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 3faz_1_A DATA FIRST_RESID 3 DATA SEQUENCE ESVTANIENV KKVAHHIQKL TSIVPEIGII CGSGLGKLAD GVKDKITIPY DATA SEQUENCE TKIPNFPQTS XXXHSGNLIF GTLSGRKVVV MQGRFHMYEG YSNDTVALPI DATA SEQUENCE RVMKLLGVKI LMVSNAAGGL NRSLKLGDFV ILKDHIYLPG LGLNNILVGP DATA SEQUENCE NQEAFGTRFP ALSNAYDRDL RKLAVQVAEE NGFGNLVHQG VYVMNGGPCY DATA SEQUENCE ETPAECTMLL NMGCDVVGMS TIPEVVIARH CGIQVFAVSL VTNISVLDVE DATA SEQUENCE SDLKPNHEEV LATGAQRAEL MQSWFEKIIE KLPKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.585 176.600 -0.025 0.000 1.382 3 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 3 E CB 0.000 29.702 29.700 0.003 0.000 0.812 4 S N 1.116 116.792 115.700 -0.039 0.000 2.707 4 S HA 0.546 5.013 4.470 -0.005 0.000 0.303 4 S C -0.549 174.006 174.600 -0.075 0.000 1.132 4 S CA -0.446 57.713 58.200 -0.067 0.000 1.046 4 S CB 1.275 64.439 63.200 -0.060 0.000 1.004 4 S HN 0.720 nan 8.310 nan 0.000 0.483 5 V N 4.109 123.964 119.914 -0.099 0.000 2.461 5 V HA 0.578 4.695 4.120 -0.005 0.000 0.275 5 V C 0.394 176.428 176.094 -0.101 0.000 1.047 5 V CA -0.223 62.025 62.300 -0.086 0.000 0.955 5 V CB 0.674 32.448 31.823 -0.082 0.000 0.988 5 V HN 0.794 nan 8.190 nan 0.000 0.471 6 T N 5.608 120.118 114.554 -0.072 0.000 2.849 6 T HA 0.193 4.540 4.350 -0.005 0.000 0.289 6 T C 1.051 175.702 174.700 -0.081 0.000 1.010 6 T CA 0.733 62.791 62.100 -0.069 0.000 1.161 6 T CB 0.708 69.553 68.868 -0.037 0.000 0.989 6 T HN 1.419 nan 8.240 nan 0.000 0.523 7 A N 4.289 127.038 122.820 -0.118 0.000 2.711 7 A HA 0.159 4.476 4.320 -0.005 0.000 0.242 7 A C 0.920 178.467 177.584 -0.061 0.000 1.607 7 A CA -0.760 51.182 52.037 -0.157 0.000 1.370 7 A CB -0.987 17.859 19.000 -0.257 0.000 0.934 7 A HN 0.860 nan 8.150 nan 0.000 0.628 8 N N -0.896 117.832 118.700 0.046 0.000 2.447 8 N HA 0.271 5.008 4.740 -0.005 0.000 0.271 8 N C 0.625 176.319 175.510 0.308 0.000 1.226 8 N CA -0.886 52.274 53.050 0.184 0.000 0.980 8 N CB 0.235 38.775 38.487 0.088 0.000 1.206 8 N HN 0.003 nan 8.380 nan 0.000 0.558 9 I N -0.259 120.473 120.570 0.271 0.000 2.361 9 I HA -0.182 3.986 4.170 -0.005 0.000 0.251 9 I C 1.459 177.611 176.117 0.059 0.000 1.133 9 I CA 1.566 62.919 61.300 0.090 0.000 1.413 9 I CB -0.535 37.344 38.000 -0.201 0.000 1.073 9 I HN 0.607 nan 8.210 nan 0.000 0.424 10 E N 0.639 120.867 120.200 0.047 0.000 2.015 10 E HA -0.174 4.174 4.350 -0.005 0.000 0.191 10 E C 2.016 178.636 176.600 0.034 0.000 0.991 10 E CA 1.595 58.014 56.400 0.032 0.000 0.802 10 E CB -0.426 29.290 29.700 0.026 0.000 0.759 10 E HN 0.463 nan 8.360 nan 0.000 0.447 11 N N 0.137 118.857 118.700 0.034 0.000 2.120 11 N HA -0.124 4.613 4.740 -0.005 0.000 0.188 11 N C 1.861 177.379 175.510 0.013 0.000 1.024 11 N CA 1.035 54.093 53.050 0.013 0.000 0.852 11 N CB -0.531 37.948 38.487 -0.013 0.000 1.003 11 N HN 0.014 nan 8.380 nan 0.000 0.424 12 V N 1.500 121.443 119.914 0.048 0.000 2.407 12 V HA -0.189 3.928 4.120 -0.005 0.000 0.248 12 V C 2.207 178.303 176.094 0.003 0.000 1.055 12 V CA 1.449 63.785 62.300 0.061 0.000 1.049 12 V CB -0.386 31.564 31.823 0.211 0.000 0.662 12 V HN 0.303 nan 8.190 nan 0.000 0.455 13 K N 0.027 120.396 120.400 -0.052 0.000 2.026 13 K HA -0.186 4.131 4.320 -0.005 0.000 0.208 13 K C 2.276 178.679 176.600 -0.330 0.000 1.048 13 K CA 1.482 57.584 56.287 -0.308 0.000 0.929 13 K CB -0.225 32.141 32.500 -0.223 0.000 0.713 13 K HN 0.406 nan 8.250 nan 0.000 0.439 14 K N 0.498 120.868 120.400 -0.050 0.000 2.020 14 K HA -0.166 4.151 4.320 -0.005 0.000 0.212 14 K C 2.090 178.742 176.600 0.087 0.000 1.050 14 K CA 1.641 57.971 56.287 0.071 0.000 0.929 14 K CB -0.258 32.284 32.500 0.070 0.000 0.714 14 K HN -0.049 nan 8.250 nan 0.000 0.443 15 V N 1.198 121.144 119.914 0.053 0.000 2.295 15 V HA -0.259 3.858 4.120 -0.005 0.000 0.246 15 V C 2.354 178.521 176.094 0.122 0.000 1.049 15 V CA 2.004 64.365 62.300 0.101 0.000 1.024 15 V CB -0.722 31.171 31.823 0.116 0.000 0.648 15 V HN 0.393 nan 8.190 nan 0.000 0.447 16 A N -0.617 122.225 122.820 0.037 0.000 1.865 16 A HA -0.294 4.023 4.320 -0.005 0.000 0.217 16 A C 2.001 179.630 177.584 0.074 0.000 1.191 16 A CA 2.308 54.362 52.037 0.030 0.000 0.623 16 A CB -1.002 17.960 19.000 -0.062 0.000 0.826 16 A HN 0.730 nan 8.150 nan 0.000 0.444 17 H N -2.449 116.673 119.070 0.086 0.000 2.387 17 H HA -0.168 4.385 4.556 -0.005 0.000 0.299 17 H C 2.233 177.590 175.328 0.049 0.000 1.099 17 H CA 1.177 57.256 56.048 0.052 0.000 1.315 17 H CB -0.105 29.685 29.762 0.046 0.000 1.380 17 H HN 0.664 nan 8.280 nan 0.000 0.513 18 H N 1.177 120.325 119.070 0.129 0.000 2.293 18 H HA -0.114 4.438 4.556 -0.006 0.000 0.300 18 H C 2.263 177.606 175.328 0.025 0.000 1.082 18 H CA 1.731 57.819 56.048 0.068 0.000 1.308 18 H CB -0.146 29.653 29.762 0.062 0.000 1.375 18 H HN 0.303 nan 8.280 nan 0.000 0.495 19 I N 1.006 121.699 120.570 0.204 0.000 2.248 19 I HA -0.300 3.867 4.170 -0.005 0.000 0.248 19 I C 2.489 178.548 176.117 -0.097 0.000 1.107 19 I CA 1.320 62.662 61.300 0.070 0.000 1.373 19 I CB -0.288 37.767 38.000 0.092 0.000 1.055 19 I HN 0.337 nan 8.210 nan 0.000 0.418 20 Q N 0.420 120.192 119.800 -0.047 0.000 2.437 20 Q HA -0.132 4.205 4.340 -0.005 0.000 0.210 20 Q C 1.334 177.272 176.000 -0.103 0.000 0.972 20 Q CA 0.831 56.585 55.803 -0.081 0.000 0.903 20 Q CB 0.047 28.793 28.738 0.013 0.000 0.967 20 Q HN 0.434 nan 8.270 nan 0.000 0.486 21 K N -0.187 120.138 120.400 -0.125 0.000 2.437 21 K HA 0.186 4.503 4.320 -0.005 0.000 0.205 21 K C 0.705 177.199 176.600 -0.177 0.000 1.026 21 K CA 0.017 56.209 56.287 -0.157 0.000 1.153 21 K CB 0.717 33.101 32.500 -0.193 0.000 0.863 21 K HN 0.091 nan 8.250 nan 0.000 0.502 22 L N -1.095 120.029 121.223 -0.164 0.000 3.039 22 L HA 0.180 4.517 4.340 -0.005 0.000 0.269 22 L C 0.239 177.019 176.870 -0.151 0.000 1.169 22 L CA -0.063 54.700 54.840 -0.130 0.000 0.986 22 L CB 1.586 43.599 42.059 -0.076 0.000 1.377 22 L HN -0.053 nan 8.230 nan 0.000 0.575 23 T N -1.732 112.692 114.554 -0.218 0.000 2.957 23 T HA 0.196 4.543 4.350 -0.005 0.000 0.336 23 T C 0.090 174.651 174.700 -0.232 0.000 1.462 23 T CA 0.139 62.080 62.100 -0.264 0.000 1.073 23 T CB 1.726 70.276 68.868 -0.529 0.000 1.319 23 T HN -0.035 nan 8.240 nan 0.000 0.485 24 S N 2.769 118.374 115.700 -0.159 0.000 2.578 24 S HA 0.315 4.782 4.470 -0.005 0.000 0.231 24 S C 0.347 174.895 174.600 -0.085 0.000 0.994 24 S CA -0.273 57.861 58.200 -0.110 0.000 0.956 24 S CB -0.510 62.650 63.200 -0.066 0.000 0.870 24 S HN 0.570 nan 8.310 nan 0.000 0.494 25 I N 2.944 123.451 120.570 -0.104 0.000 2.581 25 I HA 0.099 4.266 4.170 -0.005 0.000 0.285 25 I C -0.196 175.922 176.117 0.002 0.000 1.129 25 I CA 0.277 61.571 61.300 -0.011 0.000 1.397 25 I CB 0.891 38.948 38.000 0.094 0.000 1.399 25 I HN 0.055 nan 8.210 nan 0.000 0.537 26 V N 10.083 130.021 119.914 0.040 0.000 2.304 26 V HA 0.249 4.366 4.120 -0.005 0.000 0.262 26 V C -1.844 174.316 176.094 0.111 0.000 1.061 26 V CA -1.559 60.780 62.300 0.065 0.000 0.872 26 V CB 0.316 32.162 31.823 0.039 0.000 1.077 26 V HN 0.605 nan 8.190 nan 0.000 0.480 27 P HA 0.177 nan 4.420 nan 0.000 0.271 27 P C 0.253 177.612 177.300 0.097 0.000 1.216 27 P CA -0.160 63.037 63.100 0.162 0.000 0.776 27 P CB 0.982 32.809 31.700 0.212 0.000 0.881 28 E N 2.119 122.358 120.200 0.065 0.000 2.473 28 E HA 0.195 4.542 4.350 -0.005 0.000 0.204 28 E C 0.252 176.869 176.600 0.028 0.000 0.994 28 E CA 0.088 56.513 56.400 0.041 0.000 0.945 28 E CB 0.252 29.968 29.700 0.027 0.000 0.990 28 E HN 0.407 nan 8.360 nan 0.000 0.493 29 I N 1.623 122.210 120.570 0.029 0.000 2.478 29 I HA 0.376 4.544 4.170 -0.005 0.000 0.287 29 I C -0.113 176.014 176.117 0.017 0.000 1.042 29 I CA -1.082 60.227 61.300 0.014 0.000 1.067 29 I CB 2.163 40.164 38.000 0.001 0.000 1.233 29 I HN -0.037 nan 8.210 nan 0.000 0.431 30 G N 7.016 115.826 108.800 0.017 0.000 2.348 30 G HA2 0.772 4.729 3.960 -0.005 0.000 0.312 30 G HA3 0.772 4.729 3.960 -0.005 0.000 0.312 30 G C -0.676 174.243 174.900 0.033 0.000 1.126 30 G CA -0.402 44.704 45.100 0.010 0.000 0.865 30 G HN 0.497 nan 8.290 nan 0.000 0.474 31 I N 1.954 122.544 120.570 0.034 0.000 2.466 31 I HA 0.338 4.505 4.170 -0.005 0.000 0.289 31 I C -0.522 175.633 176.117 0.063 0.000 1.026 31 I CA -0.655 60.700 61.300 0.091 0.000 1.078 31 I CB 2.365 40.436 38.000 0.119 0.000 1.249 31 I HN 0.202 nan 8.210 nan 0.000 0.429 32 I N 5.110 125.731 120.570 0.085 0.000 2.330 32 I HA 0.244 4.411 4.170 -0.005 0.000 0.286 32 I C -0.203 175.942 176.117 0.046 0.000 1.025 32 I CA -0.481 60.851 61.300 0.054 0.000 1.197 32 I CB 1.339 39.364 38.000 0.042 0.000 1.358 32 I HN 0.571 nan 8.210 nan 0.000 0.467 33 C N 6.083 125.394 119.300 0.019 0.000 2.663 33 C HA 0.405 4.862 4.460 -0.005 0.000 0.398 33 C C 1.271 176.272 174.990 0.018 0.000 1.356 33 C CA -0.032 58.980 59.018 -0.009 0.000 1.629 33 C CB -1.254 26.473 27.740 -0.021 0.000 2.402 33 C HN 0.976 nan 8.230 nan 0.000 0.598 34 G N 2.198 111.007 108.800 0.015 0.000 3.122 34 G HA2 0.512 4.469 3.960 -0.005 0.000 0.180 34 G HA3 0.512 4.469 3.960 -0.005 0.000 0.180 34 G C -0.249 174.674 174.900 0.038 0.000 1.279 34 G CA -0.214 44.923 45.100 0.063 0.000 0.987 34 G HN 0.682 nan 8.290 nan 0.000 0.589 35 S N -0.809 114.934 115.700 0.071 0.000 2.573 35 S HA 0.352 4.820 4.470 -0.005 0.000 0.297 35 S C 1.652 176.278 174.600 0.043 0.000 1.280 35 S CA 1.608 59.847 58.200 0.065 0.000 1.061 35 S CB -0.212 63.046 63.200 0.097 0.000 0.812 35 S HN 2.340 nan 8.310 nan 0.000 0.500 36 G N 3.101 111.920 108.800 0.032 0.000 2.184 36 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.264 36 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.264 36 G C 0.004 174.863 174.900 -0.068 0.000 0.975 36 G CA 0.584 45.702 45.100 0.030 0.000 0.642 36 G HN 0.728 nan 8.290 nan 0.000 0.536 37 L N -0.911 120.251 121.223 -0.102 0.000 2.330 37 L HA 0.734 5.072 4.340 -0.005 0.000 0.271 37 L C 1.309 178.138 176.870 -0.068 0.000 1.013 37 L CA 0.062 54.817 54.840 -0.142 0.000 0.816 37 L CB 1.802 43.736 42.059 -0.210 0.000 1.287 37 L HN 0.590 nan 8.230 nan 0.000 0.435 38 G N 0.783 109.548 108.800 -0.060 0.000 3.675 38 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.206 38 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.206 38 G C 0.820 175.701 174.900 -0.032 0.000 1.086 38 G CA -0.358 44.719 45.100 -0.037 0.000 0.894 38 G HN 0.521 nan 8.290 nan 0.000 0.412 39 K N 0.333 120.715 120.400 -0.030 0.000 2.366 39 K HA 0.300 4.617 4.320 -0.005 0.000 0.198 39 K C 2.254 178.843 176.600 -0.019 0.000 1.044 39 K CA 0.717 56.992 56.287 -0.020 0.000 0.973 39 K CB 0.131 32.623 32.500 -0.014 0.000 0.767 39 K HN 0.286 nan 8.250 nan 0.000 0.475 40 L N 1.462 122.666 121.223 -0.032 0.000 2.081 40 L HA -0.250 4.087 4.340 -0.005 0.000 0.212 40 L C 2.243 179.108 176.870 -0.008 0.000 1.080 40 L CA 1.783 56.610 54.840 -0.022 0.000 0.754 40 L CB -0.455 41.577 42.059 -0.045 0.000 0.893 40 L HN 0.158 nan 8.230 nan 0.000 0.433 41 A N -0.836 121.973 122.820 -0.017 0.000 1.933 41 A HA -0.257 4.060 4.320 -0.005 0.000 0.218 41 A C 1.899 179.481 177.584 -0.004 0.000 1.175 41 A CA 1.983 54.012 52.037 -0.014 0.000 0.628 41 A CB -0.908 18.077 19.000 -0.025 0.000 0.814 41 A HN 0.553 nan 8.150 nan 0.000 0.444 42 D N -0.285 120.112 120.400 -0.004 0.000 2.149 42 D HA -0.064 4.573 4.640 -0.005 0.000 0.198 42 D C 1.991 178.296 176.300 0.009 0.000 0.990 42 D CA 1.487 55.489 54.000 0.002 0.000 0.839 42 D CB -0.476 40.324 40.800 0.000 0.000 0.948 42 D HN 0.447 nan 8.370 nan 0.000 0.460 43 G N 0.072 108.880 108.800 0.012 0.000 2.471 43 G HA2 -0.082 3.875 3.960 -0.005 0.000 0.219 43 G HA3 -0.082 3.875 3.960 -0.005 0.000 0.219 43 G C 0.577 175.491 174.900 0.023 0.000 1.125 43 G CA 0.026 45.139 45.100 0.021 0.000 0.775 43 G HN 0.160 nan 8.290 nan 0.000 0.548 44 V N 1.640 121.566 119.914 0.020 0.000 2.529 44 V HA 0.190 4.307 4.120 -0.005 0.000 0.292 44 V C 0.142 176.252 176.094 0.027 0.000 1.028 44 V CA 0.157 62.472 62.300 0.025 0.000 1.074 44 V CB 0.877 32.712 31.823 0.020 0.000 0.958 44 V HN 0.241 nan 8.190 nan 0.000 0.481 45 K N 2.827 123.245 120.400 0.031 0.000 2.267 45 K HA 0.490 4.807 4.320 -0.005 0.000 0.246 45 K C -0.313 176.308 176.600 0.035 0.000 0.954 45 K CA -0.880 55.424 56.287 0.029 0.000 0.824 45 K CB 1.389 33.905 32.500 0.026 0.000 1.167 45 K HN 0.616 nan 8.250 nan 0.000 0.431 46 D N 1.097 121.516 120.400 0.031 0.000 2.772 46 D HA -0.180 4.457 4.640 -0.005 0.000 0.233 46 D C -0.607 175.721 176.300 0.047 0.000 1.143 46 D CA 1.165 55.185 54.000 0.033 0.000 0.700 46 D CB -0.949 39.871 40.800 0.032 0.000 1.076 46 D HN 0.560 nan 8.370 nan 0.000 0.430 47 K N 0.228 120.656 120.400 0.047 0.000 2.172 47 K HA 0.552 4.869 4.320 -0.005 0.000 0.276 47 K C -0.321 176.319 176.600 0.067 0.000 1.013 47 K CA -0.893 55.433 56.287 0.065 0.000 0.913 47 K CB 1.638 34.167 32.500 0.048 0.000 1.055 47 K HN 0.154 nan 8.250 nan 0.000 0.461 48 I N 1.841 122.476 120.570 0.107 0.000 2.389 48 I HA 0.215 4.382 4.170 -0.005 0.000 0.288 48 I C -1.136 175.059 176.117 0.130 0.000 0.999 48 I CA -0.037 61.323 61.300 0.101 0.000 1.129 48 I CB 2.036 40.090 38.000 0.090 0.000 1.288 48 I HN 0.716 nan 8.210 nan 0.000 0.444 49 T N 8.432 123.030 114.554 0.073 0.000 2.771 49 T HA 0.547 4.894 4.350 -0.005 0.000 0.291 49 T C 0.039 174.775 174.700 0.060 0.000 0.954 49 T CA 0.005 62.135 62.100 0.050 0.000 1.045 49 T CB 0.310 69.180 68.868 0.004 0.000 0.917 49 T HN 0.398 nan 8.240 nan 0.000 0.484 50 I N 6.007 126.621 120.570 0.074 0.000 2.437 50 I HA 0.285 4.452 4.170 -0.005 0.000 0.279 50 I C -2.406 173.718 176.117 0.011 0.000 1.028 50 I CA -2.657 58.688 61.300 0.074 0.000 1.142 50 I CB 1.855 39.948 38.000 0.156 0.000 1.266 50 I HN 0.297 nan 8.210 nan 0.000 0.461 51 P HA -0.003 nan 4.420 nan 0.000 0.268 51 P C 0.208 177.532 177.300 0.040 0.000 1.205 51 P CA -0.027 63.037 63.100 -0.061 0.000 0.771 51 P CB 0.370 32.056 31.700 -0.023 0.000 0.858 52 Y N 1.242 121.523 120.300 -0.032 0.000 2.193 52 Y HA -0.221 4.325 4.550 -0.006 0.000 0.285 52 Y C 2.511 178.435 175.900 0.039 0.000 1.166 52 Y CA 1.926 60.018 58.100 -0.014 0.000 1.181 52 Y CB -2.364 36.223 38.460 0.212 0.000 0.976 52 Y HN 0.378 nan 8.280 nan 0.000 0.520 53 T N -1.598 113.075 114.554 0.198 0.000 2.822 53 T HA -0.276 4.071 4.350 -0.005 0.000 0.270 53 T C 1.740 176.488 174.700 0.080 0.000 1.064 53 T CA 1.773 63.948 62.100 0.125 0.000 1.131 53 T CB -0.280 68.638 68.868 0.084 0.000 0.858 53 T HN 0.307 nan 8.240 nan 0.000 0.483 54 K N 0.609 121.051 120.400 0.070 0.000 2.426 54 K HA 0.282 4.599 4.320 -0.005 0.000 0.193 54 K C 0.050 176.649 176.600 -0.001 0.000 1.028 54 K CA -0.005 56.318 56.287 0.059 0.000 1.047 54 K CB 0.006 32.555 32.500 0.082 0.000 0.821 54 K HN 0.470 nan 8.250 nan 0.000 0.513 55 I N 3.151 123.694 120.570 -0.044 0.000 2.330 55 I HA 0.281 4.448 4.170 -0.005 0.000 0.286 55 I C -2.376 173.657 176.117 -0.140 0.000 1.025 55 I CA -2.862 58.333 61.300 -0.175 0.000 1.197 55 I CB 1.311 39.229 38.000 -0.137 0.000 1.358 55 I HN -0.123 nan 8.210 nan 0.000 0.467 56 P HA 0.068 nan 4.420 nan 0.000 0.264 56 P C 0.042 177.308 177.300 -0.057 0.000 1.193 56 P CA 0.342 63.347 63.100 -0.157 0.000 0.763 56 P CB 0.303 31.883 31.700 -0.200 0.000 0.810 57 N N -0.610 118.078 118.700 -0.020 0.000 2.936 57 N HA -0.229 4.508 4.740 -0.005 0.000 0.236 57 N C -0.214 175.266 175.510 -0.050 0.000 0.930 57 N CA 0.815 53.845 53.050 -0.033 0.000 0.966 57 N CB -1.860 36.605 38.487 -0.036 0.000 1.090 57 N HN 0.405 nan 8.380 nan 0.000 0.592 58 F N 2.436 122.296 119.950 -0.150 0.000 2.399 58 F HA 0.350 4.872 4.527 -0.009 0.000 0.342 58 F C -1.641 174.006 175.800 -0.254 0.000 1.106 58 F CA -1.627 56.243 58.000 -0.217 0.000 1.196 58 F CB 0.714 39.606 39.000 -0.180 0.000 1.163 58 F HN -0.164 nan 8.300 nan 0.000 0.547 59 P HA 0.012 nan 4.420 nan 0.000 0.267 59 P C -1.430 175.836 177.300 -0.056 0.000 1.200 59 P CA 0.063 62.754 63.100 -0.682 0.000 0.772 59 P CB 0.447 31.079 31.700 -1.781 0.000 0.855 60 Q N 0.845 120.761 119.800 0.194 0.000 2.333 60 Q HA 0.583 4.920 4.340 -0.005 0.000 0.267 60 Q C -0.368 175.939 176.000 0.512 0.000 1.012 60 Q CA -0.168 55.882 55.803 0.411 0.000 0.824 60 Q CB 2.259 31.153 28.738 0.259 0.000 1.290 60 Q HN 0.309 nan 8.270 nan 0.000 0.449 61 T N -0.110 114.708 114.554 0.441 0.000 2.916 61 T HA 0.618 4.965 4.350 -0.005 0.000 0.305 61 T C 0.091 174.869 174.700 0.129 0.000 1.119 61 T CA 0.264 62.498 62.100 0.224 0.000 1.008 61 T CB 1.154 69.890 68.868 -0.220 0.000 1.129 61 T HN 0.794 nan 8.240 nan 0.000 0.480 67 S N 1.202 116.880 115.700 -0.037 0.000 2.560 67 S HA 0.480 4.947 4.470 -0.005 0.000 0.284 67 S C 1.353 175.819 174.600 -0.224 0.000 1.327 67 S CA 0.434 58.604 58.200 -0.051 0.000 1.055 67 S CB 0.421 63.622 63.200 0.001 0.000 0.868 67 S HN 1.716 nan 8.310 nan 0.000 0.506 68 G N 3.071 111.651 108.800 -0.367 0.000 2.732 68 G HA2 0.249 4.206 3.960 -0.005 0.000 0.244 68 G HA3 0.249 4.206 3.960 -0.005 0.000 0.244 68 G C -0.445 173.579 174.900 -1.460 0.000 1.226 68 G CA -0.478 44.064 45.100 -0.930 0.000 0.860 68 G HN 0.850 nan 8.290 nan 0.000 0.583 69 N N -0.762 117.236 118.700 -1.170 0.000 2.264 69 N HA 0.252 4.990 4.740 -0.005 0.000 0.288 69 N C -1.430 173.946 175.510 -0.222 0.000 1.094 69 N CA -0.733 51.947 53.050 -0.617 0.000 0.817 69 N CB 2.227 40.544 38.487 -0.283 0.000 1.604 69 N HN 0.139 nan 8.380 nan 0.000 0.473 70 L N 2.122 123.338 121.223 -0.011 0.000 2.281 70 L HA 0.468 4.805 4.340 -0.005 0.000 0.285 70 L C -0.005 176.793 176.870 -0.120 0.000 1.074 70 L CA -0.074 54.732 54.840 -0.058 0.000 0.817 70 L CB 0.020 42.063 42.059 -0.027 0.000 1.168 70 L HN 0.448 nan 8.230 nan 0.000 0.434 71 I N 4.851 125.282 120.570 -0.233 0.000 2.354 71 I HA 0.296 4.463 4.170 -0.005 0.000 0.286 71 I C -0.485 175.483 176.117 -0.247 0.000 1.007 71 I CA -0.381 60.840 61.300 -0.133 0.000 1.167 71 I CB 0.706 38.658 38.000 -0.080 0.000 1.320 71 I HN 0.319 nan 8.210 nan 0.000 0.458 72 F N 3.774 123.730 119.950 0.010 0.000 2.440 72 F HA 0.859 5.379 4.527 -0.011 0.000 0.328 72 F C 1.002 176.810 175.800 0.013 0.000 1.070 72 F CA -0.019 57.990 58.000 0.015 0.000 1.011 72 F CB 1.898 40.905 39.000 0.013 0.000 1.226 72 F HN 0.565 nan 8.300 nan 0.000 0.491 73 G N 0.216 109.140 108.800 0.207 0.000 2.356 73 G HA2 0.327 4.284 3.960 -0.005 0.000 0.266 73 G HA3 0.327 4.284 3.960 -0.005 0.000 0.266 73 G C -1.659 173.292 174.900 0.086 0.000 1.312 73 G CA -0.883 44.289 45.100 0.120 0.000 0.922 73 G HN 0.568 nan 8.290 nan 0.000 0.480 74 T N 0.425 115.014 114.554 0.059 0.000 2.829 74 T HA 0.664 5.011 4.350 -0.005 0.000 0.280 74 T C -1.219 173.504 174.700 0.038 0.000 0.999 74 T CA -0.293 61.835 62.100 0.046 0.000 0.983 74 T CB 1.887 70.777 68.868 0.038 0.000 0.968 74 T HN 0.827 nan 8.240 nan 0.000 0.446 75 L N 2.701 123.945 121.223 0.035 0.000 2.439 75 L HA 0.506 4.843 4.340 -0.005 0.000 0.270 75 L C 0.217 177.104 176.870 0.029 0.000 0.972 75 L CA 0.131 54.991 54.840 0.035 0.000 0.836 75 L CB 1.484 43.568 42.059 0.040 0.000 1.255 75 L HN 0.838 nan 8.230 nan 0.000 0.404 76 S N 3.447 119.165 115.700 0.029 0.000 3.549 76 S HA -0.130 4.337 4.470 -0.005 0.000 0.366 76 S C 1.148 175.758 174.600 0.016 0.000 1.012 76 S CA 1.360 59.575 58.200 0.024 0.000 1.141 76 S CB -1.820 61.393 63.200 0.022 0.000 0.910 76 S HN 1.926 nan 8.310 nan 0.000 0.471 77 G N -0.420 108.391 108.800 0.018 0.000 2.162 77 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.260 77 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.260 77 G C -0.083 174.826 174.900 0.015 0.000 0.976 77 G CA 0.402 45.511 45.100 0.015 0.000 0.655 77 G HN 0.636 nan 8.290 nan 0.000 0.533 78 R N -0.208 120.302 120.500 0.017 0.000 2.740 78 R HA 0.518 4.856 4.340 -0.005 0.000 0.282 78 R C -0.198 176.120 176.300 0.031 0.000 0.969 78 R CA -1.033 55.078 56.100 0.017 0.000 0.918 78 R CB 1.056 31.360 30.300 0.006 0.000 1.175 78 R HN 0.040 nan 8.270 nan 0.000 0.464 79 K N 2.052 122.475 120.400 0.039 0.000 2.339 79 K HA 0.249 4.566 4.320 -0.005 0.000 0.286 79 K C 0.281 176.921 176.600 0.066 0.000 1.050 79 K CA -0.237 56.088 56.287 0.063 0.000 0.956 79 K CB 0.755 33.299 32.500 0.073 0.000 0.990 79 K HN 0.521 nan 8.250 nan 0.000 0.475 80 V N -0.444 119.512 119.914 0.070 0.000 3.001 80 V HA 0.652 4.769 4.120 -0.005 0.000 0.314 80 V C -0.582 175.511 176.094 -0.002 0.000 1.099 80 V CA -1.115 61.207 62.300 0.036 0.000 0.989 80 V CB 2.161 33.996 31.823 0.020 0.000 1.040 80 V HN 0.354 nan 8.190 nan 0.000 0.434 81 V N 3.401 123.254 119.914 -0.102 0.000 2.540 81 V HA 0.758 4.875 4.120 -0.005 0.000 0.302 81 V C -0.765 175.181 176.094 -0.247 0.000 1.035 81 V CA -0.276 61.783 62.300 -0.402 0.000 0.873 81 V CB 1.920 33.392 31.823 -0.583 0.000 0.992 81 V HN 0.919 nan 8.190 nan 0.000 0.428 82 V N 7.997 127.752 119.914 -0.264 0.000 2.384 82 V HA 0.446 4.563 4.120 -0.005 0.000 0.287 82 V C 0.106 176.139 176.094 -0.102 0.000 1.020 82 V CA -0.442 61.786 62.300 -0.120 0.000 0.850 82 V CB 1.591 33.368 31.823 -0.076 0.000 0.987 82 V HN 0.964 nan 8.190 nan 0.000 0.436 83 M N 5.168 124.757 119.600 -0.019 0.000 2.077 83 M HA 0.379 4.856 4.480 -0.005 0.000 0.348 83 M C -0.244 176.096 176.300 0.066 0.000 1.252 83 M CA -0.033 55.316 55.300 0.081 0.000 1.096 83 M CB 0.415 33.089 32.600 0.122 0.000 1.568 83 M HN 0.771 nan 8.290 nan 0.000 0.456 84 Q N 4.805 124.629 119.800 0.039 0.000 2.425 84 Q HA 0.573 4.910 4.340 -0.005 0.000 0.254 84 Q C -0.911 175.040 176.000 -0.082 0.000 1.032 84 Q CA -0.216 55.562 55.803 -0.042 0.000 0.798 84 Q CB 1.242 29.922 28.738 -0.097 0.000 1.210 84 Q HN 1.031 nan 8.270 nan 0.000 0.491 85 G N 3.618 112.389 108.800 -0.048 0.000 3.393 85 G HA2 -0.102 3.855 3.960 -0.005 0.000 0.676 85 G HA3 -0.102 3.855 3.960 -0.005 0.000 0.676 85 G C -1.194 173.578 174.900 -0.213 0.000 1.224 85 G CA -0.896 44.140 45.100 -0.106 0.000 1.109 85 G HN 0.595 nan 8.290 nan 0.000 0.519 86 R N 0.150 120.392 120.500 -0.431 0.000 2.828 86 R HA 0.789 5.126 4.340 -0.005 0.000 0.264 86 R C -0.716 174.930 176.300 -1.090 0.000 1.022 86 R CA -0.890 54.832 56.100 -0.630 0.000 1.021 86 R CB 1.252 31.237 30.300 -0.525 0.000 1.163 86 R HN 0.327 nan 8.270 nan 0.000 0.494 87 F N 0.934 120.535 119.950 -0.582 0.000 2.382 87 F HA 0.331 4.853 4.527 -0.007 0.000 0.361 87 F C -0.067 175.471 175.800 -0.436 0.000 1.109 87 F CA -0.667 56.942 58.000 -0.651 0.000 1.031 87 F CB 1.062 39.537 39.000 -0.875 0.000 1.234 87 F HN 0.348 nan 8.300 nan 0.000 0.445 88 H N 3.159 122.222 119.070 -0.011 0.000 2.473 88 H HA 0.265 4.818 4.556 -0.005 0.000 0.327 88 H C 1.019 176.187 175.328 -0.267 0.000 1.105 88 H CA -0.825 55.018 56.048 -0.341 0.000 1.280 88 H CB 1.399 30.538 29.762 -1.040 0.000 1.450 88 H HN 0.516 nan 8.280 nan 0.000 0.492 89 M N 1.950 121.511 119.600 -0.065 0.000 2.279 89 M HA -0.137 4.340 4.480 -0.005 0.000 0.264 89 M C 1.498 177.795 176.300 -0.005 0.000 1.062 89 M CA 1.252 56.563 55.300 0.018 0.000 1.099 89 M CB -0.777 31.868 32.600 0.075 0.000 1.394 89 M HN 0.768 nan 8.290 nan 0.000 0.426 90 Y N 0.125 120.490 120.300 0.109 0.000 2.497 90 Y HA 0.017 4.564 4.550 -0.004 0.000 0.292 90 Y C 1.664 177.561 175.900 -0.005 0.000 1.137 90 Y CA 0.427 58.542 58.100 0.026 0.000 1.285 90 Y CB -1.257 37.191 38.460 -0.021 0.000 0.991 90 Y HN 0.149 nan 8.280 nan 0.000 0.556 91 E N 0.639 120.811 120.200 -0.047 0.000 2.427 91 E HA 0.087 4.434 4.350 -0.005 0.000 0.196 91 E C 1.853 178.299 176.600 -0.256 0.000 1.028 91 E CA 0.846 57.186 56.400 -0.100 0.000 0.864 91 E CB -0.200 29.379 29.700 -0.202 0.000 0.813 91 E HN 0.728 nan 8.360 nan 0.000 0.514 92 G N 0.475 109.174 108.800 -0.169 0.000 2.179 92 G HA2 -0.257 3.701 3.960 -0.005 0.000 0.220 92 G HA3 -0.257 3.701 3.960 -0.005 0.000 0.220 92 G C -0.093 174.716 174.900 -0.152 0.000 0.990 92 G CA -0.142 44.867 45.100 -0.153 0.000 0.646 92 G HN 0.159 nan 8.290 nan 0.000 0.517 93 Y N 2.490 122.784 120.300 -0.009 0.000 2.597 93 Y HA 0.401 4.950 4.550 -0.003 0.000 0.336 93 Y C 1.551 177.420 175.900 -0.050 0.000 1.216 93 Y CA 0.176 58.262 58.100 -0.024 0.000 1.463 93 Y CB 0.633 39.094 38.460 0.002 0.000 1.303 93 Y HN 0.424 nan 8.280 nan 0.000 0.576 94 S N 1.455 117.219 115.700 0.106 0.000 2.645 94 S HA 0.145 4.613 4.470 -0.005 0.000 0.266 94 S C 0.952 175.536 174.600 -0.026 0.000 1.258 94 S CA -0.766 57.442 58.200 0.013 0.000 0.990 94 S CB 0.770 63.956 63.200 -0.024 0.000 0.967 94 S HN 0.689 nan 8.310 nan 0.000 0.556 95 N N 1.551 120.226 118.700 -0.043 0.000 2.104 95 N HA -0.132 4.605 4.740 -0.005 0.000 0.190 95 N C 1.092 176.523 175.510 -0.132 0.000 1.024 95 N CA 1.570 54.578 53.050 -0.070 0.000 0.853 95 N CB -0.756 37.696 38.487 -0.059 0.000 1.008 95 N HN 0.667 nan 8.380 nan 0.000 0.424 96 D N 0.129 120.446 120.400 -0.139 0.000 2.144 96 D HA -0.075 4.562 4.640 -0.005 0.000 0.199 96 D C 1.602 177.733 176.300 -0.282 0.000 0.984 96 D CA 1.035 54.922 54.000 -0.189 0.000 0.834 96 D CB -0.305 40.404 40.800 -0.151 0.000 0.955 96 D HN 0.240 nan 8.370 nan 0.000 0.465 97 T N 0.493 114.872 114.554 -0.292 0.000 2.746 97 T HA -0.080 4.267 4.350 -0.005 0.000 0.267 97 T C 2.229 176.554 174.700 -0.625 0.000 1.039 97 T CA 0.674 62.474 62.100 -0.500 0.000 1.142 97 T CB -0.089 68.535 68.868 -0.407 0.000 0.866 97 T HN -0.025 nan 8.240 nan 0.000 0.444 98 V N 1.506 121.194 119.914 -0.376 0.000 2.379 98 V HA -0.059 4.058 4.120 -0.005 0.000 0.245 98 V C 2.854 178.769 176.094 -0.299 0.000 1.044 98 V CA 1.513 63.634 62.300 -0.298 0.000 1.036 98 V CB -1.130 30.607 31.823 -0.144 0.000 0.664 98 V HN 0.489 nan 8.190 nan 0.000 0.453 99 A N -0.154 122.499 122.820 -0.278 0.000 1.933 99 A HA -0.178 4.139 4.320 -0.005 0.000 0.218 99 A C 2.226 179.604 177.584 -0.343 0.000 1.175 99 A CA 1.998 53.867 52.037 -0.279 0.000 0.628 99 A CB -0.528 18.316 19.000 -0.261 0.000 0.814 99 A HN 0.500 nan 8.150 nan 0.000 0.444 100 L N 0.016 120.999 121.223 -0.401 0.000 2.017 100 L HA -0.069 4.268 4.340 -0.005 0.000 0.208 100 L C -0.770 175.872 176.870 -0.380 0.000 1.073 100 L CA 1.932 56.527 54.840 -0.409 0.000 0.745 100 L CB -0.772 41.017 42.059 -0.449 0.000 0.894 100 L HN 0.195 nan 8.230 nan 0.000 0.432 101 P HA -0.170 nan 4.420 nan 0.000 0.216 101 P C 1.806 179.049 177.300 -0.095 0.000 1.150 101 P CA 1.352 64.292 63.100 -0.267 0.000 0.837 101 P CB -0.107 31.401 31.700 -0.320 0.000 0.786 102 I N -0.531 119.948 120.570 -0.152 0.000 2.202 102 I HA -0.165 4.002 4.170 -0.005 0.000 0.242 102 I C 2.282 178.335 176.117 -0.107 0.000 1.091 102 I CA 1.573 62.811 61.300 -0.104 0.000 1.368 102 I CB -1.343 36.583 38.000 -0.124 0.000 1.058 102 I HN 0.009 nan 8.210 nan 0.000 0.410 103 R N 0.134 120.501 120.500 -0.222 0.000 2.115 103 R HA -0.076 4.262 4.340 -0.005 0.000 0.230 103 R C 2.369 178.644 176.300 -0.042 0.000 1.111 103 R CA 0.776 56.706 56.100 -0.283 0.000 0.976 103 R CB -0.314 29.479 30.300 -0.846 0.000 0.870 103 R HN 0.192 nan 8.270 nan 0.000 0.445 104 V N 1.383 121.281 119.914 -0.027 0.000 2.295 104 V HA -0.293 3.824 4.120 -0.005 0.000 0.246 104 V C 2.334 178.494 176.094 0.110 0.000 1.049 104 V CA 1.810 64.157 62.300 0.079 0.000 1.024 104 V CB -0.333 31.582 31.823 0.153 0.000 0.648 104 V HN 0.332 nan 8.190 nan 0.000 0.447 105 M N -0.532 119.122 119.600 0.090 0.000 2.108 105 M HA -0.255 4.222 4.480 -0.005 0.000 0.261 105 M C 2.299 178.654 176.300 0.091 0.000 1.066 105 M CA 2.179 57.536 55.300 0.094 0.000 1.107 105 M CB -0.476 32.158 32.600 0.056 0.000 1.356 105 M HN 0.216 nan 8.290 nan 0.000 0.406 106 K N 1.174 121.625 120.400 0.084 0.000 2.009 106 K HA -0.119 4.198 4.320 -0.005 0.000 0.210 106 K C 1.580 178.248 176.600 0.113 0.000 1.049 106 K CA 1.636 57.986 56.287 0.105 0.000 0.929 106 K CB -0.579 32.016 32.500 0.158 0.000 0.714 106 K HN 0.312 nan 8.250 nan 0.000 0.440 107 L N 0.393 121.697 121.223 0.135 0.000 2.131 107 L HA -0.128 4.210 4.340 -0.005 0.000 0.210 107 L C 2.217 179.137 176.870 0.084 0.000 1.092 107 L CA 0.974 55.873 54.840 0.099 0.000 0.759 107 L CB -0.448 41.659 42.059 0.080 0.000 0.903 107 L HN 0.225 nan 8.230 nan 0.000 0.435 108 L N -0.390 120.897 121.223 0.106 0.000 2.465 108 L HA -0.000 4.337 4.340 -0.005 0.000 0.224 108 L C 1.446 178.380 176.870 0.106 0.000 1.145 108 L CA 0.826 55.739 54.840 0.121 0.000 0.834 108 L CB -0.327 41.850 42.059 0.196 0.000 0.944 108 L HN 0.549 nan 8.230 nan 0.000 0.451 109 G N -0.773 108.080 108.800 0.088 0.000 2.175 109 G HA2 -0.203 3.755 3.960 -0.005 0.000 0.182 109 G HA3 -0.203 3.755 3.960 -0.005 0.000 0.182 109 G C 0.138 175.076 174.900 0.063 0.000 1.003 109 G CA -0.296 44.845 45.100 0.068 0.000 0.666 109 G HN 0.005 nan 8.290 nan 0.000 0.506 110 V N 1.913 121.869 119.914 0.070 0.000 2.529 110 V HA 0.238 4.355 4.120 -0.005 0.000 0.292 110 V C 1.358 177.473 176.094 0.035 0.000 1.028 110 V CA 0.639 62.971 62.300 0.053 0.000 1.074 110 V CB 1.339 33.194 31.823 0.052 0.000 0.958 110 V HN 0.273 nan 8.190 nan 0.000 0.481 111 K N 4.475 124.888 120.400 0.023 0.000 2.335 111 K HA 0.407 4.724 4.320 -0.005 0.000 0.195 111 K C 0.109 176.710 176.600 0.002 0.000 1.058 111 K CA 0.618 56.912 56.287 0.011 0.000 0.988 111 K CB 0.771 33.274 32.500 0.005 0.000 0.880 111 K HN 0.515 nan 8.250 nan 0.000 0.513 112 I N 1.770 122.340 120.570 0.000 0.000 2.499 112 I HA 0.203 4.370 4.170 -0.005 0.000 0.288 112 I C -1.299 174.820 176.117 0.003 0.000 1.048 112 I CA -1.161 60.134 61.300 -0.007 0.000 1.062 112 I CB 2.302 40.285 38.000 -0.029 0.000 1.238 112 I HN -0.186 nan 8.210 nan 0.000 0.426 113 L N 7.706 128.935 121.223 0.009 0.000 2.296 113 L HA 0.614 4.951 4.340 -0.005 0.000 0.286 113 L C -0.880 176.018 176.870 0.048 0.000 1.023 113 L CA -0.010 54.843 54.840 0.021 0.000 0.812 113 L CB 1.126 43.188 42.059 0.005 0.000 1.223 113 L HN 0.523 nan 8.230 nan 0.000 0.421 114 M N 6.012 125.657 119.600 0.076 0.000 2.294 114 M HA 0.582 5.059 4.480 -0.005 0.000 0.335 114 M C -1.091 175.336 176.300 0.212 0.000 1.079 114 M CA -0.745 54.635 55.300 0.134 0.000 0.982 114 M CB 2.077 34.705 32.600 0.046 0.000 1.651 114 M HN 0.462 nan 8.290 nan 0.000 0.437 115 V N 2.838 122.851 119.914 0.164 0.000 2.841 115 V HA 0.816 4.933 4.120 -0.005 0.000 0.310 115 V C -0.882 175.301 176.094 0.148 0.000 1.090 115 V CA -0.254 62.133 62.300 0.145 0.000 0.930 115 V CB 2.490 34.335 31.823 0.036 0.000 1.014 115 V HN 0.990 nan 8.190 nan 0.000 0.425 116 S N 4.404 120.178 115.700 0.123 0.000 2.607 116 S HA 0.882 5.349 4.470 -0.005 0.000 0.303 116 S C -0.792 173.846 174.600 0.064 0.000 1.086 116 S CA -0.644 57.606 58.200 0.083 0.000 0.995 116 S CB 1.962 65.156 63.200 -0.009 0.000 1.084 116 S HN 1.361 nan 8.310 nan 0.000 0.507 117 N N -0.391 118.363 118.700 0.089 0.000 2.825 117 N HA 0.659 5.396 4.740 -0.005 0.000 0.253 117 N C -1.393 174.214 175.510 0.163 0.000 1.426 117 N CA -0.886 52.240 53.050 0.126 0.000 0.851 117 N CB 1.078 39.636 38.487 0.119 0.000 1.470 117 N HN 0.921 nan 8.380 nan 0.000 0.517 118 A N -0.397 122.526 122.820 0.172 0.000 2.309 118 A HA 0.870 5.187 4.320 -0.005 0.000 0.298 118 A C -0.333 177.369 177.584 0.197 0.000 1.165 118 A CA -0.092 52.043 52.037 0.163 0.000 0.821 118 A CB -0.059 19.026 19.000 0.141 0.000 1.102 118 A HN 1.084 nan 8.150 nan 0.000 0.500 119 A N 1.429 124.350 122.820 0.168 0.000 2.515 119 A HA 0.815 5.132 4.320 -0.005 0.000 0.296 119 A C 0.216 177.841 177.584 0.068 0.000 1.094 119 A CA -0.123 51.999 52.037 0.141 0.000 0.718 119 A CB 1.189 20.296 19.000 0.178 0.000 1.307 119 A HN 1.790 nan 8.150 nan 0.000 0.408 120 G N -0.159 108.660 108.800 0.032 0.000 2.390 120 G HA2 0.492 4.450 3.960 -0.005 0.000 0.270 120 G HA3 0.492 4.450 3.960 -0.005 0.000 0.270 120 G C 0.371 175.255 174.900 -0.027 0.000 1.211 120 G CA 0.236 45.332 45.100 -0.007 0.000 0.842 120 G HN 1.270 nan 8.290 nan 0.000 0.519 121 G N 1.323 110.099 108.800 -0.039 0.000 2.391 121 G HA2 0.380 4.337 3.960 -0.005 0.000 0.305 121 G HA3 0.380 4.337 3.960 -0.005 0.000 0.305 121 G C 0.882 175.751 174.900 -0.052 0.000 1.072 121 G CA -0.500 44.570 45.100 -0.050 0.000 1.016 121 G HN 0.533 nan 8.290 nan 0.000 0.418 122 L N 2.407 123.601 121.223 -0.048 0.000 2.084 122 L HA 0.062 4.399 4.340 -0.005 0.000 0.202 122 L C 1.680 178.527 176.870 -0.039 0.000 1.074 122 L CA 0.015 54.831 54.840 -0.041 0.000 0.757 122 L CB -0.210 41.827 42.059 -0.038 0.000 0.918 122 L HN 0.453 nan 8.230 nan 0.000 0.444 123 N N 1.284 119.959 118.700 -0.041 0.000 2.359 123 N HA -0.115 4.622 4.740 -0.005 0.000 0.261 123 N C 0.703 176.183 175.510 -0.050 0.000 1.267 123 N CA 0.300 53.327 53.050 -0.039 0.000 0.864 123 N CB 0.775 39.236 38.487 -0.043 0.000 1.063 123 N HN 0.066 nan 8.380 nan 0.000 0.474 124 R N 1.671 122.150 120.500 -0.034 0.000 2.316 124 R HA -0.045 4.292 4.340 -0.005 0.000 0.202 124 R C 1.468 177.748 176.300 -0.034 0.000 1.029 124 R CA 0.570 56.651 56.100 -0.032 0.000 1.018 124 R CB -0.521 29.767 30.300 -0.019 0.000 0.888 124 R HN 0.701 nan 8.270 nan 0.000 0.471 125 S N -0.608 115.068 115.700 -0.039 0.000 2.548 125 S HA 0.139 4.606 4.470 -0.005 0.000 0.215 125 S C 0.931 175.480 174.600 -0.086 0.000 0.976 125 S CA -0.316 57.869 58.200 -0.024 0.000 0.908 125 S CB 0.029 63.243 63.200 0.024 0.000 0.781 125 S HN 0.076 nan 8.310 nan 0.000 0.519 126 L N 2.143 123.272 121.223 -0.157 0.000 2.380 126 L HA 0.380 4.717 4.340 -0.005 0.000 0.273 126 L C 0.236 177.029 176.870 -0.129 0.000 1.138 126 L CA -0.138 54.556 54.840 -0.242 0.000 0.832 126 L CB 0.679 42.605 42.059 -0.223 0.000 1.124 126 L HN 0.142 nan 8.230 nan 0.000 0.454 127 K N 2.490 122.824 120.400 -0.110 0.000 2.156 127 K HA 0.410 4.727 4.320 -0.005 0.000 0.250 127 K C -0.705 175.847 176.600 -0.081 0.000 0.955 127 K CA -1.177 55.070 56.287 -0.067 0.000 0.855 127 K CB 2.063 34.544 32.500 -0.031 0.000 1.101 127 K HN 0.238 nan 8.250 nan 0.000 0.434 128 L N 1.568 122.747 121.223 -0.074 0.000 2.593 128 L HA -0.037 4.300 4.340 -0.005 0.000 0.287 128 L C 1.151 177.957 176.870 -0.107 0.000 1.243 128 L CA 2.138 56.929 54.840 -0.082 0.000 0.890 128 L CB -0.128 41.889 42.059 -0.071 0.000 1.134 128 L HN 0.982 nan 8.230 nan 0.000 0.502 129 G N 2.075 110.793 108.800 -0.136 0.000 2.179 129 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.260 129 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.260 129 G C 0.254 174.932 174.900 -0.370 0.000 0.977 129 G CA 0.232 45.197 45.100 -0.225 0.000 0.641 129 G HN 0.691 nan 8.290 nan 0.000 0.533 130 D N -0.163 120.098 120.400 -0.231 0.000 2.382 130 D HA 0.467 5.104 4.640 -0.005 0.000 0.240 130 D C 0.481 176.661 176.300 -0.199 0.000 1.146 130 D CA 0.269 54.161 54.000 -0.179 0.000 0.897 130 D CB 0.203 40.980 40.800 -0.038 0.000 1.197 130 D HN 0.184 nan 8.370 nan 0.000 0.432 131 F N 0.268 120.353 119.950 0.225 0.000 2.404 131 F HA 0.327 4.854 4.527 -0.000 0.000 0.354 131 F C 0.208 176.207 175.800 0.332 0.000 1.122 131 F CA -0.941 57.246 58.000 0.312 0.000 1.080 131 F CB 1.270 40.530 39.000 0.434 0.000 1.131 131 F HN -0.128 nan 8.300 nan 0.000 0.471 132 V N 5.666 125.848 119.914 0.448 0.000 2.293 132 V HA 0.263 4.380 4.120 -0.005 0.000 0.275 132 V C 0.289 176.540 176.094 0.262 0.000 1.021 132 V CA -0.798 61.695 62.300 0.322 0.000 0.815 132 V CB 0.790 32.725 31.823 0.187 0.000 1.025 132 V HN 0.578 nan 8.190 nan 0.000 0.448 133 I N 5.215 125.957 120.570 0.287 0.000 2.741 133 I HA -0.014 4.153 4.170 -0.005 0.000 0.288 133 I C 0.048 176.147 176.117 -0.030 0.000 1.192 133 I CA -0.056 61.307 61.300 0.104 0.000 1.426 133 I CB 0.437 38.581 38.000 0.241 0.000 1.367 133 I HN 0.365 nan 8.210 nan 0.000 0.563 134 L N 8.411 129.499 121.223 -0.225 0.000 2.418 134 L HA 0.030 4.368 4.340 -0.005 0.000 0.274 134 L C 1.306 177.897 176.870 -0.465 0.000 1.135 134 L CA 0.653 55.223 54.840 -0.450 0.000 0.870 134 L CB 0.338 41.873 42.059 -0.872 0.000 1.154 134 L HN 0.604 nan 8.230 nan 0.000 0.462 135 K N 0.050 120.277 120.400 -0.287 0.000 2.380 135 K HA 0.351 4.668 4.320 -0.005 0.000 0.198 135 K C -0.041 176.534 176.600 -0.043 0.000 1.070 135 K CA -0.226 56.014 56.287 -0.077 0.000 1.040 135 K CB 0.806 33.322 32.500 0.027 0.000 0.903 135 K HN 0.456 nan 8.250 nan 0.000 0.549 136 D N 0.078 120.341 120.400 -0.227 0.000 2.738 136 D HA 0.199 4.836 4.640 -0.005 0.000 0.308 136 D C -1.680 174.616 176.300 -0.007 0.000 1.311 136 D CA -0.531 53.462 54.000 -0.013 0.000 0.799 136 D CB 1.280 42.099 40.800 0.031 0.000 1.332 136 D HN 0.301 nan 8.370 nan 0.000 0.441 137 H N -1.155 118.035 119.070 0.201 0.000 3.017 137 H HA 0.632 5.183 4.556 -0.007 0.000 0.346 137 H C -1.109 174.339 175.328 0.201 0.000 1.286 137 H CA -0.930 55.243 56.048 0.208 0.000 1.120 137 H CB 1.122 31.063 29.762 0.298 0.000 1.860 137 H HN 0.265 nan 8.280 nan 0.000 0.542 138 I N 2.381 123.232 120.570 0.468 0.000 2.439 138 I HA 0.107 4.274 4.170 -0.005 0.000 0.283 138 I C -1.116 175.241 176.117 0.400 0.000 1.023 138 I CA -0.605 60.920 61.300 0.374 0.000 1.100 138 I CB 1.891 40.011 38.000 0.200 0.000 1.238 138 I HN 0.566 nan 8.210 nan 0.000 0.445 139 Y N 7.262 127.715 120.300 0.256 0.000 2.802 139 Y HA 0.301 4.850 4.550 -0.002 0.000 0.330 139 Y C 0.936 176.889 175.900 0.089 0.000 1.193 139 Y CA -0.692 57.475 58.100 0.113 0.000 1.427 139 Y CB 0.585 39.099 38.460 0.091 0.000 1.357 139 Y HN 0.652 nan 8.280 nan 0.000 0.501 140 L N 4.849 126.183 121.223 0.186 0.000 2.012 140 L HA -0.172 4.165 4.340 -0.005 0.000 0.210 140 L C -0.707 176.117 176.870 -0.076 0.000 1.073 140 L CA 1.173 56.042 54.840 0.048 0.000 0.748 140 L CB -1.710 40.382 42.059 0.055 0.000 0.891 140 L HN 0.463 nan 8.230 nan 0.000 0.431 141 P HA -0.146 nan 4.420 nan 0.000 0.216 141 P C 1.563 178.564 177.300 -0.499 0.000 1.150 141 P CA 1.745 64.709 63.100 -0.227 0.000 0.837 141 P CB -0.182 31.450 31.700 -0.113 0.000 0.786 142 G N -0.267 107.878 108.800 -1.092 0.000 2.402 142 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.216 142 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.216 142 G C 1.465 176.161 174.900 -0.339 0.000 1.162 142 G CA 0.402 44.886 45.100 -1.027 0.000 0.777 142 G HN 0.220 nan 8.290 nan 0.000 0.539 143 L N 0.733 121.841 121.223 -0.191 0.000 2.131 143 L HA 0.035 4.372 4.340 -0.005 0.000 0.210 143 L C 2.615 179.444 176.870 -0.069 0.000 1.092 143 L CA 0.842 55.644 54.840 -0.063 0.000 0.759 143 L CB -0.280 41.776 42.059 -0.006 0.000 0.903 143 L HN 0.321 nan 8.230 nan 0.000 0.435 144 G N -1.146 107.593 108.800 -0.101 0.000 3.383 144 G HA2 0.239 4.196 3.960 -0.005 0.000 0.251 144 G HA3 0.239 4.196 3.960 -0.005 0.000 0.251 144 G C 0.718 175.574 174.900 -0.074 0.000 1.203 144 G CA -0.317 44.742 45.100 -0.070 0.000 0.852 144 G HN 0.203 nan 8.290 nan 0.000 0.531 145 L N -0.523 120.648 121.223 -0.087 0.000 4.800 145 L HA -0.128 4.209 4.340 -0.005 0.000 0.412 145 L C 0.109 176.930 176.870 -0.082 0.000 1.063 145 L CA 0.338 55.138 54.840 -0.067 0.000 1.114 145 L CB -1.817 40.219 42.059 -0.038 0.000 2.089 145 L HN 0.320 nan 8.230 nan 0.000 0.686 146 N N 0.070 118.690 118.700 -0.134 0.000 2.389 146 N HA 0.167 4.904 4.740 -0.005 0.000 0.260 146 N C 0.301 175.702 175.510 -0.182 0.000 1.191 146 N CA -0.091 52.886 53.050 -0.122 0.000 0.885 146 N CB 0.086 38.519 38.487 -0.091 0.000 1.162 146 N HN 0.385 nan 8.380 nan 0.000 0.512 147 N N 1.451 120.029 118.700 -0.204 0.000 2.483 147 N HA 0.013 4.750 4.740 -0.005 0.000 0.264 147 N C 1.320 176.850 175.510 0.034 0.000 1.197 147 N CA -0.051 52.915 53.050 -0.140 0.000 0.927 147 N CB 1.012 39.468 38.487 -0.052 0.000 1.065 147 N HN 0.195 nan 8.380 nan 0.000 0.461 148 I N 3.842 124.516 120.570 0.174 0.000 2.399 148 I HA -0.255 3.913 4.170 -0.005 0.000 0.254 148 I C 1.448 177.551 176.117 -0.024 0.000 1.146 148 I CA 1.211 62.551 61.300 0.066 0.000 1.412 148 I CB 0.236 38.273 38.000 0.060 0.000 1.076 148 I HN 0.606 nan 8.210 nan 0.000 0.432 149 L N 0.198 121.405 121.223 -0.027 0.000 2.554 149 L HA 0.071 4.408 4.340 -0.005 0.000 0.226 149 L C 0.690 177.507 176.870 -0.089 0.000 1.137 149 L CA -0.357 54.414 54.840 -0.114 0.000 0.863 149 L CB -0.024 41.940 42.059 -0.158 0.000 0.985 149 L HN -0.064 nan 8.230 nan 0.000 0.451 150 V N 0.999 120.884 119.914 -0.049 0.000 2.694 150 V HA 0.372 4.489 4.120 -0.005 0.000 0.306 150 V C 0.830 176.893 176.094 -0.052 0.000 1.054 150 V CA 0.829 63.104 62.300 -0.042 0.000 1.161 150 V CB 0.048 31.852 31.823 -0.032 0.000 0.916 150 V HN 0.534 nan 8.190 nan 0.000 0.490 151 G N 5.855 114.626 108.800 -0.048 0.000 2.371 151 G HA2 0.049 4.006 3.960 -0.005 0.000 0.663 151 G HA3 0.049 4.006 3.960 -0.005 0.000 0.663 151 G C -3.176 171.691 174.900 -0.055 0.000 1.311 151 G CA -1.015 44.057 45.100 -0.048 0.000 0.985 151 G HN 0.649 nan 8.290 nan 0.000 0.566 152 P HA 0.232 nan 4.420 nan 0.000 0.262 152 P C -0.004 177.269 177.300 -0.046 0.000 1.182 152 P CA -0.127 62.948 63.100 -0.041 0.000 0.761 152 P CB 0.402 32.088 31.700 -0.024 0.000 0.795 153 N N 2.809 121.476 118.700 -0.055 0.000 2.497 153 N HA -0.023 4.715 4.740 -0.005 0.000 0.268 153 N C -0.283 175.252 175.510 0.041 0.000 1.171 153 N CA 0.056 53.087 53.050 -0.030 0.000 0.948 153 N CB 0.190 38.648 38.487 -0.048 0.000 1.069 153 N HN 0.155 nan 8.380 nan 0.000 0.460 154 Q N 2.740 122.609 119.800 0.116 0.000 2.423 154 Q HA 0.048 4.386 4.340 -0.005 0.000 0.235 154 Q C 0.389 176.515 176.000 0.210 0.000 1.100 154 Q CA 0.074 55.993 55.803 0.193 0.000 0.908 154 Q CB 0.444 29.381 28.738 0.332 0.000 1.312 154 Q HN 0.723 nan 8.270 nan 0.000 0.497 155 E N 1.463 121.711 120.200 0.080 0.000 2.204 155 E HA -0.180 4.167 4.350 -0.005 0.000 0.195 155 E C 1.395 177.965 176.600 -0.049 0.000 0.990 155 E CA 1.045 57.458 56.400 0.021 0.000 0.821 155 E CB 0.171 29.865 29.700 -0.010 0.000 0.750 155 E HN 0.628 nan 8.360 nan 0.000 0.477 156 A N 0.257 123.003 122.820 -0.124 0.000 2.070 156 A HA -0.148 4.169 4.320 -0.005 0.000 0.220 156 A C 1.578 178.902 177.584 -0.432 0.000 1.159 156 A CA 1.153 52.992 52.037 -0.330 0.000 0.656 156 A CB -0.306 18.385 19.000 -0.514 0.000 0.800 156 A HN 0.155 nan 8.150 nan 0.000 0.453 157 F N -1.589 118.347 119.950 -0.023 0.000 2.500 157 F HA 0.428 4.947 4.527 -0.013 0.000 0.285 157 F C 1.462 177.088 175.800 -0.290 0.000 1.088 157 F CA 0.634 58.600 58.000 -0.057 0.000 1.432 157 F CB 0.065 39.112 39.000 0.080 0.000 1.131 157 F HN 0.338 nan 8.300 nan 0.000 0.582 158 G N -1.271 107.374 108.800 -0.259 0.000 2.554 158 G HA2 0.391 4.348 3.960 -0.005 0.000 0.306 158 G HA3 0.391 4.348 3.960 -0.005 0.000 0.306 158 G C -1.389 173.349 174.900 -0.270 0.000 1.320 158 G CA -0.494 44.146 45.100 -0.766 0.000 0.800 158 G HN -0.138 nan 8.290 nan 0.000 0.481 159 T N -1.166 113.286 114.554 -0.170 0.000 2.902 159 T HA 0.403 4.750 4.350 -0.005 0.000 0.280 159 T C 1.696 176.452 174.700 0.093 0.000 0.992 159 T CA -0.139 61.965 62.100 0.007 0.000 1.015 159 T CB 1.414 70.292 68.868 0.017 0.000 1.044 159 T HN 0.633 nan 8.240 nan 0.000 0.520 160 R N 1.582 122.033 120.500 -0.082 0.000 2.083 160 R HA 0.023 4.360 4.340 -0.005 0.000 0.237 160 R C -0.006 176.020 176.300 -0.456 0.000 1.137 160 R CA 1.792 57.667 56.100 -0.374 0.000 0.951 160 R CB -0.421 29.433 30.300 -0.744 0.000 0.851 160 R HN 0.550 nan 8.270 nan 0.000 0.434 161 F N 2.045 122.050 119.950 0.093 0.000 2.371 161 F HA 0.421 4.944 4.527 -0.006 0.000 0.343 161 F C -2.025 173.829 175.800 0.090 0.000 1.150 161 F CA -3.166 54.882 58.000 0.079 0.000 1.220 161 F CB 0.773 39.805 39.000 0.054 0.000 1.475 161 F HN -0.025 nan 8.300 nan 0.000 0.521 162 P HA 0.273 nan 4.420 nan 0.000 0.271 162 P C -0.279 177.117 177.300 0.160 0.000 1.216 162 P CA -0.206 63.011 63.100 0.195 0.000 0.771 162 P CB 0.953 32.793 31.700 0.233 0.000 0.864 163 A N 3.044 125.931 122.820 0.113 0.000 2.340 163 A HA 0.363 4.680 4.320 -0.005 0.000 0.268 163 A C 0.548 178.167 177.584 0.059 0.000 1.100 163 A CA -0.502 51.584 52.037 0.081 0.000 0.803 163 A CB -0.053 18.982 19.000 0.057 0.000 1.043 163 A HN 0.632 nan 8.150 nan 0.000 0.488 164 L N 2.096 123.345 121.223 0.043 0.000 2.928 164 L HA 0.131 4.468 4.340 -0.005 0.000 0.246 164 L C 1.043 177.900 176.870 -0.022 0.000 1.239 164 L CA -0.032 54.809 54.840 0.001 0.000 1.035 164 L CB -0.048 42.009 42.059 -0.004 0.000 1.360 164 L HN 0.791 nan 8.230 nan 0.000 0.529 165 S N -0.202 115.498 115.700 0.000 0.000 2.549 165 S HA 0.014 4.481 4.470 -0.005 0.000 0.283 165 S C 0.959 175.557 174.600 -0.002 0.000 1.320 165 S CA -0.086 58.116 58.200 0.004 0.000 1.058 165 S CB 0.430 63.638 63.200 0.013 0.000 0.882 165 S HN 0.636 nan 8.310 nan 0.000 0.498 166 N N 1.387 120.095 118.700 0.013 0.000 2.721 166 N HA -0.278 4.459 4.740 -0.005 0.000 0.249 166 N C 1.037 176.533 175.510 -0.023 0.000 1.072 166 N CA 0.385 53.447 53.050 0.019 0.000 0.710 166 N CB -1.265 37.232 38.487 0.017 0.000 0.993 166 N HN 0.890 nan 8.380 nan 0.000 0.547 167 A N -0.270 122.503 122.820 -0.077 0.000 1.908 167 A HA -0.132 4.186 4.320 -0.005 0.000 0.218 167 A C 0.563 177.907 177.584 -0.400 0.000 1.181 167 A CA 1.262 53.143 52.037 -0.261 0.000 0.627 167 A CB -0.270 18.497 19.000 -0.389 0.000 0.818 167 A HN 0.498 nan 8.150 nan 0.000 0.445 168 Y N 0.807 121.111 120.300 0.007 0.000 2.676 168 Y HA 0.339 4.889 4.550 -0.000 0.000 0.338 168 Y C 0.027 175.951 175.900 0.039 0.000 1.057 168 Y CA -1.270 56.842 58.100 0.019 0.000 1.314 168 Y CB -0.162 38.304 38.460 0.011 0.000 1.164 168 Y HN 0.317 nan 8.280 nan 0.000 0.509 169 D N 2.757 123.221 120.400 0.107 0.000 2.570 169 D HA -0.092 4.546 4.640 -0.005 0.000 0.243 169 D C 1.510 177.872 176.300 0.103 0.000 1.171 169 D CA 0.260 54.305 54.000 0.074 0.000 0.879 169 D CB 0.859 41.685 40.800 0.043 0.000 1.143 169 D HN 0.669 nan 8.370 nan 0.000 0.511 170 R N 2.800 123.348 120.500 0.080 0.000 2.120 170 R HA -0.145 4.193 4.340 -0.005 0.000 0.234 170 R C 0.717 177.051 176.300 0.057 0.000 1.123 170 R CA 1.136 57.284 56.100 0.079 0.000 0.975 170 R CB -0.124 30.212 30.300 0.060 0.000 0.866 170 R HN 0.412 nan 8.270 nan 0.000 0.446 171 D N 1.352 121.772 120.400 0.032 0.000 2.149 171 D HA -0.060 4.577 4.640 -0.005 0.000 0.201 171 D C 2.162 178.452 176.300 -0.017 0.000 0.972 171 D CA 0.968 54.972 54.000 0.006 0.000 0.835 171 D CB -0.065 40.732 40.800 -0.006 0.000 0.966 171 D HN 0.251 nan 8.370 nan 0.000 0.476 172 L N 0.581 121.795 121.223 -0.014 0.000 2.083 172 L HA -0.127 4.210 4.340 -0.005 0.000 0.209 172 L C 2.624 179.451 176.870 -0.072 0.000 1.083 172 L CA 1.051 55.838 54.840 -0.088 0.000 0.752 172 L CB -0.259 41.775 42.059 -0.041 0.000 0.899 172 L HN -0.038 nan 8.230 nan 0.000 0.433 173 R N 0.112 120.671 120.500 0.099 0.000 2.075 173 R HA -0.176 4.161 4.340 -0.005 0.000 0.232 173 R C 2.329 178.694 176.300 0.109 0.000 1.126 173 R CA 1.206 57.420 56.100 0.190 0.000 0.963 173 R CB -0.213 30.209 30.300 0.203 0.000 0.858 173 R HN 0.280 nan 8.270 nan 0.000 0.435 174 K N 0.968 121.402 120.400 0.057 0.000 2.057 174 K HA -0.163 4.154 4.320 -0.005 0.000 0.207 174 K C 2.074 178.680 176.600 0.011 0.000 1.049 174 K CA 1.082 57.392 56.287 0.038 0.000 0.931 174 K CB -0.096 32.417 32.500 0.022 0.000 0.714 174 K HN 0.022 nan 8.250 nan 0.000 0.440 175 L N 1.099 122.299 121.223 -0.037 0.000 2.046 175 L HA -0.074 4.263 4.340 -0.005 0.000 0.208 175 L C 2.214 179.046 176.870 -0.065 0.000 1.077 175 L CA 2.073 56.869 54.840 -0.074 0.000 0.747 175 L CB -0.748 41.227 42.059 -0.140 0.000 0.896 175 L HN 0.237 nan 8.230 nan 0.000 0.432 176 A N -1.114 121.639 122.820 -0.112 0.000 1.902 176 A HA -0.137 4.180 4.320 -0.005 0.000 0.217 176 A C 2.252 180.054 177.584 0.364 0.000 1.181 176 A CA 2.006 54.026 52.037 -0.029 0.000 0.623 176 A CB -1.105 17.762 19.000 -0.223 0.000 0.818 176 A HN 0.306 nan 8.150 nan 0.000 0.443 177 V N -0.013 120.041 119.914 0.234 0.000 2.295 177 V HA -0.338 3.779 4.120 -0.005 0.000 0.246 177 V C 2.655 178.764 176.094 0.024 0.000 1.049 177 V CA 2.328 64.719 62.300 0.152 0.000 1.024 177 V CB -1.038 30.847 31.823 0.103 0.000 0.648 177 V HN 0.656 nan 8.190 nan 0.000 0.447 178 Q N -0.487 119.323 119.800 0.016 0.000 2.096 178 Q HA -0.181 4.156 4.340 -0.005 0.000 0.204 178 Q C 2.341 178.312 176.000 -0.049 0.000 0.982 178 Q CA 1.922 57.710 55.803 -0.026 0.000 0.850 178 Q CB -0.423 28.305 28.738 -0.017 0.000 0.901 178 Q HN 0.537 nan 8.270 nan 0.000 0.422 179 V N 1.047 120.964 119.914 0.005 0.000 2.287 179 V HA -0.323 3.794 4.120 -0.005 0.000 0.248 179 V C 2.289 178.270 176.094 -0.189 0.000 1.053 179 V CA 1.885 64.196 62.300 0.017 0.000 1.027 179 V CB -1.093 30.835 31.823 0.176 0.000 0.646 179 V HN 0.446 nan 8.190 nan 0.000 0.447 180 A N -0.496 122.094 122.820 -0.383 0.000 1.865 180 A HA -0.242 4.075 4.320 -0.005 0.000 0.217 180 A C 2.220 179.276 177.584 -0.879 0.000 1.191 180 A CA 1.877 53.128 52.037 -1.311 0.000 0.623 180 A CB -0.533 17.772 19.000 -1.158 0.000 0.826 180 A HN 0.525 nan 8.150 nan 0.000 0.444 181 E N -0.205 119.741 120.200 -0.424 0.000 2.085 181 E HA -0.228 4.119 4.350 -0.005 0.000 0.194 181 E C 1.999 178.476 176.600 -0.204 0.000 0.994 181 E CA 1.634 57.877 56.400 -0.262 0.000 0.801 181 E CB -0.386 29.225 29.700 -0.147 0.000 0.743 181 E HN 0.975 nan 8.360 nan 0.000 0.453 182 E N 0.147 120.245 120.200 -0.169 0.000 2.435 182 E HA -0.073 4.275 4.350 -0.005 0.000 0.195 182 E C 0.735 177.289 176.600 -0.077 0.000 1.029 182 E CA 0.640 56.984 56.400 -0.093 0.000 0.865 182 E CB -0.098 29.569 29.700 -0.056 0.000 0.833 182 E HN 0.087 nan 8.360 nan 0.000 0.510 183 N N -0.182 118.434 118.700 -0.139 0.000 2.238 183 N HA 0.198 4.935 4.740 -0.005 0.000 0.222 183 N C 0.296 175.838 175.510 0.054 0.000 1.133 183 N CA 0.436 53.478 53.050 -0.014 0.000 0.854 183 N CB 1.478 40.032 38.487 0.111 0.000 1.041 183 N HN 0.311 nan 8.380 nan 0.000 0.510 184 G N 0.917 109.686 108.800 -0.051 0.000 2.143 184 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.249 184 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.249 184 G C 0.279 175.243 174.900 0.107 0.000 0.981 184 G CA 0.535 45.653 45.100 0.030 0.000 0.665 184 G HN 0.500 nan 8.290 nan 0.000 0.528 185 F N -1.465 118.439 119.950 -0.077 0.000 2.791 185 F HA 0.571 5.094 4.527 -0.007 0.000 0.316 185 F C 1.462 177.188 175.800 -0.124 0.000 1.134 185 F CA 0.092 58.039 58.000 -0.088 0.000 1.222 185 F CB -0.174 38.782 39.000 -0.073 0.000 1.034 185 F HN 0.087 nan 8.300 nan 0.000 0.516 186 G N 2.229 110.831 108.800 -0.330 0.000 2.475 186 G HA2 -0.384 3.574 3.960 -0.005 0.000 0.220 186 G HA3 -0.384 3.574 3.960 -0.005 0.000 0.220 186 G C 1.535 176.352 174.900 -0.139 0.000 1.125 186 G CA 1.310 46.249 45.100 -0.268 0.000 0.755 186 G HN 0.562 nan 8.290 nan 0.000 0.565 187 N N 0.766 119.423 118.700 -0.071 0.000 2.453 187 N HA -0.025 4.712 4.740 -0.005 0.000 0.183 187 N C 1.861 177.363 175.510 -0.015 0.000 1.041 187 N CA 0.581 53.600 53.050 -0.051 0.000 0.900 187 N CB -0.348 38.132 38.487 -0.012 0.000 0.961 187 N HN 0.396 nan 8.380 nan 0.000 0.443 188 L N 0.333 121.594 121.223 0.063 0.000 2.529 188 L HA 0.226 4.563 4.340 -0.005 0.000 0.223 188 L C 0.147 177.148 176.870 0.219 0.000 1.113 188 L CA 0.030 54.948 54.840 0.131 0.000 0.861 188 L CB 0.359 42.527 42.059 0.181 0.000 1.012 188 L HN -0.072 nan 8.230 nan 0.000 0.461 189 V N 0.585 120.558 119.914 0.097 0.000 2.370 189 V HA 0.300 4.417 4.120 -0.005 0.000 0.279 189 V C -0.108 175.989 176.094 0.005 0.000 1.029 189 V CA -0.550 61.850 62.300 0.166 0.000 0.870 189 V CB 1.085 32.931 31.823 0.039 0.000 0.984 189 V HN 0.174 nan 8.190 nan 0.000 0.451 190 H N 3.372 122.562 119.070 0.199 0.000 2.812 190 H HA 0.618 5.171 4.556 -0.005 0.000 0.355 190 H C -1.031 174.402 175.328 0.174 0.000 1.207 190 H CA -0.902 55.235 56.048 0.148 0.000 1.217 190 H CB 2.470 32.298 29.762 0.110 0.000 1.874 190 H HN 0.533 nan 8.280 nan 0.000 0.581 191 Q N 0.061 120.018 119.800 0.260 0.000 2.375 191 Q HA 0.586 4.923 4.340 -0.005 0.000 0.271 191 Q C -0.607 175.472 176.000 0.132 0.000 1.074 191 Q CA -0.988 54.921 55.803 0.177 0.000 0.808 191 Q CB 3.300 32.120 28.738 0.137 0.000 1.327 191 Q HN 0.880 nan 8.270 nan 0.000 0.441 192 G N -0.066 108.780 108.800 0.078 0.000 2.550 192 G HA2 0.450 4.407 3.960 -0.005 0.000 0.293 192 G HA3 0.450 4.407 3.960 -0.005 0.000 0.293 192 G C -1.602 173.309 174.900 0.018 0.000 1.402 192 G CA -0.521 44.612 45.100 0.055 0.000 0.784 192 G HN 0.341 nan 8.290 nan 0.000 0.482 193 V N 0.770 120.705 119.914 0.035 0.000 2.432 193 V HA 0.391 4.508 4.120 -0.005 0.000 0.275 193 V C -0.700 175.453 176.094 0.098 0.000 1.043 193 V CA -0.505 61.825 62.300 0.050 0.000 0.925 193 V CB 0.961 32.817 31.823 0.055 0.000 0.985 193 V HN 0.638 nan 8.190 nan 0.000 0.466 194 Y N 5.168 125.460 120.300 -0.014 0.000 2.326 194 Y HA 0.617 5.166 4.550 -0.000 0.000 0.337 194 Y C -0.228 175.722 175.900 0.084 0.000 1.023 194 Y CA -0.448 57.663 58.100 0.019 0.000 1.143 194 Y CB 1.676 40.125 38.460 -0.018 0.000 1.183 194 Y HN 0.450 nan 8.280 nan 0.000 0.485 195 V N 8.883 128.661 119.914 -0.227 0.000 2.459 195 V HA 0.409 4.526 4.120 -0.005 0.000 0.295 195 V C -0.585 175.355 176.094 -0.256 0.000 1.029 195 V CA -0.947 61.304 62.300 -0.082 0.000 0.874 195 V CB 1.437 33.235 31.823 -0.042 0.000 0.985 195 V HN 0.957 nan 8.190 nan 0.000 0.438 196 M N 6.402 126.034 119.600 0.053 0.000 2.120 196 M HA 0.418 4.895 4.480 -0.005 0.000 0.354 196 M C -0.361 175.988 176.300 0.082 0.000 1.287 196 M CA -0.186 55.185 55.300 0.118 0.000 1.103 196 M CB 0.482 33.267 32.600 0.308 0.000 1.623 196 M HN 0.831 nan 8.290 nan 0.000 0.471 197 N N 3.698 122.420 118.700 0.036 0.000 2.422 197 N HA 0.332 5.069 4.740 -0.005 0.000 0.266 197 N C 0.943 176.505 175.510 0.087 0.000 1.007 197 N CA 0.110 53.184 53.050 0.041 0.000 0.941 197 N CB 1.535 40.023 38.487 0.002 0.000 1.115 197 N HN 0.797 nan 8.380 nan 0.000 0.492 198 G N 2.467 111.324 108.800 0.095 0.000 2.507 198 G HA2 0.088 4.045 3.960 -0.005 0.000 0.221 198 G HA3 0.088 4.045 3.960 -0.005 0.000 0.221 198 G C 0.837 175.823 174.900 0.144 0.000 1.119 198 G CA 0.722 45.898 45.100 0.127 0.000 0.751 198 G HN 1.171 nan 8.290 nan 0.000 0.574 199 G N -0.331 108.498 108.800 0.049 0.000 2.693 199 G HA2 -0.080 3.878 3.960 -0.005 0.000 0.226 199 G HA3 -0.080 3.878 3.960 -0.005 0.000 0.226 199 G C -1.197 173.681 174.900 -0.036 0.000 1.354 199 G CA 0.123 45.191 45.100 -0.052 0.000 0.873 199 G HN 0.361 nan 8.290 nan 0.000 0.562 200 P HA 0.278 nan 4.420 nan 0.000 0.255 200 P C 0.695 177.739 177.300 -0.426 0.000 1.248 200 P CA 0.112 62.956 63.100 -0.427 0.000 0.807 200 P CB 0.071 31.505 31.700 -0.444 0.000 1.150 201 C N 0.915 120.067 119.300 -0.247 0.000 2.642 201 C HA 0.087 4.544 4.460 -0.005 0.000 0.420 201 C C 1.099 175.960 174.990 -0.215 0.000 1.349 201 C CA -0.273 58.626 59.018 -0.199 0.000 1.821 201 C CB -1.626 26.066 27.740 -0.080 0.000 2.637 201 C HN 0.243 nan 8.230 nan 0.000 0.605 202 Y N 1.084 121.332 120.300 -0.087 0.000 2.546 202 Y HA 0.107 4.654 4.550 -0.005 0.000 0.351 202 Y C 1.054 176.923 175.900 -0.051 0.000 1.266 202 Y CA 0.130 58.190 58.100 -0.068 0.000 1.487 202 Y CB 0.444 38.871 38.460 -0.054 0.000 1.365 202 Y HN 0.590 nan 8.280 nan 0.000 0.642 203 E N 0.485 120.777 120.200 0.153 0.000 2.338 203 E HA 0.128 4.475 4.350 -0.005 0.000 0.272 203 E C -0.016 176.612 176.600 0.048 0.000 1.029 203 E CA -0.381 56.057 56.400 0.062 0.000 0.872 203 E CB 0.373 30.093 29.700 0.034 0.000 1.015 203 E HN 0.504 nan 8.360 nan 0.000 0.417 204 T N 0.223 114.793 114.554 0.026 0.000 2.802 204 T HA 0.101 4.449 4.350 -0.005 0.000 0.305 204 T C -1.723 172.980 174.700 0.004 0.000 1.053 204 T CA -1.417 60.692 62.100 0.014 0.000 1.058 204 T CB 0.628 69.501 68.868 0.008 0.000 0.988 204 T HN 0.143 nan 8.240 nan 0.000 0.539 205 P HA -0.051 nan 4.420 nan 0.000 0.215 205 P C 1.719 179.015 177.300 -0.007 0.000 1.153 205 P CA 1.617 64.712 63.100 -0.009 0.000 0.853 205 P CB -0.359 31.334 31.700 -0.012 0.000 0.788 206 A N -0.133 122.684 122.820 -0.004 0.000 1.902 206 A HA -0.248 4.069 4.320 -0.005 0.000 0.217 206 A C 2.154 179.737 177.584 -0.002 0.000 1.181 206 A CA 1.795 53.831 52.037 -0.003 0.000 0.623 206 A CB -1.265 17.734 19.000 -0.002 0.000 0.818 206 A HN 0.179 nan 8.150 nan 0.000 0.443 207 E N -0.888 119.312 120.200 -0.001 0.000 2.077 207 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 207 E C 2.066 178.664 176.600 -0.004 0.000 0.989 207 E CA 1.375 57.775 56.400 0.000 0.000 0.800 207 E CB -0.359 29.343 29.700 0.003 0.000 0.746 207 E HN 0.683 nan 8.360 nan 0.000 0.452 208 C N 0.383 119.680 119.300 -0.006 0.000 2.425 208 C HA -0.105 4.353 4.460 -0.005 0.000 0.277 208 C C 2.823 177.806 174.990 -0.012 0.000 1.280 208 C CA 1.063 60.074 59.018 -0.012 0.000 1.744 208 C CB -0.932 26.798 27.740 -0.017 0.000 1.989 208 C HN 0.516 nan 8.230 nan 0.000 0.491 209 T N 0.962 115.510 114.554 -0.009 0.000 2.708 209 T HA -0.248 4.099 4.350 -0.005 0.000 0.266 209 T C 1.839 176.536 174.700 -0.004 0.000 1.037 209 T CA 1.824 63.919 62.100 -0.008 0.000 1.146 209 T CB -0.382 68.482 68.868 -0.007 0.000 0.865 209 T HN 0.621 nan 8.240 nan 0.000 0.435 210 M N 0.643 120.241 119.600 -0.002 0.000 2.080 210 M HA -0.080 4.397 4.480 -0.005 0.000 0.260 210 M C 2.025 178.326 176.300 0.002 0.000 1.068 210 M CA 1.712 57.013 55.300 0.001 0.000 1.109 210 M CB -0.354 32.248 32.600 0.002 0.000 1.342 210 M HN 0.218 nan 8.290 nan 0.000 0.405 211 L N 0.181 121.403 121.223 -0.002 0.000 2.017 211 L HA -0.228 4.110 4.340 -0.005 0.000 0.208 211 L C 2.553 179.421 176.870 -0.003 0.000 1.073 211 L CA 0.764 55.602 54.840 -0.003 0.000 0.745 211 L CB -0.956 41.094 42.059 -0.015 0.000 0.894 211 L HN 0.397 nan 8.230 nan 0.000 0.432 212 L N 0.473 121.691 121.223 -0.008 0.000 2.012 212 L HA -0.237 4.100 4.340 -0.005 0.000 0.210 212 L C 2.192 179.063 176.870 0.001 0.000 1.073 212 L CA 1.906 56.742 54.840 -0.006 0.000 0.748 212 L CB -0.860 41.193 42.059 -0.010 0.000 0.891 212 L HN 0.274 nan 8.230 nan 0.000 0.431 213 N N -0.823 117.879 118.700 0.002 0.000 2.453 213 N HA -0.114 4.623 4.740 -0.005 0.000 0.183 213 N C 1.699 177.216 175.510 0.011 0.000 1.041 213 N CA 1.267 54.321 53.050 0.006 0.000 0.900 213 N CB -0.282 38.208 38.487 0.005 0.000 0.961 213 N HN 0.479 nan 8.380 nan 0.000 0.443 214 M N -0.793 118.814 119.600 0.013 0.000 2.557 214 M HA 0.070 4.547 4.480 -0.005 0.000 0.259 214 M C 0.763 177.078 176.300 0.025 0.000 1.086 214 M CA 0.603 55.915 55.300 0.020 0.000 1.096 214 M CB 0.234 32.849 32.600 0.024 0.000 1.424 214 M HN 0.236 nan 8.290 nan 0.000 0.488 215 G N 0.139 108.951 108.800 0.020 0.000 2.135 215 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.183 215 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.183 215 G C -0.246 174.669 174.900 0.025 0.000 1.004 215 G CA -0.664 44.450 45.100 0.023 0.000 0.677 215 G HN 0.438 nan 8.290 nan 0.000 0.512 216 C N 0.773 120.083 119.300 0.016 0.000 2.401 216 C HA 0.592 5.049 4.460 -0.005 0.000 0.365 216 C C 1.333 176.322 174.990 -0.001 0.000 1.250 216 C CA -0.351 58.674 59.018 0.010 0.000 2.131 216 C CB 1.163 28.899 27.740 -0.007 0.000 2.445 216 C HN 0.489 nan 8.230 nan 0.000 0.550 217 D N 0.419 120.820 120.400 0.003 0.000 2.323 217 D HA 0.074 4.711 4.640 -0.005 0.000 0.218 217 D C 0.425 176.712 176.300 -0.021 0.000 0.973 217 D CA 1.160 55.158 54.000 -0.004 0.000 0.890 217 D CB 0.545 41.355 40.800 0.017 0.000 1.011 217 D HN 0.537 nan 8.370 nan 0.000 0.499 218 V N -1.293 118.604 119.914 -0.029 0.000 3.007 218 V HA 0.695 4.812 4.120 -0.005 0.000 0.311 218 V C -0.628 175.330 176.094 -0.226 0.000 1.120 218 V CA -1.019 61.244 62.300 -0.063 0.000 0.980 218 V CB 2.600 34.443 31.823 0.033 0.000 1.033 218 V HN -0.171 nan 8.190 nan 0.000 0.429 219 V N 2.170 121.939 119.914 -0.243 0.000 2.656 219 V HA 1.043 5.160 4.120 -0.005 0.000 0.307 219 V C 0.227 176.121 176.094 -0.333 0.000 1.051 219 V CA 0.803 62.883 62.300 -0.367 0.000 0.893 219 V CB 1.453 33.177 31.823 -0.166 0.000 0.999 219 V HN 1.705 nan 8.190 nan 0.000 0.426 220 G N 4.464 112.970 108.800 -0.490 0.000 2.721 220 G HA2 0.517 4.474 3.960 -0.005 0.000 0.296 220 G HA3 0.517 4.474 3.960 -0.005 0.000 0.296 220 G C -0.677 174.273 174.900 0.083 0.000 1.383 220 G CA -0.619 44.453 45.100 -0.046 0.000 0.788 220 G HN 0.683 nan 8.290 nan 0.000 0.500 221 M N 1.072 120.803 119.600 0.218 0.000 2.589 221 M HA 0.312 4.789 4.480 -0.005 0.000 0.344 221 M C 0.503 176.993 176.300 0.317 0.000 1.168 221 M CA -0.267 55.181 55.300 0.245 0.000 0.956 221 M CB 0.737 33.474 32.600 0.228 0.000 1.370 221 M HN 0.569 nan 8.290 nan 0.000 0.518 222 S N -2.393 113.519 115.700 0.354 0.000 2.973 222 S HA 0.682 5.149 4.470 -0.005 0.000 0.317 222 S C 0.518 175.196 174.600 0.130 0.000 1.196 222 S CA 0.265 58.631 58.200 0.276 0.000 0.894 222 S CB 1.934 65.339 63.200 0.342 0.000 1.292 222 S HN 0.224 nan 8.310 nan 0.000 0.614 223 T N 0.909 115.477 114.554 0.024 0.000 12.788 223 T HA -0.231 4.117 4.350 -0.005 0.000 0.415 223 T C 1.284 175.864 174.700 -0.200 0.000 1.469 223 T CA 1.561 63.585 62.100 -0.127 0.000 2.411 223 T CB -2.201 66.472 68.868 -0.325 0.000 2.796 223 T HN 0.703 nan 8.240 nan 0.000 0.707 224 I N 2.291 122.700 120.570 -0.269 0.000 2.208 224 I HA -0.140 4.027 4.170 -0.005 0.000 0.245 224 I C -0.673 175.112 176.117 -0.553 0.000 1.097 224 I CA 2.064 63.048 61.300 -0.527 0.000 1.363 224 I CB -1.332 36.182 38.000 -0.811 0.000 1.051 224 I HN 0.352 nan 8.210 nan 0.000 0.413 225 P HA -0.168 nan 4.420 nan 0.000 0.215 225 P C 1.320 178.511 177.300 -0.181 0.000 1.157 225 P CA 1.507 64.467 63.100 -0.234 0.000 0.868 225 P CB 0.010 31.678 31.700 -0.053 0.000 0.788 226 E N -0.768 119.345 120.200 -0.146 0.000 2.110 226 E HA -0.116 4.231 4.350 -0.005 0.000 0.193 226 E C 2.008 178.533 176.600 -0.125 0.000 0.988 226 E CA 0.909 57.237 56.400 -0.120 0.000 0.804 226 E CB -1.094 28.553 29.700 -0.088 0.000 0.745 226 E HN -0.006 nan 8.360 nan 0.000 0.458 227 V N 0.367 120.189 119.914 -0.154 0.000 2.332 227 V HA -0.252 3.865 4.120 -0.005 0.000 0.248 227 V C 2.202 178.215 176.094 -0.134 0.000 1.055 227 V CA 1.406 63.612 62.300 -0.156 0.000 1.038 227 V CB -0.409 31.312 31.823 -0.169 0.000 0.651 227 V HN 0.160 nan 8.190 nan 0.000 0.450 228 V N -0.176 119.646 119.914 -0.153 0.000 2.295 228 V HA -0.228 3.889 4.120 -0.005 0.000 0.246 228 V C 2.301 178.378 176.094 -0.028 0.000 1.049 228 V CA 1.771 64.028 62.300 -0.072 0.000 1.024 228 V CB -0.472 31.297 31.823 -0.091 0.000 0.648 228 V HN 0.389 nan 8.190 nan 0.000 0.447 229 I N 0.532 121.060 120.570 -0.070 0.000 2.286 229 I HA -0.188 3.979 4.170 -0.005 0.000 0.248 229 I C 2.637 178.748 176.117 -0.010 0.000 1.115 229 I CA 1.911 63.177 61.300 -0.058 0.000 1.392 229 I CB -1.672 36.251 38.000 -0.129 0.000 1.065 229 I HN 0.310 nan 8.210 nan 0.000 0.418 230 A N 0.674 123.470 122.820 -0.040 0.000 1.897 230 A HA -0.144 4.173 4.320 -0.005 0.000 0.215 230 A C 2.355 179.933 177.584 -0.010 0.000 1.181 230 A CA 0.958 52.978 52.037 -0.029 0.000 0.620 230 A CB -0.328 18.642 19.000 -0.049 0.000 0.821 230 A HN 0.197 nan 8.150 nan 0.000 0.443 231 R N -0.560 119.928 120.500 -0.020 0.000 2.096 231 R HA -0.123 4.214 4.340 -0.005 0.000 0.235 231 R C 2.089 178.415 176.300 0.043 0.000 1.127 231 R CA 1.519 57.612 56.100 -0.011 0.000 0.968 231 R CB -1.234 29.044 30.300 -0.036 0.000 0.861 231 R HN 0.848 nan 8.270 nan 0.000 0.440 232 H N 0.437 119.498 119.070 -0.016 0.000 2.387 232 H HA -0.114 4.440 4.556 -0.002 0.000 0.299 232 H C 1.256 176.605 175.328 0.036 0.000 1.090 232 H CA 1.863 57.917 56.048 0.009 0.000 1.332 232 H CB 0.275 30.037 29.762 -0.001 0.000 1.386 232 H HN 0.334 nan 8.280 nan 0.000 0.516 233 C N -0.828 118.484 119.300 0.018 0.000 2.780 233 C HA 0.584 5.042 4.460 -0.005 0.000 0.287 233 C C 1.539 176.533 174.990 0.007 0.000 1.288 233 C CA 0.227 59.254 59.018 0.016 0.000 1.713 233 C CB -0.542 27.303 27.740 0.175 0.000 1.955 233 C HN 0.723 nan 8.230 nan 0.000 0.613 234 G N 1.395 110.187 108.800 -0.014 0.000 2.149 234 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.235 234 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.235 234 G C -0.278 174.619 174.900 -0.006 0.000 1.018 234 G CA 0.197 45.288 45.100 -0.015 0.000 0.728 234 G HN 0.705 nan 8.290 nan 0.000 0.508 235 I N 0.855 121.422 120.570 -0.004 0.000 2.365 235 I HA 0.249 4.416 4.170 -0.005 0.000 0.291 235 I C 0.973 177.077 176.117 -0.021 0.000 1.004 235 I CA -0.603 60.694 61.300 -0.005 0.000 1.311 235 I CB 1.118 39.118 38.000 -0.001 0.000 1.401 235 I HN 0.177 nan 8.210 nan 0.000 0.491 236 Q N 4.264 124.054 119.800 -0.017 0.000 2.340 236 Q HA 0.424 4.761 4.340 -0.005 0.000 0.249 236 Q C -0.963 175.026 176.000 -0.019 0.000 0.957 236 Q CA -0.371 55.418 55.803 -0.023 0.000 0.882 236 Q CB 1.861 30.591 28.738 -0.014 0.000 1.235 236 Q HN 0.402 nan 8.270 nan 0.000 0.439 237 V N 2.755 122.653 119.914 -0.027 0.000 2.540 237 V HA 0.453 4.571 4.120 -0.005 0.000 0.302 237 V C -1.113 175.042 176.094 0.101 0.000 1.035 237 V CA -0.728 61.564 62.300 -0.013 0.000 0.873 237 V CB 1.313 33.048 31.823 -0.145 0.000 0.992 237 V HN 0.643 nan 8.190 nan 0.000 0.428 238 F N 4.088 124.005 119.950 -0.055 0.000 2.507 238 F HA 0.856 5.378 4.527 -0.009 0.000 0.325 238 F C -0.053 175.736 175.800 -0.019 0.000 1.116 238 F CA -0.374 57.588 58.000 -0.064 0.000 0.930 238 F CB 1.470 40.328 39.000 -0.237 0.000 1.146 238 F HN 0.600 nan 8.300 nan 0.000 0.447 239 A N 5.392 127.802 122.820 -0.685 0.000 2.422 239 A HA 0.796 5.113 4.320 -0.005 0.000 0.302 239 A C -2.014 175.163 177.584 -0.678 0.000 1.041 239 A CA -0.654 51.092 52.037 -0.487 0.000 0.708 239 A CB 1.638 20.592 19.000 -0.077 0.000 1.257 239 A HN 0.639 nan 8.150 nan 0.000 0.414 240 V N 1.246 120.921 119.914 -0.399 0.000 2.709 240 V HA 0.573 4.691 4.120 -0.005 0.000 0.308 240 V C 0.100 176.238 176.094 0.073 0.000 1.062 240 V CA -0.578 61.642 62.300 -0.132 0.000 0.901 240 V CB 2.175 34.027 31.823 0.049 0.000 1.003 240 V HN 0.872 nan 8.190 nan 0.000 0.425 241 S N 4.007 119.804 115.700 0.162 0.000 2.462 241 S HA 0.599 5.066 4.470 -0.005 0.000 0.294 241 S C -0.535 174.243 174.600 0.296 0.000 1.144 241 S CA -0.370 57.963 58.200 0.221 0.000 1.088 241 S CB 1.251 64.613 63.200 0.271 0.000 1.009 241 S HN 0.574 nan 8.310 nan 0.000 0.484 242 L N 5.309 126.696 121.223 0.273 0.000 2.290 242 L HA 0.408 4.745 4.340 -0.005 0.000 0.284 242 L C -0.502 176.437 176.870 0.117 0.000 1.078 242 L CA -0.128 54.851 54.840 0.231 0.000 0.815 242 L CB 0.762 42.946 42.059 0.208 0.000 1.162 242 L HN 0.425 nan 8.230 nan 0.000 0.435 243 V N 5.515 125.457 119.914 0.046 0.000 2.377 243 V HA 0.075 4.192 4.120 -0.005 0.000 0.254 243 V C 1.318 177.398 176.094 -0.022 0.000 1.060 243 V CA 0.700 63.003 62.300 0.005 0.000 1.068 243 V CB -0.196 31.604 31.823 -0.039 0.000 1.113 243 V HN 0.998 nan 8.190 nan 0.000 0.484 244 T N 0.506 115.061 114.554 0.002 0.000 3.086 244 T HA 0.177 4.525 4.350 -0.005 0.000 0.250 244 T C 0.432 175.108 174.700 -0.040 0.000 1.074 244 T CA -0.182 61.909 62.100 -0.014 0.000 0.988 244 T CB -0.312 68.566 68.868 0.018 0.000 0.988 244 T HN 0.734 nan 8.240 nan 0.000 0.530 245 N N 0.226 118.897 118.700 -0.049 0.000 3.340 245 N HA 0.131 4.868 4.740 -0.005 0.000 0.234 245 N C -1.875 173.591 175.510 -0.073 0.000 1.196 245 N CA -0.789 52.215 53.050 -0.077 0.000 0.958 245 N CB 0.606 39.022 38.487 -0.119 0.000 1.608 245 N HN -0.078 nan 8.380 nan 0.000 0.515 246 I N 1.497 122.020 120.570 -0.079 0.000 2.352 246 I HA 0.162 4.329 4.170 -0.005 0.000 0.290 246 I C 0.840 176.910 176.117 -0.077 0.000 1.036 246 I CA -0.236 61.021 61.300 -0.071 0.000 1.336 246 I CB 0.417 38.379 38.000 -0.064 0.000 1.407 246 I HN 0.455 nan 8.210 nan 0.000 0.497 247 S N 5.315 120.974 115.700 -0.067 0.000 2.552 247 S HA 0.156 4.623 4.470 -0.005 0.000 0.289 247 S C 0.277 174.842 174.600 -0.059 0.000 1.304 247 S CA -0.495 57.666 58.200 -0.065 0.000 1.063 247 S CB 0.699 63.871 63.200 -0.047 0.000 0.848 247 S HN 0.357 nan 8.310 nan 0.000 0.499 248 V N 5.452 125.329 119.914 -0.062 0.000 2.406 248 V HA 0.179 4.296 4.120 -0.005 0.000 0.272 248 V C 0.890 176.963 176.094 -0.035 0.000 1.043 248 V CA -0.155 62.115 62.300 -0.050 0.000 0.915 248 V CB 0.726 32.515 31.823 -0.056 0.000 0.988 248 V HN 0.829 nan 8.190 nan 0.000 0.466 249 L N 1.884 123.089 121.223 -0.029 0.000 2.590 249 L HA 0.331 4.668 4.340 -0.005 0.000 0.227 249 L C 0.553 177.412 176.870 -0.018 0.000 1.099 249 L CA 0.203 55.031 54.840 -0.021 0.000 0.872 249 L CB 0.182 42.229 42.059 -0.020 0.000 1.088 249 L HN 0.595 nan 8.230 nan 0.000 0.479 250 D N 0.559 120.947 120.400 -0.020 0.000 2.317 250 D HA 0.081 4.719 4.640 -0.005 0.000 0.234 250 D C 0.674 176.964 176.300 -0.017 0.000 1.112 250 D CA -0.077 53.913 54.000 -0.017 0.000 0.840 250 D CB 2.352 43.141 40.800 -0.018 0.000 1.078 250 D HN -0.204 nan 8.370 nan 0.000 0.486 251 V N 3.996 123.902 119.914 -0.013 0.000 3.141 251 V HA -0.070 4.047 4.120 -0.005 0.000 0.265 251 V C 1.312 177.398 176.094 -0.012 0.000 1.126 251 V CA 1.536 63.829 62.300 -0.012 0.000 1.141 251 V CB -0.291 31.527 31.823 -0.009 0.000 0.743 251 V HN 0.557 nan 8.190 nan 0.000 0.492 252 E N -0.231 119.961 120.200 -0.013 0.000 2.479 252 E HA 0.105 4.452 4.350 -0.005 0.000 0.193 252 E C 0.967 177.558 176.600 -0.015 0.000 1.049 252 E CA 0.032 56.424 56.400 -0.012 0.000 0.870 252 E CB 0.358 30.052 29.700 -0.011 0.000 0.944 252 E HN 0.480 nan 8.360 nan 0.000 0.492 253 S N 0.638 116.327 115.700 -0.018 0.000 2.592 253 S HA 0.012 4.480 4.470 -0.005 0.000 0.271 253 S C 0.507 175.093 174.600 -0.024 0.000 1.326 253 S CA -0.555 57.632 58.200 -0.022 0.000 1.024 253 S CB 0.884 64.068 63.200 -0.027 0.000 0.921 253 S HN -0.036 nan 8.310 nan 0.000 0.527 254 D N 1.952 122.337 120.400 -0.025 0.000 2.305 254 D HA 0.168 4.805 4.640 -0.005 0.000 0.206 254 D C 0.305 176.584 176.300 -0.034 0.000 0.974 254 D CA 0.390 54.375 54.000 -0.025 0.000 0.871 254 D CB -0.120 40.666 40.800 -0.022 0.000 0.947 254 D HN 0.477 nan 8.370 nan 0.000 0.516 255 L N 1.646 122.846 121.223 -0.039 0.000 2.490 255 L HA 0.128 4.465 4.340 -0.005 0.000 0.274 255 L C 0.725 177.555 176.870 -0.066 0.000 1.201 255 L CA 0.341 55.150 54.840 -0.052 0.000 0.869 255 L CB 0.251 42.278 42.059 -0.054 0.000 1.123 255 L HN -0.048 nan 8.230 nan 0.000 0.484 256 K N 2.475 122.824 120.400 -0.086 0.000 2.532 256 K HA 0.681 4.998 4.320 -0.005 0.000 0.265 256 K C -2.960 173.525 176.600 -0.191 0.000 0.948 256 K CA -1.908 54.310 56.287 -0.115 0.000 0.842 256 K CB 1.524 33.977 32.500 -0.079 0.000 1.392 256 K HN 0.151 nan 8.250 nan 0.000 0.436 257 P HA 0.213 nan 4.420 nan 0.000 0.275 257 P C -1.442 175.579 177.300 -0.466 0.000 1.228 257 P CA -0.363 62.379 63.100 -0.595 0.000 0.786 257 P CB 0.408 31.326 31.700 -1.304 0.000 0.927 258 N N -0.481 118.036 118.700 -0.304 0.000 2.478 258 N HA 0.114 4.851 4.740 -0.005 0.000 0.291 258 N C 0.561 176.114 175.510 0.072 0.000 1.090 258 N CA -0.464 52.559 53.050 -0.045 0.000 0.911 258 N CB 0.729 39.194 38.487 -0.037 0.000 1.546 258 N HN 0.380 nan 8.380 nan 0.000 0.500 259 H N 1.967 121.126 119.070 0.149 0.000 2.421 259 H HA -0.017 4.536 4.556 -0.005 0.000 0.298 259 H C 1.309 176.674 175.328 0.062 0.000 1.087 259 H CA 1.963 58.102 56.048 0.151 0.000 1.330 259 H CB 0.469 30.307 29.762 0.126 0.000 1.388 259 H HN 0.691 nan 8.280 nan 0.000 0.526 260 E N 0.614 120.809 120.200 -0.010 0.000 2.077 260 E HA -0.150 4.197 4.350 -0.005 0.000 0.193 260 E C 2.056 178.593 176.600 -0.104 0.000 0.989 260 E CA 1.641 57.996 56.400 -0.076 0.000 0.800 260 E CB -0.022 29.671 29.700 -0.012 0.000 0.746 260 E HN 0.692 nan 8.360 nan 0.000 0.452 261 E N -0.669 119.487 120.200 -0.074 0.000 2.106 261 E HA -0.125 4.222 4.350 -0.005 0.000 0.192 261 E C 2.147 178.692 176.600 -0.092 0.000 0.984 261 E CA 1.064 57.419 56.400 -0.075 0.000 0.806 261 E CB 0.015 29.674 29.700 -0.068 0.000 0.750 261 E HN 0.093 nan 8.360 nan 0.000 0.458 262 V N 1.651 121.503 119.914 -0.103 0.000 2.287 262 V HA -0.277 3.840 4.120 -0.005 0.000 0.248 262 V C 2.299 178.313 176.094 -0.134 0.000 1.053 262 V CA 1.579 63.827 62.300 -0.087 0.000 1.027 262 V CB -0.395 31.428 31.823 -0.001 0.000 0.646 262 V HN 0.274 nan 8.190 nan 0.000 0.447 263 L N -0.310 120.760 121.223 -0.256 0.000 2.046 263 L HA -0.146 4.191 4.340 -0.005 0.000 0.208 263 L C 2.705 179.513 176.870 -0.104 0.000 1.077 263 L CA 1.521 56.238 54.840 -0.204 0.000 0.747 263 L CB -0.772 41.129 42.059 -0.263 0.000 0.896 263 L HN 0.368 nan 8.230 nan 0.000 0.432 264 A N -0.417 122.346 122.820 -0.096 0.000 1.877 264 A HA -0.196 4.121 4.320 -0.005 0.000 0.216 264 A C 2.357 179.910 177.584 -0.052 0.000 1.186 264 A CA 2.348 54.347 52.037 -0.063 0.000 0.620 264 A CB -0.912 18.053 19.000 -0.058 0.000 0.822 264 A HN 0.376 nan 8.150 nan 0.000 0.443 265 T N -0.292 114.229 114.554 -0.056 0.000 2.821 265 T HA -0.013 4.334 4.350 -0.005 0.000 0.267 265 T C 1.958 176.637 174.700 -0.036 0.000 1.046 265 T CA 1.352 63.422 62.100 -0.050 0.000 1.139 265 T CB -0.589 68.246 68.868 -0.055 0.000 0.871 265 T HN 0.581 nan 8.240 nan 0.000 0.454 266 G N 1.198 109.984 108.800 -0.024 0.000 2.421 266 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.216 266 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.216 266 G C 1.837 176.739 174.900 0.003 0.000 1.171 266 G CA 0.872 45.975 45.100 0.006 0.000 0.775 266 G HN 0.571 nan 8.290 nan 0.000 0.543 267 A N 0.083 122.894 122.820 -0.015 0.000 1.933 267 A HA -0.074 4.244 4.320 -0.005 0.000 0.218 267 A C 2.305 179.882 177.584 -0.011 0.000 1.175 267 A CA 2.216 54.245 52.037 -0.014 0.000 0.628 267 A CB -0.423 18.564 19.000 -0.022 0.000 0.814 267 A HN 0.410 nan 8.150 nan 0.000 0.444 268 Q N -0.392 119.397 119.800 -0.019 0.000 2.124 268 Q HA -0.079 4.258 4.340 -0.005 0.000 0.202 268 Q C 1.929 177.921 176.000 -0.014 0.000 0.977 268 Q CA 1.440 57.230 55.803 -0.022 0.000 0.850 268 Q CB -0.086 28.631 28.738 -0.035 0.000 0.901 268 Q HN 0.470 nan 8.270 nan 0.000 0.429 269 R N -0.754 119.746 120.500 -0.000 0.000 2.317 269 R HA 0.251 4.588 4.340 -0.005 0.000 0.208 269 R C 1.676 178.036 176.300 0.100 0.000 0.914 269 R CA 0.649 56.775 56.100 0.044 0.000 1.060 269 R CB -0.103 30.215 30.300 0.029 0.000 1.015 269 R HN 0.308 nan 8.270 nan 0.000 0.498 270 A N 1.251 124.100 122.820 0.048 0.000 1.940 270 A HA -0.226 4.091 4.320 -0.005 0.000 0.219 270 A C 2.081 179.674 177.584 0.014 0.000 1.176 270 A CA 1.656 53.709 52.037 0.026 0.000 0.631 270 A CB -0.266 18.733 19.000 -0.001 0.000 0.814 270 A HN 0.386 nan 8.150 nan 0.000 0.446 271 E N -0.781 119.427 120.200 0.013 0.000 2.047 271 E HA -0.168 4.179 4.350 -0.005 0.000 0.191 271 E C 1.889 178.490 176.600 0.002 0.000 0.987 271 E CA 1.216 57.618 56.400 0.004 0.000 0.799 271 E CB -0.187 29.512 29.700 -0.003 0.000 0.752 271 E HN 0.431 nan 8.360 nan 0.000 0.449 272 L N 0.606 121.827 121.223 -0.003 0.000 2.093 272 L HA -0.073 4.265 4.340 -0.005 0.000 0.208 272 L C 2.364 179.210 176.870 -0.040 0.000 1.085 272 L CA 1.709 56.496 54.840 -0.090 0.000 0.755 272 L CB -0.439 41.553 42.059 -0.113 0.000 0.904 272 L HN 0.294 nan 8.230 nan 0.000 0.435 273 M N -0.877 118.776 119.600 0.089 0.000 2.132 273 M HA -0.214 4.263 4.480 -0.005 0.000 0.263 273 M C 2.282 178.584 176.300 0.004 0.000 1.065 273 M CA 1.990 57.319 55.300 0.048 0.000 1.122 273 M CB -0.461 32.178 32.600 0.064 0.000 1.365 273 M HN 0.478 nan 8.290 nan 0.000 0.411 274 Q N -0.967 118.819 119.800 -0.023 0.000 2.050 274 Q HA -0.202 4.135 4.340 -0.005 0.000 0.202 274 Q C 2.138 178.210 176.000 0.121 0.000 0.980 274 Q CA 2.270 58.072 55.803 -0.002 0.000 0.840 274 Q CB -0.429 28.304 28.738 -0.008 0.000 0.898 274 Q HN 0.615 nan 8.270 nan 0.000 0.424 275 S N -0.396 115.374 115.700 0.116 0.000 2.370 275 S HA -0.178 4.289 4.470 -0.005 0.000 0.226 275 S C 1.449 176.232 174.600 0.305 0.000 1.033 275 S CA 1.313 59.608 58.200 0.157 0.000 1.011 275 S CB -0.615 62.642 63.200 0.095 0.000 0.852 275 S HN 0.677 nan 8.310 nan 0.000 0.457 276 W N 1.429 122.805 121.300 0.127 0.000 2.333 276 W HA -0.086 4.578 4.660 0.006 0.000 0.316 276 W C 1.721 178.392 176.519 0.253 0.000 1.215 276 W CA 1.144 58.650 57.345 0.269 0.000 1.278 276 W CB -1.325 28.284 29.460 0.249 0.000 1.154 276 W HN 0.368 nan 8.180 nan 0.000 0.486 277 F N 0.976 120.953 119.950 0.045 0.000 2.126 277 F HA -0.183 4.347 4.527 0.004 0.000 0.299 277 F C 2.410 178.176 175.800 -0.056 0.000 1.096 277 F CA 2.108 60.038 58.000 -0.116 0.000 1.255 277 F CB -1.166 37.797 39.000 -0.060 0.000 0.997 277 F HN -0.002 nan 8.300 nan 0.000 0.479 278 E N -0.164 120.162 120.200 0.210 0.000 2.077 278 E HA -0.206 4.141 4.350 -0.005 0.000 0.193 278 E C 2.110 178.759 176.600 0.081 0.000 0.989 278 E CA 1.199 57.670 56.400 0.118 0.000 0.800 278 E CB -0.131 29.635 29.700 0.111 0.000 0.746 278 E HN 0.385 nan 8.360 nan 0.000 0.452 279 K N 0.281 120.757 120.400 0.126 0.000 2.155 279 K HA -0.032 4.285 4.320 -0.005 0.000 0.203 279 K C 2.103 178.720 176.600 0.029 0.000 1.052 279 K CA 0.615 56.966 56.287 0.106 0.000 0.948 279 K CB 0.049 32.665 32.500 0.193 0.000 0.728 279 K HN 0.109 nan 8.250 nan 0.000 0.448 280 I N 1.143 121.685 120.570 -0.046 0.000 2.179 280 I HA -0.296 3.871 4.170 -0.005 0.000 0.242 280 I C 2.220 178.226 176.117 -0.184 0.000 1.088 280 I CA 1.326 62.498 61.300 -0.214 0.000 1.357 280 I CB -0.232 37.431 38.000 -0.561 0.000 1.051 280 I HN 0.103 nan 8.210 nan 0.000 0.409 281 I N 0.499 120.978 120.570 -0.151 0.000 2.163 281 I HA -0.332 3.836 4.170 -0.005 0.000 0.243 281 I C 2.592 178.674 176.117 -0.058 0.000 1.085 281 I CA 1.554 62.791 61.300 -0.104 0.000 1.347 281 I CB -0.528 37.439 38.000 -0.055 0.000 1.044 281 I HN 0.311 nan 8.210 nan 0.000 0.408 282 E N 1.433 121.617 120.200 -0.027 0.000 2.169 282 E HA -0.285 4.062 4.350 -0.005 0.000 0.202 282 E C 1.725 178.312 176.600 -0.022 0.000 1.016 282 E CA 1.650 58.044 56.400 -0.010 0.000 0.817 282 E CB 0.076 29.783 29.700 0.012 0.000 0.736 282 E HN 0.441 nan 8.360 nan 0.000 0.462 283 K N -0.158 120.219 120.400 -0.039 0.000 2.374 283 K HA 0.170 4.487 4.320 -0.005 0.000 0.196 283 K C 0.136 176.701 176.600 -0.059 0.000 1.023 283 K CA -0.315 55.947 56.287 -0.042 0.000 1.103 283 K CB 0.347 32.822 32.500 -0.041 0.000 0.848 283 K HN 0.144 nan 8.250 nan 0.000 0.528 284 L N 3.071 124.250 121.223 -0.073 0.000 2.490 284 L HA 0.045 4.382 4.340 -0.005 0.000 0.274 284 L C -2.109 174.731 176.870 -0.049 0.000 1.201 284 L CA -1.753 53.041 54.840 -0.076 0.000 0.869 284 L CB -0.107 41.901 42.059 -0.084 0.000 1.123 284 L HN -0.186 nan 8.230 nan 0.000 0.484 285 P HA -0.015 nan 4.420 nan 0.000 0.260 285 P C -1.080 176.206 177.300 -0.024 0.000 1.172 285 P CA 0.320 63.402 63.100 -0.030 0.000 0.760 285 P CB 0.411 32.094 31.700 -0.028 0.000 0.773 286 K N 2.689 123.079 120.400 -0.017 0.000 2.206 286 K HA 0.390 4.707 4.320 -0.005 0.000 0.264 286 K C -0.094 176.501 176.600 -0.009 0.000 0.967 286 K CA -0.450 55.830 56.287 -0.012 0.000 0.844 286 K CB 0.916 33.411 32.500 -0.008 0.000 1.099 286 K HN 0.327 nan 8.250 nan 0.000 0.441 287 D N 0.000 120.396 120.400 -0.006 0.000 6.856 287 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 287 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 287 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683