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 3g4t_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAVLKIISWN VNGLRAVHRK GFLKWFMEEK PDILCLQEIK AAPEQLPRKL DATA SEQUENCE RHVEGYRSFF TPAERKGYSG VAMYTKVPPS SLREGFGVER FDTEGRIQIA DATA SEQUENCE DFDDFLLYNI YFPNGKMSEE RLKYKLEFYD AFLEDVNRER DSGRNVIICG DATA SEQUENCE DFNTAHREID LARPKENSNV SGFLPVERAW IDKFIENGYV DTFRMFNSDP DATA SEQUENCE GQYTWWSYRT RARERNVGWR LDYFFVNEEF KGKVKRSWIL SDVMGSDHCP DATA SEQUENCE IGLEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.642 32.600 0.069 0.000 1.302 2 A N 1.244 124.091 122.820 0.046 0.000 2.353 2 A HA 0.649 4.971 4.320 0.003 0.000 0.299 2 A C 0.376 177.979 177.584 0.032 0.000 1.089 2 A CA 0.157 52.210 52.037 0.026 0.000 0.736 2 A CB 1.145 20.156 19.000 0.018 0.000 1.195 2 A HN 1.529 nan 8.150 nan 0.000 0.447 3 V N 0.178 120.104 119.914 0.020 0.000 4.830 3 V HA -0.142 3.980 4.120 0.003 0.000 0.274 3 V C -0.582 175.535 176.094 0.038 0.000 0.408 3 V CA 0.891 63.203 62.300 0.020 0.000 0.793 3 V CB -2.763 29.068 31.823 0.013 0.000 0.740 3 V HN 0.922 nan 8.190 nan 0.000 1.375 4 L N 1.227 122.480 121.223 0.050 0.000 2.276 4 L HA 0.592 4.934 4.340 0.003 0.000 0.286 4 L C 0.444 177.354 176.870 0.067 0.000 1.061 4 L CA -0.125 54.756 54.840 0.069 0.000 0.807 4 L CB 1.586 43.704 42.059 0.098 0.000 1.177 4 L HN 0.508 nan 8.230 nan 0.000 0.429 5 K N 5.691 126.147 120.400 0.092 0.000 2.358 5 K HA 0.580 4.902 4.320 0.003 0.000 0.260 5 K C -1.161 175.521 176.600 0.135 0.000 0.956 5 K CA -0.502 55.861 56.287 0.128 0.000 0.834 5 K CB 1.298 33.891 32.500 0.154 0.000 1.102 5 K HN 0.504 nan 8.250 nan 0.000 0.431 6 I N 5.474 126.099 120.570 0.091 0.000 2.465 6 I HA 0.404 4.575 4.170 0.003 0.000 0.291 6 I C -0.511 175.712 176.117 0.177 0.000 1.014 6 I CA -1.106 60.281 61.300 0.145 0.000 1.093 6 I CB 1.708 39.786 38.000 0.130 0.000 1.267 6 I HN 0.398 nan 8.210 nan 0.000 0.431 7 I N 3.819 124.562 120.570 0.288 0.000 2.509 7 I HA 0.361 4.533 4.170 0.003 0.000 0.293 7 I C -0.069 176.263 176.117 0.358 0.000 1.020 7 I CA -0.414 61.063 61.300 0.294 0.000 1.088 7 I CB 1.846 40.014 38.000 0.280 0.000 1.267 7 I HN 0.475 nan 8.210 nan 0.000 0.430 8 S N 5.664 121.538 115.700 0.290 0.000 2.482 8 S HA 0.692 5.164 4.470 0.003 0.000 0.303 8 S C -1.922 172.808 174.600 0.217 0.000 1.091 8 S CA -0.329 57.964 58.200 0.155 0.000 1.057 8 S CB 1.159 64.270 63.200 -0.148 0.000 1.031 8 S HN 0.498 nan 8.310 nan 0.000 0.485 9 W N 5.742 127.029 121.300 -0.021 0.000 3.216 9 W HA 0.376 5.038 4.660 0.003 0.000 0.335 9 W C -1.241 175.194 176.519 -0.140 0.000 1.077 9 W CA -1.156 56.151 57.345 -0.063 0.000 1.252 9 W CB 0.941 30.363 29.460 -0.064 0.000 1.312 9 W HN 0.653 nan 8.180 nan 0.000 0.446 10 N N 4.401 123.091 118.700 -0.018 0.000 2.402 10 N HA 0.100 4.842 4.740 0.003 0.000 0.252 10 N C 0.014 175.171 175.510 -0.588 0.000 1.118 10 N CA 0.281 53.063 53.050 -0.446 0.000 0.945 10 N CB 1.614 39.558 38.487 -0.905 0.000 1.147 10 N HN 0.388 nan 8.380 nan 0.000 0.495 11 V N 3.815 123.301 119.914 -0.713 0.000 3.590 11 V HA 0.022 4.144 4.120 0.003 0.000 0.265 11 V C 0.617 176.365 176.094 -0.577 0.000 1.239 11 V CA 0.176 61.876 62.300 -1.000 0.000 1.117 11 V CB -1.091 30.150 31.823 -0.969 0.000 0.818 11 V HN 0.921 nan 8.190 nan 0.000 0.451 12 N N 1.340 119.805 118.700 -0.391 0.000 2.714 12 N HA -0.127 4.615 4.740 0.003 0.000 0.253 12 N C 0.023 175.418 175.510 -0.192 0.000 1.024 12 N CA 1.399 54.323 53.050 -0.210 0.000 0.726 12 N CB -1.287 37.190 38.487 -0.018 0.000 0.908 12 N HN 1.090 nan 8.380 nan 0.000 0.542 13 G N -0.310 108.340 108.800 -0.250 0.000 3.380 13 G HA2 -0.089 3.873 3.960 0.003 0.000 0.685 13 G HA3 -0.089 3.873 3.960 0.003 0.000 0.685 13 G C 0.479 175.231 174.900 -0.246 0.000 1.136 13 G CA -0.108 44.872 45.100 -0.201 0.000 1.011 13 G HN 0.574 nan 8.290 nan 0.000 0.471 14 L N 2.714 123.788 121.223 -0.248 0.000 2.046 14 L HA 0.110 4.452 4.340 0.003 0.000 0.208 14 L C 2.793 179.555 176.870 -0.180 0.000 1.077 14 L CA 2.537 57.206 54.840 -0.286 0.000 0.747 14 L CB -0.509 41.423 42.059 -0.212 0.000 0.896 14 L HN 0.687 nan 8.230 nan 0.000 0.432 15 R N -0.721 119.704 120.500 -0.124 0.000 2.105 15 R HA -0.137 4.205 4.340 0.003 0.000 0.239 15 R C 2.247 178.516 176.300 -0.052 0.000 1.135 15 R CA 1.278 57.326 56.100 -0.087 0.000 0.967 15 R CB -0.619 29.616 30.300 -0.107 0.000 0.861 15 R HN 0.528 nan 8.270 nan 0.000 0.442 16 A N 0.895 123.667 122.820 -0.079 0.000 1.858 16 A HA -0.162 4.160 4.320 0.003 0.000 0.216 16 A C 2.382 179.950 177.584 -0.026 0.000 1.190 16 A CA 1.974 53.978 52.037 -0.055 0.000 0.617 16 A CB -0.846 18.110 19.000 -0.074 0.000 0.827 16 A HN 0.237 nan 8.150 nan 0.000 0.443 17 V N -2.721 117.135 119.914 -0.097 0.000 2.407 17 V HA -0.271 3.850 4.120 0.003 0.000 0.248 17 V C 2.399 178.573 176.094 0.133 0.000 1.055 17 V CA 2.441 64.709 62.300 -0.053 0.000 1.049 17 V CB -1.461 30.193 31.823 -0.282 0.000 0.662 17 V HN 0.711 nan 8.190 nan 0.000 0.455 18 H N 1.848 120.925 119.070 0.013 0.000 2.321 18 H HA -0.158 4.399 4.556 0.003 0.000 0.295 18 H C 2.397 177.796 175.328 0.118 0.000 1.102 18 H CA 2.598 58.726 56.048 0.134 0.000 1.266 18 H CB -0.209 29.596 29.762 0.071 0.000 1.363 18 H HN 0.388 nan 8.280 nan 0.000 0.492 19 R N 0.368 121.049 120.500 0.303 0.000 2.285 19 R HA -0.042 4.300 4.340 0.003 0.000 0.213 19 R C 1.331 177.723 176.300 0.153 0.000 1.068 19 R CA 0.889 57.110 56.100 0.202 0.000 1.004 19 R CB 0.173 30.524 30.300 0.086 0.000 0.873 19 R HN 0.318 nan 8.270 nan 0.000 0.467 20 K N -0.669 119.824 120.400 0.154 0.000 2.440 20 K HA 0.164 4.485 4.320 0.003 0.000 0.206 20 K C 0.337 177.035 176.600 0.163 0.000 1.025 20 K CA 0.329 56.696 56.287 0.134 0.000 1.135 20 K CB 1.432 34.003 32.500 0.118 0.000 0.856 20 K HN 0.199 nan 8.250 nan 0.000 0.502 21 G N 1.669 110.573 108.800 0.174 0.000 2.171 21 G HA2 -0.309 3.653 3.960 0.003 0.000 0.238 21 G HA3 -0.309 3.653 3.960 0.003 0.000 0.238 21 G C 0.392 175.432 174.900 0.235 0.000 1.039 21 G CA 0.098 45.294 45.100 0.160 0.000 0.759 21 G HN 0.436 nan 8.290 nan 0.000 0.501 22 F N 0.335 120.358 119.950 0.122 0.000 2.091 22 F HA -0.068 4.460 4.527 0.002 0.000 0.299 22 F C 2.391 178.374 175.800 0.304 0.000 1.103 22 F CA 2.331 60.469 58.000 0.229 0.000 1.228 22 F CB -0.239 38.832 39.000 0.119 0.000 0.984 22 F HN 0.238 nan 8.300 nan 0.000 0.477 23 L N 0.204 121.431 121.223 0.007 0.000 2.079 23 L HA -0.254 4.088 4.340 0.003 0.000 0.210 23 L C 2.655 179.489 176.870 -0.061 0.000 1.081 23 L CA 1.791 56.570 54.840 -0.101 0.000 0.752 23 L CB -0.807 41.221 42.059 -0.052 0.000 0.896 23 L HN 0.190 nan 8.230 nan 0.000 0.433 24 K N -0.343 120.067 120.400 0.017 0.000 1.991 24 K HA -0.278 4.044 4.320 0.003 0.000 0.212 24 K C 2.067 178.701 176.600 0.056 0.000 1.049 24 K CA 2.171 58.479 56.287 0.034 0.000 0.932 24 K CB -0.405 32.140 32.500 0.075 0.000 0.717 24 K HN 0.290 nan 8.250 nan 0.000 0.441 25 W N 0.765 122.038 121.300 -0.046 0.000 2.321 25 W HA -0.256 4.406 4.660 0.002 0.000 0.306 25 W C 1.683 178.183 176.519 -0.031 0.000 1.217 25 W CA 1.630 58.956 57.345 -0.032 0.000 1.257 25 W CB -0.507 28.954 29.460 0.001 0.000 1.145 25 W HN 0.150 nan 8.180 nan 0.000 0.509 26 F N -0.015 119.692 119.950 -0.405 0.000 2.293 26 F HA -0.213 4.316 4.527 0.002 0.000 0.300 26 F C 2.176 177.677 175.800 -0.498 0.000 1.086 26 F CA 1.020 58.595 58.000 -0.708 0.000 1.375 26 F CB -0.127 38.416 39.000 -0.761 0.000 1.045 26 F HN -0.034 nan 8.300 nan 0.000 0.516 27 M N 1.073 120.498 119.600 -0.291 0.000 2.156 27 M HA -0.141 4.340 4.480 0.003 0.000 0.264 27 M C 1.811 177.970 176.300 -0.235 0.000 1.067 27 M CA 1.757 56.890 55.300 -0.277 0.000 1.131 27 M CB -0.562 31.935 32.600 -0.171 0.000 1.368 27 M HN 0.087 nan 8.290 nan 0.000 0.416 28 E N -0.408 119.654 120.200 -0.231 0.000 2.006 28 E HA -0.165 4.186 4.350 0.003 0.000 0.192 28 E C 0.414 176.869 176.600 -0.240 0.000 0.993 28 E CA 0.780 57.065 56.400 -0.192 0.000 0.808 28 E CB -0.253 29.364 29.700 -0.139 0.000 0.764 28 E HN 0.367 nan 8.360 nan 0.000 0.449 29 E N 1.471 121.409 120.200 -0.436 0.000 2.351 29 E HA -0.018 4.334 4.350 0.003 0.000 0.266 29 E C -1.146 175.294 176.600 -0.268 0.000 1.031 29 E CA 0.363 56.528 56.400 -0.393 0.000 0.911 29 E CB 0.468 29.717 29.700 -0.753 0.000 0.986 29 E HN -0.150 nan 8.360 nan 0.000 0.446 30 K N 6.580 126.917 120.400 -0.104 0.000 2.357 30 K HA 0.312 4.634 4.320 0.003 0.000 0.251 30 K C -2.353 174.304 176.600 0.094 0.000 1.069 30 K CA -1.773 54.507 56.287 -0.011 0.000 0.994 30 K CB 1.133 33.619 32.500 -0.022 0.000 1.411 30 K HN 0.397 nan 8.250 nan 0.000 0.450 31 P HA 0.211 nan 4.420 nan 0.000 0.282 31 P C -0.438 177.069 177.300 0.345 0.000 1.259 31 P CA -0.443 62.804 63.100 0.246 0.000 0.826 31 P CB 1.278 33.128 31.700 0.248 0.000 1.064 32 D N 0.220 120.772 120.400 0.253 0.000 2.249 32 D HA 0.107 4.749 4.640 0.003 0.000 0.205 32 D C 0.601 177.091 176.300 0.316 0.000 0.962 32 D CA 1.212 55.346 54.000 0.224 0.000 0.860 32 D CB 0.497 41.368 40.800 0.118 0.000 0.955 32 D HN 0.344 nan 8.370 nan 0.000 0.505 33 I N 1.010 121.768 120.570 0.313 0.000 2.686 33 I HA 0.285 4.457 4.170 0.003 0.000 0.295 33 I C -0.989 175.331 176.117 0.338 0.000 1.114 33 I CA -0.633 60.872 61.300 0.341 0.000 1.038 33 I CB 3.310 41.443 38.000 0.223 0.000 1.238 33 I HN -0.226 nan 8.210 nan 0.000 0.420 34 L N 5.127 126.555 121.223 0.340 0.000 2.372 34 L HA 0.546 4.888 4.340 0.003 0.000 0.274 34 L C -1.303 175.731 176.870 0.274 0.000 0.988 34 L CA -0.359 54.633 54.840 0.253 0.000 0.833 34 L CB 1.584 43.652 42.059 0.016 0.000 1.236 34 L HN 0.706 nan 8.230 nan 0.000 0.410 35 C N 5.548 125.001 119.300 0.256 0.000 2.329 35 C HA 0.624 5.086 4.460 0.003 0.000 0.329 35 C C 0.095 175.175 174.990 0.150 0.000 1.275 35 C CA -0.573 58.559 59.018 0.189 0.000 1.726 35 C CB 0.952 28.806 27.740 0.189 0.000 2.291 35 C HN 0.598 nan 8.230 nan 0.000 0.514 36 L N 3.403 124.665 121.223 0.065 0.000 2.354 36 L HA 0.609 4.951 4.340 0.003 0.000 0.269 36 L C -0.739 176.062 176.870 -0.114 0.000 1.005 36 L CA -0.520 54.311 54.840 -0.015 0.000 0.819 36 L CB 1.792 43.827 42.059 -0.039 0.000 1.311 36 L HN 0.582 nan 8.230 nan 0.000 0.423 37 Q N 0.578 120.245 119.800 -0.222 0.000 2.413 37 Q HA 0.418 4.759 4.340 0.003 0.000 0.276 37 Q C -0.957 174.715 176.000 -0.546 0.000 1.099 37 Q CA -0.789 54.799 55.803 -0.359 0.000 0.814 37 Q CB 1.975 30.496 28.738 -0.362 0.000 1.379 37 Q HN 0.440 nan 8.270 nan 0.000 0.436 38 E N 0.842 120.631 120.200 -0.686 0.000 2.340 38 E HA -0.222 4.130 4.350 0.003 0.000 0.240 38 E C 0.372 176.732 176.600 -0.399 0.000 1.154 38 E CA 0.527 56.537 56.400 -0.649 0.000 0.717 38 E CB -1.310 27.933 29.700 -0.761 0.000 1.250 38 E HN 0.756 nan 8.360 nan 0.000 0.386 39 I N -2.096 118.298 120.570 -0.293 0.000 2.394 39 I HA -0.081 4.090 4.170 0.003 0.000 0.251 39 I C 0.865 176.876 176.117 -0.177 0.000 1.136 39 I CA 0.933 62.109 61.300 -0.206 0.000 1.425 39 I CB -0.150 37.799 38.000 -0.084 0.000 1.079 39 I HN 0.092 nan 8.210 nan 0.000 0.425 40 K N 1.494 121.791 120.400 -0.170 0.000 3.257 40 K HA -0.094 4.228 4.320 0.003 0.000 0.270 40 K C -0.273 176.271 176.600 -0.094 0.000 0.984 40 K CA 0.367 56.580 56.287 -0.124 0.000 0.739 40 K CB -1.746 30.680 32.500 -0.124 0.000 1.351 40 K HN 0.768 nan 8.250 nan 0.000 0.463 41 A N -0.662 122.105 122.820 -0.088 0.000 2.599 41 A HA 0.743 5.065 4.320 0.003 0.000 0.294 41 A C -1.286 176.239 177.584 -0.098 0.000 1.055 41 A CA -0.246 51.734 52.037 -0.096 0.000 0.683 41 A CB 1.290 20.213 19.000 -0.128 0.000 1.278 41 A HN 0.434 nan 8.150 nan 0.000 0.412 42 A N 1.784 124.540 122.820 -0.106 0.000 2.304 42 A HA 0.766 5.087 4.320 0.003 0.000 0.301 42 A C -1.638 175.820 177.584 -0.209 0.000 1.132 42 A CA -1.652 50.316 52.037 -0.116 0.000 0.819 42 A CB 0.072 19.024 19.000 -0.080 0.000 1.094 42 A HN 0.475 nan 8.150 nan 0.000 0.492 43 P HA -0.253 nan 4.420 nan 0.000 0.216 43 P C 1.175 178.304 177.300 -0.286 0.000 1.154 43 P CA 1.890 64.719 63.100 -0.450 0.000 0.865 43 P CB 0.081 31.574 31.700 -0.346 0.000 0.789 44 E N 0.447 120.545 120.200 -0.171 0.000 2.209 44 E HA -0.226 4.125 4.350 0.003 0.000 0.196 44 E C 1.577 178.110 176.600 -0.112 0.000 0.993 44 E CA 1.259 57.590 56.400 -0.115 0.000 0.819 44 E CB -1.191 28.465 29.700 -0.072 0.000 0.745 44 E HN 0.474 nan 8.360 nan 0.000 0.477 45 Q N 0.452 120.174 119.800 -0.129 0.000 2.451 45 Q HA 0.197 4.538 4.340 0.003 0.000 0.206 45 Q C 0.523 176.443 176.000 -0.133 0.000 0.947 45 Q CA 0.102 55.837 55.803 -0.114 0.000 0.937 45 Q CB 0.163 28.837 28.738 -0.105 0.000 1.025 45 Q HN 0.245 nan 8.270 nan 0.000 0.511 46 L N 2.270 123.388 121.223 -0.175 0.000 2.312 46 L HA 0.333 4.675 4.340 0.003 0.000 0.281 46 L C -2.159 174.646 176.870 -0.109 0.000 1.070 46 L CA -2.370 52.368 54.840 -0.170 0.000 0.805 46 L CB 0.542 42.435 42.059 -0.277 0.000 1.174 46 L HN -0.180 nan 8.230 nan 0.000 0.434 47 P HA 0.040 nan 4.420 nan 0.000 0.264 47 P C 0.239 177.568 177.300 0.049 0.000 1.183 47 P CA 0.011 63.097 63.100 -0.023 0.000 0.763 47 P CB 0.474 32.137 31.700 -0.061 0.000 0.807 48 R N 2.612 123.158 120.500 0.077 0.000 2.139 48 R HA -0.183 4.158 4.340 0.003 0.000 0.243 48 R C 1.642 178.074 176.300 0.220 0.000 1.145 48 R CA 1.204 57.400 56.100 0.160 0.000 0.976 48 R CB -0.339 30.067 30.300 0.176 0.000 0.866 48 R HN 0.469 nan 8.270 nan 0.000 0.449 49 K N 0.655 121.179 120.400 0.207 0.000 2.280 49 K HA -0.089 4.232 4.320 0.003 0.000 0.202 49 K C 1.922 178.690 176.600 0.281 0.000 1.047 49 K CA 0.944 57.376 56.287 0.242 0.000 0.942 49 K CB 0.041 32.698 32.500 0.262 0.000 0.739 49 K HN 0.308 nan 8.250 nan 0.000 0.457 50 L N -0.691 120.705 121.223 0.289 0.000 2.316 50 L HA 0.057 4.399 4.340 0.003 0.000 0.207 50 L C 2.456 179.558 176.870 0.388 0.000 1.070 50 L CA 0.228 55.290 54.840 0.369 0.000 0.820 50 L CB -0.125 42.151 42.059 0.361 0.000 0.992 50 L HN 0.008 nan 8.230 nan 0.000 0.466 51 R N -0.532 120.046 120.500 0.129 0.000 2.152 51 R HA -0.059 4.283 4.340 0.003 0.000 0.232 51 R C -0.038 176.157 176.300 -0.175 0.000 1.117 51 R CA 0.795 56.858 56.100 -0.062 0.000 0.981 51 R CB 0.077 30.112 30.300 -0.443 0.000 0.870 51 R HN 0.358 nan 8.270 nan 0.000 0.451 52 H N -0.305 118.930 119.070 0.276 0.000 2.887 52 H HA 0.253 4.811 4.556 0.002 0.000 0.300 52 H C -0.987 174.484 175.328 0.238 0.000 1.038 52 H CA -0.544 55.643 56.048 0.232 0.000 1.352 52 H CB 1.299 31.149 29.762 0.146 0.000 1.473 52 H HN -0.183 nan 8.280 nan 0.000 0.503 53 V N 2.750 122.888 119.914 0.374 0.000 2.417 53 V HA 0.060 4.182 4.120 0.003 0.000 0.291 53 V C 0.621 176.872 176.094 0.260 0.000 1.024 53 V CA -1.021 61.438 62.300 0.265 0.000 0.861 53 V CB 1.968 33.899 31.823 0.180 0.000 0.985 53 V HN 0.561 nan 8.190 nan 0.000 0.436 54 E N 3.139 123.430 120.200 0.153 0.000 2.694 54 E HA 0.200 4.552 4.350 0.003 0.000 0.250 54 E C 1.263 177.918 176.600 0.092 0.000 0.963 54 E CA 1.378 57.839 56.400 0.100 0.000 0.949 54 E CB 0.350 30.072 29.700 0.035 0.000 0.911 54 E HN 1.124 nan 8.360 nan 0.000 0.500 55 G N 3.045 111.867 108.800 0.038 0.000 2.175 55 G HA2 -0.286 3.676 3.960 0.003 0.000 0.244 55 G HA3 -0.286 3.676 3.960 0.003 0.000 0.244 55 G C -0.282 174.473 174.900 -0.241 0.000 0.982 55 G CA 0.128 45.153 45.100 -0.125 0.000 0.641 55 G HN 0.424 nan 8.290 nan 0.000 0.527 56 Y N 0.072 120.440 120.300 0.114 0.000 2.499 56 Y HA 0.720 5.271 4.550 0.002 0.000 0.347 56 Y C 0.689 176.702 175.900 0.190 0.000 0.987 56 Y CA -1.122 57.101 58.100 0.205 0.000 1.044 56 Y CB 1.319 39.978 38.460 0.333 0.000 1.245 56 Y HN 0.003 nan 8.280 nan 0.000 0.461 57 R N 1.508 122.205 120.500 0.328 0.000 2.312 57 R HA 0.495 4.837 4.340 0.003 0.000 0.311 57 R C -0.723 175.538 176.300 -0.066 0.000 1.004 57 R CA -0.532 55.620 56.100 0.087 0.000 0.902 57 R CB 1.558 31.883 30.300 0.042 0.000 1.073 57 R HN 0.774 nan 8.270 nan 0.000 0.457 58 S N 2.563 118.047 115.700 -0.361 0.000 2.454 58 S HA 0.622 5.094 4.470 0.003 0.000 0.306 58 S C -0.620 173.408 174.600 -0.953 0.000 1.100 58 S CA -0.749 57.079 58.200 -0.620 0.000 1.087 58 S CB 0.720 63.673 63.200 -0.411 0.000 1.019 58 S HN 0.374 nan 8.310 nan 0.000 0.480 59 F N 2.011 121.617 119.950 -0.572 0.000 2.493 59 F HA 0.614 5.142 4.527 0.001 0.000 0.329 59 F C -0.684 174.728 175.800 -0.646 0.000 1.126 59 F CA -1.086 56.678 58.000 -0.393 0.000 0.937 59 F CB 1.323 40.197 39.000 -0.210 0.000 1.146 59 F HN 0.521 nan 8.300 nan 0.000 0.442 60 F N 0.847 120.801 119.950 0.007 0.000 2.482 60 F HA 0.551 5.079 4.527 0.002 0.000 0.331 60 F C 0.048 175.839 175.800 -0.017 0.000 1.115 60 F CA -0.783 57.190 58.000 -0.045 0.000 0.955 60 F CB 2.311 41.259 39.000 -0.086 0.000 1.136 60 F HN 0.250 nan 8.300 nan 0.000 0.452 61 T N 4.459 119.086 114.554 0.122 0.000 3.150 61 T HA 0.293 4.645 4.350 0.003 0.000 0.383 61 T C -2.733 171.992 174.700 0.040 0.000 1.313 61 T CA -1.377 60.757 62.100 0.056 0.000 1.235 61 T CB 0.665 69.532 68.868 -0.001 0.000 1.088 61 T HN 0.182 nan 8.240 nan 0.000 0.556 62 P HA 0.497 nan 4.420 nan 0.000 0.276 62 P C -0.464 176.848 177.300 0.020 0.000 1.252 62 P CA -0.570 62.541 63.100 0.019 0.000 0.802 62 P CB 0.785 32.489 31.700 0.007 0.000 1.035 63 A N 1.428 124.265 122.820 0.029 0.000 2.371 63 A HA 0.102 4.424 4.320 0.003 0.000 0.257 63 A C 1.496 179.113 177.584 0.056 0.000 1.089 63 A CA -0.231 51.849 52.037 0.071 0.000 0.794 63 A CB -0.413 18.686 19.000 0.165 0.000 1.029 63 A HN 0.624 nan 8.150 nan 0.000 0.488 64 E N 0.549 120.778 120.200 0.048 0.000 2.070 64 E HA -0.192 4.159 4.350 0.003 0.000 0.197 64 E C 0.991 177.601 176.600 0.016 0.000 1.004 64 E CA 1.126 57.538 56.400 0.021 0.000 0.805 64 E CB -0.031 29.674 29.700 0.008 0.000 0.744 64 E HN 0.631 nan 8.360 nan 0.000 0.451 65 R N 2.029 122.547 120.500 0.030 0.000 2.449 65 R HA 0.007 4.348 4.340 0.003 0.000 0.296 65 R C -0.388 175.942 176.300 0.050 0.000 1.047 65 R CA 0.082 56.185 56.100 0.006 0.000 1.018 65 R CB 0.448 30.703 30.300 -0.075 0.000 0.962 65 R HN -0.153 nan 8.270 nan 0.000 0.428 66 K N 2.610 123.017 120.400 0.012 0.000 2.412 66 K HA 0.073 4.395 4.320 0.003 0.000 0.281 66 K C 0.548 177.167 176.600 0.032 0.000 1.027 66 K CA 1.171 57.464 56.287 0.010 0.000 0.989 66 K CB 0.654 33.146 32.500 -0.013 0.000 0.935 66 K HN 0.869 nan 8.250 nan 0.000 0.475 67 G N 2.682 111.496 108.800 0.022 0.000 2.168 67 G HA2 -0.313 3.649 3.960 0.003 0.000 0.257 67 G HA3 -0.313 3.649 3.960 0.003 0.000 0.257 67 G C -0.707 174.238 174.900 0.075 0.000 0.997 67 G CA 0.703 45.814 45.100 0.018 0.000 0.708 67 G HN 0.627 nan 8.290 nan 0.000 0.520 68 Y N 0.318 120.586 120.300 -0.053 0.000 2.429 68 Y HA 0.576 5.128 4.550 0.002 0.000 0.342 68 Y C 0.855 176.734 175.900 -0.035 0.000 1.004 68 Y CA 0.398 58.473 58.100 -0.043 0.000 1.075 68 Y CB 1.781 40.217 38.460 -0.040 0.000 1.214 68 Y HN 1.091 nan 8.280 nan 0.000 0.455 69 S N 3.288 118.584 115.700 -0.672 0.000 3.736 69 S HA -0.043 4.429 4.470 0.003 0.000 0.627 69 S C 0.099 174.534 174.600 -0.274 0.000 2.426 69 S CA 2.112 59.998 58.200 -0.523 0.000 4.022 69 S CB -1.884 60.962 63.200 -0.590 0.000 0.237 69 S HN 2.781 nan 8.310 nan 0.000 0.967 70 G N -0.685 108.021 108.800 -0.157 0.000 2.879 70 G HA2 0.390 4.351 3.960 0.003 0.000 0.686 70 G HA3 0.390 4.351 3.960 0.003 0.000 0.686 70 G C -0.308 174.514 174.900 -0.129 0.000 1.115 70 G CA -0.028 45.010 45.100 -0.104 0.000 0.770 70 G HN 2.081 nan 8.290 nan 0.000 0.601 71 V N -0.245 119.626 119.914 -0.073 0.000 3.001 71 V HA 1.077 5.199 4.120 0.003 0.000 0.314 71 V C 0.424 176.479 176.094 -0.064 0.000 1.099 71 V CA -0.260 61.989 62.300 -0.086 0.000 0.989 71 V CB 1.730 33.507 31.823 -0.078 0.000 1.040 71 V HN 2.746 nan 8.190 nan 0.000 0.434 72 A N 3.816 126.568 122.820 -0.113 0.000 2.539 72 A HA 0.933 5.255 4.320 0.003 0.000 0.296 72 A C -0.921 176.531 177.584 -0.220 0.000 1.073 72 A CA -0.686 51.183 52.037 -0.281 0.000 0.700 72 A CB 2.228 20.990 19.000 -0.398 0.000 1.296 72 A HN 1.312 nan 8.150 nan 0.000 0.405 73 M N 1.562 120.981 119.600 -0.301 0.000 2.263 73 M HA 0.591 5.073 4.480 0.003 0.000 0.295 73 M C -2.212 174.005 176.300 -0.139 0.000 1.028 73 M CA -0.383 54.883 55.300 -0.057 0.000 0.921 73 M CB 1.540 34.204 32.600 0.108 0.000 1.601 73 M HN 0.728 nan 8.290 nan 0.000 0.440 74 Y N 1.865 122.247 120.300 0.136 0.000 2.341 74 Y HA 0.564 5.116 4.550 0.004 0.000 0.337 74 Y C 0.215 176.388 175.900 0.455 0.000 1.014 74 Y CA -0.322 57.919 58.100 0.235 0.000 1.111 74 Y CB 2.092 40.605 38.460 0.087 0.000 1.194 74 Y HN 0.533 nan 8.280 nan 0.000 0.462 75 T N 2.992 117.982 114.554 0.727 0.000 2.921 75 T HA 0.253 4.605 4.350 0.003 0.000 0.297 75 T C 0.645 175.652 174.700 0.513 0.000 1.013 75 T CA -0.748 61.742 62.100 0.650 0.000 0.990 75 T CB 0.949 70.184 68.868 0.612 0.000 1.023 75 T HN 0.771 nan 8.240 nan 0.000 0.447 76 K N 2.108 122.663 120.400 0.259 0.000 2.147 76 K HA 0.075 4.397 4.320 0.003 0.000 0.205 76 K C 0.307 176.948 176.600 0.069 0.000 1.049 76 K CA 0.956 57.195 56.287 -0.080 0.000 0.936 76 K CB 0.227 32.605 32.500 -0.204 0.000 0.722 76 K HN 0.370 nan 8.250 nan 0.000 0.446 77 V N 2.602 122.620 119.914 0.173 0.000 2.444 77 V HA 0.209 4.331 4.120 0.003 0.000 0.294 77 V C -2.458 173.858 176.094 0.370 0.000 1.022 77 V CA -2.332 60.093 62.300 0.208 0.000 0.850 77 V CB 1.416 33.337 31.823 0.164 0.000 0.992 77 V HN -0.003 nan 8.190 nan 0.000 0.426 78 P HA 0.116 nan 4.420 nan 0.000 0.266 78 P C -2.466 174.926 177.300 0.153 0.000 1.193 78 P CA -0.450 62.825 63.100 0.292 0.000 0.770 78 P CB -0.049 31.776 31.700 0.207 0.000 0.836 79 P HA 0.141 nan 4.420 nan 0.000 0.278 79 P C 0.191 177.300 177.300 -0.318 0.000 1.258 79 P CA -0.185 62.536 63.100 -0.631 0.000 0.811 79 P CB 0.845 31.896 31.700 -1.082 0.000 1.063 80 S N 0.026 115.550 115.700 -0.293 0.000 2.368 80 S HA -0.043 4.428 4.470 0.003 0.000 0.225 80 S C 1.181 175.675 174.600 -0.176 0.000 1.030 80 S CA 1.358 59.456 58.200 -0.170 0.000 0.999 80 S CB -0.464 62.654 63.200 -0.137 0.000 0.844 80 S HN 0.834 nan 8.310 nan 0.000 0.459 81 S N -0.347 115.198 115.700 -0.257 0.000 2.705 81 S HA 0.719 5.191 4.470 0.003 0.000 0.280 81 S C -1.638 172.759 174.600 -0.340 0.000 1.174 81 S CA -0.880 57.181 58.200 -0.231 0.000 0.823 81 S CB 1.773 64.876 63.200 -0.162 0.000 1.162 81 S HN 0.124 nan 8.310 nan 0.000 0.487 82 L N 1.582 122.632 121.223 -0.288 0.000 2.620 82 L HA 0.529 4.871 4.340 0.003 0.000 0.261 82 L C -0.736 176.005 176.870 -0.216 0.000 0.978 82 L CA -0.108 54.532 54.840 -0.334 0.000 0.897 82 L CB 1.458 43.239 42.059 -0.463 0.000 1.207 82 L HN 1.066 nan 8.230 nan 0.000 0.425 83 R N 2.737 123.113 120.500 -0.206 0.000 2.297 83 R HA 0.346 4.688 4.340 0.003 0.000 0.308 83 R C 0.328 176.527 176.300 -0.168 0.000 1.029 83 R CA -0.062 55.945 56.100 -0.156 0.000 0.929 83 R CB 0.975 31.193 30.300 -0.136 0.000 1.046 83 R HN 0.666 nan 8.270 nan 0.000 0.461 84 E N 1.991 122.112 120.200 -0.132 0.000 2.501 84 E HA 0.201 4.553 4.350 0.003 0.000 0.201 84 E C 0.001 176.500 176.600 -0.168 0.000 1.016 84 E CA -0.206 56.113 56.400 -0.134 0.000 0.920 84 E CB 1.425 31.076 29.700 -0.080 0.000 1.023 84 E HN 0.806 nan 8.360 nan 0.000 0.474 85 G N -0.457 108.231 108.800 -0.186 0.000 2.649 85 G HA2 0.282 4.243 3.960 0.003 0.000 0.290 85 G HA3 0.282 4.243 3.960 0.003 0.000 0.290 85 G C -0.718 174.074 174.900 -0.180 0.000 1.426 85 G CA -0.720 44.232 45.100 -0.247 0.000 0.794 85 G HN -0.026 nan 8.290 nan 0.000 0.483 86 F N 0.626 120.568 119.950 -0.012 0.000 2.765 86 F HA 0.344 4.872 4.527 0.002 0.000 0.302 86 F C 2.081 177.883 175.800 0.004 0.000 1.111 86 F CA 0.203 58.192 58.000 -0.019 0.000 1.359 86 F CB 0.383 39.349 39.000 -0.056 0.000 1.097 86 F HN 1.007 nan 8.300 nan 0.000 0.577 87 G N 0.759 109.650 108.800 0.152 0.000 2.132 87 G HA2 -0.158 3.804 3.960 0.003 0.000 0.228 87 G HA3 -0.158 3.804 3.960 0.003 0.000 0.228 87 G C -0.257 174.707 174.900 0.107 0.000 1.000 87 G CA 0.203 45.363 45.100 0.099 0.000 0.693 87 G HN 0.459 nan 8.290 nan 0.000 0.515 88 V N -0.185 119.822 119.914 0.155 0.000 2.443 88 V HA 0.662 4.783 4.120 0.003 0.000 0.293 88 V C 1.322 177.455 176.094 0.064 0.000 1.021 88 V CA 0.209 62.578 62.300 0.116 0.000 0.848 88 V CB 1.607 33.540 31.823 0.183 0.000 0.998 88 V HN 0.271 nan 8.190 nan 0.000 0.424 89 E N 5.317 125.520 120.200 0.004 0.000 2.065 89 E HA -0.278 4.073 4.350 0.003 0.000 0.201 89 E C 1.876 178.471 176.600 -0.008 0.000 1.016 89 E CA 2.541 58.940 56.400 -0.003 0.000 0.818 89 E CB 0.172 29.861 29.700 -0.018 0.000 0.749 89 E HN 0.950 nan 8.360 nan 0.000 0.453 90 R N -0.655 119.787 120.500 -0.097 0.000 2.105 90 R HA -0.115 4.227 4.340 0.003 0.000 0.239 90 R C 2.391 178.748 176.300 0.094 0.000 1.135 90 R CA 1.912 57.961 56.100 -0.085 0.000 0.967 90 R CB -0.886 29.267 30.300 -0.244 0.000 0.861 90 R HN 0.192 nan 8.270 nan 0.000 0.442 91 F N 0.690 120.769 119.950 0.215 0.000 2.664 91 F HA 0.074 4.603 4.527 0.002 0.000 0.296 91 F C 1.150 177.051 175.800 0.167 0.000 1.125 91 F CA 0.060 58.219 58.000 0.266 0.000 1.444 91 F CB 0.197 39.273 39.000 0.127 0.000 1.114 91 F HN -0.033 nan 8.300 nan 0.000 0.576 92 D N -0.854 119.674 120.400 0.213 0.000 2.327 92 D HA -0.055 4.587 4.640 0.003 0.000 0.205 92 D C 2.228 178.566 176.300 0.063 0.000 0.989 92 D CA 1.265 55.309 54.000 0.074 0.000 0.873 92 D CB -0.248 40.570 40.800 0.031 0.000 0.955 92 D HN 0.198 nan 8.370 nan 0.000 0.515 93 T N -2.324 112.285 114.554 0.092 0.000 3.057 93 T HA 0.118 4.470 4.350 0.003 0.000 0.254 93 T C 0.819 175.569 174.700 0.083 0.000 1.094 93 T CA -0.108 62.029 62.100 0.063 0.000 1.088 93 T CB 0.236 69.129 68.868 0.041 0.000 0.934 93 T HN -0.042 nan 8.240 nan 0.000 0.497 94 E N 1.111 121.391 120.200 0.133 0.000 2.373 94 E HA 0.438 4.790 4.350 0.003 0.000 0.263 94 E C 0.338 176.986 176.600 0.080 0.000 1.073 94 E CA -0.506 55.983 56.400 0.148 0.000 0.894 94 E CB 0.710 30.530 29.700 0.200 0.000 1.008 94 E HN 0.393 nan 8.360 nan 0.000 0.420 95 G N 1.831 110.655 108.800 0.041 0.000 3.458 95 G HA2 0.004 3.966 3.960 0.003 0.000 0.256 95 G HA3 0.004 3.966 3.960 0.003 0.000 0.256 95 G C 0.526 175.412 174.900 -0.024 0.000 0.938 95 G CA -0.139 44.961 45.100 0.000 0.000 1.890 95 G HN 0.395 nan 8.290 nan 0.000 0.639 96 R N -0.259 120.223 120.500 -0.031 0.000 2.307 96 R HA 0.295 4.636 4.340 0.003 0.000 0.200 96 R C 0.092 176.324 176.300 -0.114 0.000 0.893 96 R CA 0.202 56.260 56.100 -0.071 0.000 1.042 96 R CB 0.742 30.965 30.300 -0.128 0.000 1.059 96 R HN 0.358 nan 8.270 nan 0.000 0.530 97 I N 1.216 121.701 120.570 -0.142 0.000 2.439 97 I HA 0.247 4.418 4.170 0.003 0.000 0.285 97 I C -0.872 175.137 176.117 -0.180 0.000 1.021 97 I CA -0.467 60.697 61.300 -0.227 0.000 1.091 97 I CB 2.047 39.764 38.000 -0.470 0.000 1.242 97 I HN -0.146 nan 8.210 nan 0.000 0.439 98 Q N 6.753 126.466 119.800 -0.145 0.000 2.309 98 Q HA 0.601 4.943 4.340 0.003 0.000 0.270 98 Q C -1.126 174.763 176.000 -0.186 0.000 1.023 98 Q CA -0.518 55.197 55.803 -0.148 0.000 0.758 98 Q CB 2.980 31.659 28.738 -0.098 0.000 1.247 98 Q HN 0.588 nan 8.270 nan 0.000 0.455 99 I N 2.155 122.559 120.570 -0.277 0.000 2.390 99 I HA 0.503 4.675 4.170 0.003 0.000 0.283 99 I C -0.387 175.535 176.117 -0.325 0.000 1.016 99 I CA -0.561 60.495 61.300 -0.407 0.000 1.151 99 I CB 1.501 39.147 38.000 -0.590 0.000 1.293 99 I HN 0.484 nan 8.210 nan 0.000 0.458 100 A N 4.576 127.237 122.820 -0.264 0.000 2.258 100 A HA 0.388 4.709 4.320 0.003 0.000 0.316 100 A C -0.568 176.731 177.584 -0.475 0.000 1.279 100 A CA -0.538 51.250 52.037 -0.415 0.000 0.876 100 A CB 0.646 19.398 19.000 -0.413 0.000 1.170 100 A HN 0.620 nan 8.150 nan 0.000 0.520 101 D N 2.513 122.594 120.400 -0.531 0.000 2.352 101 D HA 0.253 4.895 4.640 0.003 0.000 0.245 101 D C -0.561 175.350 176.300 -0.649 0.000 1.224 101 D CA 0.150 53.894 54.000 -0.427 0.000 0.879 101 D CB 0.037 40.674 40.800 -0.272 0.000 1.057 101 D HN 0.404 nan 8.370 nan 0.000 0.491 102 F N 2.795 122.534 119.950 -0.351 0.000 2.750 102 F HA 0.112 4.643 4.527 0.006 0.000 0.297 102 F C 1.504 177.083 175.800 -0.369 0.000 1.138 102 F CA -0.574 57.159 58.000 -0.445 0.000 1.346 102 F CB 0.259 38.776 39.000 -0.805 0.000 0.965 102 F HN 0.278 nan 8.300 nan 0.000 0.514 103 D N -0.156 120.168 120.400 -0.127 0.000 4.435 103 D HA -0.338 4.304 4.640 0.003 0.000 0.221 103 D C 1.131 177.436 176.300 0.008 0.000 1.021 103 D CA 2.326 56.300 54.000 -0.043 0.000 2.165 103 D CB -0.939 39.859 40.800 -0.003 0.000 1.159 103 D HN 0.251 nan 8.370 nan 0.000 0.408 104 D N 1.358 121.784 120.400 0.043 0.000 2.154 104 D HA -0.067 4.575 4.640 0.003 0.000 0.190 104 D C 1.154 177.624 176.300 0.283 0.000 1.003 104 D CA 2.062 56.199 54.000 0.229 0.000 0.849 104 D CB -0.247 40.806 40.800 0.422 0.000 0.942 104 D HN 0.527 nan 8.370 nan 0.000 0.446 105 F N -1.932 118.094 119.950 0.128 0.000 2.599 105 F HA 0.509 5.039 4.527 0.005 0.000 0.311 105 F C -0.934 174.952 175.800 0.142 0.000 1.076 105 F CA -1.576 56.444 58.000 0.033 0.000 0.937 105 F CB 0.944 39.852 39.000 -0.154 0.000 1.282 105 F HN -0.337 nan 8.300 nan 0.000 0.460 106 L N 3.014 124.408 121.223 0.284 0.000 2.371 106 L HA 0.428 4.769 4.340 0.003 0.000 0.272 106 L C -0.713 176.476 176.870 0.533 0.000 1.124 106 L CA -0.835 54.163 54.840 0.263 0.000 0.816 106 L CB 1.441 43.647 42.059 0.246 0.000 1.129 106 L HN 0.675 nan 8.230 nan 0.000 0.448 107 L N 3.756 125.259 121.223 0.466 0.000 2.319 107 L HA 0.391 4.733 4.340 0.003 0.000 0.281 107 L C -1.141 175.952 176.870 0.372 0.000 1.005 107 L CA -0.059 55.130 54.840 0.582 0.000 0.828 107 L CB 0.894 43.400 42.059 0.745 0.000 1.227 107 L HN 0.212 nan 8.230 nan 0.000 0.415 108 Y N 4.145 124.635 120.300 0.317 0.000 2.383 108 Y HA 0.377 4.929 4.550 0.004 0.000 0.344 108 Y C 0.496 176.515 175.900 0.198 0.000 0.986 108 Y CA -0.188 58.063 58.100 0.252 0.000 1.175 108 Y CB 0.686 39.353 38.460 0.345 0.000 1.152 108 Y HN 0.583 nan 8.280 nan 0.000 0.511 109 N N 5.269 124.089 118.700 0.200 0.000 2.485 109 N HA 0.305 5.047 4.740 0.003 0.000 0.243 109 N C -1.597 173.912 175.510 -0.001 0.000 0.987 109 N CA -0.148 52.965 53.050 0.106 0.000 0.940 109 N CB 0.339 38.871 38.487 0.075 0.000 1.122 109 N HN 0.435 nan 8.380 nan 0.000 0.509 110 I N 3.361 123.887 120.570 -0.073 0.000 2.498 110 I HA 0.222 4.394 4.170 0.003 0.000 0.290 110 I C -0.845 175.107 176.117 -0.275 0.000 1.032 110 I CA -0.837 60.274 61.300 -0.313 0.000 1.073 110 I CB 1.189 38.709 38.000 -0.800 0.000 1.251 110 I HN 0.403 nan 8.210 nan 0.000 0.426 111 Y N 6.685 126.727 120.300 -0.430 0.000 2.593 111 Y HA 0.501 5.052 4.550 0.002 0.000 0.331 111 Y C -0.904 174.681 175.900 -0.526 0.000 0.986 111 Y CA -1.488 56.386 58.100 -0.378 0.000 1.262 111 Y CB 0.390 38.658 38.460 -0.319 0.000 1.098 111 Y HN 0.312 nan 8.280 nan 0.000 0.506 112 F N 7.399 126.964 119.950 -0.641 0.000 2.471 112 F HA 0.327 4.856 4.527 0.004 0.000 0.353 112 F C -1.703 173.480 175.800 -1.027 0.000 1.113 112 F CA -1.867 55.634 58.000 -0.832 0.000 1.262 112 F CB 0.332 39.008 39.000 -0.539 0.000 1.146 112 F HN 0.465 nan 8.300 nan 0.000 0.578 113 P HA -0.064 nan 4.420 nan 0.000 0.268 113 P C -0.525 176.509 177.300 -0.444 0.000 1.204 113 P CA -0.164 62.555 63.100 -0.635 0.000 0.768 113 P CB 0.431 31.909 31.700 -0.369 0.000 0.842 114 N N 1.929 120.416 118.700 -0.355 0.000 2.518 114 N HA 0.086 4.827 4.740 0.003 0.000 0.266 114 N C 0.931 176.340 175.510 -0.169 0.000 1.196 114 N CA 0.241 53.152 53.050 -0.232 0.000 0.947 114 N CB 0.569 38.954 38.487 -0.169 0.000 1.098 114 N HN 0.493 nan 8.380 nan 0.000 0.450 115 G N 2.466 111.178 108.800 -0.147 0.000 3.324 115 G HA2 0.046 4.008 3.960 0.003 0.000 0.251 115 G HA3 0.046 4.008 3.960 0.003 0.000 0.251 115 G C 1.148 176.009 174.900 -0.064 0.000 1.072 115 G CA -0.155 44.885 45.100 -0.099 0.000 0.787 115 G HN 0.570 nan 8.290 nan 0.000 0.537 116 K N 0.392 120.748 120.400 -0.073 0.000 2.155 116 K HA 0.015 4.337 4.320 0.003 0.000 0.203 116 K C 2.435 179.018 176.600 -0.028 0.000 1.052 116 K CA 1.306 57.563 56.287 -0.049 0.000 0.948 116 K CB -0.126 32.331 32.500 -0.070 0.000 0.728 116 K HN 0.537 nan 8.250 nan 0.000 0.448 117 M N -1.119 118.461 119.600 -0.032 0.000 2.447 117 M HA 0.064 4.545 4.480 0.003 0.000 0.264 117 M C 0.455 176.743 176.300 -0.021 0.000 1.095 117 M CA 0.452 55.738 55.300 -0.023 0.000 1.125 117 M CB 0.517 33.101 32.600 -0.026 0.000 1.389 117 M HN -0.085 nan 8.290 nan 0.000 0.459 118 S N -0.950 114.736 115.700 -0.023 0.000 2.547 118 S HA 0.300 4.772 4.470 0.003 0.000 0.270 118 S C 0.054 174.648 174.600 -0.009 0.000 1.150 118 S CA -0.791 57.399 58.200 -0.018 0.000 0.850 118 S CB 1.430 64.613 63.200 -0.028 0.000 1.118 118 S HN 0.367 nan 8.310 nan 0.000 0.461 119 E N 1.077 121.275 120.200 -0.002 0.000 2.070 119 E HA -0.235 4.117 4.350 0.003 0.000 0.197 119 E C 1.596 178.203 176.600 0.011 0.000 1.004 119 E CA 1.814 58.218 56.400 0.006 0.000 0.805 119 E CB -0.108 29.597 29.700 0.008 0.000 0.744 119 E HN 0.814 nan 8.360 nan 0.000 0.451 120 E N -0.089 120.114 120.200 0.006 0.000 2.150 120 E HA -0.189 4.163 4.350 0.003 0.000 0.193 120 E C 2.048 178.671 176.600 0.038 0.000 0.985 120 E CA 0.576 56.986 56.400 0.017 0.000 0.814 120 E CB 0.246 29.943 29.700 -0.005 0.000 0.752 120 E HN 0.011 nan 8.360 nan 0.000 0.466 121 R N 0.304 120.809 120.500 0.009 0.000 2.075 121 R HA -0.072 4.269 4.340 0.003 0.000 0.226 121 R C 2.406 178.730 176.300 0.039 0.000 1.114 121 R CA 0.424 56.534 56.100 0.017 0.000 0.972 121 R CB -1.019 29.257 30.300 -0.041 0.000 0.869 121 R HN 0.242 nan 8.270 nan 0.000 0.437 122 L N 1.947 123.171 121.223 0.002 0.000 2.042 122 L HA -0.176 4.165 4.340 0.003 0.000 0.210 122 L C 2.302 179.166 176.870 -0.010 0.000 1.076 122 L CA 1.949 56.776 54.840 -0.022 0.000 0.749 122 L CB -0.488 41.564 42.059 -0.011 0.000 0.893 122 L HN 0.081 nan 8.230 nan 0.000 0.432 123 K N -1.837 118.584 120.400 0.035 0.000 2.026 123 K HA -0.283 4.038 4.320 0.003 0.000 0.208 123 K C 2.312 178.971 176.600 0.098 0.000 1.048 123 K CA 1.817 58.137 56.287 0.056 0.000 0.929 123 K CB -0.586 31.955 32.500 0.068 0.000 0.713 123 K HN 0.403 nan 8.250 nan 0.000 0.439 124 Y N 1.898 122.211 120.300 0.022 0.000 2.193 124 Y HA -0.287 4.265 4.550 0.002 0.000 0.285 124 Y C 2.254 178.187 175.900 0.054 0.000 1.166 124 Y CA 2.222 60.386 58.100 0.107 0.000 1.181 124 Y CB -0.076 38.422 38.460 0.064 0.000 0.976 124 Y HN 0.066 nan 8.280 nan 0.000 0.520 125 K N 0.054 120.417 120.400 -0.061 0.000 2.026 125 K HA -0.182 4.140 4.320 0.003 0.000 0.208 125 K C 1.942 178.209 176.600 -0.556 0.000 1.048 125 K CA 1.971 58.033 56.287 -0.375 0.000 0.929 125 K CB -0.379 31.878 32.500 -0.404 0.000 0.713 125 K HN 0.433 nan 8.250 nan 0.000 0.439 126 L N 0.726 121.745 121.223 -0.341 0.000 2.141 126 L HA -0.117 4.225 4.340 0.003 0.000 0.209 126 L C 2.168 178.937 176.870 -0.168 0.000 1.094 126 L CA 1.157 55.849 54.840 -0.247 0.000 0.763 126 L CB -0.270 41.747 42.059 -0.069 0.000 0.908 126 L HN 0.242 nan 8.230 nan 0.000 0.437 127 E N -0.492 119.647 120.200 -0.103 0.000 2.216 127 E HA -0.174 4.177 4.350 0.003 0.000 0.192 127 E C 1.982 178.350 176.600 -0.386 0.000 0.988 127 E CA 0.774 57.163 56.400 -0.018 0.000 0.834 127 E CB -0.046 29.810 29.700 0.259 0.000 0.772 127 E HN 0.359 nan 8.360 nan 0.000 0.479 128 F N 1.035 120.468 119.950 -0.862 0.000 2.075 128 F HA -0.239 4.290 4.527 0.003 0.000 0.297 128 F C 2.028 177.478 175.800 -0.583 0.000 1.113 128 F CA 1.550 58.811 58.000 -1.231 0.000 1.218 128 F CB -0.393 38.062 39.000 -0.908 0.000 0.984 128 F HN 0.015 nan 8.300 nan 0.000 0.472 129 Y N 0.446 120.492 120.300 -0.423 0.000 2.096 129 Y HA -0.412 4.139 4.550 0.002 0.000 0.278 129 Y C 2.462 178.121 175.900 -0.401 0.000 1.192 129 Y CA 1.019 58.641 58.100 -0.797 0.000 1.143 129 Y CB -0.418 37.095 38.460 -1.579 0.000 0.963 129 Y HN 0.143 nan 8.280 nan 0.000 0.505 130 D N -0.224 120.094 120.400 -0.137 0.000 2.078 130 D HA -0.172 4.470 4.640 0.003 0.000 0.193 130 D C 2.249 178.446 176.300 -0.171 0.000 0.990 130 D CA 1.323 55.314 54.000 -0.015 0.000 0.827 130 D CB -0.703 40.100 40.800 0.004 0.000 0.975 130 D HN 0.342 nan 8.370 nan 0.000 0.451 131 A N 0.809 123.408 122.820 -0.368 0.000 1.917 131 A HA -0.231 4.091 4.320 0.003 0.000 0.219 131 A C 2.163 179.214 177.584 -0.888 0.000 1.182 131 A CA 1.618 53.334 52.037 -0.536 0.000 0.633 131 A CB -1.177 17.462 19.000 -0.603 0.000 0.819 131 A HN 0.287 nan 8.150 nan 0.000 0.448 132 F N 0.369 119.663 119.950 -1.093 0.000 2.065 132 F HA -0.211 4.318 4.527 0.003 0.000 0.298 132 F C 1.964 177.459 175.800 -0.508 0.000 1.112 132 F CA 1.938 59.349 58.000 -0.983 0.000 1.212 132 F CB -0.513 38.259 39.000 -0.379 0.000 0.975 132 F HN 0.191 nan 8.300 nan 0.000 0.476 133 L N 0.332 121.260 121.223 -0.491 0.000 1.990 133 L HA -0.280 4.061 4.340 0.003 0.000 0.213 133 L C 2.514 179.147 176.870 -0.395 0.000 1.072 133 L CA 2.265 56.837 54.840 -0.446 0.000 0.755 133 L CB -0.710 41.331 42.059 -0.031 0.000 0.889 133 L HN 0.313 nan 8.230 nan 0.000 0.432 134 E N -0.505 119.519 120.200 -0.292 0.000 2.049 134 E HA -0.316 4.036 4.350 0.003 0.000 0.198 134 E C 1.850 178.307 176.600 -0.238 0.000 1.007 134 E CA 1.766 58.039 56.400 -0.211 0.000 0.809 134 E CB -0.224 29.373 29.700 -0.172 0.000 0.749 134 E HN 0.544 nan 8.360 nan 0.000 0.450 135 D N 0.380 120.561 120.400 -0.364 0.000 2.092 135 D HA -0.157 4.485 4.640 0.003 0.000 0.193 135 D C 2.103 178.302 176.300 -0.169 0.000 0.994 135 D CA 1.118 54.971 54.000 -0.245 0.000 0.828 135 D CB -0.017 40.588 40.800 -0.325 0.000 0.963 135 D HN 0.038 nan 8.370 nan 0.000 0.450 136 V N 1.137 120.793 119.914 -0.430 0.000 2.515 136 V HA -0.186 3.936 4.120 0.003 0.000 0.250 136 V C 1.933 177.964 176.094 -0.105 0.000 1.058 136 V CA 1.600 63.661 62.300 -0.398 0.000 1.064 136 V CB -0.410 30.825 31.823 -0.981 0.000 0.675 136 V HN 0.171 nan 8.190 nan 0.000 0.461 137 N N 0.470 119.108 118.700 -0.102 0.000 2.106 137 N HA -0.159 4.583 4.740 0.003 0.000 0.188 137 N C 1.916 177.436 175.510 0.016 0.000 1.029 137 N CA 1.810 54.876 53.050 0.027 0.000 0.848 137 N CB -0.591 37.897 38.487 0.002 0.000 1.007 137 N HN 0.547 nan 8.380 nan 0.000 0.423 138 R N 1.354 121.846 120.500 -0.014 0.000 2.112 138 R HA -0.155 4.187 4.340 0.003 0.000 0.242 138 R C 1.508 177.830 176.300 0.036 0.000 1.137 138 R CA 1.558 57.661 56.100 0.007 0.000 0.944 138 R CB -0.069 30.230 30.300 -0.001 0.000 0.857 138 R HN 0.179 nan 8.270 nan 0.000 0.435 139 E N 0.111 120.349 120.200 0.063 0.000 2.077 139 E HA -0.208 4.144 4.350 0.003 0.000 0.193 139 E C 2.075 178.734 176.600 0.098 0.000 0.989 139 E CA 0.753 57.212 56.400 0.099 0.000 0.800 139 E CB -0.321 29.483 29.700 0.174 0.000 0.746 139 E HN 0.319 nan 8.360 nan 0.000 0.452 140 R N 1.237 121.800 120.500 0.104 0.000 2.075 140 R HA -0.121 4.220 4.340 0.003 0.000 0.232 140 R C 1.332 177.660 176.300 0.047 0.000 1.126 140 R CA 1.235 57.391 56.100 0.093 0.000 0.963 140 R CB -0.209 30.160 30.300 0.116 0.000 0.858 140 R HN 0.056 nan 8.270 nan 0.000 0.435 141 D N 0.079 120.500 120.400 0.034 0.000 2.178 141 D HA -0.120 4.522 4.640 0.003 0.000 0.201 141 D C 1.726 178.040 176.300 0.023 0.000 0.980 141 D CA 1.706 55.716 54.000 0.017 0.000 0.842 141 D CB -0.145 40.661 40.800 0.010 0.000 0.948 141 D HN 0.342 nan 8.370 nan 0.000 0.472 142 S N -1.213 114.508 115.700 0.034 0.000 2.522 142 S HA 0.186 4.658 4.470 0.003 0.000 0.227 142 S C 1.719 176.343 174.600 0.040 0.000 0.986 142 S CA 0.973 59.194 58.200 0.034 0.000 0.929 142 S CB 0.417 63.640 63.200 0.037 0.000 0.769 142 S HN 0.332 nan 8.310 nan 0.000 0.529 143 G N 0.704 109.533 108.800 0.048 0.000 2.255 143 G HA2 -0.149 3.813 3.960 0.003 0.000 0.196 143 G HA3 -0.149 3.813 3.960 0.003 0.000 0.196 143 G C 0.005 174.950 174.900 0.076 0.000 0.998 143 G CA -0.569 44.564 45.100 0.055 0.000 0.656 143 G HN 0.417 nan 8.290 nan 0.000 0.490 144 R N 1.228 121.778 120.500 0.084 0.000 2.543 144 R HA 0.343 4.685 4.340 0.003 0.000 0.277 144 R C -0.061 176.309 176.300 0.116 0.000 1.074 144 R CA -0.413 55.749 56.100 0.104 0.000 1.076 144 R CB 0.059 30.425 30.300 0.111 0.000 0.993 144 R HN 0.282 nan 8.270 nan 0.000 0.459 145 N N 1.041 119.809 118.700 0.113 0.000 2.524 145 N HA 0.283 5.024 4.740 0.003 0.000 0.283 145 N C -0.442 175.076 175.510 0.014 0.000 1.142 145 N CA -0.383 52.688 53.050 0.036 0.000 0.984 145 N CB 1.638 40.116 38.487 -0.016 0.000 1.155 145 N HN 0.372 nan 8.380 nan 0.000 0.467 146 V N -0.585 119.322 119.914 -0.012 0.000 2.686 146 V HA 0.623 4.745 4.120 0.003 0.000 0.306 146 V C -0.501 175.687 176.094 0.156 0.000 1.065 146 V CA -0.887 61.520 62.300 0.179 0.000 0.894 146 V CB 1.300 33.294 31.823 0.286 0.000 1.004 146 V HN 0.444 nan 8.190 nan 0.000 0.424 147 I N 5.359 126.091 120.570 0.271 0.000 2.377 147 I HA 0.567 4.739 4.170 0.003 0.000 0.293 147 I C -0.905 175.531 176.117 0.533 0.000 0.987 147 I CA -0.568 60.937 61.300 0.341 0.000 1.185 147 I CB 1.921 40.053 38.000 0.220 0.000 1.341 147 I HN 0.548 nan 8.210 nan 0.000 0.455 148 I N 6.674 127.592 120.570 0.580 0.000 2.382 148 I HA 0.339 4.511 4.170 0.003 0.000 0.285 148 I C -0.050 176.428 176.117 0.601 0.000 1.007 148 I CA -0.270 61.399 61.300 0.616 0.000 1.142 148 I CB 1.330 39.721 38.000 0.653 0.000 1.289 148 I HN 0.644 nan 8.210 nan 0.000 0.453 149 C N 3.405 122.942 119.300 0.395 0.000 2.779 149 C HA 1.078 5.540 4.460 0.003 0.000 0.314 149 C C 0.319 175.384 174.990 0.126 0.000 1.231 149 C CA -0.081 58.983 59.018 0.076 0.000 1.652 149 C CB 1.034 28.432 27.740 -0.570 0.000 2.198 149 C HN 1.218 nan 8.230 nan 0.000 0.483 150 G N 1.066 109.932 108.800 0.111 0.000 2.340 150 G HA2 0.312 4.274 3.960 0.003 0.000 0.282 150 G HA3 0.312 4.274 3.960 0.003 0.000 0.282 150 G C -2.078 172.989 174.900 0.279 0.000 1.312 150 G CA -0.060 45.111 45.100 0.118 0.000 0.942 150 G HN 0.974 nan 8.290 nan 0.000 0.495 151 D N -0.032 120.503 120.400 0.224 0.000 2.428 151 D HA 0.529 5.171 4.640 0.003 0.000 0.221 151 D C 0.613 177.122 176.300 0.348 0.000 1.123 151 D CA -0.685 53.492 54.000 0.296 0.000 0.869 151 D CB 0.469 41.391 40.800 0.202 0.000 1.032 151 D HN 0.147 nan 8.370 nan 0.000 0.506 152 F N 2.358 122.519 119.950 0.351 0.000 2.558 152 F HA 0.036 4.565 4.527 0.003 0.000 0.298 152 F C 1.683 177.535 175.800 0.088 0.000 1.119 152 F CA 0.061 58.117 58.000 0.093 0.000 1.451 152 F CB -0.092 38.911 39.000 0.005 0.000 1.091 152 F HN 0.409 nan 8.300 nan 0.000 0.563 153 N N 0.409 119.273 118.700 0.273 0.000 2.741 153 N HA -0.177 4.564 4.740 0.003 0.000 0.251 153 N C -0.845 174.755 175.510 0.149 0.000 1.112 153 N CA 1.359 54.458 53.050 0.081 0.000 0.750 153 N CB -1.414 37.022 38.487 -0.085 0.000 1.119 153 N HN 0.204 nan 8.380 nan 0.000 0.561 154 T N -0.674 114.089 114.554 0.348 0.000 3.172 154 T HA 0.624 4.976 4.350 0.003 0.000 0.320 154 T C -0.274 174.769 174.700 0.572 0.000 1.085 154 T CA -0.159 62.197 62.100 0.426 0.000 1.052 154 T CB 2.022 71.125 68.868 0.393 0.000 1.107 154 T HN 0.318 nan 8.240 nan 0.000 0.458 155 A N 1.520 124.717 122.820 0.628 0.000 2.354 155 A HA 0.470 4.791 4.320 0.003 0.000 0.269 155 A C 0.851 178.826 177.584 0.652 0.000 1.109 155 A CA -0.321 52.084 52.037 0.612 0.000 0.800 155 A CB 0.165 19.423 19.000 0.430 0.000 1.045 155 A HN 1.130 nan 8.150 nan 0.000 0.489 156 H N 1.689 121.041 119.070 0.470 0.000 2.320 156 H HA 0.123 4.681 4.556 0.003 0.000 0.309 156 H C 0.399 175.926 175.328 0.331 0.000 1.057 156 H CA 0.513 56.764 56.048 0.338 0.000 1.374 156 H CB 0.155 30.087 29.762 0.283 0.000 1.421 156 H HN 0.597 nan 8.280 nan 0.000 0.532 157 R N 0.540 121.173 120.500 0.220 0.000 2.856 157 R HA 0.134 4.475 4.340 0.003 0.000 0.258 157 R C 1.204 177.670 176.300 0.276 0.000 1.066 157 R CA -0.542 55.624 56.100 0.110 0.000 1.045 157 R CB 0.766 31.046 30.300 -0.033 0.000 1.178 157 R HN 0.419 nan 8.270 nan 0.000 0.499 158 E N 0.692 121.029 120.200 0.229 0.000 2.160 158 E HA -0.174 4.178 4.350 0.003 0.000 0.195 158 E C 1.577 178.180 176.600 0.004 0.000 0.991 158 E CA 1.076 57.563 56.400 0.144 0.000 0.810 158 E CB 0.039 29.817 29.700 0.130 0.000 0.742 158 E HN 0.451 nan 8.360 nan 0.000 0.466 159 I N 1.313 121.914 120.570 0.052 0.000 3.111 159 I HA -0.157 4.015 4.170 0.003 0.000 0.272 159 I C 0.831 177.008 176.117 0.099 0.000 1.268 159 I CA 0.753 62.087 61.300 0.057 0.000 1.467 159 I CB 0.114 38.148 38.000 0.058 0.000 1.087 159 I HN -0.104 nan 8.210 nan 0.000 0.467 160 D N 1.323 121.786 120.400 0.104 0.000 2.323 160 D HA 0.088 4.730 4.640 0.003 0.000 0.209 160 D C 0.621 177.011 176.300 0.151 0.000 0.973 160 D CA 0.652 54.753 54.000 0.167 0.000 0.874 160 D CB 0.226 41.171 40.800 0.242 0.000 0.930 160 D HN 0.400 nan 8.370 nan 0.000 0.521 161 L N -4.066 117.079 121.223 -0.130 0.000 2.371 161 L HA 0.766 5.108 4.340 0.003 0.000 0.262 161 L C 0.880 177.490 176.870 -0.433 0.000 1.006 161 L CA -1.029 53.495 54.840 -0.528 0.000 0.818 161 L CB 1.936 43.258 42.059 -1.227 0.000 1.354 161 L HN -0.319 nan 8.230 nan 0.000 0.415 162 A N 1.583 124.002 122.820 -0.668 0.000 1.877 162 A HA 0.050 4.372 4.320 0.003 0.000 0.216 162 A C 1.335 178.751 177.584 -0.281 0.000 1.186 162 A CA 1.076 52.930 52.037 -0.304 0.000 0.620 162 A CB -0.347 18.467 19.000 -0.309 0.000 0.822 162 A HN 0.769 nan 8.150 nan 0.000 0.443 163 R N -0.214 120.036 120.500 -0.417 0.000 2.664 163 R HA 0.213 4.555 4.340 0.003 0.000 0.281 163 R C -2.154 173.901 176.300 -0.408 0.000 1.383 163 R CA -1.591 54.328 56.100 -0.302 0.000 1.563 163 R CB 0.939 31.132 30.300 -0.179 0.000 1.131 163 R HN 0.375 nan 8.270 nan 0.000 0.599 164 P HA -0.115 nan 4.420 nan 0.000 0.220 164 P C 0.437 177.685 177.300 -0.086 0.000 1.152 164 P CA 1.074 63.877 63.100 -0.494 0.000 0.812 164 P CB 0.451 31.937 31.700 -0.357 0.000 0.792 165 K N 0.198 120.580 120.400 -0.030 0.000 2.044 165 K HA -0.077 4.245 4.320 0.003 0.000 0.204 165 K C 2.033 178.668 176.600 0.059 0.000 1.049 165 K CA 1.116 57.433 56.287 0.051 0.000 0.945 165 K CB -0.260 32.258 32.500 0.030 0.000 0.724 165 K HN 0.133 nan 8.250 nan 0.000 0.440 166 E N 1.038 121.252 120.200 0.024 0.000 2.265 166 E HA -0.164 4.188 4.350 0.003 0.000 0.196 166 E C 0.704 177.358 176.600 0.089 0.000 0.996 166 E CA 1.107 57.536 56.400 0.048 0.000 0.832 166 E CB -0.410 29.312 29.700 0.037 0.000 0.756 166 E HN 0.264 nan 8.360 nan 0.000 0.491 167 N N 0.302 119.054 118.700 0.088 0.000 2.230 167 N HA 0.109 4.850 4.740 0.003 0.000 0.202 167 N C 0.876 176.573 175.510 0.311 0.000 1.119 167 N CA 0.140 53.301 53.050 0.185 0.000 0.851 167 N CB 0.566 39.118 38.487 0.109 0.000 0.990 167 N HN -0.029 nan 8.380 nan 0.000 0.497 168 S N 0.684 116.557 115.700 0.288 0.000 2.442 168 S HA -0.091 4.381 4.470 0.003 0.000 0.236 168 S C 1.506 176.198 174.600 0.155 0.000 1.007 168 S CA 0.921 59.279 58.200 0.262 0.000 0.965 168 S CB -0.069 63.235 63.200 0.173 0.000 0.773 168 S HN 0.368 nan 8.310 nan 0.000 0.504 169 N N 0.747 119.536 118.700 0.148 0.000 2.205 169 N HA 0.099 4.840 4.740 0.003 0.000 0.201 169 N C -0.590 174.999 175.510 0.132 0.000 1.128 169 N CA 0.008 53.126 53.050 0.113 0.000 0.867 169 N CB 0.419 38.957 38.487 0.085 0.000 0.996 169 N HN 0.031 nan 8.380 nan 0.000 0.503 170 V N 0.898 120.928 119.914 0.194 0.000 2.465 170 V HA 0.235 4.357 4.120 0.003 0.000 0.279 170 V C 0.596 176.824 176.094 0.224 0.000 1.045 170 V CA -0.877 61.549 62.300 0.209 0.000 0.938 170 V CB 1.174 33.170 31.823 0.289 0.000 0.986 170 V HN 0.132 nan 8.190 nan 0.000 0.467 171 S N 3.663 119.443 115.700 0.133 0.000 2.544 171 S HA 0.390 4.862 4.470 0.003 0.000 0.290 171 S C 1.230 175.900 174.600 0.117 0.000 1.276 171 S CA 0.937 59.196 58.200 0.099 0.000 1.075 171 S CB -0.124 63.089 63.200 0.022 0.000 0.849 171 S HN 1.667 nan 8.310 nan 0.000 0.494 172 G N 3.594 112.508 108.800 0.192 0.000 2.284 172 G HA2 -0.187 3.774 3.960 0.003 0.000 0.201 172 G HA3 -0.187 3.774 3.960 0.003 0.000 0.201 172 G C 0.159 175.456 174.900 0.662 0.000 0.998 172 G CA 0.171 45.454 45.100 0.305 0.000 0.651 172 G HN 0.877 nan 8.290 nan 0.000 0.489 173 F N 1.646 121.806 119.950 0.350 0.000 2.944 173 F HA 0.506 5.035 4.527 0.003 0.000 0.332 173 F C 0.639 176.536 175.800 0.161 0.000 1.215 173 F CA -0.835 57.311 58.000 0.243 0.000 1.079 173 F CB 0.174 39.257 39.000 0.140 0.000 1.272 173 F HN 0.049 nan 8.300 nan 0.000 0.509 174 L N 3.851 125.150 121.223 0.125 0.000 2.514 174 L HA 0.065 4.407 4.340 0.003 0.000 0.280 174 L C -0.780 176.050 176.870 -0.066 0.000 1.223 174 L CA -0.866 53.991 54.840 0.028 0.000 0.864 174 L CB 0.388 42.488 42.059 0.068 0.000 1.118 174 L HN -0.012 nan 8.230 nan 0.000 0.494 175 P HA -0.165 nan 4.420 nan 0.000 0.216 175 P C 1.550 178.850 177.300 0.000 0.000 1.150 175 P CA 1.225 64.273 63.100 -0.085 0.000 0.843 175 P CB 0.069 31.735 31.700 -0.056 0.000 0.787 176 V N 0.522 120.459 119.914 0.038 0.000 2.490 176 V HA -0.212 3.910 4.120 0.003 0.000 0.250 176 V C 2.443 178.629 176.094 0.152 0.000 1.061 176 V CA 1.865 64.217 62.300 0.086 0.000 1.064 176 V CB -1.585 30.285 31.823 0.080 0.000 0.670 176 V HN 0.159 nan 8.190 nan 0.000 0.461 177 E N 0.441 120.734 120.200 0.154 0.000 2.076 177 E HA -0.113 4.238 4.350 0.003 0.000 0.190 177 E C 2.465 179.221 176.600 0.261 0.000 0.979 177 E CA 0.839 57.391 56.400 0.253 0.000 0.807 177 E CB -0.175 29.663 29.700 0.230 0.000 0.761 177 E HN 0.573 nan 8.360 nan 0.000 0.454 178 R N 0.895 121.493 120.500 0.162 0.000 2.115 178 R HA -0.023 4.319 4.340 0.003 0.000 0.230 178 R C 2.365 178.774 176.300 0.182 0.000 1.111 178 R CA 1.004 57.214 56.100 0.183 0.000 0.976 178 R CB -0.302 30.013 30.300 0.025 0.000 0.870 178 R HN 0.085 nan 8.270 nan 0.000 0.445 179 A N 0.680 123.577 122.820 0.128 0.000 1.908 179 A HA -0.211 4.111 4.320 0.003 0.000 0.218 179 A C 1.909 179.550 177.584 0.096 0.000 1.181 179 A CA 1.236 53.334 52.037 0.100 0.000 0.627 179 A CB -0.823 18.230 19.000 0.088 0.000 0.818 179 A HN 0.617 nan 8.150 nan 0.000 0.445 180 W N 0.705 121.992 121.300 -0.021 0.000 2.358 180 W HA -0.141 4.520 4.660 0.002 0.000 0.303 180 W C 1.784 178.195 176.519 -0.180 0.000 1.208 180 W CA 1.825 59.108 57.345 -0.102 0.000 1.274 180 W CB -0.132 29.245 29.460 -0.140 0.000 1.138 180 W HN 0.295 nan 8.180 nan 0.000 0.515 181 I N 0.513 121.037 120.570 -0.077 0.000 2.179 181 I HA -0.334 3.837 4.170 0.003 0.000 0.242 181 I C 2.157 178.030 176.117 -0.406 0.000 1.088 181 I CA 1.782 62.863 61.300 -0.366 0.000 1.357 181 I CB -0.931 36.860 38.000 -0.349 0.000 1.051 181 I HN -0.057 nan 8.210 nan 0.000 0.409 182 D N 1.229 121.549 120.400 -0.132 0.000 2.127 182 D HA -0.276 4.365 4.640 0.003 0.000 0.190 182 D C 2.051 178.250 176.300 -0.168 0.000 1.000 182 D CA 1.662 55.648 54.000 -0.023 0.000 0.839 182 D CB -0.361 40.482 40.800 0.073 0.000 0.955 182 D HN 0.291 nan 8.370 nan 0.000 0.446 183 K N -0.336 119.924 120.400 -0.233 0.000 2.044 183 K HA -0.201 4.120 4.320 0.003 0.000 0.210 183 K C 2.243 178.630 176.600 -0.355 0.000 1.049 183 K CA 0.976 57.099 56.287 -0.274 0.000 0.927 183 K CB -0.383 31.940 32.500 -0.296 0.000 0.713 183 K HN 0.018 nan 8.250 nan 0.000 0.443 184 F N 2.163 121.581 119.950 -0.887 0.000 2.065 184 F HA -0.239 4.290 4.527 0.002 0.000 0.298 184 F C 1.841 177.400 175.800 -0.401 0.000 1.112 184 F CA 1.602 59.053 58.000 -0.915 0.000 1.212 184 F CB -0.643 37.435 39.000 -1.537 0.000 0.975 184 F HN 0.021 nan 8.300 nan 0.000 0.476 185 I N 0.247 120.518 120.570 -0.500 0.000 2.208 185 I HA -0.304 3.867 4.170 0.003 0.000 0.245 185 I C 2.289 178.285 176.117 -0.203 0.000 1.097 185 I CA 1.776 62.857 61.300 -0.366 0.000 1.363 185 I CB -0.700 37.177 38.000 -0.204 0.000 1.051 185 I HN 0.216 nan 8.210 nan 0.000 0.413 186 E N 0.779 120.882 120.200 -0.162 0.000 2.209 186 E HA -0.194 4.158 4.350 0.003 0.000 0.196 186 E C 1.408 177.939 176.600 -0.115 0.000 0.993 186 E CA 0.860 57.190 56.400 -0.116 0.000 0.819 186 E CB -0.255 29.387 29.700 -0.096 0.000 0.745 186 E HN 0.546 nan 8.360 nan 0.000 0.477 187 N N -0.040 118.603 118.700 -0.094 0.000 2.515 187 N HA -0.029 4.713 4.740 0.003 0.000 0.191 187 N C 0.406 175.745 175.510 -0.285 0.000 1.182 187 N CA 0.637 53.648 53.050 -0.064 0.000 0.879 187 N CB 0.700 39.257 38.487 0.117 0.000 0.984 187 N HN 0.197 nan 8.380 nan 0.000 0.453 188 G N 0.677 109.271 108.800 -0.343 0.000 2.309 188 G HA2 -0.205 3.756 3.960 0.003 0.000 0.183 188 G HA3 -0.205 3.756 3.960 0.003 0.000 0.183 188 G C -0.923 173.534 174.900 -0.738 0.000 1.063 188 G CA -0.553 44.252 45.100 -0.492 0.000 0.768 188 G HN 0.301 nan 8.290 nan 0.000 0.490 189 Y N -1.716 118.429 120.300 -0.260 0.000 2.545 189 Y HA 0.702 5.253 4.550 0.002 0.000 0.348 189 Y C 0.218 176.033 175.900 -0.143 0.000 1.002 189 Y CA -1.371 56.575 58.100 -0.258 0.000 1.039 189 Y CB 2.405 40.480 38.460 -0.642 0.000 1.271 189 Y HN 0.188 nan 8.280 nan 0.000 0.467 190 V N 1.061 121.104 119.914 0.216 0.000 2.656 190 V HA 0.233 4.355 4.120 0.003 0.000 0.307 190 V C -0.906 175.243 176.094 0.092 0.000 1.051 190 V CA -0.961 61.427 62.300 0.147 0.000 0.893 190 V CB 1.985 33.865 31.823 0.096 0.000 0.999 190 V HN 0.745 nan 8.190 nan 0.000 0.426 191 D N 3.052 123.397 120.400 -0.091 0.000 2.470 191 D HA 0.063 4.704 4.640 0.003 0.000 0.226 191 D C 1.652 177.910 176.300 -0.070 0.000 1.196 191 D CA 0.488 54.224 54.000 -0.441 0.000 0.979 191 D CB 1.040 41.701 40.800 -0.233 0.000 1.059 191 D HN 0.798 nan 8.370 nan 0.000 0.515 192 T N 0.995 115.557 114.554 0.014 0.000 2.760 192 T HA -0.293 4.059 4.350 0.003 0.000 0.269 192 T C 1.819 176.701 174.700 0.304 0.000 1.047 192 T CA 0.792 63.014 62.100 0.203 0.000 1.139 192 T CB -0.634 68.375 68.868 0.234 0.000 0.855 192 T HN 0.352 nan 8.240 nan 0.000 0.471 193 F N 2.531 122.554 119.950 0.121 0.000 2.134 193 F HA 0.074 4.602 4.527 0.003 0.000 0.299 193 F C 2.408 178.314 175.800 0.177 0.000 1.097 193 F CA 0.941 59.031 58.000 0.150 0.000 1.264 193 F CB -0.191 38.858 39.000 0.081 0.000 1.001 193 F HN -0.043 nan 8.300 nan 0.000 0.479 194 R N 0.118 120.680 120.500 0.102 0.000 2.237 194 R HA -0.065 4.276 4.340 0.003 0.000 0.219 194 R C 2.107 178.379 176.300 -0.046 0.000 1.080 194 R CA 1.021 57.115 56.100 -0.009 0.000 0.995 194 R CB -0.978 29.377 30.300 0.093 0.000 0.875 194 R HN 0.421 nan 8.270 nan 0.000 0.462 195 M N -1.142 118.469 119.600 0.019 0.000 2.149 195 M HA -0.125 4.357 4.480 0.003 0.000 0.261 195 M C 0.973 177.097 176.300 -0.293 0.000 1.064 195 M CA 1.799 57.036 55.300 -0.105 0.000 1.102 195 M CB -0.121 32.452 32.600 -0.045 0.000 1.369 195 M HN 0.003 nan 8.290 nan 0.000 0.408 196 F N -1.651 118.199 119.950 -0.167 0.000 2.724 196 F HA 0.242 4.770 4.527 0.003 0.000 0.306 196 F C 0.671 176.314 175.800 -0.262 0.000 1.100 196 F CA -0.399 57.498 58.000 -0.173 0.000 1.255 196 F CB 0.537 39.467 39.000 -0.117 0.000 1.072 196 F HN 0.040 nan 8.300 nan 0.000 0.589 197 N N -0.185 118.351 118.700 -0.272 0.000 2.478 197 N HA 0.091 4.833 4.740 0.003 0.000 0.291 197 N C -0.310 175.013 175.510 -0.312 0.000 1.090 197 N CA 0.148 52.972 53.050 -0.377 0.000 0.911 197 N CB 1.716 39.788 38.487 -0.693 0.000 1.546 197 N HN -0.051 nan 8.380 nan 0.000 0.500 198 S N 0.841 116.455 115.700 -0.144 0.000 2.629 198 S HA 0.234 4.705 4.470 0.003 0.000 0.236 198 S C -0.114 174.470 174.600 -0.027 0.000 1.010 198 S CA -0.462 57.697 58.200 -0.068 0.000 0.981 198 S CB 0.205 63.373 63.200 -0.052 0.000 0.919 198 S HN 0.397 nan 8.310 nan 0.000 0.514 199 D N 4.675 125.059 120.400 -0.026 0.000 2.423 199 D HA 0.295 4.937 4.640 0.003 0.000 0.238 199 D C -1.936 174.369 176.300 0.009 0.000 1.142 199 D CA -0.972 53.028 54.000 -0.001 0.000 0.884 199 D CB 0.678 41.484 40.800 0.009 0.000 1.199 199 D HN 0.241 nan 8.370 nan 0.000 0.438 200 P HA 0.174 nan 4.420 nan 0.000 0.289 200 P C 0.519 177.733 177.300 -0.143 0.000 1.299 200 P CA -0.328 62.749 63.100 -0.039 0.000 0.766 200 P CB 0.424 32.122 31.700 -0.005 0.000 1.226 201 G N -1.070 107.543 108.800 -0.312 0.000 2.203 201 G HA2 -0.198 3.764 3.960 0.003 0.000 0.263 201 G HA3 -0.198 3.764 3.960 0.003 0.000 0.263 201 G C 0.004 174.409 174.900 -0.825 0.000 1.012 201 G CA 0.001 44.736 45.100 -0.607 0.000 0.749 201 G HN 0.573 nan 8.290 nan 0.000 0.512 202 Q N -0.189 119.154 119.800 -0.761 0.000 2.430 202 Q HA 0.553 4.895 4.340 0.003 0.000 0.245 202 Q C -0.360 175.320 176.000 -0.534 0.000 1.021 202 Q CA -0.087 55.470 55.803 -0.410 0.000 0.867 202 Q CB 0.620 29.381 28.738 0.038 0.000 1.210 202 Q HN 0.620 nan 8.270 nan 0.000 0.487 203 Y N -0.618 119.631 120.300 -0.085 0.000 2.598 203 Y HA 0.361 4.913 4.550 0.003 0.000 0.340 203 Y C 1.423 177.022 175.900 -0.502 0.000 1.038 203 Y CA -0.881 57.027 58.100 -0.321 0.000 1.100 203 Y CB 1.886 40.069 38.460 -0.461 0.000 1.281 203 Y HN 0.480 nan 8.280 nan 0.000 0.488 204 T N -4.053 110.237 114.554 -0.439 0.000 2.958 204 T HA 0.095 4.447 4.350 0.003 0.000 0.256 204 T C -0.661 173.753 174.700 -0.477 0.000 0.983 204 T CA -0.167 61.713 62.100 -0.367 0.000 0.924 204 T CB 0.231 69.024 68.868 -0.125 0.000 1.136 204 T HN 0.595 nan 8.240 nan 0.000 0.506 205 W N 0.946 121.679 121.300 -0.946 0.000 2.915 205 W HA 0.641 5.303 4.660 0.003 0.000 0.337 205 W C -2.357 173.659 176.519 -0.838 0.000 1.102 205 W CA -1.463 55.391 57.345 -0.819 0.000 1.224 205 W CB 1.333 30.299 29.460 -0.823 0.000 1.416 205 W HN 0.079 nan 8.180 nan 0.000 0.503 206 W N 4.749 125.266 121.300 -1.304 0.000 2.957 206 W HA 0.329 4.991 4.660 0.003 0.000 0.336 206 W C -0.088 175.356 176.519 -1.792 0.000 1.087 206 W CA -1.239 55.351 57.345 -1.259 0.000 1.235 206 W CB 1.904 31.012 29.460 -0.585 0.000 1.399 206 W HN 0.290 nan 8.180 nan 0.000 0.480 207 S N 1.439 116.293 115.700 -1.410 0.000 2.558 207 S HA -0.030 4.441 4.470 0.003 0.000 0.288 207 S C 0.870 175.269 174.600 -0.335 0.000 1.318 207 S CA 0.353 58.099 58.200 -0.757 0.000 1.056 207 S CB 0.429 63.481 63.200 -0.246 0.000 0.853 207 S HN 0.424 nan 8.310 nan 0.000 0.505 208 Y N 3.329 123.550 120.300 -0.131 0.000 2.220 208 Y HA -0.087 4.465 4.550 0.003 0.000 0.291 208 Y C 2.572 178.449 175.900 -0.039 0.000 1.129 208 Y CA 1.124 59.185 58.100 -0.064 0.000 1.161 208 Y CB -0.035 38.420 38.460 -0.009 0.000 0.997 208 Y HN 0.642 nan 8.280 nan 0.000 0.522 209 R N -0.369 120.226 120.500 0.157 0.000 2.103 209 R HA -0.168 4.173 4.340 0.003 0.000 0.242 209 R C 2.022 178.358 176.300 0.061 0.000 1.142 209 R CA 2.163 58.322 56.100 0.097 0.000 0.960 209 R CB -0.666 29.689 30.300 0.091 0.000 0.858 209 R HN 0.353 nan 8.270 nan 0.000 0.439 210 T N -2.583 111.997 114.554 0.043 0.000 3.081 210 T HA 0.183 4.535 4.350 0.003 0.000 0.250 210 T C 0.279 174.989 174.700 0.016 0.000 1.100 210 T CA -0.215 61.902 62.100 0.028 0.000 1.038 210 T CB 0.181 69.065 68.868 0.027 0.000 0.962 210 T HN 0.067 nan 8.240 nan 0.000 0.516 211 R N 0.427 120.938 120.500 0.020 0.000 3.416 211 R HA -0.165 4.177 4.340 0.003 0.000 0.263 211 R C 1.251 177.531 176.300 -0.033 0.000 1.053 211 R CA 0.597 56.697 56.100 0.000 0.000 0.705 211 R CB -2.303 27.997 30.300 -0.002 0.000 1.124 211 R HN 0.606 nan 8.270 nan 0.000 0.444 212 A N -0.010 122.789 122.820 -0.035 0.000 2.070 212 A HA -0.160 4.161 4.320 0.003 0.000 0.220 212 A C 2.072 179.628 177.584 -0.045 0.000 1.159 212 A CA 1.610 53.641 52.037 -0.010 0.000 0.656 212 A CB -0.338 18.666 19.000 0.006 0.000 0.800 212 A HN 0.464 nan 8.150 nan 0.000 0.453 213 R N 0.379 120.748 120.500 -0.219 0.000 2.092 213 R HA -0.164 4.177 4.340 0.003 0.000 0.231 213 R C 2.105 178.143 176.300 -0.436 0.000 1.119 213 R CA 1.669 57.381 56.100 -0.646 0.000 0.970 213 R CB -0.219 29.610 30.300 -0.786 0.000 0.864 213 R HN 0.822 nan 8.270 nan 0.000 0.440 214 E N -0.324 119.739 120.200 -0.229 0.000 2.152 214 E HA -0.183 4.169 4.350 0.003 0.000 0.192 214 E C 1.751 178.308 176.600 -0.072 0.000 0.983 214 E CA 0.651 56.967 56.400 -0.141 0.000 0.818 214 E CB -0.180 29.464 29.700 -0.094 0.000 0.758 214 E HN 0.274 nan 8.360 nan 0.000 0.467 215 R N 0.603 121.078 120.500 -0.041 0.000 2.276 215 R HA -0.018 4.324 4.340 0.003 0.000 0.203 215 R C 0.338 176.679 176.300 0.068 0.000 1.017 215 R CA 0.548 56.656 56.100 0.013 0.000 1.010 215 R CB -0.231 30.081 30.300 0.021 0.000 0.900 215 R HN 0.141 nan 8.270 nan 0.000 0.469 216 N N 0.102 118.852 118.700 0.083 0.000 2.747 216 N HA -0.147 4.595 4.740 0.003 0.000 0.249 216 N C -1.253 174.491 175.510 0.390 0.000 1.107 216 N CA 0.525 53.754 53.050 0.298 0.000 0.707 216 N CB -1.164 37.486 38.487 0.271 0.000 1.054 216 N HN -0.046 nan 8.380 nan 0.000 0.555 217 V N 0.474 120.544 119.914 0.259 0.000 2.162 217 V HA 0.586 4.707 4.120 0.003 0.000 0.255 217 V C 1.470 177.531 176.094 -0.055 0.000 1.304 217 V CA 0.252 62.587 62.300 0.059 0.000 1.198 217 V CB 0.349 32.194 31.823 0.038 0.000 1.333 217 V HN 0.429 nan 8.190 nan 0.000 0.493 218 G N 1.487 109.974 108.800 -0.521 0.000 3.016 218 G HA2 0.703 4.665 3.960 0.003 0.000 0.270 218 G HA3 0.703 4.665 3.960 0.003 0.000 0.270 218 G C -1.806 172.572 174.900 -0.870 0.000 1.352 218 G CA -0.608 44.011 45.100 -0.801 0.000 1.060 218 G HN 0.390 nan 8.290 nan 0.000 0.538 219 W N -1.390 119.520 121.300 -0.650 0.000 2.962 219 W HA 0.680 5.342 4.660 0.003 0.000 0.341 219 W C -0.015 176.442 176.519 -0.104 0.000 1.155 219 W CA -1.170 56.020 57.345 -0.259 0.000 1.165 219 W CB 1.670 31.116 29.460 -0.023 0.000 1.435 219 W HN 0.396 nan 8.180 nan 0.000 0.546 220 R N 2.152 122.801 120.500 0.248 0.000 2.215 220 R HA 0.472 4.814 4.340 0.003 0.000 0.337 220 R C 0.054 176.356 176.300 0.004 0.000 1.010 220 R CA -0.101 56.002 56.100 0.007 0.000 0.871 220 R CB 0.148 30.388 30.300 -0.100 0.000 1.134 220 R HN 0.725 nan 8.270 nan 0.000 0.477 221 L N 2.224 123.455 121.223 0.013 0.000 2.781 221 L HA 0.305 4.647 4.340 0.003 0.000 0.245 221 L C -0.269 176.755 176.870 0.256 0.000 1.118 221 L CA 0.048 55.013 54.840 0.208 0.000 0.918 221 L CB 0.553 42.717 42.059 0.174 0.000 1.246 221 L HN 0.477 nan 8.230 nan 0.000 0.526 222 D N -0.171 120.210 120.400 -0.032 0.000 2.391 222 D HA 0.486 5.128 4.640 0.003 0.000 0.245 222 D C -1.271 174.942 176.300 -0.144 0.000 1.069 222 D CA -0.126 53.938 54.000 0.107 0.000 0.831 222 D CB 2.129 42.995 40.800 0.109 0.000 1.204 222 D HN -0.158 nan 8.370 nan 0.000 0.503 223 Y N 0.222 120.640 120.300 0.198 0.000 2.553 223 Y HA 0.418 4.970 4.550 0.003 0.000 0.347 223 Y C -0.578 175.359 175.900 0.062 0.000 1.019 223 Y CA -1.076 57.062 58.100 0.062 0.000 1.032 223 Y CB 1.691 40.106 38.460 -0.075 0.000 1.284 223 Y HN 0.234 nan 8.280 nan 0.000 0.466 224 F N 2.578 122.666 119.950 0.231 0.000 2.388 224 F HA 0.524 5.053 4.527 0.002 0.000 0.358 224 F C -0.890 174.976 175.800 0.111 0.000 1.122 224 F CA -0.559 57.591 58.000 0.250 0.000 1.056 224 F CB 0.590 39.691 39.000 0.170 0.000 1.155 224 F HN 0.255 nan 8.300 nan 0.000 0.461 225 F N 3.243 123.489 119.950 0.493 0.000 2.492 225 F HA 0.691 5.219 4.527 0.003 0.000 0.327 225 F C -0.120 175.903 175.800 0.372 0.000 1.079 225 F CA -1.047 57.168 58.000 0.359 0.000 0.967 225 F CB 1.800 40.987 39.000 0.312 0.000 1.169 225 F HN 0.179 nan 8.300 nan 0.000 0.472 226 V N -0.086 120.123 119.914 0.491 0.000 3.001 226 V HA 0.529 4.651 4.120 0.003 0.000 0.314 226 V C -0.580 175.758 176.094 0.407 0.000 1.099 226 V CA -1.312 61.239 62.300 0.418 0.000 0.989 226 V CB 1.687 33.749 31.823 0.399 0.000 1.040 226 V HN 0.860 nan 8.190 nan 0.000 0.434 227 N N 1.681 120.597 118.700 0.360 0.000 2.479 227 N HA 0.045 4.787 4.740 0.003 0.000 0.257 227 N C 0.790 176.359 175.510 0.098 0.000 1.232 227 N CA 0.200 53.318 53.050 0.113 0.000 0.920 227 N CB 1.147 39.641 38.487 0.012 0.000 1.105 227 N HN 0.945 nan 8.380 nan 0.000 0.444 228 E N 1.665 121.843 120.200 -0.038 0.000 2.110 228 E HA -0.268 4.084 4.350 0.003 0.000 0.193 228 E C 0.697 177.327 176.600 0.049 0.000 0.988 228 E CA 1.381 57.785 56.400 0.006 0.000 0.804 228 E CB -0.265 29.399 29.700 -0.060 0.000 0.745 228 E HN 0.677 nan 8.360 nan 0.000 0.458 229 E N 0.249 120.480 120.200 0.052 0.000 2.219 229 E HA -0.147 4.205 4.350 0.003 0.000 0.198 229 E C 1.350 178.047 176.600 0.162 0.000 0.998 229 E CA 1.170 57.621 56.400 0.085 0.000 0.818 229 E CB -0.297 29.453 29.700 0.085 0.000 0.741 229 E HN 0.375 nan 8.360 nan 0.000 0.477 230 F N 0.514 120.488 119.950 0.041 0.000 2.746 230 F HA 0.195 4.724 4.527 0.004 0.000 0.297 230 F C 1.836 177.669 175.800 0.055 0.000 1.113 230 F CA 0.167 58.205 58.000 0.062 0.000 1.367 230 F CB 0.279 39.335 39.000 0.093 0.000 1.111 230 F HN -0.200 nan 8.300 nan 0.000 0.590 231 K N 0.470 120.951 120.400 0.135 0.000 2.144 231 K HA -0.207 4.114 4.320 0.003 0.000 0.209 231 K C 2.239 178.828 176.600 -0.018 0.000 1.047 231 K CA 1.737 58.069 56.287 0.074 0.000 0.927 231 K CB -0.811 31.722 32.500 0.054 0.000 0.716 231 K HN 0.389 nan 8.250 nan 0.000 0.454 232 G N 1.418 110.174 108.800 -0.074 0.000 2.469 232 G HA2 -0.264 3.698 3.960 0.003 0.000 0.220 232 G HA3 -0.264 3.698 3.960 0.003 0.000 0.220 232 G C 1.243 176.054 174.900 -0.149 0.000 1.136 232 G CA 0.904 45.944 45.100 -0.101 0.000 0.759 232 G HN 0.290 nan 8.290 nan 0.000 0.562 233 K N 0.197 120.404 120.400 -0.321 0.000 2.366 233 K HA 0.087 4.408 4.320 0.003 0.000 0.198 233 K C 1.080 177.572 176.600 -0.180 0.000 1.044 233 K CA -0.046 56.016 56.287 -0.376 0.000 0.973 233 K CB -0.437 31.535 32.500 -0.880 0.000 0.767 233 K HN 0.302 nan 8.250 nan 0.000 0.475 234 V N 2.438 122.317 119.914 -0.060 0.000 2.387 234 V HA 0.114 4.236 4.120 0.003 0.000 0.260 234 V C 0.617 176.813 176.094 0.170 0.000 1.054 234 V CA -0.073 62.264 62.300 0.062 0.000 0.967 234 V CB 0.843 32.751 31.823 0.141 0.000 1.036 234 V HN -0.040 nan 8.190 nan 0.000 0.481 235 K N 4.891 125.325 120.400 0.056 0.000 2.314 235 K HA 0.341 4.663 4.320 0.003 0.000 0.198 235 K C 0.799 177.285 176.600 -0.189 0.000 1.045 235 K CA 0.601 56.929 56.287 0.069 0.000 0.988 235 K CB 0.107 32.608 32.500 0.001 0.000 0.783 235 K HN 0.776 nan 8.250 nan 0.000 0.484 236 R N -1.148 119.109 120.500 -0.405 0.000 2.629 236 R HA 0.357 4.699 4.340 0.003 0.000 0.266 236 R C -1.702 174.385 176.300 -0.356 0.000 1.051 236 R CA -0.362 55.328 56.100 -0.683 0.000 0.895 236 R CB 1.995 32.060 30.300 -0.392 0.000 1.246 236 R HN -0.067 nan 8.270 nan 0.000 0.459 237 S N 3.790 119.319 115.700 -0.285 0.000 2.609 237 S HA 0.469 4.941 4.470 0.003 0.000 0.250 237 S C -1.746 173.153 174.600 0.498 0.000 1.112 237 S CA -0.690 57.604 58.200 0.156 0.000 1.102 237 S CB 0.184 63.443 63.200 0.099 0.000 1.124 237 S HN 0.536 nan 8.310 nan 0.000 0.460 238 W N 3.930 125.308 121.300 0.130 0.000 3.017 238 W HA 0.853 5.515 4.660 0.003 0.000 0.341 238 W C -1.696 174.901 176.519 0.130 0.000 1.180 238 W CA -1.374 56.107 57.345 0.227 0.000 1.097 238 W CB 0.732 30.259 29.460 0.112 0.000 1.468 238 W HN 0.348 nan 8.180 nan 0.000 0.584 239 I N 2.735 123.380 120.570 0.125 0.000 2.355 239 I HA 0.139 4.311 4.170 0.003 0.000 0.288 239 I C -0.508 175.627 176.117 0.030 0.000 0.999 239 I CA -1.076 60.168 61.300 -0.093 0.000 1.163 239 I CB 1.325 39.239 38.000 -0.144 0.000 1.316 239 I HN 0.272 nan 8.210 nan 0.000 0.454 240 L N 6.211 127.378 121.223 -0.092 0.000 2.416 240 L HA 0.132 4.474 4.340 0.003 0.000 0.243 240 L C 1.560 178.433 176.870 0.005 0.000 1.373 240 L CA 0.592 55.444 54.840 0.021 0.000 1.227 240 L CB -0.586 41.455 42.059 -0.030 0.000 1.428 240 L HN 0.556 nan 8.230 nan 0.000 0.425 241 S N -0.365 115.385 115.700 0.082 0.000 2.469 241 S HA -0.175 4.297 4.470 0.003 0.000 0.238 241 S C 1.573 176.175 174.600 0.002 0.000 0.998 241 S CA 0.904 59.160 58.200 0.093 0.000 0.957 241 S CB -0.100 63.183 63.200 0.138 0.000 0.764 241 S HN 0.647 nan 8.310 nan 0.000 0.514 242 D N 0.905 121.316 120.400 0.018 0.000 2.263 242 D HA -0.038 4.604 4.640 0.003 0.000 0.208 242 D C 0.087 176.366 176.300 -0.035 0.000 0.971 242 D CA 0.467 54.472 54.000 0.009 0.000 0.867 242 D CB 0.137 40.976 40.800 0.064 0.000 0.929 242 D HN 0.130 nan 8.370 nan 0.000 0.492 243 V N 2.113 121.961 119.914 -0.110 0.000 2.407 243 V HA 0.276 4.397 4.120 0.003 0.000 0.278 243 V C 0.395 176.390 176.094 -0.164 0.000 1.037 243 V CA -0.628 61.537 62.300 -0.225 0.000 0.900 243 V CB 1.429 32.891 31.823 -0.603 0.000 0.983 243 V HN 0.010 nan 8.190 nan 0.000 0.459 244 M N 2.560 122.130 119.600 -0.049 0.000 2.649 244 M HA 0.735 5.217 4.480 0.003 0.000 0.294 244 M C 1.179 177.611 176.300 0.220 0.000 1.206 244 M CA -0.080 55.257 55.300 0.061 0.000 0.928 244 M CB 0.896 33.518 32.600 0.038 0.000 1.571 244 M HN 0.866 nan 8.290 nan 0.000 0.501 245 G N -0.080 108.862 108.800 0.236 0.000 2.367 245 G HA2 -0.110 3.852 3.960 0.003 0.000 0.181 245 G HA3 -0.110 3.852 3.960 0.003 0.000 0.181 245 G C 0.029 175.037 174.900 0.181 0.000 1.000 245 G CA 0.271 45.505 45.100 0.223 0.000 0.693 245 G HN 0.940 nan 8.290 nan 0.000 0.480 246 S N -0.301 115.561 115.700 0.270 0.000 2.596 246 S HA 0.516 4.988 4.470 0.003 0.000 0.270 246 S C 0.494 175.223 174.600 0.214 0.000 1.155 246 S CA 0.739 59.070 58.200 0.218 0.000 0.827 246 S CB 1.480 64.710 63.200 0.050 0.000 1.130 246 S HN 0.361 nan 8.310 nan 0.000 0.467 247 D N 0.486 120.922 120.400 0.061 0.000 2.317 247 D HA -0.004 4.638 4.640 0.003 0.000 0.211 247 D C 0.379 176.708 176.300 0.049 0.000 0.966 247 D CA 0.939 54.750 54.000 -0.315 0.000 0.876 247 D CB -0.490 39.888 40.800 -0.703 0.000 0.927 247 D HN 0.611 nan 8.370 nan 0.000 0.519 248 H N -0.280 118.970 119.070 0.300 0.000 2.525 248 H HA 0.409 4.967 4.556 0.003 0.000 0.340 248 H C 0.315 175.985 175.328 0.569 0.000 1.168 248 H CA -0.861 55.440 56.048 0.422 0.000 1.247 248 H CB 1.863 31.843 29.762 0.362 0.000 1.568 248 H HN 0.202 nan 8.280 nan 0.000 0.536 249 C N 1.346 120.979 119.300 0.554 0.000 2.401 249 C HA 0.568 5.029 4.460 0.003 0.000 0.356 249 C C -2.410 172.491 174.990 -0.150 0.000 1.192 249 C CA -2.357 56.772 59.018 0.185 0.000 2.028 249 C CB 1.838 29.695 27.740 0.196 0.000 2.344 249 C HN 0.529 nan 8.230 nan 0.000 0.525 250 P HA 0.418 nan 4.420 nan 0.000 0.277 250 P C -0.622 176.523 177.300 -0.259 0.000 1.240 250 P CA 0.062 62.824 63.100 -0.563 0.000 0.798 250 P CB 0.726 31.923 31.700 -0.839 0.000 0.979 251 I N -1.800 118.685 120.570 -0.142 0.000 2.797 251 I HA 0.885 5.057 4.170 0.003 0.000 0.307 251 I C -0.110 175.891 176.117 -0.194 0.000 1.033 251 I CA -1.156 60.032 61.300 -0.188 0.000 1.071 251 I CB 2.311 40.272 38.000 -0.065 0.000 1.255 251 I HN 0.305 nan 8.210 nan 0.000 0.445 252 G N 3.572 111.967 108.800 -0.675 0.000 2.524 252 G HA2 0.696 4.658 3.960 0.003 0.000 0.310 252 G HA3 0.696 4.658 3.960 0.003 0.000 0.310 252 G C -1.922 172.421 174.900 -0.928 0.000 1.279 252 G CA -0.642 43.728 45.100 -1.218 0.000 0.974 252 G HN 0.608 nan 8.290 nan 0.000 0.484 253 L N 0.275 121.097 121.223 -0.669 0.000 2.436 253 L HA 0.628 4.970 4.340 0.003 0.000 0.268 253 L C -0.700 176.138 176.870 -0.054 0.000 0.974 253 L CA -0.474 54.077 54.840 -0.481 0.000 0.826 253 L CB 2.337 43.583 42.059 -1.355 0.000 1.291 253 L HN 0.587 nan 8.230 nan 0.000 0.406 254 E N 4.956 125.206 120.200 0.083 0.000 2.199 254 E HA 0.605 4.957 4.350 0.003 0.000 0.265 254 E C -1.016 175.569 176.600 -0.025 0.000 0.882 254 E CA -0.534 55.895 56.400 0.049 0.000 0.759 254 E CB 2.048 31.770 29.700 0.036 0.000 1.148 254 E HN 0.612 nan 8.360 nan 0.000 0.412 255 I N 0.000 120.559 120.570 -0.019 0.000 2.984 255 I HA 0.000 4.172 4.170 0.003 0.000 0.288 255 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 255 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494