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 1e9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYX HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 E N 0.906 121.051 120.200 -0.092 0.000 2.047 2 E HA -0.070 4.280 4.350 0.000 0.000 0.191 2 E C 0.272 176.790 176.600 -0.137 0.000 0.987 2 E CA 1.248 57.594 56.400 -0.091 0.000 0.799 2 E CB -0.056 29.593 29.700 -0.085 0.000 0.752 2 E HN 0.568 nan 8.360 nan 0.000 0.449 3 N N 0.408 118.945 118.700 -0.272 0.000 2.551 3 N HA -0.024 4.716 4.740 0.000 0.000 0.199 3 N C -0.662 174.611 175.510 -0.395 0.000 1.277 3 N CA 0.388 53.238 53.050 -0.334 0.000 0.870 3 N CB -0.253 38.000 38.487 -0.390 0.000 1.028 3 N HN 0.012 nan 8.380 nan 0.000 0.452 4 F N 0.275 120.175 119.950 -0.083 0.000 2.480 4 F HA 0.337 4.864 4.527 0.000 0.000 0.329 4 F C 0.580 176.331 175.800 -0.081 0.000 1.091 4 F CA -1.185 56.762 58.000 -0.088 0.000 0.972 4 F CB 1.555 40.481 39.000 -0.124 0.000 1.150 4 F HN -0.196 nan 8.300 nan 0.000 0.467 5 Q N 3.102 123.003 119.800 0.168 0.000 2.401 5 Q HA 0.310 4.650 4.340 0.000 0.000 0.260 5 Q C -1.110 174.913 176.000 0.038 0.000 1.034 5 Q CA -0.588 55.253 55.803 0.064 0.000 0.737 5 Q CB 0.803 29.562 28.738 0.036 0.000 1.227 5 Q HN 0.477 nan 8.270 nan 0.000 0.488 6 K N 1.981 122.386 120.400 0.007 0.000 2.489 6 K HA 0.041 4.361 4.320 0.000 0.000 0.278 6 K C 0.216 176.833 176.600 0.029 0.000 1.000 6 K CA -0.034 56.253 56.287 -0.001 0.000 1.012 6 K CB 1.007 33.480 32.500 -0.045 0.000 0.903 6 K HN 0.446 nan 8.250 nan 0.000 0.485 7 V N 1.650 121.587 119.914 0.037 0.000 2.690 7 V HA -0.011 4.109 4.120 0.000 0.000 0.240 7 V C 0.230 176.358 176.094 0.057 0.000 1.078 7 V CA 0.827 63.140 62.300 0.021 0.000 1.102 7 V CB -0.198 31.600 31.823 -0.042 0.000 0.800 7 V HN 0.996 nan 8.190 nan 0.000 0.479 8 E N 0.168 120.428 120.200 0.100 0.000 2.472 8 E HA 0.186 4.536 4.350 0.000 0.000 0.290 8 E C -1.055 175.596 176.600 0.084 0.000 1.059 8 E CA -0.724 55.736 56.400 0.099 0.000 0.861 8 E CB 1.319 31.052 29.700 0.055 0.000 1.213 8 E HN 0.145 nan 8.360 nan 0.000 0.425 9 K N 2.704 123.099 120.400 -0.007 0.000 2.440 9 K HA 0.124 4.444 4.320 0.000 0.000 0.270 9 K C -0.061 176.461 176.600 -0.130 0.000 0.980 9 K CA 0.299 56.423 56.287 -0.271 0.000 0.953 9 K CB 0.494 32.822 32.500 -0.286 0.000 0.925 9 K HN 0.646 nan 8.250 nan 0.000 0.497 10 I N 0.712 121.187 120.570 -0.158 0.000 4.578 10 I HA 0.212 4.382 4.170 0.000 0.000 0.312 10 I C 0.787 176.869 176.117 -0.059 0.000 1.224 10 I CA 0.073 61.348 61.300 -0.042 0.000 1.318 10 I CB 1.271 39.300 38.000 0.048 0.000 1.388 10 I HN 0.844 nan 8.210 nan 0.000 0.461 11 G N 0.150 108.890 108.800 -0.100 0.000 2.731 11 G HA2 0.497 4.457 3.960 0.000 0.000 0.309 11 G HA3 0.497 4.457 3.960 0.000 0.000 0.309 11 G C -1.571 173.275 174.900 -0.091 0.000 1.273 11 G CA -0.252 44.802 45.100 -0.077 0.000 0.798 11 G HN -0.047 nan 8.290 nan 0.000 0.509 12 E N -0.491 119.674 120.200 -0.058 0.000 2.274 12 E HA 0.485 4.835 4.350 0.000 0.000 0.269 12 E C -0.047 176.546 176.600 -0.012 0.000 0.891 12 E CA -0.657 55.717 56.400 -0.043 0.000 0.784 12 E CB 2.084 31.758 29.700 -0.044 0.000 1.225 12 E HN 0.685 nan 8.360 nan 0.000 0.412 13 G N 0.695 109.507 108.800 0.020 0.000 2.563 13 G HA2 0.164 4.124 3.960 0.000 0.000 0.283 13 G HA3 0.164 4.124 3.960 0.000 0.000 0.283 13 G C 0.565 175.495 174.900 0.051 0.000 1.309 13 G CA -0.123 45.013 45.100 0.060 0.000 1.022 13 G HN 0.425 nan 8.290 nan 0.000 0.501 14 T N -0.852 113.762 114.554 0.101 0.000 3.060 14 T HA 0.112 4.463 4.350 0.000 0.000 0.249 14 T C 0.337 174.909 174.700 -0.213 0.000 1.079 14 T CA 0.761 62.835 62.100 -0.043 0.000 1.013 14 T CB -0.022 68.814 68.868 -0.053 0.000 0.975 14 T HN 0.431 nan 8.240 nan 0.000 0.518 15 Y N 0.641 120.945 120.300 0.007 0.000 2.707 15 Y HA 0.596 5.146 4.550 0.000 0.000 0.249 15 Y C 1.200 177.102 175.900 0.004 0.000 1.166 15 Y CA -0.896 57.206 58.100 0.003 0.000 1.184 15 Y CB 0.907 39.368 38.460 0.001 0.000 1.240 15 Y HN 0.280 nan 8.280 nan 0.000 0.547 16 G N -0.897 107.984 108.800 0.134 0.000 2.637 16 G HA2 0.545 4.505 3.960 0.000 0.000 0.112 16 G HA3 0.545 4.505 3.960 0.000 0.000 0.112 16 G C -1.321 173.637 174.900 0.096 0.000 1.181 16 G CA 0.085 45.253 45.100 0.114 0.000 1.150 16 G HN -0.095 nan 8.290 nan 0.000 0.561 17 V N -1.589 118.404 119.914 0.132 0.000 3.121 17 V HA 0.781 4.902 4.120 0.000 0.000 0.308 17 V C -1.114 175.033 176.094 0.088 0.000 1.492 17 V CA -0.780 61.542 62.300 0.035 0.000 1.034 17 V CB 1.440 33.199 31.823 -0.107 0.000 1.066 17 V HN 0.923 nan 8.190 nan 0.000 0.472 18 V N 0.550 120.438 119.914 -0.044 0.000 2.569 18 V HA 0.606 4.726 4.120 0.000 0.000 0.301 18 V C -1.737 174.350 176.094 -0.011 0.000 1.044 18 V CA -0.440 61.905 62.300 0.074 0.000 0.874 18 V CB 1.623 33.461 31.823 0.025 0.000 1.002 18 V HN 0.731 nan 8.190 nan 0.000 0.424 19 Y N 2.386 122.734 120.300 0.080 0.000 2.429 19 Y HA 0.544 5.094 4.550 0.000 0.000 0.342 19 Y C 0.253 176.187 175.900 0.056 0.000 1.004 19 Y CA -1.086 57.050 58.100 0.061 0.000 1.075 19 Y CB 1.718 40.201 38.460 0.039 0.000 1.214 19 Y HN 0.534 nan 8.280 nan 0.000 0.455 20 K N 2.023 122.541 120.400 0.197 0.000 2.276 20 K HA 0.788 5.108 4.320 0.000 0.000 0.283 20 K C -1.003 175.595 176.600 -0.003 0.000 1.044 20 K CA -0.154 56.167 56.287 0.056 0.000 0.944 20 K CB 0.448 32.908 32.500 -0.067 0.000 1.012 20 K HN 0.839 nan 8.250 nan 0.000 0.472 21 A N 3.899 126.674 122.820 -0.074 0.000 2.594 21 A HA 0.655 4.976 4.320 0.000 0.000 0.291 21 A C -1.601 175.955 177.584 -0.045 0.000 1.105 21 A CA -1.184 50.815 52.037 -0.062 0.000 0.694 21 A CB 1.301 20.222 19.000 -0.132 0.000 1.291 21 A HN 0.894 nan 8.150 nan 0.000 0.410 22 R N 1.347 121.871 120.500 0.041 0.000 2.502 22 R HA 0.447 4.787 4.340 0.000 0.000 0.300 22 R C -0.777 175.628 176.300 0.173 0.000 0.984 22 R CA -0.787 55.356 56.100 0.072 0.000 0.882 22 R CB 1.228 31.530 30.300 0.003 0.000 1.180 22 R HN 0.588 nan 8.270 nan 0.000 0.444 23 N N 3.292 122.122 118.700 0.216 0.000 2.417 23 N HA -0.069 4.672 4.740 0.000 0.000 0.272 23 N C 0.083 175.590 175.510 -0.005 0.000 1.304 23 N CA 0.409 53.517 53.050 0.097 0.000 0.906 23 N CB 0.834 39.358 38.487 0.061 0.000 1.135 23 N HN 0.680 nan 8.380 nan 0.000 0.483 24 K N 3.253 123.623 120.400 -0.051 0.000 2.103 24 K HA -0.133 4.187 4.320 0.000 0.000 0.207 24 K C 1.622 178.189 176.600 -0.054 0.000 1.048 24 K CA 1.343 57.602 56.287 -0.047 0.000 0.930 24 K CB 0.137 32.601 32.500 -0.061 0.000 0.716 24 K HN 0.534 nan 8.250 nan 0.000 0.444 25 L N -0.032 121.143 121.223 -0.081 0.000 2.168 25 L HA -0.066 4.274 4.340 0.000 0.000 0.203 25 L C 2.653 179.495 176.870 -0.047 0.000 1.078 25 L CA 1.282 56.083 54.840 -0.066 0.000 0.780 25 L CB -0.568 41.440 42.059 -0.085 0.000 0.939 25 L HN 0.289 nan 8.230 nan 0.000 0.451 26 T N -3.681 110.845 114.554 -0.047 0.000 3.054 26 T HA 0.188 4.538 4.350 0.000 0.000 0.259 26 T C 1.576 176.271 174.700 -0.008 0.000 1.092 26 T CA 0.662 62.747 62.100 -0.025 0.000 1.121 26 T CB 0.491 69.347 68.868 -0.021 0.000 0.912 26 T HN 0.460 nan 8.240 nan 0.000 0.489 27 G N 1.242 110.039 108.800 -0.005 0.000 2.199 27 G HA2 -0.279 3.682 3.960 0.000 0.000 0.254 27 G HA3 -0.279 3.682 3.960 0.000 0.000 0.254 27 G C -0.121 174.790 174.900 0.017 0.000 0.982 27 G CA 0.268 45.370 45.100 0.004 0.000 0.632 27 G HN 0.882 nan 8.290 nan 0.000 0.529 28 E N 0.660 120.878 120.200 0.031 0.000 2.415 28 E HA 0.369 4.719 4.350 0.000 0.000 0.263 28 E C 0.251 176.884 176.600 0.055 0.000 0.995 28 E CA -0.337 56.092 56.400 0.049 0.000 0.915 28 E CB 0.639 30.377 29.700 0.064 0.000 0.951 28 E HN 0.144 nan 8.360 nan 0.000 0.449 29 V N 5.988 125.916 119.914 0.025 0.000 2.465 29 V HA 0.253 4.373 4.120 0.000 0.000 0.279 29 V C 0.362 176.475 176.094 0.032 0.000 1.045 29 V CA -0.238 62.034 62.300 -0.047 0.000 0.938 29 V CB 0.961 32.670 31.823 -0.189 0.000 0.986 29 V HN 0.574 nan 8.190 nan 0.000 0.467 30 V N 2.332 122.259 119.914 0.021 0.000 3.158 30 V HA 1.047 5.167 4.120 0.000 0.000 0.311 30 V C -0.273 175.907 176.094 0.143 0.000 1.181 30 V CA -0.956 61.407 62.300 0.105 0.000 1.054 30 V CB 2.137 33.985 31.823 0.042 0.000 1.085 30 V HN 1.027 nan 8.190 nan 0.000 0.446 31 A N 2.052 124.999 122.820 0.212 0.000 2.304 31 A HA 0.851 5.171 4.320 0.000 0.000 0.314 31 A C -0.822 176.883 177.584 0.201 0.000 1.187 31 A CA -0.603 51.582 52.037 0.248 0.000 0.810 31 A CB 0.620 19.778 19.000 0.264 0.000 1.183 31 A HN 0.943 nan 8.150 nan 0.000 0.487 32 L N 2.577 123.894 121.223 0.156 0.000 2.296 32 L HA 0.510 4.851 4.340 0.000 0.000 0.286 32 L C 0.326 177.382 176.870 0.309 0.000 1.023 32 L CA -0.465 54.469 54.840 0.156 0.000 0.812 32 L CB 1.717 43.763 42.059 -0.021 0.000 1.223 32 L HN 0.768 nan 8.230 nan 0.000 0.421 33 K N 5.291 125.892 120.400 0.334 0.000 2.464 33 K HA 0.309 4.629 4.320 0.000 0.000 0.252 33 K C -0.612 176.127 176.600 0.233 0.000 1.000 33 K CA -0.721 55.745 56.287 0.298 0.000 0.951 33 K CB 0.930 33.624 32.500 0.323 0.000 1.183 33 K HN 0.570 nan 8.250 nan 0.000 0.445 34 K N 4.021 124.531 120.400 0.184 0.000 2.276 34 K HA 0.242 4.562 4.320 0.000 0.000 0.283 34 K C -0.775 175.793 176.600 -0.053 0.000 1.044 34 K CA -0.562 55.663 56.287 -0.103 0.000 0.944 34 K CB 0.788 33.121 32.500 -0.278 0.000 1.012 34 K HN 0.304 nan 8.250 nan 0.000 0.472 35 I N 3.415 123.915 120.570 -0.116 0.000 2.362 35 I HA 0.229 4.399 4.170 0.000 0.000 0.289 35 I C -0.105 175.984 176.117 -0.046 0.000 0.994 35 I CA -0.730 60.554 61.300 -0.027 0.000 1.158 35 I CB 1.648 39.613 38.000 -0.058 0.000 1.315 35 I HN 0.564 nan 8.210 nan 0.000 0.451 36 R N 6.276 126.809 120.500 0.055 0.000 2.347 36 R HA 0.408 4.748 4.340 0.000 0.000 0.304 36 R C 0.080 176.418 176.300 0.063 0.000 1.072 36 R CA -0.130 56.001 56.100 0.052 0.000 0.980 36 R CB 0.776 31.134 30.300 0.096 0.000 0.986 36 R HN 0.619 nan 8.270 nan 0.000 0.448 37 L N 1.166 122.405 121.223 0.028 0.000 3.013 37 L HA 0.210 4.550 4.340 0.000 0.000 0.181 37 L C 0.112 177.004 176.870 0.036 0.000 1.369 37 L CA -0.438 54.421 54.840 0.031 0.000 1.743 37 L CB 0.235 42.306 42.059 0.021 0.000 1.790 37 L HN 0.632 nan 8.230 nan 0.000 0.899 38 D N -0.235 120.178 120.400 0.022 0.000 3.124 38 D HA -0.126 4.514 4.640 0.000 0.000 0.212 38 D C 0.104 176.415 176.300 0.018 0.000 1.092 38 D CA 0.848 54.860 54.000 0.020 0.000 0.939 38 D CB -1.249 39.566 40.800 0.025 0.000 1.088 38 D HN 0.576 nan 8.370 nan 0.000 0.432 39 T N -0.052 114.511 114.554 0.016 0.000 0.541 39 T HA -0.311 4.039 4.350 0.000 0.000 0.774 39 T C 0.407 175.118 174.700 0.018 0.000 0.992 39 T CA 1.279 63.387 62.100 0.014 0.000 4.077 39 T CB -0.523 68.350 68.868 0.008 0.000 2.303 39 T HN 0.455 nan 8.240 nan 0.000 0.398 40 E N 1.197 121.407 120.200 0.015 0.000 1.544 40 E HA -0.200 4.151 4.350 0.000 0.000 0.167 40 E C 0.171 176.783 176.600 0.021 0.000 1.106 40 E CA 1.810 58.220 56.400 0.016 0.000 0.507 40 E CB -1.033 28.675 29.700 0.013 0.000 1.038 40 E HN 0.838 nan 8.360 nan 0.000 0.263 41 T N -0.012 114.557 114.554 0.025 0.000 2.527 41 T HA 0.233 4.583 4.350 0.000 0.000 0.181 41 T C -0.529 174.190 174.700 0.032 0.000 0.817 41 T CA 0.171 62.290 62.100 0.032 0.000 1.287 41 T CB 0.260 69.153 68.868 0.042 0.000 2.208 41 T HN 0.070 nan 8.240 nan 0.000 0.409 42 E N 0.680 120.903 120.200 0.039 0.000 2.714 42 E HA 0.408 4.759 4.350 0.000 0.000 0.219 42 E C 0.760 177.376 176.600 0.026 0.000 0.979 42 E CA 0.599 57.020 56.400 0.034 0.000 1.092 42 E CB 0.797 30.523 29.700 0.042 0.000 1.049 42 E HN 0.955 nan 8.360 nan 0.000 0.487 43 G N 0.873 109.688 108.800 0.026 0.000 2.553 43 G HA2 -0.304 3.656 3.960 0.000 0.000 0.242 43 G HA3 -0.304 3.656 3.960 0.000 0.000 0.242 43 G C -0.037 174.868 174.900 0.008 0.000 1.277 43 G CA -0.291 44.821 45.100 0.020 0.000 0.910 43 G HN 0.066 nan 8.290 nan 0.000 0.576 44 V N 2.645 122.560 119.914 0.001 0.000 2.521 44 V HA 0.368 4.488 4.120 0.000 0.000 0.286 44 V C -1.317 174.733 176.094 -0.073 0.000 1.034 44 V CA -0.369 61.910 62.300 -0.034 0.000 1.045 44 V CB 0.804 32.613 31.823 -0.023 0.000 0.974 44 V HN 0.633 nan 8.190 nan 0.000 0.480 45 P HA 0.012 nan 4.420 nan 0.000 0.262 45 P C 1.007 178.222 177.300 -0.141 0.000 1.182 45 P CA 0.322 63.295 63.100 -0.212 0.000 0.761 45 P CB 0.566 31.909 31.700 -0.595 0.000 0.795 46 S N 1.393 117.050 115.700 -0.071 0.000 2.419 46 S HA -0.173 4.297 4.470 0.000 0.000 0.233 46 S C 1.634 176.208 174.600 -0.045 0.000 1.016 46 S CA 1.713 59.889 58.200 -0.040 0.000 0.974 46 S CB -1.455 61.742 63.200 -0.005 0.000 0.786 46 S HN 0.575 nan 8.310 nan 0.000 0.492 47 T N -0.584 113.932 114.554 -0.064 0.000 2.915 47 T HA 0.261 4.611 4.350 0.000 0.000 0.269 47 T C 1.897 176.562 174.700 -0.058 0.000 1.071 47 T CA 0.868 62.943 62.100 -0.041 0.000 1.132 47 T CB -0.598 68.260 68.868 -0.015 0.000 0.878 47 T HN 0.562 nan 8.240 nan 0.000 0.479 48 A N 1.606 124.355 122.820 -0.118 0.000 1.935 48 A HA 0.242 4.562 4.320 0.000 0.000 0.214 48 A C 2.330 179.874 177.584 -0.067 0.000 1.178 48 A CA 0.510 52.490 52.037 -0.096 0.000 0.640 48 A CB -0.489 18.419 19.000 -0.154 0.000 0.825 48 A HN 0.415 nan 8.150 nan 0.000 0.447 49 I N 0.261 120.789 120.570 -0.070 0.000 2.151 49 I HA -0.257 3.913 4.170 0.000 0.000 0.243 49 I C 2.585 178.681 176.117 -0.035 0.000 1.080 49 I CA 1.675 62.942 61.300 -0.055 0.000 1.339 49 I CB -1.212 36.763 38.000 -0.042 0.000 1.039 49 I HN 0.370 nan 8.210 nan 0.000 0.409 50 R N 0.234 120.723 120.500 -0.019 0.000 2.066 50 R HA -0.164 4.176 4.340 0.000 0.000 0.232 50 R C 2.229 178.541 176.300 0.021 0.000 1.131 50 R CA 1.246 57.347 56.100 0.002 0.000 0.955 50 R CB -0.346 29.961 30.300 0.013 0.000 0.851 50 R HN 0.410 nan 8.270 nan 0.000 0.432 51 E N 0.954 121.175 120.200 0.035 0.000 2.070 51 E HA -0.222 4.128 4.350 0.000 0.000 0.197 51 E C 1.891 178.512 176.600 0.035 0.000 1.004 51 E CA 1.414 57.862 56.400 0.080 0.000 0.805 51 E CB -0.008 29.754 29.700 0.104 0.000 0.744 51 E HN 0.287 nan 8.360 nan 0.000 0.451 52 I N 0.635 121.200 120.570 -0.009 0.000 2.193 52 I HA -0.240 3.931 4.170 0.000 0.000 0.240 52 I C 2.716 178.795 176.117 -0.063 0.000 1.084 52 I CA 1.171 62.440 61.300 -0.052 0.000 1.365 52 I CB -0.401 37.548 38.000 -0.085 0.000 1.064 52 I HN 0.173 nan 8.210 nan 0.000 0.410 53 S N 1.595 117.264 115.700 -0.052 0.000 2.356 53 S HA -0.129 4.341 4.470 0.000 0.000 0.223 53 S C 2.027 176.599 174.600 -0.048 0.000 1.032 53 S CA 0.992 59.162 58.200 -0.049 0.000 1.005 53 S CB -0.968 62.209 63.200 -0.039 0.000 0.867 53 S HN 0.364 nan 8.310 nan 0.000 0.449 54 L N 0.104 121.305 121.223 -0.036 0.000 2.056 54 L HA -0.011 4.329 4.340 0.000 0.000 0.207 54 L C 2.658 179.459 176.870 -0.114 0.000 1.078 54 L CA 0.769 55.585 54.840 -0.040 0.000 0.749 54 L CB -0.595 41.477 42.059 0.021 0.000 0.901 54 L HN 0.280 nan 8.230 nan 0.000 0.433 55 L N 0.201 121.328 121.223 -0.158 0.000 2.083 55 L HA -0.184 4.156 4.340 0.000 0.000 0.209 55 L C 2.455 179.229 176.870 -0.160 0.000 1.083 55 L CA 1.727 56.417 54.840 -0.250 0.000 0.752 55 L CB -0.663 41.292 42.059 -0.173 0.000 0.899 55 L HN 0.139 nan 8.230 nan 0.000 0.433 56 K N -0.741 119.591 120.400 -0.113 0.000 2.211 56 K HA -0.219 4.101 4.320 0.000 0.000 0.204 56 K C 1.657 178.214 176.600 -0.073 0.000 1.047 56 K CA 1.350 57.582 56.287 -0.091 0.000 0.935 56 K CB -0.031 32.423 32.500 -0.077 0.000 0.728 56 K HN 0.325 nan 8.250 nan 0.000 0.452 57 E N 0.559 120.714 120.200 -0.074 0.000 2.489 57 E HA 0.041 4.391 4.350 0.000 0.000 0.193 57 E C -0.445 176.116 176.600 -0.066 0.000 1.057 57 E CA 0.019 56.384 56.400 -0.059 0.000 0.866 57 E CB 0.318 29.989 29.700 -0.047 0.000 0.916 57 E HN 0.111 nan 8.360 nan 0.000 0.500 58 L N 1.733 122.917 121.223 -0.065 0.000 2.408 58 L HA 0.354 4.694 4.340 0.000 0.000 0.257 58 L C -0.597 176.245 176.870 -0.045 0.000 1.053 58 L CA -0.368 54.480 54.840 0.015 0.000 0.922 58 L CB 0.985 42.985 42.059 -0.099 0.000 1.261 58 L HN 0.009 nan 8.230 nan 0.000 0.458 59 N N 2.029 120.704 118.700 -0.042 0.000 2.457 59 N HA 0.377 5.117 4.740 0.000 0.000 0.250 59 N C -1.108 174.141 175.510 -0.435 0.000 0.982 59 N CA -0.416 52.537 53.050 -0.162 0.000 0.941 59 N CB 0.701 39.136 38.487 -0.087 0.000 1.120 59 N HN 0.517 nan 8.380 nan 0.000 0.505 60 H N 2.555 121.316 119.070 -0.515 0.000 3.121 60 H HA 0.234 4.791 4.556 0.000 0.000 0.337 60 H C -2.372 172.760 175.328 -0.326 0.000 1.198 60 H CA -1.094 54.574 56.048 -0.632 0.000 1.274 60 H CB 1.793 30.919 29.762 -1.060 0.000 1.954 60 H HN 0.333 nan 8.280 nan 0.000 0.531 61 P HA -0.039 nan 4.420 nan 0.000 0.223 61 P C -0.202 177.018 177.300 -0.134 0.000 1.144 61 P CA 1.338 64.230 63.100 -0.346 0.000 0.783 61 P CB 0.190 31.648 31.700 -0.403 0.000 0.771 62 N N -1.376 117.381 118.700 0.095 0.000 2.214 62 N HA 0.203 4.944 4.740 0.000 0.000 0.214 62 N C -0.139 175.432 175.510 0.102 0.000 1.132 62 N CA -0.105 53.024 53.050 0.132 0.000 0.856 62 N CB 0.378 38.965 38.487 0.167 0.000 1.020 62 N HN 0.115 nan 8.380 nan 0.000 0.509 63 I N 1.606 122.229 120.570 0.088 0.000 2.418 63 I HA 0.225 4.395 4.170 0.000 0.000 0.287 63 I C 0.183 176.325 176.117 0.042 0.000 1.008 63 I CA -1.328 60.024 61.300 0.087 0.000 1.104 63 I CB 1.737 39.762 38.000 0.042 0.000 1.264 63 I HN -0.173 nan 8.210 nan 0.000 0.438 64 V N 3.257 123.214 119.914 0.072 0.000 2.872 64 V HA 0.001 4.121 4.120 0.000 0.000 0.302 64 V C 0.469 176.627 176.094 0.108 0.000 1.166 64 V CA -0.117 62.222 62.300 0.066 0.000 1.298 64 V CB -0.126 31.722 31.823 0.042 0.000 0.894 64 V HN 0.703 nan 8.190 nan 0.000 0.509 65 K N 3.128 123.599 120.400 0.118 0.000 2.211 65 K HA 0.437 4.758 4.320 0.000 0.000 0.275 65 K C -0.857 175.829 176.600 0.143 0.000 1.024 65 K CA -0.890 55.448 56.287 0.084 0.000 0.887 65 K CB 1.506 34.019 32.500 0.022 0.000 1.084 65 K HN 0.743 nan 8.250 nan 0.000 0.463 66 L N 6.454 127.674 121.223 -0.005 0.000 2.283 66 L HA 0.172 4.513 4.340 0.000 0.000 0.287 66 L C 0.657 177.408 176.870 -0.200 0.000 1.073 66 L CA 0.370 55.026 54.840 -0.307 0.000 0.822 66 L CB 0.423 42.261 42.059 -0.367 0.000 1.186 66 L HN 0.728 nan 8.230 nan 0.000 0.436 67 L N 2.923 124.037 121.223 -0.181 0.000 2.249 67 L HA 0.287 4.628 4.340 0.000 0.000 0.207 67 L C 0.120 176.942 176.870 -0.080 0.000 1.090 67 L CA 0.400 55.191 54.840 -0.081 0.000 0.802 67 L CB -0.064 41.989 42.059 -0.010 0.000 0.947 67 L HN 0.652 nan 8.230 nan 0.000 0.453 68 D N -2.269 118.054 120.400 -0.128 0.000 2.694 68 D HA 0.281 4.921 4.640 0.000 0.000 0.260 68 D C -1.499 174.735 176.300 -0.110 0.000 1.250 68 D CA -0.234 53.719 54.000 -0.078 0.000 0.763 68 D CB 2.433 43.239 40.800 0.011 0.000 1.311 68 D HN -0.370 nan 8.370 nan 0.000 0.420 69 V N 2.607 122.484 119.914 -0.060 0.000 2.357 69 V HA 0.416 4.537 4.120 0.000 0.000 0.281 69 V C 0.075 176.195 176.094 0.043 0.000 1.015 69 V CA -0.561 61.711 62.300 -0.046 0.000 0.827 69 V CB 1.141 32.907 31.823 -0.096 0.000 1.018 69 V HN 0.443 nan 8.190 nan 0.000 0.432 70 I N 4.740 125.380 120.570 0.116 0.000 2.294 70 I HA 0.252 4.422 4.170 0.000 0.000 0.295 70 I C 0.409 176.673 176.117 0.246 0.000 1.098 70 I CA -0.054 61.353 61.300 0.178 0.000 1.277 70 I CB 0.155 38.270 38.000 0.192 0.000 1.434 70 I HN 0.614 nan 8.210 nan 0.000 0.498 71 H N 6.020 125.134 119.070 0.075 0.000 2.705 71 H HA 0.355 4.911 4.556 0.000 0.000 0.291 71 H C -0.671 174.690 175.328 0.055 0.000 1.085 71 H CA -0.343 55.735 56.048 0.051 0.000 1.357 71 H CB 0.720 30.495 29.762 0.022 0.000 1.419 71 H HN 0.487 nan 8.280 nan 0.000 0.462 72 T N 3.432 118.029 114.554 0.071 0.000 2.916 72 T HA -0.000 4.350 4.350 0.000 0.000 0.292 72 T C 1.138 175.778 174.700 -0.100 0.000 1.055 72 T CA -0.855 61.229 62.100 -0.027 0.000 1.009 72 T CB 2.143 71.054 68.868 0.071 0.000 1.118 72 T HN 0.730 nan 8.240 nan 0.000 0.497 73 E N 1.000 121.139 120.200 -0.102 0.000 2.118 73 E HA -0.210 4.140 4.350 0.000 0.000 0.195 73 E C 1.171 177.751 176.600 -0.033 0.000 0.992 73 E CA 1.830 58.179 56.400 -0.085 0.000 0.804 73 E CB 0.043 29.707 29.700 -0.061 0.000 0.741 73 E HN 0.561 nan 8.360 nan 0.000 0.458 74 N N 0.725 119.419 118.700 -0.011 0.000 2.207 74 N HA -0.055 4.685 4.740 0.000 0.000 0.182 74 N C 0.190 175.696 175.510 -0.006 0.000 1.020 74 N CA 1.263 54.314 53.050 0.001 0.000 0.858 74 N CB 0.057 38.552 38.487 0.013 0.000 0.991 74 N HN 0.103 nan 8.380 nan 0.000 0.427 75 K N -0.395 119.998 120.400 -0.012 0.000 2.522 75 K HA 0.495 4.815 4.320 0.000 0.000 0.275 75 K C -1.704 174.872 176.600 -0.040 0.000 1.006 75 K CA -0.875 55.372 56.287 -0.068 0.000 0.890 75 K CB 1.784 34.172 32.500 -0.186 0.000 1.475 75 K HN 0.018 nan 8.250 nan 0.000 0.441 76 L N 1.232 122.395 121.223 -0.099 0.000 2.376 76 L HA 0.467 4.807 4.340 0.000 0.000 0.275 76 L C -1.823 174.984 176.870 -0.105 0.000 0.987 76 L CA -0.638 54.201 54.840 -0.001 0.000 0.828 76 L CB 1.082 43.165 42.059 0.040 0.000 1.249 76 L HN 0.565 nan 8.230 nan 0.000 0.409 77 Y N 5.423 125.750 120.300 0.046 0.000 2.328 77 Y HA 0.486 5.036 4.550 0.000 0.000 0.337 77 Y C -0.270 175.620 175.900 -0.017 0.000 1.008 77 Y CA -0.511 57.601 58.100 0.021 0.000 1.129 77 Y CB 1.489 39.954 38.460 0.009 0.000 1.185 77 Y HN 0.363 nan 8.280 nan 0.000 0.476 78 L N 5.181 126.491 121.223 0.145 0.000 2.272 78 L HA 0.481 4.821 4.340 0.000 0.000 0.289 78 L C -0.730 176.099 176.870 -0.069 0.000 1.032 78 L CA -1.016 53.803 54.840 -0.035 0.000 0.810 78 L CB 1.072 43.124 42.059 -0.012 0.000 1.205 78 L HN 0.302 nan 8.230 nan 0.000 0.422 79 V N 4.149 123.937 119.914 -0.210 0.000 2.350 79 V HA 0.409 4.529 4.120 0.000 0.000 0.276 79 V C -0.177 175.761 176.094 -0.260 0.000 1.028 79 V CA -0.200 62.009 62.300 -0.152 0.000 0.860 79 V CB 0.966 32.742 31.823 -0.078 0.000 0.990 79 V HN 0.413 nan 8.190 nan 0.000 0.453 80 F N 2.058 122.014 119.950 0.009 0.000 2.575 80 F HA 0.499 5.026 4.527 0.000 0.000 0.330 80 F C 0.745 176.565 175.800 0.034 0.000 1.056 80 F CA -1.021 56.990 58.000 0.018 0.000 0.964 80 F CB 1.375 40.386 39.000 0.019 0.000 1.258 80 F HN 0.605 nan 8.300 nan 0.000 0.484 81 E N 0.795 121.152 120.200 0.262 0.000 2.404 81 E HA 0.156 4.506 4.350 0.000 0.000 0.261 81 E C -1.337 175.355 176.600 0.154 0.000 1.074 81 E CA -0.393 56.103 56.400 0.160 0.000 0.917 81 E CB 0.948 30.704 29.700 0.093 0.000 0.965 81 E HN 0.459 nan 8.360 nan 0.000 0.433 82 F N 2.421 122.366 119.950 -0.009 0.000 2.399 82 F HA 0.478 5.005 4.527 0.000 0.000 0.334 82 F C -1.360 174.347 175.800 -0.156 0.000 1.097 82 F CA -0.860 57.099 58.000 -0.070 0.000 1.076 82 F CB 0.854 39.805 39.000 -0.082 0.000 1.162 82 F HN 0.387 nan 8.300 nan 0.000 0.495 83 L N 5.821 126.236 121.223 -1.348 0.000 2.401 83 L HA 0.312 4.652 4.340 0.000 0.000 0.266 83 L C 0.896 176.954 176.870 -1.353 0.000 0.991 83 L CA -0.570 53.644 54.840 -1.043 0.000 0.818 83 L CB 1.908 43.672 42.059 -0.492 0.000 1.321 83 L HN 0.620 nan 8.230 nan 0.000 0.413 84 H N 0.569 119.326 119.070 -0.522 0.000 2.422 84 H HA -0.074 4.483 4.556 0.000 0.000 0.298 84 H C 0.377 175.626 175.328 -0.131 0.000 1.098 84 H CA 1.084 57.022 56.048 -0.183 0.000 1.315 84 H CB 0.449 30.216 29.762 0.008 0.000 1.382 84 H HN 0.541 nan 8.280 nan 0.000 0.523 85 Q N 0.312 120.065 119.800 -0.080 0.000 2.782 85 Q HA 0.222 4.562 4.340 0.000 0.000 0.308 85 Q C -1.984 173.961 176.000 -0.091 0.000 0.883 85 Q CA -0.776 55.006 55.803 -0.035 0.000 0.755 85 Q CB 1.738 30.512 28.738 0.060 0.000 1.454 85 Q HN 0.238 nan 8.270 nan 0.000 0.452 86 D N -0.249 120.125 120.400 -0.044 0.000 2.350 86 D HA 0.292 4.932 4.640 0.000 0.000 0.238 86 D C 0.282 176.580 176.300 -0.003 0.000 0.989 86 D CA -0.730 53.231 54.000 -0.066 0.000 0.921 86 D CB 0.883 41.644 40.800 -0.065 0.000 1.297 86 D HN 0.481 nan 8.370 nan 0.000 0.490 87 L N 1.015 122.216 121.223 -0.036 0.000 2.079 87 L HA -0.093 4.247 4.340 0.000 0.000 0.210 87 L C 2.038 178.980 176.870 0.120 0.000 1.081 87 L CA 1.873 56.740 54.840 0.045 0.000 0.752 87 L CB -0.703 41.337 42.059 -0.032 0.000 0.896 87 L HN 0.655 nan 8.230 nan 0.000 0.433 88 K N -0.535 119.904 120.400 0.064 0.000 1.985 88 K HA -0.227 4.093 4.320 0.000 0.000 0.210 88 K C 2.181 178.828 176.600 0.078 0.000 1.047 88 K CA 1.772 58.102 56.287 0.071 0.000 0.932 88 K CB -0.067 32.464 32.500 0.051 0.000 0.716 88 K HN 0.264 nan 8.250 nan 0.000 0.439 89 K N -0.037 120.409 120.400 0.077 0.000 2.015 89 K HA -0.220 4.100 4.320 0.000 0.000 0.216 89 K C 2.036 178.701 176.600 0.108 0.000 1.052 89 K CA 2.154 58.488 56.287 0.079 0.000 0.937 89 K CB -0.444 32.103 32.500 0.079 0.000 0.719 89 K HN 0.141 nan 8.250 nan 0.000 0.446 90 F N 1.362 121.322 119.950 0.016 0.000 2.161 90 F HA -0.211 4.316 4.527 0.000 0.000 0.300 90 F C 2.136 177.951 175.800 0.025 0.000 1.089 90 F CA 1.531 59.549 58.000 0.030 0.000 1.282 90 F CB -0.152 38.875 39.000 0.044 0.000 1.010 90 F HN -0.002 nan 8.300 nan 0.000 0.485 91 M N -0.031 119.556 119.600 -0.021 0.000 2.117 91 M HA -0.223 4.257 4.480 0.000 0.000 0.262 91 M C 1.798 178.006 176.300 -0.152 0.000 1.065 91 M CA 1.827 57.056 55.300 -0.118 0.000 1.114 91 M CB -0.440 32.178 32.600 0.031 0.000 1.361 91 M HN 0.056 nan 8.290 nan 0.000 0.408 92 D N 0.403 120.757 120.400 -0.077 0.000 2.097 92 D HA -0.108 4.532 4.640 0.000 0.000 0.195 92 D C 1.870 178.109 176.300 -0.101 0.000 0.989 92 D CA 1.661 55.625 54.000 -0.060 0.000 0.827 92 D CB -0.356 40.435 40.800 -0.014 0.000 0.966 92 D HN 0.357 nan 8.370 nan 0.000 0.456 93 A N 0.261 123.005 122.820 -0.127 0.000 2.186 93 A HA -0.084 4.236 4.320 0.000 0.000 0.219 93 A C 2.158 179.621 177.584 -0.202 0.000 1.159 93 A CA 1.297 53.258 52.037 -0.128 0.000 0.680 93 A CB -0.122 18.828 19.000 -0.083 0.000 0.787 93 A HN 0.127 nan 8.150 nan 0.000 0.467 94 S N -1.514 114.003 115.700 -0.304 0.000 2.526 94 S HA 0.355 4.825 4.470 0.000 0.000 0.220 94 S C 1.987 176.481 174.600 -0.176 0.000 1.017 94 S CA 0.350 58.369 58.200 -0.301 0.000 0.930 94 S CB 0.177 63.067 63.200 -0.516 0.000 0.856 94 S HN 0.773 nan 8.310 nan 0.000 0.497 95 A N 1.835 124.572 122.820 -0.138 0.000 2.038 95 A HA -0.178 4.142 4.320 0.000 0.000 0.224 95 A C 1.859 179.403 177.584 -0.067 0.000 1.190 95 A CA 1.459 53.445 52.037 -0.086 0.000 0.668 95 A CB -0.527 18.437 19.000 -0.059 0.000 0.820 95 A HN 0.439 nan 8.150 nan 0.000 0.474 96 L N -2.286 118.899 121.223 -0.063 0.000 2.298 96 L HA 0.036 4.376 4.340 0.000 0.000 0.209 96 L C 2.319 179.164 176.870 -0.041 0.000 1.084 96 L CA 2.034 56.848 54.840 -0.044 0.000 0.816 96 L CB -1.003 41.037 42.059 -0.032 0.000 0.967 96 L HN 0.399 nan 8.230 nan 0.000 0.460 97 T N -1.014 113.509 114.554 -0.052 0.000 3.037 97 T HA 0.344 4.694 4.350 0.000 0.000 0.252 97 T C 0.647 175.321 174.700 -0.044 0.000 1.073 97 T CA 0.728 62.807 62.100 -0.035 0.000 1.091 97 T CB 0.315 69.175 68.868 -0.012 0.000 0.935 97 T HN 0.527 nan 8.240 nan 0.000 0.488 98 G N 1.082 109.833 108.800 -0.082 0.000 2.690 98 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 98 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 98 G C -0.782 174.049 174.900 -0.115 0.000 1.277 98 G CA -0.874 44.178 45.100 -0.080 0.000 0.799 98 G HN 0.402 nan 8.290 nan 0.000 0.613 99 I N 2.128 122.644 120.570 -0.090 0.000 2.315 99 I HA 0.297 4.467 4.170 0.000 0.000 0.291 99 I C -1.866 174.245 176.117 -0.009 0.000 1.006 99 I CA -1.980 59.266 61.300 -0.089 0.000 1.265 99 I CB 1.804 39.811 38.000 0.012 0.000 1.387 99 I HN 0.198 nan 8.210 nan 0.000 0.475 100 P HA 0.067 nan 4.420 nan 0.000 0.267 100 P C 0.700 178.032 177.300 0.055 0.000 1.205 100 P CA -0.232 62.908 63.100 0.068 0.000 0.765 100 P CB 0.714 32.505 31.700 0.151 0.000 0.828 101 L N 6.185 127.442 121.223 0.056 0.000 2.089 101 L HA -0.198 4.142 4.340 0.000 0.000 0.213 101 L C -0.685 176.195 176.870 0.016 0.000 1.079 101 L CA 2.589 57.469 54.840 0.066 0.000 0.758 101 L CB -1.815 40.275 42.059 0.051 0.000 0.891 101 L HN 0.521 nan 8.230 nan 0.000 0.433 102 P HA -0.219 nan 4.420 nan 0.000 0.214 102 P C 1.842 179.101 177.300 -0.069 0.000 1.163 102 P CA 1.200 64.274 63.100 -0.044 0.000 0.889 102 P CB 0.020 31.703 31.700 -0.027 0.000 0.790 103 L N -0.864 120.309 121.223 -0.083 0.000 2.017 103 L HA -0.132 4.208 4.340 0.000 0.000 0.208 103 L C 2.293 179.007 176.870 -0.259 0.000 1.073 103 L CA 1.666 56.338 54.840 -0.280 0.000 0.745 103 L CB -1.266 40.641 42.059 -0.253 0.000 0.894 103 L HN -0.107 nan 8.230 nan 0.000 0.432 104 I N -0.711 119.850 120.570 -0.016 0.000 2.194 104 I HA -0.385 3.785 4.170 0.000 0.000 0.246 104 I C 2.566 178.812 176.117 0.215 0.000 1.093 104 I CA 1.626 63.026 61.300 0.166 0.000 1.355 104 I CB -0.382 37.775 38.000 0.261 0.000 1.046 104 I HN 0.307 nan 8.210 nan 0.000 0.413 105 K N 0.369 120.859 120.400 0.150 0.000 2.025 105 K HA -0.201 4.119 4.320 0.000 0.000 0.207 105 K C 2.407 179.138 176.600 0.217 0.000 1.049 105 K CA 1.767 58.154 56.287 0.167 0.000 0.933 105 K CB -0.131 32.296 32.500 -0.122 0.000 0.714 105 K HN 0.121 nan 8.250 nan 0.000 0.438 106 S N -0.440 115.309 115.700 0.081 0.000 2.359 106 S HA -0.178 4.292 4.470 0.000 0.000 0.224 106 S C 1.962 176.717 174.600 0.259 0.000 1.035 106 S CA 1.210 59.480 58.200 0.117 0.000 1.018 106 S CB -0.387 62.802 63.200 -0.017 0.000 0.876 106 S HN 0.352 nan 8.310 nan 0.000 0.448 107 Y N 1.179 121.547 120.300 0.113 0.000 2.145 107 Y HA -0.023 4.527 4.550 0.000 0.000 0.286 107 Y C 2.355 178.300 175.900 0.075 0.000 1.145 107 Y CA 0.726 58.869 58.100 0.073 0.000 1.148 107 Y CB -1.375 37.123 38.460 0.063 0.000 0.981 107 Y HN 0.307 nan 8.280 nan 0.000 0.507 108 L N -0.814 120.586 121.223 0.296 0.000 2.012 108 L HA -0.224 4.117 4.340 0.000 0.000 0.210 108 L C 2.267 179.228 176.870 0.153 0.000 1.073 108 L CA 1.533 56.483 54.840 0.184 0.000 0.748 108 L CB -1.190 40.936 42.059 0.112 0.000 0.891 108 L HN 0.113 nan 8.230 nan 0.000 0.431 109 F N 0.473 120.398 119.950 -0.042 0.000 2.043 109 F HA -0.305 4.223 4.527 0.000 0.000 0.297 109 F C 2.532 178.198 175.800 -0.224 0.000 1.121 109 F CA 2.263 60.000 58.000 -0.439 0.000 1.199 109 F CB -0.687 38.046 39.000 -0.445 0.000 0.968 109 F HN 0.268 nan 8.300 nan 0.000 0.478 110 Q N 0.052 119.820 119.800 -0.054 0.000 2.030 110 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 110 Q C 2.405 178.337 176.000 -0.114 0.000 0.986 110 Q CA 2.161 57.903 55.803 -0.103 0.000 0.843 110 Q CB -0.585 28.175 28.738 0.037 0.000 0.904 110 Q HN 0.460 nan 8.270 nan 0.000 0.420 111 L N 0.436 121.622 121.223 -0.061 0.000 2.043 111 L HA -0.248 4.093 4.340 0.000 0.000 0.212 111 L C 2.384 179.185 176.870 -0.114 0.000 1.075 111 L CA 1.090 55.881 54.840 -0.081 0.000 0.752 111 L CB -0.533 41.494 42.059 -0.052 0.000 0.891 111 L HN 0.265 nan 8.230 nan 0.000 0.432 112 L N -0.907 120.238 121.223 -0.130 0.000 2.191 112 L HA -0.225 4.115 4.340 0.000 0.000 0.212 112 L C 2.687 179.443 176.870 -0.190 0.000 1.103 112 L CA 1.098 55.856 54.840 -0.136 0.000 0.769 112 L CB -0.414 41.568 42.059 -0.128 0.000 0.908 112 L HN 0.358 nan 8.230 nan 0.000 0.438 113 Q N -0.553 119.092 119.800 -0.259 0.000 2.049 113 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 113 Q C 2.381 178.206 176.000 -0.291 0.000 0.971 113 Q CA 1.324 56.986 55.803 -0.237 0.000 0.833 113 Q CB -0.376 28.245 28.738 -0.195 0.000 0.896 113 Q HN 0.589 nan 8.270 nan 0.000 0.434 114 G N 1.011 109.656 108.800 -0.257 0.000 2.442 114 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 114 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 114 G C 1.347 176.140 174.900 -0.179 0.000 1.141 114 G CA 0.526 45.447 45.100 -0.298 0.000 0.763 114 G HN 0.153 nan 8.290 nan 0.000 0.554 115 L N 1.173 122.287 121.223 -0.182 0.000 2.072 115 L HA 0.256 4.596 4.340 0.000 0.000 0.205 115 L C 3.168 179.822 176.870 -0.361 0.000 1.079 115 L CA 1.741 56.406 54.840 -0.292 0.000 0.752 115 L CB -0.872 41.037 42.059 -0.251 0.000 0.906 115 L HN 0.251 nan 8.230 nan 0.000 0.436 116 A N -1.267 121.455 122.820 -0.163 0.000 1.940 116 A HA -0.296 4.024 4.320 0.000 0.000 0.219 116 A C 2.285 179.874 177.584 0.008 0.000 1.176 116 A CA 1.955 53.969 52.037 -0.038 0.000 0.631 116 A CB -1.075 17.918 19.000 -0.011 0.000 0.814 116 A HN 0.454 nan 8.150 nan 0.000 0.446 117 F N 0.264 120.116 119.950 -0.163 0.000 2.075 117 F HA -0.226 4.301 4.527 0.000 0.000 0.297 117 F C 2.590 178.476 175.800 0.144 0.000 1.113 117 F CA 1.716 59.689 58.000 -0.045 0.000 1.218 117 F CB -0.634 38.161 39.000 -0.342 0.000 0.984 117 F HN 0.313 nan 8.300 nan 0.000 0.472 118 C N 0.116 119.503 119.300 0.146 0.000 2.398 118 C HA -0.243 4.217 4.460 0.000 0.000 0.276 118 C C 2.739 177.869 174.990 0.234 0.000 1.222 118 C CA 1.383 60.509 59.018 0.180 0.000 1.746 118 C CB -1.596 26.249 27.740 0.175 0.000 2.039 118 C HN 0.520 nan 8.230 nan 0.000 0.470 119 H N -0.087 119.090 119.070 0.179 0.000 2.423 119 H HA -0.023 4.533 4.556 0.000 0.000 0.297 119 H C 2.475 177.845 175.328 0.071 0.000 1.075 119 H CA 1.409 57.583 56.048 0.210 0.000 1.342 119 H CB -0.727 29.142 29.762 0.178 0.000 1.395 119 H HN 0.368 nan 8.280 nan 0.000 0.530 120 S N -0.010 115.714 115.700 0.039 0.000 2.474 120 S HA -0.093 4.378 4.470 0.000 0.000 0.235 120 S C 0.582 174.849 174.600 -0.554 0.000 0.997 120 S CA 0.669 58.722 58.200 -0.245 0.000 0.949 120 S CB -0.111 62.867 63.200 -0.370 0.000 0.766 120 S HN 0.584 nan 8.310 nan 0.000 0.517 121 H N 0.447 119.384 119.070 -0.221 0.000 2.467 121 H HA 0.298 4.854 4.556 0.000 0.000 0.275 121 H C 0.205 175.403 175.328 -0.217 0.000 1.131 121 H CA -0.388 55.515 56.048 -0.242 0.000 0.989 121 H CB 0.025 29.605 29.762 -0.302 0.000 1.696 121 H HN 0.228 nan 8.280 nan 0.000 0.574 122 R N -1.227 119.122 120.500 -0.252 0.000 3.251 122 R HA -0.144 4.196 4.340 0.000 0.000 0.249 122 R C -1.619 174.490 176.300 -0.319 0.000 0.949 122 R CA 0.417 56.062 56.100 -0.759 0.000 0.645 122 R CB -3.100 26.633 30.300 -0.943 0.000 1.065 122 R HN 0.129 nan 8.270 nan 0.000 0.452 123 V N 1.637 121.682 119.914 0.218 0.000 2.531 123 V HA 0.448 4.568 4.120 0.000 0.000 0.301 123 V C 0.260 176.683 176.094 0.548 0.000 1.034 123 V CA -0.840 61.669 62.300 0.347 0.000 0.865 123 V CB 1.913 33.897 31.823 0.269 0.000 0.995 123 V HN 0.347 nan 8.190 nan 0.000 0.424 124 L N 4.336 125.838 121.223 0.465 0.000 2.282 124 L HA 0.471 4.811 4.340 0.000 0.000 0.288 124 L C 1.373 178.417 176.870 0.290 0.000 1.033 124 L CA -0.594 54.476 54.840 0.383 0.000 0.807 124 L CB 1.137 43.349 42.059 0.255 0.000 1.209 124 L HN 0.763 nan 8.230 nan 0.000 0.423 125 H N 5.118 124.293 119.070 0.174 0.000 2.333 125 H HA 0.003 4.559 4.556 0.000 0.000 0.302 125 H C 0.701 176.013 175.328 -0.027 0.000 1.075 125 H CA 1.301 57.325 56.048 -0.040 0.000 1.348 125 H CB 0.523 30.171 29.762 -0.190 0.000 1.393 125 H HN 0.604 nan 8.280 nan 0.000 0.509 126 R N 0.063 120.705 120.500 0.236 0.000 3.953 126 R HA -0.204 4.136 4.340 0.000 0.000 0.340 126 R C -0.611 175.773 176.300 0.141 0.000 1.195 126 R CA 1.067 57.264 56.100 0.161 0.000 0.929 126 R CB -1.686 28.686 30.300 0.120 0.000 1.402 126 R HN 0.389 nan 8.270 nan 0.000 0.540 127 D N -0.194 120.377 120.400 0.286 0.000 3.285 127 D HA 0.163 4.803 4.640 0.000 0.000 0.314 127 D C -0.572 175.809 176.300 0.135 0.000 1.601 127 D CA -0.219 53.883 54.000 0.171 0.000 0.772 127 D CB 0.382 41.223 40.800 0.068 0.000 1.312 127 D HN 0.113 nan 8.370 nan 0.000 0.550 128 L N 2.151 123.368 121.223 -0.009 0.000 2.433 128 L HA 0.295 4.635 4.340 0.000 0.000 0.275 128 L C 0.447 177.135 176.870 -0.303 0.000 1.128 128 L CA 0.434 55.103 54.840 -0.285 0.000 0.875 128 L CB 0.319 42.205 42.059 -0.288 0.000 1.171 128 L HN 0.147 nan 8.230 nan 0.000 0.463 129 K N 2.926 123.095 120.400 -0.385 0.000 2.556 129 K HA 0.446 4.767 4.320 0.000 0.000 0.274 129 K C -2.751 173.615 176.600 -0.389 0.000 0.966 129 K CA -1.625 54.264 56.287 -0.664 0.000 0.865 129 K CB 1.853 34.069 32.500 -0.474 0.000 1.444 129 K HN -0.105 nan 8.250 nan 0.000 0.433 130 P HA -0.226 nan 4.420 nan 0.000 0.220 130 P C 0.543 177.786 177.300 -0.096 0.000 1.144 130 P CA 1.230 64.246 63.100 -0.141 0.000 0.800 130 P CB 0.142 31.821 31.700 -0.034 0.000 0.772 131 Q N -1.590 118.154 119.800 -0.094 0.000 2.331 131 Q HA 0.022 4.362 4.340 0.000 0.000 0.203 131 Q C 0.926 176.873 176.000 -0.090 0.000 0.944 131 Q CA 0.971 56.734 55.803 -0.067 0.000 0.892 131 Q CB -0.998 27.713 28.738 -0.046 0.000 0.983 131 Q HN 0.355 nan 8.270 nan 0.000 0.482 132 N N 0.568 119.199 118.700 -0.116 0.000 2.314 132 N HA 0.194 4.934 4.740 0.000 0.000 0.200 132 N C -0.373 175.053 175.510 -0.141 0.000 1.135 132 N CA 0.161 53.145 53.050 -0.111 0.000 0.835 132 N CB 0.604 39.042 38.487 -0.081 0.000 0.989 132 N HN 0.225 nan 8.380 nan 0.000 0.478 133 L N 1.083 122.214 121.223 -0.154 0.000 2.341 133 L HA 0.506 4.846 4.340 0.000 0.000 0.278 133 L C -0.338 176.425 176.870 -0.178 0.000 1.005 133 L CA -0.620 54.114 54.840 -0.176 0.000 0.818 133 L CB 1.867 43.808 42.059 -0.197 0.000 1.259 133 L HN -0.249 nan 8.230 nan 0.000 0.418 134 L N 4.901 126.010 121.223 -0.191 0.000 2.325 134 L HA 0.663 5.003 4.340 0.000 0.000 0.278 134 L C -0.326 176.396 176.870 -0.247 0.000 1.023 134 L CA -0.728 53.988 54.840 -0.207 0.000 0.811 134 L CB 2.026 43.961 42.059 -0.207 0.000 1.249 134 L HN 0.533 nan 8.230 nan 0.000 0.431 135 I N -0.419 120.005 120.570 -0.244 0.000 2.647 135 I HA 0.587 4.757 4.170 0.000 0.000 0.295 135 I C -1.041 175.005 176.117 -0.118 0.000 1.078 135 I CA -0.760 60.391 61.300 -0.249 0.000 1.048 135 I CB 2.051 39.823 38.000 -0.379 0.000 1.239 135 I HN 0.592 nan 8.210 nan 0.000 0.421 136 N N 1.565 120.248 118.700 -0.029 0.000 2.563 136 N HA 0.338 5.078 4.740 0.000 0.000 0.288 136 N C 0.696 176.287 175.510 0.135 0.000 1.246 136 N CA -0.245 52.909 53.050 0.173 0.000 0.946 136 N CB 0.598 39.178 38.487 0.156 0.000 1.213 136 N HN 0.713 nan 8.380 nan 0.000 0.578 137 T N -4.366 110.271 114.554 0.138 0.000 3.163 137 T HA 0.016 4.367 4.350 0.000 0.000 0.260 137 T C 0.733 175.436 174.700 0.005 0.000 1.156 137 T CA 0.867 62.931 62.100 -0.060 0.000 1.072 137 T CB -0.277 68.427 68.868 -0.273 0.000 0.937 137 T HN 0.567 nan 8.240 nan 0.000 0.528 138 E N 0.525 120.756 120.200 0.052 0.000 2.474 138 E HA 0.383 4.733 4.350 0.000 0.000 0.195 138 E C 1.525 178.155 176.600 0.050 0.000 1.039 138 E CA 0.525 56.951 56.400 0.044 0.000 0.881 138 E CB -0.224 29.506 29.700 0.050 0.000 0.970 138 E HN 0.590 nan 8.360 nan 0.000 0.486 139 G N -0.551 108.295 108.800 0.076 0.000 2.176 139 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 139 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 139 G C 0.364 175.385 174.900 0.200 0.000 0.986 139 G CA -0.008 45.166 45.100 0.123 0.000 0.643 139 G HN 0.494 nan 8.290 nan 0.000 0.522 140 A N -0.186 122.701 122.820 0.112 0.000 2.316 140 A HA 0.846 5.166 4.320 0.000 0.000 0.284 140 A C -0.020 177.542 177.584 -0.036 0.000 1.115 140 A CA 0.203 52.273 52.037 0.055 0.000 0.812 140 A CB 0.930 19.934 19.000 0.007 0.000 1.064 140 A HN 1.505 nan 8.150 nan 0.000 0.489 141 I N 0.597 121.107 120.570 -0.101 0.000 2.656 141 I HA 0.573 4.743 4.170 0.000 0.000 0.292 141 I C -1.143 174.878 176.117 -0.159 0.000 1.144 141 I CA -0.538 60.597 61.300 -0.274 0.000 1.038 141 I CB 1.801 39.465 38.000 -0.561 0.000 1.244 141 I HN 0.744 nan 8.210 nan 0.000 0.420 142 K N 7.128 127.433 120.400 -0.158 0.000 2.508 142 K HA 0.544 4.864 4.320 0.000 0.000 0.260 142 K C -1.447 175.108 176.600 -0.074 0.000 0.949 142 K CA -0.879 55.357 56.287 -0.085 0.000 0.834 142 K CB 2.459 34.928 32.500 -0.051 0.000 1.365 142 K HN 0.477 nan 8.250 nan 0.000 0.437 143 L N 2.102 123.321 121.223 -0.005 0.000 2.410 143 L HA 0.418 4.758 4.340 0.000 0.000 0.273 143 L C 0.236 177.207 176.870 0.169 0.000 1.152 143 L CA -0.078 54.771 54.840 0.016 0.000 0.855 143 L CB 0.616 42.732 42.059 0.095 0.000 1.129 143 L HN 0.806 nan 8.230 nan 0.000 0.463 144 A N 2.261 125.130 122.820 0.082 0.000 2.475 144 A HA 0.509 4.829 4.320 0.000 0.000 0.281 144 A C -0.438 177.209 177.584 0.105 0.000 1.263 144 A CA -0.433 51.667 52.037 0.105 0.000 0.776 144 A CB 1.147 20.101 19.000 -0.077 0.000 1.347 144 A HN 0.760 nan 8.150 nan 0.000 0.443 145 D N -1.336 119.092 120.400 0.048 0.000 3.278 145 D HA -0.148 4.493 4.640 0.000 0.000 0.233 145 D C -0.973 175.255 176.300 -0.120 0.000 1.149 145 D CA 0.615 54.615 54.000 -0.001 0.000 0.957 145 D CB -0.858 39.920 40.800 -0.037 0.000 0.913 145 D HN 0.402 nan 8.370 nan 0.000 0.409 146 F N 0.357 120.246 119.950 -0.102 0.000 2.898 146 F HA 0.335 4.863 4.527 0.000 0.000 0.290 146 F C 2.093 177.814 175.800 -0.132 0.000 1.195 146 F CA 0.212 58.093 58.000 -0.197 0.000 1.387 146 F CB 0.547 39.505 39.000 -0.071 0.000 0.976 146 F HN 0.311 nan 8.300 nan 0.000 0.510 147 G N -0.448 108.334 108.800 -0.030 0.000 2.511 147 G HA2 -0.073 3.887 3.960 0.000 0.000 0.217 147 G HA3 -0.073 3.887 3.960 0.000 0.000 0.217 147 G C 1.332 176.219 174.900 -0.022 0.000 1.133 147 G CA 0.419 45.521 45.100 0.002 0.000 0.792 147 G HN 0.219 nan 8.290 nan 0.000 0.539 148 L N 0.428 121.596 121.223 -0.091 0.000 2.693 148 L HA 0.433 4.773 4.340 0.000 0.000 0.235 148 L C 1.538 178.379 176.870 -0.049 0.000 1.127 148 L CA -0.440 54.369 54.840 -0.052 0.000 0.914 148 L CB -0.707 41.326 42.059 -0.044 0.000 1.193 148 L HN 0.187 nan 8.230 nan 0.000 0.502 149 A N 1.604 124.373 122.820 -0.083 0.000 2.406 149 A HA 0.446 4.766 4.320 0.000 0.000 0.243 149 A C 0.511 178.121 177.584 0.043 0.000 1.082 149 A CA 0.032 52.067 52.037 -0.004 0.000 0.786 149 A CB 0.303 19.359 19.000 0.094 0.000 1.029 149 A HN 0.480 nan 8.150 nan 0.000 0.495 150 R N -0.215 120.323 120.500 0.063 0.000 2.629 150 R HA 0.629 4.969 4.340 0.000 0.000 0.266 150 R C -0.794 175.520 176.300 0.023 0.000 1.051 150 R CA 0.103 56.203 56.100 -0.000 0.000 0.895 150 R CB 0.921 31.158 30.300 -0.105 0.000 1.246 150 R HN 1.204 nan 8.270 nan 0.000 0.459 151 A N 3.266 126.072 122.820 -0.023 0.000 2.388 151 A HA 0.568 4.889 4.320 0.000 0.000 0.257 151 A C -0.519 177.037 177.584 -0.047 0.000 1.095 151 A CA -0.370 51.644 52.037 -0.038 0.000 0.791 151 A CB -0.184 18.778 19.000 -0.064 0.000 1.029 151 A HN 0.655 nan 8.150 nan 0.000 0.489 152 F N 0.532 120.435 119.950 -0.080 0.000 2.618 152 F HA 0.876 5.403 4.527 0.000 0.000 0.332 152 F C 0.368 176.200 175.800 0.053 0.000 1.061 152 F CA -0.638 57.335 58.000 -0.046 0.000 0.974 152 F CB 1.135 40.146 39.000 0.018 0.000 1.310 152 F HN 0.703 nan 8.300 nan 0.000 0.491 153 G N 0.000 109.042 108.800 0.402 0.000 2.597 153 G HA2 0.593 4.553 3.960 0.000 0.000 0.317 153 G HA3 0.593 4.553 3.960 0.000 0.000 0.317 153 G C -1.966 173.103 174.900 0.281 0.000 1.230 153 G CA -1.107 44.109 45.100 0.194 0.000 0.996 153 G HN 0.669 nan 8.290 nan 0.000 0.490 154 V N 2.742 122.730 119.914 0.123 0.000 2.349 154 V HA 0.373 4.493 4.120 0.000 0.000 0.284 154 V C -1.287 174.830 176.094 0.037 0.000 1.014 154 V CA -0.921 61.443 62.300 0.105 0.000 0.826 154 V CB 0.925 32.787 31.823 0.065 0.000 1.009 154 V HN 0.821 nan 8.190 nan 0.000 0.431 155 P HA 0.471 nan 4.420 nan 0.000 0.279 155 P C -0.332 176.963 177.300 -0.008 0.000 1.282 155 P CA -0.277 62.809 63.100 -0.022 0.000 0.788 155 P CB 1.167 32.798 31.700 -0.114 0.000 1.139 156 V N -1.473 118.399 119.914 -0.071 0.000 2.953 156 V HA 0.550 4.671 4.120 0.000 0.000 0.304 156 V C 0.500 176.423 176.094 -0.286 0.000 1.073 156 V CA -0.640 61.613 62.300 -0.079 0.000 1.064 156 V CB 0.455 32.184 31.823 -0.156 0.000 1.047 156 V HN 0.893 nan 8.190 nan 0.000 0.478 157 R N 1.052 121.335 120.500 -0.361 0.000 2.960 157 R HA 0.629 4.969 4.340 0.000 0.000 0.249 157 R C -0.373 175.629 176.300 -0.497 0.000 1.192 157 R CA -0.653 55.323 56.100 -0.206 0.000 1.035 157 R CB 0.690 30.960 30.300 -0.049 0.000 1.234 157 R HN 0.601 nan 8.270 nan 0.000 0.493 158 T N 1.859 116.325 114.554 -0.147 0.000 2.829 158 T HA 0.124 4.474 4.350 0.000 0.000 0.293 158 T C -0.818 173.713 174.700 -0.282 0.000 0.970 158 T CA 0.505 62.449 62.100 -0.260 0.000 1.168 158 T CB -0.243 68.542 68.868 -0.139 0.000 0.911 158 T HN 0.244 nan 8.240 nan 0.000 0.535 162 E N 2.479 122.759 120.200 0.134 0.000 2.443 162 E HA 0.346 4.696 4.350 0.000 0.000 0.310 162 E C -0.653 175.930 176.600 -0.028 0.000 1.202 162 E CA 0.171 56.612 56.400 0.068 0.000 1.301 162 E CB 0.453 30.221 29.700 0.114 0.000 1.104 162 E HN 0.104 nan 8.360 nan 0.000 0.487 163 V N 1.169 120.988 119.914 -0.158 0.000 2.841 163 V HA 0.399 4.519 4.120 0.000 0.000 0.310 163 V C -0.862 175.152 176.094 -0.133 0.000 1.090 163 V CA -0.996 61.234 62.300 -0.118 0.000 0.930 163 V CB 2.178 33.938 31.823 -0.105 0.000 1.014 163 V HN 0.255 nan 8.190 nan 0.000 0.425 164 V N 3.175 123.062 119.914 -0.045 0.000 3.478 164 V HA -0.163 3.957 4.120 0.000 0.000 0.498 164 V C 0.213 176.329 176.094 0.036 0.000 0.682 164 V CA 0.468 62.775 62.300 0.012 0.000 2.047 164 V CB -1.146 30.680 31.823 0.005 0.000 2.481 164 V HN 1.077 nan 8.190 nan 0.000 0.507 165 T N 6.292 120.906 114.554 0.100 0.000 2.908 165 T HA 0.157 4.507 4.350 0.000 0.000 0.301 165 T C 1.137 175.911 174.700 0.124 0.000 1.019 165 T CA 0.521 62.684 62.100 0.105 0.000 1.152 165 T CB 0.697 69.679 68.868 0.190 0.000 0.966 165 T HN 0.887 nan 8.240 nan 0.000 0.540 166 L N 3.816 125.062 121.223 0.038 0.000 2.054 166 L HA -0.164 4.176 4.340 0.000 0.000 0.220 166 L C 1.843 178.822 176.870 0.182 0.000 1.081 166 L CA 2.083 56.961 54.840 0.063 0.000 0.780 166 L CB -0.650 41.425 42.059 0.027 0.000 0.893 166 L HN 0.767 nan 8.230 nan 0.000 0.438 167 W N -1.257 119.968 121.300 -0.126 0.000 2.421 167 W HA -0.136 4.524 4.660 0.000 0.000 0.270 167 W C 1.642 177.884 176.519 -0.461 0.000 1.233 167 W CA 0.762 57.898 57.345 -0.350 0.000 1.226 167 W CB -0.857 28.223 29.460 -0.634 0.000 1.121 167 W HN 0.302 nan 8.180 nan 0.000 0.579 168 Y N -1.081 119.446 120.300 0.378 0.000 2.660 168 Y HA 0.291 4.842 4.550 0.000 0.000 0.254 168 Y C 1.039 177.144 175.900 0.342 0.000 1.176 168 Y CA -0.802 57.514 58.100 0.361 0.000 1.195 168 Y CB -0.379 38.228 38.460 0.245 0.000 1.190 168 Y HN -0.349 nan 8.280 nan 0.000 0.535 169 R N 1.815 122.470 120.500 0.258 0.000 2.308 169 R HA 0.630 4.970 4.340 0.000 0.000 0.305 169 R C 0.054 176.182 176.300 -0.287 0.000 1.053 169 R CA -0.294 55.821 56.100 0.026 0.000 0.957 169 R CB 0.585 30.853 30.300 -0.053 0.000 1.022 169 R HN 0.243 nan 8.270 nan 0.000 0.461 170 A N 6.245 128.781 122.820 -0.474 0.000 2.407 170 A HA 0.244 4.564 4.320 0.000 0.000 0.248 170 A C -1.528 175.633 177.584 -0.704 0.000 1.082 170 A CA -1.359 50.058 52.037 -1.033 0.000 0.785 170 A CB 0.238 18.961 19.000 -0.461 0.000 1.020 170 A HN 0.737 nan 8.150 nan 0.000 0.489 171 P HA -0.243 nan 4.420 nan 0.000 0.216 171 P C 0.949 178.313 177.300 0.107 0.000 1.150 171 P CA 1.718 64.683 63.100 -0.225 0.000 0.843 171 P CB 0.046 31.754 31.700 0.015 0.000 0.787 172 E N 0.227 120.516 120.200 0.149 0.000 2.268 172 E HA -0.109 4.241 4.350 0.000 0.000 0.195 172 E C 2.108 178.788 176.600 0.133 0.000 0.995 172 E CA 0.822 57.406 56.400 0.307 0.000 0.836 172 E CB -0.975 28.910 29.700 0.308 0.000 0.763 172 E HN 0.339 nan 8.360 nan 0.000 0.491 173 I N 0.790 121.336 120.570 -0.040 0.000 2.429 173 I HA -0.139 4.031 4.170 0.000 0.000 0.247 173 I C 2.565 178.673 176.117 -0.016 0.000 1.099 173 I CA 0.396 61.620 61.300 -0.127 0.000 1.422 173 I CB -0.145 37.644 38.000 -0.351 0.000 1.112 173 I HN -0.017 nan 8.210 nan 0.000 0.430 174 L N 0.449 121.644 121.223 -0.047 0.000 2.127 174 L HA -0.201 4.139 4.340 0.000 0.000 0.211 174 L C 2.161 179.086 176.870 0.092 0.000 1.089 174 L CA 1.284 56.124 54.840 0.001 0.000 0.757 174 L CB -0.407 41.592 42.059 -0.100 0.000 0.899 174 L HN 0.304 nan 8.230 nan 0.000 0.434 175 L N -0.489 120.812 121.223 0.130 0.000 2.591 175 L HA 0.154 4.494 4.340 0.000 0.000 0.228 175 L C 1.334 178.295 176.870 0.152 0.000 1.133 175 L CA 0.432 55.377 54.840 0.174 0.000 0.880 175 L CB -0.329 41.849 42.059 0.197 0.000 1.033 175 L HN 0.486 nan 8.230 nan 0.000 0.450 176 G N 0.045 108.948 108.800 0.171 0.000 2.147 176 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 176 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 176 G C 0.364 175.342 174.900 0.130 0.000 1.005 176 G CA 0.137 45.333 45.100 0.160 0.000 0.713 176 G HN 0.376 nan 8.290 nan 0.000 0.515 177 C N 0.996 120.391 119.300 0.159 0.000 2.596 177 C HA 0.396 4.856 4.460 0.000 0.000 0.414 177 C C 2.301 177.350 174.990 0.097 0.000 1.396 177 C CA 0.731 59.834 59.018 0.142 0.000 1.698 177 C CB 0.020 27.903 27.740 0.237 0.000 2.572 177 C HN 0.725 nan 8.230 nan 0.000 0.604 178 K N 3.329 123.691 120.400 -0.063 0.000 2.439 178 K HA -0.032 4.288 4.320 0.000 0.000 0.197 178 K C -0.736 175.628 176.600 -0.394 0.000 1.041 178 K CA 1.065 57.192 56.287 -0.266 0.000 0.970 178 K CB -0.011 32.195 32.500 -0.490 0.000 0.773 178 K HN 0.726 nan 8.250 nan 0.000 0.479 179 Y N 0.755 121.084 120.300 0.049 0.000 2.346 179 Y HA 0.302 4.852 4.550 0.000 0.000 0.332 179 Y C -0.903 175.034 175.900 0.062 0.000 0.985 179 Y CA -1.793 56.276 58.100 -0.052 0.000 1.112 179 Y CB 1.371 39.791 38.460 -0.066 0.000 1.170 179 Y HN 0.089 nan 8.280 nan 0.000 0.447 180 Y N -0.336 120.039 120.300 0.125 0.000 2.545 180 Y HA 0.898 5.448 4.550 0.000 0.000 0.348 180 Y C -0.475 175.443 175.900 0.029 0.000 1.002 180 Y CA -1.111 57.038 58.100 0.082 0.000 1.039 180 Y CB 1.992 40.499 38.460 0.078 0.000 1.271 180 Y HN 0.481 nan 8.280 nan 0.000 0.467 181 S N -0.363 115.420 115.700 0.138 0.000 3.605 181 S HA 0.265 4.735 4.470 0.000 0.000 0.301 181 S C 1.064 175.604 174.600 -0.100 0.000 1.083 181 S CA 0.018 58.150 58.200 -0.115 0.000 1.109 181 S CB 0.391 63.428 63.200 -0.271 0.000 1.364 181 S HN 1.028 nan 8.310 nan 0.000 0.758 182 T N 0.909 115.254 114.554 -0.347 0.000 2.849 182 T HA -0.041 4.309 4.350 0.000 0.000 0.270 182 T C 1.743 176.344 174.700 -0.164 0.000 1.066 182 T CA 1.607 63.434 62.100 -0.456 0.000 1.130 182 T CB -0.939 67.478 68.868 -0.752 0.000 0.864 182 T HN 0.688 nan 8.240 nan 0.000 0.481 183 A N 1.755 124.546 122.820 -0.049 0.000 2.070 183 A HA 0.069 4.389 4.320 0.000 0.000 0.220 183 A C 2.685 180.355 177.584 0.143 0.000 1.159 183 A CA 1.609 53.680 52.037 0.057 0.000 0.656 183 A CB -1.056 17.975 19.000 0.051 0.000 0.800 183 A HN 0.846 nan 8.150 nan 0.000 0.453 184 V N -2.458 117.537 119.914 0.135 0.000 2.626 184 V HA -0.157 3.963 4.120 0.000 0.000 0.252 184 V C 1.576 177.802 176.094 0.220 0.000 1.067 184 V CA 2.311 64.708 62.300 0.162 0.000 1.081 184 V CB -0.655 31.210 31.823 0.070 0.000 0.686 184 V HN 0.382 nan 8.190 nan 0.000 0.468 185 D N 0.382 120.909 120.400 0.212 0.000 2.234 185 D HA 0.020 4.660 4.640 0.000 0.000 0.205 185 D C 2.151 178.581 176.300 0.217 0.000 0.962 185 D CA 1.047 55.188 54.000 0.235 0.000 0.855 185 D CB 0.105 41.110 40.800 0.342 0.000 0.951 185 D HN 0.418 nan 8.370 nan 0.000 0.500 186 I N 0.349 121.053 120.570 0.224 0.000 2.286 186 I HA -0.193 3.977 4.170 0.000 0.000 0.245 186 I C 2.369 178.588 176.117 0.170 0.000 1.104 186 I CA 0.603 62.009 61.300 0.176 0.000 1.397 186 I CB -0.960 37.131 38.000 0.152 0.000 1.072 186 I HN 0.253 nan 8.210 nan 0.000 0.417 187 W N 2.244 123.597 121.300 0.089 0.000 2.318 187 W HA -0.258 4.402 4.660 0.000 0.000 0.313 187 W C 2.582 179.187 176.519 0.143 0.000 1.221 187 W CA 2.025 59.431 57.345 0.102 0.000 1.266 187 W CB -0.397 29.112 29.460 0.081 0.000 1.150 187 W HN 0.105 nan 8.180 nan 0.000 0.496 188 S N 1.315 117.232 115.700 0.362 0.000 2.365 188 S HA -0.230 4.240 4.470 0.000 0.000 0.225 188 S C 1.983 176.667 174.600 0.141 0.000 1.039 188 S CA 1.702 60.082 58.200 0.300 0.000 1.033 188 S CB -0.891 62.437 63.200 0.213 0.000 0.887 188 S HN 0.273 nan 8.310 nan 0.000 0.447 189 L N 0.815 122.087 121.223 0.082 0.000 2.131 189 L HA -0.092 4.248 4.340 0.000 0.000 0.210 189 L C 2.664 179.576 176.870 0.070 0.000 1.092 189 L CA 1.177 56.048 54.840 0.052 0.000 0.759 189 L CB -1.006 41.077 42.059 0.040 0.000 0.903 189 L HN 0.455 nan 8.230 nan 0.000 0.435 190 G N -1.135 107.665 108.800 -0.000 0.000 2.408 190 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 190 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 190 G C 1.595 176.444 174.900 -0.085 0.000 1.150 190 G CA 0.795 45.872 45.100 -0.038 0.000 0.776 190 G HN 0.402 nan 8.290 nan 0.000 0.542 191 C N 0.418 119.652 119.300 -0.111 0.000 2.440 191 C HA 0.114 4.574 4.460 0.000 0.000 0.278 191 C C 2.793 177.830 174.990 0.079 0.000 1.295 191 C CA 0.252 59.234 59.018 -0.059 0.000 1.738 191 C CB -0.854 26.974 27.740 0.147 0.000 1.987 191 C HN 0.460 nan 8.230 nan 0.000 0.492 192 I N -0.053 120.606 120.570 0.147 0.000 2.353 192 I HA -0.132 4.038 4.170 0.000 0.000 0.248 192 I C 2.448 178.671 176.117 0.176 0.000 1.119 192 I CA 1.214 62.597 61.300 0.138 0.000 1.417 192 I CB -0.569 37.461 38.000 0.050 0.000 1.078 192 I HN 0.242 nan 8.210 nan 0.000 0.421 193 F N 2.570 122.513 119.950 -0.012 0.000 2.075 193 F HA -0.186 4.341 4.527 0.000 0.000 0.297 193 F C 2.510 178.283 175.800 -0.044 0.000 1.113 193 F CA 1.308 59.302 58.000 -0.011 0.000 1.218 193 F CB -0.913 38.056 39.000 -0.052 0.000 0.984 193 F HN 0.012 nan 8.300 nan 0.000 0.472 194 A N 0.111 122.801 122.820 -0.216 0.000 1.892 194 A HA -0.282 4.039 4.320 0.000 0.000 0.218 194 A C 2.300 179.753 177.584 -0.218 0.000 1.188 194 A CA 1.957 53.769 52.037 -0.375 0.000 0.631 194 A CB -1.232 17.536 19.000 -0.387 0.000 0.822 194 A HN 0.570 nan 8.150 nan 0.000 0.447 195 E N -0.878 119.260 120.200 -0.102 0.000 2.118 195 E HA -0.184 4.166 4.350 0.000 0.000 0.195 195 E C 2.045 178.646 176.600 0.002 0.000 0.992 195 E CA 1.324 57.698 56.400 -0.043 0.000 0.804 195 E CB -0.176 29.561 29.700 0.061 0.000 0.741 195 E HN 0.681 nan 8.360 nan 0.000 0.458 196 M N -0.289 119.351 119.600 0.066 0.000 2.229 196 M HA -0.136 4.344 4.480 0.000 0.000 0.264 196 M C 2.124 178.460 176.300 0.060 0.000 1.063 196 M CA 0.742 56.110 55.300 0.113 0.000 1.114 196 M CB 0.157 32.895 32.600 0.230 0.000 1.387 196 M HN 0.074 nan 8.290 nan 0.000 0.420 197 V N 0.080 119.992 119.914 -0.003 0.000 2.239 197 V HA -0.215 3.905 4.120 0.000 0.000 0.242 197 V C 2.594 178.647 176.094 -0.068 0.000 1.038 197 V CA 2.409 64.683 62.300 -0.044 0.000 1.002 197 V CB -1.262 30.468 31.823 -0.154 0.000 0.641 197 V HN 0.571 nan 8.190 nan 0.000 0.449 198 T N -3.205 111.283 114.554 -0.111 0.000 2.985 198 T HA -0.075 4.275 4.350 0.000 0.000 0.266 198 T C 1.312 175.959 174.700 -0.087 0.000 1.076 198 T CA 0.837 62.871 62.100 -0.110 0.000 1.135 198 T CB -0.084 68.692 68.868 -0.153 0.000 0.890 198 T HN 0.416 nan 8.240 nan 0.000 0.480 199 R N 0.494 120.951 120.500 -0.071 0.000 3.686 199 R HA -0.110 4.230 4.340 0.000 0.000 0.474 199 R C -0.514 175.752 176.300 -0.055 0.000 0.959 199 R CA 1.115 57.184 56.100 -0.052 0.000 1.229 199 R CB -1.456 28.812 30.300 -0.055 0.000 1.907 199 R HN 0.803 nan 8.270 nan 0.000 0.511 200 R N -0.841 119.604 120.500 -0.091 0.000 2.512 200 R HA 0.641 4.981 4.340 0.000 0.000 0.291 200 R C -0.353 175.829 176.300 -0.197 0.000 1.097 200 R CA -0.112 55.919 56.100 -0.116 0.000 0.940 200 R CB 1.500 31.726 30.300 -0.123 0.000 1.198 200 R HN 0.097 nan 8.270 nan 0.000 0.429 201 A N 3.275 125.967 122.820 -0.212 0.000 2.573 201 A HA -0.171 4.149 4.320 0.000 0.000 0.264 201 A C 1.097 178.396 177.584 -0.475 0.000 0.934 201 A CA 0.054 51.875 52.037 -0.360 0.000 0.956 201 A CB 0.008 18.578 19.000 -0.718 0.000 0.798 201 A HN 0.833 nan 8.150 nan 0.000 0.439 202 L N 2.957 123.878 121.223 -0.504 0.000 1.989 202 L HA 0.022 4.362 4.340 0.000 0.000 0.211 202 L C 0.556 176.926 176.870 -0.833 0.000 1.071 202 L CA 2.038 56.430 54.840 -0.747 0.000 0.749 202 L CB -0.290 41.177 42.059 -0.987 0.000 0.890 202 L HN 0.664 nan 8.230 nan 0.000 0.431 203 F N 0.596 120.321 119.950 -0.376 0.000 2.564 203 F HA 0.391 4.918 4.527 0.000 0.000 0.361 203 F C -2.039 173.374 175.800 -0.645 0.000 1.161 203 F CA -2.667 55.112 58.000 -0.368 0.000 1.198 203 F CB 0.420 39.317 39.000 -0.172 0.000 1.424 203 F HN 0.022 nan 8.300 nan 0.000 0.517 204 P HA 0.184 nan 4.420 nan 0.000 0.208 204 P C 0.644 177.754 177.300 -0.317 0.000 1.837 204 P CA 0.155 62.471 63.100 -1.307 0.000 0.953 204 P CB 0.445 31.327 31.700 -1.363 0.000 1.870 205 G N 1.715 110.472 108.800 -0.071 0.000 2.683 205 G HA2 0.110 4.070 3.960 0.000 0.000 0.260 205 G HA3 0.110 4.070 3.960 0.000 0.000 0.260 205 G C 0.231 175.276 174.900 0.242 0.000 1.238 205 G CA -0.240 44.899 45.100 0.065 0.000 0.934 205 G HN 0.326 nan 8.290 nan 0.000 0.534 206 D N -3.142 117.332 120.400 0.122 0.000 2.556 206 D HA 0.250 4.890 4.640 0.000 0.000 0.237 206 D C 0.395 176.716 176.300 0.034 0.000 1.296 206 D CA 0.330 54.397 54.000 0.110 0.000 0.807 206 D CB 0.478 41.333 40.800 0.091 0.000 1.084 206 D HN 0.548 nan 8.370 nan 0.000 0.510 207 S N -1.531 114.171 115.700 0.003 0.000 2.565 207 S HA 0.317 4.788 4.470 0.000 0.000 0.269 207 S C 0.348 174.904 174.600 -0.074 0.000 1.153 207 S CA -0.848 57.330 58.200 -0.037 0.000 0.835 207 S CB 1.766 64.933 63.200 -0.055 0.000 1.122 207 S HN -0.114 nan 8.310 nan 0.000 0.462 208 E N 0.187 120.339 120.200 -0.080 0.000 2.058 208 E HA -0.140 4.211 4.350 0.000 0.000 0.194 208 E C 1.563 178.034 176.600 -0.215 0.000 0.997 208 E CA 1.556 57.890 56.400 -0.110 0.000 0.801 208 E CB -0.243 29.419 29.700 -0.062 0.000 0.746 208 E HN 0.609 nan 8.360 nan 0.000 0.450 209 I N 1.420 121.834 120.570 -0.259 0.000 2.394 209 I HA -0.225 3.946 4.170 0.000 0.000 0.251 209 I C 1.818 177.551 176.117 -0.641 0.000 1.136 209 I CA 1.446 62.451 61.300 -0.492 0.000 1.425 209 I CB -0.060 37.674 38.000 -0.443 0.000 1.079 209 I HN 0.009 nan 8.210 nan 0.000 0.425 210 D N -0.758 119.432 120.400 -0.350 0.000 2.183 210 D HA -0.227 4.413 4.640 0.000 0.000 0.203 210 D C 2.113 178.287 176.300 -0.209 0.000 0.969 210 D CA 0.900 54.760 54.000 -0.233 0.000 0.842 210 D CB 0.003 40.742 40.800 -0.102 0.000 0.957 210 D HN 0.318 nan 8.370 nan 0.000 0.484 211 Q N -0.132 119.542 119.800 -0.210 0.000 2.083 211 Q HA 0.013 4.354 4.340 0.000 0.000 0.198 211 Q C 2.162 177.952 176.000 -0.350 0.000 0.969 211 Q CA 1.070 56.757 55.803 -0.193 0.000 0.838 211 Q CB -0.286 28.381 28.738 -0.118 0.000 0.900 211 Q HN 0.359 nan 8.270 nan 0.000 0.436 212 L N -0.749 120.195 121.223 -0.466 0.000 1.994 212 L HA -0.144 4.196 4.340 0.000 0.000 0.208 212 L C 2.089 178.463 176.870 -0.826 0.000 1.071 212 L CA 1.033 55.428 54.840 -0.742 0.000 0.745 212 L CB -0.545 40.988 42.059 -0.877 0.000 0.892 212 L HN 0.269 nan 8.230 nan 0.000 0.431 213 F N 0.584 120.083 119.950 -0.751 0.000 2.161 213 F HA -0.191 4.336 4.527 0.000 0.000 0.300 213 F C 2.702 178.129 175.800 -0.623 0.000 1.089 213 F CA 1.182 58.806 58.000 -0.627 0.000 1.282 213 F CB -0.961 37.844 39.000 -0.324 0.000 1.010 213 F HN 0.029 nan 8.300 nan 0.000 0.485 214 R N -0.261 120.078 120.500 -0.269 0.000 2.148 214 R HA -0.076 4.264 4.340 0.000 0.000 0.227 214 R C 2.252 178.366 176.300 -0.311 0.000 1.103 214 R CA 0.903 56.862 56.100 -0.236 0.000 0.983 214 R CB -0.278 29.951 30.300 -0.117 0.000 0.874 214 R HN 0.278 nan 8.270 nan 0.000 0.451 215 I N -0.533 119.708 120.570 -0.549 0.000 2.277 215 I HA -0.192 3.979 4.170 0.000 0.000 0.243 215 I C 1.401 177.483 176.117 -0.060 0.000 1.094 215 I CA 0.777 61.646 61.300 -0.717 0.000 1.393 215 I CB -0.102 37.499 38.000 -0.665 0.000 1.078 215 I HN 0.049 nan 8.210 nan 0.000 0.417 216 F N 1.343 121.213 119.950 -0.134 0.000 2.202 216 F HA -0.140 4.387 4.527 0.000 0.000 0.301 216 F C 2.486 178.198 175.800 -0.148 0.000 1.082 216 F CA 1.174 59.172 58.000 -0.003 0.000 1.313 216 F CB -1.073 37.954 39.000 0.045 0.000 1.024 216 F HN 0.033 nan 8.300 nan 0.000 0.495 217 R N -0.928 119.386 120.500 -0.310 0.000 2.307 217 R HA -0.014 4.326 4.340 0.000 0.000 0.199 217 R C 1.623 177.844 176.300 -0.133 0.000 1.000 217 R CA 1.120 56.930 56.100 -0.483 0.000 1.023 217 R CB -0.269 29.545 30.300 -0.811 0.000 0.908 217 R HN 0.212 nan 8.270 nan 0.000 0.473 218 T N 0.125 114.681 114.554 0.003 0.000 3.071 218 T HA 0.155 4.505 4.350 0.000 0.000 0.239 218 T C 1.443 176.201 174.700 0.095 0.000 0.997 218 T CA 0.366 62.495 62.100 0.049 0.000 1.134 218 T CB 0.336 69.308 68.868 0.174 0.000 0.928 218 T HN 0.077 nan 8.240 nan 0.000 0.453 219 L N 0.759 122.110 121.223 0.214 0.000 2.640 219 L HA 0.462 4.802 4.340 0.000 0.000 0.230 219 L C 1.089 178.201 176.870 0.404 0.000 1.123 219 L CA -0.354 54.680 54.840 0.323 0.000 0.900 219 L CB -0.441 41.814 42.059 0.327 0.000 1.146 219 L HN 0.381 nan 8.230 nan 0.000 0.484 220 G N 0.515 109.501 108.800 0.309 0.000 2.705 220 G HA2 -0.195 3.766 3.960 0.000 0.000 0.686 220 G HA3 -0.195 3.766 3.960 0.000 0.000 0.686 220 G C -0.281 174.674 174.900 0.092 0.000 1.285 220 G CA -0.763 44.471 45.100 0.224 0.000 0.800 220 G HN -0.019 nan 8.290 nan 0.000 0.611 221 T N 4.592 119.108 114.554 -0.065 0.000 2.834 221 T HA 0.498 4.848 4.350 0.000 0.000 0.298 221 T C -1.222 173.179 174.700 -0.499 0.000 0.966 221 T CA 0.148 61.913 62.100 -0.558 0.000 1.141 221 T CB 1.253 69.905 68.868 -0.360 0.000 0.905 221 T HN 0.678 nan 8.240 nan 0.000 0.535 222 P HA 0.291 nan 4.420 nan 0.000 0.271 222 P C -1.091 176.043 177.300 -0.277 0.000 1.218 222 P CA -0.400 62.370 63.100 -0.549 0.000 0.780 222 P CB 0.795 32.085 31.700 -0.684 0.000 0.901 223 D N -0.332 119.967 120.400 -0.169 0.000 2.592 223 D HA 0.161 4.801 4.640 0.000 0.000 0.263 223 D C 0.814 177.060 176.300 -0.089 0.000 1.132 223 D CA -0.728 53.196 54.000 -0.127 0.000 0.996 223 D CB 0.332 41.085 40.800 -0.078 0.000 1.442 223 D HN 0.112 nan 8.370 nan 0.000 0.486 224 E N -0.185 119.954 120.200 -0.102 0.000 2.273 224 E HA -0.097 4.253 4.350 0.000 0.000 0.198 224 E C 1.854 178.460 176.600 0.010 0.000 1.002 224 E CA 0.646 57.008 56.400 -0.062 0.000 0.828 224 E CB -0.172 29.483 29.700 -0.076 0.000 0.747 224 E HN 0.379 nan 8.360 nan 0.000 0.491 225 V N 0.611 120.533 119.914 0.013 0.000 2.239 225 V HA -0.170 3.950 4.120 0.000 0.000 0.242 225 V C 2.416 178.561 176.094 0.085 0.000 1.038 225 V CA 1.374 63.699 62.300 0.041 0.000 1.002 225 V CB -0.585 31.256 31.823 0.029 0.000 0.641 225 V HN 0.100 nan 8.190 nan 0.000 0.449 226 V N -1.448 118.519 119.914 0.088 0.000 2.427 226 V HA -0.135 3.985 4.120 0.000 0.000 0.248 226 V C 0.579 176.829 176.094 0.261 0.000 1.051 226 V CA 1.411 63.795 62.300 0.141 0.000 1.048 226 V CB 0.124 32.002 31.823 0.090 0.000 0.666 226 V HN 0.742 nan 8.190 nan 0.000 0.456 227 W N 1.750 123.056 121.300 0.010 0.000 2.538 227 W HA 0.464 5.125 4.660 0.000 0.000 0.291 227 W C -3.181 173.343 176.519 0.010 0.000 1.020 227 W CA -3.446 53.927 57.345 0.046 0.000 1.375 227 W CB 0.610 30.091 29.460 0.035 0.000 1.247 227 W HN 0.097 nan 8.180 nan 0.000 0.377 228 P HA 0.249 nan 4.420 nan 0.000 0.263 228 P C 0.811 178.177 177.300 0.109 0.000 1.195 228 P CA 2.366 65.560 63.100 0.157 0.000 0.762 228 P CB 0.790 32.577 31.700 0.146 0.000 0.799 229 G N 1.545 110.295 108.800 -0.082 0.000 2.238 229 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 229 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 229 G C 0.922 175.581 174.900 -0.402 0.000 0.996 229 G CA 0.181 45.178 45.100 -0.171 0.000 0.632 229 G HN 0.406 nan 8.290 nan 0.000 0.503 230 V N 0.095 119.598 119.914 -0.685 0.000 2.219 230 V HA -0.158 3.962 4.120 0.000 0.000 0.248 230 V C 3.073 178.651 176.094 -0.860 0.000 1.053 230 V CA 3.523 65.307 62.300 -0.861 0.000 1.009 230 V CB -2.142 29.169 31.823 -0.852 0.000 0.636 230 V HN 1.247 nan 8.190 nan 0.000 0.445 231 T N -2.588 111.356 114.554 -1.017 0.000 2.946 231 T HA -0.190 4.160 4.350 0.000 0.000 0.270 231 T C 1.668 176.026 174.700 -0.571 0.000 1.129 231 T CA 1.875 63.231 62.100 -1.241 0.000 1.103 231 T CB -0.630 67.845 68.868 -0.656 0.000 0.839 231 T HN 0.505 nan 8.240 nan 0.000 0.544 232 S N -0.079 115.394 115.700 -0.378 0.000 2.512 232 S HA 0.419 4.889 4.470 0.000 0.000 0.216 232 S C 0.815 175.351 174.600 -0.107 0.000 1.006 232 S CA -0.449 57.645 58.200 -0.177 0.000 0.915 232 S CB -0.175 62.946 63.200 -0.132 0.000 0.824 232 S HN 0.508 nan 8.310 nan 0.000 0.497 233 M N 1.917 121.439 119.600 -0.129 0.000 2.245 233 M HA 0.054 4.534 4.480 0.000 0.000 0.312 233 M C -1.596 174.721 176.300 0.029 0.000 1.070 233 M CA -0.917 54.361 55.300 -0.037 0.000 1.162 233 M CB -0.367 32.206 32.600 -0.046 0.000 1.448 233 M HN -0.105 nan 8.290 nan 0.000 0.446 234 P HA -0.151 nan 4.420 nan 0.000 0.215 234 P C 0.146 177.467 177.300 0.035 0.000 1.153 234 P CA 1.391 64.501 63.100 0.018 0.000 0.853 234 P CB 0.168 31.868 31.700 0.001 0.000 0.788 235 D N -2.995 117.450 120.400 0.075 0.000 2.388 235 D HA 0.043 4.683 4.640 0.000 0.000 0.221 235 D C 0.121 176.505 176.300 0.141 0.000 1.133 235 D CA -0.232 53.817 54.000 0.083 0.000 0.831 235 D CB -0.489 40.366 40.800 0.090 0.000 0.962 235 D HN 0.226 nan 8.370 nan 0.000 0.502 236 Y N 1.882 122.197 120.300 0.024 0.000 2.304 236 Y HA 0.252 4.802 4.550 0.000 0.000 0.327 236 Y C -0.182 175.520 175.900 -0.330 0.000 1.209 236 Y CA -0.085 58.022 58.100 0.011 0.000 1.299 236 Y CB 0.663 39.123 38.460 0.001 0.000 1.249 236 Y HN -0.380 nan 8.280 nan 0.000 0.519 237 K N 7.614 126.938 120.400 -1.794 0.000 2.507 237 K HA 0.227 4.547 4.320 0.000 0.000 0.252 237 K C -2.318 173.429 176.600 -1.421 0.000 0.943 237 K CA -2.026 53.447 56.287 -1.355 0.000 0.808 237 K CB 1.900 33.685 32.500 -1.191 0.000 1.142 237 K HN 0.428 nan 8.250 nan 0.000 0.426 238 P HA -0.160 nan 4.420 nan 0.000 0.225 238 P C 0.864 178.034 177.300 -0.216 0.000 1.148 238 P CA 1.070 64.035 63.100 -0.225 0.000 0.779 238 P CB 0.350 32.032 31.700 -0.030 0.000 0.780 239 S N -1.861 113.668 115.700 -0.286 0.000 2.522 239 S HA -0.034 4.436 4.470 0.000 0.000 0.227 239 S C 0.740 175.325 174.600 -0.024 0.000 0.986 239 S CA -0.365 57.753 58.200 -0.136 0.000 0.929 239 S CB -1.190 61.947 63.200 -0.105 0.000 0.769 239 S HN -0.170 nan 8.310 nan 0.000 0.529 240 F N 3.660 123.551 119.950 -0.098 0.000 2.623 240 F HA 0.269 4.796 4.527 0.000 0.000 0.386 240 F C -2.073 173.615 175.800 -0.187 0.000 1.068 240 F CA -2.308 55.681 58.000 -0.018 0.000 1.265 240 F CB -0.807 38.222 39.000 0.049 0.000 1.026 240 F HN 0.082 nan 8.300 nan 0.000 0.568 241 P HA 0.075 nan 4.420 nan 0.000 0.268 241 P C -0.900 176.039 177.300 -0.602 0.000 1.204 241 P CA -0.156 62.532 63.100 -0.687 0.000 0.768 241 P CB 0.434 31.246 31.700 -1.480 0.000 0.842 242 K N 3.177 123.290 120.400 -0.478 0.000 2.231 242 K HA 0.194 4.514 4.320 0.000 0.000 0.275 242 K C -0.404 176.035 176.600 -0.269 0.000 1.105 242 K CA -0.278 55.850 56.287 -0.266 0.000 0.931 242 K CB 0.466 32.868 32.500 -0.163 0.000 1.296 242 K HN 0.481 nan 8.250 nan 0.000 0.446 243 W N 1.415 122.664 121.300 -0.085 0.000 2.381 243 W HA 0.390 5.050 4.660 0.000 0.000 0.329 243 W C 0.435 176.937 176.519 -0.027 0.000 1.157 243 W CA -1.004 56.315 57.345 -0.043 0.000 1.240 243 W CB 1.217 30.671 29.460 -0.011 0.000 1.199 243 W HN 0.447 nan 8.180 nan 0.000 0.579 244 A N 3.039 125.995 122.820 0.227 0.000 2.302 244 A HA 0.408 4.728 4.320 0.000 0.000 0.285 244 A C 0.207 177.882 177.584 0.152 0.000 1.105 244 A CA -0.636 51.484 52.037 0.138 0.000 0.816 244 A CB 0.432 19.490 19.000 0.096 0.000 1.067 244 A HN 0.680 nan 8.150 nan 0.000 0.489 245 R N 1.200 121.776 120.500 0.126 0.000 2.489 245 R HA 0.097 4.437 4.340 0.000 0.000 0.287 245 R C -0.197 176.166 176.300 0.105 0.000 1.053 245 R CA 0.152 56.334 56.100 0.138 0.000 1.036 245 R CB 0.199 30.587 30.300 0.147 0.000 0.966 245 R HN 0.808 nan 8.270 nan 0.000 0.432 246 Q N 2.979 122.828 119.800 0.081 0.000 2.294 246 Q HA 0.018 4.358 4.340 0.000 0.000 0.257 246 Q C -0.869 175.150 176.000 0.031 0.000 0.955 246 Q CA -0.515 55.306 55.803 0.030 0.000 0.936 246 Q CB 0.988 29.711 28.738 -0.025 0.000 1.188 246 Q HN 0.572 nan 8.270 nan 0.000 0.420 247 D N 3.172 123.600 120.400 0.046 0.000 2.531 247 D HA -0.175 4.465 4.640 0.000 0.000 0.239 247 D C 0.095 176.430 176.300 0.057 0.000 1.144 247 D CA 0.463 54.511 54.000 0.081 0.000 0.869 247 D CB 0.445 41.281 40.800 0.059 0.000 1.160 247 D HN 0.574 nan 8.370 nan 0.000 0.484 248 F N 2.223 122.165 119.950 -0.014 0.000 2.236 248 F HA -0.226 4.301 4.527 0.000 0.000 0.302 248 F C 2.661 178.425 175.800 -0.061 0.000 1.073 248 F CA 1.784 59.759 58.000 -0.042 0.000 1.336 248 F CB -0.228 38.745 39.000 -0.045 0.000 1.040 248 F HN 0.554 nan 8.300 nan 0.000 0.507 249 S N -1.284 114.466 115.700 0.083 0.000 2.507 249 S HA -0.142 4.328 4.470 0.000 0.000 0.235 249 S C 1.749 176.318 174.600 -0.052 0.000 0.988 249 S CA 0.794 59.007 58.200 0.020 0.000 0.944 249 S CB -0.232 62.985 63.200 0.028 0.000 0.762 249 S HN 0.236 nan 8.310 nan 0.000 0.526 250 K N 0.740 121.088 120.400 -0.087 0.000 2.356 250 K HA 0.354 4.674 4.320 0.000 0.000 0.195 250 K C 1.692 178.180 176.600 -0.187 0.000 1.037 250 K CA 0.345 56.564 56.287 -0.113 0.000 1.014 250 K CB -0.128 32.320 32.500 -0.087 0.000 0.815 250 K HN 0.260 nan 8.250 nan 0.000 0.507 251 V N -0.064 119.672 119.914 -0.296 0.000 2.379 251 V HA -0.064 4.057 4.120 0.000 0.000 0.245 251 V C 0.672 176.566 176.094 -0.334 0.000 1.044 251 V CA 1.013 63.073 62.300 -0.400 0.000 1.036 251 V CB 0.035 31.416 31.823 -0.737 0.000 0.664 251 V HN -0.070 nan 8.190 nan 0.000 0.453 252 V N 0.978 120.725 119.914 -0.277 0.000 2.554 252 V HA 0.238 4.358 4.120 0.000 0.000 0.258 252 V C -1.574 174.428 176.094 -0.153 0.000 0.919 252 V CA -0.800 61.359 62.300 -0.236 0.000 0.910 252 V CB 0.980 32.620 31.823 -0.305 0.000 1.100 252 V HN 0.257 nan 8.190 nan 0.000 0.491 253 P HA -0.131 nan 4.420 nan 0.000 0.218 253 P C -1.304 175.965 177.300 -0.052 0.000 1.152 253 P CA 1.833 64.889 63.100 -0.075 0.000 0.857 253 P CB -0.876 30.782 31.700 -0.070 0.000 0.787 254 P HA 0.017 nan 4.420 nan 0.000 0.239 254 P C 0.341 177.637 177.300 -0.007 0.000 1.184 254 P CA 0.316 63.399 63.100 -0.029 0.000 0.760 254 P CB -0.216 31.464 31.700 -0.033 0.000 0.884 255 L N 1.376 122.583 121.223 -0.026 0.000 2.331 255 L HA 0.164 4.504 4.340 0.000 0.000 0.278 255 L C 0.686 177.583 176.870 0.046 0.000 1.106 255 L CA -0.588 54.255 54.840 0.006 0.000 0.824 255 L CB 0.120 42.131 42.059 -0.081 0.000 1.142 255 L HN -0.046 nan 8.230 nan 0.000 0.443 256 D N 1.640 122.105 120.400 0.108 0.000 2.372 256 D HA -0.057 4.583 4.640 0.000 0.000 0.243 256 D C 0.818 177.176 176.300 0.096 0.000 1.297 256 D CA -0.034 54.029 54.000 0.105 0.000 0.958 256 D CB 0.295 41.177 40.800 0.137 0.000 1.114 256 D HN 0.651 nan 8.370 nan 0.000 0.496 257 E N -0.914 119.338 120.200 0.086 0.000 2.204 257 E HA -0.221 4.129 4.350 0.000 0.000 0.195 257 E C 0.817 177.476 176.600 0.099 0.000 0.990 257 E CA 0.960 57.404 56.400 0.074 0.000 0.821 257 E CB 0.066 29.802 29.700 0.060 0.000 0.750 257 E HN 0.402 nan 8.360 nan 0.000 0.477 258 D N -0.378 120.122 120.400 0.167 0.000 2.103 258 D HA -0.076 4.564 4.640 0.000 0.000 0.199 258 D C 1.856 178.201 176.300 0.076 0.000 0.978 258 D CA 1.189 55.344 54.000 0.257 0.000 0.829 258 D CB -0.505 40.527 40.800 0.387 0.000 0.981 258 D HN 0.324 nan 8.370 nan 0.000 0.464 259 G N 1.300 110.119 108.800 0.032 0.000 2.476 259 G HA2 -0.302 3.659 3.960 0.000 0.000 0.218 259 G HA3 -0.302 3.659 3.960 0.000 0.000 0.218 259 G C 1.720 176.488 174.900 -0.220 0.000 1.164 259 G CA 0.531 45.403 45.100 -0.379 0.000 0.768 259 G HN 0.216 nan 8.290 nan 0.000 0.560 260 R N 0.116 120.567 120.500 -0.082 0.000 2.083 260 R HA -0.084 4.256 4.340 0.000 0.000 0.237 260 R C 2.934 179.127 176.300 -0.179 0.000 1.137 260 R CA 1.497 57.565 56.100 -0.053 0.000 0.951 260 R CB -0.683 29.635 30.300 0.031 0.000 0.851 260 R HN 0.421 nan 8.270 nan 0.000 0.434 261 S N 0.916 116.550 115.700 -0.109 0.000 2.359 261 S HA -0.140 4.330 4.470 0.000 0.000 0.224 261 S C 1.916 176.397 174.600 -0.198 0.000 1.035 261 S CA 1.182 59.337 58.200 -0.074 0.000 1.018 261 S CB -0.213 63.086 63.200 0.165 0.000 0.876 261 S HN 0.216 nan 8.310 nan 0.000 0.448 262 L N 1.480 122.416 121.223 -0.478 0.000 1.994 262 L HA 0.050 4.390 4.340 0.000 0.000 0.208 262 L C 2.214 178.921 176.870 -0.272 0.000 1.071 262 L CA 1.894 56.341 54.840 -0.655 0.000 0.745 262 L CB -1.171 40.294 42.059 -0.990 0.000 0.892 262 L HN 0.452 nan 8.230 nan 0.000 0.431 263 L N -0.314 120.822 121.223 -0.144 0.000 2.012 263 L HA -0.217 4.123 4.340 0.000 0.000 0.210 263 L C 2.809 179.574 176.870 -0.174 0.000 1.073 263 L CA 2.283 57.106 54.840 -0.029 0.000 0.748 263 L CB -1.029 41.007 42.059 -0.038 0.000 0.891 263 L HN 0.644 nan 8.230 nan 0.000 0.431 264 S N -1.445 113.951 115.700 -0.508 0.000 2.400 264 S HA -0.274 4.196 4.470 0.000 0.000 0.232 264 S C 1.843 176.284 174.600 -0.266 0.000 1.025 264 S CA 1.419 59.129 58.200 -0.816 0.000 0.993 264 S CB -0.700 61.843 63.200 -1.096 0.000 0.808 264 S HN 0.714 nan 8.310 nan 0.000 0.478 265 Q N 0.291 119.999 119.800 -0.153 0.000 2.230 265 Q HA 0.167 4.507 4.340 0.000 0.000 0.202 265 Q C 2.200 178.205 176.000 0.008 0.000 0.963 265 Q CA 1.181 56.973 55.803 -0.018 0.000 0.866 265 Q CB -0.304 28.422 28.738 -0.021 0.000 0.931 265 Q HN 0.657 nan 8.270 nan 0.000 0.452 266 M N 0.008 119.587 119.600 -0.034 0.000 2.492 266 M HA -0.005 4.475 4.480 0.000 0.000 0.262 266 M C 0.999 177.256 176.300 -0.072 0.000 1.090 266 M CA 0.937 56.225 55.300 -0.020 0.000 1.110 266 M CB 0.264 32.852 32.600 -0.020 0.000 1.407 266 M HN 0.122 nan 8.290 nan 0.000 0.470 267 L N -0.880 120.274 121.223 -0.114 0.000 3.017 267 L HA 0.230 4.571 4.340 0.000 0.000 0.255 267 L C -0.024 176.823 176.870 -0.038 0.000 1.247 267 L CA -0.452 54.232 54.840 -0.261 0.000 1.038 267 L CB -0.658 41.234 42.059 -0.278 0.000 1.380 267 L HN 0.129 nan 8.230 nan 0.000 0.548 268 H N -1.205 117.857 119.070 -0.013 0.000 2.848 268 H HA 0.016 4.572 4.556 0.000 0.000 0.341 268 H C 0.616 175.962 175.328 0.030 0.000 1.060 268 H CA 0.641 56.699 56.048 0.017 0.000 1.444 268 H CB 0.764 30.524 29.762 -0.004 0.000 1.446 268 H HN 0.023 nan 8.280 nan 0.000 0.583 269 Y N 1.053 121.303 120.300 -0.083 0.000 2.060 269 Y HA -0.199 4.351 4.550 0.000 0.000 0.276 269 Y C 1.353 176.765 175.900 -0.812 0.000 1.127 269 Y CA 1.874 59.855 58.100 -0.199 0.000 1.104 269 Y CB -0.199 38.297 38.460 0.061 0.000 0.983 269 Y HN 0.659 nan 8.280 nan 0.000 0.483 270 D N 1.903 122.008 120.400 -0.491 0.000 2.402 270 D HA -0.037 4.603 4.640 0.000 0.000 0.268 270 D C -1.711 174.383 176.300 -0.343 0.000 1.294 270 D CA -1.402 52.145 54.000 -0.756 0.000 0.945 270 D CB 0.762 41.471 40.800 -0.152 0.000 1.112 270 D HN 0.138 nan 8.370 nan 0.000 0.517 271 P HA -0.149 nan 4.420 nan 0.000 0.223 271 P C 0.516 177.787 177.300 -0.048 0.000 1.144 271 P CA 0.711 63.740 63.100 -0.118 0.000 0.783 271 P CB 0.413 32.082 31.700 -0.050 0.000 0.771 272 N N -0.047 118.626 118.700 -0.045 0.000 2.446 272 N HA -0.023 4.717 4.740 0.000 0.000 0.179 272 N C 1.270 176.752 175.510 -0.047 0.000 1.054 272 N CA 0.735 53.773 53.050 -0.019 0.000 0.905 272 N CB 0.033 38.527 38.487 0.012 0.000 0.973 272 N HN 0.271 nan 8.380 nan 0.000 0.448 273 K N 0.829 121.178 120.400 -0.084 0.000 2.360 273 K HA 0.079 4.399 4.320 0.000 0.000 0.196 273 K C 0.744 177.193 176.600 -0.253 0.000 1.049 273 K CA -0.078 56.084 56.287 -0.208 0.000 1.049 273 K CB 0.549 32.828 32.500 -0.368 0.000 0.881 273 K HN 0.270 nan 8.250 nan 0.000 0.542 274 R N 1.998 122.445 120.500 -0.088 0.000 2.316 274 R HA 0.239 4.579 4.340 0.000 0.000 0.314 274 R C 0.166 176.463 176.300 -0.005 0.000 1.069 274 R CA -0.382 55.713 56.100 -0.009 0.000 0.959 274 R CB 0.115 30.481 30.300 0.109 0.000 0.987 274 R HN -0.029 nan 8.270 nan 0.000 0.446 275 I N 3.615 124.181 120.570 -0.006 0.000 3.087 275 I HA -0.192 3.978 4.170 0.000 0.000 0.318 275 I C 0.374 176.524 176.117 0.056 0.000 1.209 275 I CA 1.019 62.334 61.300 0.024 0.000 1.460 275 I CB 0.574 38.600 38.000 0.042 0.000 1.306 275 I HN 1.029 nan 8.210 nan 0.000 0.560 276 S N 5.808 121.547 115.700 0.065 0.000 2.632 276 S HA 0.494 4.964 4.470 0.000 0.000 0.271 276 S C 0.992 175.660 174.600 0.113 0.000 1.260 276 S CA -0.248 58.008 58.200 0.093 0.000 1.010 276 S CB 1.759 65.007 63.200 0.082 0.000 0.965 276 S HN 0.805 nan 8.310 nan 0.000 0.534 277 A N 1.890 124.796 122.820 0.144 0.000 1.933 277 A HA -0.056 4.265 4.320 0.000 0.000 0.218 277 A C 2.177 179.807 177.584 0.076 0.000 1.175 277 A CA 1.389 53.487 52.037 0.101 0.000 0.628 277 A CB -0.789 18.255 19.000 0.075 0.000 0.814 277 A HN 0.908 nan 8.150 nan 0.000 0.444 278 K N -0.381 120.068 120.400 0.082 0.000 1.978 278 K HA -0.135 4.185 4.320 0.000 0.000 0.214 278 K C 2.415 179.067 176.600 0.088 0.000 1.049 278 K CA 1.308 57.635 56.287 0.067 0.000 0.939 278 K CB -0.441 32.098 32.500 0.065 0.000 0.721 278 K HN 0.420 nan 8.250 nan 0.000 0.441 279 A N 1.576 124.454 122.820 0.096 0.000 1.892 279 A HA -0.209 4.111 4.320 0.000 0.000 0.218 279 A C 2.391 180.079 177.584 0.172 0.000 1.188 279 A CA 2.206 54.310 52.037 0.112 0.000 0.631 279 A CB -0.881 18.174 19.000 0.090 0.000 0.822 279 A HN 0.416 nan 8.150 nan 0.000 0.447 280 A N -0.295 122.635 122.820 0.184 0.000 1.986 280 A HA -0.116 4.204 4.320 0.000 0.000 0.220 280 A C 2.077 179.924 177.584 0.437 0.000 1.171 280 A CA 1.590 53.796 52.037 0.282 0.000 0.640 280 A CB -0.690 18.440 19.000 0.216 0.000 0.811 280 A HN 0.526 nan 8.150 nan 0.000 0.451 281 L N -1.317 120.067 121.223 0.268 0.000 2.261 281 L HA -0.186 4.154 4.340 0.000 0.000 0.216 281 L C 2.661 179.787 176.870 0.426 0.000 1.114 281 L CA 0.910 55.899 54.840 0.249 0.000 0.777 281 L CB -0.335 41.750 42.059 0.043 0.000 0.910 281 L HN 0.462 nan 8.230 nan 0.000 0.440 282 A N -2.543 120.485 122.820 0.346 0.000 2.267 282 A HA -0.020 4.300 4.320 0.000 0.000 0.213 282 A C 0.948 178.701 177.584 0.282 0.000 1.192 282 A CA -0.216 51.987 52.037 0.278 0.000 0.851 282 A CB -0.398 18.700 19.000 0.163 0.000 0.881 282 A HN 0.289 nan 8.150 nan 0.000 0.494 283 H N 1.052 120.300 119.070 0.297 0.000 3.064 283 H HA 0.031 4.587 4.556 0.000 0.000 0.329 283 H C -1.665 173.739 175.328 0.127 0.000 1.020 283 H CA -0.855 55.301 56.048 0.179 0.000 1.402 283 H CB 0.970 30.812 29.762 0.133 0.000 1.379 283 H HN 0.023 nan 8.280 nan 0.000 0.594 284 P HA -0.217 nan 4.420 nan 0.000 0.217 284 P C 1.412 178.768 177.300 0.093 0.000 1.148 284 P CA 1.099 64.188 63.100 -0.018 0.000 0.834 284 P CB -0.221 31.407 31.700 -0.119 0.000 0.783 285 F N -0.779 119.206 119.950 0.058 0.000 2.236 285 F HA -0.180 4.347 4.527 0.000 0.000 0.302 285 F C 1.381 176.935 175.800 -0.410 0.000 1.073 285 F CA 1.442 59.293 58.000 -0.248 0.000 1.336 285 F CB -0.537 38.153 39.000 -0.517 0.000 1.040 285 F HN -0.158 nan 8.300 nan 0.000 0.507 286 F N 0.493 120.425 119.950 -0.030 0.000 2.727 286 F HA 0.068 4.595 4.527 0.000 0.000 0.302 286 F C 2.319 177.928 175.800 -0.318 0.000 1.097 286 F CA 0.361 58.174 58.000 -0.312 0.000 1.330 286 F CB -1.251 37.527 39.000 -0.370 0.000 1.084 286 F HN 0.135 nan 8.300 nan 0.000 0.578 287 Q N 1.020 120.788 119.800 -0.054 0.000 2.248 287 Q HA -0.225 4.116 4.340 0.000 0.000 0.208 287 Q C 0.548 176.487 176.000 -0.102 0.000 0.984 287 Q CA 2.063 57.830 55.803 -0.060 0.000 0.875 287 Q CB -0.660 28.054 28.738 -0.039 0.000 0.910 287 Q HN 0.535 nan 8.270 nan 0.000 0.433 288 D N 0.247 120.558 120.400 -0.148 0.000 2.440 288 D HA 0.103 4.743 4.640 0.000 0.000 0.216 288 D C 0.395 176.595 176.300 -0.167 0.000 1.150 288 D CA -0.389 53.527 54.000 -0.140 0.000 0.832 288 D CB 0.205 40.925 40.800 -0.134 0.000 0.992 288 D HN 0.106 nan 8.370 nan 0.000 0.502 289 V N 1.886 121.666 119.914 -0.223 0.000 2.901 289 V HA 0.235 4.355 4.120 0.000 0.000 0.307 289 V C 0.231 176.225 176.094 -0.167 0.000 1.084 289 V CA 0.887 63.041 62.300 -0.243 0.000 1.184 289 V CB 0.912 32.450 31.823 -0.474 0.000 0.941 289 V HN 0.571 nan 8.190 nan 0.000 0.493 290 T N 3.042 117.531 114.554 -0.107 0.000 2.787 290 T HA 0.423 4.773 4.350 0.000 0.000 0.297 290 T C -0.650 174.037 174.700 -0.021 0.000 1.221 290 T CA -0.914 61.153 62.100 -0.055 0.000 1.006 290 T CB 1.495 70.334 68.868 -0.049 0.000 1.328 290 T HN 0.643 nan 8.240 nan 0.000 0.509 291 K N 1.778 122.178 120.400 0.000 0.000 2.457 291 K HA 0.390 4.711 4.320 0.000 0.000 0.226 291 K C -2.069 174.528 176.600 -0.006 0.000 1.114 291 K CA -1.871 54.426 56.287 0.017 0.000 1.089 291 K CB -0.171 32.353 32.500 0.039 0.000 1.739 291 K HN 0.315 nan 8.250 nan 0.000 0.473 292 P HA -0.128 nan 4.420 nan 0.000 0.211 292 P C -0.577 176.710 177.300 -0.023 0.000 1.119 292 P CA -0.225 62.855 63.100 -0.034 0.000 0.815 292 P CB 0.304 31.975 31.700 -0.048 0.000 0.550 293 V N -2.836 117.062 119.914 -0.026 0.000 3.121 293 V HA 0.257 4.377 4.120 0.000 0.000 0.263 293 V C -2.682 173.444 176.094 0.053 0.000 1.795 293 V CA -1.474 60.827 62.300 0.002 0.000 0.979 293 V CB 1.859 33.677 31.823 -0.009 0.000 1.335 293 V HN 0.186 nan 8.190 nan 0.000 0.462 294 P HA 0.277 nan 4.420 nan 0.000 0.286 294 P C -0.236 177.292 177.300 0.379 0.000 1.293 294 P CA 0.127 63.312 63.100 0.143 0.000 0.770 294 P CB 0.528 32.182 31.700 -0.077 0.000 1.206 295 H N -1.364 117.902 119.070 0.328 0.000 2.486 295 H HA 0.306 4.862 4.556 0.000 0.000 0.284 295 H C 0.505 175.967 175.328 0.223 0.000 1.103 295 H CA -0.450 55.770 56.048 0.288 0.000 1.089 295 H CB 0.512 30.449 29.762 0.291 0.000 1.603 295 H HN 0.205 nan 8.280 nan 0.000 0.557 296 L N 0.000 121.397 121.223 0.291 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.943 54.840 0.172 0.000 0.813 296 L CB 0.000 42.158 42.059 0.164 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502