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 1xg3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLHSPGKAFR AALTKENPLQ IVGTINANHA LLAQRAGYQA IYLSGGGVAA DATA SEQUENCE GSLGLPDLGI STLDDVLTDI RRITDVCSLP LLVDADIGFG SSAFNVARTV DATA SEQUENCE KSMIKAGAAG LHIEDQVGAK RSGHRPNKAI VSKEEMVDRI RAAVDAKTDP DATA SEQUENCE DFVIMARTDA LAVEGLDAAI ERAQAYVEAG AEMLFPEAIT ELAMYRQFAD DATA SEQUENCE AVQVPILANI TEFGATPLFT TDELRSAHVA MALYPLSAFR AMNRAAEHVY DATA SEQUENCE NVLRQEGTQK SVIDTMQTRN ELYESINYYQ YEEKLDNL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.624 174.600 0.040 0.000 1.055 2 S CA 0.000 58.216 58.200 0.027 0.000 1.107 2 S CB 0.000 63.215 63.200 0.025 0.000 0.593 3 L N 4.694 125.942 121.223 0.041 0.000 2.467 3 L HA 0.345 4.684 4.340 -0.002 0.000 0.270 3 L C 1.361 178.281 176.870 0.083 0.000 1.205 3 L CA -0.641 54.238 54.840 0.065 0.000 0.828 3 L CB 0.309 42.400 42.059 0.054 0.000 1.101 3 L HN 0.662 nan 8.230 nan 0.000 0.479 4 H N 1.846 120.935 119.070 0.032 0.000 2.928 4 H HA 0.018 4.573 4.556 -0.002 0.000 0.338 4 H C -0.627 174.732 175.328 0.051 0.000 1.047 4 H CA 0.138 56.211 56.048 0.041 0.000 1.435 4 H CB 1.221 31.008 29.762 0.041 0.000 1.428 4 H HN 0.489 nan 8.280 nan 0.000 0.590 5 S N 5.777 121.108 115.700 -0.615 0.000 2.566 5 S HA 0.277 4.746 4.470 -0.002 0.000 0.324 5 S C -1.873 172.428 174.600 -0.499 0.000 1.081 5 S CA -1.569 56.415 58.200 -0.360 0.000 1.105 5 S CB 1.396 64.507 63.200 -0.149 0.000 0.981 5 S HN 0.566 nan 8.310 nan 0.000 0.464 6 P HA -0.005 nan 4.420 nan 0.000 0.215 6 P C 1.616 178.980 177.300 0.106 0.000 1.153 6 P CA 1.183 64.350 63.100 0.112 0.000 0.853 6 P CB -0.050 31.785 31.700 0.224 0.000 0.788 7 G N 0.042 108.903 108.800 0.102 0.000 2.422 7 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.218 7 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.218 7 G C 1.615 176.582 174.900 0.111 0.000 1.146 7 G CA 0.887 46.048 45.100 0.102 0.000 0.769 7 G HN 0.271 nan 8.290 nan 0.000 0.547 8 K N 0.465 120.886 120.400 0.035 0.000 2.097 8 K HA 0.086 4.405 4.320 -0.002 0.000 0.206 8 K C 2.742 179.364 176.600 0.036 0.000 1.049 8 K CA 1.140 57.438 56.287 0.017 0.000 0.933 8 K CB -0.251 32.226 32.500 -0.039 0.000 0.717 8 K HN 0.219 nan 8.250 nan 0.000 0.442 9 A N 0.271 123.114 122.820 0.038 0.000 1.969 9 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 9 A C 1.900 179.560 177.584 0.127 0.000 1.169 9 A CA 0.914 53.011 52.037 0.100 0.000 0.635 9 A CB -0.624 18.497 19.000 0.201 0.000 0.810 9 A HN 0.483 nan 8.150 nan 0.000 0.445 10 F N 0.713 120.675 119.950 0.020 0.000 2.146 10 F HA -0.089 4.436 4.527 -0.003 0.000 0.298 10 F C 2.333 178.131 175.800 -0.004 0.000 1.096 10 F CA 1.625 59.631 58.000 0.011 0.000 1.275 10 F CB -0.166 38.827 39.000 -0.012 0.000 1.008 10 F HN 0.107 nan 8.300 nan 0.000 0.480 11 R N -0.001 120.543 120.500 0.074 0.000 2.120 11 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 11 R C 2.398 178.651 176.300 -0.079 0.000 1.123 11 R CA 1.106 57.196 56.100 -0.016 0.000 0.975 11 R CB -0.732 29.599 30.300 0.052 0.000 0.866 11 R HN 0.366 nan 8.270 nan 0.000 0.446 12 A N 1.177 123.969 122.820 -0.047 0.000 1.930 12 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 12 A C 2.348 179.883 177.584 -0.082 0.000 1.175 12 A CA 1.409 53.420 52.037 -0.043 0.000 0.627 12 A CB -0.512 18.485 19.000 -0.005 0.000 0.815 12 A HN 0.365 nan 8.150 nan 0.000 0.443 13 A N -0.167 122.575 122.820 -0.129 0.000 1.933 13 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 13 A C 2.133 179.598 177.584 -0.198 0.000 1.175 13 A CA 1.433 53.378 52.037 -0.154 0.000 0.628 13 A CB -0.596 18.288 19.000 -0.193 0.000 0.814 13 A HN 0.465 nan 8.150 nan 0.000 0.444 14 L N -0.046 121.004 121.223 -0.288 0.000 2.079 14 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 14 L C 2.947 179.731 176.870 -0.143 0.000 1.081 14 L CA 1.864 56.553 54.840 -0.251 0.000 0.752 14 L CB -0.626 41.270 42.059 -0.271 0.000 0.896 14 L HN 0.683 nan 8.230 nan 0.000 0.433 15 T N -3.896 110.594 114.554 -0.106 0.000 3.055 15 T HA -0.100 4.249 4.350 -0.002 0.000 0.265 15 T C 1.591 176.258 174.700 -0.054 0.000 1.111 15 T CA 0.662 62.723 62.100 -0.065 0.000 1.118 15 T CB -0.033 68.809 68.868 -0.044 0.000 0.909 15 T HN 0.271 nan 8.240 nan 0.000 0.501 16 K N 0.315 120.677 120.400 -0.063 0.000 2.353 16 K HA 0.319 4.638 4.320 -0.002 0.000 0.195 16 K C 0.410 176.981 176.600 -0.049 0.000 1.031 16 K CA 0.030 56.289 56.287 -0.046 0.000 1.079 16 K CB 0.674 33.151 32.500 -0.039 0.000 0.857 16 K HN 0.453 nan 8.250 nan 0.000 0.535 17 E N 1.290 121.451 120.200 -0.065 0.000 2.287 17 E HA 0.164 4.513 4.350 -0.002 0.000 0.274 17 E C -1.783 174.775 176.600 -0.071 0.000 0.896 17 E CA -0.491 55.874 56.400 -0.058 0.000 0.788 17 E CB 1.046 30.714 29.700 -0.053 0.000 1.244 17 E HN -0.028 nan 8.360 nan 0.000 0.408 18 N N 5.623 124.290 118.700 -0.056 0.000 2.519 18 N HA 0.316 5.055 4.740 -0.002 0.000 0.286 18 N C -2.816 172.664 175.510 -0.051 0.000 1.079 18 N CA -1.438 51.573 53.050 -0.065 0.000 0.878 18 N CB 2.068 40.521 38.487 -0.056 0.000 1.375 18 N HN 0.336 nan 8.380 nan 0.000 0.514 19 P HA 0.167 nan 4.420 nan 0.000 0.276 19 P C -0.244 177.014 177.300 -0.070 0.000 1.244 19 P CA -0.624 62.419 63.100 -0.095 0.000 0.801 19 P CB 1.648 33.276 31.700 -0.121 0.000 1.006 20 L N 2.521 123.685 121.223 -0.099 0.000 2.361 20 L HA 0.121 4.460 4.340 -0.002 0.000 0.278 20 L C 0.446 177.305 176.870 -0.018 0.000 1.113 20 L CA -0.160 54.634 54.840 -0.076 0.000 0.849 20 L CB 0.192 42.153 42.059 -0.163 0.000 1.155 20 L HN 0.444 nan 8.230 nan 0.000 0.452 21 Q N 5.756 125.616 119.800 0.100 0.000 2.286 21 Q HA 0.414 4.753 4.340 -0.002 0.000 0.257 21 Q C -0.911 175.229 176.000 0.234 0.000 0.941 21 Q CA 0.055 56.010 55.803 0.254 0.000 0.912 21 Q CB 1.777 30.798 28.738 0.472 0.000 1.192 21 Q HN 0.572 nan 8.270 nan 0.000 0.410 22 I N 3.072 123.709 120.570 0.112 0.000 2.439 22 I HA 0.292 4.461 4.170 -0.002 0.000 0.285 22 I C -0.314 175.819 176.117 0.027 0.000 1.021 22 I CA -1.099 60.237 61.300 0.061 0.000 1.091 22 I CB 1.554 39.566 38.000 0.018 0.000 1.242 22 I HN 0.298 nan 8.210 nan 0.000 0.439 23 V N 2.280 122.149 119.914 -0.075 0.000 2.547 23 V HA 0.805 4.924 4.120 -0.002 0.000 0.299 23 V C 0.621 176.748 176.094 0.055 0.000 1.040 23 V CA -0.547 61.705 62.300 -0.081 0.000 0.913 23 V CB 1.246 32.788 31.823 -0.469 0.000 0.992 23 V HN 0.790 nan 8.190 nan 0.000 0.449 24 G N 2.619 111.515 108.800 0.161 0.000 2.398 24 G HA2 0.495 4.454 3.960 -0.002 0.000 0.246 24 G HA3 0.495 4.454 3.960 -0.002 0.000 0.246 24 G C 0.196 175.163 174.900 0.112 0.000 1.289 24 G CA 0.328 45.560 45.100 0.220 0.000 0.869 24 G HN 1.390 nan 8.290 nan 0.000 0.543 25 T N 0.891 115.492 114.554 0.078 0.000 2.833 25 T HA 0.283 4.632 4.350 -0.002 0.000 0.297 25 T C 1.022 175.738 174.700 0.026 0.000 1.015 25 T CA -0.672 61.483 62.100 0.091 0.000 0.963 25 T CB 1.477 70.396 68.868 0.085 0.000 0.955 25 T HN 0.197 nan 8.240 nan 0.000 0.449 26 I N 2.748 123.337 120.570 0.031 0.000 2.493 26 I HA 0.049 4.218 4.170 -0.002 0.000 0.254 26 I C 0.430 176.477 176.117 -0.116 0.000 1.160 26 I CA 1.084 62.330 61.300 -0.090 0.000 1.445 26 I CB -0.417 37.546 38.000 -0.062 0.000 1.086 26 I HN 0.948 nan 8.210 nan 0.000 0.433 27 N N -1.953 116.685 118.700 -0.103 0.000 3.243 27 N HA 0.407 5.146 4.740 -0.002 0.000 0.280 27 N C 0.401 175.896 175.510 -0.024 0.000 1.545 27 N CA -0.125 52.871 53.050 -0.090 0.000 0.854 27 N CB 0.281 38.686 38.487 -0.136 0.000 1.612 27 N HN -0.195 nan 8.380 nan 0.000 0.577 28 A N -0.080 122.732 122.820 -0.013 0.000 1.902 28 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 28 A C 1.790 179.410 177.584 0.060 0.000 1.181 28 A CA 1.751 53.802 52.037 0.023 0.000 0.623 28 A CB -1.132 17.876 19.000 0.013 0.000 0.818 28 A HN 0.783 nan 8.150 nan 0.000 0.443 29 N N -0.548 118.188 118.700 0.061 0.000 2.069 29 N HA -0.231 4.508 4.740 -0.002 0.000 0.191 29 N C 1.561 177.221 175.510 0.251 0.000 1.031 29 N CA 1.921 55.051 53.050 0.134 0.000 0.852 29 N CB -0.384 38.184 38.487 0.134 0.000 1.018 29 N HN 0.585 nan 8.380 nan 0.000 0.423 30 H N 0.241 119.336 119.070 0.041 0.000 2.495 30 H HA 0.158 4.713 4.556 -0.002 0.000 0.287 30 H C 1.890 177.246 175.328 0.047 0.000 1.033 30 H CA 0.885 56.961 56.048 0.046 0.000 1.307 30 H CB -0.435 29.357 29.762 0.050 0.000 1.401 30 H HN 0.371 nan 8.280 nan 0.000 0.555 31 A N 0.629 123.547 122.820 0.163 0.000 1.898 31 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 31 A C 2.409 180.059 177.584 0.109 0.000 1.181 31 A CA 1.001 53.105 52.037 0.113 0.000 0.620 31 A CB -0.701 18.350 19.000 0.085 0.000 0.819 31 A HN 0.334 nan 8.150 nan 0.000 0.442 32 L N -0.673 120.614 121.223 0.107 0.000 2.093 32 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 32 L C 2.537 179.465 176.870 0.096 0.000 1.085 32 L CA 0.924 55.822 54.840 0.097 0.000 0.755 32 L CB -0.553 41.561 42.059 0.092 0.000 0.904 32 L HN 0.369 nan 8.230 nan 0.000 0.435 33 L N -0.373 120.905 121.223 0.092 0.000 2.056 33 L HA -0.176 4.163 4.340 -0.002 0.000 0.207 33 L C 2.878 179.803 176.870 0.091 0.000 1.078 33 L CA 1.106 55.981 54.840 0.059 0.000 0.749 33 L CB -0.653 41.394 42.059 -0.019 0.000 0.901 33 L HN 0.237 nan 8.230 nan 0.000 0.433 34 A N -0.531 122.356 122.820 0.113 0.000 1.930 34 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 34 A C 2.252 179.999 177.584 0.272 0.000 1.175 34 A CA 1.781 53.934 52.037 0.194 0.000 0.627 34 A CB -0.513 18.538 19.000 0.084 0.000 0.815 34 A HN 0.490 nan 8.150 nan 0.000 0.443 35 Q N -0.428 119.476 119.800 0.173 0.000 2.079 35 Q HA -0.160 4.179 4.340 -0.002 0.000 0.200 35 Q C 2.191 178.255 176.000 0.108 0.000 0.974 35 Q CA 1.482 57.371 55.803 0.144 0.000 0.840 35 Q CB -0.104 28.699 28.738 0.109 0.000 0.898 35 Q HN 0.657 nan 8.270 nan 0.000 0.430 36 R N -0.314 120.243 120.500 0.094 0.000 2.152 36 R HA -0.046 4.293 4.340 -0.002 0.000 0.232 36 R C 2.018 178.347 176.300 0.048 0.000 1.117 36 R CA 0.923 57.063 56.100 0.065 0.000 0.981 36 R CB -0.162 30.176 30.300 0.063 0.000 0.870 36 R HN 0.248 nan 8.270 nan 0.000 0.451 37 A N -0.170 122.696 122.820 0.077 0.000 2.206 37 A HA 0.190 4.509 4.320 -0.002 0.000 0.211 37 A C 1.516 179.036 177.584 -0.108 0.000 1.158 37 A CA 0.990 53.044 52.037 0.028 0.000 0.761 37 A CB 0.006 19.091 19.000 0.141 0.000 0.801 37 A HN 0.455 nan 8.150 nan 0.000 0.473 38 G N -2.726 106.035 108.800 -0.066 0.000 2.201 38 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.212 38 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.212 38 G C 0.049 174.852 174.900 -0.161 0.000 0.994 38 G CA -0.045 44.969 45.100 -0.142 0.000 0.644 38 G HN 0.362 nan 8.290 nan 0.000 0.508 39 Y N 1.197 121.513 120.300 0.027 0.000 2.578 39 Y HA 0.354 4.901 4.550 -0.003 0.000 0.339 39 Y C 1.750 177.674 175.900 0.040 0.000 1.231 39 Y CA 0.671 58.794 58.100 0.038 0.000 1.461 39 Y CB 0.629 39.124 38.460 0.059 0.000 1.323 39 Y HN 0.064 nan 8.280 nan 0.000 0.590 40 Q N 1.396 121.309 119.800 0.189 0.000 2.282 40 Q HA 0.423 4.762 4.340 -0.002 0.000 0.206 40 Q C -0.275 175.803 176.000 0.130 0.000 0.878 40 Q CA 0.199 56.069 55.803 0.112 0.000 0.944 40 Q CB 0.813 29.574 28.738 0.040 0.000 1.100 40 Q HN 0.654 nan 8.270 nan 0.000 0.509 41 A N 0.828 123.758 122.820 0.184 0.000 2.589 41 A HA 0.703 5.022 4.320 -0.002 0.000 0.296 41 A C -0.891 176.820 177.584 0.212 0.000 1.062 41 A CA -0.791 51.379 52.037 0.221 0.000 0.686 41 A CB 1.066 20.207 19.000 0.234 0.000 1.282 41 A HN 0.185 nan 8.150 nan 0.000 0.404 42 I N -1.819 118.879 120.570 0.214 0.000 3.206 42 I HA 0.889 5.058 4.170 -0.002 0.000 0.313 42 I C -1.030 175.226 176.117 0.232 0.000 1.103 42 I CA -1.127 60.275 61.300 0.169 0.000 0.985 42 I CB 2.100 40.171 38.000 0.119 0.000 1.240 42 I HN 0.723 nan 8.210 nan 0.000 0.464 43 Y N 2.102 122.421 120.300 0.031 0.000 2.492 43 Y HA 0.684 5.235 4.550 0.002 0.000 0.346 43 Y C -1.813 174.092 175.900 0.008 0.000 0.997 43 Y CA -1.332 56.780 58.100 0.020 0.000 1.025 43 Y CB 2.115 40.589 38.460 0.023 0.000 1.263 43 Y HN 0.622 nan 8.280 nan 0.000 0.454 44 L N 5.584 126.461 121.223 -0.576 0.000 2.301 44 L HA 0.498 4.837 4.340 -0.002 0.000 0.278 44 L C -0.462 175.849 176.870 -0.933 0.000 1.022 44 L CA -0.126 54.399 54.840 -0.525 0.000 0.854 44 L CB 0.753 42.639 42.059 -0.288 0.000 1.226 44 L HN 0.625 nan 8.230 nan 0.000 0.429 45 S N 2.853 118.094 115.700 -0.764 0.000 2.531 45 S HA 0.367 4.836 4.470 -0.002 0.000 0.279 45 S C 1.451 175.912 174.600 -0.230 0.000 1.305 45 S CA 0.180 58.090 58.200 -0.483 0.000 1.058 45 S CB 1.087 64.235 63.200 -0.086 0.000 0.899 45 S HN 0.893 nan 8.310 nan 0.000 0.493 46 G N 3.880 112.625 108.800 -0.093 0.000 2.408 46 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.217 46 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.217 46 G C 1.356 176.250 174.900 -0.010 0.000 1.150 46 G CA 0.555 45.641 45.100 -0.023 0.000 0.776 46 G HN 0.921 nan 8.290 nan 0.000 0.542 47 G N 0.600 109.414 108.800 0.023 0.000 2.448 47 G HA2 0.106 4.065 3.960 -0.002 0.000 0.219 47 G HA3 0.106 4.065 3.960 -0.002 0.000 0.219 47 G C 1.650 176.505 174.900 -0.075 0.000 1.127 47 G CA 1.301 46.413 45.100 0.021 0.000 0.766 47 G HN 0.562 nan 8.290 nan 0.000 0.552 48 G N 0.292 108.989 108.800 -0.172 0.000 2.408 48 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.215 48 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.215 48 G C 1.720 176.436 174.900 -0.307 0.000 1.156 48 G CA 0.971 45.830 45.100 -0.403 0.000 0.793 48 G HN 0.279 nan 8.290 nan 0.000 0.535 49 V N 1.600 121.405 119.914 -0.182 0.000 2.343 49 V HA -0.128 3.991 4.120 -0.002 0.000 0.247 49 V C 3.273 179.322 176.094 -0.076 0.000 1.051 49 V CA 2.050 64.277 62.300 -0.122 0.000 1.036 49 V CB -0.784 30.991 31.823 -0.080 0.000 0.654 49 V HN 0.470 nan 8.190 nan 0.000 0.451 50 A N 0.138 122.929 122.820 -0.048 0.000 1.835 50 A HA -0.085 4.234 4.320 -0.002 0.000 0.215 50 A C 2.413 179.999 177.584 0.004 0.000 1.199 50 A CA 2.158 54.192 52.037 -0.005 0.000 0.615 50 A CB -1.064 17.948 19.000 0.020 0.000 0.838 50 A HN 0.556 nan 8.150 nan 0.000 0.444 51 A N -1.131 121.693 122.820 0.006 0.000 1.969 51 A HA 0.222 4.541 4.320 -0.002 0.000 0.218 51 A C 2.241 179.910 177.584 0.141 0.000 1.169 51 A CA 1.962 54.055 52.037 0.094 0.000 0.635 51 A CB -1.022 18.090 19.000 0.186 0.000 0.810 51 A HN 0.699 nan 8.150 nan 0.000 0.445 52 G N -1.446 107.324 108.800 -0.050 0.000 2.564 52 G HA2 0.062 4.021 3.960 -0.002 0.000 0.212 52 G HA3 0.062 4.021 3.960 -0.002 0.000 0.212 52 G C 1.755 176.669 174.900 0.023 0.000 1.199 52 G CA 0.948 46.058 45.100 0.017 0.000 0.832 52 G HN 0.431 nan 8.290 nan 0.000 0.565 53 S N 0.454 116.123 115.700 -0.052 0.000 2.383 53 S HA 0.067 4.536 4.470 -0.002 0.000 0.227 53 S C 2.122 176.720 174.600 -0.004 0.000 1.026 53 S CA 0.779 58.962 58.200 -0.030 0.000 0.981 53 S CB -0.140 63.026 63.200 -0.057 0.000 0.818 53 S HN 0.242 nan 8.310 nan 0.000 0.472 54 L N -0.289 120.934 121.223 0.000 0.000 2.609 54 L HA 0.317 4.656 4.340 -0.002 0.000 0.230 54 L C 1.507 178.396 176.870 0.032 0.000 1.087 54 L CA 0.324 55.172 54.840 0.013 0.000 0.874 54 L CB -0.384 41.681 42.059 0.009 0.000 1.114 54 L HN 0.431 nan 8.230 nan 0.000 0.488 55 G N 1.663 110.495 108.800 0.053 0.000 2.221 55 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.265 55 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.265 55 G C -0.115 174.821 174.900 0.060 0.000 1.041 55 G CA 0.317 45.460 45.100 0.072 0.000 0.807 55 G HN 0.238 nan 8.290 nan 0.000 0.502 56 L N -1.086 120.170 121.223 0.054 0.000 2.309 56 L HA 0.594 4.933 4.340 -0.002 0.000 0.261 56 L C -2.187 174.716 176.870 0.054 0.000 1.021 56 L CA -2.805 52.063 54.840 0.048 0.000 0.823 56 L CB 2.022 44.102 42.059 0.036 0.000 1.366 56 L HN -0.178 nan 8.230 nan 0.000 0.423 57 P HA -0.005 nan 4.420 nan 0.000 0.269 57 P C -0.988 176.342 177.300 0.050 0.000 1.209 57 P CA -0.146 62.987 63.100 0.054 0.000 0.776 57 P CB 0.428 32.155 31.700 0.045 0.000 0.876 58 D N 2.636 123.070 120.400 0.056 0.000 2.608 58 D HA 0.092 4.731 4.640 -0.002 0.000 0.224 58 D C -0.324 176.001 176.300 0.041 0.000 1.123 58 D CA 0.395 54.426 54.000 0.051 0.000 1.030 58 D CB -0.997 39.843 40.800 0.066 0.000 1.093 58 D HN 0.226 nan 8.370 nan 0.000 0.497 59 L N 1.348 122.591 121.223 0.033 0.000 3.193 59 L HA 0.345 4.684 4.340 -0.002 0.000 0.305 59 L C 1.236 178.114 176.870 0.013 0.000 1.299 59 L CA -0.484 54.370 54.840 0.022 0.000 0.904 59 L CB 0.680 42.754 42.059 0.024 0.000 1.331 59 L HN 0.415 nan 8.230 nan 0.000 0.588 60 G N 0.462 109.267 108.800 0.008 0.000 2.221 60 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.265 60 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.265 60 G C 0.619 175.541 174.900 0.036 0.000 1.041 60 G CA 0.808 45.908 45.100 -0.000 0.000 0.807 60 G HN 0.492 nan 8.290 nan 0.000 0.502 61 I N 0.722 121.322 120.570 0.049 0.000 2.867 61 I HA 0.069 4.238 4.170 -0.002 0.000 0.265 61 I C 1.975 178.137 176.117 0.074 0.000 1.162 61 I CA 0.804 62.135 61.300 0.053 0.000 1.471 61 I CB -0.209 37.815 38.000 0.040 0.000 1.123 61 I HN 0.431 nan 8.210 nan 0.000 0.440 62 S N 1.348 117.105 115.700 0.095 0.000 2.579 62 S HA 0.205 4.674 4.470 -0.002 0.000 0.275 62 S C 0.311 175.020 174.600 0.181 0.000 1.345 62 S CA -0.472 57.791 58.200 0.106 0.000 1.031 62 S CB 0.631 63.895 63.200 0.108 0.000 0.892 62 S HN 0.369 nan 8.310 nan 0.000 0.529 63 T N -0.396 114.196 114.554 0.063 0.000 2.948 63 T HA 0.474 4.823 4.350 -0.002 0.000 0.285 63 T C 0.933 175.382 174.700 -0.418 0.000 1.019 63 T CA -0.793 61.293 62.100 -0.023 0.000 1.013 63 T CB 0.991 69.828 68.868 -0.051 0.000 1.117 63 T HN 0.556 nan 8.240 nan 0.000 0.533 64 L N 0.708 121.438 121.223 -0.821 0.000 2.043 64 L HA -0.066 4.273 4.340 -0.002 0.000 0.212 64 L C 1.946 178.489 176.870 -0.544 0.000 1.075 64 L CA 2.010 56.136 54.840 -1.189 0.000 0.752 64 L CB -1.088 40.495 42.059 -0.793 0.000 0.891 64 L HN 0.770 nan 8.230 nan 0.000 0.432 65 D N -0.622 119.588 120.400 -0.317 0.000 2.219 65 D HA -0.169 4.470 4.640 -0.002 0.000 0.205 65 D C 1.478 177.682 176.300 -0.161 0.000 0.970 65 D CA 1.277 55.160 54.000 -0.195 0.000 0.851 65 D CB -0.027 40.696 40.800 -0.128 0.000 0.943 65 D HN 0.521 nan 8.370 nan 0.000 0.488 66 D N 0.751 121.056 120.400 -0.158 0.000 2.117 66 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 66 D C 2.387 178.616 176.300 -0.119 0.000 0.987 66 D CA 0.565 54.500 54.000 -0.107 0.000 0.829 66 D CB -0.044 40.712 40.800 -0.073 0.000 0.961 66 D HN 0.101 nan 8.370 nan 0.000 0.460 67 V N 1.390 121.205 119.914 -0.166 0.000 2.307 67 V HA -0.194 3.925 4.120 -0.002 0.000 0.245 67 V C 2.721 178.735 176.094 -0.132 0.000 1.045 67 V CA 1.004 63.218 62.300 -0.144 0.000 1.024 67 V CB -0.522 31.205 31.823 -0.159 0.000 0.651 67 V HN 0.162 nan 8.190 nan 0.000 0.449 68 L N -0.176 120.952 121.223 -0.158 0.000 2.079 68 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 68 L C 2.657 179.476 176.870 -0.085 0.000 1.081 68 L CA 1.942 56.713 54.840 -0.116 0.000 0.752 68 L CB -1.063 40.921 42.059 -0.126 0.000 0.896 68 L HN 0.349 nan 8.230 nan 0.000 0.433 69 T N -0.875 113.627 114.554 -0.086 0.000 2.720 69 T HA -0.197 4.152 4.350 -0.002 0.000 0.268 69 T C 1.439 176.105 174.700 -0.057 0.000 1.037 69 T CA 1.693 63.755 62.100 -0.064 0.000 1.144 69 T CB -0.223 68.608 68.868 -0.062 0.000 0.864 69 T HN 0.311 nan 8.240 nan 0.000 0.444 70 D N 0.585 120.945 120.400 -0.067 0.000 2.144 70 D HA 0.054 4.693 4.640 -0.002 0.000 0.200 70 D C 2.035 178.303 176.300 -0.054 0.000 0.978 70 D CA 0.520 54.481 54.000 -0.064 0.000 0.833 70 D CB -0.303 40.448 40.800 -0.082 0.000 0.961 70 D HN 0.372 nan 8.370 nan 0.000 0.470 71 I N 0.569 121.106 120.570 -0.056 0.000 2.179 71 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 71 I C 2.400 178.505 176.117 -0.020 0.000 1.088 71 I CA 1.042 62.320 61.300 -0.036 0.000 1.357 71 I CB -0.141 37.840 38.000 -0.033 0.000 1.051 71 I HN -0.068 nan 8.210 nan 0.000 0.409 72 R N 0.542 121.026 120.500 -0.027 0.000 2.081 72 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 72 R C 2.468 178.762 176.300 -0.011 0.000 1.131 72 R CA 1.246 57.336 56.100 -0.017 0.000 0.960 72 R CB -0.358 29.927 30.300 -0.024 0.000 0.856 72 R HN 0.357 nan 8.270 nan 0.000 0.436 73 R N 0.418 120.907 120.500 -0.018 0.000 2.091 73 R HA -0.102 4.237 4.340 -0.002 0.000 0.238 73 R C 2.304 178.603 176.300 -0.002 0.000 1.136 73 R CA 1.444 57.536 56.100 -0.013 0.000 0.959 73 R CB -0.345 29.942 30.300 -0.022 0.000 0.856 73 R HN 0.238 nan 8.270 nan 0.000 0.437 74 I N 0.130 120.698 120.570 -0.003 0.000 2.193 74 I HA -0.223 3.946 4.170 -0.002 0.000 0.240 74 I C 2.480 178.611 176.117 0.025 0.000 1.084 74 I CA 1.646 62.953 61.300 0.011 0.000 1.365 74 I CB -0.462 37.542 38.000 0.006 0.000 1.064 74 I HN 0.314 nan 8.210 nan 0.000 0.410 75 T N -2.888 111.681 114.554 0.024 0.000 3.035 75 T HA -0.084 4.265 4.350 -0.002 0.000 0.268 75 T C 1.370 176.086 174.700 0.027 0.000 1.109 75 T CA 0.831 62.952 62.100 0.035 0.000 1.119 75 T CB -0.319 68.576 68.868 0.044 0.000 0.900 75 T HN 0.148 nan 8.240 nan 0.000 0.503 76 D N 0.668 121.080 120.400 0.020 0.000 2.178 76 D HA 0.011 4.650 4.640 -0.002 0.000 0.202 76 D C 1.948 178.263 176.300 0.025 0.000 0.974 76 D CA 0.556 54.567 54.000 0.018 0.000 0.841 76 D CB 0.008 40.816 40.800 0.013 0.000 0.953 76 D HN 0.377 nan 8.370 nan 0.000 0.478 77 V N -0.950 118.981 119.914 0.029 0.000 3.570 77 V HA 0.190 4.309 4.120 -0.002 0.000 0.257 77 V C 0.037 176.157 176.094 0.043 0.000 1.272 77 V CA 0.028 62.352 62.300 0.039 0.000 1.079 77 V CB 0.954 32.802 31.823 0.041 0.000 0.829 77 V HN 0.191 nan 8.190 nan 0.000 0.454 78 C N 1.254 120.580 119.300 0.043 0.000 2.303 78 C HA 0.563 5.022 4.460 -0.002 0.000 0.326 78 C C 1.945 176.960 174.990 0.042 0.000 1.285 78 C CA 0.144 59.192 59.018 0.050 0.000 1.675 78 C CB 0.789 28.567 27.740 0.064 0.000 2.289 78 C HN 0.615 nan 8.230 nan 0.000 0.512 79 S N 5.209 120.927 115.700 0.030 0.000 2.603 79 S HA 0.143 4.612 4.470 -0.002 0.000 0.220 79 S C 0.411 175.041 174.600 0.049 0.000 0.967 79 S CA 0.019 58.219 58.200 0.001 0.000 0.920 79 S CB -0.450 62.726 63.200 -0.040 0.000 0.773 79 S HN 0.757 nan 8.310 nan 0.000 0.529 80 L N 2.981 124.256 121.223 0.087 0.000 2.439 80 L HA 0.329 4.668 4.340 -0.002 0.000 0.269 80 L C -2.032 174.936 176.870 0.164 0.000 1.179 80 L CA -2.047 52.871 54.840 0.129 0.000 0.828 80 L CB 0.097 42.237 42.059 0.135 0.000 1.106 80 L HN 0.083 nan 8.230 nan 0.000 0.467 81 P HA 0.075 nan 4.420 nan 0.000 0.271 81 P C -0.924 176.508 177.300 0.221 0.000 1.220 81 P CA -0.346 62.906 63.100 0.253 0.000 0.768 81 P CB 1.263 33.177 31.700 0.357 0.000 0.848 82 L N 5.412 126.714 121.223 0.132 0.000 2.280 82 L HA 0.377 4.716 4.340 -0.002 0.000 0.287 82 L C -0.656 176.201 176.870 -0.023 0.000 1.023 82 L CA -0.966 53.922 54.840 0.080 0.000 0.819 82 L CB 0.921 43.017 42.059 0.062 0.000 1.212 82 L HN 0.202 nan 8.230 nan 0.000 0.420 83 L N 6.512 127.717 121.223 -0.030 0.000 2.305 83 L HA 0.601 4.940 4.340 -0.002 0.000 0.281 83 L C -0.881 176.000 176.870 0.018 0.000 1.085 83 L CA 0.190 54.955 54.840 -0.125 0.000 0.813 83 L CB 1.330 43.342 42.059 -0.078 0.000 1.157 83 L HN 0.428 nan 8.230 nan 0.000 0.436 84 V N 4.085 123.960 119.914 -0.065 0.000 2.555 84 V HA 0.328 4.447 4.120 -0.002 0.000 0.302 84 V C -0.595 175.352 176.094 -0.245 0.000 1.038 84 V CA -0.848 61.369 62.300 -0.137 0.000 0.887 84 V CB 1.677 33.461 31.823 -0.066 0.000 0.991 84 V HN 0.757 nan 8.190 nan 0.000 0.434 85 D N 3.578 123.756 120.400 -0.371 0.000 2.338 85 D HA 0.362 5.001 4.640 -0.002 0.000 0.255 85 D C 0.478 176.641 176.300 -0.228 0.000 1.237 85 D CA -0.023 53.649 54.000 -0.546 0.000 0.883 85 D CB 1.748 42.419 40.800 -0.216 0.000 1.087 85 D HN 0.675 nan 8.370 nan 0.000 0.485 86 A N 4.206 126.902 122.820 -0.207 0.000 2.545 86 A HA 0.172 4.491 4.320 -0.002 0.000 0.277 86 A C 1.008 178.474 177.584 -0.197 0.000 1.301 86 A CA -0.245 51.811 52.037 0.031 0.000 0.935 86 A CB 0.005 19.062 19.000 0.094 0.000 1.093 86 A HN 0.672 nan 8.150 nan 0.000 0.519 87 D N 0.142 120.427 120.400 -0.192 0.000 3.910 87 D HA -0.303 4.336 4.640 -0.002 0.000 0.153 87 D C 1.085 177.240 176.300 -0.242 0.000 0.802 87 D CA 2.461 56.316 54.000 -0.241 0.000 1.009 87 D CB -0.946 39.604 40.800 -0.416 0.000 0.453 87 D HN 0.796 nan 8.370 nan 0.000 0.422 88 I N -2.379 117.983 120.570 -0.348 0.000 3.904 88 I HA 0.491 4.660 4.170 -0.002 0.000 0.333 88 I C 1.256 177.245 176.117 -0.214 0.000 1.361 88 I CA 0.652 61.814 61.300 -0.231 0.000 1.116 88 I CB 0.465 38.354 38.000 -0.185 0.000 1.028 88 I HN 0.586 nan 8.210 nan 0.000 0.398 89 G N 1.029 109.662 108.800 -0.278 0.000 2.179 89 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.220 89 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.220 89 G C 0.216 175.144 174.900 0.047 0.000 0.990 89 G CA -0.204 44.851 45.100 -0.076 0.000 0.646 89 G HN 0.347 nan 8.290 nan 0.000 0.517 90 F N -1.020 118.923 119.950 -0.012 0.000 2.983 90 F HA 0.137 4.664 4.527 -0.001 0.000 0.288 90 F C 1.169 176.968 175.800 -0.001 0.000 0.980 90 F CA 1.735 59.730 58.000 -0.008 0.000 0.965 90 F CB -1.295 37.700 39.000 -0.010 0.000 0.967 90 F HN 1.664 nan 8.300 nan 0.000 0.800 91 G N -0.886 107.960 108.800 0.076 0.000 2.340 91 G HA2 0.454 4.413 3.960 -0.002 0.000 0.300 91 G HA3 0.454 4.413 3.960 -0.002 0.000 0.300 91 G C 0.062 174.970 174.900 0.014 0.000 1.488 91 G CA -0.298 44.841 45.100 0.065 0.000 0.878 91 G HN 0.683 nan 8.290 nan 0.000 0.618 92 S N -1.531 114.176 115.700 0.011 0.000 2.556 92 S HA 0.475 4.944 4.470 -0.002 0.000 0.216 92 S C 1.112 175.690 174.600 -0.038 0.000 0.970 92 S CA 0.944 59.135 58.200 -0.015 0.000 0.912 92 S CB -0.010 63.186 63.200 -0.008 0.000 0.790 92 S HN 1.917 nan 8.310 nan 0.000 0.504 93 S N -0.150 115.527 115.700 -0.038 0.000 2.671 93 S HA 0.828 5.297 4.470 -0.002 0.000 0.299 93 S C 0.970 175.477 174.600 -0.155 0.000 1.116 93 S CA -0.347 57.778 58.200 -0.125 0.000 0.912 93 S CB 1.286 64.396 63.200 -0.150 0.000 1.130 93 S HN 0.288 nan 8.310 nan 0.000 0.501 94 A N 0.351 122.987 122.820 -0.307 0.000 2.070 94 A HA 0.126 4.445 4.320 -0.002 0.000 0.220 94 A C 1.463 178.976 177.584 -0.117 0.000 1.159 94 A CA 1.101 52.996 52.037 -0.236 0.000 0.656 94 A CB -1.095 17.729 19.000 -0.294 0.000 0.800 94 A HN 0.742 nan 8.150 nan 0.000 0.453 95 F N 0.815 120.769 119.950 0.007 0.000 2.186 95 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 95 F C 2.257 178.064 175.800 0.012 0.000 1.090 95 F CA 0.820 58.824 58.000 0.007 0.000 1.307 95 F CB -0.825 38.178 39.000 0.005 0.000 1.019 95 F HN 0.249 nan 8.300 nan 0.000 0.489 96 N N 0.485 119.294 118.700 0.182 0.000 2.106 96 N HA -0.118 4.621 4.740 -0.002 0.000 0.188 96 N C 2.178 177.753 175.510 0.107 0.000 1.029 96 N CA 1.381 54.509 53.050 0.130 0.000 0.848 96 N CB -0.689 37.863 38.487 0.107 0.000 1.007 96 N HN 0.130 nan 8.380 nan 0.000 0.423 97 V N 2.106 122.062 119.914 0.071 0.000 2.287 97 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 97 V C 2.566 178.701 176.094 0.068 0.000 1.053 97 V CA 1.942 64.278 62.300 0.060 0.000 1.027 97 V CB -1.002 30.830 31.823 0.016 0.000 0.646 97 V HN 0.293 nan 8.190 nan 0.000 0.447 98 A N -0.252 122.612 122.820 0.073 0.000 1.902 98 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 98 A C 2.417 180.029 177.584 0.047 0.000 1.181 98 A CA 2.125 54.202 52.037 0.066 0.000 0.623 98 A CB -0.589 18.469 19.000 0.096 0.000 0.818 98 A HN 0.480 nan 8.150 nan 0.000 0.443 99 R N -0.979 119.558 120.500 0.062 0.000 2.081 99 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 99 R C 2.230 178.536 176.300 0.010 0.000 1.131 99 R CA 1.961 58.077 56.100 0.028 0.000 0.960 99 R CB -0.563 29.759 30.300 0.036 0.000 0.856 99 R HN 0.515 nan 8.270 nan 0.000 0.436 100 T N 0.337 114.919 114.554 0.046 0.000 2.684 100 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 100 T C 1.813 176.525 174.700 0.020 0.000 1.036 100 T CA 1.620 63.755 62.100 0.058 0.000 1.148 100 T CB -0.203 68.769 68.868 0.173 0.000 0.863 100 T HN 0.036 nan 8.240 nan 0.000 0.436 101 V N 1.468 121.395 119.914 0.021 0.000 2.261 101 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 101 V C 2.455 178.434 176.094 -0.191 0.000 1.047 101 V CA 1.691 63.968 62.300 -0.039 0.000 1.015 101 V CB -0.477 31.353 31.823 0.011 0.000 0.642 101 V HN 0.488 nan 8.190 nan 0.000 0.446 102 K N -0.185 120.138 120.400 -0.128 0.000 2.097 102 K HA -0.120 4.199 4.320 -0.002 0.000 0.206 102 K C 2.420 178.929 176.600 -0.153 0.000 1.049 102 K CA 1.613 57.809 56.287 -0.152 0.000 0.933 102 K CB -0.303 32.146 32.500 -0.085 0.000 0.717 102 K HN 0.347 nan 8.250 nan 0.000 0.442 103 S N 1.079 116.712 115.700 -0.111 0.000 2.368 103 S HA -0.053 4.416 4.470 -0.002 0.000 0.224 103 S C 1.922 176.453 174.600 -0.114 0.000 1.029 103 S CA 1.172 59.312 58.200 -0.100 0.000 0.988 103 S CB -0.057 63.092 63.200 -0.085 0.000 0.838 103 S HN 0.244 nan 8.310 nan 0.000 0.462 104 M N 0.471 119.997 119.600 -0.123 0.000 2.175 104 M HA -0.005 4.474 4.480 -0.002 0.000 0.264 104 M C 1.944 178.148 176.300 -0.160 0.000 1.063 104 M CA 1.205 56.451 55.300 -0.090 0.000 1.119 104 M CB -0.567 32.038 32.600 0.009 0.000 1.377 104 M HN 0.270 nan 8.290 nan 0.000 0.415 105 I N 0.383 120.715 120.570 -0.397 0.000 2.142 105 I HA -0.329 3.840 4.170 -0.002 0.000 0.240 105 I C 2.588 178.594 176.117 -0.185 0.000 1.078 105 I CA 1.460 62.477 61.300 -0.472 0.000 1.343 105 I CB -0.452 37.168 38.000 -0.632 0.000 1.046 105 I HN 0.304 nan 8.210 nan 0.000 0.405 106 K N 1.276 121.584 120.400 -0.153 0.000 2.147 106 K HA -0.163 4.156 4.320 -0.002 0.000 0.205 106 K C 2.012 178.581 176.600 -0.052 0.000 1.049 106 K CA 1.392 57.628 56.287 -0.085 0.000 0.936 106 K CB -0.061 32.392 32.500 -0.078 0.000 0.722 106 K HN 0.317 nan 8.250 nan 0.000 0.446 107 A N -0.128 122.659 122.820 -0.055 0.000 2.119 107 A HA 0.112 4.431 4.320 -0.002 0.000 0.217 107 A C 1.463 179.045 177.584 -0.003 0.000 1.153 107 A CA 1.228 53.246 52.037 -0.032 0.000 0.692 107 A CB -0.288 18.687 19.000 -0.041 0.000 0.799 107 A HN 0.584 nan 8.150 nan 0.000 0.458 108 G N -2.786 106.022 108.800 0.013 0.000 2.205 108 G HA2 0.220 4.179 3.960 -0.002 0.000 0.180 108 G HA3 0.220 4.179 3.960 -0.002 0.000 0.180 108 G C 0.386 175.348 174.900 0.104 0.000 1.004 108 G CA 0.091 45.225 45.100 0.057 0.000 0.670 108 G HN 1.397 nan 8.290 nan 0.000 0.496 109 A N 0.224 123.119 122.820 0.125 0.000 2.406 109 A HA 0.803 5.122 4.320 -0.002 0.000 0.243 109 A C 1.576 179.362 177.584 0.337 0.000 1.082 109 A CA 1.054 53.216 52.037 0.208 0.000 0.786 109 A CB 0.738 19.890 19.000 0.253 0.000 1.029 109 A HN 1.653 nan 8.150 nan 0.000 0.495 110 A N 0.775 123.687 122.820 0.154 0.000 2.063 110 A HA 0.558 4.877 4.320 -0.002 0.000 0.211 110 A C 1.057 178.367 177.584 -0.457 0.000 1.177 110 A CA 1.229 53.280 52.037 0.023 0.000 0.759 110 A CB -0.204 18.791 19.000 -0.007 0.000 0.857 110 A HN 2.162 nan 8.150 nan 0.000 0.468 111 G N -1.371 107.020 108.800 -0.682 0.000 2.451 111 G HA2 0.572 4.531 3.960 -0.002 0.000 0.292 111 G HA3 0.572 4.531 3.960 -0.002 0.000 0.292 111 G C -1.613 172.929 174.900 -0.596 0.000 1.427 111 G CA -0.022 44.332 45.100 -1.244 0.000 0.792 111 G HN 1.064 nan 8.290 nan 0.000 0.498 112 L N -2.089 118.870 121.223 -0.439 0.000 2.479 112 L HA 0.959 5.298 4.340 -0.002 0.000 0.255 112 L C -0.832 176.028 176.870 -0.017 0.000 1.026 112 L CA -1.435 53.333 54.840 -0.120 0.000 0.842 112 L CB 1.673 43.772 42.059 0.066 0.000 1.444 112 L HN 0.997 nan 8.230 nan 0.000 0.409 113 H N 0.064 119.170 119.070 0.059 0.000 2.572 113 H HA 0.876 5.432 4.556 0.001 0.000 0.359 113 H C -0.845 174.507 175.328 0.041 0.000 1.134 113 H CA -1.140 54.952 56.048 0.075 0.000 1.187 113 H CB 1.448 31.326 29.762 0.193 0.000 1.597 113 H HN 0.917 nan 8.280 nan 0.000 0.524 114 I N 0.137 120.809 120.570 0.170 0.000 2.509 114 I HA 0.518 4.686 4.170 -0.002 0.000 0.293 114 I C -0.383 175.730 176.117 -0.007 0.000 1.020 114 I CA -1.134 60.195 61.300 0.049 0.000 1.088 114 I CB 2.287 40.276 38.000 -0.018 0.000 1.267 114 I HN 0.833 nan 8.210 nan 0.000 0.430 115 E N 3.575 123.742 120.200 -0.055 0.000 2.243 115 E HA 0.295 4.644 4.350 -0.002 0.000 0.260 115 E C -0.994 175.523 176.600 -0.139 0.000 0.985 115 E CA -0.686 55.641 56.400 -0.121 0.000 0.858 115 E CB 1.682 31.298 29.700 -0.140 0.000 1.210 115 E HN 0.732 nan 8.360 nan 0.000 0.411 116 D N 0.377 120.704 120.400 -0.121 0.000 2.395 116 D HA 0.017 4.656 4.640 -0.002 0.000 0.226 116 D C -0.059 176.207 176.300 -0.057 0.000 1.146 116 D CA -0.157 53.787 54.000 -0.093 0.000 0.830 116 D CB 0.007 40.800 40.800 -0.011 0.000 0.958 116 D HN 0.305 nan 8.370 nan 0.000 0.501 117 Q N 0.055 119.811 119.800 -0.073 0.000 2.318 117 Q HA 0.370 4.709 4.340 -0.002 0.000 0.222 117 Q C 0.179 176.144 176.000 -0.058 0.000 1.003 117 Q CA -0.804 54.964 55.803 -0.058 0.000 0.936 117 Q CB 1.795 30.494 28.738 -0.064 0.000 1.204 117 Q HN 0.011 nan 8.270 nan 0.000 0.524 118 V N 0.652 120.539 119.914 -0.044 0.000 3.264 118 V HA 0.033 4.152 4.120 -0.002 0.000 0.304 118 V C 1.605 177.669 176.094 -0.050 0.000 1.086 118 V CA 0.786 63.062 62.300 -0.041 0.000 1.090 118 V CB 0.657 32.464 31.823 -0.027 0.000 1.112 118 V HN 1.103 nan 8.190 nan 0.000 0.472 119 G N 1.508 110.280 108.800 -0.046 0.000 2.802 119 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.222 119 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.222 119 G C 0.884 175.754 174.900 -0.049 0.000 1.248 119 G CA 0.952 46.022 45.100 -0.049 0.000 0.787 119 G HN 1.218 nan 8.290 nan 0.000 0.643 120 A N 1.056 123.858 122.820 -0.031 0.000 2.981 120 A HA 0.535 4.854 4.320 -0.002 0.000 0.280 120 A C 0.728 178.297 177.584 -0.025 0.000 1.743 120 A CA 0.126 52.150 52.037 -0.022 0.000 1.430 120 A CB -0.429 18.566 19.000 -0.009 0.000 1.085 120 A HN 0.601 nan 8.150 nan 0.000 0.597 121 K N 0.926 121.302 120.400 -0.040 0.000 2.187 121 K HA 0.431 4.750 4.320 -0.002 0.000 0.247 121 K C 0.143 176.734 176.600 -0.015 0.000 1.019 121 K CA 0.016 56.281 56.287 -0.038 0.000 0.893 121 K CB 0.561 33.025 32.500 -0.061 0.000 1.025 121 K HN 0.524 nan 8.250 nan 0.000 0.500 122 R N -0.430 120.065 120.500 -0.008 0.000 2.836 122 R HA 0.320 4.659 4.340 -0.002 0.000 0.269 122 R C -0.949 175.367 176.300 0.027 0.000 1.010 122 R CA -0.800 55.308 56.100 0.014 0.000 0.930 122 R CB 1.880 32.188 30.300 0.013 0.000 1.218 122 R HN 0.905 nan 8.270 nan 0.000 0.473 123 S N 0.028 115.763 115.700 0.058 0.000 2.558 123 S HA 0.018 4.487 4.470 -0.002 0.000 0.291 123 S C 1.241 175.889 174.600 0.080 0.000 1.306 123 S CA 0.488 58.747 58.200 0.098 0.000 1.056 123 S CB 0.828 64.109 63.200 0.135 0.000 0.836 123 S HN 0.746 nan 8.310 nan 0.000 0.504 124 G N 2.381 111.234 108.800 0.087 0.000 2.559 124 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.216 124 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.216 124 G C 1.023 175.852 174.900 -0.118 0.000 1.126 124 G CA 0.252 45.334 45.100 -0.030 0.000 0.778 124 G HN 0.937 nan 8.290 nan 0.000 0.543 125 H N -0.173 118.923 119.070 0.043 0.000 2.505 125 H HA 0.251 4.805 4.556 -0.003 0.000 0.289 125 H C 0.360 175.718 175.328 0.050 0.000 1.052 125 H CA -0.185 55.895 56.048 0.053 0.000 1.156 125 H CB 0.703 30.510 29.762 0.075 0.000 1.507 125 H HN 0.082 nan 8.280 nan 0.000 0.548 126 R N 1.610 122.170 120.500 0.100 0.000 2.732 126 R HA 0.337 4.676 4.340 -0.002 0.000 0.278 126 R C -2.245 174.074 176.300 0.033 0.000 0.976 126 R CA -1.999 54.144 56.100 0.072 0.000 0.963 126 R CB 1.089 31.430 30.300 0.067 0.000 1.150 126 R HN 0.158 nan 8.270 nan 0.000 0.478 127 P HA 0.146 nan 4.420 nan 0.000 0.276 127 P C -0.694 176.611 177.300 0.010 0.000 1.261 127 P CA -0.316 62.793 63.100 0.015 0.000 0.800 127 P CB 0.499 32.210 31.700 0.019 0.000 1.066 128 N N -1.766 116.936 118.700 0.004 0.000 2.740 128 N HA -0.147 4.592 4.740 -0.002 0.000 0.248 128 N C -0.129 175.380 175.510 -0.002 0.000 1.062 128 N CA 1.006 54.057 53.050 0.002 0.000 0.704 128 N CB -1.516 36.975 38.487 0.005 0.000 0.968 128 N HN 0.629 nan 8.380 nan 0.000 0.547 129 K N -0.731 119.665 120.400 -0.007 0.000 2.118 129 K HA 0.766 5.085 4.320 -0.002 0.000 0.267 129 K C -0.029 176.563 176.600 -0.014 0.000 0.991 129 K CA -0.600 55.679 56.287 -0.013 0.000 0.916 129 K CB 1.780 34.267 32.500 -0.022 0.000 1.041 129 K HN 0.106 nan 8.250 nan 0.000 0.455 130 A N 3.488 126.299 122.820 -0.015 0.000 2.337 130 A HA 0.667 4.986 4.320 -0.002 0.000 0.329 130 A C -0.284 177.290 177.584 -0.016 0.000 1.146 130 A CA -1.150 50.879 52.037 -0.013 0.000 0.800 130 A CB 0.523 19.517 19.000 -0.011 0.000 1.220 130 A HN 0.884 nan 8.150 nan 0.000 0.472 131 I N 0.234 120.799 120.570 -0.009 0.000 2.846 131 I HA 0.803 4.972 4.170 -0.002 0.000 0.307 131 I C 0.077 176.194 176.117 0.000 0.000 1.053 131 I CA -1.215 60.082 61.300 -0.006 0.000 1.050 131 I CB 1.793 39.798 38.000 0.010 0.000 1.239 131 I HN 0.552 nan 8.210 nan 0.000 0.439 132 V N 1.343 121.255 119.914 -0.003 0.000 3.336 132 V HA 0.493 4.612 4.120 -0.002 0.000 0.304 132 V C 0.818 176.926 176.094 0.024 0.000 1.073 132 V CA -0.112 62.188 62.300 -0.001 0.000 1.074 132 V CB 1.082 32.892 31.823 -0.020 0.000 1.161 132 V HN 1.053 nan 8.190 nan 0.000 0.460 133 S N 0.518 116.230 115.700 0.021 0.000 2.589 133 S HA 0.131 4.600 4.470 -0.002 0.000 0.265 133 S C 1.021 175.666 174.600 0.075 0.000 1.342 133 S CA 0.457 58.680 58.200 0.038 0.000 1.005 133 S CB 0.511 63.725 63.200 0.023 0.000 0.909 133 S HN 1.039 nan 8.310 nan 0.000 0.555 134 K N 0.664 121.122 120.400 0.098 0.000 2.097 134 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 134 K C 1.668 178.359 176.600 0.152 0.000 1.049 134 K CA 1.834 58.228 56.287 0.178 0.000 0.933 134 K CB -0.308 32.255 32.500 0.105 0.000 0.717 134 K HN 0.700 nan 8.250 nan 0.000 0.442 135 E N 0.853 121.099 120.200 0.077 0.000 2.077 135 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 135 E C 1.948 178.561 176.600 0.022 0.000 0.989 135 E CA 1.001 57.429 56.400 0.047 0.000 0.800 135 E CB -0.078 29.637 29.700 0.025 0.000 0.746 135 E HN 0.280 nan 8.360 nan 0.000 0.452 136 E N -0.024 120.183 120.200 0.011 0.000 2.058 136 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 136 E C 1.961 178.532 176.600 -0.049 0.000 0.997 136 E CA 1.189 57.578 56.400 -0.020 0.000 0.801 136 E CB -0.125 29.564 29.700 -0.018 0.000 0.746 136 E HN 0.197 nan 8.360 nan 0.000 0.450 137 M N 0.105 119.672 119.600 -0.056 0.000 2.175 137 M HA -0.102 4.377 4.480 -0.002 0.000 0.264 137 M C 2.081 178.261 176.300 -0.200 0.000 1.063 137 M CA 0.992 56.178 55.300 -0.191 0.000 1.119 137 M CB -0.326 32.065 32.600 -0.348 0.000 1.377 137 M HN -0.088 nan 8.290 nan 0.000 0.415 138 V N 0.813 120.693 119.914 -0.056 0.000 2.332 138 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 138 V C 1.926 178.001 176.094 -0.032 0.000 1.055 138 V CA 2.160 64.458 62.300 -0.004 0.000 1.038 138 V CB -1.030 30.836 31.823 0.072 0.000 0.651 138 V HN 0.437 nan 8.190 nan 0.000 0.450 139 D N -0.292 120.085 120.400 -0.039 0.000 2.144 139 D HA -0.129 4.509 4.640 -0.002 0.000 0.199 139 D C 2.397 178.659 176.300 -0.063 0.000 0.984 139 D CA 1.067 55.039 54.000 -0.047 0.000 0.834 139 D CB -0.250 40.517 40.800 -0.055 0.000 0.955 139 D HN 0.408 nan 8.370 nan 0.000 0.465 140 R N 0.222 120.672 120.500 -0.084 0.000 2.081 140 R HA -0.038 4.301 4.340 -0.002 0.000 0.235 140 R C 2.548 178.806 176.300 -0.070 0.000 1.131 140 R CA 0.745 56.793 56.100 -0.086 0.000 0.960 140 R CB -0.248 29.982 30.300 -0.116 0.000 0.856 140 R HN 0.241 nan 8.270 nan 0.000 0.436 141 I N 0.262 120.779 120.570 -0.088 0.000 2.202 141 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 141 I C 2.462 178.572 176.117 -0.012 0.000 1.091 141 I CA 1.311 62.578 61.300 -0.055 0.000 1.368 141 I CB -0.232 37.725 38.000 -0.071 0.000 1.058 141 I HN 0.122 nan 8.210 nan 0.000 0.410 142 R N 0.708 121.201 120.500 -0.011 0.000 2.081 142 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 142 R C 2.462 178.766 176.300 0.005 0.000 1.131 142 R CA 1.508 57.610 56.100 0.005 0.000 0.960 142 R CB -0.459 29.842 30.300 0.002 0.000 0.856 142 R HN 0.374 nan 8.270 nan 0.000 0.436 143 A N 1.139 123.953 122.820 -0.010 0.000 1.902 143 A HA -0.123 4.195 4.320 -0.002 0.000 0.217 143 A C 2.358 179.954 177.584 0.020 0.000 1.181 143 A CA 1.705 53.740 52.037 -0.004 0.000 0.623 143 A CB -0.665 18.316 19.000 -0.031 0.000 0.818 143 A HN 0.406 nan 8.150 nan 0.000 0.443 144 A N -0.544 122.290 122.820 0.023 0.000 1.877 144 A HA -0.012 4.307 4.320 -0.002 0.000 0.216 144 A C 2.237 179.863 177.584 0.070 0.000 1.186 144 A CA 1.843 53.911 52.037 0.052 0.000 0.620 144 A CB -1.035 17.997 19.000 0.054 0.000 0.822 144 A HN 0.413 nan 8.150 nan 0.000 0.443 145 V N 0.564 120.514 119.914 0.059 0.000 2.343 145 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 145 V C 2.311 178.441 176.094 0.060 0.000 1.051 145 V CA 2.513 64.854 62.300 0.068 0.000 1.036 145 V CB -0.869 30.986 31.823 0.054 0.000 0.654 145 V HN 0.720 nan 8.190 nan 0.000 0.451 146 D N 0.114 120.541 120.400 0.045 0.000 2.219 146 D HA -0.089 4.550 4.640 -0.002 0.000 0.205 146 D C 1.913 178.236 176.300 0.038 0.000 0.970 146 D CA 1.138 55.162 54.000 0.039 0.000 0.851 146 D CB -0.066 40.754 40.800 0.034 0.000 0.943 146 D HN 0.415 nan 8.370 nan 0.000 0.488 147 A N -0.186 122.658 122.820 0.040 0.000 2.208 147 A HA 0.045 4.364 4.320 -0.002 0.000 0.209 147 A C 0.898 178.486 177.584 0.006 0.000 1.161 147 A CA -0.013 52.039 52.037 0.026 0.000 0.782 147 A CB -0.211 18.806 19.000 0.028 0.000 0.816 147 A HN 0.072 nan 8.150 nan 0.000 0.477 148 K N 1.083 121.502 120.400 0.033 0.000 2.453 148 K HA 0.083 4.402 4.320 -0.002 0.000 0.280 148 K C 1.138 177.737 176.600 -0.003 0.000 1.045 148 K CA 0.734 57.038 56.287 0.029 0.000 1.059 148 K CB 0.447 33.012 32.500 0.107 0.000 0.901 148 K HN 0.484 nan 8.250 nan 0.000 0.475 149 T N -1.580 112.942 114.554 -0.054 0.000 3.044 149 T HA -0.023 4.326 4.350 -0.002 0.000 0.250 149 T C 0.271 174.959 174.700 -0.020 0.000 1.081 149 T CA -0.009 62.066 62.100 -0.042 0.000 1.040 149 T CB 0.226 69.052 68.868 -0.070 0.000 0.962 149 T HN 0.400 nan 8.240 nan 0.000 0.506 150 D N 2.122 122.519 120.400 -0.005 0.000 2.471 150 D HA 0.315 4.954 4.640 -0.002 0.000 0.245 150 D C -1.789 174.567 176.300 0.093 0.000 1.116 150 D CA -2.582 51.442 54.000 0.040 0.000 0.853 150 D CB 2.411 43.242 40.800 0.052 0.000 1.123 150 D HN -0.085 nan 8.370 nan 0.000 0.540 151 P HA -0.106 nan 4.420 nan 0.000 0.219 151 P C 0.411 177.768 177.300 0.096 0.000 1.146 151 P CA 0.823 63.970 63.100 0.078 0.000 0.808 151 P CB 0.609 32.340 31.700 0.051 0.000 0.779 152 D N -1.378 119.081 120.400 0.098 0.000 2.349 152 D HA 0.013 4.651 4.640 -0.002 0.000 0.215 152 D C 0.618 176.994 176.300 0.127 0.000 1.016 152 D CA -0.090 53.965 54.000 0.092 0.000 0.870 152 D CB -0.352 40.484 40.800 0.061 0.000 0.917 152 D HN 0.149 nan 8.370 nan 0.000 0.524 153 F N 1.775 121.731 119.950 0.009 0.000 2.553 153 F HA 0.034 4.561 4.527 0.001 0.000 0.356 153 F C 0.102 175.904 175.800 0.004 0.000 1.142 153 F CA -0.283 57.716 58.000 -0.002 0.000 1.322 153 F CB 0.680 39.676 39.000 -0.007 0.000 1.126 153 F HN -0.376 nan 8.300 nan 0.000 0.599 154 V N 7.197 126.706 119.914 -0.675 0.000 2.394 154 V HA 0.282 4.401 4.120 -0.002 0.000 0.282 154 V C -0.043 175.793 176.094 -0.431 0.000 1.031 154 V CA -0.819 61.233 62.300 -0.412 0.000 0.881 154 V CB 1.320 32.951 31.823 -0.321 0.000 0.982 154 V HN 0.422 nan 8.190 nan 0.000 0.451 155 I N 5.779 126.270 120.570 -0.131 0.000 2.328 155 I HA 0.416 4.584 4.170 -0.002 0.000 0.287 155 I C -0.087 176.027 176.117 -0.005 0.000 1.012 155 I CA -0.099 61.179 61.300 -0.035 0.000 1.195 155 I CB 1.240 39.272 38.000 0.053 0.000 1.350 155 I HN 0.645 nan 8.210 nan 0.000 0.464 156 M N 5.859 125.467 119.600 0.014 0.000 2.336 156 M HA 0.700 5.179 4.480 -0.002 0.000 0.342 156 M C -0.711 175.653 176.300 0.106 0.000 1.128 156 M CA -0.490 54.855 55.300 0.074 0.000 1.016 156 M CB 1.859 34.522 32.600 0.105 0.000 1.665 156 M HN 0.625 nan 8.290 nan 0.000 0.445 157 A N 5.145 128.025 122.820 0.099 0.000 2.292 157 A HA 0.646 4.965 4.320 -0.002 0.000 0.319 157 A C -0.766 176.867 177.584 0.081 0.000 1.206 157 A CA -0.752 51.326 52.037 0.067 0.000 0.835 157 A CB 0.736 19.789 19.000 0.088 0.000 1.164 157 A HN 0.964 nan 8.150 nan 0.000 0.505 158 R N 1.421 121.904 120.500 -0.028 0.000 2.514 158 R HA 0.606 4.945 4.340 -0.002 0.000 0.301 158 R C -1.021 175.200 176.300 -0.131 0.000 0.962 158 R CA -0.089 55.886 56.100 -0.207 0.000 0.882 158 R CB 1.557 31.483 30.300 -0.623 0.000 1.143 158 R HN 0.630 nan 8.270 nan 0.000 0.452 159 T N 1.575 116.063 114.554 -0.109 0.000 2.792 159 T HA 0.241 4.590 4.350 -0.002 0.000 0.280 159 T C -0.384 174.250 174.700 -0.109 0.000 0.990 159 T CA -0.662 61.443 62.100 0.008 0.000 0.960 159 T CB 1.162 70.110 68.868 0.133 0.000 0.939 159 T HN 0.673 nan 8.240 nan 0.000 0.439 160 D N 3.698 124.049 120.400 -0.082 0.000 2.388 160 D HA 0.223 4.862 4.640 -0.002 0.000 0.221 160 D C 1.586 177.859 176.300 -0.044 0.000 1.133 160 D CA -0.002 53.937 54.000 -0.101 0.000 0.831 160 D CB 0.694 41.430 40.800 -0.106 0.000 0.962 160 D HN 0.671 nan 8.370 nan 0.000 0.502 161 A N 0.667 123.485 122.820 -0.003 0.000 2.066 161 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 161 A C 2.056 179.651 177.584 0.017 0.000 1.157 161 A CA 0.416 52.463 52.037 0.017 0.000 0.670 161 A CB -0.193 18.830 19.000 0.038 0.000 0.804 161 A HN 0.248 nan 8.150 nan 0.000 0.453 162 L N 0.159 121.398 121.223 0.026 0.000 1.990 162 L HA -0.186 4.152 4.340 -0.002 0.000 0.213 162 L C 2.515 179.387 176.870 0.003 0.000 1.072 162 L CA 2.600 57.460 54.840 0.034 0.000 0.755 162 L CB -0.809 41.273 42.059 0.039 0.000 0.889 162 L HN 0.312 nan 8.230 nan 0.000 0.432 163 A N -1.954 120.854 122.820 -0.019 0.000 2.119 163 A HA 0.019 4.338 4.320 -0.002 0.000 0.217 163 A C 2.067 179.643 177.584 -0.014 0.000 1.153 163 A CA 1.474 53.498 52.037 -0.021 0.000 0.692 163 A CB -0.538 18.439 19.000 -0.038 0.000 0.799 163 A HN 0.369 nan 8.150 nan 0.000 0.458 164 V N -0.868 119.040 119.914 -0.011 0.000 2.795 164 V HA -0.002 4.117 4.120 -0.002 0.000 0.243 164 V C 1.693 177.785 176.094 -0.004 0.000 1.069 164 V CA 1.500 63.796 62.300 -0.007 0.000 1.089 164 V CB -0.252 31.566 31.823 -0.007 0.000 0.756 164 V HN 0.605 nan 8.190 nan 0.000 0.471 165 E N -0.260 119.939 120.200 -0.002 0.000 2.562 165 E HA 0.459 4.808 4.350 -0.002 0.000 0.214 165 E C 0.817 177.413 176.600 -0.007 0.000 0.979 165 E CA 0.527 56.925 56.400 -0.004 0.000 1.002 165 E CB 1.308 31.007 29.700 -0.003 0.000 1.048 165 E HN 0.526 nan 8.360 nan 0.000 0.488 166 G N 1.551 110.349 108.800 -0.004 0.000 2.661 166 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.685 166 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.685 166 G C 0.090 174.985 174.900 -0.008 0.000 1.298 166 G CA -0.365 44.730 45.100 -0.008 0.000 0.855 166 G HN 0.074 nan 8.290 nan 0.000 0.560 167 L N 0.220 121.429 121.223 -0.024 0.000 2.056 167 L HA 0.013 4.352 4.340 -0.002 0.000 0.207 167 L C 2.316 179.112 176.870 -0.123 0.000 1.078 167 L CA 3.101 57.907 54.840 -0.055 0.000 0.749 167 L CB -1.256 40.757 42.059 -0.077 0.000 0.901 167 L HN 0.719 nan 8.230 nan 0.000 0.433 168 D N 0.464 120.801 120.400 -0.105 0.000 2.117 168 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 168 D C 2.196 178.435 176.300 -0.102 0.000 0.987 168 D CA 1.526 55.455 54.000 -0.119 0.000 0.829 168 D CB 0.030 40.779 40.800 -0.085 0.000 0.961 168 D HN 0.443 nan 8.370 nan 0.000 0.460 169 A N 1.224 124.005 122.820 -0.066 0.000 1.902 169 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 169 A C 2.348 179.901 177.584 -0.051 0.000 1.181 169 A CA 2.185 54.191 52.037 -0.052 0.000 0.623 169 A CB -0.671 18.311 19.000 -0.029 0.000 0.818 169 A HN 0.241 nan 8.150 nan 0.000 0.443 170 A N -0.160 122.652 122.820 -0.013 0.000 1.933 170 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 170 A C 2.115 179.745 177.584 0.078 0.000 1.175 170 A CA 1.495 53.579 52.037 0.078 0.000 0.628 170 A CB -0.552 18.593 19.000 0.242 0.000 0.814 170 A HN 0.506 nan 8.150 nan 0.000 0.444 171 I N -0.880 119.619 120.570 -0.117 0.000 2.252 171 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 171 I C 2.565 178.606 176.117 -0.128 0.000 1.102 171 I CA 1.638 62.805 61.300 -0.222 0.000 1.385 171 I CB -0.334 37.411 38.000 -0.425 0.000 1.064 171 I HN 0.521 nan 8.210 nan 0.000 0.414 172 E N 1.278 121.400 120.200 -0.130 0.000 2.085 172 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 172 E C 2.363 178.853 176.600 -0.183 0.000 0.994 172 E CA 1.266 57.594 56.400 -0.121 0.000 0.801 172 E CB 0.090 29.734 29.700 -0.094 0.000 0.743 172 E HN 0.348 nan 8.360 nan 0.000 0.453 173 R N -0.046 120.298 120.500 -0.259 0.000 2.073 173 R HA -0.122 4.217 4.340 -0.002 0.000 0.234 173 R C 2.464 178.191 176.300 -0.956 0.000 1.134 173 R CA 1.282 57.028 56.100 -0.589 0.000 0.952 173 R CB -0.384 29.589 30.300 -0.545 0.000 0.850 173 R HN 0.184 nan 8.270 nan 0.000 0.433 174 A N 1.035 123.550 122.820 -0.508 0.000 1.917 174 A HA -0.266 4.053 4.320 -0.002 0.000 0.219 174 A C 2.035 179.562 177.584 -0.095 0.000 1.182 174 A CA 1.544 53.450 52.037 -0.219 0.000 0.633 174 A CB -0.470 18.631 19.000 0.169 0.000 0.819 174 A HN 0.392 nan 8.150 nan 0.000 0.448 175 Q N -0.970 118.777 119.800 -0.089 0.000 2.119 175 Q HA -0.023 4.316 4.340 -0.002 0.000 0.201 175 Q C 2.414 178.406 176.000 -0.013 0.000 0.972 175 Q CA 1.182 56.969 55.803 -0.026 0.000 0.847 175 Q CB -0.330 28.387 28.738 -0.034 0.000 0.903 175 Q HN 0.697 nan 8.270 nan 0.000 0.433 176 A N 0.225 123.004 122.820 -0.068 0.000 1.930 176 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 176 A C 1.629 179.316 177.584 0.171 0.000 1.175 176 A CA 1.012 53.062 52.037 0.022 0.000 0.627 176 A CB -0.581 18.420 19.000 0.001 0.000 0.815 176 A HN 0.316 nan 8.150 nan 0.000 0.443 177 Y N -0.051 120.270 120.300 0.035 0.000 2.181 177 Y HA -0.122 4.429 4.550 0.001 0.000 0.288 177 Y C 2.652 178.574 175.900 0.037 0.000 1.146 177 Y CA 0.633 58.753 58.100 0.033 0.000 1.164 177 Y CB -1.254 37.227 38.460 0.035 0.000 0.982 177 Y HN 0.104 nan 8.280 nan 0.000 0.515 178 V N 0.244 120.279 119.914 0.201 0.000 2.427 178 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 178 V C 2.314 178.467 176.094 0.098 0.000 1.051 178 V CA 2.002 64.380 62.300 0.130 0.000 1.048 178 V CB -0.577 31.307 31.823 0.102 0.000 0.666 178 V HN 0.377 nan 8.190 nan 0.000 0.456 179 E N 0.713 120.967 120.200 0.089 0.000 2.153 179 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 179 E C 2.015 178.657 176.600 0.070 0.000 0.988 179 E CA 1.248 57.689 56.400 0.067 0.000 0.811 179 E CB -0.178 29.554 29.700 0.054 0.000 0.746 179 E HN 0.579 nan 8.360 nan 0.000 0.466 180 A N -0.260 122.615 122.820 0.092 0.000 2.235 180 A HA 0.201 4.520 4.320 -0.002 0.000 0.208 180 A C 1.705 179.326 177.584 0.061 0.000 1.172 180 A CA 1.081 53.163 52.037 0.075 0.000 0.786 180 A CB -0.214 18.837 19.000 0.086 0.000 0.804 180 A HN 0.516 nan 8.150 nan 0.000 0.479 181 G N -2.365 106.476 108.800 0.068 0.000 2.296 181 G HA2 0.190 4.149 3.960 -0.002 0.000 0.188 181 G HA3 0.190 4.149 3.960 -0.002 0.000 0.188 181 G C 0.468 175.407 174.900 0.064 0.000 1.000 181 G CA -0.031 45.105 45.100 0.059 0.000 0.672 181 G HN 1.497 nan 8.290 nan 0.000 0.483 182 A N 0.543 123.409 122.820 0.078 0.000 2.567 182 A HA 0.503 4.822 4.320 -0.002 0.000 0.240 182 A C 1.070 178.699 177.584 0.075 0.000 1.053 182 A CA 1.439 53.523 52.037 0.079 0.000 0.755 182 A CB 0.116 19.184 19.000 0.114 0.000 0.978 182 A HN 0.527 nan 8.150 nan 0.000 0.507 183 E N 1.309 121.545 120.200 0.061 0.000 2.340 183 E HA 0.123 4.472 4.350 -0.002 0.000 0.194 183 E C 0.064 176.700 176.600 0.060 0.000 0.996 183 E CA 0.645 57.078 56.400 0.056 0.000 0.869 183 E CB 0.152 29.878 29.700 0.043 0.000 0.835 183 E HN 0.811 nan 8.360 nan 0.000 0.493 184 M N 0.488 120.127 119.600 0.065 0.000 2.618 184 M HA 0.407 4.886 4.480 -0.002 0.000 0.281 184 M C -1.606 174.743 176.300 0.083 0.000 1.267 184 M CA -1.017 54.322 55.300 0.066 0.000 0.845 184 M CB 2.610 35.250 32.600 0.067 0.000 1.732 184 M HN -0.098 nan 8.290 nan 0.000 0.461 185 L N 1.411 122.680 121.223 0.076 0.000 2.365 185 L HA 0.659 4.998 4.340 -0.002 0.000 0.273 185 L C -1.785 175.145 176.870 0.099 0.000 1.000 185 L CA -0.264 54.634 54.840 0.096 0.000 0.819 185 L CB 1.805 43.920 42.059 0.094 0.000 1.284 185 L HN 0.599 nan 8.230 nan 0.000 0.418 186 F N 7.293 127.183 119.950 -0.101 0.000 2.451 186 F HA 0.573 5.097 4.527 -0.005 0.000 0.367 186 F C -2.493 173.183 175.800 -0.206 0.000 1.100 186 F CA -3.193 54.708 58.000 -0.165 0.000 1.171 186 F CB 0.640 39.502 39.000 -0.230 0.000 1.405 186 F HN 0.281 nan 8.300 nan 0.000 0.482 187 P HA 0.120 nan 4.420 nan 0.000 0.286 187 P C -0.439 176.855 177.300 -0.011 0.000 1.321 187 P CA 0.019 62.927 63.100 -0.321 0.000 0.790 187 P CB 1.162 32.182 31.700 -1.133 0.000 0.897 188 E N 4.320 124.460 120.200 -0.101 0.000 2.366 188 E HA 0.379 4.727 4.350 -0.002 0.000 0.266 188 E C 0.258 176.812 176.600 -0.076 0.000 1.051 188 E CA -0.270 56.110 56.400 -0.033 0.000 0.884 188 E CB 0.068 29.579 29.700 -0.315 0.000 1.006 188 E HN 0.541 nan 8.360 nan 0.000 0.417 189 A N 4.490 127.273 122.820 -0.062 0.000 2.466 189 A HA -0.170 4.149 4.320 -0.002 0.000 0.295 189 A C 0.020 177.557 177.584 -0.077 0.000 1.465 189 A CA 0.442 52.337 52.037 -0.238 0.000 0.744 189 A CB -1.870 16.756 19.000 -0.624 0.000 1.098 189 A HN 0.431 nan 8.150 nan 0.000 0.402 190 I N 0.935 121.492 120.570 -0.022 0.000 2.575 190 I HA 0.142 4.311 4.170 -0.002 0.000 0.285 190 I C 1.884 178.006 176.117 0.008 0.000 1.085 190 I CA 1.105 62.325 61.300 -0.134 0.000 1.403 190 I CB 1.085 38.708 38.000 -0.627 0.000 1.409 190 I HN 0.725 nan 8.210 nan 0.000 0.557 191 T N 1.725 116.288 114.554 0.016 0.000 3.015 191 T HA 0.252 4.601 4.350 -0.002 0.000 0.250 191 T C 0.463 175.263 174.700 0.167 0.000 1.057 191 T CA -0.060 62.091 62.100 0.085 0.000 1.066 191 T CB 0.295 69.193 68.868 0.049 0.000 0.959 191 T HN 0.589 nan 8.240 nan 0.000 0.488 192 E N 0.295 120.568 120.200 0.121 0.000 2.293 192 E HA 0.451 4.800 4.350 -0.002 0.000 0.270 192 E C 0.286 176.913 176.600 0.046 0.000 0.879 192 E CA -0.614 55.884 56.400 0.163 0.000 0.756 192 E CB 2.604 32.349 29.700 0.075 0.000 1.208 192 E HN -0.065 nan 8.360 nan 0.000 0.428 193 L N 1.585 122.811 121.223 0.006 0.000 2.043 193 L HA -0.265 4.074 4.340 -0.002 0.000 0.212 193 L C 2.250 179.092 176.870 -0.048 0.000 1.075 193 L CA 1.934 56.637 54.840 -0.228 0.000 0.752 193 L CB -0.348 41.519 42.059 -0.320 0.000 0.891 193 L HN 0.788 nan 8.230 nan 0.000 0.432 194 A N -0.384 122.426 122.820 -0.017 0.000 1.986 194 A HA -0.294 4.025 4.320 -0.002 0.000 0.220 194 A C 2.188 179.778 177.584 0.010 0.000 1.171 194 A CA 2.081 54.119 52.037 0.002 0.000 0.640 194 A CB -0.489 18.511 19.000 0.001 0.000 0.811 194 A HN 0.476 nan 8.150 nan 0.000 0.451 195 M N -2.225 117.365 119.600 -0.017 0.000 2.159 195 M HA -0.170 4.309 4.480 -0.002 0.000 0.263 195 M C 2.093 178.474 176.300 0.135 0.000 1.063 195 M CA 1.539 56.840 55.300 0.001 0.000 1.110 195 M CB -0.532 32.046 32.600 -0.037 0.000 1.374 195 M HN 0.521 nan 8.290 nan 0.000 0.411 196 Y N 0.220 120.599 120.300 0.132 0.000 2.181 196 Y HA -0.239 4.297 4.550 -0.023 0.000 0.288 196 Y C 2.657 178.633 175.900 0.128 0.000 1.146 196 Y CA 1.725 59.902 58.100 0.128 0.000 1.164 196 Y CB -0.743 37.703 38.460 -0.023 0.000 0.982 196 Y HN 0.197 nan 8.280 nan 0.000 0.515 197 R N 0.902 121.533 120.500 0.219 0.000 2.083 197 R HA -0.185 4.154 4.340 -0.002 0.000 0.237 197 R C 1.890 178.257 176.300 0.111 0.000 1.137 197 R CA 2.011 58.195 56.100 0.141 0.000 0.951 197 R CB -0.762 29.581 30.300 0.072 0.000 0.851 197 R HN 0.431 nan 8.270 nan 0.000 0.434 198 Q N -0.999 118.837 119.800 0.060 0.000 2.084 198 Q HA -0.142 4.196 4.340 -0.002 0.000 0.202 198 Q C 2.036 178.015 176.000 -0.036 0.000 0.978 198 Q CA 1.798 57.580 55.803 -0.035 0.000 0.844 198 Q CB -0.251 28.405 28.738 -0.137 0.000 0.898 198 Q HN 0.300 nan 8.270 nan 0.000 0.426 199 F N 0.620 120.592 119.950 0.036 0.000 2.102 199 F HA -0.208 4.315 4.527 -0.007 0.000 0.298 199 F C 2.430 178.268 175.800 0.064 0.000 1.105 199 F CA 1.241 59.268 58.000 0.046 0.000 1.239 199 F CB -0.673 38.371 39.000 0.073 0.000 0.991 199 F HN 0.061 nan 8.300 nan 0.000 0.474 200 A N -0.130 122.865 122.820 0.291 0.000 1.883 200 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 200 A C 1.981 179.673 177.584 0.180 0.000 1.186 200 A CA 2.200 54.375 52.037 0.229 0.000 0.624 200 A CB -0.907 18.254 19.000 0.268 0.000 0.822 200 A HN 0.314 nan 8.150 nan 0.000 0.444 201 D N -0.171 120.301 120.400 0.121 0.000 2.144 201 D HA 0.001 4.639 4.640 -0.002 0.000 0.200 201 D C 2.120 178.444 176.300 0.040 0.000 0.978 201 D CA 1.459 55.494 54.000 0.058 0.000 0.833 201 D CB -0.353 40.457 40.800 0.016 0.000 0.961 201 D HN 0.442 nan 8.370 nan 0.000 0.470 202 A N 0.313 123.152 122.820 0.031 0.000 2.016 202 A HA -0.017 4.301 4.320 -0.002 0.000 0.217 202 A C 2.181 179.788 177.584 0.039 0.000 1.162 202 A CA 1.398 53.438 52.037 0.006 0.000 0.662 202 A CB -0.080 18.884 19.000 -0.060 0.000 0.812 202 A HN 0.238 nan 8.150 nan 0.000 0.450 203 V N -4.967 114.998 119.914 0.085 0.000 3.635 203 V HA 0.170 4.289 4.120 -0.002 0.000 0.266 203 V C 0.604 176.748 176.094 0.083 0.000 1.316 203 V CA 0.681 63.034 62.300 0.089 0.000 1.060 203 V CB -0.911 30.988 31.823 0.126 0.000 0.820 203 V HN 0.518 nan 8.190 nan 0.000 0.447 204 Q N 0.670 120.526 119.800 0.093 0.000 2.457 204 Q HA -0.172 4.167 4.340 -0.002 0.000 0.283 204 Q C -0.086 175.962 176.000 0.081 0.000 1.234 204 Q CA 0.819 56.676 55.803 0.091 0.000 0.877 204 Q CB -1.836 26.942 28.738 0.066 0.000 1.250 204 Q HN 1.119 nan 8.270 nan 0.000 0.481 205 V N -5.710 114.251 119.914 0.078 0.000 3.078 205 V HA 0.775 4.894 4.120 -0.002 0.000 0.311 205 V C -2.606 173.507 176.094 0.031 0.000 1.138 205 V CA -2.883 59.451 62.300 0.057 0.000 1.007 205 V CB 1.884 33.745 31.823 0.064 0.000 1.045 205 V HN -0.155 nan 8.190 nan 0.000 0.432 206 P HA 0.205 nan 4.420 nan 0.000 0.262 206 P C -0.720 176.555 177.300 -0.041 0.000 1.182 206 P CA 0.415 63.485 63.100 -0.049 0.000 0.761 206 P CB 0.056 31.736 31.700 -0.034 0.000 0.795 207 I N 4.061 124.576 120.570 -0.092 0.000 2.412 207 I HA 0.366 4.535 4.170 -0.002 0.000 0.296 207 I C 0.283 176.301 176.117 -0.165 0.000 0.987 207 I CA -0.688 60.565 61.300 -0.079 0.000 1.180 207 I CB 1.242 39.221 38.000 -0.036 0.000 1.340 207 I HN 0.290 nan 8.210 nan 0.000 0.455 208 L N 5.480 126.592 121.223 -0.186 0.000 2.322 208 L HA 0.786 5.125 4.340 -0.002 0.000 0.281 208 L C -0.272 176.358 176.870 -0.401 0.000 1.014 208 L CA -0.375 54.261 54.840 -0.340 0.000 0.815 208 L CB 1.530 43.320 42.059 -0.449 0.000 1.247 208 L HN 0.735 nan 8.230 nan 0.000 0.421 209 A N 3.456 125.986 122.820 -0.483 0.000 2.271 209 A HA 0.402 4.721 4.320 -0.002 0.000 0.317 209 A C -0.702 176.652 177.584 -0.383 0.000 1.245 209 A CA -0.635 51.143 52.037 -0.432 0.000 0.857 209 A CB 0.627 19.160 19.000 -0.777 0.000 1.175 209 A HN 0.721 nan 8.150 nan 0.000 0.512 210 N N 3.119 121.694 118.700 -0.209 0.000 2.482 210 N HA 0.147 4.886 4.740 -0.002 0.000 0.242 210 N C -0.402 175.080 175.510 -0.046 0.000 1.100 210 N CA -0.516 52.414 53.050 -0.200 0.000 0.946 210 N CB 0.104 38.640 38.487 0.081 0.000 1.227 210 N HN 0.416 nan 8.380 nan 0.000 0.508 211 I N 2.449 122.908 120.570 -0.185 0.000 2.320 211 I HA 0.068 4.237 4.170 -0.002 0.000 0.283 211 I C 1.093 177.182 176.117 -0.046 0.000 1.086 211 I CA -0.065 61.193 61.300 -0.070 0.000 1.539 211 I CB -1.556 36.410 38.000 -0.057 0.000 1.504 211 I HN 0.355 nan 8.210 nan 0.000 0.661 212 T N 2.150 116.644 114.554 -0.100 0.000 2.913 212 T HA 0.292 4.641 4.350 -0.002 0.000 0.287 212 T C 0.381 174.941 174.700 -0.234 0.000 1.008 212 T CA -0.261 61.751 62.100 -0.146 0.000 1.067 212 T CB 1.147 69.900 68.868 -0.192 0.000 0.996 212 T HN 0.357 nan 8.240 nan 0.000 0.513 213 E N 1.955 121.972 120.200 -0.304 0.000 2.349 213 E HA 0.383 4.732 4.350 -0.002 0.000 0.262 213 E C 0.029 176.355 176.600 -0.457 0.000 1.088 213 E CA -0.295 55.746 56.400 -0.600 0.000 0.899 213 E CB -0.020 28.974 29.700 -1.177 0.000 1.044 213 E HN 0.610 nan 8.360 nan 0.000 0.420 214 F N -0.879 119.052 119.950 -0.032 0.000 3.090 214 F HA -0.191 4.336 4.527 -0.000 0.000 0.282 214 F C 0.705 176.498 175.800 -0.012 0.000 0.923 214 F CA 1.004 58.995 58.000 -0.015 0.000 0.977 214 F CB -1.946 37.053 39.000 -0.000 0.000 0.954 214 F HN 0.476 nan 8.300 nan 0.000 0.695 215 G N -0.853 107.991 108.800 0.074 0.000 3.252 215 G HA2 0.713 4.672 3.960 -0.002 0.000 0.181 215 G HA3 0.713 4.672 3.960 -0.002 0.000 0.181 215 G C 0.576 175.622 174.900 0.244 0.000 1.187 215 G CA -0.136 45.050 45.100 0.143 0.000 0.886 215 G HN 0.496 nan 8.290 nan 0.000 0.615 216 A N -0.986 122.116 122.820 0.469 0.000 2.238 216 A HA 0.452 4.771 4.320 -0.002 0.000 0.210 216 A C 0.952 178.635 177.584 0.164 0.000 1.179 216 A CA 0.784 52.954 52.037 0.221 0.000 0.827 216 A CB -0.149 18.916 19.000 0.109 0.000 0.856 216 A HN 0.410 nan 8.150 nan 0.000 0.488 217 T N 2.450 117.135 114.554 0.218 0.000 2.795 217 T HA 0.495 4.844 4.350 -0.002 0.000 0.282 217 T C -2.660 171.975 174.700 -0.109 0.000 0.980 217 T CA -0.986 61.181 62.100 0.113 0.000 1.012 217 T CB 1.483 70.510 68.868 0.265 0.000 0.936 217 T HN 0.051 nan 8.240 nan 0.000 0.457 218 P HA 0.180 nan 4.420 nan 0.000 0.270 218 P C -0.331 176.599 177.300 -0.617 0.000 1.223 218 P CA -0.475 62.276 63.100 -0.582 0.000 0.785 218 P CB 0.443 31.579 31.700 -0.940 0.000 0.923 219 L N 2.048 123.055 121.223 -0.360 0.000 2.391 219 L HA 0.180 4.519 4.340 -0.002 0.000 0.249 219 L C 0.015 176.822 176.870 -0.104 0.000 1.308 219 L CA -0.372 54.363 54.840 -0.175 0.000 1.209 219 L CB -1.196 40.806 42.059 -0.095 0.000 1.401 219 L HN 0.249 nan 8.230 nan 0.000 0.416 220 F N 0.535 120.530 119.950 0.075 0.000 2.518 220 F HA 0.086 4.628 4.527 0.025 0.000 0.359 220 F C 1.548 177.386 175.800 0.064 0.000 1.118 220 F CA -0.519 57.522 58.000 0.068 0.000 1.287 220 F CB 0.429 39.474 39.000 0.075 0.000 1.132 220 F HN 0.304 nan 8.300 nan 0.000 0.587 221 T N -2.329 112.383 114.554 0.263 0.000 2.847 221 T HA 0.227 4.576 4.350 -0.002 0.000 0.279 221 T C 1.288 176.065 174.700 0.130 0.000 0.984 221 T CA -0.051 62.144 62.100 0.157 0.000 0.988 221 T CB 1.080 70.011 68.868 0.106 0.000 1.040 221 T HN 0.705 nan 8.240 nan 0.000 0.528 222 T N -1.562 113.052 114.554 0.099 0.000 2.915 222 T HA -0.099 4.249 4.350 -0.002 0.000 0.269 222 T C 1.287 176.003 174.700 0.027 0.000 1.071 222 T CA 1.096 63.233 62.100 0.062 0.000 1.132 222 T CB -0.546 68.359 68.868 0.063 0.000 0.878 222 T HN 0.591 nan 8.240 nan 0.000 0.479 223 D N 1.718 122.139 120.400 0.035 0.000 2.097 223 D HA -0.062 4.577 4.640 -0.002 0.000 0.195 223 D C 2.276 178.584 176.300 0.013 0.000 0.989 223 D CA 1.233 55.246 54.000 0.022 0.000 0.827 223 D CB -0.209 40.608 40.800 0.028 0.000 0.966 223 D HN 0.630 nan 8.370 nan 0.000 0.456 224 E N 0.274 120.492 120.200 0.030 0.000 2.072 224 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 224 E C 2.428 178.980 176.600 -0.081 0.000 0.985 224 E CA 0.413 56.812 56.400 -0.000 0.000 0.801 224 E CB -0.076 29.666 29.700 0.071 0.000 0.750 224 E HN 0.248 nan 8.360 nan 0.000 0.452 225 L N 0.579 121.750 121.223 -0.087 0.000 2.046 225 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 225 L C 2.755 179.551 176.870 -0.123 0.000 1.077 225 L CA 1.156 55.891 54.840 -0.175 0.000 0.747 225 L CB -0.378 41.574 42.059 -0.179 0.000 0.896 225 L HN 0.070 nan 8.230 nan 0.000 0.432 226 R N 0.392 120.852 120.500 -0.066 0.000 2.096 226 R HA -0.174 4.164 4.340 -0.002 0.000 0.235 226 R C 2.552 178.850 176.300 -0.002 0.000 1.127 226 R CA 1.682 57.761 56.100 -0.034 0.000 0.968 226 R CB -0.143 30.148 30.300 -0.016 0.000 0.861 226 R HN 0.464 nan 8.270 nan 0.000 0.440 227 S N -0.582 115.111 115.700 -0.013 0.000 2.423 227 S HA -0.021 4.448 4.470 -0.002 0.000 0.231 227 S C 1.770 176.375 174.600 0.009 0.000 1.014 227 S CA 0.775 58.974 58.200 -0.001 0.000 0.965 227 S CB 0.137 63.332 63.200 -0.009 0.000 0.785 227 S HN 0.403 nan 8.310 nan 0.000 0.495 228 A N 0.104 122.920 122.820 -0.007 0.000 2.307 228 A HA 0.340 4.659 4.320 -0.002 0.000 0.218 228 A C 0.788 178.439 177.584 0.112 0.000 1.228 228 A CA 0.366 52.420 52.037 0.029 0.000 0.857 228 A CB -0.901 18.098 19.000 -0.002 0.000 0.897 228 A HN 0.783 nan 8.150 nan 0.000 0.495 229 H N -1.917 117.125 119.070 -0.046 0.000 2.903 229 H HA -0.134 4.419 4.556 -0.006 0.000 0.285 229 H C -0.714 174.577 175.328 -0.062 0.000 1.231 229 H CA 0.267 56.291 56.048 -0.040 0.000 1.135 229 H CB -2.485 27.270 29.762 -0.012 0.000 1.328 229 H HN 0.168 nan 8.280 nan 0.000 0.388 230 V N 0.610 120.420 119.914 -0.173 0.000 2.488 230 V HA 0.388 4.507 4.120 -0.002 0.000 0.277 230 V C 1.692 177.615 176.094 -0.284 0.000 1.046 230 V CA 0.604 62.737 62.300 -0.278 0.000 0.986 230 V CB 1.207 32.790 31.823 -0.399 0.000 0.989 230 V HN 0.646 nan 8.190 nan 0.000 0.475 231 A N 6.000 128.647 122.820 -0.288 0.000 1.970 231 A HA 0.237 4.556 4.320 -0.002 0.000 0.216 231 A C 0.813 178.273 177.584 -0.207 0.000 1.170 231 A CA 0.954 52.843 52.037 -0.246 0.000 0.645 231 A CB 0.012 18.882 19.000 -0.216 0.000 0.816 231 A HN 0.835 nan 8.150 nan 0.000 0.447 232 M N -2.741 116.722 119.600 -0.229 0.000 2.470 232 M HA 0.736 5.215 4.480 -0.002 0.000 0.285 232 M C -1.204 174.916 176.300 -0.300 0.000 1.213 232 M CA -0.761 54.406 55.300 -0.221 0.000 0.901 232 M CB 2.118 34.611 32.600 -0.178 0.000 1.718 232 M HN 0.054 nan 8.290 nan 0.000 0.469 233 A N 3.067 125.712 122.820 -0.292 0.000 2.273 233 A HA 0.757 5.076 4.320 -0.002 0.000 0.315 233 A C -1.359 175.794 177.584 -0.718 0.000 1.256 233 A CA -0.624 51.136 52.037 -0.462 0.000 0.851 233 A CB 1.007 19.832 19.000 -0.291 0.000 1.172 233 A HN 0.850 nan 8.150 nan 0.000 0.508 234 L N 2.754 123.489 121.223 -0.812 0.000 2.295 234 L HA 0.677 5.016 4.340 -0.002 0.000 0.285 234 L C -1.491 174.853 176.870 -0.878 0.000 1.035 234 L CA -0.192 54.185 54.840 -0.772 0.000 0.806 234 L CB 0.831 42.464 42.059 -0.710 0.000 1.214 234 L HN 0.589 nan 8.230 nan 0.000 0.426 235 Y N 6.229 126.439 120.300 -0.149 0.000 2.787 235 Y HA 0.373 4.923 4.550 -0.001 0.000 0.352 235 Y C -1.786 174.098 175.900 -0.027 0.000 1.027 235 Y CA -1.930 56.119 58.100 -0.086 0.000 1.219 235 Y CB 0.270 38.684 38.460 -0.077 0.000 1.110 235 Y HN 0.550 nan 8.280 nan 0.000 0.614 236 P HA -0.150 nan 4.420 nan 0.000 0.215 236 P C 0.683 178.129 177.300 0.244 0.000 1.153 236 P CA 1.621 64.871 63.100 0.250 0.000 0.853 236 P CB 0.853 32.713 31.700 0.266 0.000 0.788 237 L N -1.831 119.508 121.223 0.193 0.000 3.135 237 L HA 0.208 4.547 4.340 -0.002 0.000 0.279 237 L C 2.112 179.127 176.870 0.241 0.000 1.200 237 L CA 0.018 55.000 54.840 0.237 0.000 1.016 237 L CB -0.060 42.168 42.059 0.282 0.000 1.391 237 L HN -0.186 nan 8.230 nan 0.000 0.588 238 S N 1.488 117.281 115.700 0.154 0.000 2.378 238 S HA -0.325 4.144 4.470 -0.002 0.000 0.229 238 S C 2.220 176.882 174.600 0.104 0.000 1.052 238 S CA 2.054 60.309 58.200 0.091 0.000 1.084 238 S CB -0.239 62.989 63.200 0.047 0.000 0.950 238 S HN 0.555 nan 8.310 nan 0.000 0.440 239 A N 0.891 123.787 122.820 0.127 0.000 1.898 239 A HA -0.012 4.307 4.320 -0.002 0.000 0.216 239 A C 1.912 179.627 177.584 0.217 0.000 1.181 239 A CA 1.428 53.541 52.037 0.127 0.000 0.620 239 A CB -0.864 18.203 19.000 0.110 0.000 0.819 239 A HN 0.464 nan 8.150 nan 0.000 0.442 240 F N 1.145 121.164 119.950 0.114 0.000 2.126 240 F HA -0.205 4.320 4.527 -0.002 0.000 0.299 240 F C 2.356 178.213 175.800 0.096 0.000 1.096 240 F CA 1.922 59.989 58.000 0.113 0.000 1.255 240 F CB -0.298 38.759 39.000 0.094 0.000 0.997 240 F HN 0.140 nan 8.300 nan 0.000 0.479 241 R N 0.159 120.684 120.500 0.042 0.000 2.081 241 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 241 R C 2.433 178.697 176.300 -0.060 0.000 1.131 241 R CA 1.364 57.426 56.100 -0.062 0.000 0.960 241 R CB -1.020 29.342 30.300 0.105 0.000 0.856 241 R HN 0.403 nan 8.270 nan 0.000 0.436 242 A N 1.897 124.717 122.820 -0.001 0.000 1.968 242 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 242 A C 2.244 179.814 177.584 -0.023 0.000 1.169 242 A CA 1.346 53.379 52.037 -0.006 0.000 0.638 242 A CB -0.483 18.520 19.000 0.006 0.000 0.812 242 A HN 0.434 nan 8.150 nan 0.000 0.446 243 M N -0.673 118.921 119.600 -0.010 0.000 2.175 243 M HA -0.116 4.363 4.480 -0.002 0.000 0.264 243 M C 1.310 177.569 176.300 -0.069 0.000 1.063 243 M CA 2.233 57.540 55.300 0.011 0.000 1.119 243 M CB -0.628 32.059 32.600 0.146 0.000 1.377 243 M HN 0.193 nan 8.290 nan 0.000 0.415 244 N N 1.130 119.720 118.700 -0.182 0.000 2.142 244 N HA -0.138 4.601 4.740 -0.002 0.000 0.186 244 N C 1.872 177.322 175.510 -0.100 0.000 1.023 244 N CA 1.700 54.633 53.050 -0.195 0.000 0.852 244 N CB -0.560 37.708 38.487 -0.365 0.000 0.998 244 N HN 0.462 nan 8.380 nan 0.000 0.424 245 R N 1.023 121.474 120.500 -0.081 0.000 2.073 245 R HA 0.032 4.371 4.340 -0.002 0.000 0.234 245 R C 1.978 178.269 176.300 -0.016 0.000 1.134 245 R CA 1.563 57.639 56.100 -0.040 0.000 0.952 245 R CB -0.568 29.710 30.300 -0.036 0.000 0.850 245 R HN 0.174 nan 8.270 nan 0.000 0.433 246 A N 0.335 123.141 122.820 -0.024 0.000 1.902 246 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 246 A C 2.382 179.941 177.584 -0.042 0.000 1.181 246 A CA 1.770 53.806 52.037 -0.002 0.000 0.623 246 A CB -1.029 17.963 19.000 -0.013 0.000 0.818 246 A HN 0.541 nan 8.150 nan 0.000 0.443 247 A N -0.437 122.316 122.820 -0.111 0.000 1.898 247 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 247 A C 2.039 179.428 177.584 -0.325 0.000 1.181 247 A CA 1.743 53.611 52.037 -0.283 0.000 0.620 247 A CB -0.554 18.303 19.000 -0.238 0.000 0.819 247 A HN 0.669 nan 8.150 nan 0.000 0.442 248 E N -1.105 119.053 120.200 -0.070 0.000 2.085 248 E HA -0.310 4.039 4.350 -0.002 0.000 0.194 248 E C 1.901 178.553 176.600 0.088 0.000 0.994 248 E CA 1.533 57.980 56.400 0.078 0.000 0.801 248 E CB -0.246 29.499 29.700 0.075 0.000 0.743 248 E HN 0.776 nan 8.360 nan 0.000 0.453 249 H N -0.010 119.031 119.070 -0.049 0.000 2.321 249 H HA -0.076 4.480 4.556 -0.002 0.000 0.300 249 H C 1.963 177.265 175.328 -0.042 0.000 1.087 249 H CA 1.813 57.840 56.048 -0.034 0.000 1.319 249 H CB -0.345 29.391 29.762 -0.043 0.000 1.379 249 H HN 0.033 nan 8.280 nan 0.000 0.501 250 V N 0.219 120.016 119.914 -0.195 0.000 2.295 250 V HA -0.293 3.826 4.120 -0.002 0.000 0.246 250 V C 2.132 178.147 176.094 -0.131 0.000 1.049 250 V CA 1.969 64.116 62.300 -0.255 0.000 1.024 250 V CB -0.766 30.891 31.823 -0.277 0.000 0.648 250 V HN 0.441 nan 8.190 nan 0.000 0.447 251 Y N 0.921 121.186 120.300 -0.060 0.000 2.128 251 Y HA -0.172 4.377 4.550 -0.002 0.000 0.284 251 Y C 2.592 178.462 175.900 -0.051 0.000 1.154 251 Y CA 1.231 59.305 58.100 -0.043 0.000 1.149 251 Y CB -1.008 37.440 38.460 -0.020 0.000 0.976 251 Y HN 0.320 nan 8.280 nan 0.000 0.505 252 N N -0.232 118.538 118.700 0.117 0.000 2.084 252 N HA -0.143 4.596 4.740 -0.002 0.000 0.190 252 N C 2.074 177.580 175.510 -0.007 0.000 1.030 252 N CA 1.456 54.538 53.050 0.052 0.000 0.849 252 N CB -0.695 37.832 38.487 0.066 0.000 1.012 252 N HN 0.174 nan 8.380 nan 0.000 0.423 253 V N 1.477 121.335 119.914 -0.093 0.000 2.358 253 V HA -0.155 3.964 4.120 -0.002 0.000 0.246 253 V C 2.355 178.411 176.094 -0.062 0.000 1.047 253 V CA 0.941 63.170 62.300 -0.117 0.000 1.035 253 V CB -0.471 31.194 31.823 -0.264 0.000 0.658 253 V HN 0.182 nan 8.190 nan 0.000 0.452 254 L N 0.182 121.378 121.223 -0.045 0.000 2.131 254 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 254 L C 2.435 179.307 176.870 0.003 0.000 1.092 254 L CA 1.935 56.768 54.840 -0.012 0.000 0.759 254 L CB -0.705 41.367 42.059 0.020 0.000 0.903 254 L HN 0.186 nan 8.230 nan 0.000 0.435 255 R N -0.550 119.958 120.500 0.013 0.000 2.062 255 R HA -0.127 4.212 4.340 -0.002 0.000 0.229 255 R C 2.370 178.670 176.300 0.000 0.000 1.128 255 R CA 1.904 58.009 56.100 0.008 0.000 0.960 255 R CB -0.551 29.756 30.300 0.012 0.000 0.855 255 R HN 0.635 nan 8.270 nan 0.000 0.432 256 Q N -0.419 119.380 119.800 -0.001 0.000 2.187 256 Q HA -0.074 4.265 4.340 -0.002 0.000 0.199 256 Q C 0.861 176.858 176.000 -0.005 0.000 0.957 256 Q CA 1.177 56.979 55.803 -0.002 0.000 0.857 256 Q CB 0.268 29.006 28.738 0.001 0.000 0.929 256 Q HN 0.258 nan 8.270 nan 0.000 0.453 257 E N -0.831 119.362 120.200 -0.011 0.000 2.340 257 E HA 0.074 4.423 4.350 -0.002 0.000 0.194 257 E C 1.011 177.605 176.600 -0.010 0.000 0.996 257 E CA 0.839 57.233 56.400 -0.011 0.000 0.869 257 E CB 0.660 30.349 29.700 -0.019 0.000 0.835 257 E HN 0.528 nan 8.360 nan 0.000 0.493 258 G N 1.557 110.352 108.800 -0.009 0.000 2.147 258 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.244 258 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.244 258 G C 0.304 175.199 174.900 -0.008 0.000 1.005 258 G CA 0.907 46.003 45.100 -0.006 0.000 0.713 258 G HN 0.415 nan 8.290 nan 0.000 0.515 259 T N -1.484 113.063 114.554 -0.012 0.000 2.907 259 T HA 0.467 4.816 4.350 -0.002 0.000 0.344 259 T C 0.473 175.159 174.700 -0.024 0.000 1.675 259 T CA 0.600 62.691 62.100 -0.014 0.000 1.076 259 T CB 1.178 70.038 68.868 -0.013 0.000 1.483 259 T HN 0.613 nan 8.240 nan 0.000 0.487 260 Q N 2.278 122.062 119.800 -0.027 0.000 2.282 260 Q HA 0.180 4.519 4.340 -0.002 0.000 0.206 260 Q C 1.362 177.337 176.000 -0.041 0.000 0.878 260 Q CA -0.017 55.760 55.803 -0.043 0.000 0.944 260 Q CB 0.087 28.800 28.738 -0.042 0.000 1.100 260 Q HN 0.535 nan 8.270 nan 0.000 0.509 261 K N 2.608 122.990 120.400 -0.029 0.000 2.077 261 K HA -0.187 4.131 4.320 -0.002 0.000 0.213 261 K C 1.971 178.557 176.600 -0.023 0.000 1.051 261 K CA 2.492 58.765 56.287 -0.023 0.000 0.929 261 K CB -0.626 31.864 32.500 -0.016 0.000 0.715 261 K HN 0.359 nan 8.250 nan 0.000 0.451 262 S N -0.783 114.902 115.700 -0.026 0.000 2.547 262 S HA -0.055 4.414 4.470 -0.002 0.000 0.235 262 S C 1.397 175.988 174.600 -0.016 0.000 0.980 262 S CA 0.743 58.932 58.200 -0.017 0.000 0.941 262 S CB -0.343 62.849 63.200 -0.014 0.000 0.763 262 S HN 0.208 nan 8.310 nan 0.000 0.532 263 V N -2.400 117.490 119.914 -0.041 0.000 3.276 263 V HA 0.435 4.554 4.120 -0.002 0.000 0.319 263 V C 1.499 177.577 176.094 -0.026 0.000 1.427 263 V CA -0.428 61.850 62.300 -0.037 0.000 1.102 263 V CB -0.696 31.051 31.823 -0.127 0.000 1.020 263 V HN 0.252 nan 8.190 nan 0.000 0.456 264 I N 3.365 123.920 120.570 -0.025 0.000 2.264 264 I HA -0.170 3.999 4.170 -0.002 0.000 0.248 264 I C 2.319 178.425 176.117 -0.017 0.000 1.111 264 I CA 2.318 63.603 61.300 -0.026 0.000 1.382 264 I CB -0.932 37.054 38.000 -0.024 0.000 1.060 264 I HN 0.594 nan 8.210 nan 0.000 0.418 265 D N -0.106 120.290 120.400 -0.007 0.000 2.378 265 D HA -0.148 4.491 4.640 -0.002 0.000 0.222 265 D C 1.620 177.921 176.300 0.001 0.000 0.980 265 D CA 1.180 55.178 54.000 -0.003 0.000 0.907 265 D CB -0.802 39.999 40.800 0.003 0.000 0.899 265 D HN 0.414 nan 8.370 nan 0.000 0.527 266 T N -3.629 110.929 114.554 0.007 0.000 3.086 266 T HA 0.235 4.584 4.350 -0.002 0.000 0.250 266 T C 0.757 175.454 174.700 -0.006 0.000 1.074 266 T CA -0.480 61.627 62.100 0.012 0.000 0.988 266 T CB -0.236 68.662 68.868 0.051 0.000 0.988 266 T HN 0.012 nan 8.240 nan 0.000 0.530 267 M N 2.292 121.881 119.600 -0.019 0.000 2.264 267 M HA 0.336 4.814 4.480 -0.002 0.000 0.352 267 M C 0.119 176.399 176.300 -0.033 0.000 1.173 267 M CA -0.660 54.622 55.300 -0.031 0.000 1.075 267 M CB 1.742 34.316 32.600 -0.042 0.000 1.621 267 M HN 0.179 nan 8.290 nan 0.000 0.457 268 Q N 2.422 122.202 119.800 -0.034 0.000 2.330 268 Q HA 0.099 4.438 4.340 -0.002 0.000 0.279 268 Q C -0.318 175.648 176.000 -0.057 0.000 1.024 268 Q CA -0.105 55.677 55.803 -0.036 0.000 0.900 268 Q CB 0.830 29.551 28.738 -0.029 0.000 1.221 268 Q HN 0.782 nan 8.270 nan 0.000 0.396 269 T N 0.839 115.358 114.554 -0.060 0.000 2.828 269 T HA 0.135 4.484 4.350 -0.002 0.000 0.290 269 T C 0.993 175.600 174.700 -0.155 0.000 1.019 269 T CA -0.428 61.620 62.100 -0.087 0.000 1.031 269 T CB 1.178 70.010 68.868 -0.061 0.000 1.001 269 T HN 0.872 nan 8.240 nan 0.000 0.531 270 R N 0.880 121.242 120.500 -0.229 0.000 2.091 270 R HA -0.188 4.151 4.340 -0.002 0.000 0.238 270 R C 2.338 178.307 176.300 -0.551 0.000 1.136 270 R CA 1.851 57.668 56.100 -0.473 0.000 0.959 270 R CB -0.536 29.458 30.300 -0.509 0.000 0.856 270 R HN 0.876 nan 8.270 nan 0.000 0.437 271 N N 0.453 119.011 118.700 -0.236 0.000 2.166 271 N HA -0.204 4.535 4.740 -0.002 0.000 0.186 271 N C 1.213 176.752 175.510 0.049 0.000 1.019 271 N CA 1.546 54.601 53.050 0.007 0.000 0.856 271 N CB 0.011 38.565 38.487 0.111 0.000 0.993 271 N HN 0.435 nan 8.380 nan 0.000 0.426 272 E N 0.413 120.605 120.200 -0.012 0.000 2.077 272 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 272 E C 2.053 178.667 176.600 0.024 0.000 0.989 272 E CA 0.717 57.130 56.400 0.021 0.000 0.800 272 E CB -0.106 29.593 29.700 -0.002 0.000 0.746 272 E HN 0.260 nan 8.360 nan 0.000 0.452 273 L N 0.444 121.637 121.223 -0.050 0.000 2.017 273 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 273 L C 2.090 179.027 176.870 0.111 0.000 1.073 273 L CA 1.737 56.567 54.840 -0.016 0.000 0.745 273 L CB -0.597 41.392 42.059 -0.117 0.000 0.894 273 L HN 0.090 nan 8.230 nan 0.000 0.432 274 Y N 0.498 120.750 120.300 -0.081 0.000 2.165 274 Y HA -0.256 4.293 4.550 -0.002 0.000 0.286 274 Y C 2.786 178.702 175.900 0.026 0.000 1.155 274 Y CA 1.507 59.531 58.100 -0.127 0.000 1.164 274 Y CB -0.987 37.217 38.460 -0.427 0.000 0.978 274 Y HN 0.482 nan 8.280 nan 0.000 0.513 275 E N -0.293 120.074 120.200 0.279 0.000 2.110 275 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 275 E C 2.157 178.860 176.600 0.171 0.000 0.988 275 E CA 1.311 57.860 56.400 0.249 0.000 0.804 275 E CB 0.034 29.862 29.700 0.213 0.000 0.745 275 E HN 0.325 nan 8.360 nan 0.000 0.458 276 S N 0.742 116.526 115.700 0.139 0.000 2.382 276 S HA -0.127 4.342 4.470 -0.002 0.000 0.228 276 S C 1.866 176.534 174.600 0.113 0.000 1.027 276 S CA 1.297 59.563 58.200 0.110 0.000 0.991 276 S CB -0.252 63.003 63.200 0.091 0.000 0.823 276 S HN 0.542 nan 8.310 nan 0.000 0.469 277 I N -1.254 119.391 120.570 0.125 0.000 3.941 277 I HA 0.368 4.537 4.170 -0.002 0.000 0.335 277 I C 0.373 176.558 176.117 0.114 0.000 1.402 277 I CA -0.192 61.167 61.300 0.099 0.000 1.112 277 I CB -0.595 37.444 38.000 0.065 0.000 1.043 277 I HN 0.186 nan 8.210 nan 0.000 0.395 278 N N 1.288 120.082 118.700 0.157 0.000 2.735 278 N HA -0.333 4.406 4.740 -0.002 0.000 0.248 278 N C 0.736 176.353 175.510 0.179 0.000 1.083 278 N CA 0.573 53.738 53.050 0.192 0.000 0.703 278 N CB -0.880 37.737 38.487 0.217 0.000 1.005 278 N HN 0.716 nan 8.380 nan 0.000 0.550 279 Y N 0.316 120.564 120.300 -0.085 0.000 2.081 279 Y HA -0.318 4.231 4.550 -0.002 0.000 0.280 279 Y C 1.697 177.441 175.900 -0.261 0.000 1.163 279 Y CA 2.472 60.367 58.100 -0.342 0.000 1.135 279 Y CB -0.544 37.397 38.460 -0.865 0.000 0.970 279 Y HN 0.376 nan 8.280 nan 0.000 0.498 280 Y N 0.161 120.472 120.300 0.020 0.000 2.207 280 Y HA -0.322 4.226 4.550 -0.002 0.000 0.287 280 Y C 2.632 178.482 175.900 -0.083 0.000 1.156 280 Y CA 1.779 59.863 58.100 -0.027 0.000 1.182 280 Y CB -0.698 37.818 38.460 0.093 0.000 0.979 280 Y HN 0.228 nan 8.280 nan 0.000 0.521 281 Q N -1.184 118.681 119.800 0.109 0.000 2.170 281 Q HA -0.208 4.131 4.340 -0.002 0.000 0.203 281 Q C 1.719 177.671 176.000 -0.080 0.000 0.976 281 Q CA 1.588 57.398 55.803 0.012 0.000 0.858 281 Q CB -0.279 28.455 28.738 -0.007 0.000 0.907 281 Q HN 0.590 nan 8.270 nan 0.000 0.433 282 Y N 0.589 120.753 120.300 -0.226 0.000 2.153 282 Y HA -0.169 4.380 4.550 -0.002 0.000 0.289 282 Y C 2.325 178.050 175.900 -0.292 0.000 1.127 282 Y CA 1.294 59.237 58.100 -0.262 0.000 1.131 282 Y CB -0.031 38.224 38.460 -0.342 0.000 0.995 282 Y HN 0.117 nan 8.280 nan 0.000 0.505 283 E N 0.447 120.475 120.200 -0.286 0.000 2.110 283 E HA -0.293 4.056 4.350 -0.002 0.000 0.193 283 E C 2.122 178.672 176.600 -0.083 0.000 0.988 283 E CA 1.281 57.536 56.400 -0.242 0.000 0.804 283 E CB -0.068 29.431 29.700 -0.335 0.000 0.745 283 E HN 0.576 nan 8.360 nan 0.000 0.458 284 E N 0.674 120.843 120.200 -0.051 0.000 2.085 284 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 284 E C 1.883 178.465 176.600 -0.031 0.000 0.994 284 E CA 1.291 57.681 56.400 -0.016 0.000 0.801 284 E CB 0.096 29.795 29.700 -0.001 0.000 0.743 284 E HN 0.127 nan 8.360 nan 0.000 0.453 285 K N 0.171 120.538 120.400 -0.054 0.000 2.097 285 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 285 K C 2.297 178.876 176.600 -0.035 0.000 1.049 285 K CA 1.088 57.342 56.287 -0.055 0.000 0.933 285 K CB -0.083 32.364 32.500 -0.089 0.000 0.717 285 K HN 0.246 nan 8.250 nan 0.000 0.442 286 L N 1.043 122.247 121.223 -0.031 0.000 2.056 286 L HA -0.203 4.136 4.340 -0.002 0.000 0.207 286 L C 1.682 178.547 176.870 -0.009 0.000 1.078 286 L CA 1.106 55.936 54.840 -0.017 0.000 0.749 286 L CB -0.401 41.648 42.059 -0.017 0.000 0.901 286 L HN 0.168 nan 8.230 nan 0.000 0.433 287 D N -0.123 120.273 120.400 -0.007 0.000 2.218 287 D HA -0.138 4.501 4.640 -0.002 0.000 0.204 287 D C 1.697 177.997 176.300 -0.001 0.000 0.976 287 D CA 0.818 54.819 54.000 0.003 0.000 0.853 287 D CB -0.249 40.557 40.800 0.011 0.000 0.939 287 D HN 0.273 nan 8.370 nan 0.000 0.481 288 N N 0.170 118.866 118.700 -0.008 0.000 2.515 288 N HA 0.015 4.754 4.740 -0.002 0.000 0.185 288 N C 0.894 176.399 175.510 -0.008 0.000 1.109 288 N CA 0.077 53.122 53.050 -0.009 0.000 0.903 288 N CB 0.369 38.847 38.487 -0.015 0.000 0.969 288 N HN 0.274 nan 8.380 nan 0.000 0.450 289 L N 0.000 121.219 121.223 -0.007 0.000 2.949 289 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 289 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 289 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502