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 2ahw_1_C DATA FIRST_RESID 4 DATA SEQUENCE VKPPRINGRV PVLSAQEAVN YIPDEATLCV LGAGGGILEA TTLITALADK DATA SEQUENCE YKQTQTPRNL SIISPTGLGD RADRGISPLA QEGLVKWALC GHWGQSPRIS DATA SEQUENCE DLAEQNKIIA YNYPQGVLTQ TLRAAAAHQP GIISDIGIGT FVDPRQQGGK DATA SEQUENCE LNEVTKEDLI KLVEFDNKEY LYYKAIAPDI AFIRATTCDS EGYATFEDEV DATA SEQUENCE MYLDALVIAQ AVHNNGGIVM MQVQKMVKKA TLHPKSVRIP GYLVDIVVVD DATA SEQUENCE PDQSQLYGGA PVNRFISGDF TLDXXXXXXX PLNQRKLVAR RALFEMRKGA DATA SEQUENCE VGNVGVGIAD GIGLVAREEG CADDFILTVE TGPIGGITXX XXXXXANVNT DATA SEQUENCE RAILDMTSQF DFYHGGGLDV CYLSFAEVDQ HGNVGVHKFN GKIMGTGGFI DATA SEQUENCE DISATSKKII FCGTLTAGSL KTEIADGKLN IVQEGRVKKF IRELPEITFS DATA SEQUENCE GKIALERGLD VRYITERAVF TLKEDGLHLI EIAPGVDLQK DILDKMDFTP DATA SEQUENCE VISPELKLMD ERLFIDAAMG FVLPEA 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.240 176.094 0.244 0.000 1.182 4 V CA 0.000 62.389 62.300 0.149 0.000 1.235 4 V CB 0.000 31.899 31.823 0.127 0.000 1.184 5 K N 2.409 122.876 120.400 0.112 0.000 2.382 5 K HA 0.604 4.924 4.320 0.000 0.000 0.275 5 K C -2.222 174.373 176.600 -0.009 0.000 1.009 5 K CA -1.023 55.242 56.287 -0.036 0.000 0.970 5 K CB 0.319 32.782 32.500 -0.062 0.000 0.934 5 K HN 0.459 nan 8.250 nan 0.000 0.479 6 P HA 0.122 nan 4.420 nan 0.000 0.271 6 P C -2.347 174.952 177.300 -0.002 0.000 1.218 6 P CA -1.141 61.962 63.100 0.005 0.000 0.780 6 P CB -0.147 31.533 31.700 -0.034 0.000 0.901 7 P HA 0.159 nan 4.420 nan 0.000 0.270 7 P C -0.359 176.951 177.300 0.017 0.000 1.223 7 P CA -0.061 63.054 63.100 0.025 0.000 0.785 7 P CB 0.745 32.464 31.700 0.033 0.000 0.923 8 R N 1.871 122.383 120.500 0.020 0.000 2.391 8 R HA 0.296 4.636 4.340 0.000 0.000 0.310 8 R C -0.057 176.258 176.300 0.024 0.000 1.174 8 R CA -0.786 55.326 56.100 0.021 0.000 1.118 8 R CB 0.017 30.335 30.300 0.029 0.000 1.134 8 R HN 0.380 nan 8.270 nan 0.000 0.524 9 I N 3.917 124.500 120.570 0.021 0.000 2.578 9 I HA -0.110 4.060 4.170 0.000 0.000 0.286 9 I C 0.528 176.658 176.117 0.022 0.000 1.126 9 I CA 0.228 61.541 61.300 0.021 0.000 1.380 9 I CB -0.681 37.331 38.000 0.019 0.000 1.408 9 I HN 0.740 nan 8.210 nan 0.000 0.532 10 N N 5.431 124.144 118.700 0.022 0.000 2.725 10 N HA -0.220 4.520 4.740 0.000 0.000 0.249 10 N C 1.136 176.663 175.510 0.028 0.000 1.103 10 N CA 1.014 54.077 53.050 0.022 0.000 0.707 10 N CB -1.024 37.474 38.487 0.018 0.000 1.043 10 N HN 1.075 nan 8.380 nan 0.000 0.553 11 G N -0.641 108.179 108.800 0.034 0.000 2.217 11 G HA2 -0.357 3.603 3.960 0.000 0.000 0.246 11 G HA3 -0.357 3.603 3.960 0.000 0.000 0.246 11 G C 0.132 175.062 174.900 0.050 0.000 0.990 11 G CA 0.446 45.575 45.100 0.048 0.000 0.627 11 G HN 0.508 nan 8.290 nan 0.000 0.522 12 R N 0.481 121.003 120.500 0.037 0.000 2.401 12 R HA 0.425 4.765 4.340 0.000 0.000 0.299 12 R C 0.560 176.874 176.300 0.023 0.000 1.064 12 R CA -0.085 56.034 56.100 0.032 0.000 1.000 12 R CB 1.736 32.049 30.300 0.022 0.000 0.973 12 R HN 0.226 nan 8.270 nan 0.000 0.438 13 V N 6.215 126.141 119.914 0.019 0.000 2.599 13 V HA 0.055 4.175 4.120 0.000 0.000 0.300 13 V C -1.936 174.152 176.094 -0.009 0.000 1.034 13 V CA -1.520 60.780 62.300 -0.001 0.000 1.115 13 V CB 0.659 32.473 31.823 -0.016 0.000 0.934 13 V HN 0.630 nan 8.190 nan 0.000 0.485 14 P HA 0.116 nan 4.420 nan 0.000 0.264 14 P C -1.007 176.277 177.300 -0.027 0.000 1.193 14 P CA 0.220 63.306 63.100 -0.023 0.000 0.763 14 P CB 0.443 32.115 31.700 -0.047 0.000 0.810 15 V N 5.559 125.465 119.914 -0.013 0.000 2.370 15 V HA 0.419 4.539 4.120 0.000 0.000 0.283 15 V C 0.286 176.378 176.094 -0.004 0.000 1.023 15 V CA -0.315 61.977 62.300 -0.014 0.000 0.857 15 V CB 0.912 32.730 31.823 -0.009 0.000 0.985 15 V HN 0.382 nan 8.190 nan 0.000 0.443 16 L N 3.231 124.450 121.223 -0.006 0.000 2.350 16 L HA 0.620 4.961 4.340 0.000 0.000 0.260 16 L C 0.463 177.335 176.870 0.003 0.000 1.015 16 L CA -0.669 54.179 54.840 0.013 0.000 0.821 16 L CB 2.676 44.755 42.059 0.034 0.000 1.370 16 L HN 0.730 nan 8.230 nan 0.000 0.416 17 S N 0.344 116.052 115.700 0.013 0.000 2.584 17 S HA 0.244 4.714 4.470 0.000 0.000 0.270 17 S C 1.109 175.707 174.600 -0.003 0.000 1.346 17 S CA 0.060 58.261 58.200 0.002 0.000 1.018 17 S CB 1.465 64.670 63.200 0.008 0.000 0.899 17 S HN 0.743 nan 8.310 nan 0.000 0.542 18 A N 1.571 124.375 122.820 -0.026 0.000 1.940 18 A HA -0.134 4.186 4.320 0.000 0.000 0.219 18 A C 2.231 179.807 177.584 -0.013 0.000 1.176 18 A CA 1.891 53.897 52.037 -0.052 0.000 0.631 18 A CB -1.123 17.829 19.000 -0.080 0.000 0.814 18 A HN 0.869 nan 8.150 nan 0.000 0.446 19 Q N 0.028 119.832 119.800 0.007 0.000 2.050 19 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 19 Q C 1.864 177.894 176.000 0.051 0.000 0.980 19 Q CA 2.007 57.826 55.803 0.026 0.000 0.840 19 Q CB -0.349 28.401 28.738 0.019 0.000 0.898 19 Q HN 0.812 nan 8.270 nan 0.000 0.424 20 E N 0.084 120.321 120.200 0.062 0.000 2.204 20 E HA -0.084 4.266 4.350 0.000 0.000 0.194 20 E C 1.858 178.581 176.600 0.205 0.000 0.989 20 E CA 0.746 57.209 56.400 0.105 0.000 0.824 20 E CB -0.133 29.632 29.700 0.107 0.000 0.756 20 E HN 0.387 nan 8.360 nan 0.000 0.477 21 A N 1.247 124.162 122.820 0.158 0.000 1.898 21 A HA -0.125 4.195 4.320 0.000 0.000 0.216 21 A C 2.502 180.240 177.584 0.258 0.000 1.181 21 A CA 1.399 53.548 52.037 0.187 0.000 0.620 21 A CB -0.704 18.322 19.000 0.044 0.000 0.819 21 A HN 0.239 nan 8.150 nan 0.000 0.442 22 V N -1.992 118.028 119.914 0.176 0.000 2.970 22 V HA -0.104 4.016 4.120 0.000 0.000 0.260 22 V C 1.470 177.672 176.094 0.180 0.000 1.100 22 V CA 1.963 64.386 62.300 0.206 0.000 1.122 22 V CB -1.112 30.815 31.823 0.174 0.000 0.721 22 V HN 0.394 nan 8.190 nan 0.000 0.483 23 N N 0.225 119.004 118.700 0.130 0.000 2.519 23 N HA -0.082 4.658 4.740 0.000 0.000 0.186 23 N C 1.305 176.783 175.510 -0.053 0.000 1.062 23 N CA 1.415 54.472 53.050 0.012 0.000 0.910 23 N CB -0.549 37.892 38.487 -0.076 0.000 0.958 23 N HN 0.724 nan 8.380 nan 0.000 0.445 24 Y N 0.377 120.715 120.300 0.063 0.000 2.546 24 Y HA 0.222 4.772 4.550 0.000 0.000 0.287 24 Y C 0.652 176.589 175.900 0.062 0.000 1.158 24 Y CA -0.069 58.066 58.100 0.058 0.000 1.307 24 Y CB 0.151 38.647 38.460 0.059 0.000 1.036 24 Y HN -0.066 nan 8.280 nan 0.000 0.532 25 I N 4.356 125.042 120.570 0.193 0.000 2.363 25 I HA 0.129 4.300 4.170 0.000 0.000 0.292 25 I C -2.069 174.098 176.117 0.085 0.000 1.075 25 I CA -1.903 59.478 61.300 0.135 0.000 1.333 25 I CB 0.539 38.624 38.000 0.141 0.000 1.415 25 I HN -0.094 nan 8.210 nan 0.000 0.502 26 P HA 0.225 nan 4.420 nan 0.000 0.280 26 P C -0.872 176.449 177.300 0.036 0.000 1.272 26 P CA -0.605 62.520 63.100 0.042 0.000 0.819 26 P CB 0.792 32.511 31.700 0.033 0.000 1.122 27 D N 0.545 120.965 120.400 0.033 0.000 2.449 27 D HA -0.029 4.611 4.640 0.000 0.000 0.236 27 D C 0.884 177.191 176.300 0.013 0.000 1.149 27 D CA 0.685 54.705 54.000 0.033 0.000 0.878 27 D CB 0.008 40.828 40.800 0.034 0.000 1.198 27 D HN 0.483 nan 8.370 nan 0.000 0.446 28 E N -1.792 118.412 120.200 0.007 0.000 3.673 28 E HA -0.255 4.096 4.350 0.000 0.000 0.309 28 E C -0.147 176.428 176.600 -0.041 0.000 0.819 28 E CA 0.699 57.089 56.400 -0.017 0.000 1.111 28 E CB -1.227 28.460 29.700 -0.022 0.000 1.561 28 E HN 0.568 nan 8.360 nan 0.000 0.450 29 A N 1.110 123.913 122.820 -0.028 0.000 2.483 29 A HA 0.267 4.587 4.320 0.000 0.000 0.238 29 A C 0.542 178.087 177.584 -0.066 0.000 1.070 29 A CA 0.622 52.634 52.037 -0.041 0.000 0.770 29 A CB 0.373 19.362 19.000 -0.019 0.000 1.008 29 A HN 0.100 nan 8.150 nan 0.000 0.497 30 T N 2.859 117.362 114.554 -0.085 0.000 2.728 30 T HA 0.406 4.756 4.350 0.000 0.000 0.296 30 T C -0.367 174.281 174.700 -0.087 0.000 0.940 30 T CA -0.003 62.042 62.100 -0.093 0.000 1.013 30 T CB 0.261 69.050 68.868 -0.132 0.000 0.912 30 T HN 0.495 nan 8.240 nan 0.000 0.484 31 L N 4.466 125.628 121.223 -0.102 0.000 2.272 31 L HA 0.575 4.915 4.340 0.000 0.000 0.289 31 L C -0.506 176.272 176.870 -0.153 0.000 1.032 31 L CA -0.651 54.072 54.840 -0.195 0.000 0.810 31 L CB 0.698 42.579 42.059 -0.297 0.000 1.205 31 L HN 0.767 nan 8.230 nan 0.000 0.422 32 C N 5.703 124.916 119.300 -0.145 0.000 2.303 32 C HA 0.730 5.190 4.460 0.000 0.000 0.326 32 C C -0.303 174.636 174.990 -0.085 0.000 1.285 32 C CA -0.539 58.431 59.018 -0.079 0.000 1.675 32 C CB 0.481 28.206 27.740 -0.025 0.000 2.289 32 C HN 0.632 nan 8.230 nan 0.000 0.512 33 V N 7.832 127.718 119.914 -0.047 0.000 2.334 33 V HA 0.299 4.420 4.120 0.000 0.000 0.281 33 V C 0.090 176.222 176.094 0.064 0.000 1.016 33 V CA -0.494 61.820 62.300 0.023 0.000 0.832 33 V CB 1.118 32.953 31.823 0.020 0.000 0.999 33 V HN 0.811 nan 8.190 nan 0.000 0.439 34 L N 5.222 126.508 121.223 0.106 0.000 2.456 34 L HA 0.784 5.124 4.340 0.000 0.000 0.272 34 L C 0.513 177.441 176.870 0.096 0.000 1.189 34 L CA 1.446 56.348 54.840 0.103 0.000 0.846 34 L CB 0.629 42.764 42.059 0.127 0.000 1.111 34 L HN 0.909 nan 8.230 nan 0.000 0.475 35 G N 2.544 111.391 108.800 0.078 0.000 2.345 35 G HA2 0.567 4.527 3.960 0.000 0.000 0.310 35 G HA3 0.567 4.527 3.960 0.000 0.000 0.310 35 G C -1.747 173.176 174.900 0.038 0.000 1.476 35 G CA -0.258 44.876 45.100 0.056 0.000 0.978 35 G HN 1.071 nan 8.290 nan 0.000 0.656 36 A N -0.677 122.148 122.820 0.009 0.000 2.548 36 A HA 1.027 5.347 4.320 0.000 0.000 0.262 36 A C 0.866 178.421 177.584 -0.047 0.000 1.271 36 A CA 0.237 52.274 52.037 -0.001 0.000 0.839 36 A CB 0.707 19.713 19.000 0.010 0.000 1.381 36 A HN 2.399 nan 8.150 nan 0.000 0.468 37 G N -1.592 107.181 108.800 -0.046 0.000 2.491 37 G HA2 0.495 4.455 3.960 0.000 0.000 0.238 37 G HA3 0.495 4.455 3.960 0.000 0.000 0.238 37 G C 1.145 175.950 174.900 -0.159 0.000 1.277 37 G CA 0.655 45.716 45.100 -0.064 0.000 0.851 37 G HN 2.340 nan 8.290 nan 0.000 0.573 38 G N -0.440 108.223 108.800 -0.228 0.000 2.179 38 G HA2 0.191 4.151 3.960 0.000 0.000 0.257 38 G HA3 0.191 4.151 3.960 0.000 0.000 0.257 38 G C 1.386 175.738 174.900 -0.913 0.000 1.010 38 G CA 1.058 45.927 45.100 -0.385 0.000 0.736 38 G HN 2.623 nan 8.290 nan 0.000 0.513 39 G N -1.340 106.730 108.800 -1.216 0.000 2.176 39 G HA2 -0.211 3.749 3.960 0.000 0.000 0.232 39 G HA3 -0.211 3.749 3.960 0.000 0.000 0.232 39 G C 0.469 175.179 174.900 -0.316 0.000 0.986 39 G CA 0.109 44.639 45.100 -0.950 0.000 0.643 39 G HN 1.367 nan 8.290 nan 0.000 0.522 40 I N 1.662 122.097 120.570 -0.225 0.000 2.752 40 I HA 0.119 4.289 4.170 0.000 0.000 0.286 40 I C 1.768 177.868 176.117 -0.030 0.000 1.180 40 I CA 0.419 61.665 61.300 -0.089 0.000 1.404 40 I CB 0.288 38.253 38.000 -0.058 0.000 1.389 40 I HN 0.285 nan 8.210 nan 0.000 0.549 41 L N 4.775 126.004 121.223 0.010 0.000 3.737 41 L HA -0.240 4.100 4.340 0.000 0.000 0.418 41 L C 0.599 177.499 176.870 0.050 0.000 1.216 41 L CA 0.535 55.410 54.840 0.057 0.000 0.915 41 L CB -1.100 41.036 42.059 0.129 0.000 1.834 41 L HN 0.718 nan 8.230 nan 0.000 0.943 42 E N 0.684 120.899 120.200 0.025 0.000 2.146 42 E HA 0.469 4.819 4.350 0.000 0.000 0.282 42 E C 0.535 177.170 176.600 0.059 0.000 0.989 42 E CA 0.147 56.581 56.400 0.057 0.000 0.799 42 E CB 1.297 31.033 29.700 0.061 0.000 1.088 42 E HN 0.292 nan 8.360 nan 0.000 0.397 43 A N 4.499 127.355 122.820 0.059 0.000 3.048 43 A HA 0.074 4.394 4.320 0.000 0.000 0.264 43 A C 1.166 178.738 177.584 -0.021 0.000 1.796 43 A CA -0.120 51.916 52.037 -0.001 0.000 1.445 43 A CB -0.553 18.431 19.000 -0.026 0.000 1.074 43 A HN 0.786 nan 8.150 nan 0.000 0.621 44 T N 0.622 115.193 114.554 0.029 0.000 2.699 44 T HA -0.219 4.131 4.350 0.000 0.000 0.268 44 T C 2.328 177.016 174.700 -0.020 0.000 1.036 44 T CA 2.437 64.565 62.100 0.047 0.000 1.147 44 T CB -0.428 68.497 68.868 0.095 0.000 0.862 44 T HN 0.900 nan 8.240 nan 0.000 0.446 45 T N 1.065 115.585 114.554 -0.056 0.000 2.833 45 T HA 0.017 4.367 4.350 0.000 0.000 0.269 45 T C 2.002 176.615 174.700 -0.146 0.000 1.054 45 T CA 0.846 62.899 62.100 -0.078 0.000 1.135 45 T CB -0.657 68.168 68.868 -0.072 0.000 0.869 45 T HN 0.298 nan 8.240 nan 0.000 0.466 46 L N -0.093 120.958 121.223 -0.286 0.000 2.109 46 L HA 0.150 4.490 4.340 0.000 0.000 0.207 46 L C 2.743 179.333 176.870 -0.466 0.000 1.086 46 L CA 0.928 55.403 54.840 -0.608 0.000 0.760 46 L CB -0.452 40.863 42.059 -1.241 0.000 0.910 46 L HN 0.240 nan 8.230 nan 0.000 0.437 47 I N -0.585 119.886 120.570 -0.166 0.000 2.179 47 I HA -0.288 3.882 4.170 0.000 0.000 0.242 47 I C 2.487 178.655 176.117 0.085 0.000 1.088 47 I CA 1.578 62.959 61.300 0.135 0.000 1.357 47 I CB -0.532 37.565 38.000 0.162 0.000 1.051 47 I HN 0.221 nan 8.210 nan 0.000 0.409 48 T N 0.729 115.297 114.554 0.023 0.000 2.746 48 T HA -0.165 4.185 4.350 0.000 0.000 0.267 48 T C 2.016 176.734 174.700 0.030 0.000 1.039 48 T CA 1.490 63.604 62.100 0.023 0.000 1.142 48 T CB -0.312 68.557 68.868 0.001 0.000 0.866 48 T HN 0.486 nan 8.240 nan 0.000 0.444 49 A N 0.909 123.732 122.820 0.005 0.000 1.930 49 A HA 0.040 4.360 4.320 0.000 0.000 0.217 49 A C 2.205 179.835 177.584 0.075 0.000 1.175 49 A CA 1.075 53.124 52.037 0.021 0.000 0.627 49 A CB -0.624 18.367 19.000 -0.015 0.000 0.815 49 A HN 0.405 nan 8.150 nan 0.000 0.443 50 L N -0.485 120.810 121.223 0.120 0.000 2.072 50 L HA 0.093 4.433 4.340 0.000 0.000 0.205 50 L C 2.639 179.607 176.870 0.164 0.000 1.079 50 L CA 1.944 56.894 54.840 0.183 0.000 0.752 50 L CB -0.782 41.452 42.059 0.292 0.000 0.906 50 L HN 0.309 nan 8.230 nan 0.000 0.436 51 A N -0.728 122.174 122.820 0.137 0.000 1.902 51 A HA -0.212 4.108 4.320 0.000 0.000 0.217 51 A C 2.010 179.676 177.584 0.136 0.000 1.181 51 A CA 1.938 54.051 52.037 0.128 0.000 0.623 51 A CB -0.792 18.263 19.000 0.092 0.000 0.818 51 A HN 0.510 nan 8.150 nan 0.000 0.443 52 D N -0.571 119.888 120.400 0.098 0.000 2.097 52 D HA -0.139 4.501 4.640 0.000 0.000 0.197 52 D C 1.926 178.275 176.300 0.082 0.000 0.984 52 D CA 1.603 55.648 54.000 0.076 0.000 0.826 52 D CB -0.286 40.542 40.800 0.047 0.000 0.973 52 D HN 0.617 nan 8.370 nan 0.000 0.460 53 K N -0.323 120.135 120.400 0.095 0.000 2.074 53 K HA -0.232 4.088 4.320 0.000 0.000 0.209 53 K C 2.232 178.896 176.600 0.106 0.000 1.048 53 K CA 1.072 57.413 56.287 0.089 0.000 0.926 53 K CB -0.289 32.272 32.500 0.102 0.000 0.713 53 K HN 0.107 nan 8.250 nan 0.000 0.444 54 Y N 1.312 121.635 120.300 0.039 0.000 2.200 54 Y HA -0.157 4.394 4.550 0.000 0.000 0.290 54 Y C 2.234 178.150 175.900 0.027 0.000 1.137 54 Y CA 1.994 60.115 58.100 0.035 0.000 1.163 54 Y CB -0.040 38.445 38.460 0.042 0.000 0.988 54 Y HN 0.041 nan 8.280 nan 0.000 0.518 55 K N -0.150 120.316 120.400 0.110 0.000 2.103 55 K HA -0.221 4.100 4.320 0.000 0.000 0.207 55 K C 2.183 178.756 176.600 -0.044 0.000 1.048 55 K CA 1.865 58.172 56.287 0.034 0.000 0.930 55 K CB -0.144 32.396 32.500 0.067 0.000 0.716 55 K HN 0.387 nan 8.250 nan 0.000 0.444 56 Q N -1.133 118.647 119.800 -0.033 0.000 2.212 56 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 56 Q C 1.339 177.291 176.000 -0.079 0.000 0.950 56 Q CA 1.676 57.453 55.803 -0.043 0.000 0.863 56 Q CB 0.596 29.325 28.738 -0.015 0.000 0.944 56 Q HN 0.567 nan 8.270 nan 0.000 0.465 57 T N -4.795 109.689 114.554 -0.116 0.000 2.975 57 T HA 0.105 4.455 4.350 0.000 0.000 0.261 57 T C 0.200 174.771 174.700 -0.216 0.000 0.984 57 T CA -0.054 61.973 62.100 -0.121 0.000 0.911 57 T CB 0.526 69.358 68.868 -0.060 0.000 1.127 57 T HN 0.000 nan 8.240 nan 0.000 0.514 58 Q N 1.786 121.309 119.800 -0.462 0.000 2.480 58 Q HA -0.135 4.205 4.340 0.000 0.000 0.265 58 Q C 0.105 175.893 176.000 -0.354 0.000 1.072 58 Q CA 1.478 56.799 55.803 -0.802 0.000 1.018 58 Q CB -2.683 25.794 28.738 -0.435 0.000 1.433 58 Q HN 0.975 nan 8.270 nan 0.000 0.513 59 T N -3.960 110.531 114.554 -0.104 0.000 2.906 59 T HA 0.840 5.190 4.350 0.000 0.000 0.295 59 T C -2.787 172.075 174.700 0.269 0.000 1.061 59 T CA -2.028 60.153 62.100 0.135 0.000 1.000 59 T CB 3.371 72.270 68.868 0.051 0.000 1.103 59 T HN -0.150 nan 8.240 nan 0.000 0.486 60 P HA 0.443 nan 4.420 nan 0.000 0.279 60 P C -0.781 176.655 177.300 0.226 0.000 1.282 60 P CA -0.744 62.461 63.100 0.174 0.000 0.788 60 P CB 0.827 32.593 31.700 0.110 0.000 1.139 61 R N -0.196 120.392 120.500 0.146 0.000 2.803 61 R HA 0.335 4.675 4.340 0.000 0.000 0.276 61 R C -0.182 176.156 176.300 0.063 0.000 0.978 61 R CA -0.777 55.406 56.100 0.140 0.000 0.939 61 R CB 0.716 31.101 30.300 0.140 0.000 1.179 61 R HN 0.473 nan 8.270 nan 0.000 0.472 62 N N 1.292 120.018 118.700 0.044 0.000 2.714 62 N HA -0.187 4.553 4.740 0.000 0.000 0.253 62 N C -0.631 174.894 175.510 0.024 0.000 1.024 62 N CA 0.738 53.810 53.050 0.037 0.000 0.726 62 N CB -1.082 37.432 38.487 0.045 0.000 0.908 62 N HN 0.490 nan 8.380 nan 0.000 0.542 63 L N 0.141 121.369 121.223 0.008 0.000 2.417 63 L HA 0.237 4.578 4.340 0.000 0.000 0.268 63 L C 0.957 177.859 176.870 0.053 0.000 1.158 63 L CA -0.063 54.779 54.840 0.003 0.000 0.819 63 L CB 0.890 42.934 42.059 -0.025 0.000 1.112 63 L HN 0.052 nan 8.230 nan 0.000 0.458 64 S N 2.962 118.689 115.700 0.045 0.000 2.489 64 S HA 0.599 5.069 4.470 0.000 0.000 0.291 64 S C -0.306 174.394 174.600 0.166 0.000 1.151 64 S CA -0.567 57.742 58.200 0.182 0.000 1.082 64 S CB 1.453 64.621 63.200 -0.054 0.000 1.019 64 S HN 0.250 nan 8.310 nan 0.000 0.492 65 I N 3.399 124.136 120.570 0.278 0.000 2.433 65 I HA 0.471 4.641 4.170 0.000 0.000 0.292 65 I C -0.515 175.696 176.117 0.156 0.000 1.001 65 I CA -0.513 60.853 61.300 0.110 0.000 1.119 65 I CB 1.389 39.392 38.000 0.004 0.000 1.289 65 I HN 0.533 nan 8.210 nan 0.000 0.438 66 I N 4.065 124.674 120.570 0.065 0.000 2.406 66 I HA 0.270 4.440 4.170 0.000 0.000 0.290 66 I C 0.124 176.217 176.117 -0.040 0.000 0.999 66 I CA -0.314 61.006 61.300 0.032 0.000 1.124 66 I CB 1.985 40.018 38.000 0.056 0.000 1.289 66 I HN 0.471 nan 8.210 nan 0.000 0.441 67 S N 7.367 123.017 115.700 -0.084 0.000 2.653 67 S HA 0.414 4.884 4.470 0.000 0.000 0.272 67 S C -1.909 172.657 174.600 -0.057 0.000 1.221 67 S CA -1.502 56.647 58.200 -0.085 0.000 1.149 67 S CB 1.009 64.114 63.200 -0.158 0.000 1.029 67 S HN 0.296 nan 8.310 nan 0.000 0.481 68 P HA -0.054 nan 4.420 nan 0.000 0.216 68 P C 0.676 177.990 177.300 0.024 0.000 1.153 68 P CA 1.191 64.294 63.100 0.005 0.000 0.858 68 P CB 0.217 31.930 31.700 0.021 0.000 0.789 69 T N -2.802 111.775 114.554 0.038 0.000 2.773 69 T HA 0.643 4.993 4.350 0.000 0.000 0.278 69 T C -0.518 174.216 174.700 0.057 0.000 1.011 69 T CA -0.785 61.357 62.100 0.071 0.000 1.014 69 T CB 0.885 69.809 68.868 0.093 0.000 1.293 69 T HN -0.121 nan 8.240 nan 0.000 0.554 70 G N 1.788 110.649 108.800 0.102 0.000 2.333 70 G HA2 0.541 4.501 3.960 0.000 0.000 0.290 70 G HA3 0.541 4.501 3.960 0.000 0.000 0.290 70 G C -0.904 174.040 174.900 0.073 0.000 1.150 70 G CA -0.254 44.925 45.100 0.131 0.000 0.895 70 G HN 0.512 nan 8.290 nan 0.000 0.444 71 L N 2.045 123.302 121.223 0.057 0.000 2.379 71 L HA 0.809 5.149 4.340 0.000 0.000 0.269 71 L C 1.001 177.934 176.870 0.105 0.000 1.084 71 L CA 1.186 56.062 54.840 0.060 0.000 0.802 71 L CB 1.319 43.418 42.059 0.067 0.000 1.175 71 L HN 1.064 nan 8.230 nan 0.000 0.448 72 G N 1.618 110.499 108.800 0.135 0.000 2.466 72 G HA2 -0.059 3.901 3.960 0.000 0.000 0.316 72 G HA3 -0.059 3.901 3.960 0.000 0.000 0.316 72 G C -0.720 174.350 174.900 0.284 0.000 1.270 72 G CA -0.041 45.233 45.100 0.291 0.000 0.982 72 G HN 0.791 nan 8.290 nan 0.000 0.506 73 D N -0.725 119.849 120.400 0.290 0.000 2.623 73 D HA 0.245 4.885 4.640 0.000 0.000 0.252 73 D C 0.972 177.356 176.300 0.139 0.000 1.294 73 D CA -0.125 54.013 54.000 0.230 0.000 0.824 73 D CB -0.203 40.745 40.800 0.247 0.000 1.070 73 D HN 0.921 nan 8.370 nan 0.000 0.487 74 R N -0.928 119.650 120.500 0.130 0.000 3.758 74 R HA -0.153 4.187 4.340 0.000 0.000 0.299 74 R C 0.314 176.660 176.300 0.077 0.000 1.182 74 R CA 0.928 57.092 56.100 0.106 0.000 0.809 74 R CB -2.202 28.161 30.300 0.104 0.000 1.249 74 R HN 0.477 nan 8.270 nan 0.000 0.497 75 A N -0.559 122.304 122.820 0.071 0.000 2.588 75 A HA 0.283 4.603 4.320 0.000 0.000 0.172 75 A C -0.127 177.480 177.584 0.038 0.000 1.149 75 A CA -0.245 51.819 52.037 0.045 0.000 1.987 75 A CB 0.319 19.340 19.000 0.035 0.000 2.500 75 A HN 0.072 nan 8.150 nan 0.000 0.982 76 D N 0.388 120.800 120.400 0.019 0.000 2.369 76 D HA 0.182 4.822 4.640 0.000 0.000 0.211 76 D C 0.751 177.049 176.300 -0.003 0.000 1.077 76 D CA 0.105 54.110 54.000 0.008 0.000 0.842 76 D CB 0.499 41.297 40.800 -0.003 0.000 0.947 76 D HN 0.283 nan 8.370 nan 0.000 0.509 77 R N 0.286 120.781 120.500 -0.008 0.000 2.542 77 R HA 0.466 4.806 4.340 0.000 0.000 0.227 77 R C 1.204 177.562 176.300 0.097 0.000 1.257 77 R CA 0.004 56.087 56.100 -0.028 0.000 1.053 77 R CB -0.049 30.100 30.300 -0.252 0.000 1.463 77 R HN 0.012 nan 8.270 nan 0.000 0.550 78 G N 0.823 109.748 108.800 0.208 0.000 2.531 78 G HA2 -0.329 3.631 3.960 0.000 0.000 0.274 78 G HA3 -0.329 3.631 3.960 0.000 0.000 0.274 78 G C 0.606 175.578 174.900 0.121 0.000 1.159 78 G CA 0.384 45.602 45.100 0.195 0.000 0.969 78 G HN 0.710 nan 8.290 nan 0.000 0.554 79 I N -1.677 118.938 120.570 0.074 0.000 3.875 79 I HA 0.407 4.577 4.170 0.000 0.000 0.329 79 I C 2.140 178.274 176.117 0.029 0.000 1.295 79 I CA 1.101 62.428 61.300 0.046 0.000 1.129 79 I CB 0.451 38.452 38.000 0.001 0.000 1.008 79 I HN 0.249 nan 8.210 nan 0.000 0.413 80 S N 2.580 118.302 115.700 0.037 0.000 2.365 80 S HA -0.082 4.388 4.470 0.000 0.000 0.225 80 S C -0.401 174.216 174.600 0.028 0.000 1.039 80 S CA 1.896 60.114 58.200 0.030 0.000 1.033 80 S CB -1.215 62.006 63.200 0.035 0.000 0.887 80 S HN 0.434 nan 8.310 nan 0.000 0.447 81 P HA -0.027 nan 4.420 nan 0.000 0.226 81 P C 0.694 178.016 177.300 0.036 0.000 1.146 81 P CA 0.865 63.988 63.100 0.039 0.000 0.773 81 P CB -0.151 31.576 31.700 0.045 0.000 0.772 82 L N -1.996 119.240 121.223 0.023 0.000 2.611 82 L HA 0.202 4.542 4.340 0.000 0.000 0.229 82 L C 1.549 178.393 176.870 -0.044 0.000 1.137 82 L CA 0.014 54.848 54.840 -0.011 0.000 0.901 82 L CB -0.405 41.651 42.059 -0.006 0.000 1.098 82 L HN -0.093 nan 8.230 nan 0.000 0.456 83 A N -0.276 122.535 122.820 -0.014 0.000 2.476 83 A HA 0.167 4.487 4.320 0.000 0.000 0.263 83 A C 0.544 178.125 177.584 -0.004 0.000 1.342 83 A CA -0.317 51.715 52.037 -0.009 0.000 0.926 83 A CB -0.372 18.636 19.000 0.014 0.000 1.019 83 A HN 0.361 nan 8.150 nan 0.000 0.515 84 Q N 1.332 121.117 119.800 -0.024 0.000 2.304 84 Q HA 0.158 4.498 4.340 0.000 0.000 0.260 84 Q C -0.524 175.470 176.000 -0.010 0.000 0.965 84 Q CA -0.077 55.745 55.803 0.031 0.000 0.898 84 Q CB 0.814 29.634 28.738 0.137 0.000 1.196 84 Q HN 0.503 nan 8.270 nan 0.000 0.402 85 E N 0.966 121.214 120.200 0.079 0.000 2.480 85 E HA 0.012 4.362 4.350 0.000 0.000 0.258 85 E C 0.740 177.419 176.600 0.131 0.000 0.984 85 E CA 0.785 57.231 56.400 0.076 0.000 0.930 85 E CB 0.441 30.190 29.700 0.082 0.000 0.936 85 E HN 0.987 nan 8.360 nan 0.000 0.466 86 G N 2.514 111.352 108.800 0.065 0.000 2.284 86 G HA2 -0.314 3.646 3.960 0.000 0.000 0.230 86 G HA3 -0.314 3.646 3.960 0.000 0.000 0.230 86 G C 0.699 175.567 174.900 -0.054 0.000 1.021 86 G CA 0.298 45.465 45.100 0.113 0.000 0.619 86 G HN 0.500 nan 8.290 nan 0.000 0.510 87 L N 1.153 122.083 121.223 -0.488 0.000 2.005 87 L HA 0.446 4.786 4.340 0.000 0.000 0.207 87 L C 1.259 177.980 176.870 -0.249 0.000 1.072 87 L CA 1.848 56.256 54.840 -0.721 0.000 0.744 87 L CB -0.149 41.251 42.059 -1.099 0.000 0.895 87 L HN 0.282 nan 8.230 nan 0.000 0.433 88 V N 0.674 120.496 119.914 -0.154 0.000 2.417 88 V HA 0.231 4.351 4.120 0.000 0.000 0.291 88 V C 0.687 176.802 176.094 0.035 0.000 1.024 88 V CA -0.185 62.096 62.300 -0.032 0.000 0.861 88 V CB 1.347 33.157 31.823 -0.022 0.000 0.985 88 V HN 0.509 nan 8.190 nan 0.000 0.436 89 K N 2.752 123.213 120.400 0.101 0.000 2.367 89 K HA 0.194 4.514 4.320 0.000 0.000 0.195 89 K C -0.064 176.687 176.600 0.252 0.000 1.060 89 K CA -0.241 56.133 56.287 0.145 0.000 1.022 89 K CB 0.846 33.427 32.500 0.136 0.000 0.894 89 K HN 0.516 nan 8.250 nan 0.000 0.540 90 W N 0.421 121.750 121.300 0.048 0.000 3.439 90 W HA 0.561 5.221 4.660 0.000 0.000 0.323 90 W C -2.210 174.369 176.519 0.099 0.000 1.174 90 W CA -0.361 57.039 57.345 0.092 0.000 1.224 90 W CB 2.041 31.554 29.460 0.088 0.000 1.348 90 W HN 0.036 nan 8.180 nan 0.000 0.498 91 A N 5.234 127.948 122.820 -0.176 0.000 2.455 91 A HA 0.745 5.065 4.320 0.000 0.000 0.300 91 A C -2.567 174.801 177.584 -0.360 0.000 1.040 91 A CA -0.679 51.271 52.037 -0.146 0.000 0.697 91 A CB 1.666 20.644 19.000 -0.037 0.000 1.265 91 A HN 0.914 nan 8.150 nan 0.000 0.407 92 L N 2.526 123.565 121.223 -0.308 0.000 2.377 92 L HA 0.768 5.108 4.340 0.000 0.000 0.270 92 L C -1.205 175.594 176.870 -0.118 0.000 0.991 92 L CA -0.292 54.438 54.840 -0.183 0.000 0.851 92 L CB 0.778 42.673 42.059 -0.274 0.000 1.218 92 L HN 0.694 nan 8.230 nan 0.000 0.420 93 C N 2.755 122.026 119.300 -0.048 0.000 2.626 93 C HA 0.628 5.088 4.460 0.000 0.000 0.310 93 C C 1.578 176.609 174.990 0.068 0.000 1.191 93 C CA -0.310 58.568 59.018 -0.235 0.000 1.517 93 C CB 1.510 28.669 27.740 -0.968 0.000 2.102 93 C HN 0.977 nan 8.230 nan 0.000 0.479 94 G N -0.133 108.703 108.800 0.061 0.000 2.443 94 G HA2 0.001 3.961 3.960 0.000 0.000 0.219 94 G HA3 0.001 3.961 3.960 0.000 0.000 0.219 94 G C 0.489 175.572 174.900 0.305 0.000 1.131 94 G CA 0.947 46.154 45.100 0.178 0.000 0.775 94 G HN 0.832 nan 8.290 nan 0.000 0.547 95 H N -2.903 116.222 119.070 0.092 0.000 2.996 95 H HA 0.244 4.800 4.556 0.000 0.000 0.368 95 H C -0.868 174.475 175.328 0.026 0.000 1.185 95 H CA -0.833 55.321 56.048 0.175 0.000 1.160 95 H CB 1.438 31.287 29.762 0.145 0.000 1.820 95 H HN 0.041 nan 8.280 nan 0.000 0.547 96 W N 1.621 122.638 121.300 -0.471 0.000 2.968 96 W HA 0.251 4.911 4.660 0.000 0.000 0.253 96 W C 2.172 178.548 176.519 -0.239 0.000 1.150 96 W CA 0.790 57.987 57.345 -0.247 0.000 1.463 96 W CB 0.243 29.595 29.460 -0.181 0.000 0.906 96 W HN 0.780 nan 8.180 nan 0.000 0.650 97 G N -0.001 108.662 108.800 -0.228 0.000 2.509 97 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 97 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 97 G C 1.314 176.304 174.900 0.150 0.000 1.124 97 G CA 0.942 46.036 45.100 -0.009 0.000 0.776 97 G HN 0.153 nan 8.290 nan 0.000 0.547 98 Q N 0.451 120.409 119.800 0.263 0.000 2.172 98 Q HA 0.106 4.446 4.340 0.000 0.000 0.200 98 Q C 0.981 177.065 176.000 0.140 0.000 0.964 98 Q CA 0.643 56.591 55.803 0.241 0.000 0.855 98 Q CB 0.104 29.002 28.738 0.266 0.000 0.918 98 Q HN 0.281 nan 8.270 nan 0.000 0.444 99 S N 1.528 117.284 115.700 0.092 0.000 2.252 99 S HA 0.240 4.710 4.470 0.000 0.000 0.180 99 S C -2.169 172.463 174.600 0.053 0.000 1.534 99 S CA -1.102 57.133 58.200 0.059 0.000 1.141 99 S CB 1.181 64.393 63.200 0.021 0.000 1.122 99 S HN 0.270 nan 8.310 nan 0.000 0.475 100 P HA -0.053 nan 4.420 nan 0.000 0.223 100 P C 1.204 178.533 177.300 0.048 0.000 1.151 100 P CA 0.628 63.760 63.100 0.053 0.000 0.787 100 P CB 0.336 32.057 31.700 0.035 0.000 0.788 101 R N -0.400 120.124 120.500 0.041 0.000 2.120 101 R HA -0.035 4.305 4.340 0.000 0.000 0.234 101 R C 2.350 178.679 176.300 0.049 0.000 1.123 101 R CA 1.034 57.155 56.100 0.036 0.000 0.975 101 R CB -1.130 29.187 30.300 0.029 0.000 0.866 101 R HN 0.200 nan 8.270 nan 0.000 0.446 102 I N 0.021 120.626 120.570 0.058 0.000 2.233 102 I HA -0.178 3.992 4.170 0.000 0.000 0.243 102 I C 1.921 178.170 176.117 0.219 0.000 1.093 102 I CA 1.615 62.968 61.300 0.088 0.000 1.380 102 I CB -1.216 36.781 38.000 -0.006 0.000 1.067 102 I HN 0.209 nan 8.210 nan 0.000 0.413 103 S N 0.031 115.889 115.700 0.263 0.000 2.507 103 S HA -0.121 4.350 4.470 0.000 0.000 0.235 103 S C 1.380 176.023 174.600 0.071 0.000 0.988 103 S CA 0.766 59.135 58.200 0.282 0.000 0.944 103 S CB -0.298 63.059 63.200 0.262 0.000 0.762 103 S HN 0.332 nan 8.310 nan 0.000 0.526 104 D N 2.171 122.603 120.400 0.053 0.000 2.123 104 D HA 0.080 4.720 4.640 0.000 0.000 0.200 104 D C 1.953 178.255 176.300 0.004 0.000 0.976 104 D CA 0.849 54.854 54.000 0.007 0.000 0.831 104 D CB -0.392 40.413 40.800 0.009 0.000 0.974 104 D HN 0.376 nan 8.370 nan 0.000 0.469 105 L N 0.625 121.867 121.223 0.033 0.000 2.079 105 L HA -0.145 4.195 4.340 0.000 0.000 0.210 105 L C 2.465 179.334 176.870 -0.001 0.000 1.081 105 L CA 1.139 55.995 54.840 0.025 0.000 0.752 105 L CB -0.493 41.594 42.059 0.047 0.000 0.896 105 L HN -0.017 nan 8.230 nan 0.000 0.433 106 A N 0.013 122.832 122.820 -0.002 0.000 1.898 106 A HA -0.197 4.123 4.320 0.000 0.000 0.216 106 A C 2.165 179.657 177.584 -0.155 0.000 1.181 106 A CA 1.437 53.403 52.037 -0.118 0.000 0.620 106 A CB -0.400 18.430 19.000 -0.284 0.000 0.819 106 A HN 0.401 nan 8.150 nan 0.000 0.442 107 E N -0.398 119.723 120.200 -0.131 0.000 2.118 107 E HA -0.221 4.129 4.350 0.000 0.000 0.195 107 E C 1.706 178.248 176.600 -0.097 0.000 0.992 107 E CA 1.463 57.785 56.400 -0.130 0.000 0.804 107 E CB -0.109 29.524 29.700 -0.113 0.000 0.741 107 E HN 0.737 nan 8.360 nan 0.000 0.458 108 Q N -0.088 119.672 119.800 -0.068 0.000 2.246 108 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 108 Q C -0.262 175.710 176.000 -0.046 0.000 0.883 108 Q CA -0.203 55.571 55.803 -0.049 0.000 0.952 108 Q CB 0.542 29.261 28.738 -0.030 0.000 1.078 108 Q HN 0.171 nan 8.270 nan 0.000 0.493 109 N N 0.544 119.207 118.700 -0.063 0.000 2.725 109 N HA -0.190 4.550 4.740 0.000 0.000 0.249 109 N C 0.222 175.713 175.510 -0.031 0.000 1.103 109 N CA 0.709 53.724 53.050 -0.058 0.000 0.707 109 N CB -0.313 38.143 38.487 -0.052 0.000 1.043 109 N HN 0.341 nan 8.380 nan 0.000 0.553 110 K N 0.013 120.401 120.400 -0.020 0.000 2.243 110 K HA 0.116 4.436 4.320 0.000 0.000 0.201 110 K C 1.376 177.984 176.600 0.014 0.000 1.051 110 K CA 0.762 57.051 56.287 0.002 0.000 0.970 110 K CB 0.478 32.984 32.500 0.010 0.000 0.755 110 K HN 0.595 nan 8.250 nan 0.000 0.465 111 I N -2.130 118.442 120.570 0.004 0.000 2.828 111 I HA 0.408 4.578 4.170 0.000 0.000 0.302 111 I C -0.346 175.751 176.117 -0.034 0.000 1.101 111 I CA -1.289 60.024 61.300 0.022 0.000 1.031 111 I CB 1.667 39.701 38.000 0.056 0.000 1.231 111 I HN -0.276 nan 8.210 nan 0.000 0.427 112 I N 3.830 124.390 120.570 -0.017 0.000 2.598 112 I HA 0.408 4.578 4.170 0.000 0.000 0.284 112 I C 0.407 176.322 176.117 -0.336 0.000 1.140 112 I CA 0.310 61.519 61.300 -0.152 0.000 1.420 112 I CB 0.813 38.838 38.000 0.041 0.000 1.387 112 I HN 0.791 nan 8.210 nan 0.000 0.553 113 A N 7.238 129.767 122.820 -0.485 0.000 2.375 113 A HA 0.718 5.038 4.320 0.000 0.000 0.295 113 A C -1.425 175.828 177.584 -0.552 0.000 1.066 113 A CA -0.380 51.422 52.037 -0.392 0.000 0.722 113 A CB 0.667 19.389 19.000 -0.463 0.000 1.206 113 A HN 0.573 nan 8.150 nan 0.000 0.435 114 Y N 0.732 120.952 120.300 -0.134 0.000 2.446 114 Y HA 0.479 5.029 4.550 0.000 0.000 0.345 114 Y C 0.431 176.473 175.900 0.237 0.000 0.984 114 Y CA -0.570 57.520 58.100 -0.016 0.000 1.058 114 Y CB 2.390 40.785 38.460 -0.108 0.000 1.220 114 Y HN 0.757 nan 8.280 nan 0.000 0.455 115 N N 2.391 121.365 118.700 0.456 0.000 2.706 115 N HA 0.229 4.969 4.740 0.000 0.000 0.240 115 N C -1.492 174.324 175.510 0.510 0.000 1.039 115 N CA -0.428 52.954 53.050 0.553 0.000 0.888 115 N CB 0.380 39.190 38.487 0.537 0.000 1.128 115 N HN 0.450 nan 8.380 nan 0.000 0.512 116 Y N 2.076 122.519 120.300 0.237 0.000 2.397 116 Y HA 0.219 4.769 4.550 0.000 0.000 0.335 116 Y C -1.825 174.125 175.900 0.083 0.000 1.213 116 Y CA -2.290 55.889 58.100 0.132 0.000 1.391 116 Y CB 0.058 38.548 38.460 0.049 0.000 1.293 116 Y HN 0.469 nan 8.280 nan 0.000 0.557 117 P HA -0.044 nan 4.420 nan 0.000 0.264 117 P C 0.660 177.961 177.300 0.002 0.000 1.193 117 P CA 0.274 63.426 63.100 0.086 0.000 0.763 117 P CB 0.479 32.183 31.700 0.007 0.000 0.810 118 Q N 3.370 123.167 119.800 -0.005 0.000 2.096 118 Q HA -0.239 4.101 4.340 0.000 0.000 0.208 118 Q C 2.045 177.746 176.000 -0.499 0.000 0.993 118 Q CA 2.582 58.291 55.803 -0.157 0.000 0.862 118 Q CB -0.901 27.789 28.738 -0.081 0.000 0.915 118 Q HN 0.656 nan 8.270 nan 0.000 0.416 119 G N -0.126 108.094 108.800 -0.967 0.000 2.433 119 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 119 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 119 G C 1.447 176.163 174.900 -0.307 0.000 1.186 119 G CA 1.062 45.481 45.100 -1.134 0.000 0.779 119 G HN 0.321 nan 8.290 nan 0.000 0.543 120 V N 0.852 120.682 119.914 -0.139 0.000 2.287 120 V HA -0.178 3.942 4.120 0.000 0.000 0.248 120 V C 2.716 178.707 176.094 -0.172 0.000 1.053 120 V CA 1.751 63.915 62.300 -0.227 0.000 1.027 120 V CB -0.567 30.854 31.823 -0.669 0.000 0.646 120 V HN 0.355 nan 8.190 nan 0.000 0.447 121 L N 0.233 121.410 121.223 -0.076 0.000 1.989 121 L HA -0.189 4.151 4.340 0.000 0.000 0.211 121 L C 2.604 179.479 176.870 0.007 0.000 1.071 121 L CA 2.843 57.725 54.840 0.069 0.000 0.749 121 L CB -1.242 40.860 42.059 0.072 0.000 0.890 121 L HN 0.424 nan 8.230 nan 0.000 0.431 122 T N -1.809 112.715 114.554 -0.050 0.000 2.915 122 T HA -0.177 4.173 4.350 0.000 0.000 0.269 122 T C 1.819 176.514 174.700 -0.007 0.000 1.071 122 T CA 1.541 63.629 62.100 -0.020 0.000 1.132 122 T CB -0.080 68.782 68.868 -0.010 0.000 0.878 122 T HN 0.570 nan 8.240 nan 0.000 0.479 123 Q N 0.265 120.050 119.800 -0.025 0.000 2.119 123 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 123 Q C 2.679 178.679 176.000 0.001 0.000 0.972 123 Q CA 1.921 57.718 55.803 -0.010 0.000 0.847 123 Q CB -0.286 28.445 28.738 -0.012 0.000 0.903 123 Q HN 0.741 nan 8.270 nan 0.000 0.433 124 T N -0.836 113.721 114.554 0.006 0.000 2.833 124 T HA -0.096 4.254 4.350 0.000 0.000 0.269 124 T C 1.829 176.556 174.700 0.046 0.000 1.054 124 T CA 0.744 62.868 62.100 0.040 0.000 1.135 124 T CB -0.284 68.655 68.868 0.118 0.000 0.869 124 T HN 0.137 nan 8.240 nan 0.000 0.466 125 L N 0.190 121.436 121.223 0.038 0.000 2.093 125 L HA 0.061 4.401 4.340 0.000 0.000 0.208 125 L C 3.243 180.133 176.870 0.034 0.000 1.085 125 L CA 1.366 56.227 54.840 0.036 0.000 0.755 125 L CB -0.481 41.595 42.059 0.028 0.000 0.904 125 L HN 0.216 nan 8.230 nan 0.000 0.435 126 R N 0.167 120.682 120.500 0.024 0.000 2.081 126 R HA -0.164 4.176 4.340 0.000 0.000 0.235 126 R C 2.371 178.686 176.300 0.024 0.000 1.131 126 R CA 1.365 57.476 56.100 0.019 0.000 0.960 126 R CB -0.244 30.062 30.300 0.010 0.000 0.856 126 R HN 0.335 nan 8.270 nan 0.000 0.436 127 A N 0.750 123.587 122.820 0.029 0.000 1.908 127 A HA -0.165 4.155 4.320 0.000 0.000 0.218 127 A C 2.339 179.962 177.584 0.064 0.000 1.181 127 A CA 1.855 53.916 52.037 0.040 0.000 0.627 127 A CB -0.841 18.181 19.000 0.036 0.000 0.818 127 A HN 0.539 nan 8.150 nan 0.000 0.445 128 A N -0.334 122.529 122.820 0.071 0.000 1.972 128 A HA 0.189 4.509 4.320 0.000 0.000 0.219 128 A C 2.453 180.119 177.584 0.136 0.000 1.169 128 A CA 1.908 54.008 52.037 0.106 0.000 0.635 128 A CB -0.898 18.149 19.000 0.080 0.000 0.810 128 A HN 1.084 nan 8.150 nan 0.000 0.446 129 A N -0.196 122.667 122.820 0.071 0.000 1.933 129 A HA 0.179 4.499 4.320 0.000 0.000 0.218 129 A C 2.230 179.779 177.584 -0.058 0.000 1.175 129 A CA 1.811 53.864 52.037 0.027 0.000 0.628 129 A CB -0.725 18.286 19.000 0.018 0.000 0.814 129 A HN 1.113 nan 8.150 nan 0.000 0.444 130 A N -1.834 120.972 122.820 -0.022 0.000 2.278 130 A HA 0.267 4.587 4.320 0.000 0.000 0.212 130 A C 0.572 178.156 177.584 -0.001 0.000 1.213 130 A CA 0.469 52.476 52.037 -0.050 0.000 0.840 130 A CB -0.975 18.022 19.000 -0.005 0.000 0.866 130 A HN 0.734 nan 8.150 nan 0.000 0.489 131 H N -0.650 118.435 119.070 0.027 0.000 2.655 131 H HA -0.174 4.382 4.556 0.000 0.000 0.313 131 H C -0.246 175.103 175.328 0.035 0.000 1.141 131 H CA 0.305 56.369 56.048 0.027 0.000 1.138 131 H CB -1.475 28.300 29.762 0.021 0.000 1.446 131 H HN 0.729 nan 8.280 nan 0.000 0.415 132 Q N 1.120 121.007 119.800 0.145 0.000 2.288 132 Q HA 0.065 4.405 4.340 0.000 0.000 0.254 132 Q C -1.265 174.807 176.000 0.120 0.000 0.932 132 Q CA -1.666 54.204 55.803 0.113 0.000 0.902 132 Q CB 1.097 29.884 28.738 0.082 0.000 1.203 132 Q HN 0.254 nan 8.270 nan 0.000 0.415 133 P HA -0.043 nan 4.420 nan 0.000 0.221 133 P C 0.167 177.576 177.300 0.181 0.000 1.150 133 P CA 0.827 64.037 63.100 0.183 0.000 0.800 133 P CB 0.507 32.349 31.700 0.236 0.000 0.787 134 G N -0.294 108.596 108.800 0.150 0.000 2.430 134 G HA2 0.498 4.458 3.960 0.000 0.000 0.300 134 G HA3 0.498 4.458 3.960 0.000 0.000 0.300 134 G C -1.886 172.996 174.900 -0.031 0.000 1.330 134 G CA -0.646 44.381 45.100 -0.121 0.000 0.813 134 G HN 0.211 nan 8.290 nan 0.000 0.487 135 I N -1.925 118.569 120.570 -0.128 0.000 2.646 135 I HA 0.825 4.995 4.170 0.000 0.000 0.299 135 I C -0.881 175.272 176.117 0.060 0.000 1.036 135 I CA -1.403 59.893 61.300 -0.007 0.000 1.074 135 I CB 2.142 40.130 38.000 -0.019 0.000 1.258 135 I HN 0.391 nan 8.210 nan 0.000 0.430 136 I N 4.643 125.245 120.570 0.053 0.000 2.321 136 I HA 0.544 4.714 4.170 0.000 0.000 0.291 136 I C 0.101 176.215 176.117 -0.005 0.000 0.998 136 I CA -0.119 61.210 61.300 0.047 0.000 1.227 136 I CB 1.519 39.430 38.000 -0.149 0.000 1.368 136 I HN 0.718 nan 8.210 nan 0.000 0.466 137 S N 3.126 118.910 115.700 0.140 0.000 2.537 137 S HA 0.271 4.741 4.470 0.000 0.000 0.270 137 S C -0.186 174.595 174.600 0.301 0.000 1.142 137 S CA -0.752 57.542 58.200 0.156 0.000 0.870 137 S CB 1.407 64.663 63.200 0.093 0.000 1.112 137 S HN 0.741 nan 8.310 nan 0.000 0.466 138 D N 2.490 123.084 120.400 0.324 0.000 2.340 138 D HA 0.085 4.725 4.640 0.000 0.000 0.220 138 D C 0.524 176.864 176.300 0.066 0.000 1.039 138 D CA -0.036 54.085 54.000 0.203 0.000 0.866 138 D CB -0.187 40.695 40.800 0.136 0.000 0.913 138 D HN 0.410 nan 8.370 nan 0.000 0.523 139 I N 1.152 121.727 120.570 0.009 0.000 2.581 139 I HA 0.336 4.506 4.170 0.000 0.000 0.285 139 I C 1.796 177.939 176.117 0.043 0.000 1.129 139 I CA 0.962 62.219 61.300 -0.071 0.000 1.397 139 I CB 0.114 37.895 38.000 -0.364 0.000 1.399 139 I HN 0.407 nan 8.210 nan 0.000 0.537 140 G N 6.707 115.524 108.800 0.029 0.000 2.278 140 G HA2 -0.186 3.775 3.960 0.000 0.000 0.210 140 G HA3 -0.186 3.775 3.960 0.000 0.000 0.210 140 G C 0.451 175.329 174.900 -0.037 0.000 1.000 140 G CA -0.662 44.444 45.100 0.011 0.000 0.635 140 G HN 0.434 nan 8.290 nan 0.000 0.495 141 I N 2.396 122.947 120.570 -0.031 0.000 2.906 141 I HA 0.245 4.415 4.170 0.000 0.000 0.301 141 I C 1.856 177.936 176.117 -0.060 0.000 1.221 141 I CA 2.470 63.736 61.300 -0.056 0.000 1.435 141 I CB -0.401 37.563 38.000 -0.061 0.000 1.345 141 I HN 1.461 nan 8.210 nan 0.000 0.558 142 G N 4.307 113.067 108.800 -0.066 0.000 2.153 142 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 142 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 142 G C 0.277 175.155 174.900 -0.037 0.000 0.994 142 G CA 0.557 45.619 45.100 -0.064 0.000 0.698 142 G HN 0.989 nan 8.290 nan 0.000 0.521 143 T N -3.390 111.150 114.554 -0.023 0.000 2.831 143 T HA 0.638 4.988 4.350 0.000 0.000 0.287 143 T C 1.224 175.928 174.700 0.008 0.000 1.070 143 T CA -0.020 62.103 62.100 0.037 0.000 1.010 143 T CB 1.032 69.941 68.868 0.068 0.000 1.264 143 T HN 1.161 nan 8.240 nan 0.000 0.532 144 F N 1.068 120.994 119.950 -0.041 0.000 2.307 144 F HA -0.022 4.505 4.527 0.000 0.000 0.301 144 F C 1.878 177.654 175.800 -0.039 0.000 1.076 144 F CA 1.171 59.139 58.000 -0.054 0.000 1.383 144 F CB -1.098 37.831 39.000 -0.117 0.000 1.055 144 F HN 0.348 nan 8.300 nan 0.000 0.526 145 V N -1.795 117.613 119.914 -0.844 0.000 2.871 145 V HA -0.076 4.044 4.120 0.000 0.000 0.256 145 V C 0.902 176.823 176.094 -0.288 0.000 1.082 145 V CA 0.890 62.825 62.300 -0.609 0.000 1.105 145 V CB -0.938 30.565 31.823 -0.532 0.000 0.713 145 V HN 0.314 nan 8.190 nan 0.000 0.473 146 D N 2.493 122.767 120.400 -0.209 0.000 2.493 146 D HA 0.078 4.718 4.640 0.000 0.000 0.240 146 D C -1.224 175.019 176.300 -0.094 0.000 1.142 146 D CA -1.511 52.403 54.000 -0.142 0.000 0.872 146 D CB 1.835 42.579 40.800 -0.094 0.000 1.173 146 D HN 0.237 nan 8.370 nan 0.000 0.467 147 P HA -0.110 nan 4.420 nan 0.000 0.222 147 P C 0.918 178.207 177.300 -0.018 0.000 1.147 147 P CA 0.836 63.914 63.100 -0.037 0.000 0.790 147 P CB 0.270 31.949 31.700 -0.036 0.000 0.780 148 R N -0.830 119.652 120.500 -0.029 0.000 2.280 148 R HA -0.002 4.338 4.340 0.000 0.000 0.207 148 R C 2.171 178.466 176.300 -0.007 0.000 1.043 148 R CA 0.898 56.986 56.100 -0.020 0.000 1.006 148 R CB -0.137 30.144 30.300 -0.031 0.000 0.885 148 R HN 0.390 nan 8.270 nan 0.000 0.467 149 Q N -0.690 119.110 119.800 0.000 0.000 2.429 149 Q HA 0.069 4.409 4.340 0.000 0.000 0.230 149 Q C 1.148 177.180 176.000 0.054 0.000 0.970 149 Q CA 0.165 55.987 55.803 0.031 0.000 0.778 149 Q CB 0.348 29.117 28.738 0.052 0.000 2.016 149 Q HN -0.048 nan 8.270 nan 0.000 0.543 150 Q N -0.827 119.028 119.800 0.090 0.000 2.280 150 Q HA 0.248 4.588 4.340 0.000 0.000 0.228 150 Q C 0.217 176.278 176.000 0.101 0.000 0.857 150 Q CA 0.609 56.484 55.803 0.120 0.000 0.939 150 Q CB 1.350 30.222 28.738 0.222 0.000 1.114 150 Q HN 0.704 nan 8.270 nan 0.000 0.514 151 G N 0.263 109.087 108.800 0.041 0.000 2.203 151 G HA2 -0.205 3.755 3.960 0.000 0.000 0.263 151 G HA3 -0.205 3.755 3.960 0.000 0.000 0.263 151 G C 0.839 175.805 174.900 0.111 0.000 1.012 151 G CA 0.474 45.592 45.100 0.031 0.000 0.749 151 G HN 0.912 nan 8.290 nan 0.000 0.512 152 G N -1.567 107.282 108.800 0.082 0.000 2.162 152 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 152 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 152 G C 0.347 175.442 174.900 0.324 0.000 0.976 152 G CA 1.103 46.324 45.100 0.201 0.000 0.655 152 G HN 1.110 nan 8.290 nan 0.000 0.533 153 K N -0.186 120.324 120.400 0.183 0.000 2.249 153 K HA 0.618 4.938 4.320 0.000 0.000 0.280 153 K C 1.199 177.749 176.600 -0.083 0.000 1.033 153 K CA -0.489 55.747 56.287 -0.084 0.000 0.946 153 K CB 1.206 33.649 32.500 -0.095 0.000 1.005 153 K HN 0.146 nan 8.250 nan 0.000 0.469 154 L N 1.661 122.728 121.223 -0.259 0.000 2.590 154 L HA 0.066 4.406 4.340 0.000 0.000 0.227 154 L C 0.114 176.822 176.870 -0.270 0.000 1.099 154 L CA -0.080 54.578 54.840 -0.302 0.000 0.872 154 L CB -0.254 41.472 42.059 -0.555 0.000 1.088 154 L HN 0.759 nan 8.230 nan 0.000 0.479 155 N N -2.952 115.605 118.700 -0.238 0.000 2.934 155 N HA 0.030 4.770 4.740 0.000 0.000 0.253 155 N C 0.308 175.737 175.510 -0.134 0.000 1.466 155 N CA -0.725 52.217 53.050 -0.181 0.000 0.858 155 N CB 0.518 38.891 38.487 -0.189 0.000 1.459 155 N HN -0.218 nan 8.380 nan 0.000 0.532 156 E N -0.289 119.853 120.200 -0.097 0.000 2.150 156 E HA -0.090 4.260 4.350 0.000 0.000 0.193 156 E C 1.041 177.606 176.600 -0.059 0.000 0.985 156 E CA 0.833 57.194 56.400 -0.065 0.000 0.814 156 E CB 0.126 29.797 29.700 -0.048 0.000 0.752 156 E HN 0.400 nan 8.360 nan 0.000 0.466 157 V N 1.041 120.913 119.914 -0.070 0.000 2.809 157 V HA -0.072 4.048 4.120 0.000 0.000 0.256 157 V C 0.591 176.653 176.094 -0.053 0.000 1.080 157 V CA 1.310 63.582 62.300 -0.047 0.000 1.102 157 V CB -0.192 31.608 31.823 -0.038 0.000 0.705 157 V HN 0.111 nan 8.190 nan 0.000 0.475 158 T N 2.054 116.534 114.554 -0.122 0.000 2.738 158 T HA 0.161 4.511 4.350 0.000 0.000 0.293 158 T C 0.780 175.435 174.700 -0.075 0.000 0.913 158 T CA -0.142 61.847 62.100 -0.186 0.000 1.103 158 T CB 0.744 69.341 68.868 -0.451 0.000 0.880 158 T HN 0.291 nan 8.240 nan 0.000 0.526 159 K N 2.078 122.501 120.400 0.038 0.000 2.325 159 K HA 0.141 4.461 4.320 0.000 0.000 0.203 159 K C 0.927 177.623 176.600 0.159 0.000 1.128 159 K CA 0.126 56.463 56.287 0.083 0.000 0.931 159 K CB 0.028 32.574 32.500 0.075 0.000 1.125 159 K HN 0.635 nan 8.250 nan 0.000 0.487 160 E N 2.824 123.171 120.200 0.245 0.000 2.452 160 E HA -0.063 4.287 4.350 0.000 0.000 0.261 160 E C -0.832 175.948 176.600 0.299 0.000 0.987 160 E CA 0.043 56.599 56.400 0.259 0.000 0.926 160 E CB 0.462 30.331 29.700 0.282 0.000 0.934 160 E HN -0.010 nan 8.360 nan 0.000 0.452 161 D N 5.261 125.779 120.400 0.197 0.000 2.325 161 D HA 0.066 4.706 4.640 0.000 0.000 0.251 161 D C 0.706 177.097 176.300 0.152 0.000 1.196 161 D CA 0.146 54.251 54.000 0.175 0.000 0.866 161 D CB 1.061 41.929 40.800 0.113 0.000 1.101 161 D HN 0.490 nan 8.370 nan 0.000 0.476 162 L N 2.091 123.401 121.223 0.145 0.000 2.463 162 L HA 0.252 4.592 4.340 0.000 0.000 0.219 162 L C 0.753 177.666 176.870 0.071 0.000 1.088 162 L CA 0.410 55.310 54.840 0.100 0.000 0.849 162 L CB 0.237 42.303 42.059 0.011 0.000 1.012 162 L HN 0.211 nan 8.230 nan 0.000 0.468 163 I N 0.274 120.851 120.570 0.011 0.000 2.433 163 I HA 0.292 4.462 4.170 0.000 0.000 0.292 163 I C -0.303 175.774 176.117 -0.066 0.000 1.001 163 I CA -0.427 60.773 61.300 -0.167 0.000 1.119 163 I CB 2.056 39.836 38.000 -0.365 0.000 1.289 163 I HN -0.096 nan 8.210 nan 0.000 0.438 164 K N 5.987 126.369 120.400 -0.030 0.000 2.427 164 K HA 0.506 4.826 4.320 0.000 0.000 0.252 164 K C -1.563 175.049 176.600 0.020 0.000 0.931 164 K CA -0.808 55.501 56.287 0.037 0.000 0.793 164 K CB 2.165 34.742 32.500 0.129 0.000 1.211 164 K HN 0.466 nan 8.250 nan 0.000 0.426 165 L N 5.451 126.672 121.223 -0.005 0.000 2.367 165 L HA 0.376 4.716 4.340 0.000 0.000 0.275 165 L C -0.832 176.049 176.870 0.019 0.000 1.129 165 L CA 0.172 55.010 54.840 -0.003 0.000 0.839 165 L CB 1.138 43.181 42.059 -0.027 0.000 1.133 165 L HN 0.483 nan 8.230 nan 0.000 0.453 166 V N 1.635 121.588 119.914 0.065 0.000 3.160 166 V HA 0.716 4.836 4.120 0.000 0.000 0.310 166 V C -0.917 175.210 176.094 0.055 0.000 1.181 166 V CA -0.867 61.464 62.300 0.052 0.000 1.047 166 V CB 1.824 33.746 31.823 0.165 0.000 1.068 166 V HN 0.861 nan 8.190 nan 0.000 0.441 167 E N 0.526 120.654 120.200 -0.120 0.000 2.256 167 E HA 0.689 5.040 4.350 0.000 0.000 0.268 167 E C -2.280 174.107 176.600 -0.354 0.000 0.877 167 E CA -0.559 55.779 56.400 -0.102 0.000 0.757 167 E CB 2.075 31.698 29.700 -0.127 0.000 1.183 167 E HN 0.657 nan 8.360 nan 0.000 0.418 168 F N 2.060 122.157 119.950 0.245 0.000 2.581 168 F HA 0.229 4.756 4.527 0.000 0.000 0.311 168 F C -0.239 175.690 175.800 0.214 0.000 1.113 168 F CA -0.830 57.296 58.000 0.211 0.000 0.935 168 F CB 1.826 40.937 39.000 0.186 0.000 1.232 168 F HN 0.467 nan 8.300 nan 0.000 0.445 169 D N 2.765 123.334 120.400 0.283 0.000 2.701 169 D HA -0.271 4.369 4.640 0.000 0.000 0.235 169 D C -0.054 176.312 176.300 0.110 0.000 1.155 169 D CA 0.987 55.093 54.000 0.177 0.000 0.649 169 D CB -0.933 39.983 40.800 0.193 0.000 1.050 169 D HN 0.824 nan 8.370 nan 0.000 0.425 170 N N -1.598 117.140 118.700 0.063 0.000 2.753 170 N HA -0.186 4.554 4.740 0.000 0.000 0.251 170 N C -0.265 175.234 175.510 -0.019 0.000 1.097 170 N CA 1.220 54.276 53.050 0.011 0.000 0.786 170 N CB -0.408 38.083 38.487 0.006 0.000 1.137 170 N HN 0.525 nan 8.380 nan 0.000 0.566 171 K N 1.226 121.616 120.400 -0.016 0.000 2.208 171 K HA 0.355 4.676 4.320 0.000 0.000 0.247 171 K C 0.251 176.676 176.600 -0.293 0.000 0.953 171 K CA -0.460 55.716 56.287 -0.185 0.000 0.837 171 K CB 1.726 34.058 32.500 -0.279 0.000 1.131 171 K HN 0.089 nan 8.250 nan 0.000 0.431 172 E N 1.677 121.656 120.200 -0.367 0.000 2.289 172 E HA 0.203 4.553 4.350 0.000 0.000 0.278 172 E C -0.946 175.355 176.600 -0.499 0.000 1.032 172 E CA -0.035 56.190 56.400 -0.292 0.000 0.854 172 E CB 0.613 30.202 29.700 -0.185 0.000 1.046 172 E HN 0.289 nan 8.360 nan 0.000 0.409 173 Y N 0.947 121.290 120.300 0.071 0.000 2.605 173 Y HA 0.398 4.948 4.550 0.000 0.000 0.343 173 Y C -0.172 175.755 175.900 0.046 0.000 1.036 173 Y CA -0.933 57.217 58.100 0.084 0.000 1.065 173 Y CB 1.201 39.764 38.460 0.170 0.000 1.288 173 Y HN 0.286 nan 8.280 nan 0.000 0.481 174 L N 1.807 123.145 121.223 0.192 0.000 2.309 174 L HA 0.358 4.698 4.340 0.000 0.000 0.282 174 L C -1.242 175.657 176.870 0.048 0.000 1.036 174 L CA -0.974 53.853 54.840 -0.021 0.000 0.806 174 L CB 1.232 43.107 42.059 -0.307 0.000 1.220 174 L HN 0.607 nan 8.230 nan 0.000 0.429 175 Y N 3.026 123.255 120.300 -0.117 0.000 2.385 175 Y HA 0.370 4.920 4.550 0.000 0.000 0.341 175 Y C -1.124 174.680 175.900 -0.160 0.000 0.965 175 Y CA -0.627 57.451 58.100 -0.037 0.000 1.180 175 Y CB 0.472 38.952 38.460 0.033 0.000 1.139 175 Y HN 0.299 nan 8.280 nan 0.000 0.502 176 Y N 5.580 125.531 120.300 -0.581 0.000 2.335 176 Y HA 0.285 4.835 4.550 0.000 0.000 0.339 176 Y C 0.348 175.842 175.900 -0.678 0.000 0.987 176 Y CA -0.790 56.954 58.100 -0.594 0.000 1.140 176 Y CB 1.045 39.139 38.460 -0.611 0.000 1.173 176 Y HN 0.491 nan 8.280 nan 0.000 0.486 177 K N 2.582 122.836 120.400 -0.243 0.000 2.401 177 K HA 0.492 4.813 4.320 0.000 0.000 0.278 177 K C -0.453 176.198 176.600 0.085 0.000 1.018 177 K CA -0.261 55.958 56.287 -0.114 0.000 0.981 177 K CB 0.411 32.959 32.500 0.082 0.000 0.933 177 K HN 0.797 nan 8.250 nan 0.000 0.477 178 A N 5.583 128.425 122.820 0.036 0.000 2.289 178 A HA 0.429 4.749 4.320 0.000 0.000 0.298 178 A C -0.505 177.113 177.584 0.057 0.000 1.208 178 A CA -0.690 51.392 52.037 0.075 0.000 0.845 178 A CB 0.112 19.145 19.000 0.055 0.000 1.125 178 A HN 0.756 nan 8.150 nan 0.000 0.517 179 I N 2.381 122.978 120.570 0.045 0.000 2.389 179 I HA 0.471 4.641 4.170 0.000 0.000 0.288 179 I C 0.591 176.706 176.117 -0.002 0.000 0.999 179 I CA -0.202 61.097 61.300 -0.002 0.000 1.129 179 I CB 1.922 39.906 38.000 -0.026 0.000 1.288 179 I HN 0.693 nan 8.210 nan 0.000 0.444 180 A N 8.275 131.087 122.820 -0.012 0.000 2.331 180 A HA 0.780 5.100 4.320 0.000 0.000 0.283 180 A C -2.518 175.049 177.584 -0.028 0.000 1.142 180 A CA -1.312 50.726 52.037 0.002 0.000 0.812 180 A CB 0.007 19.021 19.000 0.024 0.000 1.074 180 A HN 0.389 nan 8.150 nan 0.000 0.497 181 P HA 0.369 nan 4.420 nan 0.000 0.278 181 P C -0.414 176.871 177.300 -0.025 0.000 1.258 181 P CA -0.384 62.696 63.100 -0.032 0.000 0.811 181 P CB 0.991 32.678 31.700 -0.023 0.000 1.063 182 D N -0.361 120.017 120.400 -0.037 0.000 2.388 182 D HA 0.157 4.797 4.640 0.000 0.000 0.208 182 D C 0.389 176.684 176.300 -0.008 0.000 1.035 182 D CA 0.944 54.931 54.000 -0.022 0.000 0.875 182 D CB 0.645 41.427 40.800 -0.029 0.000 0.984 182 D HN 0.207 nan 8.370 nan 0.000 0.508 183 I N 0.851 121.404 120.570 -0.029 0.000 2.619 183 I HA 0.478 4.648 4.170 0.000 0.000 0.292 183 I C -0.805 175.279 176.117 -0.054 0.000 1.100 183 I CA -0.977 60.309 61.300 -0.024 0.000 1.043 183 I CB 2.069 40.038 38.000 -0.051 0.000 1.239 183 I HN -0.260 nan 8.210 nan 0.000 0.420 184 A N 5.804 128.640 122.820 0.026 0.000 2.343 184 A HA 0.800 5.120 4.320 0.000 0.000 0.316 184 A C -1.310 176.428 177.584 0.257 0.000 1.104 184 A CA -0.378 51.694 52.037 0.058 0.000 0.768 184 A CB 0.889 19.937 19.000 0.080 0.000 1.213 184 A HN 0.397 nan 8.150 nan 0.000 0.456 185 F N 3.517 123.485 119.950 0.030 0.000 2.303 185 F HA 0.433 4.960 4.527 0.000 0.000 0.368 185 F C 0.514 176.333 175.800 0.032 0.000 1.105 185 F CA -1.288 56.729 58.000 0.028 0.000 1.153 185 F CB 0.141 39.160 39.000 0.031 0.000 1.362 185 F HN 0.578 nan 8.300 nan 0.000 0.511 186 I N 0.559 121.252 120.570 0.204 0.000 3.436 186 I HA 0.840 5.010 4.170 0.000 0.000 0.296 186 I C -0.635 175.523 176.117 0.069 0.000 1.143 186 I CA -1.227 60.154 61.300 0.134 0.000 1.009 186 I CB 2.586 40.659 38.000 0.122 0.000 1.301 186 I HN 0.422 nan 8.210 nan 0.000 0.503 187 R N 1.101 121.627 120.500 0.044 0.000 2.664 187 R HA 0.788 5.128 4.340 0.000 0.000 0.266 187 R C -2.123 174.025 176.300 -0.254 0.000 1.046 187 R CA -0.287 55.776 56.100 -0.061 0.000 0.885 187 R CB 2.094 32.379 30.300 -0.025 0.000 1.254 187 R HN 1.124 nan 8.270 nan 0.000 0.465 188 A N 0.879 123.433 122.820 -0.444 0.000 2.567 188 A HA 0.503 4.824 4.320 0.000 0.000 0.289 188 A C 0.071 177.359 177.584 -0.494 0.000 1.177 188 A CA -0.425 51.040 52.037 -0.954 0.000 0.694 188 A CB 1.373 19.796 19.000 -0.961 0.000 1.292 188 A HN 0.673 nan 8.150 nan 0.000 0.425 189 T N 0.462 114.753 114.554 -0.439 0.000 2.770 189 T HA 0.186 4.536 4.350 0.000 0.000 0.258 189 T C 0.462 175.077 174.700 -0.142 0.000 1.039 189 T CA 2.025 64.008 62.100 -0.195 0.000 1.143 189 T CB -0.139 68.668 68.868 -0.103 0.000 0.866 189 T HN 0.753 nan 8.240 nan 0.000 0.428 190 T N 1.186 115.657 114.554 -0.139 0.000 2.933 190 T HA 0.577 4.927 4.350 0.000 0.000 0.305 190 T C -0.696 173.967 174.700 -0.063 0.000 1.092 190 T CA -0.947 61.110 62.100 -0.073 0.000 1.008 190 T CB 1.663 70.513 68.868 -0.031 0.000 1.102 190 T HN 0.572 nan 8.240 nan 0.000 0.469 191 C N 1.432 120.710 119.300 -0.036 0.000 3.080 191 C HA 0.960 5.420 4.460 0.000 0.000 0.307 191 C C -0.273 174.731 174.990 0.023 0.000 1.311 191 C CA -1.089 57.928 59.018 -0.001 0.000 1.533 191 C CB 1.268 28.996 27.740 -0.021 0.000 1.970 191 C HN 0.941 nan 8.230 nan 0.000 0.467 192 D N 0.731 121.170 120.400 0.065 0.000 2.478 192 D HA 0.296 4.936 4.640 0.000 0.000 0.269 192 D C 1.260 177.596 176.300 0.060 0.000 1.232 192 D CA 0.163 54.197 54.000 0.058 0.000 1.059 192 D CB 0.524 41.358 40.800 0.057 0.000 1.104 192 D HN 0.826 nan 8.370 nan 0.000 0.566 193 S N -1.387 114.342 115.700 0.049 0.000 2.474 193 S HA -0.141 4.329 4.470 0.000 0.000 0.235 193 S C 0.914 175.550 174.600 0.060 0.000 0.997 193 S CA 0.622 58.846 58.200 0.040 0.000 0.949 193 S CB -0.591 62.625 63.200 0.027 0.000 0.766 193 S HN 0.601 nan 8.310 nan 0.000 0.517 194 E N 0.555 120.824 120.200 0.115 0.000 2.465 194 E HA 0.345 4.695 4.350 0.000 0.000 0.195 194 E C 1.070 177.725 176.600 0.091 0.000 1.028 194 E CA 0.122 56.610 56.400 0.147 0.000 0.899 194 E CB 0.204 30.057 29.700 0.256 0.000 1.032 194 E HN 0.658 nan 8.360 nan 0.000 0.468 195 G N 1.119 109.948 108.800 0.049 0.000 2.175 195 G HA2 -0.304 3.657 3.960 0.000 0.000 0.244 195 G HA3 -0.304 3.657 3.960 0.000 0.000 0.244 195 G C -0.148 174.678 174.900 -0.123 0.000 0.982 195 G CA -0.356 44.704 45.100 -0.067 0.000 0.641 195 G HN 0.305 nan 8.290 nan 0.000 0.527 196 Y N 1.507 121.768 120.300 -0.064 0.000 2.569 196 Y HA 0.442 4.992 4.550 0.000 0.000 0.332 196 Y C 0.887 176.765 175.900 -0.037 0.000 1.120 196 Y CA 0.656 58.717 58.100 -0.065 0.000 1.416 196 Y CB 0.948 39.377 38.460 -0.051 0.000 1.210 196 Y HN 0.513 nan 8.280 nan 0.000 0.528 197 A N 2.926 125.794 122.820 0.080 0.000 2.355 197 A HA 0.763 5.083 4.320 0.000 0.000 0.317 197 A C -0.226 177.446 177.584 0.147 0.000 1.094 197 A CA -0.602 51.467 52.037 0.054 0.000 0.764 197 A CB 0.770 19.766 19.000 -0.007 0.000 1.230 197 A HN 0.660 nan 8.150 nan 0.000 0.448 198 T N -1.824 112.787 114.554 0.095 0.000 2.942 198 T HA 0.713 5.063 4.350 0.000 0.000 0.289 198 T C -0.494 174.293 174.700 0.144 0.000 1.044 198 T CA -0.379 61.845 62.100 0.206 0.000 1.023 198 T CB 1.017 69.960 68.868 0.124 0.000 1.123 198 T HN 0.357 nan 8.240 nan 0.000 0.512 199 F N 0.774 120.762 119.950 0.064 0.000 2.835 199 F HA 0.226 4.753 4.527 0.000 0.000 0.342 199 F C 2.078 177.939 175.800 0.103 0.000 1.202 199 F CA -0.817 57.250 58.000 0.112 0.000 1.240 199 F CB 0.719 39.863 39.000 0.240 0.000 1.005 199 F HN 0.746 nan 8.300 nan 0.000 0.507 200 E N -0.194 120.111 120.200 0.176 0.000 2.153 200 E HA -0.195 4.155 4.350 0.000 0.000 0.194 200 E C 0.395 177.035 176.600 0.068 0.000 0.988 200 E CA 1.653 58.117 56.400 0.107 0.000 0.811 200 E CB -0.076 29.656 29.700 0.053 0.000 0.746 200 E HN 0.330 nan 8.360 nan 0.000 0.466 201 D N 0.703 121.135 120.400 0.053 0.000 2.369 201 D HA 0.065 4.705 4.640 0.000 0.000 0.211 201 D C -0.076 176.248 176.300 0.041 0.000 1.077 201 D CA 0.045 54.066 54.000 0.034 0.000 0.842 201 D CB 0.262 41.071 40.800 0.015 0.000 0.947 201 D HN 0.097 nan 8.370 nan 0.000 0.509 202 E N 0.635 120.882 120.200 0.078 0.000 2.398 202 E HA 0.033 4.383 4.350 0.000 0.000 0.263 202 E C 1.573 178.205 176.600 0.052 0.000 1.046 202 E CA -0.195 56.261 56.400 0.094 0.000 0.908 202 E CB 1.624 31.463 29.700 0.232 0.000 0.963 202 E HN -0.169 nan 8.360 nan 0.000 0.431 203 V N 1.929 121.858 119.914 0.025 0.000 2.490 203 V HA -0.173 3.947 4.120 0.000 0.000 0.250 203 V C 1.139 177.185 176.094 -0.080 0.000 1.061 203 V CA 2.076 64.366 62.300 -0.018 0.000 1.064 203 V CB -0.832 30.980 31.823 -0.017 0.000 0.670 203 V HN 0.708 nan 8.190 nan 0.000 0.461 204 M N -4.311 115.243 119.600 -0.075 0.000 3.782 204 M HA 0.345 4.825 4.480 0.000 0.000 0.341 204 M C -0.335 175.907 176.300 -0.096 0.000 1.544 204 M CA -0.572 54.583 55.300 -0.241 0.000 0.892 204 M CB 1.063 33.561 32.600 -0.169 0.000 2.101 204 M HN -0.210 nan 8.290 nan 0.000 0.498 205 Y N 0.062 120.333 120.300 -0.048 0.000 2.558 205 Y HA 0.534 5.084 4.550 0.000 0.000 0.273 205 Y C 1.369 177.209 175.900 -0.100 0.000 1.100 205 Y CA -0.098 57.886 58.100 -0.195 0.000 1.276 205 Y CB -0.214 38.056 38.460 -0.317 0.000 1.196 205 Y HN 0.649 nan 8.280 nan 0.000 0.527 206 L N -0.063 121.224 121.223 0.107 0.000 6.780 206 L HA -0.373 3.967 4.340 0.000 0.000 0.053 206 L C 0.190 177.101 176.870 0.068 0.000 1.778 206 L CA 1.676 56.569 54.840 0.089 0.000 1.657 206 L CB -0.835 41.285 42.059 0.101 0.000 2.738 206 L HN 0.319 nan 8.230 nan 0.000 1.065 207 D N -0.366 120.072 120.400 0.065 0.000 2.772 207 D HA 0.439 5.079 4.640 0.000 0.000 0.272 207 D C 0.919 177.238 176.300 0.032 0.000 1.314 207 D CA 0.336 54.357 54.000 0.036 0.000 0.835 207 D CB 0.594 41.420 40.800 0.045 0.000 1.080 207 D HN 0.639 nan 8.370 nan 0.000 0.482 208 A N 0.601 123.447 122.820 0.043 0.000 1.903 208 A HA -0.225 4.095 4.320 0.000 0.000 0.219 208 A C 1.945 179.550 177.584 0.035 0.000 1.191 208 A CA 1.591 53.680 52.037 0.087 0.000 0.638 208 A CB -0.635 18.489 19.000 0.206 0.000 0.823 208 A HN 0.383 nan 8.150 nan 0.000 0.451 209 L N -0.255 120.944 121.223 -0.041 0.000 2.027 209 L HA -0.092 4.248 4.340 0.000 0.000 0.206 209 L C 2.429 179.283 176.870 -0.027 0.000 1.074 209 L CA 1.992 56.797 54.840 -0.057 0.000 0.745 209 L CB -0.655 41.336 42.059 -0.113 0.000 0.898 209 L HN 0.156 nan 8.230 nan 0.000 0.433 210 V N 0.222 120.125 119.914 -0.018 0.000 2.252 210 V HA -0.364 3.756 4.120 0.000 0.000 0.249 210 V C 2.544 178.650 176.094 0.020 0.000 1.056 210 V CA 2.443 64.744 62.300 0.001 0.000 1.022 210 V CB -0.543 31.283 31.823 0.005 0.000 0.641 210 V HN 0.465 nan 8.190 nan 0.000 0.445 211 I N 0.290 120.877 120.570 0.028 0.000 2.163 211 I HA -0.273 3.897 4.170 0.000 0.000 0.243 211 I C 2.693 178.836 176.117 0.044 0.000 1.085 211 I CA 1.617 62.941 61.300 0.039 0.000 1.347 211 I CB -0.740 37.289 38.000 0.049 0.000 1.044 211 I HN 0.313 nan 8.210 nan 0.000 0.408 212 A N 0.317 123.159 122.820 0.036 0.000 1.908 212 A HA -0.268 4.052 4.320 0.000 0.000 0.218 212 A C 2.282 179.896 177.584 0.050 0.000 1.181 212 A CA 1.735 53.791 52.037 0.031 0.000 0.627 212 A CB -0.663 18.329 19.000 -0.013 0.000 0.818 212 A HN 0.496 nan 8.150 nan 0.000 0.445 213 Q N -0.806 119.014 119.800 0.034 0.000 2.079 213 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 213 Q C 2.481 178.537 176.000 0.093 0.000 0.974 213 Q CA 1.256 57.096 55.803 0.062 0.000 0.840 213 Q CB -0.384 28.369 28.738 0.026 0.000 0.898 213 Q HN 0.685 nan 8.270 nan 0.000 0.430 214 A N 0.415 123.276 122.820 0.068 0.000 1.883 214 A HA -0.164 4.156 4.320 0.000 0.000 0.217 214 A C 2.332 179.967 177.584 0.084 0.000 1.186 214 A CA 1.595 53.675 52.037 0.072 0.000 0.624 214 A CB -0.786 18.245 19.000 0.053 0.000 0.822 214 A HN 0.213 nan 8.150 nan 0.000 0.444 215 V N -0.647 119.315 119.914 0.080 0.000 2.307 215 V HA -0.253 3.867 4.120 0.000 0.000 0.245 215 V C 2.455 178.605 176.094 0.093 0.000 1.045 215 V CA 2.456 64.799 62.300 0.071 0.000 1.024 215 V CB -1.089 30.770 31.823 0.062 0.000 0.651 215 V HN 0.835 nan 8.190 nan 0.000 0.449 216 H N 1.245 120.335 119.070 0.032 0.000 2.289 216 H HA -0.174 4.382 4.556 0.000 0.000 0.296 216 H C 2.067 177.426 175.328 0.051 0.000 1.091 216 H CA 2.309 58.379 56.048 0.037 0.000 1.274 216 H CB -0.101 29.684 29.762 0.038 0.000 1.364 216 H HN 0.333 nan 8.280 nan 0.000 0.490 217 N N 0.109 118.854 118.700 0.075 0.000 2.550 217 N HA -0.107 4.634 4.740 0.000 0.000 0.186 217 N C 0.810 176.431 175.510 0.184 0.000 1.110 217 N CA 0.619 53.699 53.050 0.049 0.000 0.912 217 N CB -0.223 38.259 38.487 -0.008 0.000 0.968 217 N HN 0.413 nan 8.380 nan 0.000 0.448 218 N N 0.110 118.875 118.700 0.108 0.000 2.313 218 N HA 0.089 4.829 4.740 0.000 0.000 0.207 218 N C 0.673 176.182 175.510 -0.001 0.000 1.141 218 N CA 0.339 53.429 53.050 0.067 0.000 0.830 218 N CB -0.126 38.384 38.487 0.039 0.000 1.008 218 N HN 0.181 nan 8.380 nan 0.000 0.481 219 G N -1.126 107.648 108.800 -0.043 0.000 2.168 219 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 219 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 219 G C 0.557 175.433 174.900 -0.040 0.000 0.997 219 G CA 0.361 45.421 45.100 -0.066 0.000 0.708 219 G HN 0.636 nan 8.290 nan 0.000 0.520 220 G N -0.995 107.792 108.800 -0.022 0.000 2.535 220 G HA2 0.605 4.565 3.960 0.000 0.000 0.282 220 G HA3 0.605 4.565 3.960 0.000 0.000 0.282 220 G C -0.032 174.881 174.900 0.021 0.000 1.350 220 G CA -0.732 44.372 45.100 0.005 0.000 1.039 220 G HN 0.678 nan 8.290 nan 0.000 0.509 221 I N 0.206 120.798 120.570 0.037 0.000 2.382 221 I HA 0.223 4.393 4.170 0.000 0.000 0.286 221 I C -0.530 175.623 176.117 0.060 0.000 1.002 221 I CA -0.617 60.708 61.300 0.040 0.000 1.135 221 I CB 2.098 40.119 38.000 0.035 0.000 1.288 221 I HN -0.032 nan 8.210 nan 0.000 0.448 222 V N 7.470 127.423 119.914 0.064 0.000 2.385 222 V HA 0.350 4.470 4.120 0.000 0.000 0.269 222 V C 0.302 176.429 176.094 0.055 0.000 1.043 222 V CA -0.193 62.150 62.300 0.070 0.000 0.906 222 V CB 1.075 32.935 31.823 0.063 0.000 0.995 222 V HN 0.634 nan 8.190 nan 0.000 0.467 223 M N 6.634 126.297 119.600 0.104 0.000 2.205 223 M HA 0.578 5.058 4.480 0.000 0.000 0.344 223 M C -0.595 175.738 176.300 0.056 0.000 1.085 223 M CA -0.159 55.187 55.300 0.076 0.000 1.001 223 M CB 1.745 34.421 32.600 0.128 0.000 1.626 223 M HN 0.595 nan 8.290 nan 0.000 0.442 224 M N 3.654 123.252 119.600 -0.004 0.000 2.190 224 M HA 0.330 4.811 4.480 0.000 0.000 0.312 224 M C -1.026 175.239 176.300 -0.058 0.000 0.990 224 M CA -0.434 54.852 55.300 -0.023 0.000 0.927 224 M CB 1.989 34.567 32.600 -0.036 0.000 1.571 224 M HN 0.747 nan 8.290 nan 0.000 0.427 225 Q N 4.323 124.081 119.800 -0.069 0.000 2.288 225 Q HA 0.595 4.935 4.340 0.000 0.000 0.254 225 Q C -1.309 174.635 176.000 -0.094 0.000 0.932 225 Q CA -0.562 55.193 55.803 -0.081 0.000 0.902 225 Q CB 1.183 29.872 28.738 -0.083 0.000 1.203 225 Q HN 0.698 nan 8.270 nan 0.000 0.415 226 V N 0.748 120.610 119.914 -0.086 0.000 3.102 226 V HA 0.305 4.425 4.120 0.000 0.000 0.312 226 V C 0.336 176.387 176.094 -0.071 0.000 1.135 226 V CA -0.795 61.446 62.300 -0.099 0.000 1.022 226 V CB 1.873 33.636 31.823 -0.099 0.000 1.056 226 V HN 0.920 nan 8.190 nan 0.000 0.436 227 Q N 1.163 120.921 119.800 -0.069 0.000 2.212 227 Q HA 0.124 4.464 4.340 0.000 0.000 0.199 227 Q C 0.331 176.309 176.000 -0.036 0.000 0.950 227 Q CA 1.541 57.316 55.803 -0.045 0.000 0.863 227 Q CB 0.310 29.024 28.738 -0.040 0.000 0.944 227 Q HN 0.919 nan 8.270 nan 0.000 0.465 228 K N -1.250 119.126 120.400 -0.039 0.000 2.579 228 K HA 0.456 4.776 4.320 0.000 0.000 0.284 228 K C -1.153 175.431 176.600 -0.027 0.000 0.990 228 K CA -0.698 55.573 56.287 -0.027 0.000 0.880 228 K CB 1.201 33.689 32.500 -0.019 0.000 1.488 228 K HN -0.127 nan 8.250 nan 0.000 0.425 229 M N 2.076 121.665 119.600 -0.017 0.000 2.528 229 M HA 0.456 4.936 4.480 0.000 0.000 0.321 229 M C -0.377 175.920 176.300 -0.004 0.000 1.153 229 M CA -1.152 54.141 55.300 -0.011 0.000 0.951 229 M CB 2.130 34.725 32.600 -0.009 0.000 1.705 229 M HN 0.671 nan 8.290 nan 0.000 0.451 230 V N -0.816 119.099 119.914 0.001 0.000 3.126 230 V HA 0.607 4.727 4.120 0.000 0.000 0.314 230 V C -0.388 175.709 176.094 0.004 0.000 1.138 230 V CA -1.203 61.099 62.300 0.002 0.000 1.034 230 V CB 1.796 33.621 31.823 0.003 0.000 1.075 230 V HN 0.912 nan 8.190 nan 0.000 0.442 231 K N 1.485 121.885 120.400 -0.000 0.000 2.485 231 K HA 0.068 4.388 4.320 0.000 0.000 0.277 231 K C 0.325 176.921 176.600 -0.006 0.000 0.990 231 K CA -0.036 56.249 56.287 -0.003 0.000 0.994 231 K CB 0.374 32.869 32.500 -0.008 0.000 0.906 231 K HN 0.899 nan 8.250 nan 0.000 0.488 232 K N 2.768 123.164 120.400 -0.007 0.000 2.489 232 K HA -0.067 4.253 4.320 0.000 0.000 0.278 232 K C -0.059 176.510 176.600 -0.052 0.000 1.000 232 K CA 0.954 57.230 56.287 -0.018 0.000 1.012 232 K CB 0.124 32.618 32.500 -0.011 0.000 0.903 232 K HN 0.777 nan 8.250 nan 0.000 0.485 233 A N 2.462 125.224 122.820 -0.097 0.000 2.832 233 A HA -0.172 4.148 4.320 0.000 0.000 0.280 233 A C 0.802 178.330 177.584 -0.092 0.000 1.464 233 A CA 1.731 53.687 52.037 -0.135 0.000 0.804 233 A CB -2.661 16.259 19.000 -0.134 0.000 1.020 233 A HN 1.020 nan 8.150 nan 0.000 0.563 234 T N -2.820 111.697 114.554 -0.061 0.000 3.023 234 T HA 0.575 4.925 4.350 0.000 0.000 0.253 234 T C 0.593 175.277 174.700 -0.026 0.000 1.038 234 T CA 0.362 62.437 62.100 -0.041 0.000 0.962 234 T CB -0.076 68.778 68.868 -0.023 0.000 1.018 234 T HN 0.536 nan 8.240 nan 0.000 0.521 235 L N 1.732 122.943 121.223 -0.021 0.000 2.439 235 L HA 0.387 4.727 4.340 0.000 0.000 0.261 235 L C 0.743 177.624 176.870 0.019 0.000 1.153 235 L CA -1.154 53.698 54.840 0.020 0.000 0.808 235 L CB 0.396 42.480 42.059 0.042 0.000 1.126 235 L HN 0.278 nan 8.230 nan 0.000 0.460 236 H N 3.891 122.953 119.070 -0.013 0.000 2.819 236 H HA 0.106 4.662 4.556 0.000 0.000 0.303 236 H C -1.765 173.554 175.328 -0.015 0.000 1.058 236 H CA -1.849 54.188 56.048 -0.017 0.000 1.471 236 H CB 1.551 31.305 29.762 -0.012 0.000 1.480 236 H HN 0.324 nan 8.280 nan 0.000 0.517 237 P HA -0.164 nan 4.420 nan 0.000 0.217 237 P C 0.697 178.081 177.300 0.139 0.000 1.148 237 P CA 1.404 64.527 63.100 0.037 0.000 0.828 237 P CB 0.405 32.072 31.700 -0.055 0.000 0.783 238 K N -0.767 119.831 120.400 0.329 0.000 2.459 238 K HA 0.121 4.441 4.320 0.000 0.000 0.193 238 K C 1.850 178.486 176.600 0.060 0.000 1.030 238 K CA 0.443 56.827 56.287 0.162 0.000 1.026 238 K CB 0.002 32.584 32.500 0.138 0.000 0.809 238 K HN 0.062 nan 8.250 nan 0.000 0.504 239 S N 0.473 116.232 115.700 0.098 0.000 2.503 239 S HA 0.053 4.523 4.470 0.000 0.000 0.215 239 S C 0.543 175.178 174.600 0.059 0.000 1.003 239 S CA -0.150 58.075 58.200 0.043 0.000 0.910 239 S CB 0.471 63.702 63.200 0.053 0.000 0.790 239 S HN -0.061 nan 8.310 nan 0.000 0.514 240 V N 4.229 124.190 119.914 0.079 0.000 2.446 240 V HA 0.127 4.247 4.120 0.000 0.000 0.276 240 V C 1.168 177.272 176.094 0.016 0.000 1.030 240 V CA 0.208 62.562 62.300 0.091 0.000 1.033 240 V CB 0.436 32.342 31.823 0.138 0.000 0.993 240 V HN 0.322 nan 8.190 nan 0.000 0.477 241 R N 4.321 124.823 120.500 0.004 0.000 2.237 241 R HA 0.375 4.715 4.340 0.000 0.000 0.195 241 R C 0.079 176.316 176.300 -0.104 0.000 0.956 241 R CA 0.509 56.514 56.100 -0.159 0.000 1.029 241 R CB 0.513 30.543 30.300 -0.451 0.000 0.972 241 R HN 0.545 nan 8.270 nan 0.000 0.493 242 I N 2.816 123.377 120.570 -0.015 0.000 2.468 242 I HA 0.265 4.435 4.170 0.000 0.000 0.284 242 I C -2.582 173.368 176.117 -0.278 0.000 1.038 242 I CA -2.441 58.793 61.300 -0.110 0.000 1.083 242 I CB 2.604 40.597 38.000 -0.012 0.000 1.223 242 I HN -0.308 nan 8.210 nan 0.000 0.443 243 P HA 0.083 nan 4.420 nan 0.000 0.268 243 P C 1.016 177.522 177.300 -1.323 0.000 1.205 243 P CA -0.016 62.509 63.100 -0.958 0.000 0.771 243 P CB 0.946 32.017 31.700 -1.048 0.000 0.858 244 G N 2.000 109.617 108.800 -1.971 0.000 2.443 244 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 244 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 244 G C 0.849 175.396 174.900 -0.588 0.000 1.131 244 G CA 0.451 44.900 45.100 -1.084 0.000 0.775 244 G HN 0.640 nan 8.290 nan 0.000 0.547 245 Y N -0.250 119.813 120.300 -0.395 0.000 2.680 245 Y HA 0.338 4.889 4.550 0.000 0.000 0.303 245 Y C 1.913 177.600 175.900 -0.354 0.000 1.166 245 Y CA -0.202 57.755 58.100 -0.238 0.000 1.344 245 Y CB -0.417 37.950 38.460 -0.155 0.000 1.002 245 Y HN 0.115 nan 8.280 nan 0.000 0.537 246 L N -0.094 120.833 121.223 -0.494 0.000 2.477 246 L HA 0.158 4.498 4.340 0.000 0.000 0.220 246 L C 0.052 176.817 176.870 -0.174 0.000 1.106 246 L CA -0.132 54.449 54.840 -0.431 0.000 0.851 246 L CB 0.296 42.114 42.059 -0.402 0.000 0.994 246 L HN 0.026 nan 8.230 nan 0.000 0.462 247 V N -0.080 119.732 119.914 -0.170 0.000 2.472 247 V HA 0.176 4.296 4.120 0.000 0.000 0.290 247 V C 0.122 176.190 176.094 -0.044 0.000 1.037 247 V CA -0.421 61.823 62.300 -0.092 0.000 0.908 247 V CB 1.923 33.672 31.823 -0.124 0.000 0.985 247 V HN 0.094 nan 8.190 nan 0.000 0.454 248 D N 2.840 123.227 120.400 -0.021 0.000 2.463 248 D HA 0.311 4.951 4.640 0.000 0.000 0.237 248 D C 0.225 176.482 176.300 -0.072 0.000 1.013 248 D CA 0.869 54.851 54.000 -0.030 0.000 0.910 248 D CB 1.266 42.054 40.800 -0.021 0.000 1.080 248 D HN 0.377 nan 8.370 nan 0.000 0.498 249 I N 1.527 122.054 120.570 -0.072 0.000 2.499 249 I HA 0.232 4.402 4.170 0.000 0.000 0.288 249 I C -0.813 175.270 176.117 -0.056 0.000 1.048 249 I CA -0.788 60.461 61.300 -0.085 0.000 1.062 249 I CB 3.145 41.073 38.000 -0.119 0.000 1.238 249 I HN -0.376 nan 8.210 nan 0.000 0.426 250 V N 6.746 126.629 119.914 -0.052 0.000 2.435 250 V HA 0.413 4.533 4.120 0.000 0.000 0.290 250 V C -0.132 175.934 176.094 -0.046 0.000 1.030 250 V CA -0.663 61.608 62.300 -0.048 0.000 0.881 250 V CB 2.203 34.001 31.823 -0.043 0.000 0.983 250 V HN 0.392 nan 8.190 nan 0.000 0.445 251 V N 5.601 125.482 119.914 -0.055 0.000 2.384 251 V HA 0.380 4.500 4.120 0.000 0.000 0.287 251 V C -0.116 175.947 176.094 -0.051 0.000 1.020 251 V CA -0.632 61.636 62.300 -0.054 0.000 0.850 251 V CB 1.762 33.540 31.823 -0.074 0.000 0.987 251 V HN 0.604 nan 8.190 nan 0.000 0.436 252 V N 3.769 123.659 119.914 -0.039 0.000 2.385 252 V HA 0.326 4.446 4.120 0.000 0.000 0.269 252 V C -0.121 175.953 176.094 -0.032 0.000 1.043 252 V CA -0.237 62.041 62.300 -0.036 0.000 0.906 252 V CB 1.424 33.232 31.823 -0.026 0.000 0.995 252 V HN 0.928 nan 8.190 nan 0.000 0.467 253 D N 7.492 127.871 120.400 -0.035 0.000 2.462 253 D HA 0.365 5.005 4.640 0.000 0.000 0.249 253 D C -1.246 175.041 176.300 -0.022 0.000 1.117 253 D CA -2.182 51.802 54.000 -0.027 0.000 0.900 253 D CB 1.985 42.768 40.800 -0.029 0.000 1.039 253 D HN 0.221 nan 8.370 nan 0.000 0.516 254 P HA -0.097 nan 4.420 nan 0.000 0.220 254 P C 0.019 177.314 177.300 -0.009 0.000 1.144 254 P CA 0.872 63.964 63.100 -0.013 0.000 0.800 254 P CB 0.468 32.162 31.700 -0.010 0.000 0.772 255 D N -0.898 119.498 120.400 -0.007 0.000 2.388 255 D HA 0.025 4.665 4.640 0.000 0.000 0.221 255 D C 0.835 177.138 176.300 0.004 0.000 1.133 255 D CA -0.040 53.960 54.000 -0.000 0.000 0.831 255 D CB -0.144 40.657 40.800 0.001 0.000 0.962 255 D HN 0.310 nan 8.370 nan 0.000 0.502 256 Q N 1.193 120.991 119.800 -0.003 0.000 2.263 256 Q HA 0.040 4.380 4.340 0.000 0.000 0.289 256 Q C -0.364 175.641 176.000 0.009 0.000 1.061 256 Q CA 0.438 56.241 55.803 0.000 0.000 0.927 256 Q CB 0.561 29.289 28.738 -0.018 0.000 1.154 256 Q HN -0.106 nan 8.270 nan 0.000 0.378 257 S N 2.507 118.223 115.700 0.026 0.000 2.501 257 S HA 0.169 4.639 4.470 0.000 0.000 0.301 257 S C 0.473 175.091 174.600 0.030 0.000 1.096 257 S CA -0.601 57.619 58.200 0.035 0.000 1.063 257 S CB 1.528 64.763 63.200 0.057 0.000 1.042 257 S HN 0.848 nan 8.310 nan 0.000 0.494 258 Q N 1.807 121.621 119.800 0.024 0.000 2.135 258 Q HA 0.027 4.367 4.340 0.000 0.000 0.204 258 Q C -0.153 175.846 176.000 -0.001 0.000 0.981 258 Q CA 1.212 57.023 55.803 0.014 0.000 0.856 258 Q CB -0.064 28.686 28.738 0.020 0.000 0.902 258 Q HN 0.566 nan 8.270 nan 0.000 0.425 259 L N -1.485 119.745 121.223 0.013 0.000 2.341 259 L HA 0.362 4.702 4.340 0.000 0.000 0.254 259 L C -0.726 176.199 176.870 0.090 0.000 1.040 259 L CA -1.495 53.336 54.840 -0.015 0.000 0.837 259 L CB 0.777 42.830 42.059 -0.009 0.000 1.425 259 L HN -0.072 nan 8.230 nan 0.000 0.414 260 Y N 0.693 121.005 120.300 0.021 0.000 2.757 260 Y HA 0.274 4.824 4.550 0.000 0.000 0.344 260 Y C 1.373 177.283 175.900 0.017 0.000 1.263 260 Y CA 0.732 58.843 58.100 0.019 0.000 1.493 260 Y CB 0.055 38.528 38.460 0.021 0.000 1.342 260 Y HN 0.762 nan 8.280 nan 0.000 0.627 261 G N -0.546 108.362 108.800 0.179 0.000 2.316 261 G HA2 -0.022 3.938 3.960 0.000 0.000 0.203 261 G HA3 -0.022 3.938 3.960 0.000 0.000 0.203 261 G C 1.002 175.940 174.900 0.064 0.000 0.999 261 G CA 0.295 45.453 45.100 0.097 0.000 0.649 261 G HN 1.753 nan 8.290 nan 0.000 0.489 262 G N 0.007 108.849 108.800 0.069 0.000 2.184 262 G HA2 0.178 4.138 3.960 0.000 0.000 0.264 262 G HA3 0.178 4.138 3.960 0.000 0.000 0.264 262 G C 0.981 175.904 174.900 0.038 0.000 0.975 262 G CA 1.231 46.358 45.100 0.046 0.000 0.642 262 G HN 2.327 nan 8.290 nan 0.000 0.536 263 A N 1.181 124.027 122.820 0.043 0.000 2.483 263 A HA 0.584 4.904 4.320 0.000 0.000 0.238 263 A C -0.399 177.205 177.584 0.032 0.000 1.070 263 A CA 0.043 52.102 52.037 0.036 0.000 0.770 263 A CB 0.109 19.133 19.000 0.041 0.000 1.008 263 A HN 0.384 nan 8.150 nan 0.000 0.497 264 P HA 0.086 nan 4.420 nan 0.000 0.271 264 P C 0.217 177.533 177.300 0.027 0.000 1.244 264 P CA -0.307 62.807 63.100 0.022 0.000 0.793 264 P CB 0.364 32.074 31.700 0.017 0.000 0.984 265 V N 1.850 121.776 119.914 0.021 0.000 2.617 265 V HA -0.030 4.091 4.120 0.000 0.000 0.304 265 V C 0.426 176.539 176.094 0.032 0.000 1.040 265 V CA 0.213 62.528 62.300 0.025 0.000 1.149 265 V CB -0.569 31.265 31.823 0.018 0.000 0.914 265 V HN 0.575 nan 8.190 nan 0.000 0.487 266 N N 6.649 125.378 118.700 0.049 0.000 2.501 266 N HA 0.328 5.068 4.740 0.000 0.000 0.245 266 N C 0.730 176.282 175.510 0.070 0.000 0.974 266 N CA -0.558 52.538 53.050 0.077 0.000 0.941 266 N CB 1.125 39.684 38.487 0.120 0.000 1.122 266 N HN 0.652 nan 8.380 nan 0.000 0.507 267 R N 2.696 123.203 120.500 0.012 0.000 2.276 267 R HA 0.019 4.359 4.340 0.000 0.000 0.203 267 R C 0.886 177.206 176.300 0.033 0.000 1.017 267 R CA 0.412 56.535 56.100 0.038 0.000 1.010 267 R CB -0.217 30.172 30.300 0.147 0.000 0.900 267 R HN 0.512 nan 8.270 nan 0.000 0.469 268 F N 0.870 120.916 119.950 0.161 0.000 2.113 268 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 268 F C 2.334 178.170 175.800 0.059 0.000 1.103 268 F CA 0.863 58.935 58.000 0.120 0.000 1.248 268 F CB -0.644 38.400 39.000 0.074 0.000 0.999 268 F HN -0.140 nan 8.300 nan 0.000 0.475 269 I N -0.689 120.017 120.570 0.226 0.000 2.208 269 I HA -0.313 3.857 4.170 0.000 0.000 0.245 269 I C 2.381 178.535 176.117 0.063 0.000 1.097 269 I CA 1.283 62.651 61.300 0.113 0.000 1.363 269 I CB -0.613 37.439 38.000 0.086 0.000 1.051 269 I HN 0.043 nan 8.210 nan 0.000 0.413 270 S N 0.100 115.835 115.700 0.059 0.000 2.400 270 S HA -0.133 4.337 4.470 0.000 0.000 0.232 270 S C 1.688 176.287 174.600 -0.002 0.000 1.025 270 S CA 1.402 59.617 58.200 0.024 0.000 0.993 270 S CB -0.285 62.927 63.200 0.019 0.000 0.808 270 S HN 0.772 nan 8.310 nan 0.000 0.478 271 G N 0.536 109.341 108.800 0.008 0.000 2.184 271 G HA2 -0.160 3.800 3.960 0.000 0.000 0.206 271 G HA3 -0.160 3.800 3.960 0.000 0.000 0.206 271 G C 0.247 175.095 174.900 -0.087 0.000 0.995 271 G CA 0.306 45.393 45.100 -0.021 0.000 0.651 271 G HN 0.458 nan 8.290 nan 0.000 0.511 272 D N -0.427 119.875 120.400 -0.164 0.000 2.346 272 D HA 0.279 4.920 4.640 0.000 0.000 0.206 272 D C 0.484 176.322 176.300 -0.771 0.000 1.001 272 D CA 0.700 54.418 54.000 -0.470 0.000 0.871 272 D CB 0.281 40.719 40.800 -0.602 0.000 0.943 272 D HN 0.397 nan 8.370 nan 0.000 0.518 273 F N -0.202 119.698 119.950 -0.084 0.000 2.603 273 F HA 0.328 4.855 4.527 0.000 0.000 0.317 273 F C 0.270 176.182 175.800 0.188 0.000 1.066 273 F CA -0.955 57.014 58.000 -0.051 0.000 0.941 273 F CB 1.741 40.533 39.000 -0.348 0.000 1.291 273 F HN -0.510 nan 8.300 nan 0.000 0.472 274 T N 3.249 118.052 114.554 0.414 0.000 2.743 274 T HA 0.409 4.759 4.350 0.000 0.000 0.292 274 T C -0.554 174.370 174.700 0.373 0.000 0.972 274 T CA -0.366 61.919 62.100 0.309 0.000 0.967 274 T CB 0.690 69.656 68.868 0.163 0.000 0.926 274 T HN 0.409 nan 8.240 nan 0.000 0.459 275 L N 3.972 125.303 121.223 0.180 0.000 2.416 275 L HA 0.319 4.659 4.340 0.000 0.000 0.272 275 L C 0.579 177.395 176.870 -0.090 0.000 1.161 275 L CA -0.101 54.604 54.840 -0.224 0.000 0.845 275 L CB 0.491 42.206 42.059 -0.574 0.000 1.119 275 L HN 0.513 nan 8.230 nan 0.000 0.464 285 L N 3.561 124.772 121.223 -0.021 0.000 2.385 285 L HA 0.487 4.827 4.340 0.000 0.000 0.285 285 L C -0.128 176.726 176.870 -0.025 0.000 1.125 285 L CA 0.408 55.229 54.840 -0.033 0.000 0.890 285 L CB -0.707 41.336 42.059 -0.026 0.000 1.251 285 L HN 0.542 nan 8.230 nan 0.000 0.445 286 N N 1.772 120.450 118.700 -0.036 0.000 3.091 286 N HA 0.265 5.005 4.740 0.000 0.000 0.329 286 N C 0.306 175.790 175.510 -0.042 0.000 1.430 286 N CA -0.314 52.721 53.050 -0.025 0.000 0.755 286 N CB 0.159 38.635 38.487 -0.018 0.000 1.626 286 N HN 0.464 nan 8.380 nan 0.000 0.614 287 Q N -0.442 119.343 119.800 -0.025 0.000 2.226 287 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 287 Q C 0.994 176.963 176.000 -0.052 0.000 0.975 287 Q CA 1.116 56.902 55.803 -0.028 0.000 0.866 287 Q CB -0.165 28.574 28.738 0.001 0.000 0.915 287 Q HN 0.538 nan 8.270 nan 0.000 0.440 288 R N 0.794 121.263 120.500 -0.051 0.000 2.075 288 R HA 0.002 4.342 4.340 0.000 0.000 0.226 288 R C 2.329 178.575 176.300 -0.090 0.000 1.114 288 R CA 1.289 57.351 56.100 -0.063 0.000 0.972 288 R CB -0.156 30.115 30.300 -0.049 0.000 0.869 288 R HN 0.224 nan 8.270 nan 0.000 0.437 289 K N 0.951 121.296 120.400 -0.092 0.000 2.025 289 K HA -0.149 4.171 4.320 0.000 0.000 0.207 289 K C 2.067 178.565 176.600 -0.170 0.000 1.049 289 K CA 0.937 57.155 56.287 -0.116 0.000 0.933 289 K CB -0.127 32.316 32.500 -0.094 0.000 0.714 289 K HN -0.024 nan 8.250 nan 0.000 0.438 290 L N 1.264 122.375 121.223 -0.187 0.000 1.978 290 L HA -0.229 4.112 4.340 0.000 0.000 0.218 290 L C 2.068 178.774 176.870 -0.273 0.000 1.075 290 L CA 1.738 56.409 54.840 -0.282 0.000 0.767 290 L CB -0.862 41.038 42.059 -0.265 0.000 0.890 290 L HN 0.041 nan 8.230 nan 0.000 0.434 291 V N 0.130 119.939 119.914 -0.176 0.000 2.287 291 V HA -0.334 3.786 4.120 0.000 0.000 0.248 291 V C 2.831 178.813 176.094 -0.186 0.000 1.053 291 V CA 1.816 64.034 62.300 -0.136 0.000 1.027 291 V CB -1.494 30.295 31.823 -0.057 0.000 0.646 291 V HN 0.679 nan 8.190 nan 0.000 0.447 292 A N -0.215 122.489 122.820 -0.194 0.000 1.883 292 A HA -0.274 4.047 4.320 0.000 0.000 0.217 292 A C 2.369 179.781 177.584 -0.287 0.000 1.186 292 A CA 2.154 54.052 52.037 -0.231 0.000 0.624 292 A CB -0.540 18.350 19.000 -0.184 0.000 0.822 292 A HN 0.518 nan 8.150 nan 0.000 0.444 293 R N -1.388 118.926 120.500 -0.310 0.000 2.080 293 R HA -0.157 4.183 4.340 0.000 0.000 0.236 293 R C 2.492 178.405 176.300 -0.645 0.000 1.137 293 R CA 1.734 57.587 56.100 -0.411 0.000 0.943 293 R CB -0.305 29.756 30.300 -0.398 0.000 0.846 293 R HN 0.416 nan 8.270 nan 0.000 0.431 294 R N 0.958 121.069 120.500 -0.647 0.000 2.120 294 R HA -0.056 4.284 4.340 0.000 0.000 0.234 294 R C 1.867 177.939 176.300 -0.380 0.000 1.123 294 R CA 1.787 57.452 56.100 -0.725 0.000 0.975 294 R CB -0.653 29.389 30.300 -0.430 0.000 0.866 294 R HN 0.285 nan 8.270 nan 0.000 0.446 295 A N 0.145 122.818 122.820 -0.245 0.000 1.969 295 A HA -0.080 4.240 4.320 0.000 0.000 0.218 295 A C 2.006 179.563 177.584 -0.046 0.000 1.169 295 A CA 1.267 53.256 52.037 -0.081 0.000 0.635 295 A CB -0.550 18.323 19.000 -0.211 0.000 0.810 295 A HN 0.363 nan 8.150 nan 0.000 0.445 296 L N -1.518 119.581 121.223 -0.206 0.000 2.201 296 L HA -0.016 4.324 4.340 0.000 0.000 0.212 296 L C 1.829 178.671 176.870 -0.046 0.000 1.105 296 L CA 1.515 56.249 54.840 -0.177 0.000 0.775 296 L CB -0.662 41.224 42.059 -0.287 0.000 0.913 296 L HN 0.318 nan 8.230 nan 0.000 0.440 297 F N 0.268 120.025 119.950 -0.321 0.000 2.307 297 F HA -0.153 4.374 4.527 0.000 0.000 0.301 297 F C 2.359 178.187 175.800 0.046 0.000 1.076 297 F CA 0.857 58.794 58.000 -0.104 0.000 1.383 297 F CB -0.729 38.236 39.000 -0.059 0.000 1.055 297 F HN 0.248 nan 8.300 nan 0.000 0.526 298 E N -0.821 119.506 120.200 0.212 0.000 2.481 298 E HA -0.073 4.277 4.350 0.000 0.000 0.195 298 E C 0.995 177.619 176.600 0.038 0.000 1.047 298 E CA 0.110 56.577 56.400 0.113 0.000 0.867 298 E CB -0.221 29.528 29.700 0.082 0.000 0.858 298 E HN 0.232 nan 8.360 nan 0.000 0.513 299 M N 1.550 121.174 119.600 0.041 0.000 2.247 299 M HA 0.162 4.642 4.480 0.000 0.000 0.326 299 M C 0.057 176.333 176.300 -0.040 0.000 1.134 299 M CA -0.262 54.973 55.300 -0.109 0.000 1.136 299 M CB 0.634 32.994 32.600 -0.399 0.000 1.454 299 M HN -0.085 nan 8.290 nan 0.000 0.467 300 R N 1.307 121.766 120.500 -0.069 0.000 2.836 300 R HA 0.582 4.922 4.340 0.000 0.000 0.269 300 R C -1.136 175.188 176.300 0.041 0.000 1.010 300 R CA -1.127 54.970 56.100 -0.004 0.000 0.930 300 R CB 0.917 31.216 30.300 -0.001 0.000 1.218 300 R HN 0.564 nan 8.270 nan 0.000 0.473 301 K N 0.366 120.805 120.400 0.066 0.000 2.484 301 K HA 0.114 4.434 4.320 0.000 0.000 0.280 301 K C 0.753 177.415 176.600 0.104 0.000 1.013 301 K CA 1.621 57.974 56.287 0.110 0.000 1.029 301 K CB 0.397 32.935 32.500 0.065 0.000 0.902 301 K HN 0.913 nan 8.250 nan 0.000 0.481 302 G N 1.248 110.134 108.800 0.143 0.000 2.184 302 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 302 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 302 G C 0.262 175.234 174.900 0.121 0.000 0.975 302 G CA 0.211 45.379 45.100 0.113 0.000 0.642 302 G HN 0.855 nan 8.290 nan 0.000 0.536 303 A N -0.422 122.479 122.820 0.134 0.000 2.386 303 A HA 0.668 4.988 4.320 0.000 0.000 0.248 303 A C 0.439 178.122 177.584 0.165 0.000 1.082 303 A CA 0.432 52.531 52.037 0.104 0.000 0.789 303 A CB 1.010 20.030 19.000 0.033 0.000 1.025 303 A HN 1.154 nan 8.150 nan 0.000 0.490 304 V N 2.006 122.005 119.914 0.141 0.000 2.370 304 V HA 0.627 4.747 4.120 0.000 0.000 0.283 304 V C 0.879 177.060 176.094 0.144 0.000 1.023 304 V CA 0.284 62.697 62.300 0.189 0.000 0.857 304 V CB 0.915 32.894 31.823 0.260 0.000 0.985 304 V HN 1.193 nan 8.190 nan 0.000 0.443 305 G N 3.555 112.463 108.800 0.180 0.000 3.013 305 G HA2 0.540 4.500 3.960 0.000 0.000 0.278 305 G HA3 0.540 4.500 3.960 0.000 0.000 0.278 305 G C -0.906 174.079 174.900 0.142 0.000 1.353 305 G CA -0.808 44.359 45.100 0.112 0.000 1.043 305 G HN 0.694 nan 8.290 nan 0.000 0.523 306 N N -0.605 118.147 118.700 0.088 0.000 2.321 306 N HA 0.285 5.025 4.740 0.000 0.000 0.299 306 N C -0.608 174.990 175.510 0.148 0.000 1.048 306 N CA -0.481 52.616 53.050 0.078 0.000 0.836 306 N CB 2.163 40.587 38.487 -0.104 0.000 1.269 306 N HN 0.202 nan 8.380 nan 0.000 0.486 307 V N 1.325 121.311 119.914 0.120 0.000 2.493 307 V HA 0.234 4.354 4.120 0.000 0.000 0.292 307 V C 1.450 177.590 176.094 0.077 0.000 1.016 307 V CA -0.036 62.320 62.300 0.093 0.000 1.097 307 V CB -0.019 31.841 31.823 0.062 0.000 0.947 307 V HN 0.797 nan 8.190 nan 0.000 0.479 308 G N 3.976 112.817 108.800 0.068 0.000 2.420 308 G HA2 0.491 4.451 3.960 0.000 0.000 0.284 308 G HA3 0.491 4.451 3.960 0.000 0.000 0.284 308 G C -0.597 174.334 174.900 0.052 0.000 1.177 308 G CA -0.469 44.671 45.100 0.068 0.000 0.841 308 G HN 0.606 nan 8.290 nan 0.000 0.527 309 V N 2.235 122.194 119.914 0.075 0.000 2.348 309 V HA 0.753 4.873 4.120 0.000 0.000 0.270 309 V C 0.991 177.127 176.094 0.070 0.000 1.037 309 V CA 0.925 63.265 62.300 0.067 0.000 0.872 309 V CB -0.167 31.704 31.823 0.080 0.000 1.002 309 V HN 1.625 nan 8.190 nan 0.000 0.464 310 G N 4.002 112.826 108.800 0.040 0.000 2.301 310 G HA2 -0.147 3.813 3.960 0.000 0.000 0.194 310 G HA3 -0.147 3.813 3.960 0.000 0.000 0.194 310 G C 0.472 175.370 174.900 -0.004 0.000 1.266 310 G CA -0.116 44.999 45.100 0.025 0.000 1.210 310 G HN 0.616 nan 8.290 nan 0.000 0.524 311 I N 1.788 122.344 120.570 -0.024 0.000 2.567 311 I HA 0.095 4.265 4.170 0.000 0.000 0.257 311 I C 2.714 178.796 176.117 -0.058 0.000 1.184 311 I CA 2.188 63.461 61.300 -0.045 0.000 1.451 311 I CB -0.200 37.760 38.000 -0.066 0.000 1.089 311 I HN 0.721 nan 8.210 nan 0.000 0.441 312 A N 0.630 123.422 122.820 -0.047 0.000 2.119 312 A HA -0.172 4.148 4.320 0.000 0.000 0.216 312 A C 1.731 179.244 177.584 -0.118 0.000 1.152 312 A CA 1.162 53.137 52.037 -0.104 0.000 0.708 312 A CB -0.540 18.423 19.000 -0.061 0.000 0.805 312 A HN 0.649 nan 8.150 nan 0.000 0.460 313 D N -0.106 120.258 120.400 -0.060 0.000 2.311 313 D HA -0.060 4.580 4.640 0.000 0.000 0.212 313 D C 1.426 177.690 176.300 -0.060 0.000 0.972 313 D CA 1.227 55.200 54.000 -0.045 0.000 0.887 313 D CB -0.905 39.884 40.800 -0.017 0.000 0.915 313 D HN 0.266 nan 8.370 nan 0.000 0.497 314 G N -0.093 108.657 108.800 -0.083 0.000 2.920 314 G HA2 0.020 3.980 3.960 0.000 0.000 0.208 314 G HA3 0.020 3.980 3.960 0.000 0.000 0.208 314 G C 1.571 176.412 174.900 -0.098 0.000 1.159 314 G CA 0.054 45.105 45.100 -0.082 0.000 0.784 314 G HN 0.340 nan 8.290 nan 0.000 0.535 315 I N 1.325 121.811 120.570 -0.141 0.000 2.226 315 I HA -0.096 4.074 4.170 0.000 0.000 0.245 315 I C 3.039 179.149 176.117 -0.011 0.000 1.100 315 I CA 1.113 62.321 61.300 -0.153 0.000 1.374 315 I CB -0.275 37.522 38.000 -0.339 0.000 1.057 315 I HN 0.212 nan 8.210 nan 0.000 0.413 316 G N 1.103 109.912 108.800 0.015 0.000 2.446 316 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 316 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 316 G C 1.707 176.619 174.900 0.020 0.000 1.168 316 G CA 0.727 45.853 45.100 0.042 0.000 0.771 316 G HN 0.273 nan 8.290 nan 0.000 0.551 317 L N 0.078 121.297 121.223 -0.007 0.000 2.046 317 L HA -0.081 4.259 4.340 0.000 0.000 0.208 317 L C 3.025 179.893 176.870 -0.003 0.000 1.077 317 L CA 0.455 55.288 54.840 -0.012 0.000 0.747 317 L CB -0.405 41.639 42.059 -0.025 0.000 0.896 317 L HN 0.105 nan 8.230 nan 0.000 0.432 318 V N -0.105 119.802 119.914 -0.012 0.000 2.343 318 V HA -0.285 3.835 4.120 0.000 0.000 0.247 318 V C 2.734 178.858 176.094 0.049 0.000 1.051 318 V CA 1.749 64.043 62.300 -0.010 0.000 1.036 318 V CB -0.886 30.896 31.823 -0.068 0.000 0.654 318 V HN 0.484 nan 8.190 nan 0.000 0.451 319 A N 0.042 122.922 122.820 0.101 0.000 1.908 319 A HA -0.251 4.070 4.320 0.000 0.000 0.218 319 A C 2.364 180.025 177.584 0.128 0.000 1.181 319 A CA 1.977 54.136 52.037 0.204 0.000 0.627 319 A CB -0.502 18.717 19.000 0.364 0.000 0.818 319 A HN 0.517 nan 8.150 nan 0.000 0.445 320 R N -0.717 119.819 120.500 0.060 0.000 2.083 320 R HA -0.174 4.166 4.340 0.000 0.000 0.237 320 R C 2.334 178.655 176.300 0.036 0.000 1.137 320 R CA 1.654 57.770 56.100 0.026 0.000 0.951 320 R CB -0.346 29.952 30.300 -0.003 0.000 0.851 320 R HN 0.805 nan 8.270 nan 0.000 0.434 321 E N 0.745 120.967 120.200 0.037 0.000 2.110 321 E HA -0.192 4.158 4.350 0.000 0.000 0.193 321 E C 1.129 177.770 176.600 0.067 0.000 0.988 321 E CA 1.142 57.566 56.400 0.039 0.000 0.804 321 E CB 0.221 29.936 29.700 0.026 0.000 0.745 321 E HN 0.208 nan 8.360 nan 0.000 0.458 322 E N -0.656 119.608 120.200 0.106 0.000 2.489 322 E HA 0.050 4.400 4.350 0.000 0.000 0.193 322 E C 0.952 177.638 176.600 0.144 0.000 1.057 322 E CA 0.681 57.177 56.400 0.160 0.000 0.866 322 E CB 0.656 30.521 29.700 0.275 0.000 0.916 322 E HN 0.452 nan 8.360 nan 0.000 0.500 323 G N 1.782 110.644 108.800 0.104 0.000 2.160 323 G HA2 -0.338 3.622 3.960 0.000 0.000 0.251 323 G HA3 -0.338 3.622 3.960 0.000 0.000 0.251 323 G C 0.906 175.859 174.900 0.087 0.000 1.008 323 G CA 0.540 45.684 45.100 0.073 0.000 0.724 323 G HN 0.444 nan 8.290 nan 0.000 0.514 324 C N -2.547 116.841 119.300 0.146 0.000 3.385 324 C HA 0.801 5.261 4.460 0.000 0.000 0.288 324 C C 2.555 177.636 174.990 0.153 0.000 1.429 324 C CA 0.366 59.494 59.018 0.184 0.000 1.778 324 C CB -0.136 27.779 27.740 0.290 0.000 2.503 324 C HN 1.300 nan 8.230 nan 0.000 0.646 325 A N 1.865 124.700 122.820 0.026 0.000 1.940 325 A HA -0.168 4.152 4.320 0.000 0.000 0.219 325 A C 1.733 179.092 177.584 -0.374 0.000 1.176 325 A CA 2.374 54.278 52.037 -0.221 0.000 0.631 325 A CB -0.518 18.402 19.000 -0.133 0.000 0.814 325 A HN 0.587 nan 8.150 nan 0.000 0.446 326 D N -0.056 120.241 120.400 -0.171 0.000 2.347 326 D HA -0.034 4.606 4.640 0.000 0.000 0.215 326 D C 0.543 176.781 176.300 -0.103 0.000 0.976 326 D CA 0.705 54.621 54.000 -0.139 0.000 0.884 326 D CB -0.213 40.547 40.800 -0.067 0.000 0.915 326 D HN 0.383 nan 8.370 nan 0.000 0.526 327 D N -0.493 119.880 120.400 -0.044 0.000 2.347 327 D HA 0.056 4.696 4.640 0.000 0.000 0.213 327 D C 0.548 176.967 176.300 0.198 0.000 0.985 327 D CA 0.208 54.263 54.000 0.092 0.000 0.879 327 D CB 0.251 41.155 40.800 0.174 0.000 0.919 327 D HN 0.316 nan 8.370 nan 0.000 0.526 328 F N -1.181 118.798 119.950 0.048 0.000 2.692 328 F HA 0.613 5.140 4.527 0.000 0.000 0.320 328 F C -1.343 174.487 175.800 0.049 0.000 1.123 328 F CA -1.764 56.269 58.000 0.055 0.000 0.961 328 F CB 1.102 40.150 39.000 0.079 0.000 1.383 328 F HN -0.312 nan 8.300 nan 0.000 0.483 329 I N 2.163 122.852 120.570 0.199 0.000 2.498 329 I HA 0.557 4.728 4.170 0.000 0.000 0.290 329 I C -1.644 174.591 176.117 0.197 0.000 1.032 329 I CA -0.988 60.353 61.300 0.070 0.000 1.073 329 I CB 1.772 39.795 38.000 0.039 0.000 1.251 329 I HN 0.645 nan 8.210 nan 0.000 0.426 330 L N 6.718 128.013 121.223 0.120 0.000 2.307 330 L HA 0.572 4.912 4.340 0.000 0.000 0.284 330 L C -0.068 176.862 176.870 0.099 0.000 1.023 330 L CA -0.656 54.283 54.840 0.166 0.000 0.810 330 L CB 1.751 43.916 42.059 0.177 0.000 1.231 330 L HN 0.656 nan 8.230 nan 0.000 0.423 331 T N 0.044 114.679 114.554 0.134 0.000 2.859 331 T HA 0.622 4.972 4.350 0.000 0.000 0.281 331 T C -0.258 174.516 174.700 0.124 0.000 1.005 331 T CA -0.735 61.432 62.100 0.112 0.000 1.025 331 T CB 1.890 70.864 68.868 0.176 0.000 0.977 331 T HN 0.164 nan 8.240 nan 0.000 0.458 332 V N 3.662 123.614 119.914 0.064 0.000 2.439 332 V HA 0.215 4.335 4.120 0.000 0.000 0.282 332 V C 1.528 177.655 176.094 0.055 0.000 1.039 332 V CA -0.516 61.819 62.300 0.058 0.000 0.913 332 V CB 0.913 32.744 31.823 0.013 0.000 0.983 332 V HN 1.061 nan 8.190 nan 0.000 0.460 333 E N 2.048 122.307 120.200 0.097 0.000 2.130 333 E HA -0.231 4.119 4.350 0.000 0.000 0.196 333 E C 1.798 178.337 176.600 -0.102 0.000 0.998 333 E CA 1.820 58.241 56.400 0.036 0.000 0.806 333 E CB -0.102 29.694 29.700 0.159 0.000 0.738 333 E HN 0.978 nan 8.360 nan 0.000 0.459 334 T N -3.186 111.376 114.554 0.013 0.000 3.160 334 T HA 0.242 4.593 4.350 0.000 0.000 0.257 334 T C 1.359 176.041 174.700 -0.031 0.000 1.147 334 T CA 0.517 62.639 62.100 0.037 0.000 1.064 334 T CB 0.738 69.637 68.868 0.051 0.000 0.949 334 T HN 0.353 nan 8.240 nan 0.000 0.526 335 G N 1.013 109.757 108.800 -0.093 0.000 3.288 335 G HA2 -0.038 3.922 3.960 0.000 0.000 0.195 335 G HA3 -0.038 3.922 3.960 0.000 0.000 0.195 335 G C -2.644 172.176 174.900 -0.132 0.000 1.093 335 G CA -0.632 44.395 45.100 -0.122 0.000 0.852 335 G HN 0.492 nan 8.290 nan 0.000 0.453 336 P HA 0.508 nan 4.420 nan 0.000 0.267 336 P C -0.283 176.968 177.300 -0.082 0.000 1.200 336 P CA 0.478 63.513 63.100 -0.110 0.000 0.772 336 P CB 0.784 32.432 31.700 -0.087 0.000 0.855 337 I N 1.363 121.883 120.570 -0.083 0.000 2.478 337 I HA 0.522 4.692 4.170 0.000 0.000 0.287 337 I C 0.740 176.824 176.117 -0.056 0.000 1.042 337 I CA -0.234 61.025 61.300 -0.068 0.000 1.067 337 I CB 1.554 39.493 38.000 -0.102 0.000 1.233 337 I HN 0.616 nan 8.210 nan 0.000 0.431 338 G N 4.063 112.840 108.800 -0.039 0.000 2.697 338 G HA2 0.303 4.263 3.960 0.000 0.000 0.240 338 G HA3 0.303 4.263 3.960 0.000 0.000 0.240 338 G C 0.057 174.928 174.900 -0.047 0.000 1.346 338 G CA -0.130 44.940 45.100 -0.050 0.000 0.887 338 G HN 1.760 nan 8.290 nan 0.000 0.569 339 G N -2.147 106.621 108.800 -0.054 0.000 2.612 339 G HA2 0.525 4.485 3.960 0.000 0.000 0.686 339 G HA3 0.525 4.485 3.960 0.000 0.000 0.686 339 G C -0.252 174.620 174.900 -0.047 0.000 1.274 339 G CA 0.179 45.253 45.100 -0.043 0.000 0.849 339 G HN 2.435 nan 8.290 nan 0.000 0.595 340 I N -2.884 117.661 120.570 -0.042 0.000 3.108 340 I HA 0.903 5.073 4.170 0.000 0.000 0.312 340 I C 0.339 176.432 176.117 -0.040 0.000 1.095 340 I CA -1.090 60.182 61.300 -0.045 0.000 1.000 340 I CB 1.961 39.928 38.000 -0.054 0.000 1.229 340 I HN 0.605 nan 8.210 nan 0.000 0.454 350 N N 0.139 118.833 118.700 -0.010 0.000 2.483 350 N HA 0.628 5.368 4.740 0.000 0.000 0.269 350 N C 0.187 175.698 175.510 0.003 0.000 1.209 350 N CA -0.179 52.864 53.050 -0.011 0.000 0.969 350 N CB 1.687 40.162 38.487 -0.020 0.000 1.173 350 N HN 0.832 nan 8.380 nan 0.000 0.475 351 V N -0.897 119.018 119.914 0.002 0.000 3.113 351 V HA 0.520 4.640 4.120 0.000 0.000 0.316 351 V C -0.090 176.013 176.094 0.015 0.000 1.125 351 V CA -0.941 61.379 62.300 0.034 0.000 1.026 351 V CB 1.736 33.585 31.823 0.043 0.000 1.080 351 V HN 0.804 nan 8.190 nan 0.000 0.444 352 N N 0.130 118.857 118.700 0.044 0.000 2.735 352 N HA -0.155 4.585 4.740 0.000 0.000 0.248 352 N C 0.368 175.872 175.510 -0.010 0.000 1.083 352 N CA 1.365 54.428 53.050 0.022 0.000 0.703 352 N CB -2.093 36.397 38.487 0.004 0.000 1.005 352 N HN 1.417 nan 8.380 nan 0.000 0.550 353 T N -2.913 111.631 114.554 -0.017 0.000 2.802 353 T HA 0.290 4.640 4.350 0.000 0.000 0.305 353 T C 1.441 176.115 174.700 -0.043 0.000 1.053 353 T CA -0.204 61.872 62.100 -0.039 0.000 1.058 353 T CB 1.481 70.317 68.868 -0.054 0.000 0.988 353 T HN 0.068 nan 8.240 nan 0.000 0.539 354 R N 0.673 121.140 120.500 -0.054 0.000 2.206 354 R HA 0.516 4.856 4.340 0.000 0.000 0.198 354 R C 0.720 176.983 176.300 -0.061 0.000 0.986 354 R CA 0.621 56.689 56.100 -0.055 0.000 1.029 354 R CB -0.349 29.917 30.300 -0.057 0.000 0.966 354 R HN 0.877 nan 8.270 nan 0.000 0.487 355 A N 0.551 123.326 122.820 -0.074 0.000 2.601 355 A HA 0.681 5.001 4.320 0.000 0.000 0.291 355 A C -1.504 176.019 177.584 -0.101 0.000 1.075 355 A CA -0.652 51.339 52.037 -0.078 0.000 0.671 355 A CB 1.239 20.189 19.000 -0.083 0.000 1.277 355 A HN 0.062 nan 8.150 nan 0.000 0.417 356 I N 1.452 121.961 120.570 -0.101 0.000 2.468 356 I HA 0.349 4.519 4.170 0.000 0.000 0.285 356 I C -0.749 175.343 176.117 -0.041 0.000 1.039 356 I CA -0.239 60.961 61.300 -0.166 0.000 1.074 356 I CB 1.568 39.327 38.000 -0.402 0.000 1.228 356 I HN 0.497 nan 8.210 nan 0.000 0.436 357 L N 4.665 125.855 121.223 -0.055 0.000 2.375 357 L HA 0.389 4.730 4.340 0.000 0.000 0.268 357 L C 0.190 177.104 176.870 0.074 0.000 1.058 357 L CA -0.878 53.963 54.840 0.001 0.000 0.803 357 L CB 1.068 43.064 42.059 -0.106 0.000 1.212 357 L HN 0.627 nan 8.230 nan 0.000 0.451 358 D N 1.331 121.781 120.400 0.083 0.000 2.399 358 D HA -0.080 4.560 4.640 0.000 0.000 0.241 358 D C 0.850 177.155 176.300 0.009 0.000 1.133 358 D CA -0.305 53.730 54.000 0.058 0.000 0.890 358 D CB 1.430 42.218 40.800 -0.021 0.000 1.201 358 D HN 0.618 nan 8.370 nan 0.000 0.432 359 M N 1.801 121.426 119.600 0.041 0.000 2.108 359 M HA -0.213 4.267 4.480 0.000 0.000 0.261 359 M C 1.555 177.934 176.300 0.133 0.000 1.066 359 M CA 1.814 57.161 55.300 0.079 0.000 1.107 359 M CB -0.185 32.514 32.600 0.165 0.000 1.356 359 M HN 0.524 nan 8.290 nan 0.000 0.406 360 T N 0.169 114.783 114.554 0.099 0.000 2.652 360 T HA -0.130 4.221 4.350 0.000 0.000 0.267 360 T C 1.804 176.526 174.700 0.036 0.000 1.039 360 T CA 1.930 64.084 62.100 0.090 0.000 1.153 360 T CB -0.514 68.376 68.868 0.036 0.000 0.863 360 T HN 0.479 nan 8.240 nan 0.000 0.428 361 S N 1.308 116.997 115.700 -0.018 0.000 2.383 361 S HA -0.187 4.283 4.470 0.000 0.000 0.229 361 S C 2.167 176.696 174.600 -0.119 0.000 1.030 361 S CA 1.295 59.462 58.200 -0.055 0.000 1.002 361 S CB -0.409 62.751 63.200 -0.066 0.000 0.829 361 S HN 0.416 nan 8.310 nan 0.000 0.467 362 Q N 0.568 120.241 119.800 -0.211 0.000 2.084 362 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 362 Q C 1.559 177.152 176.000 -0.678 0.000 0.978 362 Q CA 1.664 57.177 55.803 -0.483 0.000 0.844 362 Q CB -0.415 27.974 28.738 -0.583 0.000 0.898 362 Q HN 0.548 nan 8.270 nan 0.000 0.426 363 F N 0.413 120.151 119.950 -0.353 0.000 2.325 363 F HA -0.087 4.440 4.527 0.000 0.000 0.299 363 F C 1.795 177.323 175.800 -0.454 0.000 1.090 363 F CA 1.005 58.779 58.000 -0.377 0.000 1.392 363 F CB -0.209 38.607 39.000 -0.307 0.000 1.053 363 F HN 0.127 nan 8.300 nan 0.000 0.521 364 D N 0.009 120.346 120.400 -0.106 0.000 2.106 364 D HA -0.263 4.377 4.640 0.000 0.000 0.191 364 D C 2.099 178.419 176.300 0.033 0.000 0.997 364 D CA 1.452 55.432 54.000 -0.033 0.000 0.834 364 D CB -0.838 39.966 40.800 0.008 0.000 0.956 364 D HN 0.257 nan 8.370 nan 0.000 0.448 365 F N 0.728 120.596 119.950 -0.138 0.000 2.126 365 F HA -0.281 4.246 4.527 0.000 0.000 0.299 365 F C 2.160 177.992 175.800 0.052 0.000 1.096 365 F CA 1.295 59.243 58.000 -0.086 0.000 1.255 365 F CB -0.425 38.465 39.000 -0.184 0.000 0.997 365 F HN -0.074 nan 8.300 nan 0.000 0.479 366 Y N 0.392 120.611 120.300 -0.135 0.000 2.145 366 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 366 Y C 2.810 178.707 175.900 -0.005 0.000 1.145 366 Y CA 1.663 59.667 58.100 -0.161 0.000 1.148 366 Y CB -1.658 36.791 38.460 -0.018 0.000 0.981 366 Y HN 0.323 nan 8.280 nan 0.000 0.507 367 H N -1.830 117.339 119.070 0.166 0.000 2.421 367 H HA -0.072 4.484 4.556 0.000 0.000 0.298 367 H C 2.080 177.426 175.328 0.031 0.000 1.087 367 H CA 0.464 56.574 56.048 0.104 0.000 1.330 367 H CB -0.209 29.621 29.762 0.113 0.000 1.388 367 H HN 0.341 nan 8.280 nan 0.000 0.526 368 G N -0.456 108.410 108.800 0.111 0.000 3.124 368 G HA2 0.207 4.167 3.960 0.000 0.000 0.212 368 G HA3 0.207 4.167 3.960 0.000 0.000 0.212 368 G C 1.020 175.892 174.900 -0.047 0.000 1.181 368 G CA 0.349 45.466 45.100 0.029 0.000 0.803 368 G HN 0.569 nan 8.290 nan 0.000 0.529 369 G N -0.925 107.828 108.800 -0.078 0.000 2.149 369 G HA2 -0.118 3.842 3.960 0.000 0.000 0.235 369 G HA3 -0.118 3.842 3.960 0.000 0.000 0.235 369 G C 1.268 176.020 174.900 -0.247 0.000 1.018 369 G CA 0.418 45.445 45.100 -0.122 0.000 0.728 369 G HN 0.947 nan 8.290 nan 0.000 0.508 370 G N -0.198 108.281 108.800 -0.534 0.000 2.442 370 G HA2 0.078 4.038 3.960 0.000 0.000 0.219 370 G HA3 0.078 4.038 3.960 0.000 0.000 0.219 370 G C 0.993 175.617 174.900 -0.461 0.000 1.141 370 G CA 0.770 45.245 45.100 -1.042 0.000 0.763 370 G HN 0.739 nan 8.290 nan 0.000 0.554 371 L N 1.433 122.478 121.223 -0.297 0.000 2.360 371 L HA 0.183 4.523 4.340 0.000 0.000 0.276 371 L C 0.725 177.528 176.870 -0.111 0.000 1.121 371 L CA -0.645 54.129 54.840 -0.110 0.000 0.845 371 L CB 1.077 43.030 42.059 -0.177 0.000 1.143 371 L HN 0.060 nan 8.230 nan 0.000 0.452 372 D N 1.915 122.280 120.400 -0.059 0.000 2.162 372 D HA 0.014 4.654 4.640 0.000 0.000 0.203 372 D C 0.259 176.469 176.300 -0.150 0.000 0.967 372 D CA 1.174 55.128 54.000 -0.076 0.000 0.840 372 D CB 0.512 41.295 40.800 -0.028 0.000 0.972 372 D HN 0.210 nan 8.370 nan 0.000 0.482 373 V N 0.822 120.616 119.914 -0.201 0.000 2.638 373 V HA 0.286 4.406 4.120 0.000 0.000 0.306 373 V C -0.426 175.383 176.094 -0.475 0.000 1.052 373 V CA -1.136 60.936 62.300 -0.381 0.000 0.885 373 V CB 2.500 34.047 31.823 -0.459 0.000 0.999 373 V HN 0.206 nan 8.190 nan 0.000 0.424 374 C N 5.864 124.815 119.300 -0.581 0.000 2.369 374 C HA 0.822 5.282 4.460 0.000 0.000 0.322 374 C C -1.283 173.343 174.990 -0.606 0.000 1.258 374 C CA -0.466 58.242 59.018 -0.516 0.000 1.487 374 C CB 0.288 27.757 27.740 -0.452 0.000 2.165 374 C HN 0.785 nan 8.230 nan 0.000 0.483 375 Y N 5.368 125.523 120.300 -0.242 0.000 2.328 375 Y HA 0.775 5.325 4.550 0.000 0.000 0.336 375 Y C 0.108 175.904 175.900 -0.173 0.000 0.960 375 Y CA -0.704 57.275 58.100 -0.201 0.000 1.134 375 Y CB 1.274 39.667 38.460 -0.111 0.000 1.166 375 Y HN 0.615 nan 8.280 nan 0.000 0.464 376 L N 1.905 123.118 121.223 -0.017 0.000 2.434 376 L HA 0.559 4.899 4.340 0.000 0.000 0.260 376 L C -0.234 176.820 176.870 0.307 0.000 0.983 376 L CA -0.870 54.026 54.840 0.093 0.000 0.820 376 L CB 2.528 44.532 42.059 -0.091 0.000 1.361 376 L HN 0.507 nan 8.230 nan 0.000 0.410 377 S N 1.062 116.963 115.700 0.335 0.000 2.634 377 S HA 0.651 5.121 4.470 0.000 0.000 0.261 377 S C -0.744 174.127 174.600 0.452 0.000 1.271 377 S CA -0.314 58.038 58.200 0.253 0.000 0.985 377 S CB 0.775 64.027 63.200 0.087 0.000 0.968 377 S HN 0.402 nan 8.310 nan 0.000 0.568 378 F N -2.262 117.774 119.950 0.143 0.000 2.581 378 F HA 0.804 5.331 4.527 0.000 0.000 0.311 378 F C 0.207 175.877 175.800 -0.217 0.000 1.113 378 F CA -1.274 56.713 58.000 -0.022 0.000 0.935 378 F CB 0.884 39.831 39.000 -0.090 0.000 1.232 378 F HN 0.527 nan 8.300 nan 0.000 0.445 379 A N 1.585 124.254 122.820 -0.251 0.000 1.911 379 A HA 0.311 4.631 4.320 0.000 0.000 0.212 379 A C 0.299 177.764 177.584 -0.199 0.000 1.189 379 A CA 0.757 52.462 52.037 -0.553 0.000 0.639 379 A CB -0.231 18.015 19.000 -1.258 0.000 0.839 379 A HN 0.824 nan 8.150 nan 0.000 0.449 380 E N -1.301 118.844 120.200 -0.093 0.000 2.367 380 E HA 0.583 4.933 4.350 0.000 0.000 0.273 380 E C -1.928 174.521 176.600 -0.252 0.000 0.903 380 E CA -0.692 55.631 56.400 -0.128 0.000 0.764 380 E CB 2.705 32.337 29.700 -0.113 0.000 1.252 380 E HN -0.001 nan 8.360 nan 0.000 0.446 381 V N 2.438 122.068 119.914 -0.474 0.000 2.577 381 V HA 0.216 4.336 4.120 0.000 0.000 0.303 381 V C -0.623 175.292 176.094 -0.298 0.000 1.042 381 V CA -0.801 61.154 62.300 -0.575 0.000 0.872 381 V CB 1.775 32.864 31.823 -1.223 0.000 0.998 381 V HN 0.783 nan 8.190 nan 0.000 0.423 382 D N 2.881 123.144 120.400 -0.227 0.000 2.564 382 D HA 0.222 4.863 4.640 0.000 0.000 0.273 382 D C 1.034 176.918 176.300 -0.693 0.000 1.192 382 D CA -0.466 53.373 54.000 -0.267 0.000 1.080 382 D CB 0.798 41.488 40.800 -0.184 0.000 1.160 382 D HN 0.527 nan 8.370 nan 0.000 0.607 383 Q N -1.198 117.921 119.800 -1.135 0.000 2.297 383 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 383 Q C 0.882 176.318 176.000 -0.941 0.000 0.962 383 Q CA 0.990 55.736 55.803 -1.762 0.000 0.879 383 Q CB -0.390 27.501 28.738 -1.412 0.000 0.947 383 Q HN 0.501 nan 8.270 nan 0.000 0.462 384 H N 0.119 118.958 119.070 -0.385 0.000 2.547 384 H HA 0.183 4.739 4.556 0.000 0.000 0.266 384 H C 1.222 176.485 175.328 -0.109 0.000 0.988 384 H CA 0.876 56.808 56.048 -0.193 0.000 1.147 384 H CB 0.634 30.314 29.762 -0.136 0.000 1.365 384 H HN 0.592 nan 8.280 nan 0.000 0.589 385 G N 1.175 109.917 108.800 -0.097 0.000 2.159 385 G HA2 -0.282 3.678 3.960 0.000 0.000 0.256 385 G HA3 -0.282 3.678 3.960 0.000 0.000 0.256 385 G C 0.160 175.191 174.900 0.218 0.000 0.977 385 G CA -0.050 45.083 45.100 0.054 0.000 0.652 385 G HN 0.324 nan 8.290 nan 0.000 0.531 386 N N -0.345 118.416 118.700 0.101 0.000 2.344 386 N HA 0.366 5.106 4.740 0.000 0.000 0.236 386 N C 0.163 175.751 175.510 0.130 0.000 1.279 386 N CA 0.578 53.716 53.050 0.147 0.000 0.882 386 N CB 1.425 39.960 38.487 0.080 0.000 1.110 386 N HN 0.222 nan 8.380 nan 0.000 0.436 387 V N -0.499 119.566 119.914 0.252 0.000 2.789 387 V HA 0.694 4.814 4.120 0.000 0.000 0.311 387 V C 0.424 176.593 176.094 0.125 0.000 1.073 387 V CA -0.920 61.411 62.300 0.052 0.000 0.921 387 V CB 2.044 33.720 31.823 -0.245 0.000 1.009 387 V HN 0.774 nan 8.190 nan 0.000 0.426 388 G N 1.255 110.054 108.800 -0.003 0.000 2.530 388 G HA2 0.599 4.559 3.960 0.000 0.000 0.316 388 G HA3 0.599 4.559 3.960 0.000 0.000 0.316 388 G C 0.073 174.891 174.900 -0.136 0.000 1.298 388 G CA 0.083 45.169 45.100 -0.022 0.000 0.948 388 G HN 1.117 nan 8.290 nan 0.000 0.486 389 V N -0.653 119.155 119.914 -0.177 0.000 3.332 389 V HA 0.196 4.316 4.120 0.000 0.000 0.263 389 V C 1.558 177.691 176.094 0.064 0.000 1.562 389 V CA 0.991 63.207 62.300 -0.140 0.000 1.040 389 V CB -0.427 31.182 31.823 -0.358 0.000 0.857 389 V HN 0.813 nan 8.190 nan 0.000 0.428 390 H N 1.830 120.836 119.070 -0.108 0.000 2.495 390 H HA 0.277 4.833 4.556 0.000 0.000 0.287 390 H C 0.253 175.457 175.328 -0.206 0.000 1.033 390 H CA 0.695 56.652 56.048 -0.151 0.000 1.307 390 H CB 0.251 29.826 29.762 -0.311 0.000 1.401 390 H HN 0.474 nan 8.280 nan 0.000 0.555 391 K N 0.281 120.258 120.400 -0.705 0.000 2.513 391 K HA 0.436 4.756 4.320 0.000 0.000 0.251 391 K C -1.610 174.887 176.600 -0.171 0.000 0.939 391 K CA -0.677 55.303 56.287 -0.511 0.000 0.793 391 K CB 2.657 34.779 32.500 -0.630 0.000 1.241 391 K HN 0.175 nan 8.250 nan 0.000 0.431 392 F N -0.766 119.031 119.950 -0.254 0.000 2.770 392 F HA 0.350 4.877 4.527 0.000 0.000 0.313 392 F C -0.075 175.651 175.800 -0.125 0.000 1.154 392 F CA -1.190 56.705 58.000 -0.173 0.000 0.923 392 F CB 0.824 39.739 39.000 -0.141 0.000 1.301 392 F HN 0.561 nan 8.300 nan 0.000 0.449 393 N N 0.871 119.608 118.700 0.062 0.000 2.708 393 N HA -0.102 4.638 4.740 0.000 0.000 0.249 393 N C 0.982 176.422 175.510 -0.118 0.000 1.097 393 N CA 2.277 55.320 53.050 -0.013 0.000 0.710 393 N CB -1.105 37.405 38.487 0.037 0.000 1.032 393 N HN 2.131 nan 8.380 nan 0.000 0.551 394 G N -2.038 106.681 108.800 -0.135 0.000 2.168 394 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 394 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 394 G C -0.147 174.631 174.900 -0.204 0.000 0.977 394 G CA 0.960 45.972 45.100 -0.148 0.000 0.659 394 G HN 0.515 nan 8.290 nan 0.000 0.533 395 K N -0.057 120.160 120.400 -0.305 0.000 2.203 395 K HA 0.657 4.978 4.320 0.000 0.000 0.251 395 K C 0.175 176.539 176.600 -0.394 0.000 0.944 395 K CA -1.011 55.074 56.287 -0.337 0.000 0.829 395 K CB 1.944 34.215 32.500 -0.381 0.000 1.125 395 K HN 0.199 nan 8.250 nan 0.000 0.430 396 I N 2.905 123.290 120.570 -0.309 0.000 2.312 396 I HA 0.099 4.269 4.170 0.000 0.000 0.291 396 I C 1.164 177.143 176.117 -0.231 0.000 1.031 396 I CA -0.245 60.867 61.300 -0.312 0.000 1.293 396 I CB 1.025 38.816 38.000 -0.349 0.000 1.403 396 I HN 0.541 nan 8.210 nan 0.000 0.484 397 M N 5.198 124.659 119.600 -0.231 0.000 2.653 397 M HA 0.390 4.870 4.480 0.000 0.000 0.259 397 M C 0.738 176.955 176.300 -0.138 0.000 1.244 397 M CA 0.710 55.920 55.300 -0.149 0.000 1.163 397 M CB 0.334 32.910 32.600 -0.040 0.000 1.309 397 M HN 0.681 nan 8.290 nan 0.000 0.509 398 G N -0.519 108.274 108.800 -0.011 0.000 2.828 398 G HA2 -0.272 3.688 3.960 0.000 0.000 0.463 398 G HA3 -0.272 3.688 3.960 0.000 0.000 0.463 398 G C 0.327 175.396 174.900 0.281 0.000 1.394 398 G CA 0.223 45.431 45.100 0.179 0.000 0.862 398 G HN 0.654 nan 8.290 nan 0.000 0.540 399 T N -1.420 113.384 114.554 0.417 0.000 2.937 399 T HA 0.432 4.782 4.350 0.000 0.000 0.260 399 T C 2.689 177.705 174.700 0.525 0.000 1.051 399 T CA 1.695 64.065 62.100 0.450 0.000 1.141 399 T CB -0.509 68.636 68.868 0.462 0.000 0.879 399 T HN 2.820 nan 8.240 nan 0.000 0.459 400 G N 1.105 110.243 108.800 0.563 0.000 2.582 400 G HA2 -0.130 3.830 3.960 0.000 0.000 0.288 400 G HA3 -0.130 3.830 3.960 0.000 0.000 0.288 400 G C 0.876 176.001 174.900 0.374 0.000 1.247 400 G CA 0.097 45.450 45.100 0.423 0.000 0.972 400 G HN 1.138 nan 8.290 nan 0.000 0.557 401 G N -0.667 108.375 108.800 0.405 0.000 3.088 401 G HA2 0.359 4.319 3.960 0.000 0.000 0.212 401 G HA3 0.359 4.319 3.960 0.000 0.000 0.212 401 G C 1.281 176.446 174.900 0.442 0.000 1.173 401 G CA 1.027 46.421 45.100 0.490 0.000 0.779 401 G HN 0.719 nan 8.290 nan 0.000 0.540 402 F N 1.134 121.255 119.950 0.285 0.000 2.115 402 F HA -0.190 4.337 4.527 0.000 0.000 0.300 402 F C 2.248 178.201 175.800 0.255 0.000 1.092 402 F CA 1.640 59.796 58.000 0.259 0.000 1.245 402 F CB 0.131 39.311 39.000 0.300 0.000 0.995 402 F HN 0.162 nan 8.300 nan 0.000 0.481 403 I N -0.274 120.588 120.570 0.487 0.000 2.480 403 I HA -0.214 3.956 4.170 0.000 0.000 0.251 403 I C 1.779 178.024 176.117 0.213 0.000 1.124 403 I CA 0.965 62.476 61.300 0.352 0.000 1.444 403 I CB -0.628 37.563 38.000 0.319 0.000 1.098 403 I HN 0.099 nan 8.210 nan 0.000 0.428 404 D N 1.148 121.713 120.400 0.276 0.000 2.221 404 D HA -0.153 4.488 4.640 0.000 0.000 0.204 404 D C 2.061 178.561 176.300 0.333 0.000 0.982 404 D CA 1.535 55.786 54.000 0.419 0.000 0.857 404 D CB 0.213 41.438 40.800 0.707 0.000 0.934 404 D HN 0.414 nan 8.370 nan 0.000 0.475 405 I N 0.287 120.932 120.570 0.126 0.000 3.616 405 I HA -0.128 4.042 4.170 0.000 0.000 0.296 405 I C 2.202 178.210 176.117 -0.183 0.000 1.226 405 I CA 0.274 61.502 61.300 -0.120 0.000 1.394 405 I CB 0.348 38.191 38.000 -0.261 0.000 1.171 405 I HN -0.119 nan 8.210 nan 0.000 0.442 406 S N 0.790 116.384 115.700 -0.176 0.000 2.528 406 S HA 0.170 4.640 4.470 0.000 0.000 0.219 406 S C 2.011 176.679 174.600 0.113 0.000 0.985 406 S CA 0.427 58.526 58.200 -0.168 0.000 0.914 406 S CB -0.030 62.988 63.200 -0.303 0.000 0.776 406 S HN 0.281 nan 8.310 nan 0.000 0.526 407 A N 2.234 125.113 122.820 0.099 0.000 1.898 407 A HA 0.060 4.380 4.320 0.000 0.000 0.216 407 A C 2.268 179.889 177.584 0.062 0.000 1.181 407 A CA 1.757 53.855 52.037 0.102 0.000 0.620 407 A CB -0.811 18.223 19.000 0.056 0.000 0.819 407 A HN 0.798 nan 8.150 nan 0.000 0.442 408 T N -4.478 110.092 114.554 0.027 0.000 3.192 408 T HA 0.304 4.654 4.350 0.000 0.000 0.295 408 T C 0.233 174.908 174.700 -0.042 0.000 0.947 408 T CA 0.366 62.469 62.100 0.004 0.000 0.916 408 T CB -0.232 68.647 68.868 0.017 0.000 1.169 408 T HN 0.080 nan 8.240 nan 0.000 0.540 409 S N 2.228 117.877 115.700 -0.085 0.000 2.572 409 S HA 0.319 4.789 4.470 0.000 0.000 0.279 409 S C 1.096 175.623 174.600 -0.122 0.000 1.341 409 S CA -0.645 57.469 58.200 -0.142 0.000 1.043 409 S CB 1.278 64.343 63.200 -0.226 0.000 0.887 409 S HN 0.213 nan 8.310 nan 0.000 0.516 410 K N 1.711 122.039 120.400 -0.121 0.000 2.057 410 K HA 0.037 4.358 4.320 0.000 0.000 0.207 410 K C 0.180 176.715 176.600 -0.108 0.000 1.049 410 K CA 1.482 57.713 56.287 -0.093 0.000 0.931 410 K CB 0.047 32.500 32.500 -0.078 0.000 0.714 410 K HN 0.425 nan 8.250 nan 0.000 0.440 411 K N 0.245 120.546 120.400 -0.165 0.000 2.376 411 K HA 0.400 4.720 4.320 0.000 0.000 0.257 411 K C -0.910 175.508 176.600 -0.304 0.000 0.939 411 K CA -0.264 55.904 56.287 -0.198 0.000 0.809 411 K CB 1.914 34.292 32.500 -0.204 0.000 1.121 411 K HN -0.102 nan 8.250 nan 0.000 0.425 412 I N 4.907 125.279 120.570 -0.331 0.000 2.328 412 I HA 0.291 4.461 4.170 0.000 0.000 0.287 412 I C -0.486 175.238 176.117 -0.654 0.000 1.012 412 I CA -0.704 60.261 61.300 -0.559 0.000 1.195 412 I CB 0.969 38.610 38.000 -0.598 0.000 1.350 412 I HN 0.357 nan 8.210 nan 0.000 0.464 413 I N 7.096 127.269 120.570 -0.662 0.000 2.405 413 I HA 0.300 4.470 4.170 0.000 0.000 0.280 413 I C -0.376 175.527 176.117 -0.357 0.000 1.027 413 I CA -0.393 60.661 61.300 -0.409 0.000 1.161 413 I CB 0.346 38.214 38.000 -0.221 0.000 1.300 413 I HN 0.296 nan 8.210 nan 0.000 0.463 414 F N 4.659 124.540 119.950 -0.114 0.000 2.412 414 F HA 0.359 4.886 4.527 0.000 0.000 0.348 414 F C 0.701 176.693 175.800 0.319 0.000 1.102 414 F CA -0.114 57.946 58.000 0.099 0.000 1.196 414 F CB 0.943 39.977 39.000 0.055 0.000 1.144 414 F HN 0.355 nan 8.300 nan 0.000 0.541 415 C N 1.908 121.540 119.300 0.554 0.000 2.547 415 C HA 0.968 5.428 4.460 0.000 0.000 0.313 415 C C 0.296 175.360 174.990 0.123 0.000 1.191 415 C CA -0.958 58.275 59.018 0.357 0.000 1.474 415 C CB 0.877 28.712 27.740 0.159 0.000 2.081 415 C HN 1.108 nan 8.230 nan 0.000 0.476 416 G N 1.335 110.166 108.800 0.051 0.000 2.338 416 G HA2 0.588 4.548 3.960 0.000 0.000 0.295 416 G HA3 0.588 4.548 3.960 0.000 0.000 0.295 416 G C -0.794 174.077 174.900 -0.049 0.000 1.461 416 G CA -0.125 44.735 45.100 -0.400 0.000 0.817 416 G HN 0.874 nan 8.290 nan 0.000 0.556 417 T N -1.004 113.498 114.554 -0.088 0.000 2.882 417 T HA 0.452 4.802 4.350 0.000 0.000 0.287 417 T C 1.558 176.408 174.700 0.250 0.000 1.014 417 T CA -0.137 62.016 62.100 0.087 0.000 1.049 417 T CB 1.708 70.595 68.868 0.030 0.000 1.001 417 T HN 0.814 nan 8.240 nan 0.000 0.525 418 L N 1.308 122.714 121.223 0.305 0.000 2.093 418 L HA 0.126 4.466 4.340 0.000 0.000 0.208 418 L C 1.260 178.340 176.870 0.350 0.000 1.085 418 L CA 1.209 56.307 54.840 0.429 0.000 0.755 418 L CB -0.259 41.942 42.059 0.237 0.000 0.904 418 L HN 1.073 nan 8.230 nan 0.000 0.435 419 T N -2.858 111.809 114.554 0.188 0.000 2.932 419 T HA 0.785 5.135 4.350 0.000 0.000 0.289 419 T C -0.350 174.391 174.700 0.067 0.000 1.039 419 T CA -0.419 61.755 62.100 0.125 0.000 1.024 419 T CB 1.963 70.881 68.868 0.083 0.000 1.090 419 T HN 0.153 nan 8.240 nan 0.000 0.496 420 A N -0.046 122.800 122.820 0.042 0.000 2.313 420 A HA 0.945 5.265 4.320 0.000 0.000 0.323 420 A C 0.748 178.346 177.584 0.023 0.000 1.133 420 A CA -0.495 51.549 52.037 0.011 0.000 0.847 420 A CB 0.305 19.299 19.000 -0.010 0.000 1.308 420 A HN 2.482 nan 8.150 nan 0.000 0.475 421 G N 0.491 109.304 108.800 0.022 0.000 2.828 421 G HA2 0.236 4.196 3.960 0.000 0.000 0.262 421 G HA3 0.236 4.196 3.960 0.000 0.000 0.262 421 G C 0.333 175.246 174.900 0.022 0.000 1.033 421 G CA 0.501 45.617 45.100 0.027 0.000 1.248 421 G HN 2.573 nan 8.290 nan 0.000 0.551 422 S N -2.026 113.686 115.700 0.019 0.000 3.477 422 S HA -0.240 4.230 4.470 0.000 0.000 0.371 422 S C 0.566 175.176 174.600 0.017 0.000 0.965 422 S CA 1.043 59.253 58.200 0.016 0.000 1.239 422 S CB -1.457 61.752 63.200 0.016 0.000 0.918 422 S HN 2.222 nan 8.310 nan 0.000 0.498 423 L N 0.958 122.192 121.223 0.017 0.000 2.462 423 L HA 0.493 4.833 4.340 0.000 0.000 0.272 423 L C 0.218 177.099 176.870 0.018 0.000 1.166 423 L CA 0.747 55.599 54.840 0.021 0.000 0.880 423 L CB 0.401 42.476 42.059 0.026 0.000 1.142 423 L HN 0.390 nan 8.230 nan 0.000 0.473 424 K N 3.675 124.086 120.400 0.018 0.000 2.324 424 K HA 0.666 4.986 4.320 0.000 0.000 0.253 424 K C -0.742 175.871 176.600 0.020 0.000 0.932 424 K CA -0.626 55.671 56.287 0.017 0.000 0.799 424 K CB 1.869 34.378 32.500 0.014 0.000 1.154 424 K HN 0.778 nan 8.250 nan 0.000 0.425 425 T N -1.360 113.207 114.554 0.023 0.000 2.903 425 T HA 0.388 4.738 4.350 0.000 0.000 0.299 425 T C -0.960 173.757 174.700 0.029 0.000 1.093 425 T CA -0.941 61.177 62.100 0.030 0.000 1.002 425 T CB 2.022 70.916 68.868 0.043 0.000 1.127 425 T HN 0.546 nan 8.240 nan 0.000 0.488 426 E N 1.311 121.531 120.200 0.033 0.000 2.187 426 E HA 0.533 4.883 4.350 0.000 0.000 0.268 426 E C -1.164 175.467 176.600 0.052 0.000 0.896 426 E CA -0.978 55.442 56.400 0.033 0.000 0.766 426 E CB 1.327 31.041 29.700 0.024 0.000 1.142 426 E HN 0.666 nan 8.360 nan 0.000 0.408 427 I N 3.625 124.231 120.570 0.060 0.000 2.330 427 I HA 0.483 4.653 4.170 0.000 0.000 0.286 427 I C -0.366 175.794 176.117 0.071 0.000 1.025 427 I CA -0.323 61.034 61.300 0.094 0.000 1.197 427 I CB 1.288 39.356 38.000 0.113 0.000 1.358 427 I HN 0.448 nan 8.210 nan 0.000 0.467 428 A N 4.146 127.003 122.820 0.061 0.000 2.486 428 A HA 0.519 4.840 4.320 0.000 0.000 0.300 428 A C 0.007 177.611 177.584 0.033 0.000 1.048 428 A CA -0.392 51.669 52.037 0.041 0.000 0.696 428 A CB 1.242 20.258 19.000 0.026 0.000 1.278 428 A HN 0.765 nan 8.150 nan 0.000 0.405 429 D N 0.615 121.034 120.400 0.031 0.000 3.012 429 D HA -0.202 4.438 4.640 0.000 0.000 0.222 429 D C 1.051 177.364 176.300 0.021 0.000 1.167 429 D CA 2.508 56.520 54.000 0.020 0.000 0.854 429 D CB -1.057 39.746 40.800 0.005 0.000 1.107 429 D HN 2.201 nan 8.370 nan 0.000 0.421 430 G N -0.040 108.791 108.800 0.053 0.000 2.143 430 G HA2 -0.341 3.619 3.960 0.000 0.000 0.248 430 G HA3 -0.341 3.619 3.960 0.000 0.000 0.248 430 G C 0.190 175.073 174.900 -0.029 0.000 0.991 430 G CA 1.053 46.195 45.100 0.070 0.000 0.689 430 G HN 0.460 nan 8.290 nan 0.000 0.522 431 K N -0.940 119.437 120.400 -0.038 0.000 2.340 431 K HA 0.725 5.045 4.320 0.000 0.000 0.244 431 K C -0.626 175.942 176.600 -0.054 0.000 0.973 431 K CA -1.179 55.013 56.287 -0.159 0.000 0.828 431 K CB 2.352 34.789 32.500 -0.105 0.000 1.226 431 K HN 0.122 nan 8.250 nan 0.000 0.437 432 L N 1.862 123.008 121.223 -0.129 0.000 2.276 432 L HA 0.298 4.638 4.340 0.000 0.000 0.286 432 L C -1.309 175.562 176.870 0.002 0.000 1.061 432 L CA 0.162 55.028 54.840 0.044 0.000 0.807 432 L CB 0.418 42.545 42.059 0.113 0.000 1.177 432 L HN 0.551 nan 8.230 nan 0.000 0.429 433 N N 5.605 124.321 118.700 0.027 0.000 2.442 433 N HA 0.452 5.192 4.740 0.000 0.000 0.274 433 N C -1.081 174.441 175.510 0.020 0.000 1.002 433 N CA -0.492 52.565 53.050 0.011 0.000 0.910 433 N CB 1.535 40.027 38.487 0.008 0.000 1.244 433 N HN 0.508 nan 8.380 nan 0.000 0.492 434 I N 2.673 123.252 120.570 0.014 0.000 2.406 434 I HA -0.017 4.153 4.170 0.000 0.000 0.293 434 I C 1.481 177.605 176.117 0.012 0.000 1.101 434 I CA -0.272 61.038 61.300 0.017 0.000 1.334 434 I CB 0.497 38.506 38.000 0.015 0.000 1.421 434 I HN 0.526 nan 8.210 nan 0.000 0.513 435 V N 2.433 122.356 119.914 0.014 0.000 3.125 435 V HA 0.126 4.246 4.120 0.000 0.000 0.249 435 V C 0.604 176.704 176.094 0.010 0.000 1.113 435 V CA 0.491 62.797 62.300 0.011 0.000 1.106 435 V CB -0.144 31.686 31.823 0.011 0.000 0.768 435 V HN 0.852 nan 8.190 nan 0.000 0.468 436 Q N 0.786 120.593 119.800 0.013 0.000 2.374 436 Q HA 0.338 4.679 4.340 0.000 0.000 0.250 436 Q C -0.950 175.059 176.000 0.016 0.000 0.918 436 Q CA -0.434 55.376 55.803 0.012 0.000 0.778 436 Q CB 1.844 30.590 28.738 0.012 0.000 1.328 436 Q HN 0.512 nan 8.270 nan 0.000 0.445 437 E N 1.940 122.149 120.200 0.015 0.000 2.398 437 E HA 0.326 4.676 4.350 0.000 0.000 0.263 437 E C -0.026 176.586 176.600 0.021 0.000 1.046 437 E CA 0.572 56.983 56.400 0.019 0.000 0.908 437 E CB 0.827 30.536 29.700 0.015 0.000 0.963 437 E HN 0.674 nan 8.360 nan 0.000 0.431 438 G N 3.063 111.879 108.800 0.028 0.000 2.554 438 G HA2 -0.001 3.959 3.960 0.000 0.000 0.238 438 G HA3 -0.001 3.959 3.960 0.000 0.000 0.238 438 G C 0.266 175.182 174.900 0.027 0.000 1.259 438 G CA -0.369 44.748 45.100 0.029 0.000 0.843 438 G HN 0.656 nan 8.290 nan 0.000 0.582 439 R N -0.082 120.433 120.500 0.025 0.000 2.200 439 R HA 0.076 4.416 4.340 0.000 0.000 0.208 439 R C 0.148 176.463 176.300 0.025 0.000 1.033 439 R CA 0.280 56.394 56.100 0.022 0.000 1.000 439 R CB 0.212 30.524 30.300 0.020 0.000 0.906 439 R HN 0.313 nan 8.270 nan 0.000 0.462 440 V N 1.778 121.711 119.914 0.032 0.000 2.495 440 V HA 0.222 4.342 4.120 0.000 0.000 0.298 440 V C -0.132 175.990 176.094 0.047 0.000 1.031 440 V CA -1.088 61.233 62.300 0.035 0.000 0.871 440 V CB 2.057 33.902 31.823 0.036 0.000 0.988 440 V HN 0.040 nan 8.190 nan 0.000 0.432 441 K N 2.966 123.394 120.400 0.047 0.000 2.322 441 K HA 0.321 4.641 4.320 0.000 0.000 0.283 441 K C 0.356 176.998 176.600 0.069 0.000 1.042 441 K CA -0.242 56.086 56.287 0.068 0.000 0.958 441 K CB 1.351 33.882 32.500 0.051 0.000 0.984 441 K HN 0.586 nan 8.250 nan 0.000 0.473 442 K N 1.440 121.908 120.400 0.113 0.000 2.335 442 K HA 0.107 4.427 4.320 0.000 0.000 0.195 442 K C -0.033 176.511 176.600 -0.095 0.000 1.058 442 K CA 0.325 56.629 56.287 0.028 0.000 0.988 442 K CB 0.320 32.870 32.500 0.084 0.000 0.880 442 K HN 0.342 nan 8.250 nan 0.000 0.513 443 F N 3.054 122.978 119.950 -0.044 0.000 2.462 443 F HA 0.237 4.764 4.527 0.000 0.000 0.354 443 F C 0.592 176.387 175.800 -0.009 0.000 1.192 443 F CA -0.886 57.055 58.000 -0.100 0.000 1.173 443 F CB -0.049 38.740 39.000 -0.352 0.000 1.402 443 F HN -0.017 nan 8.300 nan 0.000 0.595 444 I N -0.740 119.939 120.570 0.181 0.000 3.205 444 I HA 0.550 4.720 4.170 0.000 0.000 0.310 444 I C 1.238 177.490 176.117 0.225 0.000 1.089 444 I CA -1.042 60.352 61.300 0.157 0.000 1.023 444 I CB 1.507 39.538 38.000 0.052 0.000 1.269 444 I HN 0.335 nan 8.210 nan 0.000 0.512 445 R N -0.109 120.463 120.500 0.119 0.000 2.066 445 R HA 0.178 4.518 4.340 0.000 0.000 0.224 445 R C -0.178 176.060 176.300 -0.104 0.000 1.122 445 R CA 0.933 57.050 56.100 0.028 0.000 0.974 445 R CB 0.393 30.713 30.300 0.033 0.000 0.871 445 R HN 0.667 nan 8.270 nan 0.000 0.435 446 E N 1.030 121.206 120.200 -0.039 0.000 2.302 446 E HA 0.172 4.522 4.350 0.000 0.000 0.263 446 E C -1.139 175.460 176.600 -0.002 0.000 0.897 446 E CA -0.377 56.013 56.400 -0.017 0.000 0.809 446 E CB 1.888 31.597 29.700 0.015 0.000 1.270 446 E HN 0.193 nan 8.360 nan 0.000 0.410 447 L N 4.452 125.676 121.223 0.002 0.000 2.559 447 L HA 0.004 4.344 4.340 0.000 0.000 0.274 447 L C -1.021 175.858 176.870 0.014 0.000 1.205 447 L CA -0.860 53.983 54.840 0.004 0.000 0.907 447 L CB -0.034 42.039 42.059 0.024 0.000 1.153 447 L HN 0.233 nan 8.230 nan 0.000 0.490 448 P HA -0.096 nan 4.420 nan 0.000 0.216 448 P C -0.261 177.049 177.300 0.015 0.000 1.150 448 P CA 1.342 64.438 63.100 -0.007 0.000 0.837 448 P CB 0.347 32.025 31.700 -0.036 0.000 0.786 449 E N -1.265 118.951 120.200 0.027 0.000 2.321 449 E HA 0.384 4.734 4.350 0.000 0.000 0.278 449 E C -0.810 175.928 176.600 0.230 0.000 0.902 449 E CA -0.656 55.818 56.400 0.124 0.000 0.758 449 E CB 2.013 31.786 29.700 0.123 0.000 1.213 449 E HN -0.078 nan 8.360 nan 0.000 0.426 450 I N 2.025 122.764 120.570 0.280 0.000 2.342 450 I HA 0.142 4.312 4.170 0.000 0.000 0.291 450 I C 0.961 177.318 176.117 0.401 0.000 1.010 450 I CA 0.089 61.555 61.300 0.275 0.000 1.308 450 I CB 1.403 39.503 38.000 0.166 0.000 1.400 450 I HN 0.598 nan 8.210 nan 0.000 0.488 451 T N 4.804 119.604 114.554 0.410 0.000 3.023 451 T HA 0.152 4.502 4.350 0.000 0.000 0.249 451 T C -0.131 174.958 174.700 0.649 0.000 1.050 451 T CA 0.394 62.774 62.100 0.467 0.000 1.088 451 T CB 0.122 69.144 68.868 0.257 0.000 0.946 451 T HN 0.433 nan 8.240 nan 0.000 0.480 452 F N 1.637 121.836 119.950 0.415 0.000 2.574 452 F HA 0.615 5.142 4.527 0.000 0.000 0.313 452 F C -0.866 175.065 175.800 0.218 0.000 1.130 452 F CA -1.214 57.011 58.000 0.375 0.000 0.936 452 F CB 1.838 41.161 39.000 0.538 0.000 1.219 452 F HN -0.156 nan 8.300 nan 0.000 0.445 453 S N 4.023 119.345 115.700 -0.629 0.000 2.422 453 S HA 0.418 4.888 4.470 0.000 0.000 0.298 453 S C 1.108 175.210 174.600 -0.831 0.000 1.118 453 S CA 0.116 58.002 58.200 -0.523 0.000 1.083 453 S CB 0.881 63.910 63.200 -0.284 0.000 0.971 453 S HN 1.083 nan 8.310 nan 0.000 0.478 454 G N 4.545 113.106 108.800 -0.398 0.000 2.422 454 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 454 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 454 G C 1.334 176.173 174.900 -0.103 0.000 1.146 454 G CA 0.796 45.823 45.100 -0.122 0.000 0.769 454 G HN 0.716 nan 8.290 nan 0.000 0.547 455 K N 0.002 120.328 120.400 -0.123 0.000 2.002 455 K HA -0.037 4.283 4.320 0.000 0.000 0.209 455 K C 2.398 178.938 176.600 -0.101 0.000 1.048 455 K CA 0.974 57.205 56.287 -0.093 0.000 0.930 455 K CB -0.196 32.237 32.500 -0.112 0.000 0.714 455 K HN 0.182 nan 8.250 nan 0.000 0.438 456 I N 1.487 121.966 120.570 -0.152 0.000 2.361 456 I HA -0.196 3.974 4.170 0.000 0.000 0.251 456 I C 2.468 178.524 176.117 -0.103 0.000 1.133 456 I CA 1.246 62.467 61.300 -0.132 0.000 1.413 456 I CB -1.403 36.506 38.000 -0.151 0.000 1.073 456 I HN 0.231 nan 8.210 nan 0.000 0.424 457 A N 0.813 123.553 122.820 -0.134 0.000 1.898 457 A HA -0.125 4.196 4.320 0.000 0.000 0.216 457 A C 2.397 180.001 177.584 0.034 0.000 1.181 457 A CA 1.085 53.126 52.037 0.005 0.000 0.620 457 A CB -0.682 18.412 19.000 0.157 0.000 0.819 457 A HN 0.366 nan 8.150 nan 0.000 0.442 458 L N -0.712 120.523 121.223 0.020 0.000 2.027 458 L HA -0.193 4.147 4.340 0.000 0.000 0.206 458 L C 2.598 179.471 176.870 0.004 0.000 1.074 458 L CA 1.610 56.465 54.840 0.025 0.000 0.745 458 L CB -0.597 41.478 42.059 0.028 0.000 0.898 458 L HN 0.446 nan 8.230 nan 0.000 0.433 459 E N 0.124 120.314 120.200 -0.016 0.000 2.097 459 E HA -0.244 4.106 4.350 0.000 0.000 0.196 459 E C 2.097 178.687 176.600 -0.017 0.000 1.000 459 E CA 1.226 57.612 56.400 -0.023 0.000 0.804 459 E CB -0.069 29.606 29.700 -0.041 0.000 0.740 459 E HN 0.399 nan 8.360 nan 0.000 0.454 460 R N -0.569 119.923 120.500 -0.013 0.000 2.323 460 R HA 0.041 4.381 4.340 0.000 0.000 0.198 460 R C 0.957 177.259 176.300 0.003 0.000 0.988 460 R CA 0.457 56.554 56.100 -0.005 0.000 1.041 460 R CB 0.291 30.590 30.300 -0.001 0.000 0.926 460 R HN 0.257 nan 8.270 nan 0.000 0.476 461 G N 1.161 109.965 108.800 0.007 0.000 2.160 461 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 461 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 461 G C 0.066 174.973 174.900 0.012 0.000 1.008 461 G CA -0.102 45.003 45.100 0.008 0.000 0.724 461 G HN 0.176 nan 8.290 nan 0.000 0.514 462 L N -0.327 120.911 121.223 0.025 0.000 2.421 462 L HA 0.570 4.910 4.340 0.000 0.000 0.263 462 L C 0.320 177.204 176.870 0.023 0.000 1.122 462 L CA -0.855 53.998 54.840 0.021 0.000 0.804 462 L CB 0.760 42.845 42.059 0.043 0.000 1.150 462 L HN 0.106 nan 8.230 nan 0.000 0.457 463 D N 1.039 121.433 120.400 -0.011 0.000 2.373 463 D HA 0.385 5.025 4.640 0.000 0.000 0.227 463 D C -1.065 175.211 176.300 -0.041 0.000 1.091 463 D CA -0.219 53.772 54.000 -0.015 0.000 0.840 463 D CB 1.374 42.154 40.800 -0.033 0.000 1.060 463 D HN 0.092 nan 8.370 nan 0.000 0.502 464 V N 4.659 124.575 119.914 0.003 0.000 2.384 464 V HA 0.524 4.644 4.120 0.000 0.000 0.287 464 V C 0.339 176.392 176.094 -0.067 0.000 1.020 464 V CA -0.868 61.401 62.300 -0.053 0.000 0.850 464 V CB 1.365 33.242 31.823 0.090 0.000 0.987 464 V HN 0.399 nan 8.190 nan 0.000 0.436 465 R N 2.976 123.373 120.500 -0.171 0.000 2.732 465 R HA 0.671 5.011 4.340 0.000 0.000 0.278 465 R C -1.806 174.391 176.300 -0.172 0.000 0.976 465 R CA -0.608 55.469 56.100 -0.040 0.000 0.963 465 R CB 1.543 31.858 30.300 0.025 0.000 1.150 465 R HN 0.627 nan 8.270 nan 0.000 0.478 466 Y N 3.155 123.656 120.300 0.335 0.000 2.349 466 Y HA 0.444 4.994 4.550 0.000 0.000 0.324 466 Y C -0.448 175.714 175.900 0.436 0.000 1.005 466 Y CA -0.603 57.729 58.100 0.387 0.000 1.240 466 Y CB 1.169 39.823 38.460 0.322 0.000 1.117 466 Y HN 0.276 nan 8.280 nan 0.000 0.463 467 I N 3.989 124.857 120.570 0.496 0.000 2.336 467 I HA 0.450 4.620 4.170 0.000 0.000 0.292 467 I C 0.267 176.650 176.117 0.443 0.000 0.991 467 I CA -0.405 61.118 61.300 0.371 0.000 1.227 467 I CB 1.602 39.726 38.000 0.206 0.000 1.366 467 I HN 0.635 nan 8.210 nan 0.000 0.466 468 T N 1.164 115.945 114.554 0.377 0.000 2.910 468 T HA 0.251 4.601 4.350 0.000 0.000 0.287 468 T C 0.833 175.643 174.700 0.183 0.000 1.050 468 T CA -0.665 61.642 62.100 0.344 0.000 1.011 468 T CB 1.846 70.980 68.868 0.442 0.000 1.195 468 T HN 0.648 nan 8.240 nan 0.000 0.540 469 E N 0.843 121.129 120.200 0.144 0.000 2.347 469 E HA -0.141 4.209 4.350 0.000 0.000 0.196 469 E C 1.477 178.164 176.600 0.145 0.000 1.008 469 E CA 0.831 57.289 56.400 0.097 0.000 0.852 469 E CB -0.109 29.637 29.700 0.077 0.000 0.783 469 E HN 0.866 nan 8.360 nan 0.000 0.505 470 R N 0.044 120.624 120.500 0.134 0.000 2.487 470 R HA 0.577 4.917 4.340 0.000 0.000 0.272 470 R C 0.221 176.545 176.300 0.039 0.000 0.928 470 R CA 0.325 56.485 56.100 0.100 0.000 1.077 470 R CB 0.757 31.095 30.300 0.065 0.000 1.265 470 R HN 0.083 nan 8.270 nan 0.000 0.537 471 A N 0.487 123.327 122.820 0.033 0.000 2.605 471 A HA 0.574 4.894 4.320 0.000 0.000 0.294 471 A C -1.612 175.915 177.584 -0.096 0.000 1.062 471 A CA -0.609 51.350 52.037 -0.129 0.000 0.682 471 A CB 2.120 20.957 19.000 -0.271 0.000 1.278 471 A HN -0.009 nan 8.150 nan 0.000 0.410 472 V N 1.235 120.995 119.914 -0.257 0.000 2.588 472 V HA 0.713 4.833 4.120 0.000 0.000 0.304 472 V C -1.062 174.883 176.094 -0.248 0.000 1.042 472 V CA -0.331 61.928 62.300 -0.067 0.000 0.877 472 V CB 1.323 33.163 31.823 0.028 0.000 0.996 472 V HN 0.739 nan 8.190 nan 0.000 0.425 473 F N 0.974 121.056 119.950 0.220 0.000 2.579 473 F HA 0.752 5.279 4.527 0.000 0.000 0.324 473 F C 0.492 176.494 175.800 0.338 0.000 1.058 473 F CA -0.647 57.510 58.000 0.262 0.000 0.944 473 F CB 2.466 41.627 39.000 0.268 0.000 1.245 473 F HN 0.309 nan 8.300 nan 0.000 0.477 474 T N 2.446 117.299 114.554 0.498 0.000 2.876 474 T HA 0.416 4.766 4.350 0.000 0.000 0.289 474 T C -1.332 173.611 174.700 0.405 0.000 1.014 474 T CA -0.520 61.804 62.100 0.373 0.000 0.986 474 T CB 1.678 70.657 68.868 0.186 0.000 1.021 474 T HN 0.400 nan 8.240 nan 0.000 0.458 475 L N 4.530 125.990 121.223 0.395 0.000 2.315 475 L HA 0.440 4.781 4.340 0.000 0.000 0.283 475 L C -0.141 176.833 176.870 0.173 0.000 1.089 475 L CA 0.325 55.379 54.840 0.358 0.000 0.833 475 L CB -0.265 42.055 42.059 0.434 0.000 1.170 475 L HN 0.373 nan 8.230 nan 0.000 0.442 476 K N 3.532 124.009 120.400 0.130 0.000 2.303 476 K HA 0.339 4.660 4.320 0.000 0.000 0.233 476 K C 0.707 177.368 176.600 0.102 0.000 1.046 476 K CA -0.791 55.508 56.287 0.021 0.000 0.895 476 K CB 0.904 33.255 32.500 -0.248 0.000 1.220 476 K HN 0.455 nan 8.250 nan 0.000 0.470 477 E N 1.275 121.520 120.200 0.074 0.000 2.153 477 E HA -0.172 4.178 4.350 0.000 0.000 0.194 477 E C 0.573 177.235 176.600 0.103 0.000 0.988 477 E CA 1.366 57.812 56.400 0.078 0.000 0.811 477 E CB 0.031 29.763 29.700 0.054 0.000 0.746 477 E HN 0.540 nan 8.360 nan 0.000 0.466 478 D N -0.378 120.115 120.400 0.154 0.000 2.370 478 D HA 0.202 4.842 4.640 0.000 0.000 0.230 478 D C 0.958 177.358 176.300 0.166 0.000 1.143 478 D CA 0.487 54.578 54.000 0.153 0.000 0.834 478 D CB 0.062 40.958 40.800 0.159 0.000 0.944 478 D HN 0.123 nan 8.370 nan 0.000 0.504 479 G N -0.188 108.719 108.800 0.178 0.000 2.526 479 G HA2 -0.131 3.829 3.960 0.000 0.000 0.250 479 G HA3 -0.131 3.829 3.960 0.000 0.000 0.250 479 G C -1.082 173.988 174.900 0.284 0.000 1.289 479 G CA -0.699 44.491 45.100 0.150 0.000 0.947 479 G HN 0.233 nan 8.290 nan 0.000 0.517 480 L N 1.791 123.158 121.223 0.240 0.000 2.410 480 L HA 0.363 4.703 4.340 0.000 0.000 0.273 480 L C 0.969 178.109 176.870 0.450 0.000 1.144 480 L CA 0.354 55.404 54.840 0.350 0.000 0.863 480 L CB 0.496 42.683 42.059 0.214 0.000 1.140 480 L HN 0.534 nan 8.230 nan 0.000 0.463 481 H N 3.814 123.063 119.070 0.298 0.000 2.488 481 H HA 0.257 4.813 4.556 0.000 0.000 0.322 481 H C -0.549 174.927 175.328 0.246 0.000 1.078 481 H CA -1.172 55.015 56.048 0.232 0.000 1.260 481 H CB 1.934 31.789 29.762 0.155 0.000 1.425 481 H HN 0.358 nan 8.280 nan 0.000 0.471 482 L N 5.516 126.849 121.223 0.184 0.000 2.361 482 L HA 0.087 4.427 4.340 0.000 0.000 0.278 482 L C 0.828 177.641 176.870 -0.095 0.000 1.113 482 L CA 0.341 55.064 54.840 -0.195 0.000 0.849 482 L CB -0.005 41.880 42.059 -0.290 0.000 1.155 482 L HN 0.686 nan 8.230 nan 0.000 0.452 483 I N -0.057 120.439 120.570 -0.123 0.000 4.312 483 I HA 0.461 4.631 4.170 0.000 0.000 0.324 483 I C -0.120 175.969 176.117 -0.047 0.000 1.298 483 I CA -0.177 61.109 61.300 -0.023 0.000 1.231 483 I CB 0.290 38.320 38.000 0.050 0.000 1.152 483 I HN 0.514 nan 8.210 nan 0.000 0.421 484 E N 1.724 121.857 120.200 -0.112 0.000 2.343 484 E HA 0.608 4.958 4.350 0.000 0.000 0.278 484 E C -1.531 174.996 176.600 -0.121 0.000 0.910 484 E CA -0.674 55.685 56.400 -0.069 0.000 0.757 484 E CB 3.494 33.192 29.700 -0.003 0.000 1.218 484 E HN 0.225 nan 8.360 nan 0.000 0.435 485 I N 1.335 121.860 120.570 -0.075 0.000 2.533 485 I HA 0.598 4.768 4.170 0.000 0.000 0.290 485 I C -0.830 175.257 176.117 -0.050 0.000 1.056 485 I CA -0.685 60.565 61.300 -0.084 0.000 1.057 485 I CB 1.259 39.199 38.000 -0.099 0.000 1.240 485 I HN 0.738 nan 8.210 nan 0.000 0.423 486 A N 9.029 131.831 122.820 -0.030 0.000 2.498 486 A HA 0.438 4.758 4.320 0.000 0.000 0.239 486 A C -2.430 174.994 177.584 -0.267 0.000 1.068 486 A CA -0.942 51.035 52.037 -0.101 0.000 0.766 486 A CB -0.608 18.408 19.000 0.026 0.000 1.003 486 A HN 0.502 nan 8.150 nan 0.000 0.497 487 P HA 0.247 nan 4.420 nan 0.000 0.268 487 P C 0.872 177.969 177.300 -0.339 0.000 1.205 487 P CA 1.370 64.242 63.100 -0.380 0.000 0.771 487 P CB 0.925 32.359 31.700 -0.444 0.000 0.858 488 G N 0.781 109.464 108.800 -0.195 0.000 2.194 488 G HA2 -0.170 3.790 3.960 0.000 0.000 0.236 488 G HA3 -0.170 3.790 3.960 0.000 0.000 0.236 488 G C -0.196 174.649 174.900 -0.091 0.000 0.987 488 G CA -0.134 44.887 45.100 -0.133 0.000 0.635 488 G HN 0.585 nan 8.290 nan 0.000 0.520 489 V N 0.962 120.819 119.914 -0.096 0.000 2.628 489 V HA 0.606 4.726 4.120 0.000 0.000 0.306 489 V C -0.389 175.669 176.094 -0.060 0.000 1.045 489 V CA -0.330 61.932 62.300 -0.064 0.000 0.905 489 V CB 1.902 33.694 31.823 -0.052 0.000 0.997 489 V HN 0.364 nan 8.190 nan 0.000 0.436 490 D N 2.694 123.066 120.400 -0.047 0.000 2.249 490 D HA 0.237 4.877 4.640 0.000 0.000 0.246 490 D C 0.774 177.046 176.300 -0.047 0.000 1.114 490 D CA -0.465 53.508 54.000 -0.045 0.000 0.854 490 D CB 1.563 42.342 40.800 -0.036 0.000 1.132 490 D HN 0.349 nan 8.370 nan 0.000 0.461 491 L N 4.023 125.215 121.223 -0.052 0.000 2.012 491 L HA -0.169 4.172 4.340 0.000 0.000 0.210 491 L C 1.932 178.769 176.870 -0.054 0.000 1.073 491 L CA 2.012 56.817 54.840 -0.058 0.000 0.748 491 L CB -0.809 41.214 42.059 -0.059 0.000 0.891 491 L HN 0.638 nan 8.230 nan 0.000 0.431 492 Q N -0.251 119.522 119.800 -0.045 0.000 2.020 492 Q HA -0.158 4.182 4.340 0.000 0.000 0.198 492 Q C 2.212 178.188 176.000 -0.040 0.000 0.974 492 Q CA 1.982 57.760 55.803 -0.042 0.000 0.829 492 Q CB -0.116 28.601 28.738 -0.034 0.000 0.894 492 Q HN 0.519 nan 8.270 nan 0.000 0.433 493 K N -0.251 120.128 120.400 -0.034 0.000 2.167 493 K HA -0.045 4.275 4.320 0.000 0.000 0.203 493 K C 0.965 177.548 176.600 -0.028 0.000 1.052 493 K CA 1.210 57.480 56.287 -0.028 0.000 0.956 493 K CB 0.241 32.727 32.500 -0.023 0.000 0.735 493 K HN 0.273 nan 8.250 nan 0.000 0.451 494 D N -0.204 120.177 120.400 -0.031 0.000 2.392 494 D HA 0.120 4.760 4.640 0.000 0.000 0.206 494 D C 1.663 177.943 176.300 -0.034 0.000 1.046 494 D CA 0.579 54.564 54.000 -0.025 0.000 0.865 494 D CB 0.585 41.372 40.800 -0.022 0.000 0.969 494 D HN 0.167 nan 8.370 nan 0.000 0.509 495 I N -0.413 120.125 120.570 -0.052 0.000 3.534 495 I HA 0.019 4.189 4.170 0.000 0.000 0.251 495 I C 2.110 178.166 176.117 -0.101 0.000 1.136 495 I CA -0.026 61.231 61.300 -0.073 0.000 1.475 495 I CB 0.116 38.071 38.000 -0.075 0.000 1.526 495 I HN -0.198 nan 8.210 nan 0.000 0.454 496 L N 1.185 122.355 121.223 -0.089 0.000 2.017 496 L HA -0.212 4.128 4.340 0.000 0.000 0.208 496 L C 1.925 178.736 176.870 -0.097 0.000 1.073 496 L CA 1.432 56.212 54.840 -0.101 0.000 0.745 496 L CB -0.722 41.293 42.059 -0.073 0.000 0.894 496 L HN 0.279 nan 8.230 nan 0.000 0.432 497 D N -0.021 120.338 120.400 -0.067 0.000 2.263 497 D HA -0.115 4.525 4.640 0.000 0.000 0.208 497 D C 1.686 177.955 176.300 -0.051 0.000 0.971 497 D CA 0.979 54.948 54.000 -0.051 0.000 0.867 497 D CB -0.006 40.773 40.800 -0.035 0.000 0.929 497 D HN 0.181 nan 8.370 nan 0.000 0.492 498 K N -0.383 119.978 120.400 -0.064 0.000 2.397 498 K HA 0.241 4.561 4.320 0.000 0.000 0.202 498 K C 0.467 177.024 176.600 -0.070 0.000 1.022 498 K CA -0.035 56.225 56.287 -0.044 0.000 1.141 498 K CB 0.690 33.178 32.500 -0.019 0.000 0.857 498 K HN 0.224 nan 8.250 nan 0.000 0.514 499 M N 0.042 119.553 119.600 -0.148 0.000 2.535 499 M HA 0.226 4.706 4.480 0.000 0.000 0.314 499 M C -0.222 175.962 176.300 -0.193 0.000 1.153 499 M CA -0.557 54.591 55.300 -0.255 0.000 0.924 499 M CB 1.976 34.239 32.600 -0.562 0.000 1.710 499 M HN -0.233 nan 8.290 nan 0.000 0.451 500 D N 1.543 121.866 120.400 -0.127 0.000 2.328 500 D HA 0.210 4.850 4.640 0.000 0.000 0.221 500 D C -0.767 175.596 176.300 0.104 0.000 1.072 500 D CA 0.693 54.701 54.000 0.012 0.000 0.850 500 D CB -0.023 40.831 40.800 0.090 0.000 0.922 500 D HN 0.387 nan 8.370 nan 0.000 0.516 501 F N -2.491 117.432 119.950 -0.045 0.000 2.685 501 F HA 0.558 5.086 4.527 0.000 0.000 0.315 501 F C -0.467 175.300 175.800 -0.055 0.000 1.126 501 F CA -1.235 56.729 58.000 -0.060 0.000 0.950 501 F CB 0.876 39.820 39.000 -0.093 0.000 1.360 501 F HN -0.488 nan 8.300 nan 0.000 0.469 502 T N 3.259 117.891 114.554 0.131 0.000 2.749 502 T HA 0.483 4.833 4.350 0.000 0.000 0.287 502 T C -2.521 172.263 174.700 0.140 0.000 0.970 502 T CA -0.978 61.142 62.100 0.034 0.000 0.980 502 T CB 0.998 69.883 68.868 0.029 0.000 0.924 502 T HN 0.449 nan 8.240 nan 0.000 0.456 503 P HA 0.351 nan 4.420 nan 0.000 0.279 503 P C -0.441 176.886 177.300 0.045 0.000 1.252 503 P CA -0.571 62.624 63.100 0.158 0.000 0.811 503 P CB 0.692 32.532 31.700 0.234 0.000 1.035 504 V N 2.922 122.809 119.914 -0.045 0.000 2.599 504 V HA -0.016 4.105 4.120 0.000 0.000 0.300 504 V C 0.873 176.876 176.094 -0.152 0.000 1.034 504 V CA 0.211 62.379 62.300 -0.219 0.000 1.115 504 V CB -0.266 31.154 31.823 -0.672 0.000 0.934 504 V HN 0.338 nan 8.190 nan 0.000 0.485 505 I N 4.147 124.656 120.570 -0.101 0.000 2.297 505 I HA 0.173 4.344 4.170 0.000 0.000 0.291 505 I C 0.780 176.874 176.117 -0.038 0.000 1.033 505 I CA 0.342 61.608 61.300 -0.057 0.000 1.253 505 I CB 0.904 38.878 38.000 -0.044 0.000 1.396 505 I HN 0.631 nan 8.210 nan 0.000 0.476 506 S N 8.872 124.575 115.700 0.006 0.000 2.558 506 S HA 0.080 4.550 4.470 0.000 0.000 0.293 506 S C -0.881 173.738 174.600 0.032 0.000 1.292 506 S CA -0.747 57.491 58.200 0.063 0.000 1.063 506 S CB 0.636 63.896 63.200 0.101 0.000 0.831 506 S HN 0.460 nan 8.310 nan 0.000 0.499 507 P HA -0.040 nan 4.420 nan 0.000 0.222 507 P C 0.251 177.567 177.300 0.026 0.000 1.147 507 P CA 0.879 63.994 63.100 0.026 0.000 0.790 507 P CB 0.115 31.833 31.700 0.031 0.000 0.780 508 E N -0.081 120.142 120.200 0.038 0.000 2.368 508 E HA 0.089 4.439 4.350 0.000 0.000 0.188 508 E C 0.502 177.118 176.600 0.027 0.000 1.061 508 E CA -0.674 55.746 56.400 0.034 0.000 0.933 508 E CB -0.598 29.127 29.700 0.043 0.000 1.091 508 E HN 0.235 nan 8.360 nan 0.000 0.458 509 L N 2.425 123.657 121.223 0.015 0.000 2.534 509 L HA 0.022 4.362 4.340 0.000 0.000 0.271 509 L C 0.221 177.087 176.870 -0.006 0.000 1.178 509 L CA 0.348 55.185 54.840 -0.004 0.000 0.907 509 L CB 0.103 42.147 42.059 -0.025 0.000 1.164 509 L HN -0.020 nan 8.230 nan 0.000 0.482 510 K N 4.343 124.742 120.400 -0.001 0.000 2.352 510 K HA 0.635 4.955 4.320 0.000 0.000 0.240 510 K C -0.976 175.623 176.600 -0.001 0.000 1.017 510 K CA -1.036 55.255 56.287 0.006 0.000 0.851 510 K CB 1.020 33.536 32.500 0.027 0.000 1.261 510 K HN 0.508 nan 8.250 nan 0.000 0.451 511 L N 2.042 123.266 121.223 0.002 0.000 2.426 511 L HA 0.177 4.517 4.340 0.000 0.000 0.271 511 L C 0.468 177.371 176.870 0.055 0.000 1.169 511 L CA -0.353 54.486 54.840 -0.002 0.000 0.836 511 L CB 0.438 42.483 42.059 -0.023 0.000 1.112 511 L HN 0.611 nan 8.230 nan 0.000 0.465 512 M N 2.334 121.987 119.600 0.089 0.000 2.250 512 M HA -0.039 4.441 4.480 0.000 0.000 0.337 512 M C 0.431 176.896 176.300 0.275 0.000 1.161 512 M CA 0.069 55.492 55.300 0.205 0.000 1.088 512 M CB 0.022 32.822 32.600 0.334 0.000 1.639 512 M HN 0.477 nan 8.290 nan 0.000 0.447 513 D N 2.851 123.417 120.400 0.276 0.000 2.658 513 D HA -0.129 4.511 4.640 0.000 0.000 0.230 513 D C 0.872 177.374 176.300 0.336 0.000 1.118 513 D CA 0.578 54.755 54.000 0.294 0.000 0.848 513 D CB 0.626 41.682 40.800 0.426 0.000 1.160 513 D HN 0.711 nan 8.370 nan 0.000 0.497 514 E N 3.734 124.087 120.200 0.255 0.000 2.118 514 E HA -0.242 4.108 4.350 0.000 0.000 0.195 514 E C 1.574 178.338 176.600 0.274 0.000 0.992 514 E CA 0.875 57.425 56.400 0.250 0.000 0.804 514 E CB 0.213 29.994 29.700 0.134 0.000 0.741 514 E HN 0.477 nan 8.360 nan 0.000 0.458 515 R N 0.034 120.663 120.500 0.215 0.000 2.193 515 R HA -0.081 4.259 4.340 0.000 0.000 0.229 515 R C 2.485 178.846 176.300 0.102 0.000 1.110 515 R CA 0.764 56.963 56.100 0.166 0.000 0.988 515 R CB -0.228 30.179 30.300 0.180 0.000 0.871 515 R HN 0.261 nan 8.270 nan 0.000 0.458 516 L N -0.516 120.732 121.223 0.042 0.000 2.131 516 L HA -0.136 4.204 4.340 0.000 0.000 0.210 516 L C 1.191 177.796 176.870 -0.442 0.000 1.092 516 L CA 1.254 55.913 54.840 -0.302 0.000 0.759 516 L CB -0.146 41.553 42.059 -0.599 0.000 0.903 516 L HN 0.146 nan 8.230 nan 0.000 0.435 517 F N -0.862 119.084 119.950 -0.008 0.000 2.664 517 F HA 0.281 4.809 4.527 0.000 0.000 0.303 517 F C 0.762 176.563 175.800 0.001 0.000 1.092 517 F CA -0.204 57.791 58.000 -0.009 0.000 1.305 517 F CB 0.169 39.164 39.000 -0.007 0.000 1.054 517 F HN -0.149 nan 8.300 nan 0.000 0.565 518 I N 0.573 121.215 120.570 0.120 0.000 2.354 518 I HA 0.124 4.295 4.170 0.000 0.000 0.292 518 I C -0.157 175.985 176.117 0.042 0.000 0.989 518 I CA -0.633 60.718 61.300 0.086 0.000 1.188 518 I CB 1.251 39.304 38.000 0.088 0.000 1.342 518 I HN -0.188 nan 8.210 nan 0.000 0.457 519 D N 6.462 126.884 120.400 0.036 0.000 2.801 519 D HA 0.456 5.096 4.640 0.000 0.000 0.232 519 D C -0.417 175.895 176.300 0.021 0.000 1.128 519 D CA 0.251 54.263 54.000 0.019 0.000 1.003 519 D CB 0.010 40.820 40.800 0.018 0.000 1.110 519 D HN 0.642 nan 8.370 nan 0.000 0.477 520 A N 0.365 123.199 122.820 0.024 0.000 2.608 520 A HA 0.702 5.022 4.320 0.000 0.000 0.292 520 A C -0.639 176.966 177.584 0.035 0.000 1.066 520 A CA -0.436 51.618 52.037 0.028 0.000 0.676 520 A CB 0.758 19.778 19.000 0.033 0.000 1.277 520 A HN 0.302 nan 8.150 nan 0.000 0.413 521 A N 1.002 123.845 122.820 0.040 0.000 2.540 521 A HA 0.412 4.732 4.320 0.000 0.000 0.239 521 A C 0.998 178.629 177.584 0.077 0.000 1.061 521 A CA 0.548 52.618 52.037 0.056 0.000 0.758 521 A CB -0.498 18.535 19.000 0.056 0.000 0.991 521 A HN 0.903 nan 8.150 nan 0.000 0.502 522 M N 2.331 121.996 119.600 0.108 0.000 2.476 522 M HA 0.070 4.550 4.480 0.000 0.000 0.262 522 M C 1.571 177.960 176.300 0.148 0.000 1.079 522 M CA 1.227 56.614 55.300 0.144 0.000 1.104 522 M CB -0.151 32.575 32.600 0.211 0.000 1.409 522 M HN 1.278 nan 8.290 nan 0.000 0.467 523 G N 1.759 110.640 108.800 0.135 0.000 2.246 523 G HA2 -0.289 3.671 3.960 0.000 0.000 0.273 523 G HA3 -0.289 3.671 3.960 0.000 0.000 0.273 523 G C -0.137 174.836 174.900 0.121 0.000 1.055 523 G CA -0.314 44.847 45.100 0.102 0.000 0.851 523 G HN 0.477 nan 8.290 nan 0.000 0.500 524 F N 0.834 120.804 119.950 0.034 0.000 2.578 524 F HA 0.456 4.983 4.527 0.000 0.000 0.376 524 F C 0.699 176.491 175.800 -0.013 0.000 1.085 524 F CA -0.257 57.747 58.000 0.007 0.000 1.260 524 F CB 1.064 40.111 39.000 0.077 0.000 1.095 524 F HN 0.601 nan 8.300 nan 0.000 0.573 525 V N 8.014 127.441 119.914 -0.811 0.000 2.384 525 V HA 0.502 4.622 4.120 0.000 0.000 0.287 525 V C -1.017 174.379 176.094 -1.162 0.000 1.020 525 V CA -1.048 60.820 62.300 -0.719 0.000 0.850 525 V CB 1.224 32.839 31.823 -0.347 0.000 0.987 525 V HN 0.839 nan 8.190 nan 0.000 0.436 526 L N 8.951 129.688 121.223 -0.811 0.000 2.360 526 L HA 0.572 4.912 4.340 0.000 0.000 0.276 526 L C -2.063 174.645 176.870 -0.270 0.000 1.121 526 L CA -0.946 53.584 54.840 -0.516 0.000 0.845 526 L CB 0.493 42.504 42.059 -0.082 0.000 1.143 526 L HN 0.589 nan 8.230 nan 0.000 0.452 527 P HA 0.052 nan 4.420 nan 0.000 0.268 527 P C -0.780 176.488 177.300 -0.054 0.000 1.208 527 P CA -0.207 62.833 63.100 -0.101 0.000 0.777 527 P CB 0.360 32.030 31.700 -0.050 0.000 0.875 528 E N 0.719 120.892 120.200 -0.044 0.000 2.408 528 E HA 0.238 4.588 4.350 0.000 0.000 0.259 528 E C 0.563 177.160 176.600 -0.005 0.000 1.110 528 E CA -0.160 56.227 56.400 -0.022 0.000 0.929 528 E CB 0.355 30.041 29.700 -0.023 0.000 0.971 528 E HN 0.474 nan 8.360 nan 0.000 0.438 529 A N 0.000 122.824 122.820 0.007 0.000 2.254 529 A HA 0.000 4.320 4.320 0.000 0.000 0.244 529 A CA 0.000 52.047 52.037 0.016 0.000 0.836 529 A CB 0.000 19.014 19.000 0.024 0.000 0.831 529 A HN 0.000 nan 8.150 nan 0.000 0.486