CB 0.569 30.865 30.300 -0.006 0.000 1.110 256 R HN 0.422 nan 8.270 nan 0.000 0.549 257 K N 0.603 121.027 120.400 0.040 0.000 2.447 257 K HA 0.189 4.509 4.320 -0.000 0.000 0.281 257 K C -0.350 176.271 176.600 0.035 0.000 1.031 257 K CA 0.692 57.004 56.287 0.041 0.000 1.019 257 K CB 0.157 32.675 32.500 0.030 0.000 0.918 257 K HN 0.844 nan 8.250 nan 0.000 0.476 258 G N 2.452 111.284 108.800 0.055 0.000 2.323 258 G HA2 0.047 4.007 3.960 -0.000 0.000 0.291 258 G HA3 0.047 4.007 3.960 -0.000 0.000 0.291 258 G C -1.942 173.023 174.900 0.108 0.000 1.278 258 G CA -0.812 44.328 45.100 0.067 0.000 0.860 258 G HN 0.650 nan 8.290 nan 0.000 0.504 259 Q N 0.340 120.231 119.800 0.152 0.000 2.274 259 Q HA 0.602 4.942 4.340 -0.000 0.000 0.260 259 Q C -1.488 174.653 176.000 0.235 0.000 0.974 259 Q CA -0.801 55.102 55.803 0.167 0.000 0.876 259 Q CB 2.444 31.255 28.738 0.120 0.000 1.297 259 Q HN 0.294 nan 8.270 nan 0.000 0.446 260 D N 2.243 122.773 120.400 0.216 0.000 2.350 260 D HA 0.408 5.048 4.640 -0.000 0.000 0.249 260 D C -0.623 175.792 176.300 0.192 0.000 1.119 260 D CA 0.035 54.185 54.000 0.249 0.000 0.886 260 D CB 0.880 41.839 40.800 0.265 0.000 1.195 260 D HN 0.450 nan 8.370 nan 0.000 0.437 261 I N 2.204 122.873 120.570 0.166 0.000 2.439 261 I HA 0.168 4.337 4.170 -0.000 0.000 0.285 261 I C -0.007 176.158 176.117 0.079 0.000 1.021 261 I CA -0.626 60.729 61.300 0.091 0.000 1.091 261 I CB 1.430 39.431 38.000 0.002 0.000 1.242 261 I HN 0.107 nan 8.210 nan 0.000 0.439 262 E N 6.521 126.768 120.200 0.078 0.000 2.204 262 E HA 0.611 4.961 4.350 -0.000 0.000 0.276 262 E C -0.807 175.689 176.600 -0.173 0.000 0.974 262 E CA -0.982 55.408 56.400 -0.017 0.000 0.815 262 E CB 1.989 31.763 29.700 0.124 0.000 1.119 262 E HN 0.411 nan 8.360 nan 0.000 0.393 263 R N 2.230 122.501 120.500 -0.382 0.000 2.476 263 R HA 0.355 4.695 4.340 -0.000 0.000 0.305 263 R C -1.336 174.591 176.300 -0.622 0.000 0.965 263 R CA -0.608 55.173 56.100 -0.531 0.000 0.867 263 R CB 1.068 31.110 30.300 -0.429 0.000 1.176 263 R HN 0.504 nan 8.270 nan 0.000 0.447 264 Y N 1.371 121.398 120.300 -0.454 0.000 2.446 264 Y HA 0.344 4.894 4.550 -0.000 0.000 0.338 264 Y C -0.347 175.224 175.900 -0.549 0.000 1.055 264 Y CA -0.767 57.161 58.100 -0.286 0.000 1.101 264 Y CB 1.482 39.799 38.460 -0.238 0.000 1.221 264 Y HN 0.438 nan 8.280 nan 0.000 0.460 265 Y N 2.815 123.086 120.300 -0.047 0.000 2.638 265 Y HA 0.280 4.830 4.550 -0.000 0.000 0.367 265 Y C -1.900 173.954 175.900 -0.077 0.000 1.001 265 Y CA -2.880 55.168 58.100 -0.086 0.000 1.133 265 Y CB 0.281 38.698 38.460 -0.072 0.000 1.199 265 Y HN 0.444 nan 8.280 nan 0.000 0.642 266 P HA -0.043 nan 4.420 nan 0.000 0.237 266 P C 1.205 178.497 177.300 -0.013 0.000 1.178 266 P CA 0.866 63.864 63.100 -0.170 0.000 0.766 266 P CB 0.428 31.763 31.700 -0.609 0.000 0.876 267 A N 1.038 123.894 122.820 0.060 0.000 2.172 267 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 267 A C 1.165 178.832 177.584 0.138 0.000 1.154 267 A CA 0.739 52.885 52.037 0.181 0.000 0.701 267 A CB -0.899 18.214 19.000 0.189 0.000 0.789 267 A HN 0.458 nan 8.150 nan 0.000 0.465 268 E N 0.059 120.323 120.200 0.106 0.000 3.303 268 E HA 0.447 4.797 4.350 -0.000 0.000 0.215 268 E C -1.418 175.226 176.600 0.073 0.000 1.181 268 E CA -0.731 55.719 56.400 0.084 0.000 0.998 268 E CB 0.518 30.258 29.700 0.068 0.000 1.312 268 E HN 0.219 nan 8.360 nan 0.000 0.412 275 R N 1.176 121.691 120.500 0.025 0.000 2.924 275 R HA 0.239 4.579 4.340 -0.000 0.000 0.272 275 R C -1.898 174.418 176.300 0.028 0.000 1.012 275 R CA -0.444 55.669 56.100 0.023 0.000 1.171 275 R CB -0.498 29.813 30.300 0.019 0.000 1.086 275 R HN 0.176 nan 8.270 nan 0.000 0.489 276 P HA -0.060 nan 4.420 nan 0.000 0.257 276 P C -0.038 177.283 177.300 0.036 0.000 1.189 276 P CA 0.385 63.504 63.100 0.032 0.000 0.780 276 P CB -0.221 31.494 31.700 0.026 0.000 0.772 277 I N 0.703 121.300 120.570 0.046 0.000 2.948 277 I HA 0.032 4.202 4.170 -0.000 0.000 0.290 277 I C 0.154 176.294 176.117 0.038 0.000 1.226 277 I CA 0.160 61.486 61.300 0.044 0.000 1.413 277 I CB -0.090 37.945 38.000 0.059 0.000 1.352 277 I HN 0.248 nan 8.210 nan 0.000 0.597 278 N N 4.954 123.664 118.700 0.016 0.000 2.527 278 N HA 0.369 5.109 4.740 -0.000 0.000 0.236 278 N C -0.531 174.967 175.510 -0.019 0.000 0.999 278 N CA -0.848 52.193 53.050 -0.015 0.000 0.935 278 N CB 1.070 39.527 38.487 -0.051 0.000 1.132 278 N HN 0.418 nan 8.380 nan 0.000 0.511 279 L N 0.435 121.668 121.223 0.017 0.000 2.490 279 L HA 0.569 4.909 4.340 -0.000 0.000 0.245 279 L C 0.341 177.194 176.870 -0.028 0.000 1.185 279 L CA -0.547 54.320 54.840 0.046 0.000 0.813 279 L CB 0.258 42.405 42.059 0.147 0.000 1.233 279 L HN 0.397 nan 8.230 nan 0.000 0.489 280 R N 0.137 120.653 120.500 0.026 0.000 2.515 280 R HA 0.673 5.013 4.340 -0.000 0.000 0.291 280 R C -1.659 174.672 176.300 0.051 0.000 1.046 280 R CA -0.343 55.721 56.100 -0.060 0.000 0.914 280 R CB 1.401 31.608 30.300 -0.154 0.000 1.191 280 R HN 1.173 nan 8.270 nan 0.000 0.435 281 C N 1.019 120.319 119.300 0.000 0.000 3.171 281 C HA 0.714 5.174 4.460 -0.000 0.000 0.308 281 C C -1.090 173.869 174.990 -0.051 0.000 1.334 281 C CA -0.788 58.188 59.018 -0.070 0.000 1.473 281 C CB 2.068 29.545 27.740 -0.438 0.000 1.866 281 C HN 0.904 nan 8.230 nan 0.000 0.465 282 E N 0.872 121.053 120.200 -0.032 0.000 2.222 282 E HA 0.612 4.962 4.350 -0.000 0.000 0.267 282 E C -1.478 175.184 176.600 0.103 0.000 0.884 282 E CA -0.591 55.855 56.400 0.077 0.000 0.764 282 E CB 2.243 31.982 29.700 0.066 0.000 1.169 282 E HN 0.630 nan 8.360 nan 0.000 0.413 283 L N 3.979 125.376 121.223 0.290 0.000 2.322 283 L HA 0.448 4.787 4.340 -0.000 0.000 0.281 283 L C -1.665 175.364 176.870 0.264 0.000 1.014 283 L CA -0.501 54.505 54.840 0.278 0.000 0.815 283 L CB 0.919 43.187 42.059 0.349 0.000 1.247 283 L HN 0.490 nan 8.230 nan 0.000 0.421 284 L N 6.849 128.185 121.223 0.188 0.000 2.349 284 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 284 L C -0.670 176.398 176.870 0.330 0.000 0.996 284 L CA -0.527 54.422 54.840 0.182 0.000 0.825 284 L CB 1.704 43.736 42.059 -0.046 0.000 1.243 284 L HN 0.594 nan 8.230 nan 0.000 0.412 285 I N 5.007 125.797 120.570 0.367 0.000 2.412 285 I HA 0.335 4.504 4.170 -0.000 0.000 0.296 285 I C -2.054 174.250 176.117 0.313 0.000 0.987 285 I CA -2.012 59.486 61.300 0.330 0.000 1.180 285 I CB 2.318 40.437 38.000 0.199 0.000 1.340 285 I HN 0.324 nan 8.210 nan 0.000 0.455 286 P HA 0.211 nan 4.420 nan 0.000 0.276 286 P C -0.774 176.448 177.300 -0.130 0.000 1.264 286 P CA 0.060 62.959 63.100 -0.336 0.000 0.769 286 P CB 0.948 32.517 31.700 -0.217 0.000 0.840 287 I N 3.821 124.299 120.570 -0.153 0.000 2.750 287 I HA 0.473 4.643 4.170 -0.000 0.000 0.308 287 I C 0.716 176.828 176.117 -0.008 0.000 1.016 287 I CA -0.990 60.313 61.300 0.005 0.000 1.098 287 I CB 1.998 40.078 38.000 0.133 0.000 1.279 287 I HN 0.249 nan 8.210 nan 0.000 0.454 288 R N 4.327 124.845 120.500 0.031 0.000 2.680 288 R HA 0.418 4.757 4.340 -0.000 0.000 0.278 288 R C -0.908 175.406 176.300 0.023 0.000 1.582 288 R CA -0.638 55.470 56.100 0.013 0.000 1.177 288 R CB 0.626 30.929 30.300 0.005 0.000 1.232 288 R HN 0.584 nan 8.270 nan 0.000 0.528 289 R N 2.515 123.023 120.500 0.014 0.000 2.590 289 R HA 0.097 4.436 4.340 -0.000 0.000 0.274 289 R C -0.117 176.167 176.300 -0.026 0.000 1.061 289 R CA 0.279 56.370 56.100 -0.016 0.000 1.081 289 R CB 0.839 31.081 30.300 -0.098 0.000 0.984 289 R HN 0.317 nan 8.270 nan 0.000 0.448 290 K N 2.366 122.752 120.400 -0.023 0.000 2.185 290 K HA 0.159 4.479 4.320 -0.000 0.000 0.271 290 K C -0.517 176.064 176.600 -0.032 0.000 1.013 290 K CA -0.556 55.718 56.287 -0.020 0.000 0.943 290 K CB 0.588 33.081 32.500 -0.012 0.000 0.998 290 K HN 0.164 nan 8.250 nan 0.000 0.468 291 L N 2.148 123.356 121.223 -0.025 0.000 2.305 291 L HA 0.282 4.622 4.340 -0.000 0.000 0.281 291 L C 0.448 177.305 176.870 -0.022 0.000 1.085 291 L CA -0.126 54.698 54.840 -0.027 0.000 0.813 291 L CB 0.814 42.861 42.059 -0.021 0.000 1.157 291 L HN 0.624 nan 8.230 nan 0.000 0.436 292 A N 2.286 125.090 122.820 -0.025 0.000 2.366 292 A HA 0.738 5.058 4.320 -0.000 0.000 0.249 292 A C 0.362 177.938 177.584 -0.015 0.000 1.084 292 A CA 0.011 52.036 52.037 -0.019 0.000 0.794 292 A CB 0.260 19.248 19.000 -0.021 0.000 1.034 292 A HN 0.866 nan 8.150 nan 0.000 0.491 293 A N 0.696 123.510 122.820 -0.011 0.000 2.293 293 A HA 0.685 5.005 4.320 -0.000 0.000 0.302 293 A C 0.931 178.510 177.584 -0.008 0.000 1.119 293 A CA 0.005 52.037 52.037 -0.009 0.000 0.823 293 A CB -0.048 18.948 19.000 -0.006 0.000 1.097 293 A HN 2.307 nan 8.150 nan 0.000 0.491 294 A N 0.000 122.815 122.820 -0.008 0.000 2.254 294 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 294 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 294 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486