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 3e9r_1_A DATA FIRST_RESID 3 DATA SEQUENCE ESVTANIENV KKVAHHIQKL TSIVPEIGII CGSGLGKLAD GVKDKITIPY DATA SEQUENCE TKIPNFPQTS VVGHSGNLIF 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 0.000 176.586 176.600 -0.023 0.000 1.382 3 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 S N -0.371 115.309 115.700 -0.034 0.000 2.843 4 S HA 0.730 5.204 4.470 0.007 0.000 0.301 4 S C -1.041 173.524 174.600 -0.059 0.000 1.206 4 S CA 0.338 58.511 58.200 -0.044 0.000 0.875 4 S CB 1.272 64.442 63.200 -0.049 0.000 1.248 4 S HN 1.307 nan 8.310 nan 0.000 0.555 5 V N 2.897 122.762 119.914 -0.081 0.000 2.427 5 V HA 0.308 4.432 4.120 0.007 0.000 0.268 5 V C 0.249 176.279 176.094 -0.106 0.000 1.046 5 V CA -0.148 62.099 62.300 -0.088 0.000 0.970 5 V CB 0.468 32.230 31.823 -0.103 0.000 1.001 5 V HN 0.857 nan 8.190 nan 0.000 0.476 6 T N 4.613 119.119 114.554 -0.080 0.000 2.870 6 T HA 0.255 4.609 4.350 0.007 0.000 0.300 6 T C 0.894 175.536 174.700 -0.097 0.000 0.989 6 T CA 0.164 62.215 62.100 -0.082 0.000 1.139 6 T CB 1.091 69.929 68.868 -0.050 0.000 0.920 6 T HN 0.885 nan 8.240 nan 0.000 0.537 7 A N 4.014 126.752 122.820 -0.136 0.000 2.810 7 A HA 0.196 4.520 4.320 0.007 0.000 0.247 7 A C 0.892 178.405 177.584 -0.119 0.000 1.576 7 A CA -0.807 51.121 52.037 -0.182 0.000 1.294 7 A CB -1.084 17.750 19.000 -0.277 0.000 0.976 7 A HN 0.847 nan 8.150 nan 0.000 0.631 8 N N -0.945 117.754 118.700 -0.000 0.000 2.447 8 N HA 0.277 5.021 4.740 0.007 0.000 0.271 8 N C 0.627 176.298 175.510 0.267 0.000 1.226 8 N CA -0.870 52.263 53.050 0.138 0.000 0.980 8 N CB 0.233 38.763 38.487 0.071 0.000 1.206 8 N HN -0.009 nan 8.380 nan 0.000 0.558 9 I N -0.118 120.628 120.570 0.294 0.000 2.286 9 I HA -0.181 3.993 4.170 0.007 0.000 0.248 9 I C 1.534 177.695 176.117 0.074 0.000 1.115 9 I CA 1.577 62.977 61.300 0.167 0.000 1.392 9 I CB -0.557 37.385 38.000 -0.098 0.000 1.065 9 I HN 0.634 nan 8.210 nan 0.000 0.418 10 E N 0.533 120.761 120.200 0.047 0.000 2.031 10 E HA -0.197 4.157 4.350 0.007 0.000 0.193 10 E C 2.009 178.616 176.600 0.012 0.000 0.994 10 E CA 1.634 58.046 56.400 0.020 0.000 0.800 10 E CB -0.374 29.336 29.700 0.017 0.000 0.752 10 E HN 0.460 nan 8.360 nan 0.000 0.447 11 N N -0.046 118.664 118.700 0.017 0.000 2.188 11 N HA -0.101 4.644 4.740 0.007 0.000 0.184 11 N C 1.791 177.298 175.510 -0.005 0.000 1.018 11 N CA 0.844 53.892 53.050 -0.004 0.000 0.858 11 N CB -0.330 38.143 38.487 -0.024 0.000 0.989 11 N HN 0.013 nan 8.380 nan 0.000 0.426 12 V N 1.358 121.291 119.914 0.032 0.000 2.427 12 V HA -0.156 3.968 4.120 0.007 0.000 0.248 12 V C 2.170 178.261 176.094 -0.004 0.000 1.051 12 V CA 1.356 63.685 62.300 0.048 0.000 1.048 12 V CB -0.339 31.594 31.823 0.183 0.000 0.666 12 V HN 0.282 nan 8.190 nan 0.000 0.456 13 K N -0.106 120.256 120.400 -0.064 0.000 2.057 13 K HA -0.165 4.159 4.320 0.007 0.000 0.207 13 K C 2.302 178.634 176.600 -0.447 0.000 1.049 13 K CA 1.300 57.401 56.287 -0.311 0.000 0.931 13 K CB -0.163 32.193 32.500 -0.241 0.000 0.714 13 K HN 0.383 nan 8.250 nan 0.000 0.440 14 K N 0.449 120.758 120.400 -0.152 0.000 2.026 14 K HA -0.125 4.199 4.320 0.007 0.000 0.208 14 K C 2.072 178.686 176.600 0.023 0.000 1.048 14 K CA 1.324 57.595 56.287 -0.027 0.000 0.929 14 K CB -0.116 32.395 32.500 0.017 0.000 0.713 14 K HN -0.047 nan 8.250 nan 0.000 0.439 15 V N 1.318 121.243 119.914 0.019 0.000 2.261 15 V HA -0.270 3.854 4.120 0.007 0.000 0.246 15 V C 2.377 178.542 176.094 0.117 0.000 1.047 15 V CA 2.082 64.437 62.300 0.092 0.000 1.015 15 V CB -0.738 31.157 31.823 0.120 0.000 0.642 15 V HN 0.371 nan 8.190 nan 0.000 0.446 16 A N -0.805 122.039 122.820 0.040 0.000 1.908 16 A HA -0.285 4.039 4.320 0.007 0.000 0.218 16 A C 1.994 179.647 177.584 0.116 0.000 1.181 16 A CA 2.241 54.314 52.037 0.060 0.000 0.627 16 A CB -0.952 18.053 19.000 0.008 0.000 0.818 16 A HN 0.760 nan 8.150 nan 0.000 0.445 17 H N -2.610 116.508 119.070 0.079 0.000 2.387 17 H HA -0.142 4.418 4.556 0.007 0.000 0.299 17 H C 2.200 177.556 175.328 0.047 0.000 1.090 17 H CA 0.990 57.067 56.048 0.048 0.000 1.332 17 H CB -0.114 29.675 29.762 0.046 0.000 1.386 17 H HN 0.664 nan 8.280 nan 0.000 0.516 18 H N 1.209 120.352 119.070 0.123 0.000 2.321 18 H HA -0.115 4.445 4.556 0.006 0.000 0.300 18 H C 2.225 177.564 175.328 0.018 0.000 1.087 18 H CA 1.624 57.709 56.048 0.061 0.000 1.319 18 H CB -0.033 29.762 29.762 0.055 0.000 1.379 18 H HN 0.308 nan 8.280 nan 0.000 0.501 19 I N 0.890 121.528 120.570 0.113 0.000 2.264 19 I HA -0.284 3.890 4.170 0.007 0.000 0.248 19 I C 2.483 178.508 176.117 -0.155 0.000 1.111 19 I CA 1.242 62.532 61.300 -0.016 0.000 1.382 19 I CB -0.254 37.771 38.000 0.042 0.000 1.060 19 I HN 0.318 nan 8.210 nan 0.000 0.418 20 Q N 0.385 120.138 119.800 -0.079 0.000 2.436 20 Q HA -0.129 4.215 4.340 0.007 0.000 0.209 20 Q C 1.844 177.770 176.000 -0.123 0.000 0.965 20 Q CA 0.788 56.530 55.803 -0.100 0.000 0.910 20 Q CB 0.084 28.817 28.738 -0.007 0.000 0.980 20 Q HN 0.459 nan 8.270 nan 0.000 0.491 21 K N -0.147 120.164 120.400 -0.149 0.000 2.365 21 K HA 0.036 4.360 4.320 0.007 0.000 0.197 21 K C 1.514 178.003 176.600 -0.185 0.000 1.042 21 K CA 0.462 56.648 56.287 -0.168 0.000 0.987 21 K CB 0.389 32.763 32.500 -0.210 0.000 0.779 21 K HN 0.200 nan 8.250 nan 0.000 0.484 22 L N -0.481 120.614 121.223 -0.212 0.000 2.357 22 L HA 0.074 4.418 4.340 0.007 0.000 0.211 22 L C 1.091 177.851 176.870 -0.182 0.000 1.075 22 L CA 0.414 55.144 54.840 -0.183 0.000 0.830 22 L CB 0.614 42.572 42.059 -0.168 0.000 0.996 22 L HN -0.023 nan 8.230 nan 0.000 0.467 23 T N -1.899 112.504 114.554 -0.252 0.000 2.900 23 T HA 0.270 4.624 4.350 0.007 0.000 0.303 23 T C 0.489 175.056 174.700 -0.221 0.000 1.142 23 T CA -0.139 61.803 62.100 -0.263 0.000 1.007 23 T CB 1.773 70.368 68.868 -0.455 0.000 1.156 23 T HN 0.070 nan 8.240 nan 0.000 0.490 24 S N 2.575 118.188 115.700 -0.146 0.000 2.540 24 S HA 0.344 4.818 4.470 0.007 0.000 0.218 24 S C 0.675 175.230 174.600 -0.075 0.000 0.977 24 S CA -0.377 57.763 58.200 -0.099 0.000 0.918 24 S CB -0.541 62.621 63.200 -0.063 0.000 0.806 24 S HN 0.694 nan 8.310 nan 0.000 0.496 25 I N 2.817 123.335 120.570 -0.088 0.000 2.587 25 I HA 0.082 4.256 4.170 0.007 0.000 0.284 25 I C -0.479 175.659 176.117 0.036 0.000 1.134 25 I CA -0.182 61.118 61.300 0.001 0.000 1.410 25 I CB 0.819 38.868 38.000 0.083 0.000 1.392 25 I HN 0.020 nan 8.210 nan 0.000 0.545 26 V N 9.347 129.300 119.914 0.064 0.000 2.304 26 V HA 0.220 4.344 4.120 0.007 0.000 0.269 26 V C -2.009 174.157 176.094 0.119 0.000 1.036 26 V CA -1.695 60.656 62.300 0.085 0.000 0.840 26 V CB 0.578 32.431 31.823 0.049 0.000 1.036 26 V HN 0.589 nan 8.190 nan 0.000 0.466 27 P HA 0.244 nan 4.420 nan 0.000 0.271 27 P C 0.251 177.602 177.300 0.085 0.000 1.216 27 P CA -0.023 63.163 63.100 0.144 0.000 0.771 27 P CB 1.173 32.972 31.700 0.164 0.000 0.864 28 E N 1.439 121.671 120.200 0.054 0.000 2.389 28 E HA 0.181 4.535 4.350 0.007 0.000 0.199 28 E C 0.268 176.880 176.600 0.020 0.000 0.978 28 E CA 0.292 56.712 56.400 0.033 0.000 0.912 28 E CB 0.211 29.924 29.700 0.021 0.000 0.907 28 E HN 0.430 nan 8.360 nan 0.000 0.494 29 I N 0.438 121.018 120.570 0.017 0.000 2.498 29 I HA 0.392 4.566 4.170 0.007 0.000 0.290 29 I C -0.024 176.094 176.117 0.003 0.000 1.032 29 I CA -1.001 60.302 61.300 0.004 0.000 1.073 29 I CB 2.214 40.210 38.000 -0.006 0.000 1.251 29 I HN -0.116 nan 8.210 nan 0.000 0.426 30 G N 6.517 115.320 108.800 0.005 0.000 2.388 30 G HA2 0.813 4.777 3.960 0.007 0.000 0.330 30 G HA3 0.813 4.777 3.960 0.007 0.000 0.330 30 G C -0.889 174.023 174.900 0.020 0.000 1.142 30 G CA -0.442 44.656 45.100 -0.003 0.000 0.908 30 G HN 0.477 nan 8.290 nan 0.000 0.473 31 I N 1.995 122.576 120.570 0.018 0.000 2.478 31 I HA 0.310 4.484 4.170 0.007 0.000 0.287 31 I C -0.614 175.530 176.117 0.045 0.000 1.042 31 I CA -0.613 60.726 61.300 0.065 0.000 1.067 31 I CB 2.332 40.385 38.000 0.089 0.000 1.233 31 I HN 0.226 nan 8.210 nan 0.000 0.431 32 I N 5.222 125.826 120.570 0.057 0.000 2.307 32 I HA 0.234 4.408 4.170 0.007 0.000 0.289 32 I C -0.089 176.039 176.117 0.018 0.000 1.021 32 I CA -0.450 60.869 61.300 0.032 0.000 1.224 32 I CB 1.006 39.015 38.000 0.016 0.000 1.376 32 I HN 0.561 nan 8.210 nan 0.000 0.470 33 C N 6.111 125.410 119.300 -0.001 0.000 2.657 33 C HA 0.417 4.881 4.460 0.007 0.000 0.404 33 C C 1.277 176.260 174.990 -0.011 0.000 1.369 33 C CA -0.260 58.740 59.018 -0.030 0.000 1.665 33 C CB -1.321 26.399 27.740 -0.033 0.000 2.453 33 C HN 0.967 nan 8.230 nan 0.000 0.599 34 G N 2.046 110.836 108.800 -0.017 0.000 2.971 34 G HA2 0.522 4.486 3.960 0.007 0.000 0.235 34 G HA3 0.522 4.486 3.960 0.007 0.000 0.235 34 G C -0.217 174.698 174.900 0.024 0.000 1.351 34 G CA -0.278 44.842 45.100 0.033 0.000 1.039 34 G HN 0.732 nan 8.290 nan 0.000 0.563 35 S N -0.985 114.755 115.700 0.066 0.000 2.599 35 S HA 0.339 4.813 4.470 0.007 0.000 0.303 35 S C 1.645 176.260 174.600 0.025 0.000 1.267 35 S CA 1.628 59.865 58.200 0.061 0.000 1.055 35 S CB -0.291 62.969 63.200 0.100 0.000 0.790 35 S HN 2.404 nan 8.310 nan 0.000 0.500 36 G N 3.404 112.214 108.800 0.016 0.000 2.199 36 G HA2 -0.204 3.760 3.960 0.007 0.000 0.254 36 G HA3 -0.204 3.760 3.960 0.007 0.000 0.254 36 G C 0.432 175.279 174.900 -0.088 0.000 0.982 36 G CA 0.411 45.512 45.100 0.002 0.000 0.632 36 G HN 0.786 nan 8.290 nan 0.000 0.529 37 L N 1.210 122.362 121.223 -0.119 0.000 2.965 37 L HA 0.350 4.694 4.340 0.007 0.000 0.254 37 L C 2.409 179.224 176.870 -0.091 0.000 1.220 37 L CA 0.475 55.213 54.840 -0.171 0.000 1.023 37 L CB 0.167 42.074 42.059 -0.253 0.000 1.355 37 L HN 0.245 nan 8.230 nan 0.000 0.545 38 G N 0.389 109.158 108.800 -0.053 0.000 2.450 38 G HA2 -0.237 3.727 3.960 0.007 0.000 0.220 38 G HA3 -0.237 3.727 3.960 0.007 0.000 0.220 38 G C 1.580 176.460 174.900 -0.034 0.000 1.130 38 G CA 0.514 45.595 45.100 -0.032 0.000 0.760 38 G HN 0.293 nan 8.290 nan 0.000 0.557 39 K N -0.686 119.692 120.400 -0.037 0.000 2.365 39 K HA 0.190 4.514 4.320 0.007 0.000 0.197 39 K C 2.213 178.795 176.600 -0.031 0.000 1.042 39 K CA -0.119 56.151 56.287 -0.028 0.000 0.987 39 K CB -0.080 32.407 32.500 -0.021 0.000 0.779 39 K HN 0.218 nan 8.250 nan 0.000 0.484 40 L N 1.386 122.582 121.223 -0.045 0.000 2.013 40 L HA -0.257 4.087 4.340 0.007 0.000 0.212 40 L C 2.189 179.045 176.870 -0.024 0.000 1.073 40 L CA 1.930 56.747 54.840 -0.038 0.000 0.753 40 L CB -0.631 41.393 42.059 -0.058 0.000 0.890 40 L HN 0.156 nan 8.230 nan 0.000 0.432 41 A N -0.827 121.974 122.820 -0.031 0.000 1.927 41 A HA -0.293 4.031 4.320 0.007 0.000 0.220 41 A C 2.001 179.573 177.584 -0.020 0.000 1.185 41 A CA 2.229 54.249 52.037 -0.029 0.000 0.639 41 A CB -0.912 18.065 19.000 -0.039 0.000 0.820 41 A HN 0.612 nan 8.150 nan 0.000 0.451 42 D N -0.792 119.597 120.400 -0.019 0.000 2.219 42 D HA -0.058 4.586 4.640 0.007 0.000 0.205 42 D C 1.949 178.247 176.300 -0.004 0.000 0.970 42 D CA 1.268 55.261 54.000 -0.013 0.000 0.851 42 D CB -0.452 40.340 40.800 -0.013 0.000 0.943 42 D HN 0.505 nan 8.370 nan 0.000 0.488 43 G N 0.713 109.513 108.800 -0.001 0.000 2.511 43 G HA2 -0.042 3.922 3.960 0.007 0.000 0.217 43 G HA3 -0.042 3.922 3.960 0.007 0.000 0.217 43 G C 0.876 175.783 174.900 0.012 0.000 1.133 43 G CA -0.035 45.070 45.100 0.008 0.000 0.792 43 G HN 0.118 nan 8.290 nan 0.000 0.539 44 V N 2.359 122.278 119.914 0.009 0.000 2.521 44 V HA 0.190 4.314 4.120 0.007 0.000 0.286 44 V C -0.033 176.072 176.094 0.017 0.000 1.034 44 V CA -0.209 62.099 62.300 0.014 0.000 1.045 44 V CB 1.008 32.837 31.823 0.009 0.000 0.974 44 V HN 0.163 nan 8.190 nan 0.000 0.480 45 K N 2.801 123.214 120.400 0.022 0.000 2.139 45 K HA 0.339 4.663 4.320 0.007 0.000 0.243 45 K C 0.189 176.805 176.600 0.027 0.000 0.983 45 K CA -0.875 55.425 56.287 0.022 0.000 0.890 45 K CB 0.594 33.106 32.500 0.020 0.000 1.090 45 K HN 0.645 nan 8.250 nan 0.000 0.445 46 D N 1.024 121.438 120.400 0.023 0.000 2.686 46 D HA -0.182 4.462 4.640 0.007 0.000 0.235 46 D C -0.658 175.664 176.300 0.037 0.000 1.160 46 D CA 1.103 55.118 54.000 0.025 0.000 0.645 46 D CB -0.597 40.217 40.800 0.024 0.000 1.039 46 D HN 0.585 nan 8.370 nan 0.000 0.423 47 K N -0.137 120.285 120.400 0.038 0.000 2.139 47 K HA 0.679 5.003 4.320 0.007 0.000 0.243 47 K C -0.128 176.508 176.600 0.060 0.000 0.983 47 K CA -1.067 55.254 56.287 0.058 0.000 0.890 47 K CB 1.970 34.498 32.500 0.047 0.000 1.090 47 K HN 0.241 nan 8.250 nan 0.000 0.445 48 I N 1.087 121.716 120.570 0.099 0.000 2.465 48 I HA 0.237 4.411 4.170 0.007 0.000 0.291 48 I C -1.329 174.861 176.117 0.121 0.000 1.014 48 I CA -0.369 60.984 61.300 0.088 0.000 1.093 48 I CB 2.269 40.310 38.000 0.068 0.000 1.267 48 I HN 0.728 nan 8.210 nan 0.000 0.431 49 T N 8.287 122.881 114.554 0.068 0.000 2.749 49 T HA 0.548 4.902 4.350 0.007 0.000 0.287 49 T C -0.197 174.534 174.700 0.052 0.000 0.970 49 T CA -0.192 61.938 62.100 0.050 0.000 0.980 49 T CB 0.647 69.516 68.868 0.001 0.000 0.924 49 T HN 0.332 nan 8.240 nan 0.000 0.456 50 I N 5.546 126.160 120.570 0.073 0.000 2.420 50 I HA 0.301 4.475 4.170 0.007 0.000 0.282 50 I C -2.462 173.671 176.117 0.027 0.000 1.019 50 I CA -2.685 58.657 61.300 0.069 0.000 1.130 50 I CB 1.758 39.834 38.000 0.128 0.000 1.262 50 I HN 0.264 nan 8.210 nan 0.000 0.454 51 P HA -0.030 nan 4.420 nan 0.000 0.266 51 P C 0.179 177.525 177.300 0.076 0.000 1.195 51 P CA 0.051 63.134 63.100 -0.028 0.000 0.768 51 P CB 0.335 32.038 31.700 0.004 0.000 0.838 52 Y N 0.982 121.287 120.300 0.008 0.000 2.256 52 Y HA -0.184 4.370 4.550 0.006 0.000 0.288 52 Y C 2.404 178.357 175.900 0.089 0.000 1.155 52 Y CA 1.812 59.932 58.100 0.032 0.000 1.203 52 Y CB -2.218 36.403 38.460 0.267 0.000 0.980 52 Y HN 0.359 nan 8.280 nan 0.000 0.530 53 T N -2.543 112.148 114.554 0.228 0.000 2.977 53 T HA -0.101 4.253 4.350 0.007 0.000 0.271 53 T C 1.405 176.172 174.700 0.112 0.000 1.105 53 T CA 0.907 63.103 62.100 0.161 0.000 1.116 53 T CB -0.042 68.897 68.868 0.119 0.000 0.878 53 T HN 0.037 nan 8.240 nan 0.000 0.509 54 K N 0.720 121.183 120.400 0.104 0.000 2.374 54 K HA 0.386 4.710 4.320 0.007 0.000 0.196 54 K C 0.188 176.839 176.600 0.086 0.000 1.023 54 K CA -0.040 56.303 56.287 0.094 0.000 1.103 54 K CB 0.283 32.842 32.500 0.098 0.000 0.848 54 K HN 0.521 nan 8.250 nan 0.000 0.528 55 I N 3.102 123.700 120.570 0.047 0.000 2.359 55 I HA 0.195 4.369 4.170 0.007 0.000 0.284 55 I C -2.454 173.622 176.117 -0.069 0.000 1.018 55 I CA -2.451 58.821 61.300 -0.046 0.000 1.173 55 I CB 1.380 39.359 38.000 -0.035 0.000 1.326 55 I HN -0.295 nan 8.210 nan 0.000 0.462 56 P HA 0.019 nan 4.420 nan 0.000 0.262 56 P C 0.057 177.329 177.300 -0.047 0.000 1.182 56 P CA 0.381 63.391 63.100 -0.150 0.000 0.761 56 P CB 0.243 31.798 31.700 -0.242 0.000 0.795 57 N N -0.527 118.169 118.700 -0.008 0.000 2.778 57 N HA -0.236 4.508 4.740 0.007 0.000 0.249 57 N C -0.282 175.220 175.510 -0.014 0.000 1.069 57 N CA 0.852 53.892 53.050 -0.017 0.000 0.831 57 N CB -1.739 36.728 38.487 -0.033 0.000 1.142 57 N HN 0.402 nan 8.380 nan 0.000 0.573 58 F N 2.069 121.955 119.950 -0.107 0.000 2.384 58 F HA 0.405 4.936 4.527 0.006 0.000 0.338 58 F C -1.657 174.047 175.800 -0.161 0.000 1.103 58 F CA -1.734 56.174 58.000 -0.153 0.000 1.157 58 F CB 0.817 39.750 39.000 -0.112 0.000 1.167 58 F HN -0.163 nan 8.300 nan 0.000 0.529 59 P HA 0.095 nan 4.420 nan 0.000 0.269 59 P C -1.598 175.764 177.300 0.102 0.000 1.215 59 P CA -0.101 62.715 63.100 -0.473 0.000 0.780 59 P CB 0.480 31.381 31.700 -1.332 0.000 0.898 60 Q N 0.339 120.318 119.800 0.298 0.000 2.312 60 Q HA 0.668 5.012 4.340 0.007 0.000 0.263 60 Q C -0.443 175.865 176.000 0.513 0.000 0.995 60 Q CA -0.459 55.617 55.803 0.456 0.000 0.853 60 Q CB 2.393 31.312 28.738 0.302 0.000 1.300 60 Q HN 0.350 nan 8.270 nan 0.000 0.448 61 T N 0.149 114.946 114.554 0.406 0.000 2.840 61 T HA 0.399 4.753 4.350 0.007 0.000 0.317 61 T C -1.411 173.364 174.700 0.125 0.000 1.401 61 T CA -0.460 61.767 62.100 0.210 0.000 1.028 61 T CB 1.655 70.416 68.868 -0.179 0.000 1.317 61 T HN 0.471 nan 8.240 nan 0.000 0.495 62 S N 1.350 117.101 115.700 0.086 0.000 2.475 62 S HA 0.712 5.186 4.470 0.007 0.000 0.298 62 S C -0.315 174.299 174.600 0.024 0.000 1.119 62 S CA -0.755 57.473 58.200 0.047 0.000 1.085 62 S CB 1.454 64.681 63.200 0.045 0.000 1.028 62 S HN 0.947 nan 8.310 nan 0.000 0.489 63 V N 0.925 120.847 119.914 0.013 0.000 2.495 63 V HA 0.923 5.047 4.120 0.007 0.000 0.298 63 V C 0.787 176.915 176.094 0.057 0.000 1.031 63 V CA 0.156 62.469 62.300 0.022 0.000 0.871 63 V CB -0.111 31.704 31.823 -0.013 0.000 0.988 63 V HN 1.472 nan 8.190 nan 0.000 0.432 64 V N 3.743 123.690 119.914 0.055 0.000 0.689 64 V HA -0.260 3.864 4.120 0.007 0.000 0.092 64 V C 1.686 177.780 176.094 -0.001 0.000 0.807 64 V CA 2.374 64.708 62.300 0.057 0.000 3.104 64 V CB -1.853 30.044 31.823 0.124 0.000 0.206 64 V HN 2.088 nan 8.190 nan 0.000 0.123 65 G N 0.454 109.200 108.800 -0.090 0.000 3.651 65 G HA2 0.580 4.544 3.960 0.007 0.000 0.279 65 G HA3 0.580 4.544 3.960 0.007 0.000 0.279 65 G C 0.215 174.822 174.900 -0.488 0.000 1.024 65 G CA 0.781 45.704 45.100 -0.295 0.000 0.813 65 G HN 1.295 nan 8.290 nan 0.000 0.518 66 H N -0.359 118.708 119.070 -0.005 0.000 2.855 66 H HA 0.424 4.984 4.556 0.007 0.000 0.363 66 H C -0.385 174.926 175.328 -0.028 0.000 1.185 66 H CA -0.680 55.360 56.048 -0.014 0.000 1.174 66 H CB 1.591 31.338 29.762 -0.026 0.000 1.857 66 H HN 0.077 nan 8.280 nan 0.000 0.565 67 S N 0.368 116.130 115.700 0.103 0.000 2.558 67 S HA 0.094 4.568 4.470 0.007 0.000 0.287 67 S C 0.843 175.368 174.600 -0.125 0.000 1.321 67 S CA -0.075 58.138 58.200 0.021 0.000 1.048 67 S CB 0.085 63.307 63.200 0.037 0.000 0.844 67 S HN 0.751 nan 8.310 nan 0.000 0.512 68 G N 3.340 111.972 108.800 -0.279 0.000 2.699 68 G HA2 0.258 4.222 3.960 0.007 0.000 0.246 68 G HA3 0.258 4.222 3.960 0.007 0.000 0.246 68 G C -0.401 173.824 174.900 -1.126 0.000 1.219 68 G CA -0.502 44.173 45.100 -0.709 0.000 0.866 68 G HN 0.826 nan 8.290 nan 0.000 0.572 69 N N -0.934 117.180 118.700 -0.977 0.000 2.229 69 N HA 0.338 5.082 4.740 0.007 0.000 0.298 69 N C -1.543 173.827 175.510 -0.234 0.000 1.114 69 N CA -0.652 52.067 53.050 -0.553 0.000 0.776 69 N CB 2.476 40.818 38.487 -0.241 0.000 1.501 69 N HN 0.217 nan 8.380 nan 0.000 0.474 70 L N 2.108 123.343 121.223 0.021 0.000 2.272 70 L HA 0.550 4.894 4.340 0.007 0.000 0.289 70 L C -0.640 176.214 176.870 -0.027 0.000 1.032 70 L CA -0.302 54.571 54.840 0.055 0.000 0.810 70 L CB 0.421 42.525 42.059 0.075 0.000 1.205 70 L HN 0.447 nan 8.230 nan 0.000 0.422 71 I N 5.005 125.482 120.570 -0.154 0.000 2.362 71 I HA 0.348 4.522 4.170 0.007 0.000 0.289 71 I C -0.886 175.088 176.117 -0.238 0.000 0.994 71 I CA -0.350 60.894 61.300 -0.093 0.000 1.158 71 I CB 1.091 39.054 38.000 -0.062 0.000 1.315 71 I HN 0.347 nan 8.210 nan 0.000 0.451 72 F N 3.933 123.888 119.950 0.008 0.000 2.469 72 F HA 0.844 5.375 4.527 0.007 0.000 0.332 72 F C 0.803 176.608 175.800 0.008 0.000 1.103 72 F CA -0.210 57.797 58.000 0.011 0.000 0.979 72 F CB 2.027 41.031 39.000 0.008 0.000 1.137 72 F HN 0.570 nan 8.300 nan 0.000 0.463 73 G N 0.781 109.682 108.800 0.168 0.000 2.356 73 G HA2 0.388 4.352 3.960 0.007 0.000 0.281 73 G HA3 0.388 4.352 3.960 0.007 0.000 0.281 73 G C -1.653 173.291 174.900 0.072 0.000 1.246 73 G CA -0.781 44.382 45.100 0.104 0.000 0.889 73 G HN 0.460 nan 8.290 nan 0.000 0.486 74 T N 0.542 115.126 114.554 0.050 0.000 2.797 74 T HA 0.647 5.001 4.350 0.007 0.000 0.279 74 T C -1.242 173.477 174.700 0.031 0.000 0.991 74 T CA -0.186 61.937 62.100 0.038 0.000 0.979 74 T CB 1.612 70.500 68.868 0.033 0.000 0.943 74 T HN 0.646 nan 8.240 nan 0.000 0.444 75 L N 2.760 124.000 121.223 0.028 0.000 2.439 75 L HA 0.513 4.857 4.340 0.007 0.000 0.270 75 L C 0.262 177.148 176.870 0.026 0.000 0.972 75 L CA 0.153 55.011 54.840 0.029 0.000 0.836 75 L CB 1.624 43.702 42.059 0.032 0.000 1.255 75 L HN 0.782 nan 8.230 nan 0.000 0.404 76 S N 3.706 119.423 115.700 0.028 0.000 3.549 76 S HA -0.140 4.334 4.470 0.007 0.000 0.366 76 S C 1.200 175.810 174.600 0.017 0.000 1.012 76 S CA 1.430 59.644 58.200 0.024 0.000 1.141 76 S CB -1.655 61.559 63.200 0.023 0.000 0.910 76 S HN 1.866 nan 8.310 nan 0.000 0.471 77 G N -0.369 108.442 108.800 0.018 0.000 2.189 77 G HA2 -0.336 3.628 3.960 0.007 0.000 0.267 77 G HA3 -0.336 3.628 3.960 0.007 0.000 0.267 77 G C -0.011 174.898 174.900 0.014 0.000 0.975 77 G CA 0.657 45.766 45.100 0.015 0.000 0.644 77 G HN 0.622 nan 8.290 nan 0.000 0.537 78 R N -0.278 120.231 120.500 0.015 0.000 2.778 78 R HA 0.536 4.880 4.340 0.007 0.000 0.277 78 R C -0.144 176.172 176.300 0.026 0.000 0.977 78 R CA -0.978 55.131 56.100 0.015 0.000 0.950 78 R CB 1.032 31.335 30.300 0.005 0.000 1.165 78 R HN 0.037 nan 8.270 nan 0.000 0.474 79 K N 1.879 122.300 120.400 0.034 0.000 2.276 79 K HA 0.316 4.640 4.320 0.007 0.000 0.283 79 K C 0.191 176.821 176.600 0.051 0.000 1.044 79 K CA -0.354 55.966 56.287 0.054 0.000 0.944 79 K CB 1.035 33.577 32.500 0.069 0.000 1.012 79 K HN 0.517 nan 8.250 nan 0.000 0.472 80 V N -0.769 119.173 119.914 0.048 0.000 3.040 80 V HA 0.638 4.762 4.120 0.007 0.000 0.312 80 V C -0.736 175.319 176.094 -0.064 0.000 1.115 80 V CA -1.103 61.200 62.300 0.006 0.000 0.998 80 V CB 2.184 34.006 31.823 -0.003 0.000 1.042 80 V HN 0.350 nan 8.190 nan 0.000 0.433 81 V N 3.374 123.191 119.914 -0.162 0.000 2.487 81 V HA 0.749 4.873 4.120 0.007 0.000 0.298 81 V C -0.709 175.231 176.094 -0.256 0.000 1.028 81 V CA -0.231 61.803 62.300 -0.444 0.000 0.860 81 V CB 1.786 33.230 31.823 -0.631 0.000 0.991 81 V HN 0.922 nan 8.190 nan 0.000 0.427 82 V N 7.959 127.723 119.914 -0.250 0.000 2.417 82 V HA 0.473 4.597 4.120 0.007 0.000 0.291 82 V C 0.215 176.268 176.094 -0.069 0.000 1.024 82 V CA -0.520 61.714 62.300 -0.109 0.000 0.861 82 V CB 1.757 33.537 31.823 -0.073 0.000 0.985 82 V HN 0.889 nan 8.190 nan 0.000 0.436 83 M N 4.456 124.064 119.600 0.012 0.000 2.077 83 M HA 0.317 4.801 4.480 0.007 0.000 0.348 83 M C 0.000 176.349 176.300 0.081 0.000 1.252 83 M CA 0.144 55.520 55.300 0.128 0.000 1.096 83 M CB 0.676 33.380 32.600 0.173 0.000 1.568 83 M HN 0.669 nan 8.290 nan 0.000 0.456 84 Q N 3.288 123.109 119.800 0.035 0.000 2.456 84 Q HA 0.486 4.830 4.340 0.007 0.000 0.234 84 Q C -0.510 175.433 176.000 -0.095 0.000 1.061 84 Q CA -0.229 55.544 55.803 -0.050 0.000 0.896 84 Q CB 0.872 29.549 28.738 -0.102 0.000 1.233 84 Q HN 0.961 nan 8.270 nan 0.000 0.506 85 G N 3.667 112.445 108.800 -0.037 0.000 3.435 85 G HA2 -0.118 3.846 3.960 0.007 0.000 0.683 85 G HA3 -0.118 3.846 3.960 0.007 0.000 0.683 85 G C -1.018 173.799 174.900 -0.138 0.000 1.189 85 G CA -0.551 44.504 45.100 -0.076 0.000 1.069 85 G HN 0.722 nan 8.290 nan 0.000 0.508 86 R N 0.788 121.105 120.500 -0.305 0.000 2.939 86 R HA 0.909 5.253 4.340 0.007 0.000 0.254 86 R C -1.245 174.588 176.300 -0.778 0.000 1.123 86 R CA -1.196 54.641 56.100 -0.439 0.000 1.020 86 R CB 1.357 31.491 30.300 -0.276 0.000 1.206 86 R HN 0.324 nan 8.270 nan 0.000 0.491 87 F N 0.633 120.343 119.950 -0.400 0.000 2.382 87 F HA 0.352 4.883 4.527 0.006 0.000 0.361 87 F C -0.434 175.157 175.800 -0.349 0.000 1.109 87 F CA -0.733 56.985 58.000 -0.470 0.000 1.031 87 F CB 1.352 39.942 39.000 -0.682 0.000 1.234 87 F HN 0.479 nan 8.300 nan 0.000 0.445 88 H N 3.316 122.395 119.070 0.016 0.000 2.473 88 H HA 0.254 4.814 4.556 0.006 0.000 0.327 88 H C 1.081 176.295 175.328 -0.190 0.000 1.105 88 H CA -0.652 55.237 56.048 -0.265 0.000 1.280 88 H CB 1.222 30.405 29.762 -0.965 0.000 1.450 88 H HN 0.512 nan 8.280 nan 0.000 0.492 89 M N 1.985 121.578 119.600 -0.011 0.000 2.213 89 M HA -0.147 4.337 4.480 0.007 0.000 0.263 89 M C 1.494 177.795 176.300 0.002 0.000 1.062 89 M CA 1.301 56.626 55.300 0.041 0.000 1.105 89 M CB -0.829 31.825 32.600 0.089 0.000 1.385 89 M HN 0.788 nan 8.290 nan 0.000 0.417 90 Y N 0.187 120.557 120.300 0.117 0.000 2.497 90 Y HA 0.024 4.578 4.550 0.006 0.000 0.292 90 Y C 1.667 177.559 175.900 -0.012 0.000 1.137 90 Y CA 0.448 58.564 58.100 0.027 0.000 1.285 90 Y CB -1.240 37.209 38.460 -0.018 0.000 0.991 90 Y HN 0.167 nan 8.280 nan 0.000 0.556 91 E N 0.713 120.817 120.200 -0.161 0.000 2.427 91 E HA 0.078 4.432 4.350 0.007 0.000 0.196 91 E C 1.762 178.192 176.600 -0.284 0.000 1.028 91 E CA 0.877 57.174 56.400 -0.171 0.000 0.864 91 E CB -0.189 29.345 29.700 -0.277 0.000 0.813 91 E HN 0.740 nan 8.360 nan 0.000 0.514 92 G N 0.639 109.324 108.800 -0.193 0.000 2.163 92 G HA2 -0.252 3.712 3.960 0.007 0.000 0.213 92 G HA3 -0.252 3.712 3.960 0.007 0.000 0.213 92 G C -0.105 174.698 174.900 -0.162 0.000 0.991 92 G CA -0.162 44.841 45.100 -0.162 0.000 0.653 92 G HN 0.153 nan 8.290 nan 0.000 0.518 93 Y N 2.254 122.551 120.300 -0.006 0.000 2.457 93 Y HA 0.426 4.980 4.550 0.007 0.000 0.341 93 Y C 1.538 177.409 175.900 -0.049 0.000 1.240 93 Y CA 0.174 58.262 58.100 -0.019 0.000 1.437 93 Y CB 0.627 39.092 38.460 0.007 0.000 1.328 93 Y HN 0.412 nan 8.280 nan 0.000 0.588 94 S N 0.992 116.754 115.700 0.103 0.000 2.645 94 S HA 0.150 4.624 4.470 0.007 0.000 0.266 94 S C 0.878 175.458 174.600 -0.033 0.000 1.258 94 S CA -0.753 57.452 58.200 0.008 0.000 0.990 94 S CB 0.754 63.937 63.200 -0.028 0.000 0.967 94 S HN 0.688 nan 8.310 nan 0.000 0.556 95 N N 1.432 120.102 118.700 -0.050 0.000 2.120 95 N HA -0.114 4.630 4.740 0.007 0.000 0.188 95 N C 1.098 176.525 175.510 -0.138 0.000 1.024 95 N CA 1.461 54.465 53.050 -0.076 0.000 0.852 95 N CB -0.685 37.763 38.487 -0.066 0.000 1.003 95 N HN 0.656 nan 8.380 nan 0.000 0.424 96 D N 0.188 120.502 120.400 -0.144 0.000 2.117 96 D HA -0.070 4.574 4.640 0.007 0.000 0.197 96 D C 1.652 177.786 176.300 -0.278 0.000 0.987 96 D CA 1.044 54.928 54.000 -0.192 0.000 0.829 96 D CB -0.377 40.329 40.800 -0.157 0.000 0.961 96 D HN 0.200 nan 8.370 nan 0.000 0.460 97 T N 0.836 115.220 114.554 -0.284 0.000 2.684 97 T HA -0.117 4.237 4.350 0.007 0.000 0.267 97 T C 2.225 176.548 174.700 -0.629 0.000 1.036 97 T CA 0.911 62.727 62.100 -0.473 0.000 1.148 97 T CB -0.284 68.363 68.868 -0.370 0.000 0.863 97 T HN -0.029 nan 8.240 nan 0.000 0.436 98 V N 1.308 120.978 119.914 -0.407 0.000 2.427 98 V HA -0.097 4.027 4.120 0.007 0.000 0.248 98 V C 2.732 178.627 176.094 -0.332 0.000 1.051 98 V CA 1.599 63.690 62.300 -0.348 0.000 1.048 98 V CB -0.987 30.738 31.823 -0.164 0.000 0.666 98 V HN 0.523 nan 8.190 nan 0.000 0.456 99 A N -0.487 122.148 122.820 -0.309 0.000 1.970 99 A HA -0.041 4.283 4.320 0.007 0.000 0.216 99 A C 2.155 179.531 177.584 -0.347 0.000 1.170 99 A CA 1.314 53.176 52.037 -0.290 0.000 0.645 99 A CB -0.382 18.456 19.000 -0.269 0.000 0.816 99 A HN 0.481 nan 8.150 nan 0.000 0.447 100 L N 0.278 121.256 121.223 -0.409 0.000 2.012 100 L HA -0.096 4.248 4.340 0.007 0.000 0.210 100 L C -0.792 175.860 176.870 -0.363 0.000 1.073 100 L CA 2.071 56.666 54.840 -0.407 0.000 0.748 100 L CB -0.783 41.002 42.059 -0.455 0.000 0.891 100 L HN 0.197 nan 8.230 nan 0.000 0.431 101 P HA -0.171 nan 4.420 nan 0.000 0.216 101 P C 1.758 179.005 177.300 -0.088 0.000 1.150 101 P CA 1.333 64.297 63.100 -0.226 0.000 0.837 101 P CB -0.123 31.426 31.700 -0.253 0.000 0.786 102 I N -0.586 119.899 120.570 -0.142 0.000 2.252 102 I HA -0.145 4.029 4.170 0.007 0.000 0.245 102 I C 2.286 178.352 176.117 -0.085 0.000 1.102 102 I CA 1.462 62.707 61.300 -0.093 0.000 1.385 102 I CB -1.441 36.491 38.000 -0.114 0.000 1.064 102 I HN -0.000 nan 8.210 nan 0.000 0.414 103 R N 0.193 120.583 120.500 -0.184 0.000 2.120 103 R HA -0.078 4.266 4.340 0.007 0.000 0.234 103 R C 2.371 178.676 176.300 0.009 0.000 1.123 103 R CA 0.853 56.825 56.100 -0.213 0.000 0.975 103 R CB -0.296 29.582 30.300 -0.704 0.000 0.866 103 R HN 0.201 nan 8.270 nan 0.000 0.446 104 V N 1.294 121.209 119.914 0.003 0.000 2.358 104 V HA -0.271 3.853 4.120 0.007 0.000 0.246 104 V C 2.320 178.488 176.094 0.123 0.000 1.047 104 V CA 1.734 64.091 62.300 0.095 0.000 1.035 104 V CB -0.347 31.566 31.823 0.151 0.000 0.658 104 V HN 0.323 nan 8.190 nan 0.000 0.452 105 M N -0.302 119.357 119.600 0.097 0.000 2.082 105 M HA -0.264 4.220 4.480 0.007 0.000 0.258 105 M C 2.327 178.686 176.300 0.098 0.000 1.069 105 M CA 2.232 57.588 55.300 0.095 0.000 1.102 105 M CB -0.535 32.096 32.600 0.053 0.000 1.336 105 M HN 0.210 nan 8.290 nan 0.000 0.404 106 K N 1.204 121.663 120.400 0.098 0.000 2.032 106 K HA -0.104 4.220 4.320 0.007 0.000 0.209 106 K C 1.571 178.243 176.600 0.120 0.000 1.048 106 K CA 1.608 57.965 56.287 0.115 0.000 0.927 106 K CB -0.574 32.029 32.500 0.172 0.000 0.712 106 K HN 0.332 nan 8.250 nan 0.000 0.441 107 L N 0.366 121.677 121.223 0.146 0.000 2.201 107 L HA -0.092 4.252 4.340 0.007 0.000 0.212 107 L C 2.119 179.050 176.870 0.102 0.000 1.105 107 L CA 0.789 55.696 54.840 0.112 0.000 0.775 107 L CB -0.364 41.759 42.059 0.106 0.000 0.913 107 L HN 0.203 nan 8.230 nan 0.000 0.440 108 L N -0.550 120.746 121.223 0.122 0.000 2.395 108 L HA 0.042 4.386 4.340 0.007 0.000 0.218 108 L C 1.457 178.395 176.870 0.112 0.000 1.130 108 L CA 0.870 55.791 54.840 0.135 0.000 0.826 108 L CB -0.249 41.935 42.059 0.208 0.000 0.941 108 L HN 0.500 nan 8.230 nan 0.000 0.451 109 G N -0.778 108.078 108.800 0.092 0.000 2.198 109 G HA2 -0.184 3.780 3.960 0.007 0.000 0.156 109 G HA3 -0.184 3.780 3.960 0.007 0.000 0.156 109 G C 0.076 175.013 174.900 0.061 0.000 1.012 109 G CA -0.382 44.759 45.100 0.069 0.000 0.692 109 G HN -0.014 nan 8.290 nan 0.000 0.492 110 V N 1.822 121.776 119.914 0.067 0.000 2.585 110 V HA 0.288 4.412 4.120 0.007 0.000 0.296 110 V C 1.281 177.394 176.094 0.033 0.000 1.035 110 V CA 0.564 62.892 62.300 0.048 0.000 1.084 110 V CB 1.441 33.292 31.823 0.046 0.000 0.953 110 V HN 0.275 nan 8.190 nan 0.000 0.483 111 K N 4.239 124.651 120.400 0.019 0.000 2.399 111 K HA 0.425 4.749 4.320 0.007 0.000 0.196 111 K C 0.045 176.644 176.600 -0.001 0.000 1.117 111 K CA 0.550 56.843 56.287 0.009 0.000 0.965 111 K CB 0.983 33.485 32.500 0.003 0.000 0.983 111 K HN 0.494 nan 8.250 nan 0.000 0.531 112 I N 1.922 122.490 120.570 -0.003 0.000 2.499 112 I HA 0.215 4.389 4.170 0.007 0.000 0.288 112 I C -1.323 174.794 176.117 -0.001 0.000 1.048 112 I CA -1.186 60.108 61.300 -0.009 0.000 1.062 112 I CB 2.382 40.365 38.000 -0.029 0.000 1.238 112 I HN -0.171 nan 8.210 nan 0.000 0.426 113 L N 7.637 128.863 121.223 0.006 0.000 2.287 113 L HA 0.599 4.943 4.340 0.007 0.000 0.287 113 L C -0.828 176.068 176.870 0.044 0.000 1.022 113 L CA 0.007 54.857 54.840 0.017 0.000 0.814 113 L CB 1.112 43.172 42.059 0.002 0.000 1.217 113 L HN 0.517 nan 8.230 nan 0.000 0.420 114 M N 5.656 125.297 119.600 0.068 0.000 2.294 114 M HA 0.662 5.146 4.480 0.007 0.000 0.335 114 M C -1.114 175.300 176.300 0.189 0.000 1.079 114 M CA -0.751 54.625 55.300 0.126 0.000 0.982 114 M CB 1.976 34.613 32.600 0.062 0.000 1.651 114 M HN 0.318 nan 8.290 nan 0.000 0.437 115 V N 1.144 121.149 119.914 0.153 0.000 2.925 115 V HA 0.709 4.833 4.120 0.007 0.000 0.311 115 V C -0.410 175.758 176.094 0.124 0.000 1.104 115 V CA -0.768 61.601 62.300 0.115 0.000 0.954 115 V CB 2.140 33.966 31.823 0.006 0.000 1.022 115 V HN 0.979 nan 8.190 nan 0.000 0.427 116 S N 2.397 118.138 115.700 0.070 0.000 2.638 116 S HA 0.947 5.421 4.470 0.007 0.000 0.302 116 S C -0.842 173.773 174.600 0.025 0.000 1.096 116 S CA -0.664 57.551 58.200 0.025 0.000 0.953 116 S CB 2.344 65.493 63.200 -0.084 0.000 1.107 116 S HN 1.250 nan 8.310 nan 0.000 0.503 117 N N -0.571 118.167 118.700 0.063 0.000 2.823 117 N HA 0.630 5.374 4.740 0.007 0.000 0.251 117 N C -1.402 174.209 175.510 0.169 0.000 1.392 117 N CA -0.775 52.347 53.050 0.120 0.000 0.864 117 N CB 1.069 39.627 38.487 0.118 0.000 1.481 117 N HN 0.939 nan 8.380 nan 0.000 0.508 118 A N -0.234 122.704 122.820 0.196 0.000 2.306 118 A HA 0.915 5.239 4.320 0.007 0.000 0.314 118 A C -0.372 177.346 177.584 0.225 0.000 1.164 118 A CA -0.061 52.091 52.037 0.192 0.000 0.822 118 A CB 0.209 19.311 19.000 0.171 0.000 1.130 118 A HN 1.182 nan 8.150 nan 0.000 0.496 119 A N 1.086 124.023 122.820 0.194 0.000 2.556 119 A HA 0.792 5.116 4.320 0.007 0.000 0.294 119 A C 0.111 177.757 177.584 0.104 0.000 1.091 119 A CA -0.085 52.051 52.037 0.164 0.000 0.704 119 A CB 1.150 20.268 19.000 0.196 0.000 1.300 119 A HN 1.852 nan 8.150 nan 0.000 0.406 120 G N -0.107 108.734 108.800 0.067 0.000 2.390 120 G HA2 0.507 4.471 3.960 0.007 0.000 0.270 120 G HA3 0.507 4.471 3.960 0.007 0.000 0.270 120 G C 0.355 175.258 174.900 0.004 0.000 1.211 120 G CA 0.215 45.335 45.100 0.034 0.000 0.842 120 G HN 1.306 nan 8.290 nan 0.000 0.519 121 G N 1.226 110.021 108.800 -0.009 0.000 2.391 121 G HA2 0.392 4.356 3.960 0.007 0.000 0.305 121 G HA3 0.392 4.356 3.960 0.007 0.000 0.305 121 G C 0.864 175.746 174.900 -0.030 0.000 1.072 121 G CA -0.493 44.593 45.100 -0.025 0.000 1.016 121 G HN 0.527 nan 8.290 nan 0.000 0.418 122 L N 2.523 123.729 121.223 -0.029 0.000 2.084 122 L HA 0.072 4.416 4.340 0.007 0.000 0.202 122 L C 1.709 178.564 176.870 -0.025 0.000 1.074 122 L CA -0.053 54.772 54.840 -0.025 0.000 0.757 122 L CB -0.329 41.716 42.059 -0.023 0.000 0.918 122 L HN 0.449 nan 8.230 nan 0.000 0.444 123 N N 1.384 120.068 118.700 -0.027 0.000 2.294 123 N HA -0.133 4.611 4.740 0.007 0.000 0.263 123 N C 0.694 176.182 175.510 -0.037 0.000 1.281 123 N CA 0.355 53.389 53.050 -0.027 0.000 0.846 123 N CB 0.727 39.194 38.487 -0.033 0.000 1.061 123 N HN 0.100 nan 8.380 nan 0.000 0.478 124 R N 1.627 122.112 120.500 -0.024 0.000 2.276 124 R HA -0.032 4.312 4.340 0.007 0.000 0.203 124 R C 1.580 177.865 176.300 -0.025 0.000 1.017 124 R CA 0.563 56.650 56.100 -0.023 0.000 1.010 124 R CB -0.430 29.863 30.300 -0.012 0.000 0.900 124 R HN 0.703 nan 8.270 nan 0.000 0.469 125 S N -0.335 115.349 115.700 -0.026 0.000 2.558 125 S HA 0.113 4.587 4.470 0.007 0.000 0.217 125 S C 1.020 175.583 174.600 -0.062 0.000 0.975 125 S CA -0.224 57.967 58.200 -0.014 0.000 0.912 125 S CB -0.098 63.119 63.200 0.027 0.000 0.776 125 S HN 0.074 nan 8.310 nan 0.000 0.526 126 L N 1.791 122.937 121.223 -0.128 0.000 2.439 126 L HA 0.367 4.711 4.340 0.007 0.000 0.269 126 L C 0.343 177.147 176.870 -0.109 0.000 1.179 126 L CA -0.080 54.635 54.840 -0.208 0.000 0.828 126 L CB 0.528 42.466 42.059 -0.201 0.000 1.106 126 L HN 0.136 nan 8.230 nan 0.000 0.467 127 K N 1.890 122.232 120.400 -0.098 0.000 2.267 127 K HA 0.453 4.777 4.320 0.007 0.000 0.246 127 K C -0.935 175.626 176.600 -0.064 0.000 0.954 127 K CA -1.166 55.087 56.287 -0.057 0.000 0.824 127 K CB 2.142 34.625 32.500 -0.028 0.000 1.167 127 K HN 0.220 nan 8.250 nan 0.000 0.431 128 L N 1.361 122.551 121.223 -0.055 0.000 2.540 128 L HA 0.087 4.431 4.340 0.007 0.000 0.276 128 L C 1.061 177.886 176.870 -0.076 0.000 1.212 128 L CA 1.912 56.718 54.840 -0.055 0.000 0.893 128 L CB 0.052 42.082 42.059 -0.049 0.000 1.138 128 L HN 0.967 nan 8.230 nan 0.000 0.491 129 G N 2.107 110.859 108.800 -0.080 0.000 2.176 129 G HA2 -0.253 3.711 3.960 0.007 0.000 0.253 129 G HA3 -0.253 3.711 3.960 0.007 0.000 0.253 129 G C 0.244 174.972 174.900 -0.286 0.000 0.979 129 G CA 0.165 45.179 45.100 -0.143 0.000 0.641 129 G HN 0.657 nan 8.290 nan 0.000 0.530 130 D N -0.315 119.976 120.400 -0.182 0.000 2.361 130 D HA 0.499 5.143 4.640 0.007 0.000 0.239 130 D C 0.500 176.743 176.300 -0.095 0.000 1.200 130 D CA 0.241 54.139 54.000 -0.170 0.000 0.915 130 D CB 0.230 41.017 40.800 -0.022 0.000 1.170 130 D HN 0.201 nan 8.370 nan 0.000 0.444 131 F N 0.064 120.150 119.950 0.227 0.000 2.411 131 F HA 0.345 4.875 4.527 0.005 0.000 0.352 131 F C 0.074 176.068 175.800 0.323 0.000 1.123 131 F CA -1.002 57.179 58.000 0.301 0.000 1.044 131 F CB 1.414 40.657 39.000 0.404 0.000 1.135 131 F HN -0.161 nan 8.300 nan 0.000 0.461 132 V N 5.664 125.846 119.914 0.447 0.000 2.293 132 V HA 0.270 4.394 4.120 0.007 0.000 0.275 132 V C 0.251 176.490 176.094 0.241 0.000 1.021 132 V CA -0.744 61.745 62.300 0.315 0.000 0.815 132 V CB 0.976 32.914 31.823 0.192 0.000 1.025 132 V HN 0.581 nan 8.190 nan 0.000 0.448 133 I N 5.193 125.918 120.570 0.258 0.000 2.668 133 I HA 0.022 4.196 4.170 0.007 0.000 0.285 133 I C 0.019 176.113 176.117 -0.039 0.000 1.168 133 I CA -0.088 61.264 61.300 0.086 0.000 1.424 133 I CB 0.544 38.671 38.000 0.212 0.000 1.377 133 I HN 0.359 nan 8.210 nan 0.000 0.560 134 L N 8.164 129.245 121.223 -0.237 0.000 2.410 134 L HA 0.058 4.402 4.340 0.007 0.000 0.273 134 L C 1.273 177.882 176.870 -0.435 0.000 1.144 134 L CA 0.601 55.182 54.840 -0.431 0.000 0.863 134 L CB 0.465 42.008 42.059 -0.859 0.000 1.140 134 L HN 0.606 nan 8.230 nan 0.000 0.463 135 K N 0.043 120.287 120.400 -0.259 0.000 2.373 135 K HA 0.357 4.681 4.320 0.007 0.000 0.200 135 K C -0.124 176.478 176.600 0.002 0.000 1.054 135 K CA -0.223 56.027 56.287 -0.061 0.000 1.065 135 K CB 0.812 33.330 32.500 0.031 0.000 0.886 135 K HN 0.453 nan 8.250 nan 0.000 0.546 136 D N 0.041 120.348 120.400 -0.155 0.000 2.755 136 D HA 0.161 4.805 4.640 0.007 0.000 0.277 136 D C -1.655 174.672 176.300 0.045 0.000 1.261 136 D CA -0.549 53.473 54.000 0.037 0.000 0.759 136 D CB 1.193 42.021 40.800 0.046 0.000 1.279 136 D HN 0.309 nan 8.370 nan 0.000 0.420 137 H N -0.928 118.271 119.070 0.214 0.000 2.960 137 H HA 0.705 5.266 4.556 0.008 0.000 0.338 137 H C -0.924 174.521 175.328 0.196 0.000 1.261 137 H CA -0.992 55.181 56.048 0.208 0.000 1.136 137 H CB 1.438 31.365 29.762 0.275 0.000 1.875 137 H HN 0.267 nan 8.280 nan 0.000 0.550 138 I N 2.033 122.893 120.570 0.483 0.000 2.468 138 I HA 0.099 4.273 4.170 0.007 0.000 0.284 138 I C -1.233 175.113 176.117 0.382 0.000 1.038 138 I CA -0.574 60.952 61.300 0.376 0.000 1.083 138 I CB 2.007 40.130 38.000 0.205 0.000 1.223 138 I HN 0.571 nan 8.210 nan 0.000 0.443 139 Y N 7.193 127.632 120.300 0.231 0.000 2.821 139 Y HA 0.300 4.854 4.550 0.007 0.000 0.331 139 Y C 1.002 176.950 175.900 0.080 0.000 1.251 139 Y CA -0.688 57.467 58.100 0.091 0.000 1.494 139 Y CB 0.576 39.070 38.460 0.056 0.000 1.493 139 Y HN 0.649 nan 8.280 nan 0.000 0.496 140 L N 4.708 126.033 121.223 0.170 0.000 2.013 140 L HA -0.192 4.152 4.340 0.007 0.000 0.212 140 L C -0.724 176.098 176.870 -0.079 0.000 1.073 140 L CA 1.317 56.182 54.840 0.043 0.000 0.753 140 L CB -1.735 40.355 42.059 0.052 0.000 0.890 140 L HN 0.464 nan 8.230 nan 0.000 0.432 141 P HA -0.138 nan 4.420 nan 0.000 0.216 141 P C 1.595 178.594 177.300 -0.502 0.000 1.150 141 P CA 1.725 64.681 63.100 -0.239 0.000 0.837 141 P CB -0.184 31.433 31.700 -0.138 0.000 0.786 142 G N -0.179 107.956 108.800 -1.109 0.000 2.418 142 G HA2 -0.218 3.746 3.960 0.007 0.000 0.217 142 G HA3 -0.218 3.746 3.960 0.007 0.000 0.217 142 G C 1.450 176.154 174.900 -0.326 0.000 1.158 142 G CA 0.515 45.030 45.100 -0.974 0.000 0.771 142 G HN 0.224 nan 8.290 nan 0.000 0.545 143 L N 0.605 121.715 121.223 -0.188 0.000 2.201 143 L HA 0.057 4.401 4.340 0.007 0.000 0.212 143 L C 2.618 179.449 176.870 -0.065 0.000 1.105 143 L CA 0.831 55.635 54.840 -0.061 0.000 0.775 143 L CB -0.271 41.785 42.059 -0.005 0.000 0.913 143 L HN 0.324 nan 8.230 nan 0.000 0.440 144 G N -1.182 107.560 108.800 -0.097 0.000 3.448 144 G HA2 0.252 4.216 3.960 0.007 0.000 0.261 144 G HA3 0.252 4.216 3.960 0.007 0.000 0.261 144 G C 0.705 175.562 174.900 -0.072 0.000 1.173 144 G CA -0.303 44.757 45.100 -0.067 0.000 0.835 144 G HN 0.194 nan 8.290 nan 0.000 0.534 145 L N -0.475 120.696 121.223 -0.087 0.000 4.793 145 L HA -0.123 4.221 4.340 0.007 0.000 0.404 145 L C 0.066 176.885 176.870 -0.084 0.000 1.022 145 L CA 0.278 55.077 54.840 -0.069 0.000 1.242 145 L CB -1.821 40.215 42.059 -0.040 0.000 2.049 145 L HN 0.312 nan 8.230 nan 0.000 0.637 146 N N 0.185 118.805 118.700 -0.133 0.000 2.458 146 N HA 0.166 4.910 4.740 0.007 0.000 0.274 146 N C 0.312 175.713 175.510 -0.182 0.000 1.242 146 N CA -0.106 52.871 53.050 -0.122 0.000 0.904 146 N CB 0.071 38.503 38.487 -0.091 0.000 1.206 146 N HN 0.375 nan 8.380 nan 0.000 0.510 147 N N 1.397 119.977 118.700 -0.199 0.000 2.492 147 N HA 0.013 4.757 4.740 0.007 0.000 0.262 147 N C 1.268 176.791 175.510 0.021 0.000 1.202 147 N CA -0.046 52.920 53.050 -0.140 0.000 0.926 147 N CB 1.028 39.480 38.487 -0.058 0.000 1.078 147 N HN 0.202 nan 8.380 nan 0.000 0.454 148 I N 3.667 124.329 120.570 0.154 0.000 2.423 148 I HA -0.224 3.950 4.170 0.007 0.000 0.254 148 I C 1.375 177.470 176.117 -0.035 0.000 1.151 148 I CA 1.089 62.422 61.300 0.054 0.000 1.421 148 I CB 0.245 38.274 38.000 0.049 0.000 1.079 148 I HN 0.590 nan 8.210 nan 0.000 0.431 149 L N 0.226 121.427 121.223 -0.038 0.000 2.591 149 L HA 0.081 4.425 4.340 0.007 0.000 0.228 149 L C 0.671 177.483 176.870 -0.096 0.000 1.133 149 L CA -0.371 54.397 54.840 -0.120 0.000 0.880 149 L CB -0.062 41.902 42.059 -0.158 0.000 1.033 149 L HN -0.081 nan 8.230 nan 0.000 0.450 150 V N 1.173 121.052 119.914 -0.058 0.000 2.617 150 V HA 0.354 4.478 4.120 0.007 0.000 0.304 150 V C 0.875 176.932 176.094 -0.061 0.000 1.040 150 V CA 0.862 63.131 62.300 -0.052 0.000 1.149 150 V CB -0.119 31.679 31.823 -0.041 0.000 0.914 150 V HN 0.546 nan 8.190 nan 0.000 0.487 151 G N 5.897 114.662 108.800 -0.057 0.000 2.371 151 G HA2 0.034 3.998 3.960 0.007 0.000 0.663 151 G HA3 0.034 3.998 3.960 0.007 0.000 0.663 151 G C -3.086 171.776 174.900 -0.062 0.000 1.311 151 G CA -1.005 44.062 45.100 -0.055 0.000 0.985 151 G HN 0.660 nan 8.290 nan 0.000 0.566 152 P HA 0.211 nan 4.420 nan 0.000 0.264 152 P C 0.030 177.299 177.300 -0.052 0.000 1.183 152 P CA -0.015 63.058 63.100 -0.045 0.000 0.763 152 P CB 0.365 32.048 31.700 -0.028 0.000 0.807 153 N N 2.577 121.245 118.700 -0.054 0.000 2.520 153 N HA 0.014 4.758 4.740 0.007 0.000 0.273 153 N C -0.430 175.102 175.510 0.037 0.000 1.155 153 N CA -0.035 52.997 53.050 -0.029 0.000 0.967 153 N CB 0.291 38.755 38.487 -0.039 0.000 1.092 153 N HN 0.149 nan 8.380 nan 0.000 0.457 154 Q N 2.421 122.287 119.800 0.111 0.000 2.421 154 Q HA 0.104 4.448 4.340 0.007 0.000 0.242 154 Q C 0.219 176.349 176.000 0.218 0.000 1.024 154 Q CA -0.041 55.874 55.803 0.187 0.000 0.891 154 Q CB 0.794 29.707 28.738 0.290 0.000 1.222 154 Q HN 0.721 nan 8.270 nan 0.000 0.483 155 E N 1.429 121.686 120.200 0.095 0.000 2.204 155 E HA -0.134 4.220 4.350 0.007 0.000 0.194 155 E C 1.396 177.981 176.600 -0.025 0.000 0.989 155 E CA 0.882 57.304 56.400 0.035 0.000 0.824 155 E CB 0.233 29.935 29.700 0.003 0.000 0.756 155 E HN 0.635 nan 8.360 nan 0.000 0.477 156 A N 0.439 123.214 122.820 -0.076 0.000 2.024 156 A HA -0.163 4.161 4.320 0.007 0.000 0.220 156 A C 1.636 178.980 177.584 -0.399 0.000 1.164 156 A CA 1.235 53.103 52.037 -0.281 0.000 0.643 156 A CB -0.381 18.357 19.000 -0.437 0.000 0.806 156 A HN 0.163 nan 8.150 nan 0.000 0.451 157 F N -1.473 118.467 119.950 -0.017 0.000 2.383 157 F HA 0.423 4.954 4.527 0.006 0.000 0.287 157 F C 1.508 177.157 175.800 -0.252 0.000 1.069 157 F CA 0.759 58.732 58.000 -0.044 0.000 1.402 157 F CB -0.012 39.034 39.000 0.078 0.000 1.116 157 F HN 0.367 nan 8.300 nan 0.000 0.549 158 G N -1.286 107.379 108.800 -0.225 0.000 2.554 158 G HA2 0.390 4.354 3.960 0.007 0.000 0.306 158 G HA3 0.390 4.354 3.960 0.007 0.000 0.306 158 G C -1.409 173.322 174.900 -0.283 0.000 1.320 158 G CA -0.521 44.149 45.100 -0.716 0.000 0.800 158 G HN -0.146 nan 8.290 nan 0.000 0.481 159 T N -1.174 113.264 114.554 -0.193 0.000 2.902 159 T HA 0.395 4.749 4.350 0.007 0.000 0.280 159 T C 1.684 176.432 174.700 0.080 0.000 0.992 159 T CA -0.156 61.944 62.100 -0.000 0.000 1.015 159 T CB 1.389 70.268 68.868 0.018 0.000 1.044 159 T HN 0.626 nan 8.240 nan 0.000 0.520 160 R N 1.495 121.959 120.500 -0.060 0.000 2.081 160 R HA 0.060 4.404 4.340 0.007 0.000 0.235 160 R C -0.099 175.926 176.300 -0.460 0.000 1.131 160 R CA 1.713 57.606 56.100 -0.344 0.000 0.960 160 R CB -0.311 29.604 30.300 -0.641 0.000 0.856 160 R HN 0.540 nan 8.270 nan 0.000 0.436 161 F N 1.999 122.001 119.950 0.086 0.000 2.366 161 F HA 0.428 4.959 4.527 0.006 0.000 0.357 161 F C -2.038 173.810 175.800 0.081 0.000 1.107 161 F CA -3.016 55.029 58.000 0.074 0.000 1.208 161 F CB 0.958 39.988 39.000 0.050 0.000 1.464 161 F HN -0.042 nan 8.300 nan 0.000 0.501 162 P HA 0.284 nan 4.420 nan 0.000 0.271 162 P C -0.307 177.082 177.300 0.148 0.000 1.216 162 P CA -0.211 62.995 63.100 0.177 0.000 0.771 162 P CB 0.959 32.778 31.700 0.198 0.000 0.864 163 A N 2.957 125.838 122.820 0.101 0.000 2.340 163 A HA 0.388 4.712 4.320 0.007 0.000 0.268 163 A C 0.461 178.073 177.584 0.047 0.000 1.100 163 A CA -0.477 51.603 52.037 0.071 0.000 0.803 163 A CB -0.013 19.016 19.000 0.048 0.000 1.043 163 A HN 0.631 nan 8.150 nan 0.000 0.488 164 L N 1.750 122.992 121.223 0.032 0.000 3.110 164 L HA 0.146 4.490 4.340 0.007 0.000 0.266 164 L C 0.395 177.245 176.870 -0.034 0.000 1.257 164 L CA -0.052 54.782 54.840 -0.010 0.000 1.038 164 L CB 0.257 42.312 42.059 -0.008 0.000 1.395 164 L HN 0.592 nan 8.230 nan 0.000 0.566 165 S N 1.156 116.850 115.700 -0.010 0.000 2.533 165 S HA 0.008 4.482 4.470 0.007 0.000 0.282 165 S C 1.116 175.707 174.600 -0.014 0.000 1.304 165 S CA 0.041 58.238 58.200 -0.005 0.000 1.063 165 S CB 0.260 63.464 63.200 0.006 0.000 0.881 165 S HN 0.604 nan 8.310 nan 0.000 0.493 166 N N 0.839 119.539 118.700 -0.001 0.000 2.708 166 N HA -0.301 4.443 4.740 0.007 0.000 0.249 166 N C 1.046 176.530 175.510 -0.043 0.000 1.097 166 N CA 0.295 53.348 53.050 0.005 0.000 0.710 166 N CB -0.815 37.676 38.487 0.007 0.000 1.032 166 N HN 0.740 nan 8.380 nan 0.000 0.551 167 A N -0.302 122.453 122.820 -0.108 0.000 1.917 167 A HA -0.152 4.172 4.320 0.007 0.000 0.219 167 A C 0.579 177.892 177.584 -0.451 0.000 1.182 167 A CA 1.358 53.214 52.037 -0.303 0.000 0.633 167 A CB -0.324 18.411 19.000 -0.442 0.000 0.819 167 A HN 0.498 nan 8.150 nan 0.000 0.448 168 Y N 0.645 120.944 120.300 -0.003 0.000 2.700 168 Y HA 0.357 4.909 4.550 0.004 0.000 0.333 168 Y C 0.021 175.941 175.900 0.033 0.000 1.036 168 Y CA -1.348 56.759 58.100 0.011 0.000 1.287 168 Y CB -0.156 38.304 38.460 0.000 0.000 1.132 168 Y HN 0.301 nan 8.280 nan 0.000 0.510 169 D N 2.839 123.298 120.400 0.098 0.000 2.662 169 D HA -0.114 4.530 4.640 0.007 0.000 0.233 169 D C 1.512 177.868 176.300 0.094 0.000 1.129 169 D CA 0.378 54.419 54.000 0.068 0.000 0.851 169 D CB 0.883 41.708 40.800 0.041 0.000 1.152 169 D HN 0.674 nan 8.370 nan 0.000 0.507 170 R N 2.853 123.395 120.500 0.070 0.000 2.115 170 R HA -0.141 4.203 4.340 0.007 0.000 0.230 170 R C 0.753 177.084 176.300 0.051 0.000 1.111 170 R CA 1.083 57.225 56.100 0.070 0.000 0.976 170 R CB -0.155 30.177 30.300 0.053 0.000 0.870 170 R HN 0.421 nan 8.270 nan 0.000 0.445 171 D N 1.390 121.806 120.400 0.027 0.000 2.144 171 D HA -0.072 4.572 4.640 0.007 0.000 0.200 171 D C 2.170 178.458 176.300 -0.020 0.000 0.978 171 D CA 1.051 55.052 54.000 0.003 0.000 0.833 171 D CB -0.053 40.741 40.800 -0.010 0.000 0.961 171 D HN 0.273 nan 8.370 nan 0.000 0.470 172 L N 0.496 121.708 121.223 -0.019 0.000 2.056 172 L HA -0.088 4.256 4.340 0.007 0.000 0.207 172 L C 2.659 179.491 176.870 -0.064 0.000 1.078 172 L CA 0.900 55.682 54.840 -0.096 0.000 0.749 172 L CB -0.285 41.731 42.059 -0.071 0.000 0.901 172 L HN -0.088 nan 8.230 nan 0.000 0.433 173 R N 0.300 120.867 120.500 0.111 0.000 2.091 173 R HA -0.215 4.129 4.340 0.007 0.000 0.238 173 R C 2.350 178.717 176.300 0.111 0.000 1.136 173 R CA 1.570 57.784 56.100 0.190 0.000 0.959 173 R CB -0.297 30.118 30.300 0.192 0.000 0.856 173 R HN 0.299 nan 8.270 nan 0.000 0.437 174 K N 0.922 121.357 120.400 0.059 0.000 2.026 174 K HA -0.184 4.140 4.320 0.007 0.000 0.208 174 K C 2.128 178.738 176.600 0.017 0.000 1.048 174 K CA 1.314 57.624 56.287 0.039 0.000 0.929 174 K CB -0.185 32.328 32.500 0.021 0.000 0.713 174 K HN 0.035 nan 8.250 nan 0.000 0.439 175 L N 1.064 122.269 121.223 -0.031 0.000 2.042 175 L HA -0.123 4.221 4.340 0.007 0.000 0.210 175 L C 2.220 179.066 176.870 -0.040 0.000 1.076 175 L CA 2.136 56.940 54.840 -0.060 0.000 0.749 175 L CB -0.677 41.307 42.059 -0.125 0.000 0.893 175 L HN 0.259 nan 8.230 nan 0.000 0.432 176 A N -1.138 121.636 122.820 -0.077 0.000 1.902 176 A HA -0.140 4.184 4.320 0.007 0.000 0.217 176 A C 2.251 180.072 177.584 0.395 0.000 1.181 176 A CA 1.976 54.048 52.037 0.058 0.000 0.623 176 A CB -1.111 17.804 19.000 -0.142 0.000 0.818 176 A HN 0.316 nan 8.150 nan 0.000 0.443 177 V N -0.115 119.947 119.914 0.248 0.000 2.343 177 V HA -0.330 3.794 4.120 0.007 0.000 0.247 177 V C 2.644 178.764 176.094 0.043 0.000 1.051 177 V CA 2.307 64.703 62.300 0.160 0.000 1.036 177 V CB -0.962 30.927 31.823 0.109 0.000 0.654 177 V HN 0.646 nan 8.190 nan 0.000 0.451 178 Q N -0.574 119.247 119.800 0.035 0.000 2.084 178 Q HA -0.171 4.173 4.340 0.007 0.000 0.202 178 Q C 2.333 178.315 176.000 -0.030 0.000 0.978 178 Q CA 1.850 57.648 55.803 -0.009 0.000 0.844 178 Q CB -0.311 28.424 28.738 -0.005 0.000 0.898 178 Q HN 0.549 nan 8.270 nan 0.000 0.426 179 V N 0.759 120.691 119.914 0.030 0.000 2.307 179 V HA -0.278 3.846 4.120 0.007 0.000 0.245 179 V C 2.232 178.215 176.094 -0.184 0.000 1.045 179 V CA 1.795 64.119 62.300 0.040 0.000 1.024 179 V CB -0.986 30.967 31.823 0.217 0.000 0.651 179 V HN 0.413 nan 8.190 nan 0.000 0.449 180 A N -0.368 122.221 122.820 -0.385 0.000 1.877 180 A HA -0.209 4.115 4.320 0.007 0.000 0.216 180 A C 2.203 179.258 177.584 -0.881 0.000 1.186 180 A CA 1.699 52.948 52.037 -1.313 0.000 0.620 180 A CB -0.457 17.853 19.000 -1.150 0.000 0.822 180 A HN 0.532 nan 8.150 nan 0.000 0.443 181 E N -0.361 119.588 120.200 -0.418 0.000 2.058 181 E HA -0.248 4.106 4.350 0.007 0.000 0.194 181 E C 1.974 178.454 176.600 -0.199 0.000 0.997 181 E CA 1.532 57.780 56.400 -0.253 0.000 0.801 181 E CB -0.442 29.174 29.700 -0.140 0.000 0.746 181 E HN 0.868 nan 8.360 nan 0.000 0.450 182 E N 0.672 120.775 120.200 -0.162 0.000 2.153 182 E HA -0.163 4.191 4.350 0.007 0.000 0.194 182 E C 0.801 177.355 176.600 -0.075 0.000 0.988 182 E CA 1.055 57.401 56.400 -0.090 0.000 0.811 182 E CB 0.001 29.672 29.700 -0.050 0.000 0.746 182 E HN 0.151 nan 8.360 nan 0.000 0.466 183 N N -1.013 117.609 118.700 -0.130 0.000 2.268 183 N HA 0.165 4.909 4.740 0.007 0.000 0.204 183 N C 0.219 175.767 175.510 0.063 0.000 1.124 183 N CA 0.529 53.583 53.050 0.006 0.000 0.838 183 N CB 1.410 39.995 38.487 0.164 0.000 0.994 183 N HN 0.258 nan 8.380 nan 0.000 0.489 184 G N 0.806 109.566 108.800 -0.068 0.000 2.132 184 G HA2 -0.270 3.694 3.960 0.007 0.000 0.234 184 G HA3 -0.270 3.694 3.960 0.007 0.000 0.234 184 G C 0.205 175.160 174.900 0.091 0.000 0.989 184 G CA 0.360 45.468 45.100 0.014 0.000 0.676 184 G HN 0.494 nan 8.290 nan 0.000 0.522 185 F N -1.409 118.493 119.950 -0.079 0.000 2.814 185 F HA 0.586 5.120 4.527 0.012 0.000 0.326 185 F C 1.404 177.124 175.800 -0.133 0.000 1.159 185 F CA -0.115 57.825 58.000 -0.101 0.000 1.234 185 F CB -0.105 38.838 39.000 -0.096 0.000 1.016 185 F HN 0.075 nan 8.300 nan 0.000 0.510 186 G N 2.033 110.663 108.800 -0.283 0.000 2.462 186 G HA2 -0.354 3.610 3.960 0.007 0.000 0.220 186 G HA3 -0.354 3.610 3.960 0.007 0.000 0.220 186 G C 1.500 176.316 174.900 -0.140 0.000 1.121 186 G CA 1.219 46.176 45.100 -0.238 0.000 0.758 186 G HN 0.540 nan 8.290 nan 0.000 0.559 187 N N 0.888 119.537 118.700 -0.085 0.000 2.459 187 N HA -0.023 4.721 4.740 0.007 0.000 0.181 187 N C 1.841 177.314 175.510 -0.061 0.000 1.046 187 N CA 0.547 53.552 53.050 -0.075 0.000 0.904 187 N CB -0.411 38.055 38.487 -0.035 0.000 0.964 187 N HN 0.395 nan 8.380 nan 0.000 0.444 188 L N 0.237 121.449 121.223 -0.018 0.000 2.558 188 L HA 0.222 4.566 4.340 0.007 0.000 0.225 188 L C 0.094 177.019 176.870 0.091 0.000 1.128 188 L CA -0.010 54.830 54.840 -0.001 0.000 0.868 188 L CB 0.267 42.275 42.059 -0.085 0.000 1.006 188 L HN -0.082 nan 8.230 nan 0.000 0.454 189 V N 0.081 120.000 119.914 0.009 0.000 2.398 189 V HA 0.353 4.477 4.120 0.007 0.000 0.286 189 V C -0.209 175.830 176.094 -0.091 0.000 1.026 189 V CA -0.627 61.742 62.300 0.115 0.000 0.868 189 V CB 1.314 33.187 31.823 0.083 0.000 0.982 189 V HN 0.152 nan 8.190 nan 0.000 0.443 190 H N 3.113 122.290 119.070 0.178 0.000 2.855 190 H HA 0.603 5.164 4.556 0.008 0.000 0.363 190 H C -1.127 174.297 175.328 0.160 0.000 1.185 190 H CA -0.884 55.245 56.048 0.135 0.000 1.174 190 H CB 2.576 32.400 29.762 0.104 0.000 1.857 190 H HN 0.567 nan 8.280 nan 0.000 0.565 191 Q N 0.253 120.197 119.800 0.240 0.000 2.377 191 Q HA 0.617 4.961 4.340 0.007 0.000 0.271 191 Q C -0.468 175.611 176.000 0.131 0.000 1.077 191 Q CA -1.088 54.817 55.803 0.169 0.000 0.820 191 Q CB 3.294 32.110 28.738 0.131 0.000 1.347 191 Q HN 0.865 nan 8.270 nan 0.000 0.444 192 G N -0.048 108.802 108.800 0.083 0.000 2.600 192 G HA2 0.469 4.433 3.960 0.007 0.000 0.293 192 G HA3 0.469 4.433 3.960 0.007 0.000 0.293 192 G C -1.597 173.322 174.900 0.032 0.000 1.408 192 G CA -0.510 44.629 45.100 0.064 0.000 0.782 192 G HN 0.336 nan 8.290 nan 0.000 0.482 193 V N 0.708 120.651 119.914 0.049 0.000 2.407 193 V HA 0.423 4.547 4.120 0.007 0.000 0.278 193 V C -0.793 175.368 176.094 0.111 0.000 1.037 193 V CA -0.560 61.779 62.300 0.065 0.000 0.900 193 V CB 1.055 32.917 31.823 0.067 0.000 0.983 193 V HN 0.651 nan 8.190 nan 0.000 0.459 194 Y N 4.993 125.295 120.300 0.004 0.000 2.330 194 Y HA 0.644 5.197 4.550 0.006 0.000 0.336 194 Y C -0.291 175.662 175.900 0.087 0.000 1.036 194 Y CA -0.495 57.623 58.100 0.029 0.000 1.125 194 Y CB 1.724 40.178 38.460 -0.011 0.000 1.194 194 Y HN 0.442 nan 8.280 nan 0.000 0.469 195 V N 8.775 128.557 119.914 -0.220 0.000 2.459 195 V HA 0.411 4.536 4.120 0.007 0.000 0.295 195 V C -0.634 175.300 176.094 -0.267 0.000 1.029 195 V CA -0.959 61.288 62.300 -0.089 0.000 0.874 195 V CB 1.507 33.307 31.823 -0.038 0.000 0.985 195 V HN 0.956 nan 8.190 nan 0.000 0.438 196 M N 6.346 125.970 119.600 0.040 0.000 2.108 196 M HA 0.410 4.894 4.480 0.007 0.000 0.354 196 M C -0.312 176.036 176.300 0.079 0.000 1.229 196 M CA -0.226 55.143 55.300 0.114 0.000 1.081 196 M CB 0.450 33.231 32.600 0.301 0.000 1.606 196 M HN 0.819 nan 8.290 nan 0.000 0.467 197 N N 3.750 122.472 118.700 0.037 0.000 2.419 197 N HA 0.299 5.043 4.740 0.007 0.000 0.264 197 N C 0.972 176.533 175.510 0.086 0.000 1.031 197 N CA 0.194 53.268 53.050 0.040 0.000 0.951 197 N CB 1.467 39.954 38.487 -0.000 0.000 1.101 197 N HN 0.801 nan 8.380 nan 0.000 0.488 198 G N 2.569 111.423 108.800 0.091 0.000 2.503 198 G HA2 0.078 4.042 3.960 0.007 0.000 0.221 198 G HA3 0.078 4.042 3.960 0.007 0.000 0.221 198 G C 0.809 175.793 174.900 0.140 0.000 1.131 198 G CA 0.780 45.955 45.100 0.124 0.000 0.756 198 G HN 1.181 nan 8.290 nan 0.000 0.572 199 G N -0.426 108.401 108.800 0.044 0.000 2.725 199 G HA2 -0.044 3.920 3.960 0.007 0.000 0.220 199 G HA3 -0.044 3.920 3.960 0.007 0.000 0.220 199 G C -1.186 173.687 174.900 -0.045 0.000 1.357 199 G CA 0.117 45.183 45.100 -0.057 0.000 0.866 199 G HN 0.437 nan 8.290 nan 0.000 0.548 200 P HA 0.267 nan 4.420 nan 0.000 0.261 200 P C 0.643 177.683 177.300 -0.432 0.000 1.268 200 P CA 0.124 62.948 63.100 -0.460 0.000 0.833 200 P CB -0.035 31.362 31.700 -0.504 0.000 1.231 201 C N 0.838 119.985 119.300 -0.254 0.000 2.662 201 C HA 0.152 4.616 4.460 0.007 0.000 0.420 201 C C 1.110 175.965 174.990 -0.224 0.000 1.314 201 C CA -0.329 58.569 59.018 -0.200 0.000 1.963 201 C CB -1.381 26.309 27.740 -0.083 0.000 2.686 201 C HN 0.235 nan 8.230 nan 0.000 0.609 202 Y N 0.914 121.162 120.300 -0.086 0.000 2.511 202 Y HA 0.143 4.697 4.550 0.006 0.000 0.347 202 Y C 1.033 176.905 175.900 -0.046 0.000 1.257 202 Y CA 0.206 58.269 58.100 -0.062 0.000 1.469 202 Y CB 0.462 38.894 38.460 -0.047 0.000 1.353 202 Y HN 0.599 nan 8.280 nan 0.000 0.617 203 E N 0.445 120.737 120.200 0.153 0.000 2.338 203 E HA 0.133 4.487 4.350 0.007 0.000 0.272 203 E C -0.028 176.604 176.600 0.053 0.000 1.029 203 E CA -0.393 56.046 56.400 0.066 0.000 0.872 203 E CB 0.380 30.107 29.700 0.044 0.000 1.015 203 E HN 0.512 nan 8.360 nan 0.000 0.417 204 T N 0.174 114.746 114.554 0.029 0.000 2.802 204 T HA 0.103 4.457 4.350 0.007 0.000 0.305 204 T C -1.730 172.976 174.700 0.009 0.000 1.053 204 T CA -1.429 60.681 62.100 0.017 0.000 1.058 204 T CB 0.695 69.569 68.868 0.010 0.000 0.988 204 T HN 0.139 nan 8.240 nan 0.000 0.539 205 P HA -0.047 nan 4.420 nan 0.000 0.215 205 P C 1.690 178.989 177.300 -0.002 0.000 1.153 205 P CA 1.612 64.710 63.100 -0.003 0.000 0.853 205 P CB -0.345 31.352 31.700 -0.006 0.000 0.788 206 A N -0.079 122.741 122.820 -0.000 0.000 1.902 206 A HA -0.236 4.088 4.320 0.007 0.000 0.217 206 A C 2.138 179.723 177.584 0.002 0.000 1.181 206 A CA 1.729 53.766 52.037 0.000 0.000 0.623 206 A CB -1.223 17.777 19.000 0.001 0.000 0.818 206 A HN 0.184 nan 8.150 nan 0.000 0.443 207 E N -0.731 119.471 120.200 0.003 0.000 2.051 207 E HA -0.197 4.157 4.350 0.007 0.000 0.192 207 E C 2.091 178.692 176.600 0.002 0.000 0.991 207 E CA 1.397 57.799 56.400 0.004 0.000 0.799 207 E CB -0.439 29.265 29.700 0.006 0.000 0.748 207 E HN 0.677 nan 8.360 nan 0.000 0.449 208 C N 0.607 119.908 119.300 0.001 0.000 2.413 208 C HA -0.140 4.324 4.460 0.007 0.000 0.276 208 C C 2.870 177.858 174.990 -0.004 0.000 1.248 208 C CA 1.268 60.285 59.018 -0.003 0.000 1.742 208 C CB -1.049 26.688 27.740 -0.005 0.000 2.017 208 C HN 0.521 nan 8.230 nan 0.000 0.481 209 T N 0.849 115.402 114.554 -0.003 0.000 2.746 209 T HA -0.236 4.118 4.350 0.007 0.000 0.267 209 T C 1.799 176.500 174.700 0.001 0.000 1.039 209 T CA 1.749 63.847 62.100 -0.002 0.000 1.142 209 T CB -0.365 68.502 68.868 -0.002 0.000 0.866 209 T HN 0.636 nan 8.240 nan 0.000 0.444 210 M N 0.733 120.334 119.600 0.002 0.000 2.080 210 M HA -0.073 4.411 4.480 0.007 0.000 0.260 210 M C 1.985 178.289 176.300 0.006 0.000 1.068 210 M CA 1.746 57.049 55.300 0.005 0.000 1.109 210 M CB -0.343 32.260 32.600 0.005 0.000 1.342 210 M HN 0.209 nan 8.290 nan 0.000 0.405 211 L N 0.224 121.449 121.223 0.003 0.000 2.083 211 L HA -0.209 4.135 4.340 0.007 0.000 0.209 211 L C 2.523 179.395 176.870 0.003 0.000 1.083 211 L CA 0.615 55.457 54.840 0.003 0.000 0.752 211 L CB -0.888 41.166 42.059 -0.008 0.000 0.899 211 L HN 0.402 nan 8.230 nan 0.000 0.433 212 L N 0.253 121.477 121.223 0.000 0.000 2.017 212 L HA -0.178 4.166 4.340 0.007 0.000 0.208 212 L C 2.149 179.024 176.870 0.007 0.000 1.073 212 L CA 1.824 56.665 54.840 0.001 0.000 0.745 212 L CB -0.755 41.303 42.059 -0.002 0.000 0.894 212 L HN 0.242 nan 8.230 nan 0.000 0.432 213 N N -0.771 117.934 118.700 0.008 0.000 2.459 213 N HA -0.093 4.651 4.740 0.007 0.000 0.181 213 N C 1.620 177.139 175.510 0.015 0.000 1.046 213 N CA 1.086 54.142 53.050 0.010 0.000 0.904 213 N CB -0.223 38.269 38.487 0.008 0.000 0.964 213 N HN 0.469 nan 8.380 nan 0.000 0.444 214 M N -0.803 118.807 119.600 0.017 0.000 2.618 214 M HA 0.094 4.578 4.480 0.007 0.000 0.240 214 M C 0.744 177.061 176.300 0.028 0.000 1.123 214 M CA 0.314 55.628 55.300 0.023 0.000 1.060 214 M CB 0.288 32.904 32.600 0.026 0.000 1.535 214 M HN 0.204 nan 8.290 nan 0.000 0.507 215 G N 0.359 109.174 108.800 0.024 0.000 2.130 215 G HA2 -0.202 3.762 3.960 0.007 0.000 0.216 215 G HA3 -0.202 3.762 3.960 0.007 0.000 0.216 215 G C -0.172 174.746 174.900 0.031 0.000 0.999 215 G CA -0.436 44.680 45.100 0.028 0.000 0.686 215 G HN 0.471 nan 8.290 nan 0.000 0.515 216 C N 0.650 119.964 119.300 0.024 0.000 2.463 216 C HA 0.567 5.031 4.460 0.007 0.000 0.380 216 C C 1.389 176.384 174.990 0.009 0.000 1.264 216 C CA -0.329 58.701 59.018 0.019 0.000 2.161 216 C CB 1.140 28.882 27.740 0.003 0.000 2.515 216 C HN 0.484 nan 8.230 nan 0.000 0.565 217 D N 0.343 120.751 120.400 0.013 0.000 2.323 217 D HA 0.074 4.718 4.640 0.007 0.000 0.218 217 D C 0.482 176.778 176.300 -0.007 0.000 0.973 217 D CA 1.170 55.175 54.000 0.007 0.000 0.890 217 D CB 0.537 41.353 40.800 0.026 0.000 1.011 217 D HN 0.548 nan 8.370 nan 0.000 0.499 218 V N -1.443 118.463 119.914 -0.012 0.000 3.078 218 V HA 0.713 4.837 4.120 0.007 0.000 0.311 218 V C -0.661 175.322 176.094 -0.185 0.000 1.138 218 V CA -0.997 61.278 62.300 -0.042 0.000 1.007 218 V CB 2.637 34.487 31.823 0.045 0.000 1.045 218 V HN -0.174 nan 8.190 nan 0.000 0.432 219 V N 1.851 121.641 119.914 -0.207 0.000 2.709 219 V HA 1.037 5.161 4.120 0.007 0.000 0.308 219 V C 0.188 176.107 176.094 -0.292 0.000 1.062 219 V CA 0.814 62.916 62.300 -0.330 0.000 0.901 219 V CB 1.434 33.167 31.823 -0.149 0.000 1.003 219 V HN 1.737 nan 8.190 nan 0.000 0.425 220 G N 4.453 112.983 108.800 -0.448 0.000 2.721 220 G HA2 0.505 4.469 3.960 0.007 0.000 0.296 220 G HA3 0.505 4.469 3.960 0.007 0.000 0.296 220 G C -0.663 174.306 174.900 0.115 0.000 1.383 220 G CA -0.582 44.499 45.100 -0.031 0.000 0.788 220 G HN 0.674 nan 8.290 nan 0.000 0.500 221 M N 1.003 120.763 119.600 0.267 0.000 2.496 221 M HA 0.303 4.787 4.480 0.007 0.000 0.330 221 M C 0.587 177.133 176.300 0.411 0.000 1.133 221 M CA -0.216 55.268 55.300 0.306 0.000 0.964 221 M CB 0.775 33.544 32.600 0.283 0.000 1.401 221 M HN 0.559 nan 8.290 nan 0.000 0.520 222 S N -2.376 113.572 115.700 0.412 0.000 2.903 222 S HA 0.690 5.164 4.470 0.007 0.000 0.314 222 S C 0.560 175.222 174.600 0.103 0.000 1.177 222 S CA 0.244 58.609 58.200 0.275 0.000 0.859 222 S CB 1.965 65.345 63.200 0.301 0.000 1.265 222 S HN 0.229 nan 8.310 nan 0.000 0.584 223 T N 0.778 115.311 114.554 -0.035 0.000 12.493 223 T HA -0.225 4.129 4.350 0.007 0.000 0.412 223 T C 1.253 175.828 174.700 -0.209 0.000 1.492 223 T CA 1.588 63.596 62.100 -0.154 0.000 2.445 223 T CB -2.170 66.522 68.868 -0.293 0.000 2.784 223 T HN 0.693 nan 8.240 nan 0.000 0.755 224 I N 2.111 122.526 120.570 -0.260 0.000 2.208 224 I HA -0.115 4.059 4.170 0.007 0.000 0.245 224 I C -0.723 175.073 176.117 -0.536 0.000 1.097 224 I CA 1.838 62.845 61.300 -0.489 0.000 1.363 224 I CB -1.218 36.333 38.000 -0.748 0.000 1.051 224 I HN 0.345 nan 8.210 nan 0.000 0.413 225 P HA -0.149 nan 4.420 nan 0.000 0.216 225 P C 1.273 178.462 177.300 -0.184 0.000 1.153 225 P CA 1.399 64.355 63.100 -0.240 0.000 0.848 225 P CB 0.037 31.702 31.700 -0.058 0.000 0.787 226 E N -0.739 119.367 120.200 -0.158 0.000 2.106 226 E HA -0.107 4.247 4.350 0.007 0.000 0.192 226 E C 2.008 178.532 176.600 -0.126 0.000 0.984 226 E CA 0.858 57.181 56.400 -0.128 0.000 0.806 226 E CB -1.143 28.495 29.700 -0.103 0.000 0.750 226 E HN -0.008 nan 8.360 nan 0.000 0.458 227 V N 0.376 120.201 119.914 -0.148 0.000 2.343 227 V HA -0.241 3.883 4.120 0.007 0.000 0.247 227 V C 2.182 178.198 176.094 -0.129 0.000 1.051 227 V CA 1.373 63.588 62.300 -0.142 0.000 1.036 227 V CB -0.380 31.361 31.823 -0.137 0.000 0.654 227 V HN 0.157 nan 8.190 nan 0.000 0.451 228 V N -0.264 119.562 119.914 -0.147 0.000 2.358 228 V HA -0.209 3.915 4.120 0.007 0.000 0.246 228 V C 2.285 178.357 176.094 -0.038 0.000 1.047 228 V CA 1.622 63.875 62.300 -0.078 0.000 1.035 228 V CB -0.438 31.326 31.823 -0.100 0.000 0.658 228 V HN 0.386 nan 8.190 nan 0.000 0.452 229 I N 0.552 121.076 120.570 -0.076 0.000 2.252 229 I HA -0.180 3.994 4.170 0.007 0.000 0.245 229 I C 2.710 178.822 176.117 -0.008 0.000 1.102 229 I CA 1.841 63.103 61.300 -0.063 0.000 1.385 229 I CB -1.641 36.282 38.000 -0.129 0.000 1.064 229 I HN 0.302 nan 8.210 nan 0.000 0.414 230 A N 0.925 123.721 122.820 -0.039 0.000 1.883 230 A HA -0.204 4.120 4.320 0.007 0.000 0.217 230 A C 2.398 179.979 177.584 -0.005 0.000 1.186 230 A CA 1.369 53.391 52.037 -0.025 0.000 0.624 230 A CB -0.413 18.558 19.000 -0.049 0.000 0.822 230 A HN 0.220 nan 8.150 nan 0.000 0.444 231 R N -0.846 119.644 120.500 -0.017 0.000 2.073 231 R HA -0.121 4.223 4.340 0.007 0.000 0.234 231 R C 2.159 178.484 176.300 0.043 0.000 1.134 231 R CA 1.525 57.618 56.100 -0.012 0.000 0.952 231 R CB -1.395 28.881 30.300 -0.040 0.000 0.850 231 R HN 0.856 nan 8.270 nan 0.000 0.433 232 H N 0.582 119.641 119.070 -0.018 0.000 2.357 232 H HA -0.166 4.394 4.556 0.006 0.000 0.296 232 H C 1.385 176.732 175.328 0.032 0.000 1.108 232 H CA 2.140 58.191 56.048 0.005 0.000 1.273 232 H CB 0.154 29.913 29.762 -0.005 0.000 1.367 232 H HN 0.367 nan 8.280 nan 0.000 0.498 233 C N -0.731 118.591 119.300 0.037 0.000 2.693 233 C HA 0.575 5.039 4.460 0.007 0.000 0.286 233 C C 1.657 176.654 174.990 0.012 0.000 1.277 233 C CA 0.306 59.341 59.018 0.029 0.000 1.705 233 C CB -0.522 27.331 27.740 0.187 0.000 1.879 233 C HN 0.776 nan 8.230 nan 0.000 0.607 234 G N 1.210 110.004 108.800 -0.010 0.000 2.141 234 G HA2 -0.198 3.766 3.960 0.007 0.000 0.242 234 G HA3 -0.198 3.766 3.960 0.007 0.000 0.242 234 G C -0.189 174.707 174.900 -0.007 0.000 0.982 234 G CA 0.164 45.255 45.100 -0.015 0.000 0.662 234 G HN 0.689 nan 8.290 nan 0.000 0.527 235 I N 1.451 122.019 120.570 -0.002 0.000 2.416 235 I HA 0.184 4.358 4.170 0.007 0.000 0.288 235 I C 1.032 177.136 176.117 -0.022 0.000 1.051 235 I CA -0.341 60.956 61.300 -0.005 0.000 1.375 235 I CB 0.891 38.891 38.000 0.001 0.000 1.407 235 I HN 0.184 nan 8.210 nan 0.000 0.516 236 Q N 4.630 124.418 119.800 -0.019 0.000 2.373 236 Q HA 0.381 4.726 4.340 0.007 0.000 0.255 236 Q C -0.908 175.081 176.000 -0.019 0.000 0.980 236 Q CA -0.296 55.493 55.803 -0.024 0.000 0.882 236 Q CB 1.855 30.583 28.738 -0.016 0.000 1.249 236 Q HN 0.415 nan 8.270 nan 0.000 0.438 237 V N 3.120 123.018 119.914 -0.026 0.000 2.540 237 V HA 0.464 4.588 4.120 0.007 0.000 0.302 237 V C -1.075 175.085 176.094 0.110 0.000 1.035 237 V CA -0.748 61.548 62.300 -0.007 0.000 0.873 237 V CB 1.359 33.107 31.823 -0.124 0.000 0.992 237 V HN 0.650 nan 8.190 nan 0.000 0.428 238 F N 4.113 124.037 119.950 -0.045 0.000 2.493 238 F HA 0.852 5.381 4.527 0.004 0.000 0.329 238 F C -0.092 175.688 175.800 -0.033 0.000 1.126 238 F CA -0.342 57.624 58.000 -0.058 0.000 0.937 238 F CB 1.390 40.259 39.000 -0.219 0.000 1.146 238 F HN 0.613 nan 8.300 nan 0.000 0.442 239 A N 5.321 127.726 122.820 -0.692 0.000 2.422 239 A HA 0.824 5.148 4.320 0.007 0.000 0.302 239 A C -2.013 175.167 177.584 -0.674 0.000 1.041 239 A CA -0.684 51.039 52.037 -0.523 0.000 0.708 239 A CB 1.732 20.649 19.000 -0.139 0.000 1.257 239 A HN 0.639 nan 8.150 nan 0.000 0.414 240 V N 1.196 120.866 119.914 -0.408 0.000 2.638 240 V HA 0.532 4.656 4.120 0.007 0.000 0.306 240 V C 0.094 176.201 176.094 0.022 0.000 1.052 240 V CA -0.594 61.600 62.300 -0.176 0.000 0.885 240 V CB 2.097 33.879 31.823 -0.068 0.000 0.999 240 V HN 0.866 nan 8.190 nan 0.000 0.424 241 S N 4.203 119.974 115.700 0.118 0.000 2.457 241 S HA 0.576 5.050 4.470 0.007 0.000 0.289 241 S C -0.466 174.312 174.600 0.297 0.000 1.163 241 S CA -0.342 57.980 58.200 0.205 0.000 1.078 241 S CB 1.127 64.481 63.200 0.257 0.000 0.987 241 S HN 0.568 nan 8.310 nan 0.000 0.482 242 L N 5.584 126.982 121.223 0.292 0.000 2.281 242 L HA 0.401 4.745 4.340 0.007 0.000 0.285 242 L C -0.532 176.456 176.870 0.196 0.000 1.074 242 L CA -0.138 54.898 54.840 0.327 0.000 0.817 242 L CB 0.781 43.023 42.059 0.305 0.000 1.168 242 L HN 0.420 nan 8.230 nan 0.000 0.434 243 V N 5.634 125.630 119.914 0.137 0.000 2.364 243 V HA 0.094 4.218 4.120 0.007 0.000 0.252 243 V C 1.339 177.457 176.094 0.041 0.000 1.075 243 V CA 0.694 63.034 62.300 0.067 0.000 1.033 243 V CB -0.194 31.636 31.823 0.011 0.000 1.116 243 V HN 1.010 nan 8.190 nan 0.000 0.488 244 T N 0.826 115.413 114.554 0.056 0.000 3.044 244 T HA 0.139 4.493 4.350 0.007 0.000 0.250 244 T C 0.475 175.175 174.700 -0.000 0.000 1.081 244 T CA 0.213 62.334 62.100 0.035 0.000 1.040 244 T CB -0.201 68.705 68.868 0.064 0.000 0.962 244 T HN 0.726 nan 8.240 nan 0.000 0.506 245 N N -0.039 118.658 118.700 -0.006 0.000 2.405 245 N HA 0.439 5.183 4.740 0.007 0.000 0.274 245 N C -1.584 173.901 175.510 -0.042 0.000 1.170 245 N CA -1.072 51.949 53.050 -0.049 0.000 0.848 245 N CB 1.024 39.449 38.487 -0.103 0.000 1.629 245 N HN -0.124 nan 8.380 nan 0.000 0.481 246 I N 1.709 122.246 120.570 -0.055 0.000 2.312 246 I HA 0.244 4.418 4.170 0.007 0.000 0.291 246 I C 0.254 176.340 176.117 -0.052 0.000 1.031 246 I CA -0.387 60.885 61.300 -0.048 0.000 1.293 246 I CB 0.544 38.516 38.000 -0.047 0.000 1.403 246 I HN 0.628 nan 8.210 nan 0.000 0.484 247 S N 5.334 121.010 115.700 -0.041 0.000 2.552 247 S HA 0.157 4.631 4.470 0.007 0.000 0.289 247 S C 0.295 174.872 174.600 -0.038 0.000 1.304 247 S CA -0.497 57.681 58.200 -0.037 0.000 1.063 247 S CB 0.692 63.878 63.200 -0.023 0.000 0.848 247 S HN 0.350 nan 8.310 nan 0.000 0.499 248 V N 5.578 125.468 119.914 -0.041 0.000 2.432 248 V HA 0.160 4.284 4.120 0.007 0.000 0.271 248 V C 0.922 177.002 176.094 -0.022 0.000 1.046 248 V CA -0.073 62.206 62.300 -0.034 0.000 0.945 248 V CB 0.643 32.442 31.823 -0.040 0.000 0.992 248 V HN 0.836 nan 8.190 nan 0.000 0.471 249 L N 1.933 123.145 121.223 -0.019 0.000 2.556 249 L HA 0.320 4.664 4.340 0.007 0.000 0.226 249 L C 0.700 177.563 176.870 -0.011 0.000 1.089 249 L CA 0.281 55.114 54.840 -0.013 0.000 0.864 249 L CB 0.223 42.275 42.059 -0.012 0.000 1.067 249 L HN 0.583 nan 8.230 nan 0.000 0.477 250 D N 0.377 120.769 120.400 -0.013 0.000 2.274 250 D HA 0.081 4.725 4.640 0.007 0.000 0.239 250 D C 0.700 176.993 176.300 -0.012 0.000 1.104 250 D CA -0.026 53.967 54.000 -0.012 0.000 0.840 250 D CB 2.646 43.439 40.800 -0.012 0.000 1.100 250 D HN -0.240 nan 8.370 nan 0.000 0.477 251 V N 4.346 124.254 119.914 -0.009 0.000 2.759 251 V HA -0.127 3.997 4.120 0.007 0.000 0.256 251 V C 1.575 177.663 176.094 -0.010 0.000 1.080 251 V CA 1.475 63.770 62.300 -0.009 0.000 1.101 251 V CB -0.184 31.635 31.823 -0.006 0.000 0.698 251 V HN 0.586 nan 8.190 nan 0.000 0.477 252 E N -0.042 120.152 120.200 -0.010 0.000 2.489 252 E HA 0.084 4.438 4.350 0.007 0.000 0.193 252 E C 1.041 177.634 176.600 -0.012 0.000 1.057 252 E CA 0.168 56.562 56.400 -0.010 0.000 0.866 252 E CB 0.062 29.757 29.700 -0.008 0.000 0.916 252 E HN 0.493 nan 8.360 nan 0.000 0.500 253 S N 1.110 116.801 115.700 -0.014 0.000 2.580 253 S HA 0.065 4.539 4.470 0.007 0.000 0.274 253 S C 0.438 175.026 174.600 -0.019 0.000 1.329 253 S CA -0.498 57.691 58.200 -0.017 0.000 1.036 253 S CB 1.026 64.214 63.200 -0.020 0.000 0.919 253 S HN -0.106 nan 8.310 nan 0.000 0.515 254 D N 2.279 122.666 120.400 -0.020 0.000 2.348 254 D HA 0.185 4.829 4.640 0.007 0.000 0.211 254 D C 0.280 176.563 176.300 -0.028 0.000 0.998 254 D CA 0.314 54.302 54.000 -0.021 0.000 0.873 254 D CB -0.078 40.711 40.800 -0.019 0.000 0.925 254 D HN 0.474 nan 8.370 nan 0.000 0.524 255 L N 1.587 122.791 121.223 -0.032 0.000 2.426 255 L HA 0.191 4.535 4.340 0.007 0.000 0.271 255 L C 0.751 177.589 176.870 -0.054 0.000 1.169 255 L CA 0.197 55.012 54.840 -0.043 0.000 0.836 255 L CB 0.399 42.432 42.059 -0.043 0.000 1.112 255 L HN -0.097 nan 8.230 nan 0.000 0.465 256 K N 1.997 122.354 120.400 -0.071 0.000 2.532 256 K HA 0.648 4.972 4.320 0.007 0.000 0.265 256 K C -2.985 173.521 176.600 -0.156 0.000 0.948 256 K CA -1.879 54.350 56.287 -0.096 0.000 0.842 256 K CB 1.462 33.919 32.500 -0.071 0.000 1.392 256 K HN 0.157 nan 8.250 nan 0.000 0.436 257 P HA 0.209 nan 4.420 nan 0.000 0.276 257 P C -1.446 175.623 177.300 -0.385 0.000 1.230 257 P CA -0.279 62.551 63.100 -0.450 0.000 0.776 257 P CB 0.440 31.578 31.700 -0.936 0.000 0.888 258 N N 0.358 118.905 118.700 -0.254 0.000 2.399 258 N HA 0.129 4.873 4.740 0.007 0.000 0.284 258 N C 0.833 176.339 175.510 -0.006 0.000 1.025 258 N CA -0.498 52.497 53.050 -0.091 0.000 0.885 258 N CB 0.750 39.201 38.487 -0.059 0.000 1.339 258 N HN 0.385 nan 8.380 nan 0.000 0.487 259 H N 2.506 121.597 119.070 0.035 0.000 2.421 259 H HA -0.005 4.555 4.556 0.006 0.000 0.298 259 H C 1.005 176.361 175.328 0.048 0.000 1.087 259 H CA 1.788 57.900 56.048 0.107 0.000 1.330 259 H CB 0.523 30.372 29.762 0.145 0.000 1.388 259 H HN 0.601 nan 8.280 nan 0.000 0.526 260 E N 0.773 120.960 120.200 -0.022 0.000 2.110 260 E HA -0.160 4.194 4.350 0.007 0.000 0.193 260 E C 2.103 178.643 176.600 -0.100 0.000 0.988 260 E CA 1.217 57.569 56.400 -0.081 0.000 0.804 260 E CB -0.136 29.553 29.700 -0.018 0.000 0.745 260 E HN 0.721 nan 8.360 nan 0.000 0.458 261 E N 0.346 120.502 120.200 -0.073 0.000 2.106 261 E HA -0.096 4.258 4.350 0.007 0.000 0.192 261 E C 2.253 178.806 176.600 -0.079 0.000 0.984 261 E CA 0.815 57.173 56.400 -0.069 0.000 0.806 261 E CB 0.013 29.676 29.700 -0.062 0.000 0.750 261 E HN 0.015 nan 8.360 nan 0.000 0.458 262 V N 1.792 121.651 119.914 -0.091 0.000 2.287 262 V HA -0.279 3.845 4.120 0.007 0.000 0.248 262 V C 2.329 178.363 176.094 -0.099 0.000 1.053 262 V CA 1.594 63.854 62.300 -0.066 0.000 1.027 262 V CB -0.432 31.398 31.823 0.011 0.000 0.646 262 V HN 0.273 nan 8.190 nan 0.000 0.447 263 L N -0.216 120.881 121.223 -0.209 0.000 2.046 263 L HA -0.146 4.198 4.340 0.007 0.000 0.208 263 L C 2.720 179.541 176.870 -0.082 0.000 1.077 263 L CA 1.543 56.281 54.840 -0.169 0.000 0.747 263 L CB -0.832 41.083 42.059 -0.240 0.000 0.896 263 L HN 0.369 nan 8.230 nan 0.000 0.432 264 A N -0.361 122.413 122.820 -0.076 0.000 1.902 264 A HA -0.189 4.135 4.320 0.007 0.000 0.217 264 A C 2.370 179.935 177.584 -0.032 0.000 1.181 264 A CA 2.293 54.302 52.037 -0.046 0.000 0.623 264 A CB -0.889 18.085 19.000 -0.044 0.000 0.818 264 A HN 0.367 nan 8.150 nan 0.000 0.443 265 T N -0.205 114.330 114.554 -0.032 0.000 2.708 265 T HA -0.052 4.302 4.350 0.007 0.000 0.266 265 T C 1.985 176.687 174.700 0.004 0.000 1.037 265 T CA 1.528 63.616 62.100 -0.019 0.000 1.146 265 T CB -0.696 68.160 68.868 -0.020 0.000 0.865 265 T HN 0.592 nan 8.240 nan 0.000 0.435 266 G N 1.190 109.997 108.800 0.013 0.000 2.446 266 G HA2 -0.109 3.855 3.960 0.007 0.000 0.217 266 G HA3 -0.109 3.855 3.960 0.007 0.000 0.217 266 G C 1.843 176.761 174.900 0.029 0.000 1.168 266 G CA 0.985 46.108 45.100 0.039 0.000 0.771 266 G HN 0.585 nan 8.290 nan 0.000 0.551 267 A N 0.048 122.872 122.820 0.006 0.000 1.933 267 A HA -0.089 4.235 4.320 0.007 0.000 0.218 267 A C 2.286 179.873 177.584 0.004 0.000 1.175 267 A CA 2.027 54.065 52.037 0.002 0.000 0.628 267 A CB -0.495 18.499 19.000 -0.009 0.000 0.814 267 A HN 0.481 nan 8.150 nan 0.000 0.444 268 Q N -0.793 119.007 119.800 0.000 0.000 2.096 268 Q HA -0.185 4.159 4.340 0.007 0.000 0.204 268 Q C 1.701 177.704 176.000 0.006 0.000 0.982 268 Q CA 1.232 57.032 55.803 -0.004 0.000 0.850 268 Q CB -0.083 28.645 28.738 -0.016 0.000 0.901 268 Q HN 0.417 nan 8.270 nan 0.000 0.422 269 R N -0.306 120.213 120.500 0.032 0.000 2.313 269 R HA 0.118 4.462 4.340 0.007 0.000 0.199 269 R C 1.765 178.130 176.300 0.108 0.000 0.958 269 R CA 0.650 56.799 56.100 0.082 0.000 1.047 269 R CB -0.268 30.122 30.300 0.150 0.000 0.955 269 R HN 0.331 nan 8.270 nan 0.000 0.481 270 A N 1.287 124.138 122.820 0.052 0.000 1.908 270 A HA -0.179 4.145 4.320 0.007 0.000 0.218 270 A C 1.935 179.523 177.584 0.006 0.000 1.181 270 A CA 1.275 53.325 52.037 0.021 0.000 0.627 270 A CB -0.198 18.802 19.000 -0.000 0.000 0.818 270 A HN 0.309 nan 8.150 nan 0.000 0.445 271 E N -0.914 119.291 120.200 0.007 0.000 2.072 271 E HA -0.166 4.188 4.350 0.007 0.000 0.191 271 E C 1.962 178.562 176.600 -0.000 0.000 0.985 271 E CA 1.163 57.564 56.400 0.001 0.000 0.801 271 E CB -0.234 29.464 29.700 -0.003 0.000 0.750 271 E HN 0.505 nan 8.360 nan 0.000 0.452 272 L N 0.733 121.953 121.223 -0.006 0.000 2.027 272 L HA -0.136 4.208 4.340 0.007 0.000 0.206 272 L C 2.397 179.265 176.870 -0.003 0.000 1.074 272 L CA 1.573 56.370 54.840 -0.072 0.000 0.745 272 L CB -0.410 41.581 42.059 -0.112 0.000 0.898 272 L HN 0.108 nan 8.230 nan 0.000 0.433 273 M N -0.489 119.158 119.600 0.077 0.000 2.080 273 M HA -0.284 4.200 4.480 0.007 0.000 0.260 273 M C 2.346 178.653 176.300 0.011 0.000 1.068 273 M CA 2.406 57.706 55.300 0.001 0.000 1.109 273 M CB -0.514 32.029 32.600 -0.096 0.000 1.342 273 M HN 0.531 nan 8.290 nan 0.000 0.405 274 Q N -1.115 118.665 119.800 -0.033 0.000 2.050 274 Q HA -0.190 4.154 4.340 0.007 0.000 0.202 274 Q C 2.117 178.190 176.000 0.121 0.000 0.980 274 Q CA 2.274 58.069 55.803 -0.013 0.000 0.840 274 Q CB -0.455 28.268 28.738 -0.025 0.000 0.898 274 Q HN 0.622 nan 8.270 nan 0.000 0.424 275 S N -0.458 115.316 115.700 0.122 0.000 2.370 275 S HA -0.191 4.283 4.470 0.007 0.000 0.226 275 S C 1.469 176.261 174.600 0.320 0.000 1.033 275 S CA 1.357 59.658 58.200 0.167 0.000 1.011 275 S CB -0.652 62.613 63.200 0.107 0.000 0.852 275 S HN 0.712 nan 8.310 nan 0.000 0.457 276 W N 1.332 122.726 121.300 0.157 0.000 2.333 276 W HA -0.046 4.615 4.660 0.001 0.000 0.316 276 W C 1.700 178.385 176.519 0.277 0.000 1.215 276 W CA 1.045 58.571 57.345 0.301 0.000 1.278 276 W CB -1.303 28.353 29.460 0.326 0.000 1.154 276 W HN 0.362 nan 8.180 nan 0.000 0.486 277 F N 1.095 121.084 119.950 0.065 0.000 2.126 277 F HA -0.191 4.342 4.527 0.010 0.000 0.299 277 F C 2.433 178.204 175.800 -0.048 0.000 1.096 277 F CA 2.193 60.128 58.000 -0.109 0.000 1.255 277 F CB -1.198 37.760 39.000 -0.071 0.000 0.997 277 F HN -0.016 nan 8.300 nan 0.000 0.479 278 E N -0.173 120.155 120.200 0.214 0.000 2.110 278 E HA -0.214 4.140 4.350 0.007 0.000 0.193 278 E C 2.086 178.740 176.600 0.090 0.000 0.988 278 E CA 1.239 57.713 56.400 0.123 0.000 0.804 278 E CB -0.150 29.618 29.700 0.113 0.000 0.745 278 E HN 0.395 nan 8.360 nan 0.000 0.458 279 K N 0.196 120.680 120.400 0.139 0.000 2.228 279 K HA -0.014 4.310 4.320 0.007 0.000 0.202 279 K C 2.060 178.691 176.600 0.051 0.000 1.051 279 K CA 0.529 56.889 56.287 0.122 0.000 0.960 279 K CB 0.100 32.724 32.500 0.205 0.000 0.743 279 K HN 0.121 nan 8.250 nan 0.000 0.458 280 I N 1.002 121.558 120.570 -0.023 0.000 2.202 280 I HA -0.269 3.905 4.170 0.007 0.000 0.242 280 I C 2.133 178.151 176.117 -0.165 0.000 1.091 280 I CA 1.245 62.435 61.300 -0.184 0.000 1.368 280 I CB -0.207 37.495 38.000 -0.497 0.000 1.058 280 I HN 0.071 nan 8.210 nan 0.000 0.410 281 I N 0.629 121.119 120.570 -0.133 0.000 2.208 281 I HA -0.296 3.878 4.170 0.007 0.000 0.245 281 I C 2.387 178.474 176.117 -0.051 0.000 1.097 281 I CA 1.522 62.766 61.300 -0.093 0.000 1.363 281 I CB -0.394 37.577 38.000 -0.047 0.000 1.051 281 I HN 0.237 nan 8.210 nan 0.000 0.413 282 E N 0.646 120.832 120.200 -0.023 0.000 2.153 282 E HA -0.220 4.134 4.350 0.007 0.000 0.194 282 E C 1.751 178.341 176.600 -0.018 0.000 0.988 282 E CA 1.043 57.439 56.400 -0.007 0.000 0.811 282 E CB 0.059 29.768 29.700 0.014 0.000 0.746 282 E HN 0.428 nan 8.360 nan 0.000 0.466 283 K N 0.086 120.466 120.400 -0.033 0.000 2.374 283 K HA 0.155 4.479 4.320 0.007 0.000 0.196 283 K C 0.063 176.632 176.600 -0.053 0.000 1.023 283 K CA -0.216 56.050 56.287 -0.036 0.000 1.103 283 K CB 0.407 32.888 32.500 -0.032 0.000 0.848 283 K HN 0.045 nan 8.250 nan 0.000 0.528 284 L N 3.052 124.234 121.223 -0.068 0.000 2.490 284 L HA 0.072 4.416 4.340 0.007 0.000 0.274 284 L C -2.016 174.827 176.870 -0.046 0.000 1.201 284 L CA -1.769 53.028 54.840 -0.071 0.000 0.869 284 L CB -0.178 41.832 42.059 -0.082 0.000 1.123 284 L HN -0.116 nan 8.230 nan 0.000 0.484 285 P HA 0.102 nan 4.420 nan 0.000 0.266 285 P C -1.219 176.067 177.300 -0.024 0.000 1.195 285 P CA -0.088 62.995 63.100 -0.028 0.000 0.768 285 P CB 0.484 32.168 31.700 -0.027 0.000 0.838 286 K N 0.321 120.711 120.400 -0.017 0.000 2.533 286 K HA 0.509 4.833 4.320 0.007 0.000 0.272 286 K C -1.046 175.549 176.600 -0.008 0.000 0.985 286 K CA -1.038 55.242 56.287 -0.012 0.000 0.876 286 K CB 1.566 34.060 32.500 -0.010 0.000 1.452 286 K HN 0.118 nan 8.250 nan 0.000 0.439 287 D N 0.000 120.397 120.400 -0.005 0.000 6.856 287 D HA 0.000 4.644 4.640 0.007 0.000 0.175 287 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 287 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683