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 1jkx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRE LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPS LLPKYPGLHT HRQALENGDE EHGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYA 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 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.344 55.300 0.074 0.000 0.988 1 M CB 0.000 32.646 32.600 0.076 0.000 1.302 2 N N 5.199 123.947 118.700 0.079 0.000 2.422 2 N HA 0.639 5.379 4.740 -0.000 0.000 0.266 2 N C -1.022 174.518 175.510 0.050 0.000 1.007 2 N CA -0.044 53.048 53.050 0.069 0.000 0.941 2 N CB 1.258 39.802 38.487 0.094 0.000 1.115 2 N HN 0.735 nan 8.380 nan 0.000 0.492 3 I N 1.381 121.957 120.570 0.009 0.000 2.441 3 I HA 0.375 4.544 4.170 -0.000 0.000 0.295 3 I C -0.297 175.782 176.117 -0.062 0.000 0.994 3 I CA -0.975 60.302 61.300 -0.039 0.000 1.144 3 I CB 1.791 39.749 38.000 -0.070 0.000 1.314 3 I HN -0.033 nan 8.210 nan 0.000 0.445 4 V N 6.806 126.667 119.914 -0.089 0.000 2.444 4 V HA 0.399 4.519 4.120 -0.000 0.000 0.294 4 V C -0.223 175.801 176.094 -0.116 0.000 1.022 4 V CA -0.656 61.592 62.300 -0.087 0.000 0.850 4 V CB 2.102 33.872 31.823 -0.087 0.000 0.992 4 V HN 0.392 nan 8.190 nan 0.000 0.426 5 V N 6.271 126.137 119.914 -0.079 0.000 2.435 5 V HA 0.518 4.638 4.120 -0.000 0.000 0.290 5 V C -0.482 175.585 176.094 -0.044 0.000 1.030 5 V CA -0.665 61.579 62.300 -0.094 0.000 0.881 5 V CB 1.738 33.501 31.823 -0.100 0.000 0.983 5 V HN 0.570 nan 8.190 nan 0.000 0.445 6 L N 6.283 127.441 121.223 -0.108 0.000 2.307 6 L HA 0.690 5.030 4.340 -0.000 0.000 0.284 6 L C -0.205 176.697 176.870 0.054 0.000 1.023 6 L CA 0.168 54.913 54.840 -0.158 0.000 0.810 6 L CB 1.405 43.058 42.059 -0.676 0.000 1.231 6 L HN 0.693 nan 8.230 nan 0.000 0.423 7 I N -1.574 119.126 120.570 0.216 0.000 3.174 7 I HA 0.705 4.875 4.170 -0.000 0.000 0.313 7 I C -0.050 176.271 176.117 0.341 0.000 1.155 7 I CA -0.488 60.970 61.300 0.263 0.000 0.977 7 I CB 2.402 40.482 38.000 0.132 0.000 1.248 7 I HN 0.323 nan 8.210 nan 0.000 0.453 8 S N 0.365 116.185 115.700 0.200 0.000 2.651 8 S HA 0.518 4.988 4.470 -0.000 0.000 0.259 8 S C 0.356 175.006 174.600 0.084 0.000 1.073 8 S CA 0.162 58.429 58.200 0.111 0.000 1.090 8 S CB 1.115 64.307 63.200 -0.012 0.000 1.042 8 S HN 1.036 nan 8.310 nan 0.000 0.581 9 G N 1.551 110.409 108.800 0.097 0.000 3.354 9 G HA2 0.217 4.177 3.960 -0.000 0.000 0.174 9 G HA3 0.217 4.177 3.960 -0.000 0.000 0.174 9 G C 0.381 175.360 174.900 0.131 0.000 1.140 9 G CA 0.035 45.194 45.100 0.099 0.000 0.897 9 G HN 0.142 nan 8.290 nan 0.000 0.685 10 N N 0.694 119.481 118.700 0.145 0.000 2.060 10 N HA -0.125 4.615 4.740 -0.000 0.000 0.195 10 N C 1.675 177.312 175.510 0.213 0.000 1.028 10 N CA 2.650 55.826 53.050 0.211 0.000 0.861 10 N CB -0.336 38.246 38.487 0.159 0.000 1.029 10 N HN 1.390 nan 8.380 nan 0.000 0.428 11 G N -0.525 108.355 108.800 0.134 0.000 2.132 11 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.228 11 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.228 11 G C 0.946 175.883 174.900 0.062 0.000 1.000 11 G CA 1.110 46.256 45.100 0.076 0.000 0.693 11 G HN 0.639 nan 8.290 nan 0.000 0.515 12 S N -0.365 115.396 115.700 0.103 0.000 2.402 12 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 12 S C 1.910 176.454 174.600 -0.094 0.000 1.021 12 S CA 1.503 59.718 58.200 0.025 0.000 0.974 12 S CB -0.215 63.090 63.200 0.175 0.000 0.800 12 S HN 0.498 nan 8.310 nan 0.000 0.484 13 N N 1.435 120.196 118.700 0.101 0.000 2.171 13 N HA -0.000 4.740 4.740 -0.000 0.000 0.184 13 N C 1.781 177.291 175.510 0.001 0.000 1.021 13 N CA 1.308 54.441 53.050 0.138 0.000 0.854 13 N CB -0.499 38.148 38.487 0.268 0.000 0.994 13 N HN 0.415 nan 8.380 nan 0.000 0.426 14 L N 2.143 123.358 121.223 -0.013 0.000 2.043 14 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 14 L C 2.389 179.201 176.870 -0.097 0.000 1.075 14 L CA 1.837 56.636 54.840 -0.068 0.000 0.752 14 L CB -0.898 41.128 42.059 -0.055 0.000 0.891 14 L HN 0.053 nan 8.230 nan 0.000 0.432 15 Q N -0.097 119.642 119.800 -0.101 0.000 2.084 15 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 15 Q C 2.183 178.103 176.000 -0.134 0.000 0.978 15 Q CA 2.205 57.938 55.803 -0.116 0.000 0.844 15 Q CB -0.551 28.121 28.738 -0.110 0.000 0.898 15 Q HN 0.648 nan 8.270 nan 0.000 0.426 16 A N -0.104 122.607 122.820 -0.181 0.000 1.972 16 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 16 A C 2.087 179.612 177.584 -0.099 0.000 1.169 16 A CA 1.446 53.393 52.037 -0.150 0.000 0.635 16 A CB -0.660 18.252 19.000 -0.148 0.000 0.810 16 A HN 0.482 nan 8.150 nan 0.000 0.446 17 I N -0.571 119.931 120.570 -0.113 0.000 2.233 17 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 17 I C 2.283 178.338 176.117 -0.104 0.000 1.093 17 I CA 1.146 62.368 61.300 -0.129 0.000 1.380 17 I CB -0.308 37.579 38.000 -0.188 0.000 1.067 17 I HN 0.277 nan 8.210 nan 0.000 0.413 18 I N 0.870 121.380 120.570 -0.100 0.000 2.163 18 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 18 I C 2.077 178.154 176.117 -0.067 0.000 1.085 18 I CA 1.486 62.736 61.300 -0.083 0.000 1.347 18 I CB -0.523 37.426 38.000 -0.085 0.000 1.044 18 I HN 0.258 nan 8.210 nan 0.000 0.408 19 D N 1.046 121.405 120.400 -0.068 0.000 2.123 19 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 19 D C 2.225 178.499 176.300 -0.044 0.000 0.992 19 D CA 1.632 55.600 54.000 -0.053 0.000 0.833 19 D CB -0.251 40.516 40.800 -0.055 0.000 0.954 19 D HN 0.378 nan 8.370 nan 0.000 0.455 20 A N 0.065 122.854 122.820 -0.051 0.000 2.015 20 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 20 A C 2.439 180.001 177.584 -0.036 0.000 1.163 20 A CA 0.941 52.952 52.037 -0.043 0.000 0.646 20 A CB -0.731 18.238 19.000 -0.052 0.000 0.806 20 A HN 0.333 nan 8.150 nan 0.000 0.448 21 C N -0.798 118.477 119.300 -0.042 0.000 2.457 21 C HA -0.005 4.455 4.460 -0.000 0.000 0.278 21 C C 2.642 177.618 174.990 -0.024 0.000 1.309 21 C CA 1.214 60.212 59.018 -0.032 0.000 1.735 21 C CB -0.833 26.884 27.740 -0.039 0.000 1.992 21 C HN 0.725 nan 8.230 nan 0.000 0.493 22 K N 1.017 121.400 120.400 -0.028 0.000 2.097 22 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 22 K C 1.843 178.433 176.600 -0.015 0.000 1.049 22 K CA 1.965 58.239 56.287 -0.022 0.000 0.933 22 K CB -0.218 32.267 32.500 -0.025 0.000 0.717 22 K HN 0.643 nan 8.250 nan 0.000 0.442 23 T N -1.946 112.599 114.554 -0.016 0.000 3.113 23 T HA -0.002 4.348 4.350 -0.000 0.000 0.256 23 T C 0.620 175.317 174.700 -0.005 0.000 1.131 23 T CA 0.679 62.773 62.100 -0.010 0.000 1.074 23 T CB -0.250 68.612 68.868 -0.010 0.000 0.944 23 T HN 0.443 nan 8.240 nan 0.000 0.516 24 N N 0.140 118.836 118.700 -0.007 0.000 2.850 24 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 24 N C 0.778 176.290 175.510 0.002 0.000 1.060 24 N CA 0.928 53.978 53.050 -0.001 0.000 0.825 24 N CB -1.222 37.267 38.487 0.004 0.000 1.132 24 N HN 0.265 nan 8.380 nan 0.000 0.564 25 K N 0.068 120.465 120.400 -0.005 0.000 2.097 25 K HA 0.131 4.451 4.320 -0.000 0.000 0.205 25 K C 0.616 177.214 176.600 -0.003 0.000 1.050 25 K CA 0.916 57.201 56.287 -0.004 0.000 0.938 25 K CB 0.079 32.570 32.500 -0.015 0.000 0.718 25 K HN 0.494 nan 8.250 nan 0.000 0.442 26 I N 2.217 122.781 120.570 -0.010 0.000 2.321 26 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 26 I C -0.006 176.117 176.117 0.009 0.000 0.998 26 I CA -0.330 60.969 61.300 -0.003 0.000 1.227 26 I CB 1.149 39.134 38.000 -0.024 0.000 1.368 26 I HN -0.198 nan 8.210 nan 0.000 0.466 27 K N 6.022 126.438 120.400 0.026 0.000 2.307 27 K HA 0.447 4.767 4.320 -0.000 0.000 0.240 27 K C 0.204 176.822 176.600 0.030 0.000 1.214 27 K CA -0.291 56.011 56.287 0.026 0.000 1.149 27 K CB 0.330 32.849 32.500 0.031 0.000 1.668 27 K HN 0.866 nan 8.250 nan 0.000 0.314 28 G N -0.022 108.790 108.800 0.020 0.000 2.489 28 G HA2 0.341 4.301 3.960 -0.000 0.000 0.305 28 G HA3 0.341 4.301 3.960 -0.000 0.000 0.305 28 G C -1.353 173.550 174.900 0.005 0.000 1.311 28 G CA -0.506 44.607 45.100 0.023 0.000 0.813 28 G HN 0.099 nan 8.290 nan 0.000 0.480 29 T N -0.288 114.268 114.554 0.005 0.000 2.933 29 T HA 0.508 4.858 4.350 -0.000 0.000 0.305 29 T C -0.647 174.039 174.700 -0.024 0.000 1.092 29 T CA -0.405 61.688 62.100 -0.010 0.000 1.008 29 T CB 2.017 70.885 68.868 0.001 0.000 1.102 29 T HN 0.567 nan 8.240 nan 0.000 0.469 30 V N 4.497 124.382 119.914 -0.048 0.000 2.405 30 V HA 0.183 4.303 4.120 -0.000 0.000 0.264 30 V C 1.363 177.413 176.094 -0.075 0.000 1.048 30 V CA -0.182 62.075 62.300 -0.072 0.000 0.966 30 V CB 0.530 32.297 31.823 -0.093 0.000 1.015 30 V HN 0.717 nan 8.190 nan 0.000 0.477 31 R N 3.249 123.703 120.500 -0.077 0.000 2.173 31 R HA 0.401 4.741 4.340 -0.000 0.000 0.208 31 R C 0.511 176.626 176.300 -0.307 0.000 1.035 31 R CA 0.835 56.881 56.100 -0.089 0.000 1.004 31 R CB 0.240 30.563 30.300 0.037 0.000 0.917 31 R HN 0.729 nan 8.270 nan 0.000 0.462 32 A N -0.204 122.404 122.820 -0.354 0.000 2.605 32 A HA 0.566 4.886 4.320 -0.000 0.000 0.294 32 A C -1.436 176.037 177.584 -0.185 0.000 1.062 32 A CA -0.562 51.200 52.037 -0.459 0.000 0.682 32 A CB 1.761 20.120 19.000 -1.069 0.000 1.278 32 A HN -0.099 nan 8.150 nan 0.000 0.410 33 V N 1.335 121.135 119.914 -0.190 0.000 2.531 33 V HA 0.637 4.757 4.120 -0.000 0.000 0.301 33 V C -1.336 174.688 176.094 -0.118 0.000 1.034 33 V CA -0.281 61.974 62.300 -0.075 0.000 0.865 33 V CB 1.291 33.047 31.823 -0.111 0.000 0.995 33 V HN 0.702 nan 8.190 nan 0.000 0.424 34 F N 2.434 122.358 119.950 -0.042 0.000 2.480 34 F HA 0.766 5.293 4.527 0.000 0.000 0.329 34 F C 0.467 176.304 175.800 0.062 0.000 1.091 34 F CA -0.286 57.727 58.000 0.021 0.000 0.972 34 F CB 2.231 41.213 39.000 -0.031 0.000 1.150 34 F HN 0.446 nan 8.300 nan 0.000 0.467 35 S N 1.382 117.249 115.700 0.278 0.000 2.569 35 S HA 0.331 4.801 4.470 -0.000 0.000 0.280 35 S C -0.015 174.802 174.600 0.361 0.000 1.111 35 S CA -0.843 57.541 58.200 0.305 0.000 0.887 35 S CB 1.028 64.328 63.200 0.168 0.000 1.095 35 S HN 0.709 nan 8.310 nan 0.000 0.476 36 N N 2.181 121.112 118.700 0.384 0.000 2.280 36 N HA 0.132 4.872 4.740 -0.000 0.000 0.192 36 N C -0.781 174.840 175.510 0.186 0.000 1.109 36 N CA -0.154 53.092 53.050 0.326 0.000 0.855 36 N CB 0.148 38.761 38.487 0.209 0.000 0.974 36 N HN 0.288 nan 8.380 nan 0.000 0.482 37 K N 0.501 120.990 120.400 0.149 0.000 2.463 37 K HA 0.451 4.771 4.320 -0.000 0.000 0.255 37 K C 0.085 176.740 176.600 0.093 0.000 0.942 37 K CA -0.511 55.837 56.287 0.100 0.000 0.814 37 K CB 2.029 34.571 32.500 0.069 0.000 1.122 37 K HN -0.016 nan 8.250 nan 0.000 0.425 38 A N 2.171 125.040 122.820 0.082 0.000 1.972 38 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 38 A C 1.170 178.785 177.584 0.052 0.000 1.169 38 A CA 2.031 54.105 52.037 0.062 0.000 0.635 38 A CB -0.324 18.710 19.000 0.055 0.000 0.810 38 A HN 0.739 nan 8.150 nan 0.000 0.446 39 D N -0.069 120.367 120.400 0.059 0.000 2.340 39 D HA 0.333 4.973 4.640 -0.000 0.000 0.220 39 D C 0.629 176.980 176.300 0.086 0.000 1.039 39 D CA 0.379 54.418 54.000 0.065 0.000 0.866 39 D CB -0.662 40.174 40.800 0.059 0.000 0.913 39 D HN 0.366 nan 8.370 nan 0.000 0.523 40 A N 0.209 123.077 122.820 0.080 0.000 2.548 40 A HA 0.146 4.466 4.320 -0.000 0.000 0.247 40 A C 0.594 178.241 177.584 0.106 0.000 1.067 40 A CA -0.434 51.660 52.037 0.096 0.000 0.757 40 A CB -0.457 18.591 19.000 0.080 0.000 0.996 40 A HN 0.259 nan 8.150 nan 0.000 0.504 41 F N 3.140 123.099 119.950 0.016 0.000 2.365 41 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 41 F C 1.936 177.738 175.800 0.002 0.000 1.090 41 F CA 1.528 59.532 58.000 0.007 0.000 1.408 41 F CB -0.349 38.654 39.000 0.006 0.000 1.060 41 F HN 0.566 nan 8.300 nan 0.000 0.534 42 G N 0.696 109.432 108.800 -0.106 0.000 2.448 42 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 42 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 42 G C 1.779 176.538 174.900 -0.235 0.000 1.127 42 G CA 0.991 45.984 45.100 -0.178 0.000 0.766 42 G HN 0.452 nan 8.290 nan 0.000 0.552 43 L N -0.145 120.971 121.223 -0.179 0.000 2.093 43 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 43 L C 2.749 179.476 176.870 -0.237 0.000 1.085 43 L CA 1.256 55.997 54.840 -0.166 0.000 0.755 43 L CB -0.216 41.784 42.059 -0.098 0.000 0.904 43 L HN 0.211 nan 8.230 nan 0.000 0.435 44 E N 0.703 120.693 120.200 -0.352 0.000 2.072 44 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 44 E C 2.240 178.574 176.600 -0.443 0.000 0.985 44 E CA 1.266 57.436 56.400 -0.384 0.000 0.801 44 E CB 0.050 29.489 29.700 -0.434 0.000 0.750 44 E HN 0.224 nan 8.360 nan 0.000 0.452 45 R N -0.096 120.024 120.500 -0.633 0.000 2.091 45 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 45 R C 2.364 178.520 176.300 -0.239 0.000 1.136 45 R CA 1.333 57.186 56.100 -0.412 0.000 0.959 45 R CB -0.458 29.623 30.300 -0.364 0.000 0.856 45 R HN 0.229 nan 8.270 nan 0.000 0.437 46 A N 1.201 123.886 122.820 -0.226 0.000 1.873 46 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 46 A C 2.100 179.593 177.584 -0.151 0.000 1.186 46 A CA 1.112 53.048 52.037 -0.170 0.000 0.616 46 A CB -0.353 18.546 19.000 -0.168 0.000 0.823 46 A HN 0.200 nan 8.150 nan 0.000 0.442 47 R N -0.575 119.830 120.500 -0.159 0.000 2.091 47 R HA -0.163 4.176 4.340 -0.000 0.000 0.238 47 R C 2.391 178.631 176.300 -0.100 0.000 1.136 47 R CA 1.719 57.744 56.100 -0.126 0.000 0.959 47 R CB -0.343 29.886 30.300 -0.119 0.000 0.856 47 R HN 0.673 nan 8.270 nan 0.000 0.437 48 Q N -0.446 119.290 119.800 -0.107 0.000 2.224 48 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 48 Q C 1.655 177.615 176.000 -0.066 0.000 0.970 48 Q CA 1.239 56.997 55.803 -0.075 0.000 0.865 48 Q CB 0.148 28.845 28.738 -0.069 0.000 0.922 48 Q HN 0.330 nan 8.270 nan 0.000 0.445 49 A N -0.222 122.549 122.820 -0.081 0.000 2.251 49 A HA 0.319 4.639 4.320 -0.000 0.000 0.209 49 A C 1.339 178.886 177.584 -0.062 0.000 1.187 49 A CA 0.632 52.627 52.037 -0.069 0.000 0.823 49 A CB -0.093 18.859 19.000 -0.079 0.000 0.846 49 A HN 0.397 nan 8.150 nan 0.000 0.486 50 G N -0.469 108.291 108.800 -0.067 0.000 2.160 50 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.244 50 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.244 50 G C -0.027 174.834 174.900 -0.065 0.000 1.022 50 G CA 0.375 45.440 45.100 -0.058 0.000 0.741 50 G HN 0.479 nan 8.290 nan 0.000 0.508 51 I N 0.976 121.492 120.570 -0.090 0.000 2.359 51 I HA 0.566 4.736 4.170 -0.000 0.000 0.294 51 I C 1.101 177.132 176.117 -0.144 0.000 0.987 51 I CA -0.637 60.597 61.300 -0.109 0.000 1.225 51 I CB 1.676 39.602 38.000 -0.123 0.000 1.366 51 I HN 0.303 nan 8.210 nan 0.000 0.466 52 A N 4.643 127.373 122.820 -0.150 0.000 2.540 52 A HA 0.395 4.715 4.320 -0.000 0.000 0.239 52 A C 0.347 177.730 177.584 -0.336 0.000 1.061 52 A CA 0.136 52.052 52.037 -0.201 0.000 0.758 52 A CB -0.172 18.783 19.000 -0.076 0.000 0.991 52 A HN 0.780 nan 8.150 nan 0.000 0.502 53 T N 0.357 114.641 114.554 -0.450 0.000 2.907 53 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 53 T C -0.746 173.464 174.700 -0.818 0.000 1.043 53 T CA -0.727 61.078 62.100 -0.491 0.000 1.003 53 T CB 1.360 70.049 68.868 -0.298 0.000 1.084 53 T HN 0.675 nan 8.240 nan 0.000 0.483 54 H N 0.450 119.217 119.070 -0.505 0.000 2.894 54 H HA 0.512 5.068 4.556 0.000 0.000 0.367 54 H C -0.925 174.270 175.328 -0.222 0.000 1.144 54 H CA -0.650 55.132 56.048 -0.444 0.000 1.180 54 H CB 2.518 31.753 29.762 -0.878 0.000 1.758 54 H HN 0.724 nan 8.280 nan 0.000 0.541 55 T N 3.450 118.042 114.554 0.063 0.000 2.848 55 T HA 0.392 4.742 4.350 -0.000 0.000 0.285 55 T C -0.372 174.448 174.700 0.201 0.000 0.995 55 T CA -0.667 61.514 62.100 0.135 0.000 0.970 55 T CB 1.199 70.122 68.868 0.091 0.000 0.976 55 T HN 0.151 nan 8.240 nan 0.000 0.441 56 L N 4.537 125.915 121.223 0.258 0.000 2.342 56 L HA 0.496 4.836 4.340 -0.000 0.000 0.276 56 L C -0.529 176.583 176.870 0.403 0.000 0.997 56 L CA -0.544 54.450 54.840 0.257 0.000 0.838 56 L CB 1.161 43.158 42.059 -0.103 0.000 1.224 56 L HN 0.523 nan 8.230 nan 0.000 0.416 57 I N 2.427 123.242 120.570 0.409 0.000 2.365 57 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 57 I C 1.558 178.005 176.117 0.551 0.000 1.004 57 I CA -0.111 61.418 61.300 0.381 0.000 1.311 57 I CB 1.294 39.425 38.000 0.219 0.000 1.401 57 I HN 0.730 nan 8.210 nan 0.000 0.491 58 A N 5.165 128.262 122.820 0.461 0.000 1.917 58 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 58 A C 2.166 179.973 177.584 0.371 0.000 1.182 58 A CA 2.353 54.642 52.037 0.420 0.000 0.633 58 A CB -0.783 18.292 19.000 0.125 0.000 0.819 58 A HN 0.837 nan 8.150 nan 0.000 0.448 59 S N -0.347 115.487 115.700 0.222 0.000 2.500 59 S HA 0.161 4.630 4.470 -0.000 0.000 0.239 59 S C 1.579 176.233 174.600 0.091 0.000 0.989 59 S CA 1.053 59.335 58.200 0.136 0.000 0.951 59 S CB -0.439 62.812 63.200 0.084 0.000 0.759 59 S HN 0.957 nan 8.310 nan 0.000 0.523 60 A N -0.132 122.739 122.820 0.085 0.000 2.251 60 A HA 0.543 4.863 4.320 -0.000 0.000 0.209 60 A C 0.132 177.397 177.584 -0.531 0.000 1.187 60 A CA -0.230 51.673 52.037 -0.223 0.000 0.823 60 A CB -0.236 18.563 19.000 -0.334 0.000 0.846 60 A HN 0.487 nan 8.150 nan 0.000 0.486 61 F N -1.112 118.909 119.950 0.119 0.000 2.563 61 F HA 0.390 4.917 4.527 -0.000 0.000 0.316 61 F C 0.184 176.044 175.800 0.099 0.000 1.076 61 F CA -1.024 57.049 58.000 0.121 0.000 0.921 61 F CB 1.685 40.809 39.000 0.207 0.000 1.209 61 F HN -0.038 nan 8.300 nan 0.000 0.462 62 D N 0.691 121.231 120.400 0.233 0.000 2.340 62 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 62 D C -0.167 176.219 176.300 0.145 0.000 1.081 62 D CA 0.507 54.596 54.000 0.148 0.000 0.842 62 D CB 0.435 41.289 40.800 0.090 0.000 0.934 62 D HN 0.427 nan 8.370 nan 0.000 0.511 63 S N -1.479 114.337 115.700 0.193 0.000 2.565 63 S HA 0.321 4.791 4.470 -0.000 0.000 0.274 63 S C 0.537 175.221 174.600 0.139 0.000 1.144 63 S CA -0.893 57.387 58.200 0.134 0.000 0.849 63 S CB 1.905 65.169 63.200 0.107 0.000 1.103 63 S HN -0.123 nan 8.310 nan 0.000 0.455 64 R N 0.618 121.162 120.500 0.073 0.000 2.120 64 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 64 R C 1.235 177.579 176.300 0.074 0.000 1.123 64 R CA 1.808 57.928 56.100 0.033 0.000 0.975 64 R CB -0.368 29.924 30.300 -0.013 0.000 0.866 64 R HN 0.691 nan 8.270 nan 0.000 0.446 65 E N 0.947 121.196 120.200 0.081 0.000 2.072 65 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 65 E C 1.960 178.618 176.600 0.097 0.000 0.985 65 E CA 1.451 57.901 56.400 0.084 0.000 0.801 65 E CB -0.277 29.466 29.700 0.071 0.000 0.750 65 E HN 0.340 nan 8.360 nan 0.000 0.452 66 A N 0.044 122.942 122.820 0.130 0.000 1.930 66 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 66 A C 2.127 179.756 177.584 0.075 0.000 1.175 66 A CA 1.413 53.553 52.037 0.171 0.000 0.627 66 A CB -0.830 18.339 19.000 0.283 0.000 0.815 66 A HN 0.377 nan 8.150 nan 0.000 0.443 67 Y N 1.173 121.331 120.300 -0.235 0.000 2.097 67 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 67 Y C 1.783 177.429 175.900 -0.425 0.000 1.152 67 Y CA 2.241 59.844 58.100 -0.829 0.000 1.136 67 Y CB -0.313 37.807 38.460 -0.567 0.000 0.975 67 Y HN 0.349 nan 8.280 nan 0.000 0.498 68 D N -0.477 120.004 120.400 0.134 0.000 2.219 68 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 68 D C 2.254 178.612 176.300 0.096 0.000 0.970 68 D CA 0.935 55.043 54.000 0.180 0.000 0.851 68 D CB -0.301 40.637 40.800 0.231 0.000 0.943 68 D HN 0.340 nan 8.370 nan 0.000 0.488 69 R N 0.628 121.152 120.500 0.039 0.000 2.073 69 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 69 R C 2.039 178.352 176.300 0.022 0.000 1.134 69 R CA 1.536 57.651 56.100 0.024 0.000 0.952 69 R CB -0.007 30.314 30.300 0.035 0.000 0.850 69 R HN 0.111 nan 8.270 nan 0.000 0.433 70 E N 0.153 120.353 120.200 -0.000 0.000 2.106 70 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 70 E C 1.923 178.539 176.600 0.027 0.000 0.984 70 E CA 0.945 57.378 56.400 0.056 0.000 0.806 70 E CB -0.153 29.630 29.700 0.138 0.000 0.750 70 E HN 0.270 nan 8.360 nan 0.000 0.458 71 L N 0.760 121.929 121.223 -0.090 0.000 2.017 71 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 71 L C 2.112 178.965 176.870 -0.029 0.000 1.073 71 L CA 1.684 56.482 54.840 -0.070 0.000 0.745 71 L CB -0.402 41.648 42.059 -0.015 0.000 0.894 71 L HN 0.304 nan 8.230 nan 0.000 0.432 72 I N -1.321 119.270 120.570 0.035 0.000 2.226 72 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 72 I C 2.503 178.577 176.117 -0.073 0.000 1.100 72 I CA 1.492 62.739 61.300 -0.088 0.000 1.374 72 I CB -0.443 37.354 38.000 -0.338 0.000 1.057 72 I HN 0.426 nan 8.210 nan 0.000 0.413 73 H N 1.161 120.173 119.070 -0.097 0.000 2.319 73 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 73 H C 2.136 177.448 175.328 -0.027 0.000 1.092 73 H CA 1.831 57.846 56.048 -0.054 0.000 1.302 73 H CB 0.146 29.895 29.762 -0.021 0.000 1.373 73 H HN 0.172 nan 8.280 nan 0.000 0.497 74 E N 0.211 120.402 120.200 -0.016 0.000 2.072 74 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 74 E C 2.667 179.294 176.600 0.046 0.000 0.982 74 E CA 0.930 57.327 56.400 -0.004 0.000 0.803 74 E CB -0.208 29.613 29.700 0.203 0.000 0.755 74 E HN 0.574 nan 8.360 nan 0.000 0.453 75 I N 1.651 122.120 120.570 -0.168 0.000 2.163 75 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 75 I C 1.673 177.834 176.117 0.073 0.000 1.085 75 I CA 1.252 62.442 61.300 -0.184 0.000 1.347 75 I CB -0.266 37.496 38.000 -0.396 0.000 1.044 75 I HN -0.053 nan 8.210 nan 0.000 0.408 76 D N 0.495 120.910 120.400 0.025 0.000 2.311 76 D HA -0.158 4.482 4.640 -0.000 0.000 0.212 76 D C 2.188 178.456 176.300 -0.054 0.000 0.972 76 D CA 1.026 55.049 54.000 0.038 0.000 0.887 76 D CB -0.160 40.651 40.800 0.018 0.000 0.915 76 D HN 0.349 nan 8.370 nan 0.000 0.497 77 M N -0.897 118.601 119.600 -0.170 0.000 2.358 77 M HA -0.165 4.315 4.480 -0.000 0.000 0.264 77 M C 0.912 176.955 176.300 -0.428 0.000 1.064 77 M CA 1.099 56.193 55.300 -0.343 0.000 1.093 77 M CB -0.096 32.209 32.600 -0.492 0.000 1.401 77 M HN 0.092 nan 8.290 nan 0.000 0.440 78 Y N -0.124 120.191 120.300 0.026 0.000 2.457 78 Y HA 0.432 4.982 4.550 -0.000 0.000 0.263 78 Y C 1.185 177.108 175.900 0.038 0.000 1.164 78 Y CA -0.020 58.107 58.100 0.046 0.000 1.274 78 Y CB -0.336 38.173 38.460 0.081 0.000 1.097 78 Y HN 0.232 nan 8.280 nan 0.000 0.523 79 A N 1.253 124.140 122.820 0.111 0.000 2.312 79 A HA -0.196 4.123 4.320 -0.000 0.000 0.286 79 A C -2.361 175.298 177.584 0.125 0.000 1.425 79 A CA -0.063 52.033 52.037 0.098 0.000 0.748 79 A CB -1.696 17.339 19.000 0.060 0.000 1.126 79 A HN 0.263 nan 8.150 nan 0.000 0.368 80 P HA 0.205 nan 4.420 nan 0.000 0.271 80 P C 0.012 177.386 177.300 0.124 0.000 1.216 80 P CA 0.004 63.169 63.100 0.107 0.000 0.776 80 P CB 0.775 32.499 31.700 0.040 0.000 0.881 81 D N 0.504 120.981 120.400 0.129 0.000 2.355 81 D HA 0.090 4.730 4.640 -0.000 0.000 0.206 81 D C 0.195 176.644 176.300 0.248 0.000 1.010 81 D CA 0.661 54.783 54.000 0.203 0.000 0.875 81 D CB 0.884 41.812 40.800 0.214 0.000 0.966 81 D HN 0.116 nan 8.370 nan 0.000 0.512 82 V N 0.913 120.877 119.914 0.084 0.000 2.891 82 V HA 0.261 4.381 4.120 -0.000 0.000 0.304 82 V C -1.593 174.409 176.094 -0.154 0.000 1.171 82 V CA -0.668 61.568 62.300 -0.107 0.000 0.943 82 V CB 2.477 34.120 31.823 -0.300 0.000 1.037 82 V HN -0.265 nan 8.190 nan 0.000 0.427 83 V N 6.735 126.523 119.914 -0.210 0.000 2.384 83 V HA 0.562 4.682 4.120 -0.000 0.000 0.287 83 V C -0.313 175.659 176.094 -0.203 0.000 1.020 83 V CA -0.544 61.600 62.300 -0.260 0.000 0.850 83 V CB 1.763 33.315 31.823 -0.452 0.000 0.987 83 V HN 0.646 nan 8.190 nan 0.000 0.436 84 V N 6.553 126.348 119.914 -0.198 0.000 2.357 84 V HA 0.424 4.544 4.120 -0.000 0.000 0.284 84 V C -0.085 175.949 176.094 -0.101 0.000 1.018 84 V CA -0.509 61.686 62.300 -0.175 0.000 0.841 84 V CB 1.607 33.241 31.823 -0.315 0.000 0.991 84 V HN 0.640 nan 8.190 nan 0.000 0.437 85 L N 4.686 125.912 121.223 0.005 0.000 2.278 85 L HA 0.688 5.028 4.340 -0.000 0.000 0.287 85 L C 0.481 177.466 176.870 0.191 0.000 1.072 85 L CA -0.187 54.687 54.840 0.057 0.000 0.819 85 L CB 1.114 43.221 42.059 0.081 0.000 1.176 85 L HN 0.733 nan 8.230 nan 0.000 0.435 86 A N 2.795 125.719 122.820 0.173 0.000 2.842 86 A HA 0.600 4.920 4.320 -0.000 0.000 0.339 86 A C 0.777 178.472 177.584 0.186 0.000 1.177 86 A CA 0.115 52.288 52.037 0.228 0.000 0.797 86 A CB 0.521 19.606 19.000 0.143 0.000 1.094 86 A HN 0.978 nan 8.150 nan 0.000 0.474 87 G N 0.190 109.096 108.800 0.176 0.000 2.137 87 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.237 87 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.237 87 G C -0.116 174.884 174.900 0.167 0.000 1.002 87 G CA 0.192 45.376 45.100 0.139 0.000 0.702 87 G HN 1.248 nan 8.290 nan 0.000 0.515 88 F N 1.870 121.837 119.950 0.028 0.000 2.438 88 F HA 0.631 5.157 4.527 -0.000 0.000 0.360 88 F C 0.981 176.775 175.800 -0.009 0.000 1.118 88 F CA -1.270 56.735 58.000 0.008 0.000 1.164 88 F CB 0.513 39.506 39.000 -0.012 0.000 1.131 88 F HN 0.041 nan 8.300 nan 0.000 0.527 89 M N 7.366 126.714 119.600 -0.419 0.000 3.007 89 M HA 0.244 4.724 4.480 -0.000 0.000 0.288 89 M C -0.292 175.718 176.300 -0.483 0.000 1.246 89 M CA 0.269 55.364 55.300 -0.340 0.000 1.040 89 M CB -0.875 31.607 32.600 -0.198 0.000 1.254 89 M HN 0.531 nan 8.290 nan 0.000 0.517 90 R N 0.581 120.631 120.500 -0.751 0.000 2.538 90 R HA 0.551 4.890 4.340 -0.000 0.000 0.292 90 R C -0.924 175.194 176.300 -0.304 0.000 1.008 90 R CA -0.546 55.203 56.100 -0.585 0.000 0.896 90 R CB 1.978 31.793 30.300 -0.810 0.000 1.187 90 R HN 0.267 nan 8.270 nan 0.000 0.440 91 I N 5.335 125.796 120.570 -0.182 0.000 2.752 91 I HA -0.039 4.130 4.170 -0.000 0.000 0.289 91 I C 0.031 176.105 176.117 -0.071 0.000 1.197 91 I CA 0.394 61.644 61.300 -0.083 0.000 1.432 91 I CB 0.454 38.413 38.000 -0.067 0.000 1.359 91 I HN 0.434 nan 8.210 nan 0.000 0.571 92 L N 6.566 127.768 121.223 -0.035 0.000 2.289 92 L HA 0.279 4.619 4.340 -0.000 0.000 0.285 92 L C 0.630 177.516 176.870 0.026 0.000 1.049 92 L CA -0.439 54.341 54.840 -0.099 0.000 0.804 92 L CB 1.453 43.351 42.059 -0.269 0.000 1.195 92 L HN 0.695 nan 8.230 nan 0.000 0.428 93 S N 2.297 118.037 115.700 0.067 0.000 2.589 93 S HA 0.204 4.674 4.470 -0.000 0.000 0.265 93 S C -1.884 172.815 174.600 0.166 0.000 1.342 93 S CA -0.932 57.333 58.200 0.108 0.000 1.005 93 S CB 0.723 63.988 63.200 0.108 0.000 0.909 93 S HN 0.426 nan 8.310 nan 0.000 0.555 94 P HA -0.050 nan 4.420 nan 0.000 0.216 94 P C 1.577 178.957 177.300 0.133 0.000 1.150 94 P CA 1.840 65.011 63.100 0.118 0.000 0.837 94 P CB -0.242 31.504 31.700 0.077 0.000 0.786 95 A N -1.334 121.564 122.820 0.129 0.000 1.933 95 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 95 A C 2.086 179.758 177.584 0.146 0.000 1.175 95 A CA 1.358 53.461 52.037 0.111 0.000 0.628 95 A CB -1.769 17.286 19.000 0.092 0.000 0.814 95 A HN 0.157 nan 8.150 nan 0.000 0.444 96 F N 0.623 120.617 119.950 0.074 0.000 2.113 96 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 96 F C 2.240 178.153 175.800 0.188 0.000 1.103 96 F CA 1.824 59.898 58.000 0.125 0.000 1.248 96 F CB -0.302 38.777 39.000 0.131 0.000 0.999 96 F HN 0.021 nan 8.300 nan 0.000 0.475 97 V N -0.418 119.757 119.914 0.434 0.000 2.332 97 V HA -0.309 3.810 4.120 -0.000 0.000 0.248 97 V C 2.461 178.647 176.094 0.152 0.000 1.055 97 V CA 2.155 64.647 62.300 0.321 0.000 1.038 97 V CB -1.074 30.898 31.823 0.247 0.000 0.651 97 V HN 0.356 nan 8.190 nan 0.000 0.450 98 S N -1.516 114.238 115.700 0.090 0.000 2.368 98 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 98 S C 1.997 176.552 174.600 -0.075 0.000 1.029 98 S CA 1.217 59.425 58.200 0.013 0.000 0.988 98 S CB -0.502 62.705 63.200 0.011 0.000 0.838 98 S HN 0.690 nan 8.310 nan 0.000 0.462 99 H N -0.262 118.659 119.070 -0.248 0.000 2.422 99 H HA -0.084 4.472 4.556 -0.000 0.000 0.298 99 H C 0.219 175.149 175.328 -0.664 0.000 1.098 99 H CA 1.324 57.068 56.048 -0.507 0.000 1.315 99 H CB 0.016 29.331 29.762 -0.744 0.000 1.382 99 H HN 0.433 nan 8.280 nan 0.000 0.523 100 Y N 0.015 120.245 120.300 -0.117 0.000 2.751 100 Y HA 0.408 4.958 4.550 -0.000 0.000 0.289 100 Y C 0.706 176.583 175.900 -0.039 0.000 1.110 100 Y CA -0.067 57.968 58.100 -0.109 0.000 1.251 100 Y CB -0.100 38.255 38.460 -0.175 0.000 1.178 100 Y HN 0.135 nan 8.280 nan 0.000 0.540 101 A N 0.384 123.218 122.820 0.023 0.000 2.548 101 A HA 0.387 4.707 4.320 -0.000 0.000 0.247 101 A C 1.644 179.236 177.584 0.013 0.000 1.067 101 A CA 1.134 53.182 52.037 0.019 0.000 0.757 101 A CB -0.692 18.282 19.000 -0.043 0.000 0.996 101 A HN 1.090 nan 8.150 nan 0.000 0.504 102 G N 2.225 111.030 108.800 0.009 0.000 2.205 102 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.261 102 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.261 102 G C 0.595 175.610 174.900 0.191 0.000 0.980 102 G CA 0.703 45.776 45.100 -0.046 0.000 0.632 102 G HN 1.614 nan 8.290 nan 0.000 0.533 103 R N -1.170 119.457 120.500 0.212 0.000 2.615 103 R HA 0.635 4.975 4.340 -0.000 0.000 0.448 103 R C -0.172 176.156 176.300 0.046 0.000 1.009 103 R CA -0.548 55.645 56.100 0.155 0.000 1.111 103 R CB 0.350 30.783 30.300 0.223 0.000 1.461 103 R HN 0.455 nan 8.270 nan 0.000 0.587 104 L N 1.699 123.015 121.223 0.154 0.000 2.325 104 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 104 L C -1.281 175.645 176.870 0.092 0.000 1.004 104 L CA -0.901 54.000 54.840 0.101 0.000 0.823 104 L CB 1.543 43.722 42.059 0.201 0.000 1.236 104 L HN 0.151 nan 8.230 nan 0.000 0.415 105 L N 4.260 125.457 121.223 -0.043 0.000 2.330 105 L HA 0.655 4.995 4.340 -0.000 0.000 0.271 105 L C -0.595 176.241 176.870 -0.057 0.000 1.013 105 L CA -0.747 54.034 54.840 -0.099 0.000 0.816 105 L CB 2.100 44.094 42.059 -0.109 0.000 1.287 105 L HN 0.694 nan 8.230 nan 0.000 0.435 106 N N 1.229 119.794 118.700 -0.224 0.000 2.329 106 N HA 0.579 5.319 4.740 -0.000 0.000 0.282 106 N C -1.795 173.487 175.510 -0.381 0.000 1.198 106 N CA -0.534 52.374 53.050 -0.235 0.000 0.790 106 N CB 2.354 40.617 38.487 -0.374 0.000 1.579 106 N HN 0.589 nan 8.380 nan 0.000 0.475 107 I N 1.380 121.782 120.570 -0.281 0.000 2.436 107 I HA 0.393 4.562 4.170 -0.000 0.000 0.289 107 I C -1.405 174.678 176.117 -0.056 0.000 1.010 107 I CA -0.712 60.366 61.300 -0.371 0.000 1.098 107 I CB 1.024 38.598 38.000 -0.710 0.000 1.266 107 I HN 0.749 nan 8.210 nan 0.000 0.434 108 H N 8.271 127.296 119.070 -0.075 0.000 2.589 108 H HA 0.498 5.054 4.556 -0.000 0.000 0.335 108 H C -2.426 172.876 175.328 -0.044 0.000 1.019 108 H CA -2.145 53.898 56.048 -0.008 0.000 1.213 108 H CB 2.037 31.846 29.762 0.078 0.000 1.472 108 H HN 0.232 nan 8.280 nan 0.000 0.508 109 P HA 0.073 nan 4.420 nan 0.000 0.225 109 P C -1.099 175.997 177.300 -0.340 0.000 1.768 109 P CA 0.173 63.063 63.100 -0.350 0.000 0.943 109 P CB -0.373 31.163 31.700 -0.274 0.000 1.936 110 S N 0.423 116.034 115.700 -0.149 0.000 2.587 110 S HA 0.375 4.845 4.470 -0.000 0.000 0.269 110 S C -0.884 173.778 174.600 0.102 0.000 1.154 110 S CA -0.933 57.323 58.200 0.094 0.000 0.824 110 S CB 0.728 64.106 63.200 0.297 0.000 1.118 110 S HN 0.013 nan 8.310 nan 0.000 0.462 111 L N 2.487 123.777 121.223 0.112 0.000 2.387 111 L HA 0.349 4.689 4.340 -0.000 0.000 0.267 111 L C -0.121 176.763 176.870 0.023 0.000 1.197 111 L CA -0.507 54.361 54.840 0.047 0.000 1.070 111 L CB -0.287 41.792 42.059 0.034 0.000 1.349 111 L HN 0.555 nan 8.230 nan 0.000 0.422 112 L N 4.733 125.981 121.223 0.042 0.000 2.529 112 L HA 0.008 4.348 4.340 -0.000 0.000 0.287 112 L C -0.741 176.102 176.870 -0.044 0.000 1.241 112 L CA -0.893 53.940 54.840 -0.012 0.000 0.857 112 L CB 0.315 42.349 42.059 -0.043 0.000 1.113 112 L HN 0.374 nan 8.230 nan 0.000 0.504 113 P HA -0.068 nan 4.420 nan 0.000 0.242 113 P C 0.014 177.250 177.300 -0.107 0.000 1.197 113 P CA 0.483 63.530 63.100 -0.088 0.000 0.765 113 P CB 0.161 31.812 31.700 -0.082 0.000 0.936 114 K N 0.361 120.671 120.400 -0.149 0.000 2.326 114 K HA 0.032 4.352 4.320 -0.000 0.000 0.275 114 K C -0.325 176.166 176.600 -0.182 0.000 1.018 114 K CA -0.301 55.792 56.287 -0.323 0.000 0.962 114 K CB -0.285 31.897 32.500 -0.531 0.000 0.953 114 K HN -0.124 nan 8.250 nan 0.000 0.475 115 Y N 1.397 121.728 120.300 0.052 0.000 2.988 115 Y HA -0.171 4.379 4.550 -0.000 0.000 0.193 115 Y C -1.797 174.208 175.900 0.175 0.000 1.388 115 Y CA 0.191 58.342 58.100 0.084 0.000 0.904 115 Y CB -1.927 36.578 38.460 0.075 0.000 1.297 115 Y HN 0.712 nan 8.280 nan 0.000 0.432 116 P HA -0.008 nan 4.420 nan 0.000 0.237 116 P C 1.285 178.600 177.300 0.025 0.000 1.178 116 P CA 1.644 64.718 63.100 -0.044 0.000 0.766 116 P CB 0.424 32.059 31.700 -0.108 0.000 0.876 117 G N 0.150 109.046 108.800 0.161 0.000 3.022 117 G HA2 0.491 4.451 3.960 -0.000 0.000 0.157 117 G HA3 0.491 4.451 3.960 -0.000 0.000 0.157 117 G C -0.176 174.797 174.900 0.122 0.000 1.468 117 G CA -0.544 44.631 45.100 0.126 0.000 1.058 117 G HN 0.042 nan 8.290 nan 0.000 0.581 118 L N -1.164 120.056 121.223 -0.006 0.000 2.400 118 L HA 0.393 4.733 4.340 -0.000 0.000 0.264 118 L C 0.239 176.985 176.870 -0.206 0.000 1.061 118 L CA -0.943 53.763 54.840 -0.223 0.000 0.799 118 L CB 0.711 42.503 42.059 -0.445 0.000 1.240 118 L HN 0.608 nan 8.230 nan 0.000 0.461 119 H N -0.676 118.352 119.070 -0.070 0.000 2.692 119 H HA -0.164 4.392 4.556 -0.000 0.000 0.316 119 H C 1.422 176.630 175.328 -0.199 0.000 1.176 119 H CA 0.731 56.718 56.048 -0.103 0.000 1.142 119 H CB -1.761 27.952 29.762 -0.081 0.000 1.475 119 H HN 0.940 nan 8.280 nan 0.000 0.423 120 T N -3.096 111.322 114.554 -0.226 0.000 2.746 120 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 120 T C 1.723 176.181 174.700 -0.403 0.000 1.039 120 T CA 1.624 63.534 62.100 -0.316 0.000 1.142 120 T CB -0.099 68.594 68.868 -0.293 0.000 0.866 120 T HN 0.623 nan 8.240 nan 0.000 0.444 121 H N 1.191 120.220 119.070 -0.069 0.000 2.353 121 H HA 0.085 4.641 4.556 -0.000 0.000 0.300 121 H C 2.626 177.829 175.328 -0.208 0.000 1.090 121 H CA 1.560 57.533 56.048 -0.123 0.000 1.327 121 H CB -0.397 29.376 29.762 0.017 0.000 1.383 121 H HN 0.390 nan 8.280 nan 0.000 0.508 122 R N 1.236 121.715 120.500 -0.036 0.000 2.083 122 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 122 R C 2.134 178.317 176.300 -0.194 0.000 1.137 122 R CA 1.656 57.708 56.100 -0.079 0.000 0.951 122 R CB 0.023 30.297 30.300 -0.042 0.000 0.851 122 R HN 0.443 nan 8.270 nan 0.000 0.434 123 Q N -0.436 119.161 119.800 -0.338 0.000 2.124 123 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 123 Q C 2.163 177.830 176.000 -0.555 0.000 0.977 123 Q CA 1.486 56.974 55.803 -0.524 0.000 0.850 123 Q CB -0.110 28.069 28.738 -0.932 0.000 0.901 123 Q HN 0.437 nan 8.270 nan 0.000 0.429 124 A N 1.064 123.517 122.820 -0.612 0.000 1.877 124 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 124 A C 2.064 179.534 177.584 -0.191 0.000 1.186 124 A CA 1.280 53.100 52.037 -0.361 0.000 0.620 124 A CB -0.644 17.959 19.000 -0.662 0.000 0.822 124 A HN 0.334 nan 8.150 nan 0.000 0.443 125 L N 0.152 121.266 121.223 -0.182 0.000 2.027 125 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 125 L C 2.210 179.037 176.870 -0.072 0.000 1.074 125 L CA 2.381 57.164 54.840 -0.095 0.000 0.745 125 L CB -0.750 41.267 42.059 -0.069 0.000 0.898 125 L HN 0.504 nan 8.230 nan 0.000 0.433 126 E N -0.494 119.653 120.200 -0.089 0.000 2.153 126 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 126 E C 1.185 177.760 176.600 -0.041 0.000 0.988 126 E CA 1.039 57.401 56.400 -0.063 0.000 0.811 126 E CB -0.212 29.443 29.700 -0.075 0.000 0.746 126 E HN 0.571 nan 8.360 nan 0.000 0.466 127 N N -0.084 118.593 118.700 -0.039 0.000 2.398 127 N HA 0.010 4.750 4.740 -0.000 0.000 0.188 127 N C 0.730 176.248 175.510 0.013 0.000 1.122 127 N CA 0.785 53.840 53.050 0.010 0.000 0.866 127 N CB 0.897 39.429 38.487 0.075 0.000 0.970 127 N HN 0.214 nan 8.380 nan 0.000 0.462 128 G N 1.407 110.203 108.800 -0.007 0.000 2.273 128 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 128 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 128 G C -0.587 174.312 174.900 -0.001 0.000 1.047 128 G CA -0.018 45.079 45.100 -0.005 0.000 0.869 128 G HN 0.222 nan 8.290 nan 0.000 0.502 129 D N -0.518 119.885 120.400 0.006 0.000 2.423 129 D HA 0.228 4.868 4.640 -0.000 0.000 0.238 129 D C 1.292 177.580 176.300 -0.020 0.000 1.142 129 D CA 0.070 54.078 54.000 0.015 0.000 0.884 129 D CB 0.805 41.640 40.800 0.058 0.000 1.199 129 D HN 0.486 nan 8.370 nan 0.000 0.438 130 E N 0.586 120.769 120.200 -0.030 0.000 2.318 130 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 130 E C -0.270 176.272 176.600 -0.095 0.000 0.998 130 E CA 0.324 56.678 56.400 -0.078 0.000 0.859 130 E CB 0.432 30.095 29.700 -0.061 0.000 0.812 130 E HN 0.629 nan 8.360 nan 0.000 0.492 131 E N -1.005 119.179 120.200 -0.026 0.000 2.367 131 E HA 0.444 4.794 4.350 -0.000 0.000 0.273 131 E C -0.887 175.788 176.600 0.124 0.000 0.903 131 E CA -0.936 55.470 56.400 0.009 0.000 0.764 131 E CB 1.653 31.353 29.700 0.000 0.000 1.252 131 E HN 0.020 nan 8.360 nan 0.000 0.446 132 H N 0.020 119.091 119.070 0.002 0.000 2.947 132 H HA 0.854 5.410 4.556 -0.000 0.000 0.290 132 H C -0.595 174.753 175.328 0.033 0.000 1.430 132 H CA 0.268 56.343 56.048 0.046 0.000 1.189 132 H CB 1.896 31.698 29.762 0.066 0.000 1.875 132 H HN 0.918 nan 8.280 nan 0.000 0.568 133 G N -0.663 107.847 108.800 -0.482 0.000 2.336 133 G HA2 0.406 4.366 3.960 -0.000 0.000 0.286 133 G HA3 0.406 4.366 3.960 -0.000 0.000 0.286 133 G C -1.354 173.344 174.900 -0.336 0.000 1.269 133 G CA 0.044 44.958 45.100 -0.310 0.000 0.873 133 G HN 0.685 nan 8.290 nan 0.000 0.494 134 T N -0.997 113.457 114.554 -0.168 0.000 2.883 134 T HA 0.726 5.076 4.350 -0.000 0.000 0.301 134 T C -1.212 173.451 174.700 -0.061 0.000 1.158 134 T CA 0.045 62.068 62.100 -0.128 0.000 1.007 134 T CB 1.633 70.416 68.868 -0.141 0.000 1.186 134 T HN 1.111 nan 8.240 nan 0.000 0.499 135 S N 1.609 117.296 115.700 -0.022 0.000 2.571 135 S HA 0.635 5.105 4.470 -0.000 0.000 0.284 135 S C -0.930 173.663 174.600 -0.012 0.000 1.128 135 S CA -0.652 57.559 58.200 0.018 0.000 0.970 135 S CB 1.707 64.960 63.200 0.088 0.000 1.039 135 S HN 0.650 nan 8.310 nan 0.000 0.485 136 V N 4.184 124.056 119.914 -0.070 0.000 2.427 136 V HA 0.623 4.743 4.120 -0.000 0.000 0.286 136 V C -0.277 175.805 176.094 -0.020 0.000 1.034 136 V CA -0.475 61.712 62.300 -0.189 0.000 0.893 136 V CB 0.938 32.596 31.823 -0.275 0.000 0.982 136 V HN 1.085 nan 8.190 nan 0.000 0.452 137 H N 2.210 121.219 119.070 -0.101 0.000 2.985 137 H HA 0.681 5.237 4.556 -0.000 0.000 0.360 137 H C -1.515 173.796 175.328 -0.029 0.000 1.221 137 H CA -1.045 54.982 56.048 -0.036 0.000 1.121 137 H CB 1.000 30.779 29.762 0.028 0.000 1.854 137 H HN 0.313 nan 8.280 nan 0.000 0.551 138 F N 1.240 121.319 119.950 0.215 0.000 2.412 138 F HA 0.352 4.879 4.527 -0.000 0.000 0.348 138 F C 0.057 176.014 175.800 0.263 0.000 1.102 138 F CA -0.446 57.647 58.000 0.155 0.000 1.196 138 F CB 1.291 40.398 39.000 0.179 0.000 1.144 138 F HN 0.369 nan 8.300 nan 0.000 0.541 139 V N 3.305 123.438 119.914 0.365 0.000 2.406 139 V HA 0.430 4.550 4.120 -0.000 0.000 0.272 139 V C 0.171 176.428 176.094 0.273 0.000 1.043 139 V CA -0.398 62.098 62.300 0.328 0.000 0.915 139 V CB 0.844 32.802 31.823 0.226 0.000 0.988 139 V HN 0.921 nan 8.190 nan 0.000 0.466 140 T N 0.046 114.737 114.554 0.228 0.000 2.858 140 T HA 0.404 4.754 4.350 -0.000 0.000 0.285 140 T C 0.452 175.225 174.700 0.123 0.000 1.052 140 T CA -0.161 62.030 62.100 0.152 0.000 1.009 140 T CB 1.719 70.658 68.868 0.118 0.000 1.241 140 T HN 0.620 nan 8.240 nan 0.000 0.542 141 D N -1.134 119.320 120.400 0.090 0.000 2.349 141 D HA 0.064 4.704 4.640 -0.000 0.000 0.224 141 D C 0.313 176.645 176.300 0.053 0.000 1.029 141 D CA -0.027 54.017 54.000 0.073 0.000 0.879 141 D CB -0.338 40.498 40.800 0.060 0.000 0.906 141 D HN 0.703 nan 8.370 nan 0.000 0.528 142 E N 0.025 120.255 120.200 0.050 0.000 2.422 142 E HA 0.064 4.414 4.350 -0.000 0.000 0.260 142 E C 1.094 177.704 176.600 0.016 0.000 1.108 142 E CA -0.275 56.142 56.400 0.029 0.000 0.943 142 E CB 1.037 30.754 29.700 0.027 0.000 0.961 142 E HN 0.151 nan 8.360 nan 0.000 0.443 143 L N 1.438 122.662 121.223 0.003 0.000 2.201 143 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 143 L C 1.619 178.470 176.870 -0.031 0.000 1.105 143 L CA 0.957 55.792 54.840 -0.008 0.000 0.775 143 L CB -0.457 41.596 42.059 -0.009 0.000 0.913 143 L HN 0.604 nan 8.230 nan 0.000 0.440 144 D N -1.060 119.312 120.400 -0.046 0.000 2.340 144 D HA 0.042 4.682 4.640 -0.000 0.000 0.220 144 D C 1.493 177.704 176.300 -0.149 0.000 1.039 144 D CA 0.799 54.742 54.000 -0.095 0.000 0.866 144 D CB 0.307 41.051 40.800 -0.093 0.000 0.913 144 D HN 0.241 nan 8.370 nan 0.000 0.523 145 G N -1.014 107.739 108.800 -0.079 0.000 2.217 145 G HA2 0.055 4.015 3.960 -0.000 0.000 0.246 145 G HA3 0.055 4.015 3.960 -0.000 0.000 0.246 145 G C 0.738 175.651 174.900 0.022 0.000 0.990 145 G CA 0.079 45.149 45.100 -0.050 0.000 0.627 145 G HN 1.413 nan 8.290 nan 0.000 0.522 146 G N -0.961 107.828 108.800 -0.017 0.000 2.362 146 G HA2 0.477 4.437 3.960 -0.000 0.000 0.656 146 G HA3 0.477 4.437 3.960 -0.000 0.000 0.656 146 G C -2.887 172.071 174.900 0.097 0.000 1.376 146 G CA 0.029 45.203 45.100 0.123 0.000 0.971 146 G HN 0.837 nan 8.290 nan 0.000 0.636 147 P HA 0.369 nan 4.420 nan 0.000 0.271 147 P C 0.394 177.837 177.300 0.239 0.000 1.220 147 P CA 0.024 63.236 63.100 0.187 0.000 0.768 147 P CB 1.236 33.071 31.700 0.223 0.000 0.848 148 V N 5.545 125.545 119.914 0.144 0.000 2.637 148 V HA 0.021 4.141 4.120 -0.000 0.000 0.296 148 V C 1.932 178.130 176.094 0.172 0.000 1.046 148 V CA 0.396 62.787 62.300 0.152 0.000 1.066 148 V CB 0.495 32.365 31.823 0.078 0.000 0.968 148 V HN 0.486 nan 8.190 nan 0.000 0.483 149 I N 3.782 124.452 120.570 0.166 0.000 2.810 149 I HA 0.240 4.410 4.170 -0.000 0.000 0.262 149 I C 0.046 176.318 176.117 0.258 0.000 1.131 149 I CA 0.842 62.265 61.300 0.206 0.000 1.453 149 I CB 0.441 38.516 38.000 0.124 0.000 1.161 149 I HN 0.422 nan 8.210 nan 0.000 0.444 150 L N 0.258 121.587 121.223 0.177 0.000 2.545 150 L HA 0.431 4.771 4.340 -0.000 0.000 0.258 150 L C -1.677 175.244 176.870 0.084 0.000 0.942 150 L CA -0.186 54.765 54.840 0.185 0.000 0.855 150 L CB 1.974 44.151 42.059 0.197 0.000 1.374 150 L HN 0.032 nan 8.230 nan 0.000 0.411 151 Q N 2.497 122.346 119.800 0.082 0.000 2.399 151 Q HA 0.942 5.282 4.340 -0.000 0.000 0.276 151 Q C -1.339 174.676 176.000 0.025 0.000 1.098 151 Q CA -1.001 54.822 55.803 0.033 0.000 0.827 151 Q CB 2.543 31.298 28.738 0.028 0.000 1.386 151 Q HN 0.849 nan 8.270 nan 0.000 0.443 152 A N 1.644 124.458 122.820 -0.009 0.000 2.374 152 A HA 0.619 4.939 4.320 -0.000 0.000 0.305 152 A C -1.232 176.334 177.584 -0.030 0.000 1.053 152 A CA -0.731 51.298 52.037 -0.013 0.000 0.726 152 A CB 1.186 20.168 19.000 -0.031 0.000 1.229 152 A HN 0.588 nan 8.150 nan 0.000 0.431 153 K N 0.567 120.958 120.400 -0.016 0.000 2.156 153 K HA 0.731 5.051 4.320 -0.000 0.000 0.250 153 K C -0.648 175.941 176.600 -0.018 0.000 0.955 153 K CA -0.808 55.468 56.287 -0.019 0.000 0.855 153 K CB 2.352 34.849 32.500 -0.005 0.000 1.101 153 K HN 0.775 nan 8.250 nan 0.000 0.434 154 V N -1.370 118.535 119.914 -0.015 0.000 2.925 154 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 154 V C -2.762 173.319 176.094 -0.023 0.000 1.104 154 V CA -2.497 59.798 62.300 -0.008 0.000 0.954 154 V CB 1.813 33.633 31.823 -0.005 0.000 1.022 154 V HN 0.655 nan 8.190 nan 0.000 0.427 155 P HA 0.438 nan 4.420 nan 0.000 0.276 155 P C -0.956 176.173 177.300 -0.286 0.000 1.244 155 P CA -0.294 62.663 63.100 -0.239 0.000 0.801 155 P CB 1.848 33.344 31.700 -0.339 0.000 1.006 156 V N 2.677 122.347 119.914 -0.406 0.000 2.444 156 V HA 0.380 4.500 4.120 -0.000 0.000 0.294 156 V C -0.229 175.612 176.094 -0.422 0.000 1.022 156 V CA -0.308 61.837 62.300 -0.259 0.000 0.850 156 V CB 0.841 32.603 31.823 -0.101 0.000 0.992 156 V HN 0.376 nan 8.190 nan 0.000 0.426 157 F N 1.691 121.653 119.950 0.021 0.000 2.523 157 F HA 0.681 5.208 4.527 -0.000 0.000 0.329 157 F C 1.418 177.223 175.800 0.008 0.000 1.061 157 F CA -0.129 57.879 58.000 0.013 0.000 0.967 157 F CB 1.768 40.774 39.000 0.011 0.000 1.218 157 F HN 0.537 nan 8.300 nan 0.000 0.480 158 A N 1.712 124.664 122.820 0.220 0.000 1.896 158 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 158 A C 2.248 179.884 177.584 0.086 0.000 1.206 158 A CA 2.458 54.563 52.037 0.114 0.000 0.647 158 A CB -1.573 17.482 19.000 0.092 0.000 0.828 158 A HN 0.994 nan 8.150 nan 0.000 0.455 159 G N -0.603 108.252 108.800 0.092 0.000 2.598 159 G HA2 0.066 4.026 3.960 -0.000 0.000 0.215 159 G HA3 0.066 4.026 3.960 -0.000 0.000 0.215 159 G C -0.013 174.920 174.900 0.056 0.000 1.131 159 G CA 0.426 45.560 45.100 0.056 0.000 0.785 159 G HN 0.485 nan 8.290 nan 0.000 0.539 160 D N 1.073 121.524 120.400 0.086 0.000 2.488 160 D HA 0.219 4.859 4.640 -0.000 0.000 0.238 160 D C 0.962 177.282 176.300 0.033 0.000 1.138 160 D CA 0.386 54.426 54.000 0.068 0.000 0.873 160 D CB 1.345 42.199 40.800 0.089 0.000 1.183 160 D HN 0.312 nan 8.370 nan 0.000 0.458 161 S N 0.565 116.276 115.700 0.019 0.000 2.730 161 S HA 0.179 4.649 4.470 -0.000 0.000 0.284 161 S C 1.088 175.685 174.600 -0.004 0.000 1.153 161 S CA -0.782 57.420 58.200 0.004 0.000 0.995 161 S CB 2.101 65.300 63.200 -0.001 0.000 1.058 161 S HN 0.536 nan 8.310 nan 0.000 0.552 162 E N 0.269 120.463 120.200 -0.010 0.000 2.110 162 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 162 E C 0.764 177.337 176.600 -0.046 0.000 0.988 162 E CA 1.558 57.950 56.400 -0.013 0.000 0.804 162 E CB -0.203 29.497 29.700 0.001 0.000 0.745 162 E HN 0.702 nan 8.360 nan 0.000 0.458 163 D N 0.700 121.077 120.400 -0.039 0.000 2.144 163 D HA -0.143 4.496 4.640 -0.000 0.000 0.200 163 D C 1.484 177.749 176.300 -0.059 0.000 0.978 163 D CA 0.856 54.822 54.000 -0.055 0.000 0.833 163 D CB -0.298 40.482 40.800 -0.033 0.000 0.961 163 D HN 0.213 nan 8.370 nan 0.000 0.470 164 D N 0.381 120.762 120.400 -0.031 0.000 2.092 164 D HA -0.106 4.534 4.640 -0.000 0.000 0.193 164 D C 2.319 178.606 176.300 -0.022 0.000 0.994 164 D CA 0.582 54.574 54.000 -0.014 0.000 0.828 164 D CB -0.260 40.549 40.800 0.015 0.000 0.963 164 D HN 0.268 nan 8.370 nan 0.000 0.450 165 I N 0.870 121.428 120.570 -0.020 0.000 2.226 165 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 165 I C 2.347 178.401 176.117 -0.106 0.000 1.100 165 I CA 1.017 62.319 61.300 0.004 0.000 1.374 165 I CB -0.423 37.617 38.000 0.067 0.000 1.057 165 I HN -0.022 nan 8.210 nan 0.000 0.413 166 T N 0.948 115.328 114.554 -0.291 0.000 2.652 166 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 166 T C 2.079 176.607 174.700 -0.286 0.000 1.039 166 T CA 1.654 63.400 62.100 -0.590 0.000 1.153 166 T CB -0.369 68.192 68.868 -0.512 0.000 0.863 166 T HN 0.489 nan 8.240 nan 0.000 0.428 167 A N 1.356 124.079 122.820 -0.163 0.000 1.933 167 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 167 A C 2.299 179.823 177.584 -0.100 0.000 1.175 167 A CA 1.753 53.727 52.037 -0.105 0.000 0.628 167 A CB -0.582 18.384 19.000 -0.057 0.000 0.814 167 A HN 0.414 nan 8.150 nan 0.000 0.444 168 R N -0.510 119.947 120.500 -0.073 0.000 2.081 168 R HA -0.088 4.251 4.340 -0.000 0.000 0.235 168 R C 1.908 178.161 176.300 -0.077 0.000 1.131 168 R CA 1.696 57.768 56.100 -0.047 0.000 0.960 168 R CB -0.326 29.973 30.300 -0.001 0.000 0.856 168 R HN 0.319 nan 8.270 nan 0.000 0.436 169 V N 1.075 120.932 119.914 -0.095 0.000 2.358 169 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 169 V C 2.243 178.240 176.094 -0.161 0.000 1.047 169 V CA 1.699 63.930 62.300 -0.115 0.000 1.035 169 V CB -0.417 31.356 31.823 -0.083 0.000 0.658 169 V HN 0.438 nan 8.190 nan 0.000 0.452 170 Q N -0.556 119.123 119.800 -0.202 0.000 2.226 170 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 170 Q C 2.296 177.926 176.000 -0.617 0.000 0.975 170 Q CA 1.878 57.466 55.803 -0.358 0.000 0.866 170 Q CB -0.368 28.193 28.738 -0.295 0.000 0.915 170 Q HN 0.596 nan 8.270 nan 0.000 0.440 171 T N 0.930 115.274 114.554 -0.349 0.000 2.788 171 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 171 T C 1.754 176.361 174.700 -0.155 0.000 1.044 171 T CA 0.930 62.891 62.100 -0.231 0.000 1.139 171 T CB -0.007 68.812 68.868 -0.082 0.000 0.867 171 T HN 0.202 nan 8.240 nan 0.000 0.454 172 Q N 1.002 120.721 119.800 -0.135 0.000 2.119 172 Q HA -0.024 4.316 4.340 -0.000 0.000 0.201 172 Q C 2.279 178.230 176.000 -0.082 0.000 0.972 172 Q CA 1.152 56.905 55.803 -0.082 0.000 0.847 172 Q CB -0.288 28.405 28.738 -0.075 0.000 0.903 172 Q HN 0.658 nan 8.270 nan 0.000 0.433 173 E N -0.013 120.106 120.200 -0.135 0.000 2.085 173 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 173 E C 1.826 178.472 176.600 0.077 0.000 0.994 173 E CA 0.967 57.324 56.400 -0.072 0.000 0.801 173 E CB -0.274 29.370 29.700 -0.093 0.000 0.743 173 E HN 0.633 nan 8.360 nan 0.000 0.453 174 H N -0.403 118.681 119.070 0.023 0.000 2.489 174 H HA -0.047 4.509 4.556 -0.000 0.000 0.293 174 H C 1.912 177.245 175.328 0.008 0.000 1.066 174 H CA 0.381 56.445 56.048 0.026 0.000 1.305 174 H CB 0.132 29.903 29.762 0.016 0.000 1.386 174 H HN 0.179 nan 8.280 nan 0.000 0.551 175 A N 1.113 123.993 122.820 0.099 0.000 1.887 175 A HA 0.013 4.333 4.320 -0.000 0.000 0.210 175 A C 2.282 179.856 177.584 -0.016 0.000 1.221 175 A CA 0.555 52.611 52.037 0.031 0.000 0.635 175 A CB -0.367 18.640 19.000 0.012 0.000 0.881 175 A HN 0.439 nan 8.150 nan 0.000 0.456 176 I N -4.389 116.165 120.570 -0.027 0.000 2.617 176 I HA -0.076 4.094 4.170 -0.000 0.000 0.256 176 I C 2.320 178.407 176.117 -0.050 0.000 1.167 176 I CA 1.308 62.556 61.300 -0.086 0.000 1.469 176 I CB -0.416 37.532 38.000 -0.087 0.000 1.098 176 I HN 0.218 nan 8.210 nan 0.000 0.436 177 Y N 2.588 122.821 120.300 -0.112 0.000 2.163 177 Y HA 0.042 4.592 4.550 -0.000 0.000 0.288 177 Y C -0.308 175.503 175.900 -0.149 0.000 1.136 177 Y CA 0.761 58.790 58.100 -0.119 0.000 1.147 177 Y CB -1.865 36.558 38.460 -0.062 0.000 0.987 177 Y HN 0.194 nan 8.280 nan 0.000 0.509 178 P HA -0.158 nan 4.420 nan 0.000 0.218 178 P C 1.916 179.123 177.300 -0.156 0.000 1.149 178 P CA 1.171 64.218 63.100 -0.088 0.000 0.817 178 P CB -0.131 31.531 31.700 -0.062 0.000 0.785 179 L N -0.449 120.638 121.223 -0.227 0.000 2.017 179 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 179 L C 2.136 178.553 176.870 -0.755 0.000 1.073 179 L CA 1.944 56.499 54.840 -0.475 0.000 0.745 179 L CB -1.218 40.517 42.059 -0.540 0.000 0.894 179 L HN -0.183 nan 8.230 nan 0.000 0.432 180 V N -0.143 119.431 119.914 -0.567 0.000 2.343 180 V HA -0.298 3.821 4.120 -0.000 0.000 0.247 180 V C 2.503 178.553 176.094 -0.074 0.000 1.051 180 V CA 2.153 64.226 62.300 -0.379 0.000 1.036 180 V CB -0.475 31.274 31.823 -0.122 0.000 0.654 180 V HN 0.446 nan 8.190 nan 0.000 0.451 181 I N 0.881 121.406 120.570 -0.075 0.000 2.315 181 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 181 I C 2.651 178.815 176.117 0.078 0.000 1.117 181 I CA 1.675 62.968 61.300 -0.012 0.000 1.404 181 I CB -0.450 37.470 38.000 -0.134 0.000 1.071 181 I HN 0.482 nan 8.210 nan 0.000 0.419 182 S N 0.204 115.896 115.700 -0.014 0.000 2.383 182 S HA -0.179 4.290 4.470 -0.000 0.000 0.227 182 S C 1.802 176.524 174.600 0.203 0.000 1.026 182 S CA 0.537 58.765 58.200 0.047 0.000 0.981 182 S CB -0.612 62.571 63.200 -0.028 0.000 0.818 182 S HN 0.445 nan 8.310 nan 0.000 0.472 183 W N 0.998 122.350 121.300 0.087 0.000 2.363 183 W HA 0.135 4.795 4.660 0.000 0.000 0.296 183 W C 2.133 178.731 176.519 0.131 0.000 1.212 183 W CA -0.309 57.086 57.345 0.084 0.000 1.260 183 W CB -1.482 28.024 29.460 0.077 0.000 1.131 183 W HN 0.388 nan 8.180 nan 0.000 0.530 184 F N 1.025 121.142 119.950 0.280 0.000 2.113 184 F HA -0.077 4.450 4.527 -0.000 0.000 0.297 184 F C 2.408 178.298 175.800 0.150 0.000 1.103 184 F CA 2.448 60.576 58.000 0.213 0.000 1.248 184 F CB -0.755 38.346 39.000 0.170 0.000 0.999 184 F HN -0.171 nan 8.300 nan 0.000 0.475 185 A N -0.156 122.831 122.820 0.278 0.000 1.940 185 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 185 A C 1.725 179.341 177.584 0.053 0.000 1.176 185 A CA 2.075 54.200 52.037 0.147 0.000 0.631 185 A CB -0.977 18.107 19.000 0.139 0.000 0.814 185 A HN 0.439 nan 8.150 nan 0.000 0.446 186 D N -1.161 119.289 120.400 0.084 0.000 2.378 186 D HA 0.226 4.866 4.640 -0.000 0.000 0.227 186 D C 1.424 177.728 176.300 0.006 0.000 1.012 186 D CA 1.129 55.163 54.000 0.057 0.000 0.905 186 D CB -0.259 40.604 40.800 0.105 0.000 0.895 186 D HN 0.637 nan 8.370 nan 0.000 0.532 187 G N 1.005 109.774 108.800 -0.051 0.000 2.148 187 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.254 187 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.254 187 G C 1.213 176.082 174.900 -0.051 0.000 0.981 187 G CA 0.369 45.406 45.100 -0.105 0.000 0.670 187 G HN 0.373 nan 8.290 nan 0.000 0.528 188 R N -1.321 119.182 120.500 0.005 0.000 2.173 188 R HA 0.331 4.671 4.340 -0.000 0.000 0.208 188 R C 0.942 177.267 176.300 0.042 0.000 1.035 188 R CA 0.576 56.672 56.100 -0.006 0.000 1.004 188 R CB 0.259 30.523 30.300 -0.059 0.000 0.917 188 R HN 0.411 nan 8.270 nan 0.000 0.462 189 L N 1.350 122.662 121.223 0.149 0.000 2.313 189 L HA 0.370 4.710 4.340 -0.000 0.000 0.283 189 L C -1.086 176.011 176.870 0.378 0.000 1.013 189 L CA -0.110 54.923 54.840 0.322 0.000 0.816 189 L CB 1.205 43.575 42.059 0.519 0.000 1.236 189 L HN -0.163 nan 8.230 nan 0.000 0.419 190 K N 5.160 125.812 120.400 0.420 0.000 2.508 190 K HA 0.514 4.834 4.320 -0.000 0.000 0.260 190 K C -1.488 175.248 176.600 0.227 0.000 0.949 190 K CA -1.001 55.474 56.287 0.314 0.000 0.834 190 K CB 2.433 35.007 32.500 0.123 0.000 1.365 190 K HN 0.458 nan 8.250 nan 0.000 0.437 191 M N 2.738 122.237 119.600 -0.169 0.000 2.268 191 M HA 0.332 4.811 4.480 -0.000 0.000 0.344 191 M C -1.572 174.675 176.300 -0.089 0.000 1.106 191 M CA -0.091 54.955 55.300 -0.423 0.000 1.010 191 M CB 0.814 32.644 32.600 -1.284 0.000 1.649 191 M HN 0.650 nan 8.290 nan 0.000 0.443 192 H N 2.889 121.957 119.070 -0.003 0.000 3.099 192 H HA 0.152 4.708 4.556 -0.000 0.000 0.342 192 H C -0.834 174.550 175.328 0.093 0.000 1.054 192 H CA 0.166 56.199 56.048 -0.025 0.000 1.328 192 H CB 1.198 30.850 29.762 -0.183 0.000 1.876 192 H HN 0.804 nan 8.280 nan 0.000 0.495 193 E N 2.218 122.461 120.200 0.071 0.000 2.320 193 E HA -0.230 4.120 4.350 -0.000 0.000 0.234 193 E C 0.014 176.686 176.600 0.120 0.000 1.183 193 E CA 0.786 57.255 56.400 0.115 0.000 0.713 193 E CB -1.210 28.608 29.700 0.196 0.000 1.226 193 E HN 0.746 nan 8.360 nan 0.000 0.382 194 N N -3.026 115.714 118.700 0.067 0.000 2.714 194 N HA -0.268 4.472 4.740 -0.000 0.000 0.250 194 N C -0.490 175.092 175.510 0.121 0.000 1.117 194 N CA 1.496 54.591 53.050 0.075 0.000 0.719 194 N CB -1.159 37.366 38.487 0.063 0.000 1.081 194 N HN 0.533 nan 8.380 nan 0.000 0.557 195 A N -0.817 122.115 122.820 0.186 0.000 2.401 195 A HA 0.870 5.190 4.320 -0.000 0.000 0.310 195 A C -0.256 177.498 177.584 0.283 0.000 1.075 195 A CA 0.002 52.156 52.037 0.194 0.000 0.746 195 A CB 1.739 20.852 19.000 0.188 0.000 1.277 195 A HN 0.365 nan 8.150 nan 0.000 0.425 196 A N 0.655 123.607 122.820 0.219 0.000 2.290 196 A HA 0.642 4.962 4.320 -0.000 0.000 0.310 196 A C -1.371 176.329 177.584 0.192 0.000 1.202 196 A CA -0.191 52.077 52.037 0.386 0.000 0.837 196 A CB -0.020 19.261 19.000 0.468 0.000 1.139 196 A HN 0.748 nan 8.150 nan 0.000 0.509 197 W N 2.095 123.518 121.300 0.205 0.000 2.538 197 W HA 0.549 5.208 4.660 -0.000 0.000 0.322 197 W C -0.783 175.793 176.519 0.095 0.000 1.028 197 W CA -0.447 56.969 57.345 0.118 0.000 1.228 197 W CB 1.825 31.328 29.460 0.071 0.000 1.356 197 W HN 0.496 nan 8.180 nan 0.000 0.452 198 L N 5.523 126.862 121.223 0.193 0.000 2.319 198 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 198 L C 0.157 177.017 176.870 -0.017 0.000 1.005 198 L CA -0.192 54.650 54.840 0.003 0.000 0.828 198 L CB 0.775 42.708 42.059 -0.210 0.000 1.227 198 L HN 0.566 nan 8.230 nan 0.000 0.415 199 D N 4.233 124.614 120.400 -0.032 0.000 2.870 199 D HA -0.200 4.440 4.640 -0.000 0.000 0.228 199 D C 1.017 177.351 176.300 0.057 0.000 1.147 199 D CA 1.374 55.359 54.000 -0.025 0.000 0.757 199 D CB -1.249 39.502 40.800 -0.082 0.000 1.091 199 D HN 1.252 nan 8.370 nan 0.000 0.429 200 G N -0.759 108.128 108.800 0.144 0.000 2.148 200 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 200 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 200 G C 0.023 175.159 174.900 0.393 0.000 0.981 200 G CA 0.297 45.535 45.100 0.231 0.000 0.670 200 G HN 0.373 nan 8.290 nan 0.000 0.528 201 Q N -0.124 119.847 119.800 0.285 0.000 2.322 201 Q HA 0.359 4.699 4.340 -0.000 0.000 0.265 201 Q C 0.362 176.276 176.000 -0.144 0.000 0.985 201 Q CA -0.772 55.097 55.803 0.109 0.000 0.849 201 Q CB 1.668 30.430 28.738 0.040 0.000 1.274 201 Q HN 0.512 nan 8.270 nan 0.000 0.449 202 R N 3.689 123.793 120.500 -0.660 0.000 2.421 202 R HA 0.171 4.511 4.340 -0.000 0.000 0.305 202 R C -0.442 175.563 176.300 -0.492 0.000 1.039 202 R CA -0.056 55.341 56.100 -1.172 0.000 1.003 202 R CB 0.166 29.658 30.300 -1.346 0.000 0.959 202 R HN 0.537 nan 8.270 nan 0.000 0.427 203 L N 7.366 128.387 121.223 -0.337 0.000 2.397 203 L HA 0.326 4.666 4.340 -0.000 0.000 0.271 203 L C -1.419 175.376 176.870 -0.124 0.000 1.148 203 L CA -1.916 52.847 54.840 -0.128 0.000 0.825 203 L CB 0.788 42.855 42.059 0.013 0.000 1.117 203 L HN 0.593 nan 8.230 nan 0.000 0.456 204 P HA 0.166 nan 4.420 nan 0.000 0.274 204 P C -2.274 175.002 177.300 -0.040 0.000 1.260 204 P CA -1.345 61.709 63.100 -0.076 0.000 0.793 204 P CB -0.010 31.644 31.700 -0.076 0.000 1.048 205 P HA -0.147 nan 4.420 nan 0.000 0.217 205 P C 1.086 178.382 177.300 -0.008 0.000 1.151 205 P CA 1.808 64.895 63.100 -0.021 0.000 0.849 205 P CB -0.032 31.650 31.700 -0.030 0.000 0.787 206 Q N -1.076 118.719 119.800 -0.009 0.000 2.201 206 Q HA 0.358 4.698 4.340 -0.000 0.000 0.217 206 Q C 0.672 176.692 176.000 0.034 0.000 0.860 206 Q CA -0.027 55.779 55.803 0.005 0.000 0.984 206 Q CB 0.276 29.009 28.738 -0.009 0.000 1.095 206 Q HN 0.156 nan 8.270 nan 0.000 0.477 207 G N 1.110 109.941 108.800 0.051 0.000 2.760 207 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.246 207 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.246 207 G C -0.817 174.146 174.900 0.106 0.000 1.359 207 G CA -0.778 44.389 45.100 0.111 0.000 0.861 207 G HN 0.343 nan 8.290 nan 0.000 0.541 208 Y N 1.026 121.380 120.300 0.089 0.000 2.805 208 Y HA 0.355 4.905 4.550 -0.000 0.000 0.331 208 Y C 0.758 176.698 175.900 0.066 0.000 1.241 208 Y CA 1.770 59.913 58.100 0.072 0.000 1.546 208 Y CB -0.051 38.489 38.460 0.134 0.000 1.248 208 Y HN 1.603 nan 8.280 nan 0.000 0.559 209 A N 0.000 122.365 122.820 -0.758 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 51.739 52.037 -0.497 0.000 0.836 209 A CB 0.000 18.868 19.000 -0.220 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486