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 2e09_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKDGSLIPY LTAGDPDKQS TLNFLLALDE YAGAIELGIP FSDPIADGKT DATA SEQUENCE IQESHYRALK NGFKLREAFW IVKAFRRHSS TPIVLMTYYN PIYRAGVRNF DATA SEQUENCE LAEAKASGVD GILVVDLPVF HAKEFTEIAR EEGIKTVFLA APNTPDERLK DATA SEQUENCE VIDDMTTGFV YLVSLYGTTX XXEEIPKTAY DLLRRAKRIC RNKVAVGFGV DATA SEQUENCE SKREHVVSLL KEGANGVVVG SALVKIIGEK GREATEFLKK KVEELLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.729 32.600 0.215 0.000 1.302 2 F N -0.271 119.651 119.950 -0.047 0.000 2.611 2 F HA 0.780 5.306 4.527 -0.001 0.000 0.324 2 F C -0.237 175.534 175.800 -0.049 0.000 1.061 2 F CA -1.478 56.486 58.000 -0.061 0.000 0.954 2 F CB 0.517 39.440 39.000 -0.130 0.000 1.301 2 F HN -0.294 nan 8.300 nan 0.000 0.482 3 K N 0.822 121.348 120.400 0.209 0.000 2.319 3 K HA 0.118 4.438 4.320 -0.001 0.000 0.265 3 K C -0.826 175.903 176.600 0.215 0.000 1.000 3 K CA -0.467 55.898 56.287 0.129 0.000 0.943 3 K CB 0.234 32.793 32.500 0.098 0.000 0.950 3 K HN 0.517 nan 8.250 nan 0.000 0.485 4 D N 0.313 120.784 120.400 0.118 0.000 2.414 4 D HA 0.098 4.738 4.640 -0.001 0.000 0.242 4 D C 1.146 177.510 176.300 0.107 0.000 1.129 4 D CA 1.136 55.212 54.000 0.126 0.000 0.885 4 D CB 0.916 41.756 40.800 0.067 0.000 1.198 4 D HN 0.759 nan 8.370 nan 0.000 0.437 5 G N 1.336 110.191 108.800 0.092 0.000 2.143 5 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.249 5 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.249 5 G C 0.353 175.264 174.900 0.018 0.000 0.981 5 G CA 0.272 45.399 45.100 0.046 0.000 0.665 5 G HN 0.479 nan 8.290 nan 0.000 0.528 6 S N -0.399 115.303 115.700 0.003 0.000 2.565 6 S HA 0.554 5.023 4.470 -0.001 0.000 0.276 6 S C 0.321 174.819 174.600 -0.170 0.000 1.326 6 S CA -0.292 57.862 58.200 -0.076 0.000 1.045 6 S CB 1.810 64.937 63.200 -0.121 0.000 0.918 6 S HN 0.710 nan 8.310 nan 0.000 0.505 7 L N 4.212 125.369 121.223 -0.110 0.000 2.282 7 L HA 0.581 4.920 4.340 -0.001 0.000 0.288 7 L C -1.319 175.465 176.870 -0.143 0.000 1.033 7 L CA -0.518 54.258 54.840 -0.106 0.000 0.807 7 L CB 0.399 42.439 42.059 -0.032 0.000 1.209 7 L HN 0.603 nan 8.230 nan 0.000 0.423 8 I N 6.929 127.383 120.570 -0.193 0.000 2.405 8 I HA 0.362 4.532 4.170 -0.001 0.000 0.280 8 I C -2.259 173.809 176.117 -0.081 0.000 1.027 8 I CA -2.016 59.170 61.300 -0.190 0.000 1.161 8 I CB 1.332 39.116 38.000 -0.361 0.000 1.300 8 I HN 0.441 nan 8.210 nan 0.000 0.463 9 P HA 0.062 nan 4.420 nan 0.000 0.275 9 P C -1.351 175.959 177.300 0.015 0.000 1.227 9 P CA -0.001 63.098 63.100 -0.002 0.000 0.781 9 P CB 0.384 32.080 31.700 -0.007 0.000 0.906 10 Y N 4.008 124.290 120.300 -0.030 0.000 2.364 10 Y HA 0.665 5.214 4.550 -0.001 0.000 0.340 10 Y C -1.562 174.338 175.900 -0.000 0.000 0.975 10 Y CA -0.676 57.415 58.100 -0.015 0.000 1.089 10 Y CB 0.989 39.456 38.460 0.012 0.000 1.192 10 Y HN 0.202 nan 8.280 nan 0.000 0.454 11 L N 4.850 125.446 121.223 -1.045 0.000 2.393 11 L HA 0.516 4.856 4.340 -0.001 0.000 0.260 11 L C -0.626 175.751 176.870 -0.822 0.000 1.002 11 L CA -1.047 53.390 54.840 -0.672 0.000 0.818 11 L CB 2.741 44.652 42.059 -0.246 0.000 1.369 11 L HN 0.566 nan 8.230 nan 0.000 0.412 12 T N 1.497 115.828 114.554 -0.372 0.000 2.806 12 T HA 0.491 4.840 4.350 -0.001 0.000 0.290 12 T C 0.190 174.770 174.700 -0.200 0.000 0.966 12 T CA -0.403 61.556 62.100 -0.235 0.000 1.060 12 T CB 1.472 70.308 68.868 -0.052 0.000 0.927 12 T HN 0.625 nan 8.240 nan 0.000 0.485 13 A N 2.265 124.925 122.820 -0.268 0.000 2.492 13 A HA 0.535 4.854 4.320 -0.001 0.000 0.254 13 A C 1.451 178.934 177.584 -0.169 0.000 1.091 13 A CA 0.253 52.189 52.037 -0.169 0.000 0.768 13 A CB -0.784 18.144 19.000 -0.120 0.000 1.028 13 A HN 1.576 nan 8.150 nan 0.000 0.498 14 G N 1.809 110.646 108.800 0.061 0.000 2.149 14 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.235 14 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.235 14 G C -0.267 174.673 174.900 0.067 0.000 1.018 14 G CA 0.413 45.597 45.100 0.141 0.000 0.728 14 G HN 1.105 nan 8.290 nan 0.000 0.508 15 D N 0.029 120.464 120.400 0.057 0.000 2.464 15 D HA 0.503 5.142 4.640 -0.001 0.000 0.243 15 D C -0.609 175.808 176.300 0.195 0.000 1.104 15 D CA -2.031 52.024 54.000 0.092 0.000 0.883 15 D CB 1.552 42.392 40.800 0.065 0.000 1.050 15 D HN 0.107 nan 8.370 nan 0.000 0.524 16 P HA 0.100 nan 4.420 nan 0.000 0.240 16 P C -0.815 176.522 177.300 0.061 0.000 1.190 16 P CA 0.304 63.462 63.100 0.097 0.000 0.781 16 P CB 0.398 32.157 31.700 0.097 0.000 0.931 17 D N -2.406 118.016 120.400 0.037 0.000 2.653 17 D HA 0.094 4.734 4.640 -0.001 0.000 0.258 17 D C 0.927 177.214 176.300 -0.022 0.000 1.252 17 D CA -0.952 53.050 54.000 0.003 0.000 0.777 17 D CB 0.691 41.472 40.800 -0.032 0.000 1.339 17 D HN -0.238 nan 8.370 nan 0.000 0.422 18 K N -0.167 120.208 120.400 -0.042 0.000 2.103 18 K HA -0.302 4.018 4.320 -0.001 0.000 0.207 18 K C 1.630 178.245 176.600 0.025 0.000 1.048 18 K CA 1.413 57.689 56.287 -0.018 0.000 0.930 18 K CB -0.123 32.278 32.500 -0.166 0.000 0.716 18 K HN 0.320 nan 8.250 nan 0.000 0.444 19 Q N 1.523 121.287 119.800 -0.059 0.000 2.119 19 Q HA -0.050 4.290 4.340 -0.001 0.000 0.201 19 Q C 1.910 177.838 176.000 -0.119 0.000 0.972 19 Q CA 2.074 57.892 55.803 0.025 0.000 0.847 19 Q CB -0.151 28.583 28.738 -0.007 0.000 0.903 19 Q HN 0.427 nan 8.270 nan 0.000 0.433 20 S N -0.479 115.074 115.700 -0.246 0.000 2.356 20 S HA -0.147 4.322 4.470 -0.001 0.000 0.223 20 S C 1.927 175.902 174.600 -1.042 0.000 1.032 20 S CA 1.550 59.364 58.200 -0.642 0.000 1.005 20 S CB -0.744 62.189 63.200 -0.445 0.000 0.867 20 S HN 0.530 nan 8.310 nan 0.000 0.449 21 T N 2.970 117.251 114.554 -0.456 0.000 2.635 21 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 21 T C 1.782 176.377 174.700 -0.175 0.000 1.040 21 T CA 1.507 63.489 62.100 -0.197 0.000 1.156 21 T CB -0.606 68.257 68.868 -0.009 0.000 0.863 21 T HN 0.202 nan 8.240 nan 0.000 0.430 22 L N 1.640 122.811 121.223 -0.085 0.000 2.012 22 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 22 L C 1.940 178.768 176.870 -0.071 0.000 1.073 22 L CA 1.808 56.638 54.840 -0.018 0.000 0.748 22 L CB -0.982 41.135 42.059 0.098 0.000 0.891 22 L HN 0.297 nan 8.230 nan 0.000 0.431 23 N N -1.413 117.176 118.700 -0.186 0.000 2.104 23 N HA -0.219 4.520 4.740 -0.001 0.000 0.190 23 N C 1.726 177.242 175.510 0.010 0.000 1.024 23 N CA 1.450 54.417 53.050 -0.138 0.000 0.853 23 N CB -0.239 38.111 38.487 -0.228 0.000 1.008 23 N HN 0.262 nan 8.380 nan 0.000 0.424 24 F N 1.348 121.315 119.950 0.029 0.000 2.146 24 F HA -0.043 4.484 4.527 -0.001 0.000 0.298 24 F C 2.152 177.953 175.800 0.001 0.000 1.096 24 F CA 0.564 58.575 58.000 0.019 0.000 1.275 24 F CB -1.075 37.925 39.000 -0.001 0.000 1.008 24 F HN -0.002 nan 8.300 nan 0.000 0.480 25 L N -0.448 120.842 121.223 0.112 0.000 2.012 25 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 25 L C 2.477 179.426 176.870 0.133 0.000 1.073 25 L CA 1.242 56.049 54.840 -0.055 0.000 0.748 25 L CB -0.847 40.976 42.059 -0.393 0.000 0.891 25 L HN 0.149 nan 8.230 nan 0.000 0.431 26 L N -0.549 120.787 121.223 0.189 0.000 2.131 26 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 26 L C 2.697 179.653 176.870 0.144 0.000 1.092 26 L CA 1.025 55.986 54.840 0.201 0.000 0.759 26 L CB -0.635 41.449 42.059 0.041 0.000 0.903 26 L HN 0.248 nan 8.230 nan 0.000 0.435 27 A N -0.601 122.310 122.820 0.152 0.000 2.119 27 A HA 0.045 4.365 4.320 -0.001 0.000 0.216 27 A C 2.052 179.764 177.584 0.213 0.000 1.152 27 A CA 0.777 52.909 52.037 0.159 0.000 0.708 27 A CB -0.180 18.930 19.000 0.184 0.000 0.805 27 A HN 0.395 nan 8.150 nan 0.000 0.460 28 L N -1.406 119.951 121.223 0.222 0.000 2.590 28 L HA 0.057 4.397 4.340 -0.001 0.000 0.227 28 L C 1.770 178.786 176.870 0.243 0.000 1.099 28 L CA 0.424 55.448 54.840 0.307 0.000 0.872 28 L CB -0.158 42.024 42.059 0.206 0.000 1.088 28 L HN 0.240 nan 8.230 nan 0.000 0.479 29 D N 1.710 122.218 120.400 0.180 0.000 2.149 29 D HA -0.290 4.349 4.640 -0.001 0.000 0.194 29 D C 1.999 178.325 176.300 0.043 0.000 1.001 29 D CA 1.844 55.951 54.000 0.179 0.000 0.849 29 D CB 0.191 41.139 40.800 0.248 0.000 0.939 29 D HN 0.533 nan 8.370 nan 0.000 0.449 30 E N -1.212 118.912 120.200 -0.127 0.000 2.267 30 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 30 E C 1.082 177.486 176.600 -0.326 0.000 0.998 30 E CA 1.071 57.289 56.400 -0.303 0.000 0.830 30 E CB -0.539 28.856 29.700 -0.507 0.000 0.751 30 E HN 0.532 nan 8.360 nan 0.000 0.491 31 Y N 0.386 120.707 120.300 0.036 0.000 2.467 31 Y HA 0.474 5.024 4.550 -0.001 0.000 0.250 31 Y C 0.946 176.853 175.900 0.012 0.000 1.155 31 Y CA -0.257 57.855 58.100 0.020 0.000 1.249 31 Y CB 0.525 38.992 38.460 0.012 0.000 1.146 31 Y HN 0.084 nan 8.280 nan 0.000 0.524 32 A N 0.564 123.476 122.820 0.154 0.000 2.310 32 A HA 0.610 4.929 4.320 -0.001 0.000 0.299 32 A C 1.449 179.072 177.584 0.064 0.000 1.147 32 A CA 0.173 52.266 52.037 0.093 0.000 0.818 32 A CB 0.503 19.560 19.000 0.095 0.000 1.096 32 A HN 0.452 nan 8.150 nan 0.000 0.495 33 G N 0.328 109.140 108.800 0.019 0.000 2.662 33 G HA2 0.503 4.462 3.960 -0.001 0.000 0.212 33 G HA3 0.503 4.462 3.960 -0.001 0.000 0.212 33 G C 0.418 175.363 174.900 0.074 0.000 1.141 33 G CA 1.048 46.173 45.100 0.043 0.000 0.797 33 G HN 1.778 nan 8.290 nan 0.000 0.531 34 A N -0.912 121.918 122.820 0.016 0.000 2.567 34 A HA 0.654 4.974 4.320 -0.001 0.000 0.291 34 A C -1.908 175.678 177.584 0.004 0.000 1.048 34 A CA -0.643 51.426 52.037 0.054 0.000 0.661 34 A CB 0.486 19.539 19.000 0.088 0.000 1.288 34 A HN 0.164 nan 8.150 nan 0.000 0.424 35 I N 0.400 120.989 120.570 0.031 0.000 2.647 35 I HA 0.426 4.595 4.170 -0.001 0.000 0.295 35 I C -0.446 175.666 176.117 -0.009 0.000 1.078 35 I CA -0.380 60.905 61.300 -0.024 0.000 1.048 35 I CB 2.354 40.296 38.000 -0.097 0.000 1.239 35 I HN 0.712 nan 8.210 nan 0.000 0.421 36 E N 4.679 124.865 120.200 -0.023 0.000 2.151 36 E HA 0.452 4.801 4.350 -0.001 0.000 0.275 36 E C -1.402 175.132 176.600 -0.109 0.000 0.936 36 E CA -0.838 55.575 56.400 0.022 0.000 0.777 36 E CB 2.669 32.461 29.700 0.153 0.000 1.108 36 E HN 0.219 nan 8.360 nan 0.000 0.401 37 L N 3.027 124.203 121.223 -0.080 0.000 2.316 37 L HA 0.484 4.823 4.340 -0.001 0.000 0.280 37 L C -0.251 176.577 176.870 -0.069 0.000 1.006 37 L CA -0.211 54.530 54.840 -0.164 0.000 0.836 37 L CB 1.326 43.323 42.059 -0.105 0.000 1.221 37 L HN 0.522 nan 8.230 nan 0.000 0.418 38 G N 5.654 114.377 108.800 -0.130 0.000 2.356 38 G HA2 0.506 4.466 3.960 -0.001 0.000 0.298 38 G HA3 0.506 4.466 3.960 -0.001 0.000 0.298 38 G C -0.454 174.390 174.900 -0.093 0.000 1.145 38 G CA -0.557 44.611 45.100 0.112 0.000 0.850 38 G HN 0.622 nan 8.290 nan 0.000 0.487 39 I N 4.145 124.684 120.570 -0.052 0.000 2.325 39 I HA 0.209 4.379 4.170 -0.001 0.000 0.291 39 I C -1.692 174.227 176.117 -0.330 0.000 1.019 39 I CA -1.975 59.206 61.300 -0.199 0.000 1.302 39 I CB 1.964 39.989 38.000 0.041 0.000 1.401 39 I HN 0.283 nan 8.210 nan 0.000 0.485 40 P HA 0.062 nan 4.420 nan 0.000 0.268 40 P C -1.035 176.251 177.300 -0.024 0.000 1.205 40 P CA 0.164 62.837 63.100 -0.712 0.000 0.771 40 P CB 0.791 32.110 31.700 -0.635 0.000 0.858 41 F N 1.959 121.964 119.950 0.092 0.000 2.588 41 F HA 0.253 4.779 4.527 -0.001 0.000 0.310 41 F C 1.466 177.326 175.800 0.100 0.000 1.082 41 F CA -0.626 57.428 58.000 0.091 0.000 0.929 41 F CB 1.722 40.709 39.000 -0.022 0.000 1.254 41 F HN 0.334 nan 8.300 nan 0.000 0.455 42 S N 1.136 116.399 115.700 -0.729 0.000 2.402 42 S HA -0.174 4.295 4.470 -0.001 0.000 0.233 42 S C 0.100 174.396 174.600 -0.507 0.000 1.030 42 S CA 1.761 59.625 58.200 -0.560 0.000 1.003 42 S CB -0.557 62.292 63.200 -0.584 0.000 0.813 42 S HN 0.666 nan 8.310 nan 0.000 0.477 43 D N 2.058 121.939 120.400 -0.864 0.000 2.613 43 D HA 0.284 4.923 4.640 -0.001 0.000 0.312 43 D C -2.732 173.423 176.300 -0.242 0.000 1.202 43 D CA -1.211 52.576 54.000 -0.355 0.000 0.825 43 D CB 1.346 41.990 40.800 -0.260 0.000 1.113 43 D HN 0.284 nan 8.370 nan 0.000 0.502 44 P HA 0.058 nan 4.420 nan 0.000 0.225 44 P C 1.101 178.374 177.300 -0.046 0.000 1.768 44 P CA -0.122 62.742 63.100 -0.395 0.000 0.943 44 P CB -0.462 30.949 31.700 -0.482 0.000 1.936 45 I N -2.251 118.342 120.570 0.038 0.000 2.850 45 I HA -0.081 4.089 4.170 -0.001 0.000 0.266 45 I C 1.516 177.705 176.117 0.121 0.000 1.257 45 I CA 1.023 62.375 61.300 0.087 0.000 1.465 45 I CB -0.482 37.571 38.000 0.087 0.000 1.091 45 I HN -0.024 nan 8.210 nan 0.000 0.467 46 A N 0.262 123.224 122.820 0.236 0.000 2.178 46 A HA 0.121 4.440 4.320 -0.001 0.000 0.211 46 A C 0.780 178.394 177.584 0.050 0.000 1.157 46 A CA 0.146 52.259 52.037 0.127 0.000 0.780 46 A CB -0.289 18.768 19.000 0.095 0.000 0.828 46 A HN 0.433 nan 8.150 nan 0.000 0.476 47 D N -0.268 120.158 120.400 0.043 0.000 2.294 47 D HA 0.424 5.063 4.640 -0.001 0.000 0.250 47 D C 0.496 176.750 176.300 -0.077 0.000 1.058 47 D CA 0.182 54.148 54.000 -0.057 0.000 0.950 47 D CB 1.475 42.189 40.800 -0.143 0.000 1.158 47 D HN 0.194 nan 8.370 nan 0.000 0.453 48 G N 0.090 108.837 108.800 -0.087 0.000 2.599 48 G HA2 0.024 3.983 3.960 -0.001 0.000 0.264 48 G HA3 0.024 3.983 3.960 -0.001 0.000 0.264 48 G C 0.963 175.808 174.900 -0.092 0.000 1.200 48 G CA -0.252 44.803 45.100 -0.075 0.000 0.896 48 G HN 0.454 nan 8.290 nan 0.000 0.536 49 K N -0.773 119.584 120.400 -0.070 0.000 2.052 49 K HA -0.193 4.126 4.320 -0.001 0.000 0.215 49 K C 2.550 179.098 176.600 -0.087 0.000 1.053 49 K CA 2.376 58.622 56.287 -0.068 0.000 0.934 49 K CB -0.484 31.993 32.500 -0.039 0.000 0.717 49 K HN 0.508 nan 8.250 nan 0.000 0.450 50 T N 1.502 116.019 114.554 -0.063 0.000 2.622 50 T HA -0.150 4.200 4.350 -0.001 0.000 0.266 50 T C 1.900 176.561 174.700 -0.065 0.000 1.047 50 T CA 1.814 63.884 62.100 -0.050 0.000 1.159 50 T CB -0.247 68.608 68.868 -0.021 0.000 0.863 50 T HN 0.216 nan 8.240 nan 0.000 0.422 51 I N 1.169 121.699 120.570 -0.068 0.000 2.264 51 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 51 I C 2.891 178.912 176.117 -0.159 0.000 1.111 51 I CA 1.288 62.561 61.300 -0.043 0.000 1.382 51 I CB -0.518 37.427 38.000 -0.092 0.000 1.060 51 I HN 0.357 nan 8.210 nan 0.000 0.418 52 Q N 0.658 120.270 119.800 -0.314 0.000 2.061 52 Q HA -0.266 4.074 4.340 -0.001 0.000 0.204 52 Q C 2.050 177.512 176.000 -0.897 0.000 0.984 52 Q CA 1.694 57.131 55.803 -0.611 0.000 0.846 52 Q CB -0.241 28.200 28.738 -0.496 0.000 0.902 52 Q HN 0.587 nan 8.270 nan 0.000 0.421 53 E N 0.439 120.328 120.200 -0.518 0.000 2.209 53 E HA -0.163 4.187 4.350 -0.001 0.000 0.196 53 E C 2.167 178.684 176.600 -0.138 0.000 0.993 53 E CA 1.307 57.517 56.400 -0.317 0.000 0.819 53 E CB -0.025 29.625 29.700 -0.083 0.000 0.745 53 E HN 0.324 nan 8.360 nan 0.000 0.477 54 S N -0.117 115.542 115.700 -0.067 0.000 2.406 54 S HA -0.146 4.324 4.470 -0.001 0.000 0.228 54 S C 1.784 176.434 174.600 0.083 0.000 1.020 54 S CA 0.685 58.914 58.200 0.048 0.000 0.965 54 S CB -0.392 62.876 63.200 0.113 0.000 0.798 54 S HN 0.378 nan 8.310 nan 0.000 0.488 55 H N -0.065 118.929 119.070 -0.127 0.000 2.357 55 H HA -0.053 4.503 4.556 -0.001 0.000 0.301 55 H C 1.879 177.262 175.328 0.092 0.000 1.082 55 H CA 1.851 57.868 56.048 -0.052 0.000 1.342 55 H CB -0.261 29.458 29.762 -0.073 0.000 1.389 55 H HN 0.584 nan 8.280 nan 0.000 0.511 56 Y N 0.820 121.191 120.300 0.117 0.000 2.145 56 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 56 Y C 2.881 178.802 175.900 0.037 0.000 1.145 56 Y CA 0.275 58.403 58.100 0.046 0.000 1.148 56 Y CB -0.079 38.395 38.460 0.023 0.000 0.981 56 Y HN 0.082 nan 8.280 nan 0.000 0.507 57 R N 0.432 121.050 120.500 0.197 0.000 2.082 57 R HA -0.201 4.139 4.340 -0.001 0.000 0.234 57 R C 2.654 179.012 176.300 0.097 0.000 1.136 57 R CA 1.235 57.406 56.100 0.119 0.000 0.935 57 R CB -0.803 29.549 30.300 0.087 0.000 0.842 57 R HN 0.324 nan 8.270 nan 0.000 0.430 58 A N 1.383 124.247 122.820 0.073 0.000 1.892 58 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 58 A C 2.259 179.916 177.584 0.122 0.000 1.188 58 A CA 1.461 53.532 52.037 0.056 0.000 0.631 58 A CB -0.705 18.240 19.000 -0.091 0.000 0.822 58 A HN 0.218 nan 8.150 nan 0.000 0.447 59 L N -1.085 120.209 121.223 0.119 0.000 2.027 59 L HA -0.170 4.169 4.340 -0.001 0.000 0.206 59 L C 2.621 179.552 176.870 0.100 0.000 1.074 59 L CA 1.329 56.254 54.840 0.140 0.000 0.745 59 L CB -0.389 41.743 42.059 0.122 0.000 0.898 59 L HN 0.241 nan 8.230 nan 0.000 0.433 60 K N 0.439 120.889 120.400 0.084 0.000 2.103 60 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 60 K C 1.484 178.114 176.600 0.049 0.000 1.048 60 K CA 1.396 57.715 56.287 0.053 0.000 0.930 60 K CB -0.646 31.885 32.500 0.050 0.000 0.716 60 K HN 0.514 nan 8.250 nan 0.000 0.444 61 N N -0.076 118.662 118.700 0.063 0.000 2.515 61 N HA -0.019 4.721 4.740 -0.001 0.000 0.191 61 N C 0.446 175.985 175.510 0.048 0.000 1.182 61 N CA 0.348 53.428 53.050 0.051 0.000 0.879 61 N CB 0.266 38.787 38.487 0.056 0.000 0.984 61 N HN 0.286 nan 8.380 nan 0.000 0.453 62 G N 1.561 110.398 108.800 0.062 0.000 2.149 62 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.235 62 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.235 62 G C -0.047 174.880 174.900 0.044 0.000 1.018 62 G CA -0.495 44.628 45.100 0.039 0.000 0.728 62 G HN 0.412 nan 8.290 nan 0.000 0.508 63 F N 1.517 121.456 119.950 -0.018 0.000 2.607 63 F HA 0.502 5.028 4.527 -0.001 0.000 0.374 63 F C 0.435 176.228 175.800 -0.012 0.000 1.104 63 F CA 0.037 58.023 58.000 -0.023 0.000 1.296 63 F CB 0.616 39.606 39.000 -0.017 0.000 1.085 63 F HN -0.005 nan 8.300 nan 0.000 0.584 64 K N 7.866 127.597 120.400 -1.114 0.000 2.345 64 K HA 0.188 4.508 4.320 -0.001 0.000 0.255 64 K C 0.419 176.350 176.600 -1.115 0.000 0.934 64 K CA -0.769 55.064 56.287 -0.757 0.000 0.801 64 K CB 1.830 34.095 32.500 -0.391 0.000 1.137 64 K HN 0.743 nan 8.250 nan 0.000 0.424 65 L N 3.537 124.500 121.223 -0.433 0.000 2.064 65 L HA -0.310 4.030 4.340 -0.001 0.000 0.234 65 L C 1.725 178.505 176.870 -0.150 0.000 1.103 65 L CA 2.173 56.975 54.840 -0.063 0.000 0.824 65 L CB -0.183 41.953 42.059 0.128 0.000 0.919 65 L HN 0.638 nan 8.230 nan 0.000 0.447 66 R N -0.506 119.941 120.500 -0.089 0.000 2.357 66 R HA -0.087 4.252 4.340 -0.001 0.000 0.202 66 R C 1.855 178.161 176.300 0.010 0.000 1.047 66 R CA 0.808 56.934 56.100 0.043 0.000 1.034 66 R CB -0.288 30.161 30.300 0.248 0.000 0.875 66 R HN 0.622 nan 8.270 nan 0.000 0.473 67 E N 0.572 120.656 120.200 -0.193 0.000 2.338 67 E HA -0.117 4.232 4.350 -0.001 0.000 0.197 67 E C 1.834 178.523 176.600 0.147 0.000 1.007 67 E CA 0.732 57.080 56.400 -0.086 0.000 0.849 67 E CB 0.087 29.587 29.700 -0.334 0.000 0.774 67 E HN 0.352 nan 8.360 nan 0.000 0.506 68 A N 0.609 123.476 122.820 0.079 0.000 1.898 68 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 68 A C 1.665 179.282 177.584 0.056 0.000 1.181 68 A CA 0.978 53.067 52.037 0.087 0.000 0.620 68 A CB -0.500 18.472 19.000 -0.047 0.000 0.819 68 A HN 0.164 nan 8.150 nan 0.000 0.442 69 F N -2.084 117.970 119.950 0.174 0.000 2.234 69 F HA -0.044 4.483 4.527 -0.001 0.000 0.299 69 F C 1.958 177.846 175.800 0.147 0.000 1.087 69 F CA 0.188 58.252 58.000 0.107 0.000 1.340 69 F CB -0.962 38.067 39.000 0.048 0.000 1.031 69 F HN 0.579 nan 8.300 nan 0.000 0.500 70 W N 1.137 122.545 121.300 0.181 0.000 2.358 70 W HA -0.150 4.510 4.660 -0.001 0.000 0.303 70 W C 2.049 178.630 176.519 0.104 0.000 1.208 70 W CA 1.759 59.172 57.345 0.114 0.000 1.274 70 W CB -0.291 29.207 29.460 0.063 0.000 1.138 70 W HN -0.032 nan 8.180 nan 0.000 0.515 71 I N -0.182 120.654 120.570 0.444 0.000 2.202 71 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 71 I C 2.162 178.332 176.117 0.089 0.000 1.091 71 I CA 1.310 62.765 61.300 0.259 0.000 1.368 71 I CB -1.071 37.103 38.000 0.290 0.000 1.058 71 I HN -0.163 nan 8.210 nan 0.000 0.410 72 V N 1.041 121.037 119.914 0.137 0.000 2.295 72 V HA -0.308 3.811 4.120 -0.001 0.000 0.246 72 V C 2.539 178.711 176.094 0.129 0.000 1.049 72 V CA 1.990 64.387 62.300 0.161 0.000 1.024 72 V CB -0.720 31.216 31.823 0.188 0.000 0.648 72 V HN 0.399 nan 8.190 nan 0.000 0.447 73 K N 0.223 120.653 120.400 0.050 0.000 2.063 73 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 73 K C 2.161 178.696 176.600 -0.109 0.000 1.048 73 K CA 1.706 57.972 56.287 -0.035 0.000 0.928 73 K CB -0.345 32.114 32.500 -0.069 0.000 0.713 73 K HN 0.442 nan 8.250 nan 0.000 0.442 74 A N 0.426 123.100 122.820 -0.245 0.000 1.898 74 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 74 A C 1.979 179.561 177.584 -0.003 0.000 1.181 74 A CA 1.164 53.041 52.037 -0.266 0.000 0.620 74 A CB -0.767 17.849 19.000 -0.640 0.000 0.819 74 A HN 0.498 nan 8.150 nan 0.000 0.442 75 F N 0.781 120.668 119.950 -0.104 0.000 2.134 75 F HA -0.153 4.374 4.527 -0.001 0.000 0.299 75 F C 2.315 178.145 175.800 0.049 0.000 1.097 75 F CA 1.619 59.602 58.000 -0.028 0.000 1.264 75 F CB -0.134 38.849 39.000 -0.027 0.000 1.001 75 F HN 0.050 nan 8.300 nan 0.000 0.479 76 R N 0.704 121.196 120.500 -0.013 0.000 2.159 76 R HA -0.112 4.227 4.340 -0.001 0.000 0.237 76 R C 2.133 178.350 176.300 -0.139 0.000 1.131 76 R CA 1.127 57.163 56.100 -0.107 0.000 0.982 76 R CB -0.645 29.646 30.300 -0.015 0.000 0.868 76 R HN 0.409 nan 8.270 nan 0.000 0.453 77 R N -0.848 119.598 120.500 -0.090 0.000 2.280 77 R HA -0.068 4.271 4.340 -0.001 0.000 0.207 77 R C 0.901 177.003 176.300 -0.331 0.000 1.043 77 R CA 0.983 56.974 56.100 -0.182 0.000 1.006 77 R CB -0.045 30.135 30.300 -0.199 0.000 0.885 77 R HN 0.410 nan 8.270 nan 0.000 0.467 78 H N -2.133 116.778 119.070 -0.265 0.000 3.017 78 H HA 0.277 4.833 4.556 -0.001 0.000 0.255 78 H C 0.006 175.129 175.328 -0.342 0.000 0.990 78 H CA -0.002 55.889 56.048 -0.261 0.000 1.205 78 H CB 0.998 30.621 29.762 -0.232 0.000 1.460 78 H HN -0.081 nan 8.280 nan 0.000 0.478 79 S N -0.520 114.934 115.700 -0.410 0.000 2.588 79 S HA 0.426 4.895 4.470 -0.001 0.000 0.275 79 S C 0.050 174.461 174.600 -0.315 0.000 1.130 79 S CA -0.196 57.743 58.200 -0.434 0.000 0.855 79 S CB 1.200 63.970 63.200 -0.717 0.000 1.116 79 S HN 0.193 nan 8.310 nan 0.000 0.472 80 S N 0.938 116.550 115.700 -0.146 0.000 2.650 80 S HA 0.256 4.726 4.470 -0.001 0.000 0.240 80 S C 0.191 174.812 174.600 0.034 0.000 1.007 80 S CA -0.347 57.824 58.200 -0.048 0.000 0.984 80 S CB -0.105 63.074 63.200 -0.035 0.000 0.910 80 S HN 0.629 nan 8.310 nan 0.000 0.509 81 T N 5.519 120.119 114.554 0.077 0.000 2.908 81 T HA 0.201 4.551 4.350 -0.001 0.000 0.301 81 T C -2.576 172.245 174.700 0.201 0.000 1.019 81 T CA -0.249 61.951 62.100 0.166 0.000 1.152 81 T CB 0.154 69.180 68.868 0.264 0.000 0.966 81 T HN 0.213 nan 8.240 nan 0.000 0.540 82 P HA 0.146 nan 4.420 nan 0.000 0.262 82 P C -0.510 176.897 177.300 0.179 0.000 1.182 82 P CA 0.247 63.446 63.100 0.165 0.000 0.761 82 P CB 0.303 32.107 31.700 0.174 0.000 0.795 83 I N 3.170 123.841 120.570 0.167 0.000 2.433 83 I HA 0.287 4.457 4.170 -0.001 0.000 0.292 83 I C -0.525 175.672 176.117 0.133 0.000 1.001 83 I CA -0.966 60.417 61.300 0.139 0.000 1.119 83 I CB 2.094 40.178 38.000 0.139 0.000 1.289 83 I HN -0.043 nan 8.210 nan 0.000 0.438 84 V N 6.960 126.948 119.914 0.122 0.000 2.378 84 V HA 0.298 4.418 4.120 -0.001 0.000 0.288 84 V C -0.246 175.900 176.094 0.088 0.000 1.016 84 V CA -0.675 61.695 62.300 0.117 0.000 0.840 84 V CB 1.807 33.720 31.823 0.150 0.000 0.994 84 V HN 0.397 nan 8.190 nan 0.000 0.431 85 L N 5.798 127.081 121.223 0.100 0.000 2.319 85 L HA 0.501 4.841 4.340 -0.001 0.000 0.280 85 L C -0.102 176.837 176.870 0.116 0.000 1.099 85 L CA 0.472 55.379 54.840 0.111 0.000 0.828 85 L CB 0.985 43.139 42.059 0.157 0.000 1.150 85 L HN 0.761 nan 8.230 nan 0.000 0.442 86 M N 4.981 124.653 119.600 0.119 0.000 2.205 86 M HA 0.532 5.012 4.480 -0.001 0.000 0.344 86 M C -0.613 175.763 176.300 0.126 0.000 1.085 86 M CA 0.057 55.429 55.300 0.120 0.000 1.001 86 M CB 1.293 34.013 32.600 0.199 0.000 1.626 86 M HN 0.723 nan 8.290 nan 0.000 0.442 87 T N 2.757 117.346 114.554 0.059 0.000 2.802 87 T HA 0.464 4.814 4.350 -0.001 0.000 0.311 87 T C -1.671 172.972 174.700 -0.094 0.000 1.405 87 T CA -0.442 61.697 62.100 0.065 0.000 1.016 87 T CB 0.831 69.751 68.868 0.087 0.000 1.352 87 T HN 0.544 nan 8.240 nan 0.000 0.498 88 Y N 1.296 121.505 120.300 -0.151 0.000 2.326 88 Y HA 0.373 4.923 4.550 -0.001 0.000 0.324 88 Y C 1.125 176.857 175.900 -0.280 0.000 1.291 88 Y CA -0.303 57.625 58.100 -0.287 0.000 1.348 88 Y CB 0.424 38.482 38.460 -0.670 0.000 1.294 88 Y HN 0.780 nan 8.280 nan 0.000 0.525 89 Y N 1.332 121.490 120.300 -0.236 0.000 2.293 89 Y HA -0.229 4.320 4.550 -0.001 0.000 0.291 89 Y C 2.111 177.919 175.900 -0.153 0.000 1.137 89 Y CA 1.649 59.621 58.100 -0.213 0.000 1.202 89 Y CB -0.507 37.840 38.460 -0.190 0.000 0.990 89 Y HN 0.820 nan 8.280 nan 0.000 0.537 90 N N 0.008 118.571 118.700 -0.229 0.000 2.036 90 N HA -0.208 4.532 4.740 -0.001 0.000 0.199 90 N C -0.930 174.486 175.510 -0.156 0.000 1.036 90 N CA 2.652 55.615 53.050 -0.146 0.000 0.870 90 N CB -1.156 37.301 38.487 -0.050 0.000 1.055 90 N HN 0.179 nan 8.380 nan 0.000 0.436 91 P HA -0.123 nan 4.420 nan 0.000 0.215 91 P C 1.353 178.439 177.300 -0.357 0.000 1.157 91 P CA 1.278 64.275 63.100 -0.171 0.000 0.874 91 P CB -0.012 31.610 31.700 -0.129 0.000 0.790 92 I N -2.536 117.691 120.570 -0.572 0.000 2.163 92 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 92 I C 2.436 178.314 176.117 -0.398 0.000 1.085 92 I CA 1.548 62.429 61.300 -0.699 0.000 1.347 92 I CB -0.698 36.994 38.000 -0.513 0.000 1.044 92 I HN -0.059 nan 8.210 nan 0.000 0.408 93 Y N 2.122 122.003 120.300 -0.698 0.000 2.128 93 Y HA -0.265 4.285 4.550 -0.001 0.000 0.284 93 Y C 2.722 178.477 175.900 -0.240 0.000 1.154 93 Y CA 1.663 59.414 58.100 -0.580 0.000 1.149 93 Y CB -0.383 37.648 38.460 -0.716 0.000 0.976 93 Y HN 0.012 nan 8.280 nan 0.000 0.505 94 R N -0.482 119.866 120.500 -0.254 0.000 2.092 94 R HA -0.051 4.288 4.340 -0.001 0.000 0.231 94 R C 2.331 178.535 176.300 -0.160 0.000 1.119 94 R CA 1.084 57.047 56.100 -0.229 0.000 0.970 94 R CB -0.556 29.698 30.300 -0.077 0.000 0.864 94 R HN 0.376 nan 8.270 nan 0.000 0.440 95 A N 0.693 123.451 122.820 -0.103 0.000 2.167 95 A HA 0.225 4.545 4.320 -0.001 0.000 0.214 95 A C 0.759 178.352 177.584 0.015 0.000 1.151 95 A CA 0.785 52.822 52.037 0.000 0.000 0.735 95 A CB 0.011 19.077 19.000 0.111 0.000 0.802 95 A HN 0.429 nan 8.150 nan 0.000 0.467 96 G N -1.357 107.412 108.800 -0.051 0.000 3.421 96 G HA2 0.016 3.975 3.960 -0.001 0.000 0.686 96 G HA3 0.016 3.975 3.960 -0.001 0.000 0.686 96 G C 0.312 175.268 174.900 0.092 0.000 1.056 96 G CA -0.411 44.684 45.100 -0.009 0.000 0.891 96 G HN 0.635 nan 8.290 nan 0.000 0.514 97 V N 4.172 124.151 119.914 0.109 0.000 2.217 97 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 97 V C 3.040 179.262 176.094 0.213 0.000 1.050 97 V CA 2.933 65.366 62.300 0.223 0.000 1.007 97 V CB -0.742 31.241 31.823 0.267 0.000 0.639 97 V HN 0.914 nan 8.190 nan 0.000 0.452 98 R N 0.095 120.667 120.500 0.119 0.000 2.117 98 R HA -0.215 4.124 4.340 -0.001 0.000 0.243 98 R C 2.212 178.556 176.300 0.073 0.000 1.143 98 R CA 2.073 58.214 56.100 0.069 0.000 0.968 98 R CB -0.393 29.924 30.300 0.028 0.000 0.863 98 R HN 0.644 nan 8.270 nan 0.000 0.444 99 N N -0.085 118.669 118.700 0.091 0.000 2.120 99 N HA -0.202 4.537 4.740 -0.001 0.000 0.188 99 N C 1.615 177.192 175.510 0.112 0.000 1.024 99 N CA 1.355 54.451 53.050 0.076 0.000 0.852 99 N CB -0.392 38.144 38.487 0.081 0.000 1.003 99 N HN 0.181 nan 8.380 nan 0.000 0.424 100 F N 2.161 122.146 119.950 0.059 0.000 2.084 100 F HA -0.033 4.493 4.527 -0.001 0.000 0.296 100 F C 2.280 178.141 175.800 0.101 0.000 1.111 100 F CA 0.992 59.070 58.000 0.130 0.000 1.224 100 F CB -0.468 38.645 39.000 0.188 0.000 0.991 100 F HN -0.098 nan 8.300 nan 0.000 0.471 101 L N -0.157 121.173 121.223 0.179 0.000 2.012 101 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 101 L C 2.795 179.612 176.870 -0.087 0.000 1.073 101 L CA 1.301 56.164 54.840 0.039 0.000 0.748 101 L CB -1.365 40.724 42.059 0.051 0.000 0.891 101 L HN 0.249 nan 8.230 nan 0.000 0.431 102 A N -0.129 122.645 122.820 -0.077 0.000 1.883 102 A HA -0.294 4.025 4.320 -0.001 0.000 0.217 102 A C 2.263 179.725 177.584 -0.203 0.000 1.186 102 A CA 2.113 54.084 52.037 -0.109 0.000 0.624 102 A CB -0.628 18.326 19.000 -0.077 0.000 0.822 102 A HN 0.485 nan 8.150 nan 0.000 0.444 103 E N -0.410 119.609 120.200 -0.303 0.000 2.110 103 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 103 E C 2.146 178.272 176.600 -0.789 0.000 0.988 103 E CA 0.993 57.063 56.400 -0.549 0.000 0.804 103 E CB -0.250 29.054 29.700 -0.660 0.000 0.745 103 E HN 0.562 nan 8.360 nan 0.000 0.458 104 A N 1.112 123.531 122.820 -0.668 0.000 1.902 104 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 104 A C 2.082 179.566 177.584 -0.166 0.000 1.181 104 A CA 1.893 53.726 52.037 -0.340 0.000 0.623 104 A CB -0.444 18.485 19.000 -0.118 0.000 0.818 104 A HN 0.110 nan 8.150 nan 0.000 0.443 105 K N 0.278 120.589 120.400 -0.149 0.000 2.026 105 K HA -0.027 4.292 4.320 -0.001 0.000 0.208 105 K C 2.015 178.557 176.600 -0.096 0.000 1.048 105 K CA 1.802 58.038 56.287 -0.085 0.000 0.929 105 K CB -0.696 31.759 32.500 -0.076 0.000 0.713 105 K HN 0.319 nan 8.250 nan 0.000 0.439 106 A N 0.258 122.988 122.820 -0.150 0.000 1.940 106 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 106 A C 2.166 179.680 177.584 -0.116 0.000 1.176 106 A CA 2.487 54.443 52.037 -0.136 0.000 0.631 106 A CB -1.070 17.828 19.000 -0.171 0.000 0.814 106 A HN 0.569 nan 8.150 nan 0.000 0.446 107 S N -2.248 113.364 115.700 -0.146 0.000 2.481 107 S HA 0.336 4.806 4.470 -0.001 0.000 0.231 107 S C 1.406 176.017 174.600 0.018 0.000 0.996 107 S CA 1.263 59.433 58.200 -0.049 0.000 0.942 107 S CB -0.132 63.083 63.200 0.024 0.000 0.768 107 S HN 1.929 nan 8.310 nan 0.000 0.520 108 G N -0.067 108.740 108.800 0.011 0.000 2.183 108 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.168 108 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.168 108 G C -0.079 174.865 174.900 0.074 0.000 1.008 108 G CA -0.238 44.887 45.100 0.042 0.000 0.677 108 G HN 0.559 nan 8.290 nan 0.000 0.498 109 V N 1.604 121.565 119.914 0.077 0.000 2.637 109 V HA 0.271 4.391 4.120 -0.001 0.000 0.296 109 V C 1.019 177.156 176.094 0.072 0.000 1.046 109 V CA 0.771 63.129 62.300 0.096 0.000 1.066 109 V CB 1.379 33.270 31.823 0.113 0.000 0.968 109 V HN 0.302 nan 8.190 nan 0.000 0.483 110 D N 2.468 122.921 120.400 0.088 0.000 2.379 110 D HA 0.215 4.855 4.640 -0.001 0.000 0.218 110 D C 0.707 177.052 176.300 0.076 0.000 1.006 110 D CA 0.968 55.015 54.000 0.078 0.000 0.893 110 D CB 1.142 42.001 40.800 0.098 0.000 1.019 110 D HN 0.693 nan 8.370 nan 0.000 0.503 111 G N 0.286 109.140 108.800 0.089 0.000 2.725 111 G HA2 0.654 4.614 3.960 -0.001 0.000 0.288 111 G HA3 0.654 4.614 3.960 -0.001 0.000 0.288 111 G C -1.682 173.260 174.900 0.070 0.000 1.399 111 G CA -0.507 44.632 45.100 0.066 0.000 0.859 111 G HN 0.070 nan 8.290 nan 0.000 0.479 112 I N -0.534 120.064 120.570 0.046 0.000 2.827 112 I HA 0.639 4.808 4.170 -0.001 0.000 0.298 112 I C -1.963 174.147 176.117 -0.011 0.000 1.235 112 I CA -1.165 60.185 61.300 0.082 0.000 1.021 112 I CB 2.388 40.516 38.000 0.213 0.000 1.259 112 I HN 0.516 nan 8.210 nan 0.000 0.427 113 L N 8.246 129.452 121.223 -0.028 0.000 2.372 113 L HA 0.553 4.893 4.340 -0.001 0.000 0.273 113 L C -1.493 175.298 176.870 -0.131 0.000 0.989 113 L CA -0.353 54.409 54.840 -0.131 0.000 0.841 113 L CB 1.627 43.625 42.059 -0.102 0.000 1.225 113 L HN 0.317 nan 8.230 nan 0.000 0.414 114 V N 6.772 126.537 119.914 -0.248 0.000 2.304 114 V HA 0.126 4.245 4.120 -0.001 0.000 0.262 114 V C 1.415 177.325 176.094 -0.306 0.000 1.061 114 V CA -0.264 61.870 62.300 -0.278 0.000 0.872 114 V CB 0.831 32.394 31.823 -0.434 0.000 1.077 114 V HN 0.784 nan 8.190 nan 0.000 0.480 115 V N 3.443 123.155 119.914 -0.336 0.000 2.313 115 V HA -0.223 3.897 4.120 -0.001 0.000 0.253 115 V C 1.620 177.543 176.094 -0.285 0.000 1.070 115 V CA 2.542 64.618 62.300 -0.373 0.000 1.057 115 V CB -0.280 31.105 31.823 -0.730 0.000 0.653 115 V HN 1.133 nan 8.190 nan 0.000 0.450 116 D N -1.090 119.147 120.400 -0.272 0.000 2.788 116 D HA 0.133 4.772 4.640 -0.001 0.000 0.289 116 D C 0.142 176.323 176.300 -0.198 0.000 1.340 116 D CA -0.611 53.301 54.000 -0.146 0.000 0.831 116 D CB -0.144 40.649 40.800 -0.013 0.000 1.103 116 D HN 0.303 nan 8.370 nan 0.000 0.476 117 L N 1.972 123.014 121.223 -0.302 0.000 2.654 117 L HA 0.204 4.543 4.340 -0.001 0.000 0.271 117 L C -2.300 174.346 176.870 -0.372 0.000 1.169 117 L CA -0.874 53.659 54.840 -0.511 0.000 0.947 117 L CB -0.067 41.681 42.059 -0.518 0.000 1.232 117 L HN -0.148 nan 8.230 nan 0.000 0.486 118 P HA -0.033 nan 4.420 nan 0.000 0.266 118 P C 0.939 178.142 177.300 -0.162 0.000 1.215 118 P CA -0.032 62.897 63.100 -0.285 0.000 0.763 118 P CB 0.977 32.444 31.700 -0.388 0.000 0.806 119 V N 4.865 124.744 119.914 -0.058 0.000 2.439 119 V HA -0.284 3.836 4.120 -0.001 0.000 0.253 119 V C 1.654 177.802 176.094 0.091 0.000 1.074 119 V CA 1.853 64.163 62.300 0.018 0.000 1.076 119 V CB -1.155 30.682 31.823 0.023 0.000 0.664 119 V HN 0.489 nan 8.190 nan 0.000 0.461 120 F N 1.028 120.914 119.950 -0.106 0.000 2.202 120 F HA -0.171 4.355 4.527 -0.001 0.000 0.301 120 F C 2.154 178.006 175.800 0.086 0.000 1.082 120 F CA 2.354 60.319 58.000 -0.058 0.000 1.313 120 F CB -0.478 38.425 39.000 -0.161 0.000 1.024 120 F HN 0.454 nan 8.300 nan 0.000 0.495 121 H N -1.575 117.456 119.070 -0.067 0.000 2.575 121 H HA 0.285 4.840 4.556 -0.001 0.000 0.267 121 H C 2.204 177.518 175.328 -0.023 0.000 0.966 121 H CA 0.132 56.107 56.048 -0.123 0.000 1.165 121 H CB 0.204 29.875 29.762 -0.151 0.000 1.433 121 H HN 0.283 nan 8.280 nan 0.000 0.544 122 A N 2.052 124.939 122.820 0.111 0.000 1.869 122 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 122 A C 2.148 179.865 177.584 0.221 0.000 1.203 122 A CA 1.627 53.770 52.037 0.177 0.000 0.638 122 A CB -0.210 18.871 19.000 0.134 0.000 0.831 122 A HN 0.156 nan 8.150 nan 0.000 0.450 123 K N -0.582 119.890 120.400 0.119 0.000 1.987 123 K HA -0.219 4.100 4.320 -0.001 0.000 0.216 123 K C 2.013 178.670 176.600 0.094 0.000 1.051 123 K CA 1.841 58.180 56.287 0.086 0.000 0.942 123 K CB -0.806 31.714 32.500 0.033 0.000 0.722 123 K HN 0.783 nan 8.250 nan 0.000 0.444 124 E N -0.195 120.046 120.200 0.070 0.000 2.160 124 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 124 E C 2.003 178.662 176.600 0.098 0.000 0.991 124 E CA 0.798 57.230 56.400 0.052 0.000 0.810 124 E CB -0.154 29.552 29.700 0.009 0.000 0.742 124 E HN 0.229 nan 8.360 nan 0.000 0.466 125 F N 1.509 121.489 119.950 0.050 0.000 2.102 125 F HA -0.212 4.315 4.527 -0.001 0.000 0.298 125 F C 2.581 178.439 175.800 0.096 0.000 1.105 125 F CA 2.253 60.305 58.000 0.086 0.000 1.239 125 F CB -0.775 38.285 39.000 0.099 0.000 0.991 125 F HN 0.101 nan 8.300 nan 0.000 0.474 126 T N -2.366 112.263 114.554 0.125 0.000 2.821 126 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 126 T C 1.726 176.398 174.700 -0.047 0.000 1.046 126 T CA 1.586 63.719 62.100 0.055 0.000 1.139 126 T CB -0.657 68.333 68.868 0.203 0.000 0.871 126 T HN 0.473 nan 8.240 nan 0.000 0.454 127 E N 0.898 121.083 120.200 -0.025 0.000 2.072 127 E HA 0.022 4.372 4.350 -0.001 0.000 0.191 127 E C 2.198 178.754 176.600 -0.073 0.000 0.985 127 E CA 1.209 57.588 56.400 -0.034 0.000 0.801 127 E CB -0.304 29.389 29.700 -0.013 0.000 0.750 127 E HN 0.551 nan 8.360 nan 0.000 0.452 128 I N 1.076 121.579 120.570 -0.111 0.000 2.252 128 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 128 I C 2.529 178.542 176.117 -0.173 0.000 1.102 128 I CA 0.816 62.042 61.300 -0.123 0.000 1.385 128 I CB -0.295 37.638 38.000 -0.112 0.000 1.064 128 I HN 0.084 nan 8.210 nan 0.000 0.414 129 A N 0.958 123.598 122.820 -0.301 0.000 1.902 129 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 129 A C 2.444 179.951 177.584 -0.128 0.000 1.181 129 A CA 1.858 53.731 52.037 -0.273 0.000 0.623 129 A CB -0.639 18.124 19.000 -0.394 0.000 0.818 129 A HN 0.388 nan 8.150 nan 0.000 0.443 130 R N 0.019 120.462 120.500 -0.095 0.000 2.070 130 R HA -0.160 4.179 4.340 -0.001 0.000 0.233 130 R C 1.971 178.245 176.300 -0.044 0.000 1.137 130 R CA 1.827 57.898 56.100 -0.048 0.000 0.945 130 R CB -0.379 29.904 30.300 -0.029 0.000 0.845 130 R HN 0.643 nan 8.270 nan 0.000 0.430 131 E N 0.024 120.195 120.200 -0.049 0.000 2.160 131 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 131 E C 1.487 178.062 176.600 -0.041 0.000 0.991 131 E CA 0.969 57.346 56.400 -0.039 0.000 0.810 131 E CB 0.062 29.740 29.700 -0.038 0.000 0.742 131 E HN 0.370 nan 8.360 nan 0.000 0.466 132 E N -0.501 119.666 120.200 -0.053 0.000 2.489 132 E HA 0.028 4.378 4.350 -0.001 0.000 0.193 132 E C 1.055 177.629 176.600 -0.044 0.000 1.057 132 E CA 0.562 56.932 56.400 -0.051 0.000 0.866 132 E CB 0.616 30.281 29.700 -0.058 0.000 0.916 132 E HN 0.381 nan 8.360 nan 0.000 0.500 133 G N 1.415 110.193 108.800 -0.037 0.000 2.147 133 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.244 133 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.244 133 G C 0.167 175.057 174.900 -0.018 0.000 1.005 133 G CA -0.043 45.042 45.100 -0.025 0.000 0.713 133 G HN 0.188 nan 8.290 nan 0.000 0.515 134 I N 0.765 121.319 120.570 -0.027 0.000 2.354 134 I HA 0.325 4.495 4.170 -0.001 0.000 0.292 134 I C 0.746 176.858 176.117 -0.009 0.000 0.989 134 I CA -0.738 60.554 61.300 -0.012 0.000 1.188 134 I CB 1.403 39.392 38.000 -0.017 0.000 1.342 134 I HN 0.050 nan 8.210 nan 0.000 0.457 135 K N 3.755 124.166 120.400 0.017 0.000 2.202 135 K HA 0.330 4.649 4.320 -0.001 0.000 0.264 135 K C 0.272 176.883 176.600 0.017 0.000 1.010 135 K CA -0.375 55.928 56.287 0.027 0.000 0.940 135 K CB 0.929 33.457 32.500 0.047 0.000 0.983 135 K HN 0.666 nan 8.250 nan 0.000 0.475 136 T N -1.813 112.764 114.554 0.039 0.000 2.867 136 T HA 0.462 4.811 4.350 -0.001 0.000 0.282 136 T C -0.242 174.431 174.700 -0.045 0.000 1.000 136 T CA -0.895 61.219 62.100 0.023 0.000 1.042 136 T CB 1.063 70.051 68.868 0.200 0.000 0.973 136 T HN 0.148 nan 8.240 nan 0.000 0.465 137 V N 3.588 123.362 119.914 -0.233 0.000 2.443 137 V HA 0.523 4.643 4.120 -0.001 0.000 0.293 137 V C -0.995 174.917 176.094 -0.304 0.000 1.021 137 V CA -0.857 61.242 62.300 -0.336 0.000 0.848 137 V CB 0.754 32.219 31.823 -0.598 0.000 0.998 137 V HN 0.872 nan 8.190 nan 0.000 0.424 138 F N 3.921 123.831 119.950 -0.066 0.000 2.470 138 F HA 0.659 5.186 4.527 -0.001 0.000 0.329 138 F C 0.077 175.897 175.800 0.034 0.000 1.072 138 F CA -0.686 57.309 58.000 -0.008 0.000 0.989 138 F CB 1.825 40.827 39.000 0.004 0.000 1.193 138 F HN 0.363 nan 8.300 nan 0.000 0.481 139 L N 2.334 123.671 121.223 0.189 0.000 2.360 139 L HA 0.898 5.238 4.340 -0.001 0.000 0.271 139 L C -0.911 176.011 176.870 0.087 0.000 1.057 139 L CA -0.366 54.542 54.840 0.114 0.000 0.803 139 L CB 1.295 43.374 42.059 0.034 0.000 1.207 139 L HN 0.745 nan 8.230 nan 0.000 0.445 140 A N 3.425 126.269 122.820 0.039 0.000 2.520 140 A HA 0.883 5.202 4.320 -0.001 0.000 0.298 140 A C -1.190 176.399 177.584 0.008 0.000 1.051 140 A CA -0.059 51.999 52.037 0.035 0.000 0.690 140 A CB 1.598 20.635 19.000 0.061 0.000 1.281 140 A HN 1.027 nan 8.150 nan 0.000 0.402 141 A N 1.884 124.709 122.820 0.007 0.000 2.389 141 A HA 0.916 5.235 4.320 -0.001 0.000 0.293 141 A C -2.276 175.304 177.584 -0.007 0.000 1.186 141 A CA -1.807 50.230 52.037 -0.000 0.000 0.828 141 A CB 0.374 19.373 19.000 -0.002 0.000 1.369 141 A HN 0.417 nan 8.150 nan 0.000 0.446 142 P HA -0.141 nan 4.420 nan 0.000 0.218 142 P C 0.636 177.920 177.300 -0.027 0.000 1.146 142 P CA 1.590 64.647 63.100 -0.073 0.000 0.813 142 P CB 0.022 31.634 31.700 -0.147 0.000 0.778 143 N N -2.124 116.577 118.700 0.002 0.000 2.322 143 N HA -0.004 4.735 4.740 -0.001 0.000 0.194 143 N C -0.380 175.132 175.510 0.004 0.000 1.126 143 N CA 0.370 53.425 53.050 0.007 0.000 0.845 143 N CB -0.930 37.568 38.487 0.018 0.000 0.976 143 N HN -0.068 nan 8.380 nan 0.000 0.475 144 T N 4.311 118.867 114.554 0.003 0.000 2.729 144 T HA 0.258 4.608 4.350 -0.001 0.000 0.296 144 T C -2.332 172.370 174.700 0.004 0.000 0.928 144 T CA -0.957 61.146 62.100 0.006 0.000 1.045 144 T CB 1.582 70.458 68.868 0.013 0.000 0.902 144 T HN 0.236 nan 8.240 nan 0.000 0.500 145 P HA 0.210 nan 4.420 nan 0.000 0.272 145 P C 0.320 177.622 177.300 0.002 0.000 1.223 145 P CA -0.388 62.712 63.100 0.001 0.000 0.784 145 P CB 0.975 32.674 31.700 -0.002 0.000 0.923 146 D N 1.371 121.773 120.400 0.003 0.000 2.133 146 D HA -0.191 4.448 4.640 -0.001 0.000 0.195 146 D C 1.615 177.916 176.300 0.001 0.000 0.997 146 D CA 1.705 55.708 54.000 0.005 0.000 0.840 146 D CB -0.273 40.530 40.800 0.005 0.000 0.947 146 D HN 0.461 nan 8.370 nan 0.000 0.452 147 E N 0.184 120.382 120.200 -0.003 0.000 2.085 147 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 147 E C 2.053 178.645 176.600 -0.013 0.000 0.994 147 E CA 0.809 57.204 56.400 -0.007 0.000 0.801 147 E CB -0.171 29.524 29.700 -0.007 0.000 0.743 147 E HN 0.203 nan 8.360 nan 0.000 0.453 148 R N 0.105 120.598 120.500 -0.012 0.000 2.153 148 R HA 0.031 4.370 4.340 -0.001 0.000 0.218 148 R C 2.105 178.392 176.300 -0.022 0.000 1.072 148 R CA 0.468 56.556 56.100 -0.020 0.000 0.990 148 R CB -0.106 30.186 30.300 -0.014 0.000 0.889 148 R HN 0.210 nan 8.270 nan 0.000 0.452 149 L N 0.713 121.932 121.223 -0.006 0.000 2.083 149 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 149 L C 2.442 179.307 176.870 -0.009 0.000 1.083 149 L CA 1.197 56.039 54.840 0.004 0.000 0.752 149 L CB -0.335 41.736 42.059 0.020 0.000 0.899 149 L HN 0.087 nan 8.230 nan 0.000 0.433 150 K N 0.290 120.682 120.400 -0.013 0.000 2.026 150 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 150 K C 1.818 178.393 176.600 -0.042 0.000 1.048 150 K CA 1.646 57.922 56.287 -0.018 0.000 0.929 150 K CB -0.560 31.932 32.500 -0.013 0.000 0.713 150 K HN 0.036 nan 8.250 nan 0.000 0.439 151 V N 1.089 120.970 119.914 -0.055 0.000 2.407 151 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 151 V C 2.318 178.320 176.094 -0.154 0.000 1.055 151 V CA 1.904 64.151 62.300 -0.088 0.000 1.049 151 V CB -0.399 31.376 31.823 -0.080 0.000 0.662 151 V HN 0.296 nan 8.190 nan 0.000 0.455 152 I N 0.277 120.758 120.570 -0.148 0.000 2.252 152 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 152 I C 2.345 178.358 176.117 -0.173 0.000 1.102 152 I CA 2.047 63.212 61.300 -0.225 0.000 1.385 152 I CB -0.379 37.568 38.000 -0.088 0.000 1.064 152 I HN 0.365 nan 8.210 nan 0.000 0.414 153 D N 0.878 121.237 120.400 -0.068 0.000 2.178 153 D HA -0.214 4.425 4.640 -0.001 0.000 0.201 153 D C 1.718 177.994 176.300 -0.039 0.000 0.980 153 D CA 1.266 55.253 54.000 -0.021 0.000 0.842 153 D CB 0.018 40.822 40.800 0.006 0.000 0.948 153 D HN 0.219 nan 8.370 nan 0.000 0.472 154 D N -0.679 119.680 120.400 -0.068 0.000 2.224 154 D HA -0.072 4.568 4.640 -0.001 0.000 0.205 154 D C 1.899 178.153 176.300 -0.077 0.000 0.965 154 D CA 0.627 54.591 54.000 -0.059 0.000 0.852 154 D CB -0.059 40.707 40.800 -0.057 0.000 0.947 154 D HN 0.405 nan 8.370 nan 0.000 0.494 155 M N 0.031 119.532 119.600 -0.165 0.000 2.476 155 M HA -0.002 4.477 4.480 -0.001 0.000 0.262 155 M C 0.481 176.759 176.300 -0.035 0.000 1.111 155 M CA 0.510 55.701 55.300 -0.182 0.000 1.127 155 M CB 0.318 32.617 32.600 -0.502 0.000 1.376 155 M HN -0.265 nan 8.290 nan 0.000 0.465 156 T N 1.102 115.646 114.554 -0.017 0.000 2.834 156 T HA 0.079 4.428 4.350 -0.001 0.000 0.298 156 T C 1.242 176.012 174.700 0.117 0.000 0.966 156 T CA 0.253 62.453 62.100 0.166 0.000 1.141 156 T CB 0.822 69.786 68.868 0.160 0.000 0.905 156 T HN 0.417 nan 8.240 nan 0.000 0.535 157 T N -0.213 114.419 114.554 0.131 0.000 2.959 157 T HA 0.284 4.634 4.350 -0.001 0.000 0.254 157 T C 1.782 176.528 174.700 0.077 0.000 1.003 157 T CA 0.242 62.392 62.100 0.082 0.000 0.950 157 T CB 0.275 69.184 68.868 0.068 0.000 1.090 157 T HN 0.549 nan 8.240 nan 0.000 0.503 158 G N 1.611 110.456 108.800 0.076 0.000 2.726 158 G HA2 0.526 4.486 3.960 -0.001 0.000 0.221 158 G HA3 0.526 4.486 3.960 -0.001 0.000 0.221 158 G C 0.040 175.068 174.900 0.214 0.000 1.327 158 G CA 0.225 45.382 45.100 0.094 0.000 0.884 158 G HN 0.707 nan 8.290 nan 0.000 0.581 159 F N -2.141 117.868 119.950 0.098 0.000 2.769 159 F HA 0.613 5.139 4.527 -0.001 0.000 0.313 159 F C -1.448 174.461 175.800 0.182 0.000 1.146 159 F CA -1.663 56.399 58.000 0.103 0.000 0.934 159 F CB 1.105 40.160 39.000 0.092 0.000 1.283 159 F HN 0.068 nan 8.300 nan 0.000 0.443 160 V N 3.010 123.171 119.914 0.410 0.000 2.406 160 V HA 0.183 4.303 4.120 -0.001 0.000 0.272 160 V C -0.948 175.446 176.094 0.500 0.000 1.043 160 V CA -0.419 62.076 62.300 0.325 0.000 0.915 160 V CB 0.760 32.723 31.823 0.234 0.000 0.988 160 V HN 0.699 nan 8.190 nan 0.000 0.466 161 Y N 6.611 127.045 120.300 0.224 0.000 2.425 161 Y HA 0.530 5.080 4.550 -0.001 0.000 0.347 161 Y C -0.244 175.741 175.900 0.141 0.000 0.976 161 Y CA -1.379 56.863 58.100 0.236 0.000 1.190 161 Y CB 0.729 39.285 38.460 0.161 0.000 1.136 161 Y HN 0.493 nan 8.280 nan 0.000 0.517 162 L N 7.662 128.914 121.223 0.049 0.000 2.289 162 L HA 0.626 4.966 4.340 -0.001 0.000 0.285 162 L C -0.297 176.454 176.870 -0.197 0.000 1.049 162 L CA -1.053 53.768 54.840 -0.032 0.000 0.804 162 L CB 1.038 43.150 42.059 0.088 0.000 1.195 162 L HN 0.443 nan 8.230 nan 0.000 0.428 163 V N -0.142 119.724 119.914 -0.080 0.000 3.001 163 V HA 0.791 4.910 4.120 -0.001 0.000 0.314 163 V C -0.418 175.739 176.094 0.105 0.000 1.099 163 V CA -0.600 61.671 62.300 -0.048 0.000 0.989 163 V CB 1.983 33.641 31.823 -0.276 0.000 1.040 163 V HN 0.707 nan 8.190 nan 0.000 0.434 164 S N 1.790 117.544 115.700 0.090 0.000 2.775 164 S HA 0.489 4.958 4.470 -0.001 0.000 0.277 164 S C -0.194 174.433 174.600 0.045 0.000 1.156 164 S CA -0.561 57.610 58.200 -0.049 0.000 1.081 164 S CB 1.024 63.971 63.200 -0.422 0.000 1.054 164 S HN 0.873 nan 8.310 nan 0.000 0.482 165 L N 4.943 126.217 121.223 0.085 0.000 2.713 165 L HA 0.186 4.526 4.340 -0.001 0.000 0.245 165 L C 0.395 177.272 176.870 0.012 0.000 1.169 165 L CA 0.276 55.133 54.840 0.028 0.000 0.962 165 L CB -0.342 41.706 42.059 -0.018 0.000 1.161 165 L HN 0.763 nan 8.230 nan 0.000 0.427 166 Y N -0.613 119.620 120.300 -0.112 0.000 2.347 166 Y HA 0.111 4.661 4.550 -0.001 0.000 0.294 166 Y C 1.985 177.834 175.900 -0.086 0.000 1.117 166 Y CA 0.642 58.677 58.100 -0.107 0.000 1.184 166 Y CB -0.038 38.333 38.460 -0.149 0.000 1.047 166 Y HN 0.292 nan 8.280 nan 0.000 0.546 167 G N -0.171 108.669 108.800 0.066 0.000 3.226 167 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.270 167 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.270 167 G C -0.054 174.855 174.900 0.015 0.000 1.592 167 G CA 0.229 45.344 45.100 0.025 0.000 1.055 167 G HN 0.693 nan 8.290 nan 0.000 0.582 168 T N -2.103 112.468 114.554 0.029 0.000 3.047 168 T HA 0.694 5.044 4.350 -0.001 0.000 0.340 168 T C 0.175 174.901 174.700 0.044 0.000 1.421 168 T CA 0.833 62.948 62.100 0.026 0.000 1.090 168 T CB 1.268 70.169 68.868 0.055 0.000 1.292 168 T HN 2.088 nan 8.240 nan 0.000 0.480 174 E N 1.761 122.052 120.200 0.150 0.000 2.340 174 E HA 0.413 4.762 4.350 -0.001 0.000 0.273 174 E C -0.451 176.169 176.600 0.033 0.000 0.891 174 E CA -0.907 55.588 56.400 0.158 0.000 0.757 174 E CB 1.717 31.493 29.700 0.127 0.000 1.231 174 E HN 0.228 nan 8.360 nan 0.000 0.439 175 I N 3.740 124.278 120.570 -0.054 0.000 2.668 175 I HA 0.075 4.245 4.170 -0.001 0.000 0.285 175 I C -1.816 174.250 176.117 -0.085 0.000 1.168 175 I CA -1.956 59.220 61.300 -0.207 0.000 1.424 175 I CB -0.647 37.113 38.000 -0.401 0.000 1.377 175 I HN 0.340 nan 8.210 nan 0.000 0.560 176 P HA 0.100 nan 4.420 nan 0.000 0.271 176 P C 0.362 177.571 177.300 -0.152 0.000 1.216 176 P CA -0.474 62.542 63.100 -0.140 0.000 0.771 176 P CB 0.872 32.459 31.700 -0.188 0.000 0.864 177 K N 1.283 121.668 120.400 -0.026 0.000 2.173 177 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 177 K C 1.897 178.421 176.600 -0.126 0.000 1.046 177 K CA 1.668 57.966 56.287 0.019 0.000 0.929 177 K CB -1.361 31.132 32.500 -0.011 0.000 0.720 177 K HN 0.515 nan 8.250 nan 0.000 0.453 178 T N 0.606 114.968 114.554 -0.319 0.000 2.720 178 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 178 T C 1.833 176.218 174.700 -0.524 0.000 1.037 178 T CA 1.696 63.502 62.100 -0.490 0.000 1.144 178 T CB -0.077 68.189 68.868 -1.003 0.000 0.864 178 T HN 0.349 nan 8.240 nan 0.000 0.444 179 A N -0.860 121.549 122.820 -0.685 0.000 1.930 179 A HA 0.120 4.439 4.320 -0.001 0.000 0.215 179 A C 2.051 179.275 177.584 -0.600 0.000 1.176 179 A CA 1.045 52.488 52.037 -0.991 0.000 0.632 179 A CB -0.995 16.999 19.000 -1.677 0.000 0.819 179 A HN 0.689 nan 8.150 nan 0.000 0.445 180 Y N -0.025 120.103 120.300 -0.288 0.000 2.274 180 Y HA -0.246 4.304 4.550 -0.001 0.000 0.290 180 Y C 2.280 178.147 175.900 -0.056 0.000 1.145 180 Y CA 1.495 59.547 58.100 -0.080 0.000 1.203 180 Y CB -0.157 38.264 38.460 -0.064 0.000 0.984 180 Y HN 0.563 nan 8.280 nan 0.000 0.533 181 D N -0.120 120.299 120.400 0.032 0.000 2.117 181 D HA -0.189 4.451 4.640 -0.001 0.000 0.198 181 D C 2.043 178.350 176.300 0.011 0.000 0.982 181 D CA 0.790 54.795 54.000 0.009 0.000 0.828 181 D CB -0.168 40.606 40.800 -0.043 0.000 0.967 181 D HN 0.178 nan 8.370 nan 0.000 0.464 182 L N 0.157 121.362 121.223 -0.030 0.000 2.046 182 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 182 L C 2.036 178.974 176.870 0.114 0.000 1.077 182 L CA 1.406 56.261 54.840 0.025 0.000 0.747 182 L CB -0.912 41.147 42.059 0.000 0.000 0.896 182 L HN 0.251 nan 8.230 nan 0.000 0.432 183 L N -0.162 121.174 121.223 0.188 0.000 1.994 183 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 183 L C 2.772 179.724 176.870 0.135 0.000 1.071 183 L CA 2.105 57.067 54.840 0.203 0.000 0.745 183 L CB -0.789 41.433 42.059 0.272 0.000 0.892 183 L HN 0.367 nan 8.230 nan 0.000 0.431 184 R N -0.637 119.938 120.500 0.124 0.000 2.094 184 R HA -0.186 4.154 4.340 -0.001 0.000 0.239 184 R C 2.434 178.772 176.300 0.064 0.000 1.137 184 R CA 1.931 58.083 56.100 0.086 0.000 0.943 184 R CB -0.237 30.106 30.300 0.071 0.000 0.850 184 R HN 0.348 nan 8.270 nan 0.000 0.433 185 R N -0.478 120.055 120.500 0.055 0.000 2.152 185 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 185 R C 2.149 178.478 176.300 0.048 0.000 1.117 185 R CA 1.194 57.319 56.100 0.041 0.000 0.981 185 R CB -0.160 30.158 30.300 0.030 0.000 0.870 185 R HN 0.307 nan 8.270 nan 0.000 0.451 186 A N 0.958 123.818 122.820 0.065 0.000 1.935 186 A HA -0.040 4.280 4.320 -0.001 0.000 0.214 186 A C 1.652 179.275 177.584 0.066 0.000 1.178 186 A CA 0.750 52.828 52.037 0.069 0.000 0.640 186 A CB 0.086 19.141 19.000 0.091 0.000 0.825 186 A HN -0.024 nan 8.150 nan 0.000 0.447 187 K N -0.061 120.380 120.400 0.068 0.000 2.442 187 K HA -0.010 4.310 4.320 -0.001 0.000 0.198 187 K C 1.653 178.280 176.600 0.046 0.000 1.042 187 K CA 0.842 57.165 56.287 0.060 0.000 0.958 187 K CB -0.260 32.279 32.500 0.064 0.000 0.766 187 K HN 0.489 nan 8.250 nan 0.000 0.474 188 R N -0.034 120.491 120.500 0.042 0.000 2.300 188 R HA 0.232 4.571 4.340 -0.001 0.000 0.199 188 R C 1.454 177.771 176.300 0.027 0.000 0.920 188 R CA 0.296 56.414 56.100 0.031 0.000 1.046 188 R CB 0.328 30.645 30.300 0.029 0.000 0.984 188 R HN 0.103 nan 8.270 nan 0.000 0.493 189 I N -1.774 118.815 120.570 0.031 0.000 4.228 189 I HA 0.104 4.274 4.170 -0.001 0.000 0.298 189 I C 0.057 176.191 176.117 0.028 0.000 1.206 189 I CA -0.277 61.039 61.300 0.026 0.000 1.322 189 I CB 0.702 38.716 38.000 0.023 0.000 1.411 189 I HN -0.068 nan 8.210 nan 0.000 0.454 190 C N 2.739 122.063 119.300 0.040 0.000 2.627 190 C HA 0.171 4.630 4.460 -0.001 0.000 0.404 190 C C 1.937 176.952 174.990 0.041 0.000 1.340 190 C CA -0.206 58.839 59.018 0.046 0.000 1.758 190 C CB -0.289 27.493 27.740 0.070 0.000 2.501 190 C HN 0.389 nan 8.230 nan 0.000 0.588 191 R N 1.426 121.946 120.500 0.033 0.000 2.161 191 R HA 0.022 4.361 4.340 -0.001 0.000 0.213 191 R C 0.843 177.161 176.300 0.030 0.000 1.055 191 R CA 0.407 56.522 56.100 0.026 0.000 0.996 191 R CB 0.002 30.313 30.300 0.018 0.000 0.901 191 R HN 0.714 nan 8.270 nan 0.000 0.456 192 N N 1.590 120.317 118.700 0.045 0.000 2.354 192 N HA 0.036 4.775 4.740 -0.001 0.000 0.246 192 N C -0.293 175.255 175.510 0.063 0.000 1.285 192 N CA 0.307 53.392 53.050 0.059 0.000 0.925 192 N CB 0.702 39.249 38.487 0.100 0.000 1.174 192 N HN 0.001 nan 8.380 nan 0.000 0.478 193 K N 0.407 120.833 120.400 0.042 0.000 2.126 193 K HA 0.303 4.622 4.320 -0.001 0.000 0.257 193 K C -0.274 176.424 176.600 0.164 0.000 1.007 193 K CA -0.574 55.727 56.287 0.024 0.000 0.928 193 K CB 1.030 33.414 32.500 -0.194 0.000 1.013 193 K HN 0.354 nan 8.250 nan 0.000 0.473 194 V N -1.629 118.397 119.914 0.188 0.000 2.628 194 V HA 0.820 4.939 4.120 -0.001 0.000 0.306 194 V C -0.666 175.592 176.094 0.272 0.000 1.045 194 V CA -0.838 61.618 62.300 0.260 0.000 0.905 194 V CB 1.462 33.388 31.823 0.170 0.000 0.997 194 V HN 0.815 nan 8.190 nan 0.000 0.436 195 A N 4.089 127.098 122.820 0.315 0.000 2.350 195 A HA 0.923 5.242 4.320 -0.001 0.000 0.324 195 A C -0.324 177.339 177.584 0.132 0.000 1.118 195 A CA -0.292 51.815 52.037 0.117 0.000 0.783 195 A CB 1.815 20.794 19.000 -0.036 0.000 1.236 195 A HN 2.227 nan 8.150 nan 0.000 0.457 196 V N -0.175 119.665 119.914 -0.123 0.000 2.495 196 V HA 0.882 5.002 4.120 -0.001 0.000 0.298 196 V C 0.216 176.100 176.094 -0.351 0.000 1.031 196 V CA -0.011 61.980 62.300 -0.514 0.000 0.871 196 V CB 1.397 32.564 31.823 -1.094 0.000 0.988 196 V HN 1.337 nan 8.190 nan 0.000 0.432 197 G N 3.201 111.796 108.800 -0.342 0.000 3.565 197 G HA2 0.541 4.501 3.960 -0.001 0.000 0.346 197 G HA3 0.541 4.501 3.960 -0.001 0.000 0.346 197 G C -0.293 174.662 174.900 0.091 0.000 1.363 197 G CA -0.277 44.791 45.100 -0.054 0.000 1.134 197 G HN 0.783 nan 8.290 nan 0.000 0.471 198 F N 1.121 121.015 119.950 -0.094 0.000 2.653 198 F HA 0.246 4.773 4.527 -0.001 0.000 0.304 198 F C 1.676 177.404 175.800 -0.119 0.000 1.092 198 F CA -0.235 57.679 58.000 -0.142 0.000 1.279 198 F CB 1.116 39.983 39.000 -0.222 0.000 1.044 198 F HN 0.561 nan 8.300 nan 0.000 0.564 199 G N 2.428 111.289 108.800 0.103 0.000 2.326 199 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.286 199 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.286 199 G C -0.141 174.800 174.900 0.068 0.000 1.096 199 G CA 0.018 45.154 45.100 0.061 0.000 1.003 199 G HN 0.322 nan 8.290 nan 0.000 0.503 200 V N -1.538 118.433 119.914 0.096 0.000 2.924 200 V HA 0.825 4.945 4.120 -0.001 0.000 0.305 200 V C 1.001 177.266 176.094 0.285 0.000 1.073 200 V CA 0.989 63.438 62.300 0.248 0.000 1.098 200 V CB 1.686 33.628 31.823 0.198 0.000 1.000 200 V HN 1.728 nan 8.190 nan 0.000 0.484 201 S N 0.595 116.547 115.700 0.420 0.000 2.874 201 S HA 0.409 4.878 4.470 -0.001 0.000 0.257 201 S C -0.077 174.454 174.600 -0.115 0.000 0.975 201 S CA -0.603 57.656 58.200 0.097 0.000 1.326 201 S CB -0.166 63.096 63.200 0.103 0.000 1.215 201 S HN 0.862 nan 8.310 nan 0.000 0.679 202 K N 0.408 120.606 120.400 -0.337 0.000 2.508 202 K HA 0.523 4.843 4.320 -0.001 0.000 0.260 202 K C 0.147 176.624 176.600 -0.205 0.000 0.949 202 K CA -1.039 55.012 56.287 -0.392 0.000 0.834 202 K CB 1.480 33.576 32.500 -0.674 0.000 1.365 202 K HN -0.076 nan 8.250 nan 0.000 0.437 203 R N 2.171 122.601 120.500 -0.118 0.000 2.091 203 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 203 R C 1.502 177.799 176.300 -0.005 0.000 1.136 203 R CA 2.457 58.531 56.100 -0.045 0.000 0.959 203 R CB -0.269 30.010 30.300 -0.036 0.000 0.856 203 R HN 0.828 nan 8.270 nan 0.000 0.437 204 E N -1.534 118.653 120.200 -0.021 0.000 2.265 204 E HA -0.229 4.121 4.350 -0.001 0.000 0.196 204 E C 1.584 178.286 176.600 0.169 0.000 0.996 204 E CA 1.440 57.872 56.400 0.053 0.000 0.832 204 E CB -0.502 29.225 29.700 0.045 0.000 0.756 204 E HN 0.650 nan 8.360 nan 0.000 0.491 205 H N 0.596 119.700 119.070 0.057 0.000 2.299 205 H HA -0.084 4.472 4.556 -0.001 0.000 0.302 205 H C 2.331 177.697 175.328 0.063 0.000 1.078 205 H CA 1.367 57.458 56.048 0.072 0.000 1.323 205 H CB 0.214 30.006 29.762 0.050 0.000 1.381 205 H HN 0.038 nan 8.280 nan 0.000 0.498 206 V N 0.611 120.629 119.914 0.173 0.000 2.332 206 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 206 V C 2.514 178.656 176.094 0.081 0.000 1.055 206 V CA 1.484 63.837 62.300 0.088 0.000 1.038 206 V CB -0.552 31.298 31.823 0.046 0.000 0.651 206 V HN 0.237 nan 8.190 nan 0.000 0.450 207 V N -0.262 119.702 119.914 0.084 0.000 2.343 207 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 207 V C 2.684 178.835 176.094 0.095 0.000 1.051 207 V CA 2.319 64.663 62.300 0.073 0.000 1.036 207 V CB -0.597 31.261 31.823 0.059 0.000 0.654 207 V HN 0.618 nan 8.190 nan 0.000 0.451 208 S N -0.442 115.340 115.700 0.137 0.000 2.355 208 S HA -0.115 4.355 4.470 -0.001 0.000 0.222 208 S C 1.940 176.669 174.600 0.215 0.000 1.031 208 S CA 1.552 59.857 58.200 0.176 0.000 0.993 208 S CB -0.273 63.085 63.200 0.263 0.000 0.859 208 S HN 0.500 nan 8.310 nan 0.000 0.453 209 L N 0.959 122.305 121.223 0.204 0.000 2.093 209 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 209 L C 2.403 179.338 176.870 0.107 0.000 1.085 209 L CA 0.920 55.863 54.840 0.170 0.000 0.755 209 L CB -0.447 41.651 42.059 0.065 0.000 0.904 209 L HN 0.342 nan 8.230 nan 0.000 0.435 210 L N -0.162 121.107 121.223 0.076 0.000 2.093 210 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 210 L C 2.688 179.597 176.870 0.066 0.000 1.085 210 L CA 1.249 56.123 54.840 0.057 0.000 0.755 210 L CB -0.547 41.538 42.059 0.043 0.000 0.904 210 L HN 0.280 nan 8.230 nan 0.000 0.435 211 K N 0.388 120.831 120.400 0.073 0.000 2.097 211 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 211 K C 1.228 177.868 176.600 0.066 0.000 1.049 211 K CA 1.207 57.531 56.287 0.061 0.000 0.933 211 K CB 0.153 32.687 32.500 0.055 0.000 0.717 211 K HN 0.200 nan 8.250 nan 0.000 0.442 212 E N -0.310 119.950 120.200 0.100 0.000 2.403 212 E HA 0.049 4.399 4.350 -0.001 0.000 0.187 212 E C 0.749 177.411 176.600 0.104 0.000 1.073 212 E CA 0.638 57.105 56.400 0.111 0.000 0.888 212 E CB 0.518 30.334 29.700 0.194 0.000 1.035 212 E HN 0.615 nan 8.360 nan 0.000 0.471 213 G N 0.823 109.672 108.800 0.081 0.000 2.175 213 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.244 213 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.244 213 G C 0.558 175.501 174.900 0.072 0.000 0.982 213 G CA -0.010 45.134 45.100 0.072 0.000 0.641 213 G HN 0.518 nan 8.290 nan 0.000 0.527 214 A N -0.035 122.824 122.820 0.066 0.000 2.488 214 A HA 0.589 4.908 4.320 -0.001 0.000 0.249 214 A C 1.047 178.668 177.584 0.062 0.000 1.083 214 A CA 1.025 53.085 52.037 0.039 0.000 0.768 214 A CB 0.039 19.029 19.000 -0.017 0.000 1.017 214 A HN 0.453 nan 8.150 nan 0.000 0.496 215 N N 0.866 119.632 118.700 0.111 0.000 2.457 215 N HA 0.272 5.012 4.740 -0.001 0.000 0.180 215 N C 0.570 176.237 175.510 0.262 0.000 1.050 215 N CA 1.145 54.314 53.050 0.199 0.000 0.906 215 N CB 0.324 38.948 38.487 0.228 0.000 0.968 215 N HN 0.858 nan 8.380 nan 0.000 0.445 216 G N -0.988 107.835 108.800 0.037 0.000 2.702 216 G HA2 0.460 4.419 3.960 -0.001 0.000 0.296 216 G HA3 0.460 4.419 3.960 -0.001 0.000 0.296 216 G C -1.852 172.878 174.900 -0.284 0.000 1.463 216 G CA -0.465 44.454 45.100 -0.302 0.000 0.890 216 G HN -0.112 nan 8.290 nan 0.000 0.534 217 V N 1.372 121.132 119.914 -0.258 0.000 2.409 217 V HA 0.473 4.593 4.120 -0.001 0.000 0.291 217 V C 0.289 176.280 176.094 -0.171 0.000 1.020 217 V CA -0.720 61.470 62.300 -0.183 0.000 0.848 217 V CB 1.387 33.148 31.823 -0.103 0.000 0.990 217 V HN 0.641 nan 8.190 nan 0.000 0.430 218 V N 5.745 125.589 119.914 -0.117 0.000 2.649 218 V HA 0.393 4.512 4.120 -0.001 0.000 0.292 218 V C -0.037 176.061 176.094 0.008 0.000 1.055 218 V CA -0.181 62.090 62.300 -0.048 0.000 1.023 218 V CB 1.842 33.702 31.823 0.062 0.000 0.992 218 V HN 0.618 nan 8.190 nan 0.000 0.480 219 V N 4.188 124.121 119.914 0.032 0.000 2.445 219 V HA 0.554 4.674 4.120 -0.001 0.000 0.283 219 V C 0.619 176.778 176.094 0.108 0.000 1.014 219 V CA 0.364 62.695 62.300 0.051 0.000 0.852 219 V CB 0.917 32.750 31.823 0.018 0.000 1.021 219 V HN 0.970 nan 8.190 nan 0.000 0.435 220 G N 1.913 110.799 108.800 0.142 0.000 2.865 220 G HA2 0.007 3.966 3.960 -0.001 0.000 0.204 220 G HA3 0.007 3.966 3.960 -0.001 0.000 0.204 220 G C 1.441 176.444 174.900 0.172 0.000 1.140 220 G CA 1.046 46.306 45.100 0.267 0.000 0.842 220 G HN 0.524 nan 8.290 nan 0.000 0.631 221 S N 1.493 117.245 115.700 0.085 0.000 2.365 221 S HA -0.148 4.321 4.470 -0.001 0.000 0.225 221 S C 2.736 177.360 174.600 0.040 0.000 1.039 221 S CA 1.680 59.910 58.200 0.050 0.000 1.033 221 S CB -0.450 62.765 63.200 0.026 0.000 0.887 221 S HN 0.583 nan 8.310 nan 0.000 0.447 222 A N 0.929 123.772 122.820 0.039 0.000 1.933 222 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 222 A C 2.106 179.690 177.584 -0.000 0.000 1.175 222 A CA 1.203 53.252 52.037 0.020 0.000 0.628 222 A CB -0.591 18.422 19.000 0.022 0.000 0.814 222 A HN 0.468 nan 8.150 nan 0.000 0.444 223 L N -1.204 120.023 121.223 0.006 0.000 2.049 223 L HA -0.073 4.266 4.340 -0.001 0.000 0.203 223 L C 2.462 179.303 176.870 -0.048 0.000 1.074 223 L CA 0.744 55.564 54.840 -0.034 0.000 0.749 223 L CB -0.747 41.296 42.059 -0.027 0.000 0.907 223 L HN 0.180 nan 8.230 nan 0.000 0.439 224 V N 0.615 120.538 119.914 0.016 0.000 2.453 224 V HA -0.353 3.767 4.120 -0.001 0.000 0.252 224 V C 2.650 178.739 176.094 -0.009 0.000 1.068 224 V CA 2.003 64.318 62.300 0.026 0.000 1.070 224 V CB -0.572 31.320 31.823 0.116 0.000 0.664 224 V HN 0.450 nan 8.190 nan 0.000 0.461 225 K N -0.089 120.304 120.400 -0.012 0.000 2.057 225 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 225 K C 2.072 178.640 176.600 -0.053 0.000 1.049 225 K CA 1.757 58.030 56.287 -0.024 0.000 0.931 225 K CB -0.209 32.281 32.500 -0.017 0.000 0.714 225 K HN 0.445 nan 8.250 nan 0.000 0.440 226 I N 1.054 121.580 120.570 -0.073 0.000 2.179 226 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 226 I C 2.255 178.289 176.117 -0.138 0.000 1.088 226 I CA 1.192 62.425 61.300 -0.110 0.000 1.357 226 I CB -0.252 37.688 38.000 -0.101 0.000 1.051 226 I HN 0.185 nan 8.210 nan 0.000 0.409 227 I N 0.902 121.377 120.570 -0.157 0.000 2.335 227 I HA -0.231 3.939 4.170 -0.001 0.000 0.251 227 I C 2.556 178.643 176.117 -0.050 0.000 1.129 227 I CA 1.566 62.777 61.300 -0.148 0.000 1.402 227 I CB -0.827 37.079 38.000 -0.157 0.000 1.069 227 I HN 0.290 nan 8.210 nan 0.000 0.424 228 G N 0.235 109.010 108.800 -0.041 0.000 2.471 228 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.219 228 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.219 228 G C 1.491 176.371 174.900 -0.034 0.000 1.125 228 G CA 0.374 45.463 45.100 -0.018 0.000 0.775 228 G HN 0.462 nan 8.290 nan 0.000 0.548 229 E N -0.143 120.015 120.200 -0.069 0.000 2.201 229 E HA 0.064 4.413 4.350 -0.001 0.000 0.193 229 E C 1.924 178.453 176.600 -0.119 0.000 0.957 229 E CA 0.315 56.659 56.400 -0.093 0.000 0.858 229 E CB 0.155 29.781 29.700 -0.123 0.000 0.816 229 E HN 0.112 nan 8.360 nan 0.000 0.475 230 K N 0.383 120.699 120.400 -0.140 0.000 2.334 230 K HA 0.158 4.478 4.320 -0.001 0.000 0.195 230 K C 1.145 177.739 176.600 -0.011 0.000 1.045 230 K CA 0.753 56.959 56.287 -0.134 0.000 1.004 230 K CB 0.685 33.047 32.500 -0.230 0.000 0.837 230 K HN 0.196 nan 8.250 nan 0.000 0.510 231 G N 2.223 111.038 108.800 0.024 0.000 2.566 231 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.280 231 G HA3 -0.411 3.549 3.960 -0.001 0.000 0.280 231 G C 0.674 175.704 174.900 0.218 0.000 1.225 231 G CA 0.576 45.739 45.100 0.104 0.000 0.966 231 G HN 0.288 nan 8.290 nan 0.000 0.560 232 R N 0.898 121.512 120.500 0.189 0.000 2.276 232 R HA -0.082 4.257 4.340 -0.001 0.000 0.243 232 R C 1.658 178.111 176.300 0.256 0.000 1.161 232 R CA 1.579 57.803 56.100 0.207 0.000 1.007 232 R CB -0.166 30.196 30.300 0.103 0.000 0.867 232 R HN 0.510 nan 8.270 nan 0.000 0.472 233 E N -0.153 120.175 120.200 0.214 0.000 2.474 233 E HA 0.097 4.446 4.350 -0.001 0.000 0.195 233 E C 1.473 178.260 176.600 0.311 0.000 1.039 233 E CA 0.289 56.831 56.400 0.237 0.000 0.881 233 E CB 0.380 30.186 29.700 0.175 0.000 0.970 233 E HN 0.291 nan 8.360 nan 0.000 0.486 234 A N 1.101 124.067 122.820 0.244 0.000 1.883 234 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 234 A C 2.202 179.916 177.584 0.216 0.000 1.186 234 A CA 2.134 54.233 52.037 0.104 0.000 0.624 234 A CB -1.033 17.771 19.000 -0.326 0.000 0.822 234 A HN 0.250 nan 8.150 nan 0.000 0.444 235 T N 0.394 115.115 114.554 0.279 0.000 2.575 235 T HA -0.352 3.998 4.350 -0.001 0.000 0.228 235 T C 1.571 176.359 174.700 0.146 0.000 1.332 235 T CA 2.623 64.906 62.100 0.305 0.000 1.074 235 T CB -0.731 68.350 68.868 0.356 0.000 0.806 235 T HN 0.763 nan 8.240 nan 0.000 0.475 236 E N 0.619 120.863 120.200 0.073 0.000 2.152 236 E HA 0.059 4.409 4.350 -0.001 0.000 0.192 236 E C 1.905 178.371 176.600 -0.223 0.000 0.983 236 E CA 0.906 57.230 56.400 -0.128 0.000 0.818 236 E CB -0.563 28.955 29.700 -0.303 0.000 0.758 236 E HN 0.643 nan 8.360 nan 0.000 0.467 237 F N 0.511 120.453 119.950 -0.015 0.000 2.325 237 F HA 0.045 4.572 4.527 -0.001 0.000 0.299 237 F C 1.897 177.654 175.800 -0.071 0.000 1.090 237 F CA 0.568 58.543 58.000 -0.041 0.000 1.392 237 F CB -0.362 38.610 39.000 -0.047 0.000 1.053 237 F HN -0.053 nan 8.300 nan 0.000 0.521 238 L N 0.105 121.375 121.223 0.078 0.000 2.017 238 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 238 L C 2.369 179.213 176.870 -0.043 0.000 1.073 238 L CA 1.543 56.368 54.840 -0.026 0.000 0.745 238 L CB -0.652 41.346 42.059 -0.101 0.000 0.894 238 L HN 0.098 nan 8.230 nan 0.000 0.432 239 K N -0.231 120.161 120.400 -0.015 0.000 2.063 239 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 239 K C 2.170 178.684 176.600 -0.143 0.000 1.048 239 K CA 1.045 57.306 56.287 -0.043 0.000 0.928 239 K CB -0.083 32.464 32.500 0.077 0.000 0.713 239 K HN 0.112 nan 8.250 nan 0.000 0.442 240 K N 1.260 121.607 120.400 -0.088 0.000 2.063 240 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 240 K C 2.050 178.596 176.600 -0.090 0.000 1.048 240 K CA 1.320 57.557 56.287 -0.083 0.000 0.928 240 K CB -0.145 32.323 32.500 -0.053 0.000 0.713 240 K HN -0.038 nan 8.250 nan 0.000 0.442 241 K N 1.150 121.506 120.400 -0.073 0.000 2.057 241 K HA -0.047 4.272 4.320 -0.001 0.000 0.206 241 K C 1.937 178.461 176.600 -0.127 0.000 1.050 241 K CA 0.964 57.208 56.287 -0.072 0.000 0.935 241 K CB -0.302 32.172 32.500 -0.043 0.000 0.715 241 K HN -0.103 nan 8.250 nan 0.000 0.439 242 V N 1.348 121.138 119.914 -0.207 0.000 2.358 242 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 242 V C 2.016 177.894 176.094 -0.359 0.000 1.047 242 V CA 2.065 64.185 62.300 -0.300 0.000 1.035 242 V CB -0.520 31.025 31.823 -0.462 0.000 0.658 242 V HN 0.378 nan 8.190 nan 0.000 0.452 243 E N 0.082 120.026 120.200 -0.426 0.000 2.118 243 E HA -0.289 4.060 4.350 -0.001 0.000 0.195 243 E C 2.258 178.775 176.600 -0.139 0.000 0.992 243 E CA 1.486 57.715 56.400 -0.285 0.000 0.804 243 E CB -0.155 29.433 29.700 -0.187 0.000 0.741 243 E HN 0.735 nan 8.360 nan 0.000 0.458 244 E N 1.091 121.221 120.200 -0.117 0.000 2.051 244 E HA -0.198 4.152 4.350 -0.001 0.000 0.192 244 E C 2.109 178.671 176.600 -0.064 0.000 0.991 244 E CA 0.816 57.173 56.400 -0.072 0.000 0.799 244 E CB -0.022 29.642 29.700 -0.060 0.000 0.748 244 E HN 0.231 nan 8.360 nan 0.000 0.449 245 L N 0.541 121.718 121.223 -0.075 0.000 2.201 245 L HA -0.112 4.228 4.340 -0.001 0.000 0.212 245 L C 2.277 179.123 176.870 -0.039 0.000 1.105 245 L CA 0.516 55.325 54.840 -0.051 0.000 0.775 245 L CB -0.146 41.884 42.059 -0.048 0.000 0.913 245 L HN 0.238 nan 8.230 nan 0.000 0.440 246 L N -0.494 120.695 121.223 -0.056 0.000 2.567 246 L HA 0.171 4.510 4.340 -0.001 0.000 0.225 246 L C 1.476 178.342 176.870 -0.007 0.000 1.119 246 L CA 0.436 55.261 54.840 -0.024 0.000 0.871 246 L CB -0.281 41.767 42.059 -0.019 0.000 1.036 246 L HN 0.447 nan 8.230 nan 0.000 0.459 247 G N 1.654 110.443 108.800 -0.018 0.000 2.168 247 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.257 247 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.257 247 G C 0.384 175.285 174.900 0.001 0.000 0.997 247 G CA 0.751 45.847 45.100 -0.008 0.000 0.708 247 G HN 0.502 nan 8.290 nan 0.000 0.520 248 I N 0.000 120.571 120.570 0.001 0.000 2.984 248 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 248 I CA 0.000 61.313 61.300 0.022 0.000 1.566 248 I CB 0.000 38.035 38.000 0.058 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494