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 2o3o_1_K DATA FIRST_RESID 34 DATA SEQUENCE KEYEVIKNDV EHDXKADHIT YEGLNKEATE GYRITANQKS FSKEEIEALK DATA SEQUENCE DQKPLXDXPS DDHKVTSLKX KFANPIALSK KDIEDDAQAL VSSKIQDGEK DATA SEQUENCE YKLWKVDKSK KEIIFFQTYE GHYIYQKTDN PSNXIGQVVL HLNGKNEVVS DATA SEQUENCE YDQTTLETFK QIQKESLITE XDAVELLYYQ NQLKEYSTVK SCKFGYVAQY DATA SEQUENCE PLTSTQVLAP VWRITVEYXX XXXXXXXTVQ EYFTVNALES TILD 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.327 176.600 -0.455 0.000 0.988 34 K CA 0.000 55.984 56.287 -0.505 0.000 0.838 34 K CB 0.000 31.831 32.500 -1.114 0.000 1.064 35 E N -0.808 119.108 120.200 -0.472 0.000 2.414 35 E HA 0.110 4.460 4.350 0.000 0.000 0.208 35 E C 1.560 178.022 176.600 -0.231 0.000 0.820 35 E CA 1.451 57.699 56.400 -0.254 0.000 1.143 35 E CB -0.070 29.570 29.700 -0.101 0.000 1.150 35 E HN 0.804 nan 8.360 nan 0.000 0.540 36 Y N 0.426 120.702 120.300 -0.040 0.000 2.181 36 Y HA -0.109 4.441 4.550 0.000 0.000 0.284 36 Y C 1.991 177.862 175.900 -0.048 0.000 1.179 36 Y CA 1.573 59.642 58.100 -0.051 0.000 1.179 36 Y CB -0.906 37.527 38.460 -0.046 0.000 0.973 36 Y HN 0.096 nan 8.280 nan 0.000 0.519 37 E N 1.072 121.087 120.200 -0.309 0.000 2.076 37 E HA -0.087 4.264 4.350 0.000 0.000 0.190 37 E C 2.131 178.667 176.600 -0.106 0.000 0.979 37 E CA 1.274 57.597 56.400 -0.127 0.000 0.807 37 E CB -0.470 29.119 29.700 -0.184 0.000 0.761 37 E HN 0.282 nan 8.360 nan 0.000 0.454 38 V N 1.172 120.993 119.914 -0.155 0.000 2.317 38 V HA -0.294 3.826 4.120 0.000 0.000 0.251 38 V C 2.206 178.265 176.094 -0.059 0.000 1.065 38 V CA 1.599 63.841 62.300 -0.097 0.000 1.049 38 V CB -0.478 31.282 31.823 -0.105 0.000 0.651 38 V HN 0.351 nan 8.190 nan 0.000 0.450 39 I N -0.550 119.986 120.570 -0.057 0.000 2.235 39 I HA -0.117 4.053 4.170 0.000 0.000 0.241 39 I C 2.383 178.488 176.117 -0.020 0.000 1.085 39 I CA 1.351 62.627 61.300 -0.040 0.000 1.378 39 I CB -1.232 36.731 38.000 -0.061 0.000 1.076 39 I HN 0.305 nan 8.210 nan 0.000 0.415 40 K N 1.295 121.690 120.400 -0.008 0.000 2.160 40 K HA -0.223 4.097 4.320 0.000 0.000 0.206 40 K C 1.503 178.108 176.600 0.009 0.000 1.047 40 K CA 1.930 58.218 56.287 0.003 0.000 0.930 40 K CB -0.182 32.334 32.500 0.028 0.000 0.720 40 K HN 0.463 nan 8.250 nan 0.000 0.450 41 N N -0.477 118.232 118.700 0.016 0.000 2.325 41 N HA -0.064 4.677 4.740 0.000 0.000 0.182 41 N C 0.731 176.295 175.510 0.091 0.000 1.088 41 N CA 0.715 53.792 53.050 0.045 0.000 0.879 41 N CB 0.053 38.568 38.487 0.047 0.000 0.983 41 N HN -0.037 nan 8.380 nan 0.000 0.471 42 D N 0.476 120.910 120.400 0.056 0.000 2.178 42 D HA -0.058 4.582 4.640 0.000 0.000 0.201 42 D C 1.811 178.180 176.300 0.115 0.000 0.980 42 D CA 0.577 54.619 54.000 0.069 0.000 0.842 42 D CB 0.082 40.899 40.800 0.028 0.000 0.948 42 D HN 0.080 nan 8.370 nan 0.000 0.472 43 V N 0.284 120.261 119.914 0.104 0.000 2.307 43 V HA -0.214 3.906 4.120 0.000 0.000 0.245 43 V C 2.315 178.474 176.094 0.109 0.000 1.045 43 V CA 1.548 63.943 62.300 0.159 0.000 1.024 43 V CB -0.350 31.555 31.823 0.136 0.000 0.651 43 V HN 0.093 nan 8.190 nan 0.000 0.449 44 E N -0.297 119.937 120.200 0.057 0.000 2.070 44 E HA -0.273 4.077 4.350 0.000 0.000 0.197 44 E C 2.095 178.681 176.600 -0.023 0.000 1.004 44 E CA 1.910 58.314 56.400 0.007 0.000 0.805 44 E CB -0.274 29.418 29.700 -0.014 0.000 0.744 44 E HN 0.742 nan 8.360 nan 0.000 0.451 45 H N -0.221 118.843 119.070 -0.010 0.000 2.491 45 H HA 0.006 4.562 4.556 0.000 0.000 0.290 45 H C 0.168 175.479 175.328 -0.028 0.000 1.050 45 H CA 0.954 56.987 56.048 -0.024 0.000 1.309 45 H CB 0.193 29.946 29.762 -0.015 0.000 1.392 45 H HN 0.088 nan 8.280 nan 0.000 0.554 49 A N 1.146 123.814 122.820 -0.254 0.000 1.978 49 A HA -0.150 4.170 4.320 0.000 0.000 0.220 49 A C 0.780 178.267 177.584 -0.162 0.000 1.170 49 A CA 2.335 54.263 52.037 -0.182 0.000 0.636 49 A CB -0.468 18.513 19.000 -0.032 0.000 0.810 49 A HN 0.337 nan 8.150 nan 0.000 0.448 50 D N -0.873 119.416 120.400 -0.185 0.000 2.328 50 D HA 0.097 4.737 4.640 0.000 0.000 0.221 50 D C -0.427 175.687 176.300 -0.311 0.000 1.072 50 D CA 0.089 53.995 54.000 -0.156 0.000 0.850 50 D CB -0.349 40.401 40.800 -0.084 0.000 0.922 50 D HN 0.520 nan 8.370 nan 0.000 0.516 51 H N 0.108 118.904 119.070 -0.456 0.000 2.673 51 H HA -0.172 4.384 4.556 0.000 0.000 0.318 51 H C -0.244 174.822 175.328 -0.437 0.000 0.998 51 H CA 0.482 56.223 56.048 -0.512 0.000 1.045 51 H CB -1.425 27.844 29.762 -0.822 0.000 1.623 51 H HN 0.283 nan 8.280 nan 0.000 0.359 52 I N 1.917 122.284 120.570 -0.338 0.000 2.545 52 I HA 0.197 4.367 4.170 0.000 0.000 0.292 52 I C 0.509 176.320 176.117 -0.510 0.000 1.040 52 I CA -0.522 60.578 61.300 -0.333 0.000 1.068 52 I CB 2.321 40.125 38.000 -0.327 0.000 1.251 52 I HN 0.100 nan 8.210 nan 0.000 0.424 53 T N 4.943 119.252 114.554 -0.408 0.000 2.794 53 T HA 0.507 4.857 4.350 0.000 0.000 0.280 53 T C -0.882 173.570 174.700 -0.413 0.000 0.987 53 T CA -0.375 61.432 62.100 -0.487 0.000 0.993 53 T CB 0.595 69.330 68.868 -0.221 0.000 0.939 53 T HN 0.228 nan 8.240 nan 0.000 0.449 54 Y N 0.752 121.018 120.300 -0.056 0.000 2.342 54 Y HA 0.447 4.997 4.550 0.000 0.000 0.338 54 Y C 0.648 176.529 175.900 -0.032 0.000 0.965 54 Y CA -1.092 56.979 58.100 -0.049 0.000 1.159 54 Y CB 0.550 38.971 38.460 -0.066 0.000 1.157 54 Y HN 0.520 nan 8.280 nan 0.000 0.486 55 E N 3.206 123.461 120.200 0.092 0.000 1.986 55 E HA 0.287 4.637 4.350 0.000 0.000 0.264 55 E C 0.347 176.984 176.600 0.062 0.000 1.023 55 E CA -0.383 56.053 56.400 0.059 0.000 0.834 55 E CB 0.669 30.394 29.700 0.041 0.000 1.111 55 E HN 1.072 nan 8.360 nan 0.000 0.417 56 G N 3.654 112.490 108.800 0.061 0.000 2.333 56 G HA2 -0.285 3.675 3.960 0.000 0.000 0.296 56 G HA3 -0.285 3.675 3.960 0.000 0.000 0.296 56 G C -0.022 174.892 174.900 0.022 0.000 1.059 56 G CA -0.075 45.049 45.100 0.040 0.000 1.050 56 G HN 0.439 nan 8.290 nan 0.000 0.508 57 L N -0.065 121.161 121.223 0.005 0.000 2.289 57 L HA 0.335 4.675 4.340 0.000 0.000 0.285 57 L C 0.787 177.606 176.870 -0.084 0.000 1.049 57 L CA -1.140 53.667 54.840 -0.054 0.000 0.804 57 L CB 1.215 43.223 42.059 -0.086 0.000 1.195 57 L HN 0.267 nan 8.230 nan 0.000 0.428 58 N N 2.147 120.787 118.700 -0.100 0.000 2.440 58 N HA -0.020 4.720 4.740 0.000 0.000 0.265 58 N C 0.534 175.971 175.510 -0.122 0.000 1.239 58 N CA 0.410 53.408 53.050 -0.088 0.000 0.909 58 N CB 0.747 39.198 38.487 -0.060 0.000 1.066 58 N HN 0.440 nan 8.380 nan 0.000 0.474 59 K N 1.387 121.730 120.400 -0.094 0.000 2.365 59 K HA 0.061 4.381 4.320 0.000 0.000 0.197 59 K C -0.104 176.455 176.600 -0.067 0.000 1.042 59 K CA 0.447 56.675 56.287 -0.097 0.000 0.987 59 K CB 0.223 32.672 32.500 -0.085 0.000 0.779 59 K HN 0.580 nan 8.250 nan 0.000 0.484 60 E N 1.337 121.511 120.200 -0.044 0.000 2.338 60 E HA 0.165 4.515 4.350 0.000 0.000 0.272 60 E C -0.217 176.381 176.600 -0.004 0.000 1.029 60 E CA -0.117 56.270 56.400 -0.021 0.000 0.872 60 E CB 1.112 30.807 29.700 -0.009 0.000 1.015 60 E HN 0.167 nan 8.360 nan 0.000 0.417 61 A N 2.749 125.571 122.820 0.003 0.000 2.366 61 A HA 0.407 4.727 4.320 0.000 0.000 0.249 61 A C 0.444 178.050 177.584 0.037 0.000 1.084 61 A CA -0.083 51.970 52.037 0.027 0.000 0.794 61 A CB 0.218 19.224 19.000 0.011 0.000 1.034 61 A HN 0.655 nan 8.150 nan 0.000 0.491 62 T N -0.691 113.901 114.554 0.063 0.000 2.906 62 T HA 0.633 4.983 4.350 0.000 0.000 0.295 62 T C -0.662 174.040 174.700 0.003 0.000 1.075 62 T CA -0.957 61.161 62.100 0.030 0.000 1.005 62 T CB 1.415 70.304 68.868 0.036 0.000 1.136 62 T HN 0.603 nan 8.240 nan 0.000 0.498 63 E N 0.020 120.195 120.200 -0.042 0.000 2.314 63 E HA 0.660 5.010 4.350 0.000 0.000 0.262 63 E C 0.140 176.676 176.600 -0.106 0.000 1.093 63 E CA -0.638 55.710 56.400 -0.086 0.000 0.908 63 E CB 1.591 31.219 29.700 -0.120 0.000 1.091 63 E HN 1.040 nan 8.360 nan 0.000 0.425 64 G N 0.263 108.972 108.800 -0.152 0.000 2.623 64 G HA2 0.507 4.467 3.960 0.000 0.000 0.290 64 G HA3 0.507 4.467 3.960 0.000 0.000 0.290 64 G C -1.959 172.870 174.900 -0.118 0.000 1.437 64 G CA -0.623 44.444 45.100 -0.055 0.000 0.798 64 G HN 0.325 nan 8.290 nan 0.000 0.488 65 Y N -0.267 120.120 120.300 0.145 0.000 2.499 65 Y HA 0.628 5.178 4.550 0.000 0.000 0.347 65 Y C 0.725 176.700 175.900 0.124 0.000 0.987 65 Y CA -0.882 57.296 58.100 0.130 0.000 1.044 65 Y CB 2.362 40.916 38.460 0.156 0.000 1.245 65 Y HN 0.264 nan 8.280 nan 0.000 0.461 66 R N 2.981 123.625 120.500 0.241 0.000 2.254 66 R HA 0.460 4.800 4.340 0.000 0.000 0.318 66 R C -1.107 175.241 176.300 0.081 0.000 1.031 66 R CA -0.513 55.666 56.100 0.132 0.000 0.905 66 R CB 0.600 30.944 30.300 0.073 0.000 1.050 66 R HN 0.445 nan 8.270 nan 0.000 0.456 67 I N 1.988 122.546 120.570 -0.020 0.000 2.607 67 I HA 0.300 4.471 4.170 0.000 0.000 0.305 67 I C 0.693 176.720 176.117 -0.150 0.000 0.995 67 I CA -0.717 60.505 61.300 -0.130 0.000 1.148 67 I CB 1.606 39.393 38.000 -0.354 0.000 1.323 67 I HN 0.565 nan 8.210 nan 0.000 0.461 68 T N 1.239 115.702 114.554 -0.152 0.000 2.841 68 T HA 0.906 5.256 4.350 0.000 0.000 0.285 68 T C -0.623 173.905 174.700 -0.286 0.000 0.991 68 T CA -0.692 61.289 62.100 -0.198 0.000 0.966 68 T CB 1.839 70.623 68.868 -0.140 0.000 0.962 68 T HN 0.867 nan 8.240 nan 0.000 0.438 69 A N 3.349 125.930 122.820 -0.398 0.000 2.413 69 A HA 0.840 5.160 4.320 0.000 0.000 0.307 69 A C -0.627 176.713 177.584 -0.407 0.000 1.087 69 A CA -1.055 50.611 52.037 -0.617 0.000 0.750 69 A CB 1.252 19.582 19.000 -1.117 0.000 1.296 69 A HN 0.776 nan 8.150 nan 0.000 0.423 70 N N 0.841 119.318 118.700 -0.371 0.000 2.487 70 N HA 0.441 5.182 4.740 0.000 0.000 0.292 70 N C -0.444 174.931 175.510 -0.225 0.000 1.108 70 N CA -0.344 52.561 53.050 -0.241 0.000 0.956 70 N CB 1.171 39.545 38.487 -0.188 0.000 1.176 70 N HN 0.695 nan 8.380 nan 0.000 0.484 71 Q N 1.060 120.763 119.800 -0.160 0.000 2.296 71 Q HA 0.103 4.443 4.340 0.000 0.000 0.262 71 Q C -0.634 175.276 176.000 -0.149 0.000 0.981 71 Q CA -0.211 55.517 55.803 -0.126 0.000 0.905 71 Q CB 0.504 29.194 28.738 -0.080 0.000 1.186 71 Q HN 0.265 nan 8.270 nan 0.000 0.399 72 K N 1.800 122.091 120.400 -0.182 0.000 2.401 72 K HA 0.155 4.475 4.320 0.000 0.000 0.278 72 K C -0.916 175.474 176.600 -0.351 0.000 1.018 72 K CA 0.296 56.387 56.287 -0.327 0.000 0.981 72 K CB 0.654 32.854 32.500 -0.499 0.000 0.933 72 K HN 0.438 nan 8.250 nan 0.000 0.477 73 S N 5.188 120.694 115.700 -0.322 0.000 2.601 73 S HA 0.409 4.879 4.470 0.000 0.000 0.312 73 S C -1.075 173.412 174.600 -0.189 0.000 1.107 73 S CA -0.802 57.287 58.200 -0.185 0.000 1.129 73 S CB -0.280 62.856 63.200 -0.106 0.000 0.982 73 S HN 0.436 nan 8.310 nan 0.000 0.469 74 F N 3.821 123.762 119.950 -0.015 0.000 2.504 74 F HA 0.255 4.783 4.527 0.000 0.000 0.369 74 F C 1.456 177.252 175.800 -0.008 0.000 1.082 74 F CA -0.165 57.832 58.000 -0.004 0.000 1.216 74 F CB 0.718 39.718 39.000 0.000 0.000 1.108 74 F HN 0.562 nan 8.300 nan 0.000 0.554 75 S N 2.890 118.677 115.700 0.146 0.000 2.669 75 S HA 0.234 4.704 4.470 0.000 0.000 0.270 75 S C 1.258 175.913 174.600 0.090 0.000 1.225 75 S CA -0.861 57.391 58.200 0.086 0.000 0.991 75 S CB 1.350 64.577 63.200 0.046 0.000 0.987 75 S HN 0.789 nan 8.310 nan 0.000 0.552 76 K N 0.615 121.049 120.400 0.058 0.000 2.103 76 K HA -0.176 4.144 4.320 0.000 0.000 0.207 76 K C 1.739 178.364 176.600 0.041 0.000 1.048 76 K CA 1.934 58.247 56.287 0.044 0.000 0.930 76 K CB -0.215 32.303 32.500 0.031 0.000 0.716 76 K HN 0.799 nan 8.250 nan 0.000 0.444 77 E N -0.151 120.075 120.200 0.043 0.000 2.140 77 E HA -0.094 4.256 4.350 0.000 0.000 0.191 77 E C 1.859 178.489 176.600 0.051 0.000 0.973 77 E CA 0.572 56.995 56.400 0.038 0.000 0.829 77 E CB 0.170 29.888 29.700 0.030 0.000 0.781 77 E HN 0.361 nan 8.360 nan 0.000 0.466 78 E N 1.076 121.319 120.200 0.073 0.000 2.038 78 E HA -0.196 4.154 4.350 0.000 0.000 0.195 78 E C 2.121 178.781 176.600 0.099 0.000 1.000 78 E CA 1.000 57.463 56.400 0.104 0.000 0.803 78 E CB -0.093 29.703 29.700 0.161 0.000 0.750 78 E HN 0.224 nan 8.360 nan 0.000 0.448 79 I N 1.546 122.169 120.570 0.088 0.000 2.127 79 I HA -0.299 3.871 4.170 0.000 0.000 0.241 79 I C 2.573 178.698 176.117 0.013 0.000 1.075 79 I CA 1.669 62.987 61.300 0.031 0.000 1.334 79 I CB -0.459 37.542 38.000 0.002 0.000 1.040 79 I HN 0.214 nan 8.210 nan 0.000 0.405 80 E N 1.522 121.732 120.200 0.018 0.000 2.511 80 E HA -0.027 4.323 4.350 0.000 0.000 0.196 80 E C 1.709 178.322 176.600 0.021 0.000 1.066 80 E CA 0.721 57.128 56.400 0.012 0.000 0.871 80 E CB -0.017 29.689 29.700 0.009 0.000 0.863 80 E HN 0.450 nan 8.360 nan 0.000 0.520 81 A N 1.162 124.001 122.820 0.032 0.000 2.235 81 A HA 0.132 4.452 4.320 0.000 0.000 0.208 81 A C 1.165 178.774 177.584 0.041 0.000 1.172 81 A CA -0.080 51.979 52.037 0.037 0.000 0.786 81 A CB -0.267 18.758 19.000 0.043 0.000 0.804 81 A HN 0.247 nan 8.150 nan 0.000 0.479 82 L N 1.398 122.645 121.223 0.039 0.000 2.404 82 L HA 0.096 4.436 4.340 0.000 0.000 0.277 82 L C 0.671 177.570 176.870 0.049 0.000 1.184 82 L CA -0.261 54.608 54.840 0.048 0.000 1.013 82 L CB -0.084 41.997 42.059 0.037 0.000 1.318 82 L HN 0.254 nan 8.230 nan 0.000 0.435 83 K N 3.035 123.468 120.400 0.055 0.000 2.511 83 K HA -0.104 4.216 4.320 0.000 0.000 0.280 83 K C 0.034 176.682 176.600 0.081 0.000 1.008 83 K CA 0.180 56.500 56.287 0.055 0.000 1.050 83 K CB 0.310 32.839 32.500 0.048 0.000 0.889 83 K HN 0.497 nan 8.250 nan 0.000 0.484 84 D N 2.250 122.693 120.400 0.071 0.000 2.870 84 D HA -0.185 4.455 4.640 0.000 0.000 0.228 84 D C -1.016 175.362 176.300 0.130 0.000 1.147 84 D CA 1.176 55.234 54.000 0.097 0.000 0.757 84 D CB -0.883 39.984 40.800 0.112 0.000 1.091 84 D HN 0.638 nan 8.370 nan 0.000 0.429 85 Q N -0.669 119.167 119.800 0.060 0.000 2.359 85 Q HA 0.554 4.895 4.340 0.000 0.000 0.274 85 Q C -0.327 175.636 176.000 -0.060 0.000 1.074 85 Q CA -0.974 54.814 55.803 -0.024 0.000 0.810 85 Q CB 2.720 31.413 28.738 -0.076 0.000 1.342 85 Q HN -0.190 nan 8.270 nan 0.000 0.427 86 K N 2.167 122.506 120.400 -0.102 0.000 2.324 86 K HA 0.498 4.818 4.320 0.000 0.000 0.253 86 K C -2.609 173.905 176.600 -0.143 0.000 0.932 86 K CA -2.059 54.172 56.287 -0.093 0.000 0.799 86 K CB 1.914 34.379 32.500 -0.059 0.000 1.154 86 K HN 0.431 nan 8.250 nan 0.000 0.425 87 P HA 0.254 nan 4.420 nan 0.000 0.276 87 P C -0.363 176.856 177.300 -0.136 0.000 1.253 87 P CA -0.231 62.777 63.100 -0.154 0.000 0.766 87 P CB 0.674 32.304 31.700 -0.116 0.000 0.845 93 S N -0.626 115.123 115.700 0.081 0.000 2.705 93 S HA 0.460 4.930 4.470 0.000 0.000 0.280 93 S C 0.300 174.928 174.600 0.047 0.000 1.174 93 S CA -0.363 57.870 58.200 0.055 0.000 0.823 93 S CB 1.525 64.756 63.200 0.051 0.000 1.162 93 S HN 0.296 nan 8.310 nan 0.000 0.487 94 D N 1.135 121.555 120.400 0.032 0.000 2.170 94 D HA -0.144 4.496 4.640 0.000 0.000 0.193 94 D C 1.194 177.512 176.300 0.031 0.000 1.004 94 D CA 1.731 55.745 54.000 0.023 0.000 0.860 94 D CB -0.275 40.535 40.800 0.018 0.000 0.931 94 D HN 0.640 nan 8.370 nan 0.000 0.448 95 D N -0.960 119.470 120.400 0.050 0.000 2.162 95 D HA -0.094 4.546 4.640 0.000 0.000 0.203 95 D C 0.157 176.525 176.300 0.113 0.000 0.967 95 D CA 0.711 54.751 54.000 0.066 0.000 0.840 95 D CB 0.309 41.145 40.800 0.060 0.000 0.972 95 D HN 0.235 nan 8.370 nan 0.000 0.482 96 H N 0.024 119.097 119.070 0.005 0.000 2.547 96 H HA 0.356 4.912 4.556 0.000 0.000 0.342 96 H C -0.938 174.399 175.328 0.014 0.000 1.048 96 H CA -0.636 55.416 56.048 0.008 0.000 1.204 96 H CB 0.951 30.716 29.762 0.005 0.000 1.493 96 H HN -0.313 nan 8.280 nan 0.000 0.511 97 K N 3.234 123.386 120.400 -0.412 0.000 2.118 97 K HA 0.454 4.774 4.320 0.000 0.000 0.267 97 K C -0.882 175.476 176.600 -0.403 0.000 0.991 97 K CA -0.917 55.198 56.287 -0.287 0.000 0.916 97 K CB 1.875 34.268 32.500 -0.177 0.000 1.041 97 K HN 0.248 nan 8.250 nan 0.000 0.455 98 V N 2.569 122.417 119.914 -0.110 0.000 2.311 98 V HA 0.128 4.249 4.120 0.000 0.000 0.275 98 V C 0.778 176.970 176.094 0.163 0.000 1.022 98 V CA -0.454 61.859 62.300 0.021 0.000 0.830 98 V CB 0.831 32.717 31.823 0.105 0.000 1.012 98 V HN 1.045 nan 8.190 nan 0.000 0.452 99 T N -0.442 114.188 114.554 0.127 0.000 3.084 99 T HA 0.248 4.598 4.350 0.000 0.000 0.270 99 T C 0.425 175.285 174.700 0.266 0.000 1.008 99 T CA -0.064 62.156 62.100 0.199 0.000 0.900 99 T CB 0.348 69.253 68.868 0.062 0.000 1.084 99 T HN 0.441 nan 8.240 nan 0.000 0.538 100 S N 0.793 116.598 115.700 0.175 0.000 2.750 100 S HA 0.585 5.055 4.470 0.000 0.000 0.276 100 S C -0.965 173.580 174.600 -0.093 0.000 1.165 100 S CA -0.723 57.521 58.200 0.075 0.000 1.047 100 S CB 0.594 63.830 63.200 0.060 0.000 1.056 100 S HN 0.450 nan 8.310 nan 0.000 0.481 101 L N 4.491 125.553 121.223 -0.269 0.000 2.276 101 L HA 0.567 4.907 4.340 0.000 0.000 0.286 101 L C 0.225 176.891 176.870 -0.341 0.000 1.061 101 L CA -0.335 54.241 54.840 -0.440 0.000 0.807 101 L CB 1.330 42.947 42.059 -0.737 0.000 1.177 101 L HN 0.533 nan 8.230 nan 0.000 0.429 105 F N 2.913 122.896 119.950 0.054 0.000 2.467 105 F HA 0.188 4.715 4.527 0.000 0.000 0.362 105 F C 1.681 177.496 175.800 0.026 0.000 1.090 105 F CA 0.545 58.578 58.000 0.055 0.000 1.202 105 F CB 1.409 40.447 39.000 0.064 0.000 1.113 105 F HN 0.839 nan 8.300 nan 0.000 0.541 106 A N 3.511 126.454 122.820 0.206 0.000 1.927 106 A HA -0.201 4.119 4.320 0.000 0.000 0.220 106 A C 0.718 178.370 177.584 0.113 0.000 1.185 106 A CA 1.555 53.663 52.037 0.118 0.000 0.639 106 A CB -0.399 18.658 19.000 0.096 0.000 0.820 106 A HN 0.717 nan 8.150 nan 0.000 0.451 107 N N -0.237 118.546 118.700 0.139 0.000 2.410 107 N HA 0.366 5.106 4.740 0.000 0.000 0.287 107 N C -3.213 172.343 175.510 0.076 0.000 1.044 107 N CA -1.206 51.894 53.050 0.083 0.000 0.881 107 N CB 1.760 40.270 38.487 0.039 0.000 1.405 107 N HN 0.101 nan 8.380 nan 0.000 0.490 108 P HA 0.195 nan 4.420 nan 0.000 0.268 108 P C -0.365 176.902 177.300 -0.054 0.000 1.208 108 P CA 0.066 63.194 63.100 0.048 0.000 0.777 108 P CB 1.145 32.881 31.700 0.060 0.000 0.875 109 I N 1.126 121.619 120.570 -0.128 0.000 2.382 109 I HA 0.350 4.520 4.170 0.000 0.000 0.286 109 I C 0.692 176.745 176.117 -0.107 0.000 1.002 109 I CA -1.039 60.151 61.300 -0.184 0.000 1.135 109 I CB 1.554 39.326 38.000 -0.380 0.000 1.288 109 I HN 0.330 nan 8.210 nan 0.000 0.448 110 A N 7.806 130.581 122.820 -0.075 0.000 2.531 110 A HA 0.502 4.822 4.320 0.000 0.000 0.236 110 A C -0.398 177.157 177.584 -0.048 0.000 1.062 110 A CA 0.354 52.363 52.037 -0.046 0.000 0.760 110 A CB 0.203 19.181 19.000 -0.036 0.000 0.995 110 A HN 0.716 nan 8.150 nan 0.000 0.501 111 L N 1.774 122.980 121.223 -0.027 0.000 2.386 111 L HA 0.362 4.702 4.340 0.000 0.000 0.271 111 L C 0.741 177.604 176.870 -0.011 0.000 0.993 111 L CA -0.668 54.161 54.840 -0.019 0.000 0.819 111 L CB 1.991 44.047 42.059 -0.006 0.000 1.294 111 L HN 0.844 nan 8.230 nan 0.000 0.414 112 S N 1.432 117.126 115.700 -0.011 0.000 2.550 112 S HA -0.027 4.443 4.470 0.000 0.000 0.285 112 S C 1.088 175.685 174.600 -0.005 0.000 1.326 112 S CA 0.194 58.390 58.200 -0.008 0.000 1.037 112 S CB 0.584 63.781 63.200 -0.006 0.000 0.838 112 S HN 0.691 nan 8.310 nan 0.000 0.519 113 K N 3.461 123.857 120.400 -0.006 0.000 1.995 113 K HA 0.013 4.333 4.320 0.000 0.000 0.207 113 K C 1.729 178.324 176.600 -0.007 0.000 1.041 113 K CA 1.044 57.328 56.287 -0.005 0.000 0.942 113 K CB -0.225 32.272 32.500 -0.005 0.000 0.731 113 K HN 0.548 nan 8.250 nan 0.000 0.439 114 K N 0.492 120.888 120.400 -0.007 0.000 2.393 114 K HA 0.009 4.329 4.320 0.000 0.000 0.193 114 K C 0.543 177.138 176.600 -0.007 0.000 1.026 114 K CA 0.406 56.689 56.287 -0.008 0.000 1.064 114 K CB 0.355 32.851 32.500 -0.007 0.000 0.833 114 K HN 0.036 nan 8.250 nan 0.000 0.521 115 D N 0.794 121.191 120.400 -0.005 0.000 2.559 115 D HA 0.123 4.763 4.640 0.000 0.000 0.234 115 D C 0.873 177.174 176.300 0.000 0.000 1.226 115 D CA -0.161 53.838 54.000 -0.003 0.000 0.830 115 D CB 0.107 40.906 40.800 -0.001 0.000 1.028 115 D HN 0.071 nan 8.370 nan 0.000 0.492 116 I N 0.151 120.719 120.570 -0.003 0.000 2.335 116 I HA -0.233 3.937 4.170 0.000 0.000 0.251 116 I C 1.642 177.767 176.117 0.013 0.000 1.129 116 I CA 1.367 62.669 61.300 0.002 0.000 1.402 116 I CB 0.378 38.375 38.000 -0.006 0.000 1.069 116 I HN 0.044 nan 8.210 nan 0.000 0.424 117 E N 0.225 120.427 120.200 0.003 0.000 2.076 117 E HA -0.188 4.162 4.350 0.000 0.000 0.190 117 E C 1.663 178.293 176.600 0.050 0.000 0.979 117 E CA 1.178 57.583 56.400 0.008 0.000 0.807 117 E CB -0.093 29.593 29.700 -0.023 0.000 0.761 117 E HN 0.530 nan 8.360 nan 0.000 0.454 118 D N 1.301 121.722 120.400 0.035 0.000 2.097 118 D HA -0.141 4.499 4.640 0.000 0.000 0.195 118 D C 1.486 177.814 176.300 0.046 0.000 0.989 118 D CA 1.141 55.166 54.000 0.042 0.000 0.827 118 D CB -0.337 40.477 40.800 0.023 0.000 0.966 118 D HN 0.084 nan 8.370 nan 0.000 0.456 119 D N 0.708 121.126 120.400 0.030 0.000 2.123 119 D HA -0.117 4.523 4.640 0.000 0.000 0.196 119 D C 1.998 178.318 176.300 0.033 0.000 0.992 119 D CA 1.491 55.500 54.000 0.016 0.000 0.833 119 D CB -0.261 40.541 40.800 0.002 0.000 0.954 119 D HN 0.159 nan 8.370 nan 0.000 0.455 120 A N 0.475 123.347 122.820 0.086 0.000 1.877 120 A HA -0.214 4.107 4.320 0.000 0.000 0.216 120 A C 2.100 179.810 177.584 0.209 0.000 1.186 120 A CA 1.194 53.335 52.037 0.173 0.000 0.620 120 A CB -0.483 18.691 19.000 0.290 0.000 0.822 120 A HN 0.066 nan 8.150 nan 0.000 0.443 121 Q N -0.469 119.489 119.800 0.264 0.000 2.077 121 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 121 Q C 2.435 178.459 176.000 0.040 0.000 0.989 121 Q CA 1.901 57.835 55.803 0.217 0.000 0.853 121 Q CB -0.674 28.176 28.738 0.187 0.000 0.907 121 Q HN 0.662 nan 8.270 nan 0.000 0.418 122 A N 0.537 123.370 122.820 0.021 0.000 1.930 122 A HA -0.157 4.163 4.320 0.000 0.000 0.217 122 A C 2.109 179.655 177.584 -0.063 0.000 1.175 122 A CA 1.247 53.273 52.037 -0.018 0.000 0.627 122 A CB -0.590 18.402 19.000 -0.014 0.000 0.815 122 A HN 0.346 nan 8.150 nan 0.000 0.443 123 L N 0.035 121.207 121.223 -0.085 0.000 2.017 123 L HA -0.118 4.222 4.340 0.000 0.000 0.208 123 L C 2.363 179.121 176.870 -0.187 0.000 1.073 123 L CA 2.098 56.853 54.840 -0.141 0.000 0.745 123 L CB -0.584 41.385 42.059 -0.150 0.000 0.894 123 L HN 0.155 nan 8.230 nan 0.000 0.432 124 V N -1.258 118.496 119.914 -0.267 0.000 2.307 124 V HA -0.215 3.905 4.120 0.000 0.000 0.245 124 V C 2.605 178.567 176.094 -0.220 0.000 1.045 124 V CA 1.742 63.811 62.300 -0.385 0.000 1.024 124 V CB -0.680 30.703 31.823 -0.733 0.000 0.651 124 V HN 0.471 nan 8.190 nan 0.000 0.449 125 S N 0.764 116.387 115.700 -0.128 0.000 2.359 125 S HA -0.187 4.283 4.470 0.000 0.000 0.224 125 S C 2.195 176.767 174.600 -0.046 0.000 1.035 125 S CA 1.959 60.126 58.200 -0.053 0.000 1.018 125 S CB -0.297 62.892 63.200 -0.020 0.000 0.876 125 S HN 0.815 nan 8.310 nan 0.000 0.448 126 S N 0.011 115.679 115.700 -0.054 0.000 2.478 126 S HA 0.223 4.693 4.470 0.000 0.000 0.222 126 S C 1.440 176.021 174.600 -0.031 0.000 1.008 126 S CA 0.293 58.471 58.200 -0.036 0.000 0.928 126 S CB 0.034 63.213 63.200 -0.036 0.000 0.781 126 S HN 0.352 nan 8.310 nan 0.000 0.518 127 K N -0.235 120.133 120.400 -0.052 0.000 2.436 127 K HA 0.442 4.762 4.320 0.000 0.000 0.198 127 K C -0.042 176.539 176.600 -0.031 0.000 1.174 127 K CA 0.009 56.289 56.287 -0.011 0.000 0.951 127 K CB 0.478 32.991 32.500 0.022 0.000 1.040 127 K HN 0.332 nan 8.250 nan 0.000 0.536 128 I N 1.733 122.219 120.570 -0.140 0.000 2.577 128 I HA 0.079 4.249 4.170 0.000 0.000 0.300 128 I C 0.336 176.426 176.117 -0.045 0.000 0.990 128 I CA -0.565 60.617 61.300 -0.198 0.000 1.283 128 I CB 1.245 38.966 38.000 -0.465 0.000 1.411 128 I HN 0.071 nan 8.210 nan 0.000 0.515 129 Q N 4.083 123.913 119.800 0.051 0.000 2.313 129 Q HA -0.004 4.336 4.340 0.000 0.000 0.266 129 Q C -0.630 175.471 176.000 0.168 0.000 0.989 129 Q CA 0.008 55.888 55.803 0.128 0.000 0.890 129 Q CB 0.424 29.292 28.738 0.216 0.000 1.200 129 Q HN 0.547 nan 8.270 nan 0.000 0.396 130 D N 2.542 123.030 120.400 0.147 0.000 2.772 130 D HA -0.196 4.444 4.640 0.000 0.000 0.233 130 D C 0.771 177.220 176.300 0.249 0.000 1.143 130 D CA 0.944 55.051 54.000 0.178 0.000 0.700 130 D CB -1.341 39.592 40.800 0.221 0.000 1.076 130 D HN 0.859 nan 8.370 nan 0.000 0.430 131 G N 1.522 110.405 108.800 0.138 0.000 2.459 131 G HA2 -0.340 3.620 3.960 0.000 0.000 0.217 131 G HA3 -0.340 3.620 3.960 0.000 0.000 0.217 131 G C 1.433 176.435 174.900 0.170 0.000 1.183 131 G CA 1.319 46.482 45.100 0.105 0.000 0.776 131 G HN 0.520 nan 8.290 nan 0.000 0.552 132 E N 1.494 121.746 120.200 0.087 0.000 2.197 132 E HA -0.278 4.072 4.350 0.000 0.000 0.205 132 E C 1.712 178.344 176.600 0.053 0.000 1.029 132 E CA 1.584 58.014 56.400 0.050 0.000 0.828 132 E CB -0.610 29.097 29.700 0.011 0.000 0.737 132 E HN 0.476 nan 8.360 nan 0.000 0.464 133 K N -0.188 120.249 120.400 0.061 0.000 2.551 133 K HA 0.061 4.381 4.320 0.000 0.000 0.192 133 K C -0.277 176.205 176.600 -0.197 0.000 1.027 133 K CA 0.091 56.324 56.287 -0.090 0.000 1.059 133 K CB -0.066 32.342 32.500 -0.153 0.000 0.831 133 K HN 0.156 nan 8.250 nan 0.000 0.508 134 Y N 0.684 121.023 120.300 0.064 0.000 2.468 134 Y HA 0.329 4.879 4.550 0.000 0.000 0.342 134 Y C -0.135 175.906 175.900 0.235 0.000 1.021 134 Y CA -1.098 57.101 58.100 0.166 0.000 1.079 134 Y CB 1.682 40.240 38.460 0.164 0.000 1.226 134 Y HN -0.259 nan 8.280 nan 0.000 0.460 135 K N 2.573 123.243 120.400 0.449 0.000 2.378 135 K HA 0.479 4.799 4.320 0.000 0.000 0.252 135 K C -1.478 175.338 176.600 0.360 0.000 0.931 135 K CA -1.034 55.450 56.287 0.328 0.000 0.794 135 K CB 1.345 33.833 32.500 -0.019 0.000 1.181 135 K HN 0.619 nan 8.250 nan 0.000 0.425 136 L N 5.838 127.107 121.223 0.077 0.000 2.559 136 L HA -0.025 4.315 4.340 0.000 0.000 0.274 136 L C 0.385 177.201 176.870 -0.091 0.000 1.205 136 L CA 0.768 55.288 54.840 -0.534 0.000 0.907 136 L CB 0.036 41.782 42.059 -0.522 0.000 1.153 136 L HN 0.926 nan 8.230 nan 0.000 0.490 137 W N 5.764 126.756 121.300 -0.513 0.000 2.678 137 W HA 0.133 4.793 4.660 0.000 0.000 0.282 137 W C 0.245 176.500 176.519 -0.440 0.000 1.137 137 W CA -0.073 56.921 57.345 -0.585 0.000 1.515 137 W CB 0.531 29.240 29.460 -1.252 0.000 1.101 137 W HN 0.565 nan 8.180 nan 0.000 0.564 138 K N 1.019 121.106 120.400 -0.521 0.000 2.543 138 K HA 0.309 4.629 4.320 0.000 0.000 0.255 138 K C -1.792 174.623 176.600 -0.307 0.000 0.934 138 K CA -0.458 55.518 56.287 -0.519 0.000 0.810 138 K CB 2.392 34.585 32.500 -0.512 0.000 1.315 138 K HN -0.252 nan 8.250 nan 0.000 0.433 139 V N 3.151 122.916 119.914 -0.248 0.000 2.350 139 V HA 0.218 4.339 4.120 0.000 0.000 0.276 139 V C -0.475 175.550 176.094 -0.116 0.000 1.028 139 V CA -0.630 61.578 62.300 -0.153 0.000 0.860 139 V CB 1.261 33.010 31.823 -0.123 0.000 0.990 139 V HN 0.696 nan 8.190 nan 0.000 0.453 140 D N 4.666 125.020 120.400 -0.076 0.000 2.473 140 D HA 0.250 4.890 4.640 0.000 0.000 0.226 140 D C 0.965 177.250 176.300 -0.024 0.000 1.089 140 D CA -0.373 53.598 54.000 -0.049 0.000 0.883 140 D CB 1.163 41.947 40.800 -0.027 0.000 1.029 140 D HN 0.426 nan 8.370 nan 0.000 0.517 141 K N 0.803 121.187 120.400 -0.027 0.000 2.097 141 K HA -0.084 4.236 4.320 0.000 0.000 0.205 141 K C 1.815 178.415 176.600 0.000 0.000 1.050 141 K CA 0.839 57.118 56.287 -0.013 0.000 0.938 141 K CB 0.094 32.583 32.500 -0.018 0.000 0.718 141 K HN 0.339 nan 8.250 nan 0.000 0.442 142 S N 1.041 116.742 115.700 0.000 0.000 2.453 142 S HA -0.025 4.445 4.470 0.000 0.000 0.231 142 S C 1.484 176.097 174.600 0.022 0.000 1.005 142 S CA 0.743 58.949 58.200 0.010 0.000 0.949 142 S CB -0.009 63.195 63.200 0.007 0.000 0.774 142 S HN 0.239 nan 8.310 nan 0.000 0.510 143 K N 0.867 121.283 120.400 0.026 0.000 2.358 143 K HA 0.254 4.574 4.320 0.000 0.000 0.200 143 K C -0.487 176.148 176.600 0.058 0.000 1.030 143 K CA -0.262 56.052 56.287 0.046 0.000 1.097 143 K CB 0.201 32.731 32.500 0.050 0.000 0.862 143 K HN 0.183 nan 8.250 nan 0.000 0.534 144 K N 2.352 122.777 120.400 0.041 0.000 3.451 144 K HA -0.233 4.087 4.320 0.000 0.000 0.273 144 K C -0.671 175.962 176.600 0.055 0.000 0.944 144 K CA 1.125 57.441 56.287 0.048 0.000 0.734 144 K CB -1.681 30.857 32.500 0.064 0.000 1.437 144 K HN 0.576 nan 8.250 nan 0.000 0.454 145 E N -0.076 120.134 120.200 0.018 0.000 2.408 145 E HA 0.637 4.987 4.350 0.000 0.000 0.275 145 E C -0.832 175.755 176.600 -0.020 0.000 0.935 145 E CA -1.163 55.221 56.400 -0.026 0.000 0.775 145 E CB 1.806 31.442 29.700 -0.107 0.000 1.277 145 E HN 0.149 nan 8.360 nan 0.000 0.455 146 I N 2.417 122.988 120.570 0.001 0.000 2.447 146 I HA 0.377 4.548 4.170 0.000 0.000 0.287 146 I C -0.558 175.601 176.117 0.070 0.000 1.023 146 I CA -0.959 60.346 61.300 0.009 0.000 1.083 146 I CB 1.452 39.505 38.000 0.087 0.000 1.245 146 I HN 0.458 nan 8.210 nan 0.000 0.434 147 I N 5.711 126.256 120.570 -0.041 0.000 2.354 147 I HA 0.411 4.581 4.170 0.000 0.000 0.292 147 I C -0.944 175.134 176.117 -0.067 0.000 0.989 147 I CA -0.464 60.877 61.300 0.068 0.000 1.188 147 I CB 1.187 39.246 38.000 0.099 0.000 1.342 147 I HN 0.298 nan 8.210 nan 0.000 0.457 148 F N 5.276 125.289 119.950 0.106 0.000 2.482 148 F HA 0.530 5.057 4.527 0.000 0.000 0.331 148 F C -0.326 175.721 175.800 0.412 0.000 1.115 148 F CA -0.573 57.545 58.000 0.196 0.000 0.955 148 F CB 1.412 40.531 39.000 0.198 0.000 1.136 148 F HN 0.155 nan 8.300 nan 0.000 0.452 149 F N 1.483 121.731 119.950 0.497 0.000 2.421 149 F HA 0.347 4.874 4.527 0.000 0.000 0.337 149 F C 0.507 176.473 175.800 0.277 0.000 1.105 149 F CA -1.515 56.682 58.000 0.329 0.000 1.049 149 F CB 1.067 40.156 39.000 0.149 0.000 1.139 149 F HN 0.448 nan 8.300 nan 0.000 0.479 150 Q N 1.346 121.293 119.800 0.245 0.000 2.428 150 Q HA 0.270 4.610 4.340 0.000 0.000 0.276 150 Q C 0.007 175.977 176.000 -0.051 0.000 1.059 150 Q CA 0.210 55.857 55.803 -0.260 0.000 0.923 150 Q CB 0.762 29.295 28.738 -0.341 0.000 1.283 150 Q HN 0.868 nan 8.270 nan 0.000 0.447 151 T N 0.254 114.725 114.554 -0.138 0.000 2.927 151 T HA 0.498 4.849 4.350 0.000 0.000 0.286 151 T C -1.518 173.104 174.700 -0.130 0.000 1.040 151 T CA -0.699 61.344 62.100 -0.096 0.000 1.010 151 T CB 1.072 69.846 68.868 -0.156 0.000 1.177 151 T HN 0.593 nan 8.240 nan 0.000 0.546 152 Y N 0.237 120.386 120.300 -0.251 0.000 2.346 152 Y HA 0.398 4.948 4.550 0.000 0.000 0.332 152 Y C 0.112 175.885 175.900 -0.212 0.000 0.985 152 Y CA -0.640 57.213 58.100 -0.412 0.000 1.112 152 Y CB 1.200 39.281 38.460 -0.632 0.000 1.170 152 Y HN 1.040 nan 8.280 nan 0.000 0.447 153 E N 4.055 123.808 120.200 -0.745 0.000 2.294 153 E HA -0.289 4.062 4.350 0.000 0.000 0.228 153 E C 1.065 177.394 176.600 -0.451 0.000 1.253 153 E CA 0.998 57.096 56.400 -0.503 0.000 0.716 153 E CB -1.337 28.147 29.700 -0.361 0.000 1.184 153 E HN 1.247 nan 8.360 nan 0.000 0.374 154 G N 0.039 108.614 108.800 -0.376 0.000 2.155 154 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 154 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 154 G C -0.028 174.651 174.900 -0.367 0.000 0.983 154 G CA 0.664 45.548 45.100 -0.359 0.000 0.676 154 G HN 0.539 nan 8.290 nan 0.000 0.528 155 H N -0.894 118.178 119.070 0.004 0.000 2.472 155 H HA 0.431 4.987 4.556 0.000 0.000 0.338 155 H C 0.327 175.640 175.328 -0.026 0.000 1.133 155 H CA -1.020 55.068 56.048 0.065 0.000 1.216 155 H CB 0.634 30.602 29.762 0.344 0.000 1.497 155 H HN 0.234 nan 8.280 nan 0.000 0.500 156 Y N 1.203 121.490 120.300 -0.022 0.000 2.702 156 Y HA -0.059 4.491 4.550 0.000 0.000 0.336 156 Y C 1.300 177.017 175.900 -0.305 0.000 1.235 156 Y CA 0.249 58.163 58.100 -0.311 0.000 1.492 156 Y CB 0.319 38.224 38.460 -0.926 0.000 1.308 156 Y HN 0.409 nan 8.280 nan 0.000 0.589 157 I N 5.279 125.829 120.570 -0.034 0.000 2.241 157 I HA 0.054 4.224 4.170 0.000 0.000 0.294 157 I C -0.640 175.270 176.117 -0.345 0.000 1.145 157 I CA -0.369 60.872 61.300 -0.099 0.000 1.261 157 I CB -0.510 37.450 38.000 -0.065 0.000 1.475 157 I HN 0.510 nan 8.210 nan 0.000 0.533 158 Y N 5.536 125.687 120.300 -0.247 0.000 2.610 158 Y HA 0.075 4.625 4.550 0.000 0.000 0.332 158 Y C 0.852 176.377 175.900 -0.625 0.000 1.201 158 Y CA 0.210 57.982 58.100 -0.546 0.000 1.465 158 Y CB 0.438 38.707 38.460 -0.318 0.000 1.283 158 Y HN 0.534 nan 8.280 nan 0.000 0.563 159 Q N 1.246 120.570 119.800 -0.793 0.000 2.648 159 Q HA 0.471 4.811 4.340 0.000 0.000 0.300 159 Q C -1.571 174.231 176.000 -0.330 0.000 0.954 159 Q CA -1.512 53.986 55.803 -0.508 0.000 0.757 159 Q CB 1.800 30.232 28.738 -0.510 0.000 1.482 159 Q HN 0.450 nan 8.270 nan 0.000 0.437 160 K N 1.100 121.416 120.400 -0.139 0.000 2.270 160 K HA 0.178 4.498 4.320 0.000 0.000 0.276 160 K C 0.275 176.908 176.600 0.056 0.000 1.023 160 K CA 0.389 56.669 56.287 -0.012 0.000 0.955 160 K CB 0.698 33.203 32.500 0.007 0.000 0.975 160 K HN 0.771 nan 8.250 nan 0.000 0.471 161 T N -1.362 113.281 114.554 0.148 0.000 3.243 161 T HA 0.140 4.490 4.350 0.000 0.000 0.264 161 T C 0.081 174.860 174.700 0.133 0.000 1.000 161 T CA -0.322 61.895 62.100 0.195 0.000 0.901 161 T CB -0.055 68.987 68.868 0.289 0.000 1.083 161 T HN 0.370 nan 8.240 nan 0.000 0.559 162 D N 2.064 122.522 120.400 0.096 0.000 2.240 162 D HA 0.163 4.803 4.640 0.000 0.000 0.206 162 D C 0.788 177.131 176.300 0.071 0.000 0.963 162 D CA 0.709 54.754 54.000 0.076 0.000 0.863 162 D CB 0.181 41.017 40.800 0.059 0.000 0.973 162 D HN 0.844 nan 8.370 nan 0.000 0.501 163 N N -2.342 116.401 118.700 0.072 0.000 3.355 163 N HA 0.179 4.919 4.740 0.000 0.000 0.238 163 N C -2.674 172.877 175.510 0.068 0.000 1.466 163 N CA -0.950 52.141 53.050 0.067 0.000 0.882 163 N CB 1.081 39.599 38.487 0.052 0.000 1.406 163 N HN -0.378 nan 8.380 nan 0.000 0.500 164 P HA 0.165 nan 4.420 nan 0.000 0.231 164 P C 0.659 177.991 177.300 0.052 0.000 1.168 164 P CA 0.441 63.580 63.100 0.066 0.000 0.779 164 P CB 0.202 31.942 31.700 0.065 0.000 0.844 165 S N -0.351 115.375 115.700 0.042 0.000 2.359 165 S HA -0.113 4.357 4.470 0.000 0.000 0.223 165 S C 1.194 175.810 174.600 0.026 0.000 1.039 165 S CA 1.197 59.416 58.200 0.033 0.000 1.042 165 S CB -0.721 62.495 63.200 0.028 0.000 0.915 165 S HN 0.290 nan 8.310 nan 0.000 0.439 169 G N 2.906 111.757 108.800 0.084 0.000 3.743 169 G HA2 0.595 4.555 3.960 0.000 0.000 0.289 169 G HA3 0.595 4.555 3.960 0.000 0.000 0.289 169 G C -1.258 173.845 174.900 0.338 0.000 2.097 169 G CA -0.163 45.043 45.100 0.176 0.000 0.624 169 G HN 0.250 nan 8.290 nan 0.000 0.402 170 Q N -0.112 119.950 119.800 0.437 0.000 2.456 170 Q HA 0.693 5.033 4.340 0.000 0.000 0.283 170 Q C -1.148 175.068 176.000 0.361 0.000 1.084 170 Q CA -1.102 55.017 55.803 0.527 0.000 0.801 170 Q CB 3.549 32.533 28.738 0.411 0.000 1.434 170 Q HN 0.189 nan 8.270 nan 0.000 0.419 171 V N 1.438 121.476 119.914 0.207 0.000 2.495 171 V HA 0.452 4.572 4.120 0.000 0.000 0.298 171 V C -0.740 175.461 176.094 0.178 0.000 1.031 171 V CA -0.691 61.605 62.300 -0.006 0.000 0.871 171 V CB 1.849 33.403 31.823 -0.449 0.000 0.988 171 V HN 0.522 nan 8.190 nan 0.000 0.432 172 V N 6.307 126.309 119.914 0.147 0.000 2.349 172 V HA 0.407 4.527 4.120 0.000 0.000 0.284 172 V C -0.091 175.995 176.094 -0.012 0.000 1.014 172 V CA -0.427 61.918 62.300 0.076 0.000 0.826 172 V CB 1.368 33.195 31.823 0.007 0.000 1.009 172 V HN 0.647 nan 8.190 nan 0.000 0.431 173 L N 4.886 126.136 121.223 0.046 0.000 2.397 173 L HA 0.456 4.796 4.340 0.000 0.000 0.271 173 L C 0.093 176.908 176.870 -0.092 0.000 1.148 173 L CA -0.202 54.685 54.840 0.079 0.000 0.825 173 L CB 0.353 42.501 42.059 0.148 0.000 1.117 173 L HN 0.561 nan 8.230 nan 0.000 0.456 174 H N 4.550 123.719 119.070 0.166 0.000 2.511 174 H HA 0.468 5.025 4.556 0.000 0.000 0.328 174 H C -0.456 174.939 175.328 0.110 0.000 1.044 174 H CA -0.493 55.626 56.048 0.119 0.000 1.212 174 H CB 1.680 31.500 29.762 0.096 0.000 1.428 174 H HN 0.389 nan 8.280 nan 0.000 0.483 175 L N 2.550 123.878 121.223 0.175 0.000 2.365 175 L HA 0.425 4.765 4.340 0.000 0.000 0.267 175 L C 0.183 177.114 176.870 0.101 0.000 1.033 175 L CA -0.674 54.237 54.840 0.119 0.000 0.802 175 L CB 1.220 43.325 42.059 0.076 0.000 1.267 175 L HN 0.553 nan 8.230 nan 0.000 0.457 176 N N -0.771 117.973 118.700 0.073 0.000 2.521 176 N HA 0.480 5.220 4.740 0.000 0.000 0.269 176 N C -0.084 175.449 175.510 0.039 0.000 1.079 176 N CA 0.555 53.638 53.050 0.055 0.000 0.980 176 N CB 1.696 40.217 38.487 0.056 0.000 1.667 176 N HN 0.871 nan 8.380 nan 0.000 0.498 177 G N 2.607 111.425 108.800 0.030 0.000 3.031 177 G HA2 -0.302 3.658 3.960 0.000 0.000 0.289 177 G HA3 -0.302 3.658 3.960 0.000 0.000 0.289 177 G C -0.201 174.709 174.900 0.017 0.000 1.393 177 G CA 0.025 45.138 45.100 0.021 0.000 1.010 177 G HN 0.536 nan 8.290 nan 0.000 0.579 178 K N 2.356 122.764 120.400 0.014 0.000 3.001 178 K HA 0.212 4.533 4.320 0.000 0.000 0.257 178 K C 0.473 177.078 176.600 0.010 0.000 1.290 178 K CA 0.115 56.407 56.287 0.009 0.000 1.252 178 K CB -0.665 31.838 32.500 0.005 0.000 1.656 178 K HN 0.481 nan 8.250 nan 0.000 0.351 179 N N 2.116 120.825 118.700 0.015 0.000 2.716 179 N HA -0.198 4.543 4.740 0.000 0.000 0.250 179 N C -1.036 174.483 175.510 0.016 0.000 1.033 179 N CA 1.146 54.206 53.050 0.017 0.000 0.727 179 N CB -0.646 37.846 38.487 0.009 0.000 0.950 179 N HN 0.586 nan 8.380 nan 0.000 0.541 180 E N 0.168 120.382 120.200 0.023 0.000 2.146 180 E HA 0.305 4.655 4.350 0.000 0.000 0.282 180 E C 0.058 176.689 176.600 0.051 0.000 0.989 180 E CA -0.650 55.761 56.400 0.019 0.000 0.799 180 E CB 1.699 31.409 29.700 0.017 0.000 1.088 180 E HN -0.065 nan 8.360 nan 0.000 0.397 181 V N 4.793 124.731 119.914 0.041 0.000 2.397 181 V HA -0.055 4.065 4.120 0.000 0.000 0.262 181 V C 1.218 177.444 176.094 0.220 0.000 1.047 181 V CA 0.158 62.530 62.300 0.120 0.000 1.003 181 V CB 0.577 32.450 31.823 0.083 0.000 1.037 181 V HN 0.612 nan 8.190 nan 0.000 0.480 182 V N 3.638 123.704 119.914 0.252 0.000 2.331 182 V HA 0.023 4.143 4.120 0.000 0.000 0.242 182 V C 1.071 177.378 176.094 0.354 0.000 1.034 182 V CA 1.592 64.047 62.300 0.257 0.000 1.027 182 V CB -0.011 31.903 31.823 0.152 0.000 0.667 182 V HN 0.925 nan 8.190 nan 0.000 0.457 183 S N -0.491 115.401 115.700 0.321 0.000 2.705 183 S HA 0.742 5.212 4.470 0.000 0.000 0.280 183 S C -1.232 173.584 174.600 0.359 0.000 1.174 183 S CA -0.574 57.736 58.200 0.182 0.000 0.823 183 S CB 2.212 65.415 63.200 0.005 0.000 1.162 183 S HN 0.587 nan 8.310 nan 0.000 0.487 184 Y N -0.940 119.386 120.300 0.043 0.000 2.581 184 Y HA 0.765 5.315 4.550 0.000 0.000 0.337 184 Y C -1.906 174.017 175.900 0.040 0.000 1.108 184 Y CA -1.008 57.150 58.100 0.096 0.000 1.033 184 Y CB 0.981 39.437 38.460 -0.007 0.000 1.318 184 Y HN 0.554 nan 8.280 nan 0.000 0.459 185 D N 2.611 123.111 120.400 0.166 0.000 2.192 185 D HA 0.301 4.941 4.640 0.000 0.000 0.246 185 D C -1.303 175.069 176.300 0.121 0.000 1.042 185 D CA -0.321 53.713 54.000 0.055 0.000 0.847 185 D CB 2.297 43.184 40.800 0.146 0.000 1.186 185 D HN 0.698 nan 8.370 nan 0.000 0.461 186 Q N 0.719 120.545 119.800 0.044 0.000 2.315 186 Q HA 0.503 4.843 4.340 0.000 0.000 0.273 186 Q C -1.458 174.650 176.000 0.181 0.000 1.053 186 Q CA -0.686 55.193 55.803 0.126 0.000 0.817 186 Q CB 2.084 30.917 28.738 0.158 0.000 1.326 186 Q HN 0.571 nan 8.270 nan 0.000 0.423 187 T N -0.445 114.278 114.554 0.281 0.000 2.900 187 T HA 0.789 5.140 4.350 0.000 0.000 0.295 187 T C -0.757 174.173 174.700 0.384 0.000 1.044 187 T CA -0.545 61.753 62.100 0.330 0.000 0.995 187 T CB 1.985 70.982 68.868 0.215 0.000 1.072 187 T HN 0.437 nan 8.240 nan 0.000 0.473 188 T N 2.533 117.265 114.554 0.297 0.000 2.952 188 T HA 0.558 4.908 4.350 0.000 0.000 0.305 188 T C -0.518 174.206 174.700 0.041 0.000 1.064 188 T CA -0.777 61.457 62.100 0.223 0.000 1.008 188 T CB 1.160 70.168 68.868 0.234 0.000 1.078 188 T HN 0.659 nan 8.240 nan 0.000 0.459 189 L N 2.923 124.153 121.223 0.012 0.000 2.343 189 L HA 0.727 5.067 4.340 0.000 0.000 0.275 189 L C 0.504 177.304 176.870 -0.117 0.000 1.056 189 L CA -0.650 54.112 54.840 -0.129 0.000 0.804 189 L CB 1.123 43.066 42.059 -0.194 0.000 1.203 189 L HN 0.809 nan 8.230 nan 0.000 0.440 190 E N -0.172 119.862 120.200 -0.276 0.000 2.458 190 E HA 0.420 4.770 4.350 0.000 0.000 0.278 190 E C -1.059 175.368 176.600 -0.289 0.000 1.004 190 E CA -0.963 55.346 56.400 -0.151 0.000 0.823 190 E CB 1.765 31.415 29.700 -0.083 0.000 1.396 190 E HN 0.425 nan 8.360 nan 0.000 0.463 191 T N 0.636 115.149 114.554 -0.069 0.000 3.655 191 T HA -0.188 4.162 4.350 0.000 0.000 0.396 191 T C -0.660 173.963 174.700 -0.128 0.000 0.764 191 T CA 0.647 62.710 62.100 -0.062 0.000 2.058 191 T CB -1.958 66.849 68.868 -0.101 0.000 1.737 191 T HN 0.345 nan 8.240 nan 0.000 0.746 192 F N 1.484 121.408 119.950 -0.043 0.000 2.484 192 F HA 0.462 4.989 4.527 0.000 0.000 0.360 192 F C 1.163 176.931 175.800 -0.053 0.000 1.101 192 F CA -0.081 57.888 58.000 -0.050 0.000 1.251 192 F CB 0.780 39.814 39.000 0.057 0.000 1.132 192 F HN 0.079 nan 8.300 nan 0.000 0.570 193 K N 2.384 122.812 120.400 0.046 0.000 2.324 193 K HA 0.311 4.631 4.320 0.000 0.000 0.253 193 K C -0.962 175.630 176.600 -0.013 0.000 0.932 193 K CA -0.875 55.418 56.287 0.009 0.000 0.799 193 K CB 1.754 34.239 32.500 -0.025 0.000 1.154 193 K HN 0.557 nan 8.250 nan 0.000 0.425 194 Q N 3.464 123.244 119.800 -0.034 0.000 2.406 194 Q HA 0.165 4.505 4.340 0.000 0.000 0.242 194 Q C 0.870 176.896 176.000 0.043 0.000 1.036 194 Q CA -0.148 55.617 55.803 -0.064 0.000 0.904 194 Q CB 0.598 29.130 28.738 -0.343 0.000 1.244 194 Q HN 0.686 nan 8.270 nan 0.000 0.478 195 I N -0.591 120.024 120.570 0.075 0.000 2.703 195 I HA 0.103 4.273 4.170 0.000 0.000 0.259 195 I C 0.418 176.607 176.117 0.120 0.000 1.151 195 I CA 0.544 61.889 61.300 0.075 0.000 1.470 195 I CB 0.485 38.506 38.000 0.036 0.000 1.112 195 I HN 0.416 nan 8.210 nan 0.000 0.437 196 Q N 1.542 121.450 119.800 0.181 0.000 2.320 196 Q HA 0.369 4.709 4.340 0.000 0.000 0.272 196 Q C -1.388 174.702 176.000 0.150 0.000 1.023 196 Q CA -0.752 55.137 55.803 0.145 0.000 0.855 196 Q CB 2.321 31.109 28.738 0.084 0.000 1.367 196 Q HN 0.193 nan 8.270 nan 0.000 0.406 197 K N 2.386 122.791 120.400 0.008 0.000 2.110 197 K HA 0.484 4.804 4.320 0.000 0.000 0.263 197 K C -1.042 175.469 176.600 -0.148 0.000 0.975 197 K CA -0.128 55.994 56.287 -0.275 0.000 0.895 197 K CB 1.217 33.494 32.500 -0.371 0.000 1.060 197 K HN 0.653 nan 8.250 nan 0.000 0.448 198 E N 0.518 120.620 120.200 -0.164 0.000 2.412 198 E HA 0.104 4.454 4.350 0.000 0.000 0.279 198 E C -1.649 174.911 176.600 -0.066 0.000 0.984 198 E CA -0.701 55.654 56.400 -0.075 0.000 0.788 198 E CB 2.148 31.833 29.700 -0.025 0.000 1.277 198 E HN 0.430 nan 8.360 nan 0.000 0.455 199 S N 1.202 116.881 115.700 -0.035 0.000 2.545 199 S HA 0.435 4.905 4.470 0.000 0.000 0.275 199 S C -0.469 174.143 174.600 0.020 0.000 1.299 199 S CA -0.433 57.758 58.200 -0.015 0.000 1.048 199 S CB 0.198 63.388 63.200 -0.016 0.000 0.938 199 S HN 0.274 nan 8.310 nan 0.000 0.496 200 L N 5.186 126.442 121.223 0.055 0.000 2.331 200 L HA 0.587 4.927 4.340 0.000 0.000 0.275 200 L C 0.477 177.445 176.870 0.162 0.000 1.022 200 L CA -1.016 53.901 54.840 0.128 0.000 0.812 200 L CB 1.422 43.592 42.059 0.185 0.000 1.257 200 L HN 0.663 nan 8.230 nan 0.000 0.435 201 I N -0.684 120.007 120.570 0.202 0.000 2.692 201 I HA 0.186 4.357 4.170 0.000 0.000 0.284 201 I C 0.664 176.896 176.117 0.190 0.000 1.159 201 I CA -0.425 60.968 61.300 0.155 0.000 1.423 201 I CB 1.026 39.103 38.000 0.130 0.000 1.380 201 I HN 0.712 nan 8.210 nan 0.000 0.580 202 T N 2.523 117.093 114.554 0.027 0.000 2.802 202 T HA 0.192 4.542 4.350 0.000 0.000 0.305 202 T C 0.346 174.825 174.700 -0.370 0.000 1.053 202 T CA -0.525 61.522 62.100 -0.088 0.000 1.058 202 T CB 0.625 69.431 68.868 -0.103 0.000 0.988 202 T HN 0.764 nan 8.240 nan 0.000 0.539 206 A N 1.146 123.894 122.820 -0.121 0.000 2.019 206 A HA -0.041 4.279 4.320 0.000 0.000 0.219 206 A C 2.187 179.751 177.584 -0.033 0.000 1.164 206 A CA 1.732 53.740 52.037 -0.049 0.000 0.644 206 A CB -0.396 18.556 19.000 -0.081 0.000 0.805 206 A HN 0.177 nan 8.150 nan 0.000 0.449 207 V N -0.248 119.626 119.914 -0.066 0.000 2.407 207 V HA -0.198 3.922 4.120 0.000 0.000 0.245 207 V C 2.344 178.455 176.094 0.029 0.000 1.041 207 V CA 1.989 64.278 62.300 -0.019 0.000 1.040 207 V CB -0.678 31.133 31.823 -0.020 0.000 0.671 207 V HN 0.626 nan 8.190 nan 0.000 0.455 208 E N -0.143 120.063 120.200 0.011 0.000 2.085 208 E HA -0.288 4.062 4.350 0.000 0.000 0.194 208 E C 2.129 178.807 176.600 0.130 0.000 0.994 208 E CA 1.516 57.959 56.400 0.071 0.000 0.801 208 E CB -0.230 29.476 29.700 0.010 0.000 0.743 208 E HN 0.364 nan 8.360 nan 0.000 0.453 209 L N 0.931 122.205 121.223 0.084 0.000 2.046 209 L HA -0.178 4.162 4.340 0.000 0.000 0.208 209 L C 2.101 179.032 176.870 0.103 0.000 1.077 209 L CA 1.442 56.360 54.840 0.130 0.000 0.747 209 L CB -0.312 41.800 42.059 0.088 0.000 0.896 209 L HN 0.146 nan 8.230 nan 0.000 0.432 210 L N -2.011 119.218 121.223 0.010 0.000 1.989 210 L HA -0.296 4.044 4.340 0.000 0.000 0.211 210 L C 2.521 179.351 176.870 -0.066 0.000 1.071 210 L CA 1.797 56.565 54.840 -0.120 0.000 0.749 210 L CB -0.750 41.160 42.059 -0.248 0.000 0.890 210 L HN 0.353 nan 8.230 nan 0.000 0.431 211 Y N -0.412 119.846 120.300 -0.070 0.000 2.165 211 Y HA -0.374 4.177 4.550 0.000 0.000 0.286 211 Y C 2.581 178.489 175.900 0.013 0.000 1.155 211 Y CA 1.746 59.825 58.100 -0.036 0.000 1.164 211 Y CB -0.672 37.791 38.460 0.005 0.000 0.978 211 Y HN 0.252 nan 8.280 nan 0.000 0.513 212 Y N 1.399 121.607 120.300 -0.153 0.000 2.097 212 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 212 Y C 1.956 177.729 175.900 -0.212 0.000 1.152 212 Y CA 2.364 60.347 58.100 -0.196 0.000 1.136 212 Y CB -0.925 37.497 38.460 -0.064 0.000 0.975 212 Y HN 0.283 nan 8.280 nan 0.000 0.498 213 Q N 0.637 120.163 119.800 -0.457 0.000 2.491 213 Q HA -0.069 4.271 4.340 0.000 0.000 0.214 213 Q C 0.243 176.043 176.000 -0.333 0.000 0.970 213 Q CA 0.776 56.285 55.803 -0.491 0.000 0.960 213 Q CB -0.329 28.233 28.738 -0.293 0.000 0.996 213 Q HN 0.586 nan 8.270 nan 0.000 0.524 214 N N -0.152 118.340 118.700 -0.345 0.000 2.901 214 N HA -0.158 4.582 4.740 0.000 0.000 0.248 214 N C 0.424 175.827 175.510 -0.178 0.000 1.044 214 N CA 0.660 53.541 53.050 -0.282 0.000 0.847 214 N CB -0.748 37.603 38.487 -0.227 0.000 1.127 214 N HN 0.248 nan 8.380 nan 0.000 0.562 215 Q N -0.312 119.376 119.800 -0.188 0.000 2.424 215 Q HA 0.233 4.573 4.340 0.000 0.000 0.204 215 Q C 0.308 176.247 176.000 -0.102 0.000 0.933 215 Q CA 0.502 56.202 55.803 -0.173 0.000 0.929 215 Q CB 0.630 29.099 28.738 -0.449 0.000 1.037 215 Q HN 0.515 nan 8.270 nan 0.000 0.511 216 L N 1.773 122.976 121.223 -0.034 0.000 2.287 216 L HA 0.329 4.669 4.340 0.000 0.000 0.287 216 L C 0.260 177.162 176.870 0.054 0.000 1.022 216 L CA -0.455 54.412 54.840 0.045 0.000 0.814 216 L CB 1.374 43.512 42.059 0.131 0.000 1.217 216 L HN -0.215 nan 8.230 nan 0.000 0.420 217 K N 2.464 122.817 120.400 -0.078 0.000 2.168 217 K HA 0.213 4.533 4.320 0.000 0.000 0.258 217 K C -0.103 176.490 176.600 -0.012 0.000 1.010 217 K CA -0.577 55.645 56.287 -0.109 0.000 0.929 217 K CB 0.959 33.245 32.500 -0.357 0.000 0.998 217 K HN 0.531 nan 8.250 nan 0.000 0.479 218 E N 1.134 121.368 120.200 0.057 0.000 2.442 218 E HA -0.093 4.257 4.350 0.000 0.000 0.262 218 E C -0.900 175.840 176.600 0.234 0.000 1.004 218 E CA 0.446 56.924 56.400 0.130 0.000 0.928 218 E CB 0.012 29.840 29.700 0.214 0.000 0.937 218 E HN 0.346 nan 8.360 nan 0.000 0.446 219 Y N -0.272 120.034 120.300 0.010 0.000 2.944 219 Y HA -0.273 4.277 4.550 0.000 0.000 0.136 219 Y C -0.235 175.673 175.900 0.014 0.000 1.830 219 Y CA 0.610 58.716 58.100 0.011 0.000 0.957 219 Y CB -1.822 36.639 38.460 0.001 0.000 1.558 219 Y HN 0.481 nan 8.280 nan 0.000 0.345 220 S N -0.983 114.757 115.700 0.067 0.000 2.588 220 S HA 0.939 5.409 4.470 0.000 0.000 0.275 220 S C -0.454 174.164 174.600 0.029 0.000 1.130 220 S CA -0.851 57.397 58.200 0.080 0.000 0.855 220 S CB 2.878 66.107 63.200 0.049 0.000 1.116 220 S HN 0.214 nan 8.310 nan 0.000 0.472 221 T N 1.581 116.174 114.554 0.064 0.000 2.841 221 T HA 0.485 4.835 4.350 0.000 0.000 0.285 221 T C -0.536 174.194 174.700 0.049 0.000 0.991 221 T CA -0.547 61.568 62.100 0.025 0.000 0.966 221 T CB 1.390 70.276 68.868 0.030 0.000 0.962 221 T HN 0.600 nan 8.240 nan 0.000 0.438 222 V N 5.075 125.012 119.914 0.039 0.000 2.439 222 V HA 0.173 4.293 4.120 0.000 0.000 0.271 222 V C 1.277 177.407 176.094 0.061 0.000 1.040 222 V CA -0.131 62.211 62.300 0.069 0.000 1.002 222 V CB 0.843 32.718 31.823 0.085 0.000 1.000 222 V HN 0.750 nan 8.190 nan 0.000 0.477 223 K N 2.678 123.116 120.400 0.064 0.000 2.078 223 K HA 0.135 4.455 4.320 0.000 0.000 0.203 223 K C 0.931 177.580 176.600 0.081 0.000 1.043 223 K CA 1.021 57.344 56.287 0.060 0.000 0.960 223 K CB 0.361 32.888 32.500 0.045 0.000 0.761 223 K HN 0.798 nan 8.250 nan 0.000 0.448 224 S N -1.601 114.162 115.700 0.104 0.000 2.618 224 S HA 0.410 4.880 4.470 0.000 0.000 0.277 224 S C -1.015 173.681 174.600 0.161 0.000 1.138 224 S CA -0.907 57.376 58.200 0.138 0.000 0.844 224 S CB 1.956 65.258 63.200 0.170 0.000 1.127 224 S HN 0.197 nan 8.310 nan 0.000 0.474 225 C N 2.915 122.331 119.300 0.193 0.000 3.233 225 C HA 0.540 5.000 4.460 0.000 0.000 0.299 225 C C -0.874 174.362 174.990 0.411 0.000 1.060 225 C CA -0.551 58.608 59.018 0.235 0.000 1.382 225 C CB -0.706 27.075 27.740 0.067 0.000 1.828 225 C HN 0.845 nan 8.230 nan 0.000 0.530 226 K N 2.605 123.281 120.400 0.460 0.000 2.118 226 K HA 0.408 4.729 4.320 0.000 0.000 0.267 226 K C -0.616 176.321 176.600 0.561 0.000 0.991 226 K CA -0.238 56.361 56.287 0.520 0.000 0.916 226 K CB 1.756 34.565 32.500 0.515 0.000 1.041 226 K HN 0.634 nan 8.250 nan 0.000 0.455 227 F N 0.120 120.205 119.950 0.225 0.000 2.397 227 F HA 0.542 5.069 4.527 0.000 0.000 0.331 227 F C 0.475 176.211 175.800 -0.107 0.000 1.090 227 F CA 0.464 58.329 58.000 -0.226 0.000 1.065 227 F CB 1.390 40.045 39.000 -0.575 0.000 1.184 227 F HN 0.652 nan 8.300 nan 0.000 0.499 228 G N 2.647 110.761 108.800 -1.145 0.000 2.494 228 G HA2 0.389 4.349 3.960 0.000 0.000 0.308 228 G HA3 0.389 4.349 3.960 0.000 0.000 0.308 228 G C -2.381 171.945 174.900 -0.956 0.000 1.263 228 G CA -0.711 44.033 45.100 -0.594 0.000 0.840 228 G HN 0.545 nan 8.290 nan 0.000 0.479 229 Y N -1.187 118.974 120.300 -0.230 0.000 2.576 229 Y HA 0.700 5.250 4.550 0.000 0.000 0.346 229 Y C 0.235 176.081 175.900 -0.090 0.000 1.018 229 Y CA -0.874 57.109 58.100 -0.194 0.000 1.050 229 Y CB 2.433 40.800 38.460 -0.155 0.000 1.280 229 Y HN 0.711 nan 8.280 nan 0.000 0.474 230 V N -0.848 119.095 119.914 0.048 0.000 2.962 230 V HA 0.963 5.083 4.120 0.000 0.000 0.313 230 V C -0.263 175.812 176.094 -0.032 0.000 1.099 230 V CA -1.423 60.876 62.300 -0.001 0.000 0.971 230 V CB 1.397 33.211 31.823 -0.015 0.000 1.028 230 V HN 1.041 nan 8.190 nan 0.000 0.430 231 A N 2.239 125.021 122.820 -0.064 0.000 2.545 231 A HA 0.263 4.583 4.320 0.000 0.000 0.253 231 A C 0.805 178.352 177.584 -0.060 0.000 1.074 231 A CA 0.538 52.525 52.037 -0.083 0.000 0.760 231 A CB 0.185 19.137 19.000 -0.079 0.000 1.005 231 A HN 1.069 nan 8.150 nan 0.000 0.506 232 Q N 1.336 121.075 119.800 -0.102 0.000 2.200 232 Q HA 0.196 4.536 4.340 0.000 0.000 0.197 232 Q C -0.621 175.448 176.000 0.115 0.000 0.953 232 Q CA 1.154 56.943 55.803 -0.023 0.000 0.851 232 Q CB 0.261 28.948 28.738 -0.086 0.000 0.938 232 Q HN 0.953 nan 8.270 nan 0.000 0.488 233 Y N -2.929 117.359 120.300 -0.021 0.000 2.702 233 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 233 Y C -3.020 172.862 175.900 -0.029 0.000 1.203 233 Y CA -2.715 55.372 58.100 -0.021 0.000 1.072 233 Y CB 0.506 38.958 38.460 -0.015 0.000 1.327 233 Y HN -0.134 nan 8.280 nan 0.000 0.456 234 P HA 0.504 nan 4.420 nan 0.000 0.290 234 P C -1.299 176.080 177.300 0.131 0.000 1.275 234 P CA -0.428 62.711 63.100 0.065 0.000 0.841 234 P CB 2.578 34.303 31.700 0.042 0.000 1.042 235 L N 2.417 123.672 121.223 0.054 0.000 2.442 235 L HA 0.221 4.561 4.340 0.000 0.000 0.261 235 L C 0.772 177.650 176.870 0.012 0.000 1.000 235 L CA -0.043 54.835 54.840 0.062 0.000 0.882 235 L CB 0.838 42.938 42.059 0.068 0.000 1.207 235 L HN 0.569 nan 8.230 nan 0.000 0.443 236 T N 0.307 114.869 114.554 0.013 0.000 13.618 236 T HA -0.405 3.945 4.350 0.000 0.000 0.415 236 T C 1.071 175.760 174.700 -0.020 0.000 1.445 236 T CA 2.006 64.103 62.100 -0.004 0.000 2.324 236 T CB -0.807 68.055 68.868 -0.009 0.000 2.756 236 T HN 0.567 nan 8.240 nan 0.000 0.458 237 S N 2.017 117.697 115.700 -0.034 0.000 2.679 237 S HA 0.361 4.831 4.470 0.000 0.000 0.233 237 S C -0.049 174.506 174.600 -0.074 0.000 0.951 237 S CA 0.255 58.425 58.200 -0.050 0.000 0.973 237 S CB -0.327 62.840 63.200 -0.054 0.000 0.778 237 S HN 0.594 nan 8.310 nan 0.000 0.477 238 T N 1.963 116.473 114.554 -0.073 0.000 2.893 238 T HA 0.464 4.814 4.350 0.000 0.000 0.291 238 T C -1.136 173.493 174.700 -0.118 0.000 1.028 238 T CA -0.712 61.323 62.100 -0.109 0.000 0.995 238 T CB 1.767 70.576 68.868 -0.098 0.000 1.051 238 T HN 0.092 nan 8.240 nan 0.000 0.470 239 Q N 1.262 120.961 119.800 -0.169 0.000 2.257 239 Q HA 0.658 4.998 4.340 0.000 0.000 0.262 239 Q C -0.913 174.937 176.000 -0.250 0.000 0.997 239 Q CA -0.690 54.998 55.803 -0.190 0.000 0.873 239 Q CB 2.485 31.115 28.738 -0.180 0.000 1.312 239 Q HN 0.403 nan 8.270 nan 0.000 0.450 240 V N 3.419 123.131 119.914 -0.338 0.000 2.444 240 V HA 0.470 4.590 4.120 0.000 0.000 0.294 240 V C -0.195 175.689 176.094 -0.350 0.000 1.022 240 V CA -0.522 61.536 62.300 -0.403 0.000 0.850 240 V CB 1.454 32.854 31.823 -0.706 0.000 0.992 240 V HN 0.527 nan 8.190 nan 0.000 0.426 241 L N 3.716 124.807 121.223 -0.220 0.000 2.313 241 L HA 1.031 5.372 4.340 0.000 0.000 0.268 241 L C 0.028 176.881 176.870 -0.029 0.000 1.010 241 L CA -0.757 54.013 54.840 -0.116 0.000 0.814 241 L CB 1.957 43.958 42.059 -0.097 0.000 1.304 241 L HN 0.697 nan 8.230 nan 0.000 0.441 242 A N 1.252 124.096 122.820 0.039 0.000 2.572 242 A HA 0.841 5.161 4.320 0.000 0.000 0.295 242 A C -2.862 174.683 177.584 -0.064 0.000 1.072 242 A CA -1.304 50.753 52.037 0.033 0.000 0.691 242 A CB 2.005 21.002 19.000 -0.005 0.000 1.291 242 A HN 0.397 nan 8.150 nan 0.000 0.404 243 P HA 0.466 nan 4.420 nan 0.000 0.278 243 P C -0.384 176.580 177.300 -0.561 0.000 1.238 243 P CA -0.013 62.688 63.100 -0.665 0.000 0.794 243 P CB 1.264 32.702 31.700 -0.437 0.000 0.955 244 V N -1.145 118.286 119.914 -0.806 0.000 3.130 244 V HA 0.650 4.770 4.120 0.000 0.000 0.310 244 V C -1.399 174.308 176.094 -0.645 0.000 1.158 244 V CA -1.188 60.820 62.300 -0.487 0.000 1.029 244 V CB 1.999 33.685 31.823 -0.228 0.000 1.057 244 V HN 0.451 nan 8.190 nan 0.000 0.436 245 W N 0.606 121.848 121.300 -0.096 0.000 2.606 245 W HA 0.832 5.492 4.660 0.000 0.000 0.332 245 W C 0.046 176.547 176.519 -0.030 0.000 1.052 245 W CA -0.434 56.903 57.345 -0.013 0.000 1.223 245 W CB 1.966 31.457 29.460 0.051 0.000 1.383 245 W HN 0.656 nan 8.180 nan 0.000 0.524 246 R N 3.527 124.181 120.500 0.257 0.000 2.275 246 R HA 0.534 4.874 4.340 0.000 0.000 0.326 246 R C -1.315 175.129 176.300 0.240 0.000 0.973 246 R CA -0.173 55.979 56.100 0.087 0.000 0.854 246 R CB 0.103 30.318 30.300 -0.143 0.000 1.156 246 R HN 0.538 nan 8.270 nan 0.000 0.487 247 I N 3.205 123.927 120.570 0.254 0.000 2.412 247 I HA 0.345 4.515 4.170 0.000 0.000 0.296 247 I C -0.232 176.032 176.117 0.244 0.000 0.987 247 I CA -0.795 60.659 61.300 0.256 0.000 1.180 247 I CB 2.363 40.512 38.000 0.248 0.000 1.340 247 I HN 0.504 nan 8.210 nan 0.000 0.455 248 T N 5.551 120.204 114.554 0.165 0.000 2.788 248 T HA 0.453 4.804 4.350 0.000 0.000 0.296 248 T C -0.130 174.601 174.700 0.051 0.000 1.009 248 T CA -0.375 61.739 62.100 0.023 0.000 0.949 248 T CB 1.318 70.196 68.868 0.016 0.000 0.946 248 T HN 0.175 nan 8.240 nan 0.000 0.453 249 V N 3.954 123.909 119.914 0.068 0.000 2.850 249 V HA 0.740 4.861 4.120 0.000 0.000 0.315 249 V C -0.045 176.103 176.094 0.090 0.000 1.064 249 V CA -0.764 61.620 62.300 0.140 0.000 0.979 249 V CB 1.948 33.945 31.823 0.289 0.000 1.039 249 V HN 1.002 nan 8.190 nan 0.000 0.452 250 E N 2.763 123.052 120.200 0.148 0.000 2.430 250 E HA 0.734 5.084 4.350 0.000 0.000 0.279 250 E C -1.775 174.984 176.600 0.264 0.000 1.003 250 E CA -0.823 55.651 56.400 0.123 0.000 0.801 250 E CB 2.472 32.156 29.700 -0.026 0.000 1.313 250 E HN 0.676 nan 8.360 nan 0.000 0.459 262 V N 3.485 123.099 119.914 -0.501 0.000 3.003 262 V HA 0.391 4.511 4.120 0.000 0.000 0.305 262 V C 0.370 176.213 176.094 -0.418 0.000 1.078 262 V CA -0.355 61.648 62.300 -0.495 0.000 1.083 262 V CB 1.396 32.809 31.823 -0.683 0.000 1.039 262 V HN 0.740 nan 8.190 nan 0.000 0.481 263 Q N 2.207 121.847 119.800 -0.267 0.000 2.340 263 Q HA 0.491 4.831 4.340 0.000 0.000 0.268 263 Q C -0.915 174.883 176.000 -0.336 0.000 1.031 263 Q CA -0.472 55.159 55.803 -0.287 0.000 0.804 263 Q CB 2.704 31.259 28.738 -0.305 0.000 1.286 263 Q HN 0.716 nan 8.270 nan 0.000 0.448 264 E N 1.273 121.270 120.200 -0.339 0.000 2.222 264 E HA 0.459 4.809 4.350 0.000 0.000 0.267 264 E C -1.345 174.791 176.600 -0.774 0.000 0.963 264 E CA -0.635 55.519 56.400 -0.409 0.000 0.837 264 E CB 1.470 31.037 29.700 -0.220 0.000 1.183 264 E HN 0.386 nan 8.360 nan 0.000 0.403 265 Y N 0.272 120.302 120.300 -0.449 0.000 2.462 265 Y HA 0.488 5.038 4.550 0.000 0.000 0.346 265 Y C -0.706 174.819 175.900 -0.624 0.000 0.976 265 Y CA -0.725 57.184 58.100 -0.318 0.000 1.044 265 Y CB 1.253 39.644 38.460 -0.116 0.000 1.230 265 Y HN 0.364 nan 8.280 nan 0.000 0.455 266 F N 0.065 120.118 119.950 0.172 0.000 2.588 266 F HA 0.600 5.127 4.527 0.000 0.000 0.310 266 F C -0.405 175.431 175.800 0.061 0.000 1.082 266 F CA -0.946 57.117 58.000 0.105 0.000 0.929 266 F CB 2.565 41.617 39.000 0.087 0.000 1.254 266 F HN 0.219 nan 8.300 nan 0.000 0.455 267 T N 2.558 117.245 114.554 0.222 0.000 2.912 267 T HA 0.495 4.845 4.350 0.000 0.000 0.326 267 T C -0.705 174.065 174.700 0.117 0.000 1.080 267 T CA -0.505 61.646 62.100 0.085 0.000 1.000 267 T CB 0.850 69.698 68.868 -0.034 0.000 1.008 267 T HN 0.225 nan 8.240 nan 0.000 0.473 268 V N 3.904 123.908 119.914 0.149 0.000 2.472 268 V HA 0.365 4.485 4.120 0.000 0.000 0.290 268 V C 0.695 176.869 176.094 0.134 0.000 1.037 268 V CA -1.126 61.264 62.300 0.150 0.000 0.908 268 V CB 1.593 33.524 31.823 0.179 0.000 0.985 268 V HN 0.819 nan 8.190 nan 0.000 0.454 269 N N 2.581 121.339 118.700 0.097 0.000 2.475 269 N HA 0.210 4.950 4.740 0.000 0.000 0.267 269 N C 0.777 176.350 175.510 0.106 0.000 1.169 269 N CA 0.195 53.279 53.050 0.057 0.000 0.947 269 N CB 1.363 39.880 38.487 0.051 0.000 1.061 269 N HN 0.841 nan 8.380 nan 0.000 0.466 270 A N 4.867 127.712 122.820 0.041 0.000 2.275 270 A HA 0.181 4.501 4.320 0.000 0.000 0.212 270 A C 0.690 178.335 177.584 0.103 0.000 1.201 270 A CA -0.076 52.035 52.037 0.123 0.000 0.843 270 A CB 0.083 19.001 19.000 -0.136 0.000 0.873 270 A HN 0.622 nan 8.150 nan 0.000 0.492 271 L N 0.042 121.298 121.223 0.055 0.000 2.331 271 L HA 0.198 4.538 4.340 0.000 0.000 0.278 271 L C 1.223 178.124 176.870 0.051 0.000 1.106 271 L CA -0.173 54.696 54.840 0.047 0.000 0.824 271 L CB 1.157 43.237 42.059 0.035 0.000 1.142 271 L HN 0.392 nan 8.230 nan 0.000 0.443 272 E N 0.978 121.201 120.200 0.039 0.000 2.474 272 E HA -0.026 4.324 4.350 0.000 0.000 0.194 272 E C 0.327 176.934 176.600 0.011 0.000 1.041 272 E CA -0.119 56.296 56.400 0.025 0.000 0.874 272 E CB 0.511 30.219 29.700 0.012 0.000 0.914 272 E HN 0.709 nan 8.360 nan 0.000 0.498 273 S N -0.444 115.265 115.700 0.015 0.000 2.523 273 S HA 0.168 4.638 4.470 0.000 0.000 0.275 273 S C 0.641 175.247 174.600 0.010 0.000 1.281 273 S CA -0.009 58.197 58.200 0.009 0.000 1.050 273 S CB 1.564 64.772 63.200 0.013 0.000 0.937 273 S HN 0.158 nan 8.310 nan 0.000 0.492 274 T N -0.537 114.018 114.554 0.003 0.000 3.304 274 T HA 0.277 4.627 4.350 0.000 0.000 0.269 274 T C 0.315 175.017 174.700 0.003 0.000 0.895 274 T CA -0.294 61.809 62.100 0.006 0.000 0.948 274 T CB -0.464 68.408 68.868 0.007 0.000 1.242 274 T HN 0.605 nan 8.240 nan 0.000 0.522 275 I N 2.991 123.559 120.570 -0.002 0.000 2.287 275 I HA 0.337 4.507 4.170 0.000 0.000 0.290 275 I C 0.841 176.957 176.117 -0.001 0.000 1.069 275 I CA -0.517 60.782 61.300 -0.002 0.000 1.237 275 I CB 1.216 39.214 38.000 -0.004 0.000 1.418 275 I HN 0.081 nan 8.210 nan 0.000 0.481 276 L N 4.202 125.426 121.223 0.001 0.000 2.093 276 L HA -0.048 4.293 4.340 0.000 0.000 0.208 276 L C 0.638 177.508 176.870 0.001 0.000 1.085 276 L CA 1.582 56.423 54.840 0.002 0.000 0.755 276 L CB -0.206 41.854 42.059 0.003 0.000 0.904 276 L HN 0.711 nan 8.230 nan 0.000 0.435 277 D N 0.000 120.401 120.400 0.001 0.000 6.856 277 D HA 0.000 4.640 4.640 0.000 0.000 0.175 277 D CA 0.000 54.001 54.000 0.001 0.000 0.868 277 D CB 0.000 40.801 40.800 0.001 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683