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 1v40_1_A DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.030 177.300 -0.450 0.000 1.155 2 P CA 0.000 62.901 63.100 -0.331 0.000 0.800 2 P CB 0.000 31.401 31.700 -0.498 0.000 0.726 3 N N 1.009 119.506 118.700 -0.339 0.000 2.422 3 N HA 0.293 5.033 4.740 0.001 0.000 0.264 3 N C -0.958 174.394 175.510 -0.263 0.000 1.063 3 N CA -0.306 52.610 53.050 -0.223 0.000 0.959 3 N CB 0.788 39.212 38.487 -0.106 0.000 1.087 3 N HN 0.339 nan 8.380 nan 0.000 0.483 4 Y N 1.473 121.780 120.300 0.012 0.000 2.331 4 Y HA 0.264 4.814 4.550 0.000 0.000 0.338 4 Y C 0.267 176.206 175.900 0.064 0.000 0.992 4 Y CA -0.762 57.360 58.100 0.038 0.000 1.121 4 Y CB 1.506 39.923 38.460 -0.073 0.000 1.184 4 Y HN 0.295 nan 8.280 nan 0.000 0.469 5 K N 4.770 125.336 120.400 0.278 0.000 2.559 5 K HA 0.396 4.717 4.320 0.001 0.000 0.249 5 K C -1.942 174.825 176.600 0.278 0.000 0.958 5 K CA -0.854 55.572 56.287 0.231 0.000 0.901 5 K CB 0.955 33.534 32.500 0.131 0.000 1.124 5 K HN 0.625 nan 8.250 nan 0.000 0.437 6 L N 3.504 124.939 121.223 0.352 0.000 2.292 6 L HA 0.441 4.781 4.340 0.001 0.000 0.284 6 L C -0.995 176.062 176.870 0.311 0.000 1.065 6 L CA 0.550 55.582 54.840 0.320 0.000 0.806 6 L CB 1.670 43.947 42.059 0.362 0.000 1.175 6 L HN 0.566 nan 8.230 nan 0.000 0.431 7 T N 5.354 120.066 114.554 0.263 0.000 2.792 7 T HA 0.571 4.921 4.350 0.001 0.000 0.280 7 T C -1.460 173.370 174.700 0.216 0.000 0.990 7 T CA -0.127 62.133 62.100 0.268 0.000 0.960 7 T CB 0.815 69.858 68.868 0.291 0.000 0.939 7 T HN 0.556 nan 8.240 nan 0.000 0.439 8 Y N 1.750 122.013 120.300 -0.063 0.000 2.871 8 Y HA 0.553 5.104 4.550 0.001 0.000 0.331 8 Y C -1.593 174.186 175.900 -0.202 0.000 1.378 8 Y CA -2.176 55.797 58.100 -0.210 0.000 1.079 8 Y CB 0.830 39.236 38.460 -0.091 0.000 1.441 8 Y HN 0.624 nan 8.280 nan 0.000 0.446 9 F N 1.483 120.917 119.950 -0.862 0.000 2.375 9 F HA 0.181 4.708 4.527 0.001 0.000 0.313 9 F C 0.781 176.429 175.800 -0.253 0.000 1.176 9 F CA -0.476 57.171 58.000 -0.588 0.000 1.142 9 F CB 0.453 38.996 39.000 -0.761 0.000 1.275 9 F HN 0.469 nan 8.300 nan 0.000 0.544 10 N N 3.082 121.821 118.700 0.065 0.000 3.050 10 N HA 0.195 4.935 4.740 0.001 0.000 0.289 10 N C -1.325 174.222 175.510 0.062 0.000 1.209 10 N CA -0.019 53.069 53.050 0.064 0.000 1.154 10 N CB -0.416 38.084 38.487 0.022 0.000 1.444 10 N HN 0.555 nan 8.380 nan 0.000 0.529 11 M N -1.376 118.305 119.600 0.136 0.000 2.682 11 M HA 0.434 4.915 4.480 0.001 0.000 0.272 11 M C 0.084 176.533 176.300 0.249 0.000 1.232 11 M CA -0.988 54.392 55.300 0.133 0.000 0.849 11 M CB 1.729 34.368 32.600 0.065 0.000 1.695 11 M HN -0.190 nan 8.290 nan 0.000 0.481 12 R N 1.002 121.605 120.500 0.172 0.000 2.064 12 R HA 0.222 4.562 4.340 0.001 0.000 0.228 12 R C 1.371 177.757 176.300 0.142 0.000 1.144 12 R CA 1.839 58.039 56.100 0.167 0.000 0.932 12 R CB -0.916 29.441 30.300 0.096 0.000 0.833 12 R HN 1.053 nan 8.270 nan 0.000 0.429 13 G N 0.959 109.805 108.800 0.077 0.000 2.632 13 G HA2 -0.410 3.550 3.960 0.001 0.000 0.322 13 G HA3 -0.410 3.550 3.960 0.001 0.000 0.322 13 G C 0.551 175.380 174.900 -0.117 0.000 1.326 13 G CA 0.942 46.057 45.100 0.026 0.000 0.986 13 G HN 0.421 nan 8.290 nan 0.000 0.541 14 R N 0.799 121.173 120.500 -0.211 0.000 2.299 14 R HA 0.350 4.690 4.340 0.001 0.000 0.197 14 R C 2.680 178.715 176.300 -0.441 0.000 0.971 14 R CA 1.014 56.953 56.100 -0.269 0.000 1.030 14 R CB -0.122 30.071 30.300 -0.178 0.000 0.932 14 R HN 0.531 nan 8.270 nan 0.000 0.477 15 A N 0.434 122.804 122.820 -0.749 0.000 2.169 15 A HA -0.024 4.297 4.320 0.001 0.000 0.210 15 A C 1.780 179.232 177.584 -0.221 0.000 1.168 15 A CA 0.277 51.988 52.037 -0.543 0.000 0.813 15 A CB 0.138 18.718 19.000 -0.700 0.000 0.861 15 A HN 0.089 nan 8.150 nan 0.000 0.481 16 E N 0.351 120.471 120.200 -0.134 0.000 2.130 16 E HA -0.211 4.139 4.350 0.001 0.000 0.196 16 E C 1.559 178.078 176.600 -0.136 0.000 0.998 16 E CA 1.396 57.778 56.400 -0.030 0.000 0.806 16 E CB -0.363 29.313 29.700 -0.040 0.000 0.738 16 E HN 0.509 nan 8.360 nan 0.000 0.459 17 I N 0.149 120.635 120.570 -0.140 0.000 2.286 17 I HA -0.195 3.975 4.170 0.001 0.000 0.248 17 I C 1.866 177.923 176.117 -0.101 0.000 1.115 17 I CA 1.245 62.511 61.300 -0.057 0.000 1.392 17 I CB -0.158 37.958 38.000 0.193 0.000 1.065 17 I HN 0.204 nan 8.210 nan 0.000 0.418 18 I N -0.023 120.417 120.570 -0.216 0.000 2.286 18 I HA -0.224 3.947 4.170 0.001 0.000 0.245 18 I C 2.534 178.378 176.117 -0.455 0.000 1.104 18 I CA 0.907 61.956 61.300 -0.420 0.000 1.397 18 I CB -0.496 37.256 38.000 -0.414 0.000 1.072 18 I HN 0.142 nan 8.210 nan 0.000 0.417 19 R N -0.124 120.216 120.500 -0.266 0.000 2.081 19 R HA -0.187 4.153 4.340 0.001 0.000 0.235 19 R C 2.345 178.430 176.300 -0.359 0.000 1.131 19 R CA 1.491 57.392 56.100 -0.332 0.000 0.960 19 R CB -0.542 29.600 30.300 -0.263 0.000 0.856 19 R HN 0.283 nan 8.270 nan 0.000 0.436 20 Y N 1.121 121.188 120.300 -0.388 0.000 2.181 20 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 20 Y C 2.233 178.057 175.900 -0.127 0.000 1.146 20 Y CA 0.745 58.655 58.100 -0.316 0.000 1.164 20 Y CB -0.430 37.859 38.460 -0.284 0.000 0.982 20 Y HN -0.029 nan 8.280 nan 0.000 0.515 21 I N -1.444 119.173 120.570 0.078 0.000 2.179 21 I HA -0.358 3.813 4.170 0.001 0.000 0.242 21 I C 2.166 178.269 176.117 -0.023 0.000 1.088 21 I CA 1.497 62.821 61.300 0.040 0.000 1.357 21 I CB -0.607 37.229 38.000 -0.273 0.000 1.051 21 I HN 0.099 nan 8.210 nan 0.000 0.409 22 F N 0.733 120.554 119.950 -0.216 0.000 2.126 22 F HA -0.305 4.222 4.527 0.000 0.000 0.299 22 F C 2.660 178.406 175.800 -0.090 0.000 1.096 22 F CA 0.927 58.775 58.000 -0.253 0.000 1.255 22 F CB -0.347 38.306 39.000 -0.579 0.000 0.997 22 F HN 0.067 nan 8.300 nan 0.000 0.479 23 A N -0.475 122.393 122.820 0.080 0.000 1.858 23 A HA -0.282 4.038 4.320 0.001 0.000 0.216 23 A C 1.905 179.552 177.584 0.106 0.000 1.190 23 A CA 1.628 53.698 52.037 0.056 0.000 0.617 23 A CB -1.473 17.486 19.000 -0.068 0.000 0.827 23 A HN 0.505 nan 8.150 nan 0.000 0.443 24 Y N 0.574 120.900 120.300 0.043 0.000 2.114 24 Y HA -0.173 4.377 4.550 0.000 0.000 0.282 24 Y C 1.836 177.789 175.900 0.088 0.000 1.165 24 Y CA 2.070 60.237 58.100 0.111 0.000 1.148 24 Y CB -0.300 38.335 38.460 0.293 0.000 0.972 24 Y HN 0.202 nan 8.280 nan 0.000 0.504 25 L N 0.274 121.566 121.223 0.115 0.000 2.610 25 L HA -0.054 4.286 4.340 0.001 0.000 0.232 25 L C 0.463 177.336 176.870 0.004 0.000 1.149 25 L CA 1.091 55.944 54.840 0.021 0.000 0.872 25 L CB -0.533 41.579 42.059 0.088 0.000 0.992 25 L HN 0.235 nan 8.230 nan 0.000 0.447 26 D N 1.098 121.513 120.400 0.024 0.000 2.705 26 D HA -0.219 4.421 4.640 0.001 0.000 0.240 26 D C -0.393 175.947 176.300 0.067 0.000 1.137 26 D CA 0.558 54.578 54.000 0.034 0.000 0.677 26 D CB -1.047 39.747 40.800 -0.010 0.000 1.049 26 D HN 0.242 nan 8.370 nan 0.000 0.427 27 I N 1.461 122.101 120.570 0.116 0.000 2.362 27 I HA 0.169 4.339 4.170 0.001 0.000 0.289 27 I C 0.727 176.880 176.117 0.059 0.000 0.994 27 I CA -0.953 60.413 61.300 0.109 0.000 1.158 27 I CB 1.520 39.630 38.000 0.184 0.000 1.315 27 I HN -0.084 nan 8.210 nan 0.000 0.451 28 Q N 6.352 126.178 119.800 0.043 0.000 2.314 28 Q HA 0.309 4.649 4.340 0.001 0.000 0.258 28 Q C -1.083 174.908 176.000 -0.015 0.000 0.954 28 Q CA 0.120 55.924 55.803 0.001 0.000 0.890 28 Q CB 1.473 30.205 28.738 -0.010 0.000 1.210 28 Q HN 0.612 nan 8.270 nan 0.000 0.410 29 Y N -2.302 117.833 120.300 -0.275 0.000 2.638 29 Y HA 0.428 4.978 4.550 0.001 0.000 0.335 29 Y C -0.838 174.984 175.900 -0.130 0.000 1.155 29 Y CA -1.284 56.640 58.100 -0.294 0.000 1.046 29 Y CB 1.249 39.235 38.460 -0.790 0.000 1.303 29 Y HN 0.491 nan 8.280 nan 0.000 0.460 30 E N 1.703 121.862 120.200 -0.068 0.000 2.152 30 E HA 0.079 4.430 4.350 0.001 0.000 0.285 30 E C -1.189 175.435 176.600 0.039 0.000 1.043 30 E CA -0.467 55.890 56.400 -0.073 0.000 0.839 30 E CB 0.585 30.305 29.700 0.032 0.000 1.069 30 E HN 0.655 nan 8.360 nan 0.000 0.399 31 D N 3.875 124.215 120.400 -0.100 0.000 2.619 31 D HA 0.016 4.656 4.640 0.001 0.000 0.224 31 D C -0.837 175.593 176.300 0.216 0.000 1.133 31 D CA -0.345 53.742 54.000 0.145 0.000 1.017 31 D CB -0.357 40.492 40.800 0.081 0.000 1.077 31 D HN 0.419 nan 8.370 nan 0.000 0.503 32 H N 2.536 121.697 119.070 0.151 0.000 3.017 32 H HA 0.262 4.819 4.556 0.001 0.000 0.276 32 H C -0.305 175.113 175.328 0.150 0.000 1.062 32 H CA 0.053 56.179 56.048 0.129 0.000 1.486 32 H CB 0.129 29.963 29.762 0.119 0.000 1.507 32 H HN 0.124 nan 8.280 nan 0.000 0.508 33 R N 6.123 126.487 120.500 -0.226 0.000 2.387 33 R HA 0.362 4.702 4.340 0.001 0.000 0.314 33 R C -0.171 175.945 176.300 -0.307 0.000 0.958 33 R CA -0.833 55.166 56.100 -0.169 0.000 0.846 33 R CB 1.339 31.641 30.300 0.003 0.000 1.147 33 R HN 0.667 nan 8.270 nan 0.000 0.447 34 I N -1.646 118.801 120.570 -0.205 0.000 2.707 34 I HA 0.523 4.694 4.170 0.001 0.000 0.309 34 I C -0.145 176.021 176.117 0.082 0.000 1.001 34 I CA -1.030 60.227 61.300 -0.071 0.000 1.129 34 I CB 1.719 39.735 38.000 0.026 0.000 1.308 34 I HN 0.299 nan 8.210 nan 0.000 0.466 35 E N 2.454 122.705 120.200 0.085 0.000 2.239 35 E HA 0.222 4.572 4.350 0.001 0.000 0.261 35 E C 0.503 177.163 176.600 0.100 0.000 1.016 35 E CA -0.743 55.685 56.400 0.047 0.000 0.882 35 E CB 0.971 30.685 29.700 0.024 0.000 1.190 35 E HN 0.585 nan 8.360 nan 0.000 0.415 36 Q N 0.416 120.208 119.800 -0.013 0.000 2.112 36 Q HA -0.157 4.184 4.340 0.001 0.000 0.206 36 Q C 1.711 177.808 176.000 0.161 0.000 0.987 36 Q CA 1.798 57.626 55.803 0.042 0.000 0.858 36 Q CB -0.507 28.191 28.738 -0.067 0.000 0.905 36 Q HN 0.608 nan 8.270 nan 0.000 0.420 37 A N 1.224 124.106 122.820 0.103 0.000 2.178 37 A HA -0.154 4.166 4.320 0.001 0.000 0.218 37 A C 1.254 178.920 177.584 0.137 0.000 1.157 37 A CA 1.459 53.557 52.037 0.103 0.000 0.689 37 A CB -0.105 18.934 19.000 0.064 0.000 0.787 37 A HN 0.225 nan 8.150 nan 0.000 0.465 38 D N -1.826 118.688 120.400 0.191 0.000 2.324 38 D HA -0.077 4.563 4.640 0.001 0.000 0.212 38 D C 1.595 178.078 176.300 0.305 0.000 0.984 38 D CA 0.029 54.156 54.000 0.212 0.000 0.885 38 D CB -0.643 40.280 40.800 0.205 0.000 0.996 38 D HN 0.720 nan 8.370 nan 0.000 0.505 39 W N 2.152 123.529 121.300 0.129 0.000 2.289 39 W HA -0.218 4.442 4.660 0.000 0.000 0.331 39 W C -1.109 175.463 176.519 0.088 0.000 1.283 39 W CA 1.345 58.773 57.345 0.138 0.000 1.252 39 W CB -1.121 28.480 29.460 0.236 0.000 1.153 39 W HN 0.022 nan 8.180 nan 0.000 0.467 40 P HA -0.296 nan 4.420 nan 0.000 0.216 40 P C 1.123 178.293 177.300 -0.217 0.000 1.167 40 P CA 2.937 65.917 63.100 -0.201 0.000 0.933 40 P CB -0.406 31.268 31.700 -0.043 0.000 0.793 41 E N -1.358 118.793 120.200 -0.083 0.000 2.118 41 E HA -0.156 4.195 4.350 0.001 0.000 0.195 41 E C 1.932 178.480 176.600 -0.086 0.000 0.992 41 E CA 0.941 57.302 56.400 -0.066 0.000 0.804 41 E CB -0.728 28.969 29.700 -0.004 0.000 0.741 41 E HN 0.098 nan 8.360 nan 0.000 0.458 42 I N 0.696 121.231 120.570 -0.057 0.000 2.163 42 I HA -0.236 3.934 4.170 0.001 0.000 0.240 42 I C 2.315 178.302 176.117 -0.216 0.000 1.081 42 I CA 1.273 62.565 61.300 -0.013 0.000 1.353 42 I CB -1.096 37.050 38.000 0.243 0.000 1.054 42 I HN 0.167 nan 8.210 nan 0.000 0.407 43 K N 1.162 121.139 120.400 -0.706 0.000 2.089 43 K HA -0.205 4.116 4.320 0.001 0.000 0.210 43 K C 2.150 178.509 176.600 -0.402 0.000 1.048 43 K CA 2.089 57.818 56.287 -0.930 0.000 0.926 43 K CB 0.020 31.635 32.500 -1.475 0.000 0.714 43 K HN 0.166 nan 8.250 nan 0.000 0.448 44 S N -0.090 115.424 115.700 -0.310 0.000 2.440 44 S HA -0.114 4.356 4.470 0.001 0.000 0.238 44 S C 1.513 176.031 174.600 -0.136 0.000 1.010 44 S CA 1.664 59.752 58.200 -0.188 0.000 0.972 44 S CB -0.261 62.852 63.200 -0.145 0.000 0.774 44 S HN 0.651 nan 8.310 nan 0.000 0.501 45 T N -0.409 114.075 114.554 -0.117 0.000 3.223 45 T HA 0.495 4.846 4.350 0.001 0.000 0.259 45 T C 0.054 174.721 174.700 -0.054 0.000 1.015 45 T CA -0.321 61.737 62.100 -0.070 0.000 0.908 45 T CB -0.413 68.435 68.868 -0.034 0.000 1.054 45 T HN 0.097 nan 8.240 nan 0.000 0.567 46 L N 2.001 123.178 121.223 -0.077 0.000 2.342 46 L HA 0.448 4.788 4.340 0.001 0.000 0.271 46 L C -0.973 175.821 176.870 -0.127 0.000 1.008 46 L CA -2.720 52.095 54.840 -0.042 0.000 0.818 46 L CB 2.134 44.220 42.059 0.046 0.000 1.296 46 L HN -0.110 nan 8.230 nan 0.000 0.427 47 P HA -0.205 nan 4.420 nan 0.000 0.214 47 P C 0.566 177.443 177.300 -0.705 0.000 1.169 47 P CA 1.899 64.748 63.100 -0.419 0.000 0.908 47 P CB 0.145 31.643 31.700 -0.336 0.000 0.791 48 F N -1.558 118.288 119.950 -0.173 0.000 2.850 48 F HA 0.489 5.016 4.527 0.000 0.000 0.329 48 F C 1.418 177.223 175.800 0.008 0.000 1.182 48 F CA -0.079 57.874 58.000 -0.078 0.000 1.270 48 F CB -0.064 38.890 39.000 -0.076 0.000 0.979 48 F HN 0.041 nan 8.300 nan 0.000 0.506 49 G N 1.037 109.888 108.800 0.084 0.000 2.296 49 G HA2 -0.281 3.679 3.960 0.001 0.000 0.282 49 G HA3 -0.281 3.679 3.960 0.001 0.000 0.282 49 G C 0.161 175.262 174.900 0.334 0.000 1.014 49 G CA 0.331 45.494 45.100 0.105 0.000 0.812 49 G HN 0.171 nan 8.290 nan 0.000 0.508 50 K N -0.374 120.244 120.400 0.363 0.000 2.443 50 K HA 0.763 5.083 4.320 0.001 0.000 0.251 50 K C 0.488 177.274 176.600 0.310 0.000 0.972 50 K CA -0.859 55.657 56.287 0.381 0.000 0.833 50 K CB 2.236 34.902 32.500 0.276 0.000 1.317 50 K HN 0.492 nan 8.250 nan 0.000 0.441 51 I N -1.423 119.227 120.570 0.135 0.000 2.957 51 I HA 0.599 4.770 4.170 0.001 0.000 0.310 51 I C -2.363 173.838 176.117 0.141 0.000 1.063 51 I CA -2.570 58.775 61.300 0.075 0.000 1.033 51 I CB 2.074 39.950 38.000 -0.205 0.000 1.230 51 I HN 0.283 nan 8.210 nan 0.000 0.447 52 P HA 0.372 nan 4.420 nan 0.000 0.274 52 P C -0.923 176.432 177.300 0.091 0.000 1.237 52 P CA -0.040 63.103 63.100 0.073 0.000 0.793 52 P CB 1.378 32.963 31.700 -0.191 0.000 0.977 53 I N -1.447 119.197 120.570 0.123 0.000 2.934 53 I HA 0.676 4.847 4.170 0.001 0.000 0.306 53 I C -1.286 174.909 176.117 0.130 0.000 1.110 53 I CA -1.569 59.816 61.300 0.141 0.000 1.019 53 I CB 2.225 40.327 38.000 0.170 0.000 1.227 53 I HN 0.103 nan 8.210 nan 0.000 0.434 54 L N 2.902 124.198 121.223 0.122 0.000 2.406 54 L HA 0.526 4.867 4.340 0.001 0.000 0.272 54 L C -0.922 176.046 176.870 0.162 0.000 0.980 54 L CA 0.080 55.014 54.840 0.158 0.000 0.831 54 L CB 1.840 43.980 42.059 0.135 0.000 1.253 54 L HN 0.676 nan 8.230 nan 0.000 0.406 55 E N 3.979 124.288 120.200 0.183 0.000 2.174 55 E HA 0.480 4.830 4.350 0.001 0.000 0.282 55 E C -1.127 175.570 176.600 0.161 0.000 0.992 55 E CA -0.591 55.891 56.400 0.137 0.000 0.803 55 E CB 1.983 31.744 29.700 0.101 0.000 1.090 55 E HN 0.408 nan 8.360 nan 0.000 0.396 56 V N 4.346 124.324 119.914 0.106 0.000 2.304 56 V HA 0.071 4.191 4.120 0.001 0.000 0.278 56 V C -0.419 175.655 176.094 -0.034 0.000 1.018 56 V CA -0.654 61.669 62.300 0.040 0.000 0.814 56 V CB 0.957 32.852 31.823 0.120 0.000 1.021 56 V HN 0.775 nan 8.190 nan 0.000 0.440 57 D N 4.600 124.949 120.400 -0.084 0.000 2.689 57 D HA -0.193 4.447 4.640 0.001 0.000 0.237 57 D C 1.374 177.658 176.300 -0.027 0.000 1.148 57 D CA 1.822 55.783 54.000 -0.065 0.000 0.656 57 D CB -1.067 39.690 40.800 -0.071 0.000 1.050 57 D HN 1.279 nan 8.370 nan 0.000 0.426 58 G N -1.532 107.262 108.800 -0.010 0.000 2.253 58 G HA2 -0.331 3.629 3.960 0.001 0.000 0.251 58 G HA3 -0.331 3.629 3.960 0.001 0.000 0.251 58 G C 0.389 175.296 174.900 0.010 0.000 0.998 58 G CA 0.315 45.416 45.100 0.001 0.000 0.621 58 G HN 0.491 nan 8.290 nan 0.000 0.524 59 L N 2.089 123.319 121.223 0.012 0.000 2.290 59 L HA 0.465 4.806 4.340 0.001 0.000 0.284 59 L C 0.409 177.298 176.870 0.031 0.000 1.078 59 L CA -0.404 54.445 54.840 0.015 0.000 0.815 59 L CB 1.389 43.451 42.059 0.005 0.000 1.162 59 L HN 0.065 nan 8.230 nan 0.000 0.435 60 T N 5.036 119.613 114.554 0.038 0.000 2.780 60 T HA 0.514 4.865 4.350 0.001 0.000 0.294 60 T C 0.007 174.754 174.700 0.079 0.000 0.949 60 T CA -0.286 61.853 62.100 0.064 0.000 1.074 60 T CB 0.590 69.498 68.868 0.066 0.000 0.910 60 T HN 0.284 nan 8.240 nan 0.000 0.501 61 L N 4.947 126.217 121.223 0.078 0.000 2.346 61 L HA 0.630 4.970 4.340 0.001 0.000 0.274 61 L C 0.318 177.274 176.870 0.143 0.000 1.007 61 L CA -1.157 53.715 54.840 0.053 0.000 0.818 61 L CB 1.518 43.520 42.059 -0.096 0.000 1.284 61 L HN 0.761 nan 8.230 nan 0.000 0.424 62 H N 1.696 120.770 119.070 0.007 0.000 2.906 62 H HA 0.501 5.057 4.556 0.000 0.000 0.337 62 H C -1.323 173.997 175.328 -0.014 0.000 1.257 62 H CA -0.856 55.211 56.048 0.031 0.000 1.192 62 H CB 1.747 31.575 29.762 0.110 0.000 1.912 62 H HN 0.505 nan 8.280 nan 0.000 0.573 63 Q N 0.530 120.302 119.800 -0.047 0.000 2.584 63 Q HA -0.142 4.198 4.340 0.001 0.000 0.235 63 Q C 1.205 177.132 176.000 -0.122 0.000 1.360 63 Q CA 0.807 56.537 55.803 -0.121 0.000 0.626 63 Q CB -0.943 27.626 28.738 -0.281 0.000 0.753 63 Q HN 1.041 nan 8.270 nan 0.000 0.316 64 S N 1.843 117.490 115.700 -0.088 0.000 2.372 64 S HA -0.209 4.262 4.470 0.001 0.000 0.227 64 S C 1.691 176.203 174.600 -0.146 0.000 1.044 64 S CA 1.770 59.896 58.200 -0.123 0.000 1.050 64 S CB -0.133 63.002 63.200 -0.108 0.000 0.901 64 S HN 0.626 nan 8.310 nan 0.000 0.447 65 L N 1.210 122.369 121.223 -0.107 0.000 2.156 65 L HA 0.086 4.426 4.340 0.001 0.000 0.208 65 L C 3.214 180.000 176.870 -0.140 0.000 1.095 65 L CA 0.937 55.724 54.840 -0.089 0.000 0.770 65 L CB -0.949 41.103 42.059 -0.013 0.000 0.914 65 L HN 0.477 nan 8.230 nan 0.000 0.439 66 A N 0.636 123.370 122.820 -0.143 0.000 1.902 66 A HA -0.158 4.162 4.320 0.001 0.000 0.217 66 A C 2.220 179.701 177.584 -0.172 0.000 1.181 66 A CA 1.426 53.371 52.037 -0.153 0.000 0.623 66 A CB -0.546 18.333 19.000 -0.202 0.000 0.818 66 A HN 0.322 nan 8.150 nan 0.000 0.443 67 I N -0.364 120.088 120.570 -0.196 0.000 2.202 67 I HA -0.243 3.927 4.170 0.001 0.000 0.242 67 I C 2.985 178.935 176.117 -0.278 0.000 1.091 67 I CA 0.980 62.172 61.300 -0.180 0.000 1.368 67 I CB -0.348 37.545 38.000 -0.179 0.000 1.058 67 I HN 0.347 nan 8.210 nan 0.000 0.410 68 A N 0.721 123.284 122.820 -0.429 0.000 1.908 68 A HA -0.269 4.052 4.320 0.001 0.000 0.218 68 A C 2.429 179.419 177.584 -0.989 0.000 1.181 68 A CA 1.940 53.537 52.037 -0.734 0.000 0.627 68 A CB -0.675 17.830 19.000 -0.826 0.000 0.818 68 A HN 0.359 nan 8.150 nan 0.000 0.445 69 R N -2.101 117.928 120.500 -0.785 0.000 2.075 69 R HA -0.168 4.172 4.340 0.001 0.000 0.232 69 R C 2.088 178.195 176.300 -0.322 0.000 1.126 69 R CA 1.721 57.487 56.100 -0.557 0.000 0.963 69 R CB -0.503 29.698 30.300 -0.165 0.000 0.858 69 R HN 0.618 nan 8.270 nan 0.000 0.435 70 Y N 1.192 121.293 120.300 -0.332 0.000 2.128 70 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 70 Y C 1.696 177.449 175.900 -0.244 0.000 1.154 70 Y CA 1.815 59.778 58.100 -0.227 0.000 1.149 70 Y CB -0.294 38.059 38.460 -0.179 0.000 0.976 70 Y HN 0.047 nan 8.280 nan 0.000 0.505 71 L N -0.364 120.599 121.223 -0.433 0.000 2.217 71 L HA -0.126 4.214 4.340 0.001 0.000 0.211 71 L C 2.236 178.834 176.870 -0.453 0.000 1.107 71 L CA 1.647 56.169 54.840 -0.530 0.000 0.783 71 L CB -0.763 40.950 42.059 -0.577 0.000 0.919 71 L HN 0.393 nan 8.230 nan 0.000 0.442 72 T N -4.202 110.067 114.554 -0.475 0.000 3.081 72 T HA 0.060 4.410 4.350 0.001 0.000 0.250 72 T C 0.808 175.363 174.700 -0.242 0.000 1.100 72 T CA -0.280 61.594 62.100 -0.376 0.000 1.038 72 T CB 0.012 68.549 68.868 -0.552 0.000 0.962 72 T HN -0.035 nan 8.240 nan 0.000 0.516 73 K N 2.410 122.663 120.400 -0.246 0.000 2.436 73 K HA 0.192 4.512 4.320 0.001 0.000 0.275 73 K C 0.459 176.980 176.600 -0.133 0.000 0.999 73 K CA 0.208 56.403 56.287 -0.154 0.000 0.980 73 K CB 0.091 32.504 32.500 -0.146 0.000 0.919 73 K HN 0.116 nan 8.250 nan 0.000 0.484 74 N N -0.079 118.572 118.700 -0.082 0.000 2.753 74 N HA -0.194 4.546 4.740 0.001 0.000 0.251 74 N C -0.427 175.050 175.510 -0.055 0.000 1.097 74 N CA 1.655 54.668 53.050 -0.062 0.000 0.786 74 N CB -1.742 36.706 38.487 -0.066 0.000 1.137 74 N HN 0.826 nan 8.380 nan 0.000 0.566 75 T N -3.123 111.395 114.554 -0.059 0.000 2.883 75 T HA 0.424 4.774 4.350 0.001 0.000 0.284 75 T C 0.838 175.526 174.700 -0.020 0.000 1.041 75 T CA -0.224 61.856 62.100 -0.033 0.000 1.007 75 T CB 1.996 70.843 68.868 -0.036 0.000 1.220 75 T HN 0.026 nan 8.240 nan 0.000 0.552 76 D N -0.011 120.397 120.400 0.013 0.000 2.349 76 D HA 0.004 4.645 4.640 0.001 0.000 0.224 76 D C 1.334 177.588 176.300 -0.076 0.000 1.029 76 D CA 0.174 54.170 54.000 -0.007 0.000 0.879 76 D CB -0.202 40.620 40.800 0.037 0.000 0.906 76 D HN 0.514 nan 8.370 nan 0.000 0.528 77 L N -0.164 121.001 121.223 -0.097 0.000 2.585 77 L HA 0.293 4.633 4.340 0.001 0.000 0.226 77 L C 2.382 179.250 176.870 -0.005 0.000 1.113 77 L CA 0.239 54.967 54.840 -0.187 0.000 0.876 77 L CB 0.156 42.038 42.059 -0.294 0.000 1.072 77 L HN 0.005 nan 8.230 nan 0.000 0.468 78 A N 0.303 123.128 122.820 0.008 0.000 1.930 78 A HA 0.409 4.730 4.320 0.001 0.000 0.215 78 A C 1.195 178.809 177.584 0.050 0.000 1.176 78 A CA 1.027 53.113 52.037 0.082 0.000 0.632 78 A CB -0.152 18.859 19.000 0.017 0.000 0.819 78 A HN 0.402 nan 8.150 nan 0.000 0.445 79 G N -1.563 107.232 108.800 -0.008 0.000 2.627 79 G HA2 -0.038 3.923 3.960 0.001 0.000 0.680 79 G HA3 -0.038 3.923 3.960 0.001 0.000 0.680 79 G C -0.275 174.617 174.900 -0.014 0.000 1.341 79 G CA -0.135 44.956 45.100 -0.016 0.000 0.835 79 G HN 0.239 nan 8.290 nan 0.000 0.643 80 N N -0.647 118.046 118.700 -0.011 0.000 2.463 80 N HA 0.178 4.918 4.740 0.001 0.000 0.181 80 N C 1.055 176.561 175.510 -0.006 0.000 1.078 80 N CA 1.068 54.113 53.050 -0.008 0.000 0.902 80 N CB 0.385 38.870 38.487 -0.004 0.000 0.970 80 N HN 0.909 nan 8.380 nan 0.000 0.451 81 T N -3.455 111.094 114.554 -0.008 0.000 2.841 81 T HA 0.285 4.636 4.350 0.001 0.000 0.296 81 T C 0.415 175.098 174.700 -0.028 0.000 1.166 81 T CA -0.850 61.241 62.100 -0.014 0.000 1.007 81 T CB 1.995 70.857 68.868 -0.010 0.000 1.253 81 T HN -0.147 nan 8.240 nan 0.000 0.511 82 E N -0.034 120.145 120.200 -0.035 0.000 2.106 82 E HA -0.098 4.252 4.350 0.001 0.000 0.192 82 E C 1.876 178.422 176.600 -0.089 0.000 0.984 82 E CA 0.979 57.350 56.400 -0.048 0.000 0.806 82 E CB -0.141 29.535 29.700 -0.040 0.000 0.750 82 E HN 0.464 nan 8.360 nan 0.000 0.458 83 M N 0.563 120.100 119.600 -0.105 0.000 2.117 83 M HA -0.158 4.323 4.480 0.001 0.000 0.262 83 M C 1.926 178.032 176.300 -0.325 0.000 1.065 83 M CA 1.559 56.735 55.300 -0.208 0.000 1.114 83 M CB -0.672 31.847 32.600 -0.135 0.000 1.361 83 M HN 0.096 nan 8.290 nan 0.000 0.408 84 E N -0.319 119.810 120.200 -0.117 0.000 2.150 84 E HA -0.204 4.146 4.350 0.001 0.000 0.193 84 E C 2.050 178.629 176.600 -0.035 0.000 0.985 84 E CA 0.878 57.277 56.400 -0.001 0.000 0.814 84 E CB -0.051 29.679 29.700 0.050 0.000 0.752 84 E HN 0.564 nan 8.360 nan 0.000 0.466 85 Q N -0.263 119.501 119.800 -0.061 0.000 2.167 85 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 85 Q C 2.274 178.233 176.000 -0.068 0.000 0.970 85 Q CA 1.082 56.863 55.803 -0.036 0.000 0.855 85 Q CB -0.153 28.575 28.738 -0.016 0.000 0.911 85 Q HN 0.322 nan 8.270 nan 0.000 0.438 86 C N 0.204 119.421 119.300 -0.138 0.000 2.446 86 C HA -0.139 4.322 4.460 0.001 0.000 0.277 86 C C 2.416 177.335 174.990 -0.119 0.000 1.275 86 C CA 0.654 59.580 59.018 -0.154 0.000 1.727 86 C CB -0.813 26.791 27.740 -0.227 0.000 2.010 86 C HN 0.550 nan 8.230 nan 0.000 0.486 87 H N -0.047 119.004 119.070 -0.032 0.000 2.387 87 H HA -0.055 4.501 4.556 0.001 0.000 0.299 87 H C 2.393 177.659 175.328 -0.104 0.000 1.090 87 H CA 1.916 57.949 56.048 -0.025 0.000 1.332 87 H CB -0.869 28.924 29.762 0.050 0.000 1.386 87 H HN 0.398 nan 8.280 nan 0.000 0.516 88 V N 1.428 121.324 119.914 -0.031 0.000 2.295 88 V HA -0.228 3.892 4.120 0.001 0.000 0.246 88 V C 2.069 177.945 176.094 -0.363 0.000 1.049 88 V CA 2.068 64.221 62.300 -0.246 0.000 1.024 88 V CB -0.318 31.321 31.823 -0.306 0.000 0.648 88 V HN 0.339 nan 8.190 nan 0.000 0.447 89 D N 0.240 120.505 120.400 -0.225 0.000 2.117 89 D HA -0.125 4.515 4.640 0.001 0.000 0.197 89 D C 2.217 178.417 176.300 -0.168 0.000 0.987 89 D CA 1.654 55.541 54.000 -0.188 0.000 0.829 89 D CB -0.367 40.397 40.800 -0.059 0.000 0.961 89 D HN 0.442 nan 8.370 nan 0.000 0.460 90 A N 1.159 123.911 122.820 -0.113 0.000 1.877 90 A HA -0.156 4.165 4.320 0.001 0.000 0.216 90 A C 2.209 179.707 177.584 -0.144 0.000 1.186 90 A CA 0.908 52.890 52.037 -0.092 0.000 0.620 90 A CB -0.541 18.439 19.000 -0.034 0.000 0.822 90 A HN 0.116 nan 8.150 nan 0.000 0.443 91 I N -0.019 120.433 120.570 -0.197 0.000 2.226 91 I HA -0.182 3.989 4.170 0.001 0.000 0.245 91 I C 2.535 178.565 176.117 -0.145 0.000 1.100 91 I CA 1.196 62.357 61.300 -0.231 0.000 1.374 91 I CB -1.294 36.554 38.000 -0.253 0.000 1.057 91 I HN 0.136 nan 8.210 nan 0.000 0.413 92 V N 0.995 120.763 119.914 -0.243 0.000 2.343 92 V HA -0.268 3.852 4.120 0.001 0.000 0.247 92 V C 2.131 178.159 176.094 -0.110 0.000 1.051 92 V CA 1.921 64.054 62.300 -0.277 0.000 1.036 92 V CB -0.626 30.769 31.823 -0.713 0.000 0.654 92 V HN 0.305 nan 8.190 nan 0.000 0.451 93 D N -0.471 119.868 120.400 -0.101 0.000 2.178 93 D HA -0.105 4.536 4.640 0.001 0.000 0.202 93 D C 2.299 178.624 176.300 0.042 0.000 0.974 93 D CA 1.459 55.448 54.000 -0.018 0.000 0.841 93 D CB -0.243 40.539 40.800 -0.030 0.000 0.953 93 D HN 0.368 nan 8.370 nan 0.000 0.478 94 T N 0.583 115.145 114.554 0.014 0.000 2.777 94 T HA -0.037 4.313 4.350 0.001 0.000 0.266 94 T C 2.147 176.926 174.700 0.132 0.000 1.040 94 T CA 0.531 62.651 62.100 0.034 0.000 1.141 94 T CB -0.143 68.693 68.868 -0.054 0.000 0.868 94 T HN 0.118 nan 8.240 nan 0.000 0.444 95 L N 0.681 122.012 121.223 0.180 0.000 2.056 95 L HA -0.086 4.254 4.340 0.001 0.000 0.207 95 L C 2.551 179.646 176.870 0.375 0.000 1.078 95 L CA 1.323 56.347 54.840 0.307 0.000 0.749 95 L CB -0.474 41.818 42.059 0.387 0.000 0.901 95 L HN 0.201 nan 8.230 nan 0.000 0.433 96 D N -0.052 120.582 120.400 0.391 0.000 2.117 96 D HA -0.201 4.439 4.640 0.001 0.000 0.197 96 D C 1.728 178.179 176.300 0.252 0.000 0.987 96 D CA 1.100 55.309 54.000 0.349 0.000 0.829 96 D CB 0.079 41.029 40.800 0.250 0.000 0.961 96 D HN 0.164 nan 8.370 nan 0.000 0.460 97 D N -0.718 119.806 120.400 0.208 0.000 2.116 97 D HA -0.185 4.455 4.640 0.001 0.000 0.193 97 D C 1.749 178.184 176.300 0.226 0.000 0.998 97 D CA 0.673 54.778 54.000 0.174 0.000 0.836 97 D CB -0.507 40.376 40.800 0.137 0.000 0.951 97 D HN 0.249 nan 8.370 nan 0.000 0.449 98 F N 1.032 121.063 119.950 0.135 0.000 2.075 98 F HA -0.166 4.361 4.527 0.000 0.000 0.297 98 F C 2.240 178.221 175.800 0.302 0.000 1.113 98 F CA 1.162 59.260 58.000 0.163 0.000 1.218 98 F CB -0.265 38.839 39.000 0.174 0.000 0.984 98 F HN -0.170 nan 8.300 nan 0.000 0.472 99 M N -0.316 119.455 119.600 0.284 0.000 2.202 99 M HA -0.183 4.298 4.480 0.001 0.000 0.262 99 M C 2.200 178.741 176.300 0.401 0.000 1.063 99 M CA 1.368 56.837 55.300 0.281 0.000 1.097 99 M CB -1.779 30.962 32.600 0.234 0.000 1.382 99 M HN 0.093 nan 8.290 nan 0.000 0.413 100 S N -0.407 115.457 115.700 0.274 0.000 2.515 100 S HA -0.073 4.397 4.470 0.001 0.000 0.231 100 S C 2.021 176.689 174.600 0.113 0.000 0.987 100 S CA 0.473 58.822 58.200 0.247 0.000 0.936 100 S CB -0.377 62.929 63.200 0.176 0.000 0.766 100 S HN 0.507 nan 8.310 nan 0.000 0.528 101 C N 0.903 120.180 119.300 -0.038 0.000 2.446 101 C HA 0.166 4.627 4.460 0.001 0.000 0.279 101 C C 0.787 175.486 174.990 -0.485 0.000 1.366 101 C CA -0.439 58.418 59.018 -0.269 0.000 1.763 101 C CB -1.323 26.162 27.740 -0.425 0.000 1.929 101 C HN 0.410 nan 8.230 nan 0.000 0.509 102 F N 2.769 122.328 119.950 -0.651 0.000 2.538 102 F HA 0.210 4.738 4.527 0.000 0.000 0.371 102 F C -1.394 173.903 175.800 -0.840 0.000 1.087 102 F CA -2.090 55.229 58.000 -1.136 0.000 1.250 102 F CB -0.016 37.763 39.000 -2.035 0.000 1.110 102 F HN 0.086 nan 8.300 nan 0.000 0.570 103 P HA -0.008 nan 4.420 nan 0.000 0.230 103 P C 0.171 177.545 177.300 0.123 0.000 1.791 103 P CA -0.012 63.065 63.100 -0.038 0.000 1.020 103 P CB -0.422 31.289 31.700 0.019 0.000 1.977 104 W N 1.900 123.356 121.300 0.260 0.000 2.350 104 W HA -0.103 4.557 4.660 0.001 0.000 0.289 104 W C 2.243 178.846 176.519 0.140 0.000 1.215 104 W CA 0.994 58.480 57.345 0.235 0.000 1.236 104 W CB -0.963 28.602 29.460 0.174 0.000 1.130 104 W HN 0.247 nan 8.180 nan 0.000 0.541 105 A N -0.199 122.812 122.820 0.319 0.000 2.195 105 A HA 0.054 4.375 4.320 0.001 0.000 0.210 105 A C 0.703 178.367 177.584 0.133 0.000 1.165 105 A CA 0.042 52.202 52.037 0.206 0.000 0.806 105 A CB -0.425 18.693 19.000 0.196 0.000 0.847 105 A HN 0.035 nan 8.150 nan 0.000 0.482 106 E N 0.468 120.736 120.200 0.115 0.000 2.608 106 E HA 0.017 4.367 4.350 0.001 0.000 0.259 106 E C 0.679 177.307 176.600 0.048 0.000 0.951 106 E CA 0.426 56.867 56.400 0.068 0.000 0.945 106 E CB 0.591 30.322 29.700 0.052 0.000 0.916 106 E HN 0.142 nan 8.360 nan 0.000 0.477 107 K N 2.735 123.158 120.400 0.038 0.000 2.167 107 K HA 0.064 4.385 4.320 0.001 0.000 0.203 107 K C -0.075 176.530 176.600 0.008 0.000 1.052 107 K CA 0.825 57.128 56.287 0.026 0.000 0.956 107 K CB 0.180 32.697 32.500 0.029 0.000 0.735 107 K HN 0.386 nan 8.250 nan 0.000 0.451 108 K N 1.573 121.976 120.400 0.004 0.000 2.349 108 K HA 0.058 4.378 4.320 0.001 0.000 0.288 108 K C 0.717 177.304 176.600 -0.023 0.000 1.058 108 K CA -0.263 56.020 56.287 -0.006 0.000 0.953 108 K CB 0.899 33.398 32.500 -0.002 0.000 0.997 108 K HN -0.024 nan 8.250 nan 0.000 0.477 109 Q N 2.167 121.951 119.800 -0.028 0.000 2.173 109 Q HA -0.239 4.102 4.340 0.001 0.000 0.208 109 Q C 1.206 177.173 176.000 -0.054 0.000 0.989 109 Q CA 2.214 57.990 55.803 -0.046 0.000 0.872 109 Q CB -0.051 28.668 28.738 -0.032 0.000 0.909 109 Q HN 0.761 nan 8.270 nan 0.000 0.420 110 D N -0.861 119.521 120.400 -0.031 0.000 2.269 110 D HA -0.074 4.566 4.640 0.001 0.000 0.220 110 D C 1.864 178.154 176.300 -0.016 0.000 0.962 110 D CA 0.573 54.560 54.000 -0.023 0.000 0.884 110 D CB -0.949 39.845 40.800 -0.010 0.000 1.023 110 D HN 0.057 nan 8.370 nan 0.000 0.484 111 V N 0.467 120.375 119.914 -0.011 0.000 2.546 111 V HA -0.259 3.861 4.120 0.001 0.000 0.254 111 V C 2.299 178.394 176.094 0.002 0.000 1.076 111 V CA 2.304 64.603 62.300 -0.003 0.000 1.087 111 V CB -0.509 31.314 31.823 -0.001 0.000 0.674 111 V HN 0.257 nan 8.190 nan 0.000 0.470 112 K N -0.063 120.329 120.400 -0.014 0.000 2.044 112 K HA -0.204 4.117 4.320 0.001 0.000 0.204 112 K C 2.183 178.780 176.600 -0.006 0.000 1.049 112 K CA 1.768 58.047 56.287 -0.012 0.000 0.945 112 K CB -0.310 32.133 32.500 -0.096 0.000 0.724 112 K HN 0.614 nan 8.250 nan 0.000 0.440 113 E N 0.092 120.241 120.200 -0.085 0.000 2.333 113 E HA -0.233 4.117 4.350 0.001 0.000 0.198 113 E C 1.901 178.538 176.600 0.062 0.000 1.007 113 E CA 0.847 57.215 56.400 -0.054 0.000 0.845 113 E CB 0.197 29.861 29.700 -0.060 0.000 0.766 113 E HN 0.249 nan 8.360 nan 0.000 0.507 114 Q N -0.018 119.810 119.800 0.046 0.000 2.062 114 Q HA -0.024 4.317 4.340 0.001 0.000 0.196 114 Q C 1.947 177.975 176.000 0.046 0.000 0.967 114 Q CA 1.620 57.449 55.803 0.044 0.000 0.832 114 Q CB -0.009 28.739 28.738 0.017 0.000 0.899 114 Q HN 0.330 nan 8.270 nan 0.000 0.442 115 M N -1.030 118.592 119.600 0.036 0.000 2.213 115 M HA -0.113 4.367 4.480 0.001 0.000 0.263 115 M C 1.454 177.699 176.300 -0.092 0.000 1.062 115 M CA 1.073 56.345 55.300 -0.047 0.000 1.105 115 M CB -0.225 32.328 32.600 -0.078 0.000 1.385 115 M HN 0.156 nan 8.290 nan 0.000 0.417 116 F N 0.930 120.768 119.950 -0.188 0.000 2.075 116 F HA -0.215 4.313 4.527 0.001 0.000 0.297 116 F C 2.440 178.203 175.800 -0.061 0.000 1.113 116 F CA 1.449 59.348 58.000 -0.168 0.000 1.218 116 F CB -0.839 38.087 39.000 -0.122 0.000 0.984 116 F HN 0.219 nan 8.300 nan 0.000 0.472 117 N N 0.358 119.171 118.700 0.188 0.000 2.061 117 N HA -0.200 4.540 4.740 0.001 0.000 0.193 117 N C 1.763 177.372 175.510 0.165 0.000 1.030 117 N CA 1.674 54.821 53.050 0.161 0.000 0.856 117 N CB -0.244 38.328 38.487 0.141 0.000 1.023 117 N HN 0.239 nan 8.380 nan 0.000 0.424 118 E N 0.823 121.100 120.200 0.128 0.000 2.077 118 E HA -0.059 4.291 4.350 0.001 0.000 0.193 118 E C 2.162 178.861 176.600 0.164 0.000 0.989 118 E CA 0.568 57.074 56.400 0.178 0.000 0.800 118 E CB -0.306 29.390 29.700 -0.006 0.000 0.746 118 E HN 0.356 nan 8.360 nan 0.000 0.452 119 L N -0.433 120.756 121.223 -0.057 0.000 2.093 119 L HA -0.157 4.183 4.340 0.001 0.000 0.208 119 L C 1.807 178.763 176.870 0.143 0.000 1.085 119 L CA 0.549 55.302 54.840 -0.145 0.000 0.755 119 L CB -0.208 41.320 42.059 -0.885 0.000 0.904 119 L HN 0.173 nan 8.230 nan 0.000 0.435 120 L N -1.256 120.061 121.223 0.156 0.000 2.162 120 L HA -0.061 4.279 4.340 0.001 0.000 0.205 120 L C 2.480 179.429 176.870 0.131 0.000 1.086 120 L CA 1.602 56.584 54.840 0.236 0.000 0.778 120 L CB -0.977 41.229 42.059 0.244 0.000 0.928 120 L HN 0.102 nan 8.230 nan 0.000 0.446 121 T N -1.853 112.745 114.554 0.074 0.000 2.896 121 T HA -0.073 4.277 4.350 0.001 0.000 0.263 121 T C 1.410 175.875 174.700 -0.391 0.000 1.050 121 T CA 1.432 63.428 62.100 -0.174 0.000 1.140 121 T CB -0.102 68.598 68.868 -0.280 0.000 0.877 121 T HN 0.160 nan 8.240 nan 0.000 0.457 122 Y N 0.860 121.176 120.300 0.027 0.000 2.439 122 Y HA 0.309 4.859 4.550 0.000 0.000 0.281 122 Y C 2.494 178.414 175.900 0.035 0.000 1.145 122 Y CA -0.294 57.814 58.100 0.012 0.000 1.252 122 Y CB -0.529 37.971 38.460 0.067 0.000 1.271 122 Y HN -0.016 nan 8.280 nan 0.000 0.516 123 N N 0.992 119.874 118.700 0.303 0.000 2.043 123 N HA -0.202 4.539 4.740 0.001 0.000 0.193 123 N C 1.993 177.541 175.510 0.062 0.000 1.037 123 N CA 1.601 54.805 53.050 0.257 0.000 0.851 123 N CB -0.821 37.878 38.487 0.354 0.000 1.027 123 N HN 0.376 nan 8.380 nan 0.000 0.422 124 A N 2.187 125.075 122.820 0.113 0.000 1.884 124 A HA -0.135 4.185 4.320 0.001 0.000 0.219 124 A C -0.106 177.407 177.584 -0.119 0.000 1.197 124 A CA 1.805 53.811 52.037 -0.052 0.000 0.637 124 A CB -1.732 17.412 19.000 0.240 0.000 0.827 124 A HN 0.239 nan 8.150 nan 0.000 0.450 125 P HA -0.177 nan 4.420 nan 0.000 0.216 125 P C 1.115 178.322 177.300 -0.156 0.000 1.150 125 P CA 1.572 64.591 63.100 -0.134 0.000 0.843 125 P CB -0.231 31.334 31.700 -0.224 0.000 0.787 126 H N -1.348 117.696 119.070 -0.044 0.000 2.357 126 H HA -0.054 4.502 4.556 0.001 0.000 0.301 126 H C 1.944 177.194 175.328 -0.129 0.000 1.082 126 H CA 1.030 57.044 56.048 -0.057 0.000 1.342 126 H CB -1.035 28.707 29.762 -0.034 0.000 1.389 126 H HN 0.045 nan 8.280 nan 0.000 0.511 127 L N 0.562 121.724 121.223 -0.102 0.000 2.017 127 L HA -0.159 4.182 4.340 0.001 0.000 0.208 127 L C 2.179 178.907 176.870 -0.237 0.000 1.073 127 L CA 1.378 56.083 54.840 -0.225 0.000 0.745 127 L CB -0.524 41.254 42.059 -0.469 0.000 0.894 127 L HN 0.060 nan 8.230 nan 0.000 0.432 128 M N -1.043 118.401 119.600 -0.259 0.000 2.108 128 M HA -0.223 4.257 4.480 0.001 0.000 0.261 128 M C 2.327 178.304 176.300 -0.540 0.000 1.066 128 M CA 1.712 56.765 55.300 -0.412 0.000 1.107 128 M CB -1.451 30.892 32.600 -0.430 0.000 1.356 128 M HN 0.402 nan 8.290 nan 0.000 0.406 129 Q N 1.105 120.736 119.800 -0.282 0.000 2.050 129 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 129 Q C 1.490 177.446 176.000 -0.074 0.000 0.980 129 Q CA 1.959 57.726 55.803 -0.060 0.000 0.840 129 Q CB -0.351 28.445 28.738 0.097 0.000 0.898 129 Q HN 0.415 nan 8.270 nan 0.000 0.424 130 D N -0.297 120.054 120.400 -0.082 0.000 2.123 130 D HA -0.146 4.494 4.640 0.001 0.000 0.196 130 D C 1.959 178.203 176.300 -0.093 0.000 0.992 130 D CA 1.108 55.067 54.000 -0.068 0.000 0.833 130 D CB -0.228 40.526 40.800 -0.078 0.000 0.954 130 D HN 0.289 nan 8.370 nan 0.000 0.455 131 L N 0.637 121.740 121.223 -0.199 0.000 2.017 131 L HA -0.186 4.154 4.340 0.001 0.000 0.208 131 L C 2.241 178.995 176.870 -0.194 0.000 1.073 131 L CA 1.175 55.858 54.840 -0.262 0.000 0.745 131 L CB -0.320 41.444 42.059 -0.492 0.000 0.894 131 L HN -0.021 nan 8.230 nan 0.000 0.432 132 D N -0.491 119.778 120.400 -0.217 0.000 2.123 132 D HA -0.173 4.467 4.640 0.001 0.000 0.196 132 D C 2.006 178.282 176.300 -0.039 0.000 0.992 132 D CA 1.732 55.666 54.000 -0.111 0.000 0.833 132 D CB 0.100 40.910 40.800 0.015 0.000 0.954 132 D HN 0.185 nan 8.370 nan 0.000 0.455 133 T N -0.733 113.810 114.554 -0.017 0.000 2.821 133 T HA -0.165 4.186 4.350 0.001 0.000 0.267 133 T C 1.674 176.365 174.700 -0.015 0.000 1.046 133 T CA 1.034 63.130 62.100 -0.007 0.000 1.139 133 T CB -0.523 68.348 68.868 0.006 0.000 0.871 133 T HN 0.267 nan 8.240 nan 0.000 0.454 134 Y N 1.526 121.752 120.300 -0.123 0.000 2.181 134 Y HA -0.079 4.471 4.550 0.000 0.000 0.288 134 Y C 2.102 177.921 175.900 -0.134 0.000 1.146 134 Y CA 0.914 58.934 58.100 -0.134 0.000 1.164 134 Y CB -0.409 37.957 38.460 -0.158 0.000 0.982 134 Y HN 0.105 nan 8.280 nan 0.000 0.515 135 L N 0.226 121.419 121.223 -0.050 0.000 2.093 135 L HA 0.133 4.473 4.340 0.001 0.000 0.208 135 L C 1.663 178.446 176.870 -0.146 0.000 1.085 135 L CA 1.600 56.373 54.840 -0.113 0.000 0.755 135 L CB -1.188 40.815 42.059 -0.094 0.000 0.904 135 L HN 0.528 nan 8.230 nan 0.000 0.435 136 G N -0.905 107.825 108.800 -0.116 0.000 2.582 136 G HA2 -0.351 3.610 3.960 0.001 0.000 0.288 136 G HA3 -0.351 3.610 3.960 0.001 0.000 0.288 136 G C 0.765 175.616 174.900 -0.083 0.000 1.247 136 G CA 0.065 45.106 45.100 -0.099 0.000 0.972 136 G HN 0.887 nan 8.290 nan 0.000 0.557 137 G N 0.172 108.925 108.800 -0.079 0.000 3.233 137 G HA2 0.411 4.371 3.960 0.001 0.000 0.227 137 G HA3 0.411 4.371 3.960 0.001 0.000 0.227 137 G C 0.828 175.678 174.900 -0.083 0.000 1.175 137 G CA 0.564 45.622 45.100 -0.071 0.000 0.781 137 G HN 0.690 nan 8.290 nan 0.000 0.542 138 R N 0.064 120.507 120.500 -0.095 0.000 2.738 138 R HA 0.171 4.512 4.340 0.001 0.000 0.268 138 R C 0.962 177.183 176.300 -0.132 0.000 1.062 138 R CA -0.155 55.889 56.100 -0.094 0.000 1.158 138 R CB 1.066 31.313 30.300 -0.088 0.000 1.046 138 R HN 0.257 nan 8.270 nan 0.000 0.493 139 E N 1.115 121.214 120.200 -0.168 0.000 2.072 139 E HA -0.094 4.256 4.350 0.001 0.000 0.190 139 E C -0.393 175.845 176.600 -0.604 0.000 0.982 139 E CA 1.010 57.164 56.400 -0.410 0.000 0.803 139 E CB 0.257 29.695 29.700 -0.435 0.000 0.755 139 E HN 0.391 nan 8.360 nan 0.000 0.453 140 W N -1.005 120.299 121.300 0.008 0.000 2.902 140 W HA 0.367 5.028 4.660 0.001 0.000 0.346 140 W C 0.745 177.261 176.519 -0.006 0.000 1.139 140 W CA -0.846 56.510 57.345 0.018 0.000 1.139 140 W CB 0.539 30.010 29.460 0.019 0.000 1.439 140 W HN -0.163 nan 8.180 nan 0.000 0.558 141 L N 1.038 122.421 121.223 0.267 0.000 2.012 141 L HA -0.090 4.250 4.340 0.001 0.000 0.210 141 L C 0.274 177.241 176.870 0.161 0.000 1.073 141 L CA 1.441 56.388 54.840 0.179 0.000 0.748 141 L CB -0.425 41.730 42.059 0.159 0.000 0.891 141 L HN 0.272 nan 8.230 nan 0.000 0.431 142 I N -1.238 119.417 120.570 0.142 0.000 2.509 142 I HA 0.543 4.713 4.170 0.001 0.000 0.293 142 I C 0.656 176.822 176.117 0.082 0.000 1.020 142 I CA -0.108 61.247 61.300 0.092 0.000 1.088 142 I CB 1.375 39.420 38.000 0.076 0.000 1.267 142 I HN 0.181 nan 8.210 nan 0.000 0.430 143 G N 5.473 114.310 108.800 0.063 0.000 2.601 143 G HA2 -0.231 3.729 3.960 0.001 0.000 0.261 143 G HA3 -0.231 3.729 3.960 0.001 0.000 0.261 143 G C 0.190 175.158 174.900 0.114 0.000 1.289 143 G CA 0.395 45.532 45.100 0.062 0.000 0.920 143 G HN 0.737 nan 8.290 nan 0.000 0.571 144 M N 0.221 119.888 119.600 0.111 0.000 2.405 144 M HA 0.571 5.051 4.480 0.001 0.000 0.292 144 M C 0.585 177.031 176.300 0.243 0.000 1.111 144 M CA -0.014 55.401 55.300 0.193 0.000 0.979 144 M CB -0.209 32.462 32.600 0.118 0.000 1.426 144 M HN 1.501 nan 8.290 nan 0.000 0.509 145 S N -1.367 114.347 115.700 0.023 0.000 2.588 145 S HA 0.759 5.229 4.470 0.001 0.000 0.275 145 S C -0.476 173.594 174.600 -0.884 0.000 1.130 145 S CA -0.995 56.988 58.200 -0.362 0.000 0.855 145 S CB 1.746 64.829 63.200 -0.195 0.000 1.116 145 S HN 0.182 nan 8.310 nan 0.000 0.472 146 V N 2.472 121.455 119.914 -1.552 0.000 2.872 146 V HA 0.532 4.652 4.120 0.001 0.000 0.307 146 V C 0.302 175.971 176.094 -0.708 0.000 1.072 146 V CA 1.312 62.777 62.300 -1.391 0.000 1.148 146 V CB 0.697 31.649 31.823 -1.452 0.000 0.954 146 V HN 1.386 nan 8.190 nan 0.000 0.490 147 T N 4.071 118.301 114.554 -0.541 0.000 2.865 147 T HA 0.369 4.720 4.350 0.001 0.000 0.294 147 T C 0.596 174.985 174.700 -0.518 0.000 1.119 147 T CA -0.188 61.657 62.100 -0.425 0.000 1.007 147 T CB 1.336 70.055 68.868 -0.249 0.000 1.225 147 T HN 0.923 nan 8.240 nan 0.000 0.515 148 W N 0.463 121.403 121.300 -0.600 0.000 2.632 148 W HA 0.189 4.850 4.660 0.000 0.000 0.248 148 W C 1.354 177.796 176.519 -0.128 0.000 1.259 148 W CA 0.491 57.524 57.345 -0.521 0.000 1.288 148 W CB -1.710 27.556 29.460 -0.324 0.000 1.136 148 W HN 0.819 nan 8.180 nan 0.000 0.640 149 A N 1.711 124.278 122.820 -0.422 0.000 1.898 149 A HA -0.191 4.130 4.320 0.001 0.000 0.216 149 A C 1.874 179.518 177.584 0.100 0.000 1.181 149 A CA 1.804 53.669 52.037 -0.286 0.000 0.620 149 A CB -0.790 18.022 19.000 -0.313 0.000 0.819 149 A HN 0.159 nan 8.150 nan 0.000 0.442 150 D N -0.570 119.914 120.400 0.140 0.000 2.117 150 D HA -0.125 4.516 4.640 0.001 0.000 0.197 150 D C 1.637 178.260 176.300 0.538 0.000 0.987 150 D CA 1.008 55.242 54.000 0.390 0.000 0.829 150 D CB -0.364 40.704 40.800 0.446 0.000 0.961 150 D HN 0.370 nan 8.370 nan 0.000 0.460 151 F N 0.716 120.807 119.950 0.234 0.000 2.095 151 F HA -0.207 4.321 4.527 0.001 0.000 0.298 151 F C 2.424 178.317 175.800 0.155 0.000 1.104 151 F CA 0.438 58.582 58.000 0.241 0.000 1.232 151 F CB -1.369 37.782 39.000 0.252 0.000 0.987 151 F HN 0.007 nan 8.300 nan 0.000 0.475 152 Y N -0.483 119.974 120.300 0.262 0.000 2.224 152 Y HA -0.271 4.280 4.550 0.001 0.000 0.289 152 Y C 2.557 178.538 175.900 0.136 0.000 1.146 152 Y CA 1.507 59.680 58.100 0.123 0.000 1.182 152 Y CB -0.803 37.706 38.460 0.081 0.000 0.983 152 Y HN 0.274 nan 8.280 nan 0.000 0.524 153 W N 0.992 122.363 121.300 0.118 0.000 2.355 153 W HA -0.228 4.432 4.660 0.000 0.000 0.309 153 W C 2.047 178.582 176.519 0.026 0.000 1.206 153 W CA 1.919 59.294 57.345 0.049 0.000 1.284 153 W CB -0.294 29.221 29.460 0.092 0.000 1.145 153 W HN 0.115 nan 8.180 nan 0.000 0.502 154 E N 1.146 121.194 120.200 -0.254 0.000 2.110 154 E HA -0.223 4.128 4.350 0.001 0.000 0.193 154 E C 2.127 178.527 176.600 -0.333 0.000 0.988 154 E CA 1.737 57.925 56.400 -0.352 0.000 0.804 154 E CB -0.606 29.114 29.700 0.034 0.000 0.745 154 E HN 0.437 nan 8.360 nan 0.000 0.458 155 I N 0.128 120.517 120.570 -0.302 0.000 2.163 155 I HA -0.323 3.847 4.170 0.001 0.000 0.240 155 I C 2.745 178.643 176.117 -0.365 0.000 1.081 155 I CA 0.840 61.926 61.300 -0.356 0.000 1.353 155 I CB -0.352 37.362 38.000 -0.477 0.000 1.054 155 I HN 0.190 nan 8.210 nan 0.000 0.407 156 C N 0.615 119.643 119.300 -0.453 0.000 2.432 156 C HA -0.152 4.308 4.460 0.001 0.000 0.277 156 C C 3.331 178.140 174.990 -0.302 0.000 1.249 156 C CA 1.487 60.294 59.018 -0.352 0.000 1.725 156 C CB -1.116 26.449 27.740 -0.291 0.000 2.028 156 C HN 0.655 nan 8.230 nan 0.000 0.477 157 S N 0.054 115.411 115.700 -0.572 0.000 2.402 157 S HA -0.169 4.301 4.470 0.001 0.000 0.229 157 S C 1.538 175.955 174.600 -0.305 0.000 1.021 157 S CA 2.064 59.905 58.200 -0.597 0.000 0.974 157 S CB -0.940 61.484 63.200 -1.293 0.000 0.800 157 S HN 0.621 nan 8.310 nan 0.000 0.484 158 T N 2.316 116.706 114.554 -0.274 0.000 2.708 158 T HA -0.084 4.267 4.350 0.001 0.000 0.266 158 T C 1.974 176.623 174.700 -0.085 0.000 1.037 158 T CA 2.049 64.060 62.100 -0.149 0.000 1.146 158 T CB -0.961 67.838 68.868 -0.114 0.000 0.865 158 T HN 0.584 nan 8.240 nan 0.000 0.435 159 T N 2.303 116.817 114.554 -0.067 0.000 2.777 159 T HA 0.081 4.431 4.350 0.001 0.000 0.266 159 T C 1.982 176.792 174.700 0.182 0.000 1.040 159 T CA 0.771 62.898 62.100 0.044 0.000 1.141 159 T CB -0.393 68.503 68.868 0.047 0.000 0.868 159 T HN 0.241 nan 8.240 nan 0.000 0.444 160 L N 0.472 121.766 121.223 0.119 0.000 2.083 160 L HA -0.027 4.313 4.340 0.001 0.000 0.209 160 L C 2.380 179.369 176.870 0.197 0.000 1.083 160 L CA 1.005 55.966 54.840 0.201 0.000 0.752 160 L CB -0.575 41.575 42.059 0.151 0.000 0.899 160 L HN 0.268 nan 8.230 nan 0.000 0.433 161 L N -1.070 120.196 121.223 0.072 0.000 2.201 161 L HA -0.172 4.169 4.340 0.001 0.000 0.212 161 L C 2.465 179.337 176.870 0.004 0.000 1.105 161 L CA 0.527 55.392 54.840 0.041 0.000 0.775 161 L CB -0.400 41.653 42.059 -0.010 0.000 0.913 161 L HN 0.069 nan 8.230 nan 0.000 0.440 162 V N -0.570 119.300 119.914 -0.073 0.000 2.407 162 V HA -0.278 3.842 4.120 0.001 0.000 0.248 162 V C 1.990 177.873 176.094 -0.350 0.000 1.055 162 V CA 1.966 64.097 62.300 -0.283 0.000 1.049 162 V CB -0.522 30.994 31.823 -0.512 0.000 0.662 162 V HN 0.304 nan 8.190 nan 0.000 0.455 163 F N -0.368 119.633 119.950 0.085 0.000 2.530 163 F HA 0.251 4.778 4.527 0.000 0.000 0.292 163 F C 1.402 177.266 175.800 0.106 0.000 1.109 163 F CA 0.448 58.519 58.000 0.118 0.000 1.450 163 F CB 0.281 39.397 39.000 0.194 0.000 1.114 163 F HN -0.039 nan 8.300 nan 0.000 0.560 164 K N 0.768 121.324 120.400 0.261 0.000 2.687 164 K HA 0.280 4.600 4.320 0.001 0.000 0.197 164 K C -2.449 174.221 176.600 0.116 0.000 1.049 164 K CA -1.658 54.737 56.287 0.181 0.000 1.030 164 K CB 1.053 33.676 32.500 0.204 0.000 1.261 164 K HN -0.195 nan 8.250 nan 0.000 0.565 165 P HA -0.202 nan 4.420 nan 0.000 0.217 165 P C 0.352 177.685 177.300 0.054 0.000 1.148 165 P CA 1.263 64.391 63.100 0.047 0.000 0.828 165 P CB 0.172 31.888 31.700 0.028 0.000 0.783 166 D N -1.288 119.148 120.400 0.060 0.000 2.328 166 D HA -0.033 4.608 4.640 0.001 0.000 0.221 166 D C 1.639 177.988 176.300 0.082 0.000 1.072 166 D CA -0.125 53.910 54.000 0.057 0.000 0.850 166 D CB -0.885 39.939 40.800 0.040 0.000 0.922 166 D HN 0.030 nan 8.370 nan 0.000 0.516 167 L N -0.052 121.233 121.223 0.104 0.000 2.051 167 L HA -0.178 4.162 4.340 0.001 0.000 0.214 167 L C 1.347 178.329 176.870 0.187 0.000 1.076 167 L CA 1.620 56.542 54.840 0.137 0.000 0.758 167 L CB -0.279 41.870 42.059 0.149 0.000 0.890 167 L HN 0.093 nan 8.230 nan 0.000 0.433 168 L N -0.815 120.515 121.223 0.178 0.000 2.769 168 L HA 0.134 4.474 4.340 0.001 0.000 0.240 168 L C 1.430 178.395 176.870 0.158 0.000 1.163 168 L CA 0.350 55.330 54.840 0.233 0.000 0.962 168 L CB -0.518 41.673 42.059 0.220 0.000 1.258 168 L HN 0.131 nan 8.230 nan 0.000 0.513 169 D N 0.279 120.736 120.400 0.094 0.000 2.158 169 D HA -0.183 4.457 4.640 0.001 0.000 0.197 169 D C 1.272 177.558 176.300 -0.024 0.000 0.995 169 D CA 1.426 55.445 54.000 0.032 0.000 0.846 169 D CB -0.011 40.798 40.800 0.016 0.000 0.941 169 D HN 0.445 nan 8.370 nan 0.000 0.456 170 N N -1.075 117.566 118.700 -0.099 0.000 2.270 170 N HA 0.021 4.762 4.740 0.001 0.000 0.198 170 N C -0.434 174.746 175.510 -0.550 0.000 1.117 170 N CA -0.013 52.849 53.050 -0.313 0.000 0.845 170 N CB 0.355 38.605 38.487 -0.396 0.000 0.980 170 N HN 0.221 nan 8.380 nan 0.000 0.486 171 H N -0.502 118.584 119.070 0.026 0.000 2.379 171 H HA 0.154 4.710 4.556 0.001 0.000 0.229 171 H C -1.803 173.550 175.328 0.041 0.000 1.423 171 H CA -1.495 54.569 56.048 0.026 0.000 1.375 171 H CB 0.891 30.672 29.762 0.031 0.000 1.592 171 H HN 0.100 nan 8.280 nan 0.000 0.507 172 P HA -0.210 nan 4.420 nan 0.000 0.218 172 P C 1.205 178.549 177.300 0.074 0.000 1.148 172 P CA 1.103 64.243 63.100 0.068 0.000 0.822 172 P CB 0.529 32.245 31.700 0.026 0.000 0.784 173 R N -0.436 120.102 120.500 0.063 0.000 2.115 173 R HA 0.017 4.357 4.340 0.001 0.000 0.230 173 R C 2.575 178.909 176.300 0.056 0.000 1.111 173 R CA 0.923 57.043 56.100 0.033 0.000 0.976 173 R CB -0.706 29.596 30.300 0.005 0.000 0.870 173 R HN 0.280 nan 8.270 nan 0.000 0.445 174 L N 0.129 121.416 121.223 0.107 0.000 2.240 174 L HA -0.080 4.261 4.340 0.001 0.000 0.211 174 L C 2.188 179.274 176.870 0.360 0.000 1.106 174 L CA 0.566 55.515 54.840 0.181 0.000 0.793 174 L CB -0.166 41.992 42.059 0.164 0.000 0.927 174 L HN 0.013 nan 8.230 nan 0.000 0.446 175 V N -0.781 119.277 119.914 0.239 0.000 2.453 175 V HA -0.215 3.905 4.120 0.001 0.000 0.247 175 V C 2.510 178.689 176.094 0.142 0.000 1.048 175 V CA 2.070 64.483 62.300 0.189 0.000 1.049 175 V CB -0.590 31.308 31.823 0.127 0.000 0.672 175 V HN 0.423 nan 8.190 nan 0.000 0.457 176 T N 0.719 115.332 114.554 0.099 0.000 2.788 176 T HA -0.169 4.182 4.350 0.001 0.000 0.268 176 T C 1.893 176.622 174.700 0.049 0.000 1.044 176 T CA 1.697 63.825 62.100 0.047 0.000 1.139 176 T CB -0.304 68.564 68.868 0.001 0.000 0.867 176 T HN 0.286 nan 8.240 nan 0.000 0.454 177 L N 1.283 122.565 121.223 0.098 0.000 2.046 177 L HA 0.032 4.373 4.340 0.001 0.000 0.208 177 L C 2.419 179.443 176.870 0.256 0.000 1.077 177 L CA 1.670 56.591 54.840 0.135 0.000 0.747 177 L CB -0.532 41.649 42.059 0.204 0.000 0.896 177 L HN 0.054 nan 8.230 nan 0.000 0.432 178 R N -0.416 120.263 120.500 0.299 0.000 2.083 178 R HA -0.182 4.158 4.340 0.001 0.000 0.237 178 R C 2.319 178.708 176.300 0.148 0.000 1.137 178 R CA 1.932 58.149 56.100 0.194 0.000 0.951 178 R CB -0.290 30.067 30.300 0.095 0.000 0.851 178 R HN 0.381 nan 8.270 nan 0.000 0.434 179 K N 0.460 120.929 120.400 0.116 0.000 2.097 179 K HA -0.126 4.194 4.320 0.001 0.000 0.205 179 K C 2.008 178.676 176.600 0.112 0.000 1.050 179 K CA 1.200 57.541 56.287 0.090 0.000 0.938 179 K CB 0.018 32.554 32.500 0.060 0.000 0.718 179 K HN 0.141 nan 8.250 nan 0.000 0.442 180 K N 0.538 121.003 120.400 0.108 0.000 2.032 180 K HA -0.131 4.189 4.320 0.001 0.000 0.209 180 K C 2.086 178.880 176.600 0.323 0.000 1.048 180 K CA 1.374 57.740 56.287 0.133 0.000 0.927 180 K CB -0.189 32.246 32.500 -0.109 0.000 0.712 180 K HN -0.063 nan 8.250 nan 0.000 0.441 181 V N 1.912 122.056 119.914 0.384 0.000 2.295 181 V HA -0.277 3.843 4.120 0.001 0.000 0.246 181 V C 2.151 178.385 176.094 0.233 0.000 1.049 181 V CA 1.784 64.335 62.300 0.420 0.000 1.024 181 V CB -0.544 31.536 31.823 0.429 0.000 0.648 181 V HN 0.375 nan 8.190 nan 0.000 0.447 182 Q N -0.086 119.814 119.800 0.166 0.000 2.291 182 Q HA -0.061 4.279 4.340 0.001 0.000 0.206 182 Q C 2.127 178.177 176.000 0.083 0.000 0.976 182 Q CA 1.392 57.248 55.803 0.087 0.000 0.875 182 Q CB -0.316 28.462 28.738 0.068 0.000 0.927 182 Q HN 0.678 nan 8.270 nan 0.000 0.450 183 A N 0.599 123.494 122.820 0.124 0.000 2.178 183 A HA 0.098 4.418 4.320 0.001 0.000 0.211 183 A C 0.878 178.547 177.584 0.141 0.000 1.157 183 A CA -0.184 51.922 52.037 0.115 0.000 0.780 183 A CB -0.026 19.044 19.000 0.117 0.000 0.828 183 A HN 0.206 nan 8.150 nan 0.000 0.476 184 I N 0.988 121.668 120.570 0.184 0.000 2.587 184 I HA 0.034 4.204 4.170 0.001 0.000 0.284 184 I C -1.415 174.786 176.117 0.139 0.000 1.134 184 I CA -1.438 59.989 61.300 0.212 0.000 1.410 184 I CB 0.915 39.095 38.000 0.299 0.000 1.392 184 I HN 0.079 nan 8.210 nan 0.000 0.545 185 P HA -0.328 nan 4.420 nan 0.000 0.218 185 P C 1.447 178.786 177.300 0.065 0.000 1.165 185 P CA 2.065 65.210 63.100 0.076 0.000 0.922 185 P CB 0.197 31.935 31.700 0.063 0.000 0.794 186 A N -1.195 121.669 122.820 0.073 0.000 1.940 186 A HA -0.172 4.148 4.320 0.001 0.000 0.219 186 A C 2.325 179.948 177.584 0.065 0.000 1.176 186 A CA 2.048 54.124 52.037 0.066 0.000 0.631 186 A CB -1.657 17.369 19.000 0.043 0.000 0.814 186 A HN 0.071 nan 8.150 nan 0.000 0.446 187 V N -0.349 119.583 119.914 0.030 0.000 2.323 187 V HA -0.168 3.952 4.120 0.001 0.000 0.244 187 V C 3.041 179.093 176.094 -0.070 0.000 1.041 187 V CA 1.704 63.925 62.300 -0.131 0.000 1.025 187 V CB -1.273 30.395 31.823 -0.259 0.000 0.656 187 V HN 0.597 nan 8.190 nan 0.000 0.451 188 A N 0.729 123.540 122.820 -0.014 0.000 1.908 188 A HA -0.318 4.002 4.320 0.001 0.000 0.218 188 A C 2.064 179.641 177.584 -0.011 0.000 1.181 188 A CA 2.481 54.511 52.037 -0.011 0.000 0.627 188 A CB -0.927 18.084 19.000 0.017 0.000 0.818 188 A HN 0.624 nan 8.150 nan 0.000 0.445 189 N N -1.182 117.534 118.700 0.027 0.000 2.166 189 N HA -0.188 4.552 4.740 0.001 0.000 0.186 189 N C 1.612 177.156 175.510 0.057 0.000 1.019 189 N CA 1.785 54.858 53.050 0.038 0.000 0.856 189 N CB -0.346 38.181 38.487 0.067 0.000 0.993 189 N HN 0.741 nan 8.380 nan 0.000 0.426 190 W N 0.856 122.100 121.300 -0.094 0.000 2.407 190 W HA -0.056 4.604 4.660 0.001 0.000 0.305 190 W C 1.451 177.913 176.519 -0.095 0.000 1.196 190 W CA 0.720 58.008 57.345 -0.096 0.000 1.311 190 W CB -0.313 29.045 29.460 -0.169 0.000 1.135 190 W HN 0.045 nan 8.180 nan 0.000 0.514 191 I N 1.132 121.523 120.570 -0.298 0.000 2.423 191 I HA -0.333 3.838 4.170 0.001 0.000 0.254 191 I C 2.576 178.510 176.117 -0.304 0.000 1.151 191 I CA 1.427 62.526 61.300 -0.335 0.000 1.421 191 I CB -0.557 37.355 38.000 -0.147 0.000 1.079 191 I HN -0.009 nan 8.210 nan 0.000 0.431 192 K N 0.758 121.022 120.400 -0.225 0.000 2.044 192 K HA -0.085 4.235 4.320 0.001 0.000 0.204 192 K C 2.112 178.584 176.600 -0.213 0.000 1.049 192 K CA 0.879 57.065 56.287 -0.169 0.000 0.945 192 K CB 0.189 32.632 32.500 -0.095 0.000 0.724 192 K HN 0.109 nan 8.250 nan 0.000 0.440 193 R N 1.192 121.533 120.500 -0.266 0.000 2.246 193 R HA 0.021 4.361 4.340 0.001 0.000 0.199 193 R C 0.556 176.599 176.300 -0.428 0.000 0.984 193 R CA 0.177 56.122 56.100 -0.259 0.000 1.015 193 R CB -0.348 29.870 30.300 -0.137 0.000 0.930 193 R HN 0.338 nan 8.270 nan 0.000 0.475 194 R N 2.130 122.149 120.500 -0.801 0.000 2.679 194 R HA 0.186 4.526 4.340 0.001 0.000 0.268 194 R C -2.345 173.717 176.300 -0.397 0.000 1.044 194 R CA -1.388 54.153 56.100 -0.933 0.000 1.105 194 R CB -0.546 28.916 30.300 -1.397 0.000 0.989 194 R HN -0.225 nan 8.270 nan 0.000 0.447 195 P HA -0.031 nan 4.420 nan 0.000 0.268 195 P C -0.954 176.290 177.300 -0.092 0.000 1.204 195 P CA 0.157 63.196 63.100 -0.101 0.000 0.768 195 P CB 0.603 32.291 31.700 -0.020 0.000 0.842 196 Q N 2.137 121.889 119.800 -0.080 0.000 2.323 196 Q HA 0.300 4.640 4.340 0.001 0.000 0.257 196 Q C 0.277 176.251 176.000 -0.044 0.000 1.022 196 Q CA 0.271 56.033 55.803 -0.068 0.000 0.919 196 Q CB 0.331 29.029 28.738 -0.068 0.000 1.220 196 Q HN 0.497 nan 8.270 nan 0.000 0.427 197 T N -1.951 112.583 114.554 -0.034 0.000 2.906 197 T HA 0.382 4.732 4.350 0.001 0.000 0.295 197 T C 0.843 175.523 174.700 -0.034 0.000 1.075 197 T CA -0.971 61.113 62.100 -0.025 0.000 1.005 197 T CB 2.234 71.100 68.868 -0.002 0.000 1.136 197 T HN 0.458 nan 8.240 nan 0.000 0.498 198 K N -0.075 120.301 120.400 -0.040 0.000 2.026 198 K HA -0.017 4.303 4.320 0.001 0.000 0.208 198 K C 0.044 176.615 176.600 -0.049 0.000 1.048 198 K CA 1.277 57.530 56.287 -0.057 0.000 0.929 198 K CB -0.231 32.238 32.500 -0.051 0.000 0.713 198 K HN 0.573 nan 8.250 nan 0.000 0.439 199 L N 0.000 121.212 121.223 -0.018 0.000 2.949 199 L HA 0.000 4.340 4.340 0.001 0.000 0.249 199 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 199 L CB 0.000 42.059 42.059 0.000 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502