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_F 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 VWRITVEYEK KXXXXKKTVQ 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 0.000 176.564 176.600 -0.061 0.000 0.988 34 K CA 0.000 56.230 56.287 -0.096 0.000 0.838 34 K CB 0.000 32.352 32.500 -0.247 0.000 1.064 35 E N -1.467 118.712 120.200 -0.034 0.000 2.550 35 E HA 0.131 4.481 4.350 -0.000 0.000 0.206 35 E C 1.283 177.913 176.600 0.050 0.000 0.845 35 E CA 1.243 57.651 56.400 0.013 0.000 1.461 35 E CB 0.141 29.871 29.700 0.050 0.000 1.452 35 E HN 0.813 nan 8.360 nan 0.000 0.780 36 Y N -0.084 120.201 120.300 -0.024 0.000 2.578 36 Y HA 0.347 4.897 4.550 -0.000 0.000 0.297 36 Y C 1.578 177.460 175.900 -0.029 0.000 1.176 36 Y CA 0.676 58.757 58.100 -0.030 0.000 1.315 36 Y CB -0.077 38.361 38.460 -0.037 0.000 1.031 36 Y HN -0.021 nan 8.280 nan 0.000 0.524 37 E N 1.288 121.313 120.200 -0.292 0.000 2.015 37 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 37 E C 2.164 178.703 176.600 -0.102 0.000 0.991 37 E CA 1.789 58.056 56.400 -0.221 0.000 0.802 37 E CB -0.586 28.986 29.700 -0.213 0.000 0.759 37 E HN 0.292 nan 8.360 nan 0.000 0.447 38 V N 1.028 120.896 119.914 -0.076 0.000 2.317 38 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 38 V C 2.191 178.264 176.094 -0.034 0.000 1.065 38 V CA 1.651 63.916 62.300 -0.057 0.000 1.049 38 V CB -0.447 31.353 31.823 -0.038 0.000 0.651 38 V HN 0.356 nan 8.190 nan 0.000 0.450 39 I N -1.045 119.530 120.570 0.007 0.000 2.703 39 I HA -0.053 4.117 4.170 -0.000 0.000 0.259 39 I C 2.338 178.481 176.117 0.044 0.000 1.151 39 I CA 1.156 62.477 61.300 0.035 0.000 1.470 39 I CB -0.950 37.084 38.000 0.058 0.000 1.112 39 I HN 0.328 nan 8.210 nan 0.000 0.437 40 K N 1.441 121.872 120.400 0.052 0.000 2.103 40 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 40 K C 1.525 178.146 176.600 0.036 0.000 1.052 40 K CA 1.313 57.633 56.287 0.055 0.000 0.945 40 K CB -0.114 32.436 32.500 0.082 0.000 0.722 40 K HN 0.380 nan 8.250 nan 0.000 0.443 41 N N 0.509 119.211 118.700 0.003 0.000 2.398 41 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 41 N C 0.719 176.189 175.510 -0.067 0.000 1.122 41 N CA 0.740 53.795 53.050 0.007 0.000 0.866 41 N CB 0.098 38.576 38.487 -0.016 0.000 0.970 41 N HN 0.003 nan 8.380 nan 0.000 0.462 42 D N 0.866 121.237 120.400 -0.048 0.000 2.075 42 D HA -0.054 4.586 4.640 -0.000 0.000 0.196 42 D C 2.011 178.363 176.300 0.088 0.000 0.985 42 D CA 1.072 55.059 54.000 -0.020 0.000 0.834 42 D CB -0.368 40.435 40.800 0.005 0.000 0.987 42 D HN -0.003 nan 8.370 nan 0.000 0.452 43 V N 0.886 120.871 119.914 0.119 0.000 2.317 43 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 43 V C 2.367 178.538 176.094 0.128 0.000 1.065 43 V CA 2.004 64.418 62.300 0.188 0.000 1.049 43 V CB -0.447 31.485 31.823 0.181 0.000 0.651 43 V HN 0.247 nan 8.190 nan 0.000 0.450 44 E N -1.100 119.166 120.200 0.110 0.000 2.051 44 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 44 E C 2.214 178.890 176.600 0.126 0.000 0.991 44 E CA 1.604 58.069 56.400 0.108 0.000 0.799 44 E CB -0.083 29.704 29.700 0.145 0.000 0.748 44 E HN 0.737 nan 8.360 nan 0.000 0.449 45 H N 0.673 119.734 119.070 -0.014 0.000 2.321 45 H HA -0.025 4.531 4.556 -0.000 0.000 0.300 45 H C 0.460 175.756 175.328 -0.053 0.000 1.087 45 H CA 1.260 57.288 56.048 -0.034 0.000 1.319 45 H CB -0.550 29.201 29.762 -0.018 0.000 1.379 45 H HN 0.123 nan 8.280 nan 0.000 0.501 49 A N 1.037 123.670 122.820 -0.312 0.000 1.978 49 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 49 A C 0.945 178.290 177.584 -0.399 0.000 1.170 49 A CA 2.297 54.144 52.037 -0.317 0.000 0.636 49 A CB -0.439 18.488 19.000 -0.121 0.000 0.810 49 A HN 0.363 nan 8.150 nan 0.000 0.448 50 D N -1.031 119.184 120.400 -0.308 0.000 2.328 50 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 50 D C -0.363 175.763 176.300 -0.290 0.000 1.072 50 D CA 0.110 53.984 54.000 -0.210 0.000 0.850 50 D CB -0.309 40.458 40.800 -0.055 0.000 0.922 50 D HN 0.542 nan 8.370 nan 0.000 0.516 51 H N -0.135 118.724 119.070 -0.352 0.000 2.748 51 H HA -0.170 4.386 4.556 -0.000 0.000 0.322 51 H C -0.135 175.047 175.328 -0.244 0.000 1.208 51 H CA 0.454 56.277 56.048 -0.376 0.000 1.151 51 H CB -1.811 27.492 29.762 -0.764 0.000 1.505 51 H HN 0.302 nan 8.280 nan 0.000 0.429 52 I N 1.935 122.422 120.570 -0.138 0.000 2.330 52 I HA 0.118 4.288 4.170 -0.000 0.000 0.289 52 I C 0.766 176.855 176.117 -0.047 0.000 1.001 52 I CA -0.122 61.137 61.300 -0.069 0.000 1.193 52 I CB 1.703 39.628 38.000 -0.125 0.000 1.345 52 I HN 0.021 nan 8.210 nan 0.000 0.461 53 T N 6.685 121.228 114.554 -0.018 0.000 2.837 53 T HA 0.578 4.928 4.350 -0.000 0.000 0.285 53 T C -0.737 173.956 174.700 -0.012 0.000 0.984 53 T CA -0.259 61.780 62.100 -0.103 0.000 1.049 53 T CB 0.893 69.727 68.868 -0.056 0.000 0.947 53 T HN 0.448 nan 8.240 nan 0.000 0.472 54 Y N -0.543 119.730 120.300 -0.045 0.000 2.562 54 Y HA 0.785 5.335 4.550 -0.000 0.000 0.345 54 Y C -0.754 175.126 175.900 -0.033 0.000 1.045 54 Y CA -1.358 56.718 58.100 -0.039 0.000 1.028 54 Y CB 1.462 39.886 38.460 -0.060 0.000 1.297 54 Y HN 0.477 nan 8.280 nan 0.000 0.463 55 E N 0.804 121.083 120.200 0.131 0.000 2.275 55 E HA 0.482 4.832 4.350 -0.000 0.000 0.270 55 E C -0.287 176.370 176.600 0.095 0.000 0.882 55 E CA -0.840 55.599 56.400 0.065 0.000 0.758 55 E CB 1.936 31.648 29.700 0.020 0.000 1.195 55 E HN 1.206 nan 8.360 nan 0.000 0.419 56 G N 3.126 111.975 108.800 0.081 0.000 2.295 56 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.287 56 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.287 56 G C -0.052 174.873 174.900 0.041 0.000 1.055 56 G CA 0.116 45.249 45.100 0.054 0.000 0.922 56 G HN 0.356 nan 8.290 nan 0.000 0.503 57 L N -0.091 121.157 121.223 0.042 0.000 2.305 57 L HA 0.305 4.645 4.340 -0.000 0.000 0.281 57 L C 0.838 177.673 176.870 -0.059 0.000 1.085 57 L CA -1.069 53.744 54.840 -0.046 0.000 0.813 57 L CB 0.983 42.969 42.059 -0.121 0.000 1.157 57 L HN 0.238 nan 8.230 nan 0.000 0.436 58 N N 2.548 121.196 118.700 -0.086 0.000 2.492 58 N HA 0.014 4.754 4.740 -0.000 0.000 0.262 58 N C 0.255 175.718 175.510 -0.079 0.000 1.202 58 N CA 0.452 53.466 53.050 -0.060 0.000 0.926 58 N CB 0.773 39.234 38.487 -0.045 0.000 1.078 58 N HN 0.495 nan 8.380 nan 0.000 0.454 59 K N 1.120 121.494 120.400 -0.043 0.000 2.373 59 K HA 0.159 4.479 4.320 -0.000 0.000 0.200 59 K C -0.402 176.189 176.600 -0.016 0.000 1.054 59 K CA -0.160 56.103 56.287 -0.039 0.000 1.065 59 K CB 0.607 33.093 32.500 -0.023 0.000 0.886 59 K HN 0.520 nan 8.250 nan 0.000 0.546 60 E N 1.411 121.606 120.200 -0.007 0.000 2.313 60 E HA 0.283 4.633 4.350 -0.000 0.000 0.272 60 E C -0.246 176.364 176.600 0.016 0.000 1.038 60 E CA -0.260 56.144 56.400 0.007 0.000 0.863 60 E CB 1.269 30.973 29.700 0.007 0.000 1.060 60 E HN 0.148 nan 8.360 nan 0.000 0.402 61 A N 2.227 125.059 122.820 0.021 0.000 2.425 61 A HA 0.451 4.771 4.320 -0.000 0.000 0.242 61 A C 0.267 177.863 177.584 0.019 0.000 1.077 61 A CA -0.001 52.053 52.037 0.029 0.000 0.781 61 A CB 0.068 19.081 19.000 0.022 0.000 1.020 61 A HN 0.645 nan 8.150 nan 0.000 0.494 62 T N -0.487 114.079 114.554 0.020 0.000 2.900 62 T HA 0.612 4.962 4.350 -0.000 0.000 0.303 62 T C -1.057 173.605 174.700 -0.064 0.000 1.142 62 T CA -0.969 61.114 62.100 -0.029 0.000 1.007 62 T CB 1.586 70.427 68.868 -0.045 0.000 1.156 62 T HN 0.545 nan 8.240 nan 0.000 0.490 63 E N 0.650 120.782 120.200 -0.113 0.000 2.197 63 E HA 0.614 4.964 4.350 -0.000 0.000 0.281 63 E C 0.212 176.631 176.600 -0.302 0.000 0.995 63 E CA -0.448 55.864 56.400 -0.146 0.000 0.808 63 E CB 1.926 31.563 29.700 -0.104 0.000 1.093 63 E HN 0.925 nan 8.360 nan 0.000 0.394 64 G N 1.632 110.238 108.800 -0.324 0.000 3.262 64 G HA2 0.684 4.644 3.960 -0.000 0.000 0.229 64 G HA3 0.684 4.644 3.960 -0.000 0.000 0.229 64 G C -1.449 173.092 174.900 -0.598 0.000 1.280 64 G CA -0.501 44.273 45.100 -0.544 0.000 0.951 64 G HN 0.413 nan 8.290 nan 0.000 0.589 65 Y N -2.081 118.315 120.300 0.161 0.000 2.641 65 Y HA 0.645 5.195 4.550 -0.000 0.000 0.333 65 Y C -0.215 175.776 175.900 0.152 0.000 1.174 65 Y CA -1.734 56.444 58.100 0.130 0.000 1.057 65 Y CB 0.716 39.245 38.460 0.114 0.000 1.322 65 Y HN 0.485 nan 8.280 nan 0.000 0.457 66 R N 2.266 122.932 120.500 0.276 0.000 2.539 66 R HA 0.694 5.034 4.340 -0.000 0.000 0.275 66 R C -0.481 175.865 176.300 0.077 0.000 1.077 66 R CA -0.473 55.724 56.100 0.162 0.000 1.097 66 R CB 0.857 31.208 30.300 0.084 0.000 1.018 66 R HN 0.866 nan 8.270 nan 0.000 0.483 67 I N -1.825 118.717 120.570 -0.045 0.000 2.934 67 I HA 0.590 4.760 4.170 -0.000 0.000 0.306 67 I C -0.379 175.639 176.117 -0.166 0.000 1.110 67 I CA -0.853 60.341 61.300 -0.177 0.000 1.019 67 I CB 2.556 40.289 38.000 -0.445 0.000 1.227 67 I HN 0.526 nan 8.210 nan 0.000 0.434 68 T N 1.202 115.661 114.554 -0.158 0.000 2.942 68 T HA 0.952 5.302 4.350 -0.000 0.000 0.289 68 T C -0.391 174.163 174.700 -0.244 0.000 1.044 68 T CA -0.791 61.202 62.100 -0.179 0.000 1.023 68 T CB 1.932 70.711 68.868 -0.149 0.000 1.123 68 T HN 1.334 nan 8.240 nan 0.000 0.512 69 A N 1.300 123.932 122.820 -0.314 0.000 2.594 69 A HA 0.656 4.976 4.320 -0.000 0.000 0.296 69 A C -1.409 175.954 177.584 -0.367 0.000 1.056 69 A CA -1.075 50.665 52.037 -0.496 0.000 0.693 69 A CB 1.014 19.471 19.000 -0.904 0.000 1.278 69 A HN 0.711 nan 8.150 nan 0.000 0.408 70 N N 1.091 119.576 118.700 -0.358 0.000 2.524 70 N HA 0.442 5.182 4.740 -0.000 0.000 0.283 70 N C -0.345 175.011 175.510 -0.256 0.000 1.142 70 N CA -0.235 52.660 53.050 -0.258 0.000 0.984 70 N CB 1.262 39.619 38.487 -0.216 0.000 1.155 70 N HN 0.709 nan 8.380 nan 0.000 0.467 71 Q N 1.335 121.022 119.800 -0.188 0.000 2.307 71 Q HA 0.068 4.408 4.340 -0.000 0.000 0.261 71 Q C -0.605 175.286 176.000 -0.181 0.000 1.051 71 Q CA -0.321 55.389 55.803 -0.155 0.000 0.911 71 Q CB 0.312 28.991 28.738 -0.100 0.000 1.227 71 Q HN 0.293 nan 8.270 nan 0.000 0.418 72 K N 2.247 122.506 120.400 -0.234 0.000 2.484 72 K HA 0.058 4.378 4.320 -0.000 0.000 0.280 72 K C -0.745 175.607 176.600 -0.414 0.000 1.013 72 K CA 0.305 56.374 56.287 -0.363 0.000 1.029 72 K CB 0.476 32.670 32.500 -0.509 0.000 0.902 72 K HN 0.478 nan 8.250 nan 0.000 0.481 73 S N 4.602 120.091 115.700 -0.351 0.000 2.429 73 S HA 0.443 4.913 4.470 -0.000 0.000 0.302 73 S C -1.031 173.408 174.600 -0.269 0.000 1.115 73 S CA -0.822 57.239 58.200 -0.232 0.000 1.095 73 S CB 0.024 63.144 63.200 -0.134 0.000 0.987 73 S HN 0.432 nan 8.310 nan 0.000 0.474 74 F N 3.714 123.645 119.950 -0.032 0.000 2.420 74 F HA 0.339 4.866 4.527 -0.000 0.000 0.352 74 F C 1.252 177.040 175.800 -0.020 0.000 1.108 74 F CA -0.387 57.603 58.000 -0.016 0.000 1.162 74 F CB 1.224 40.220 39.000 -0.006 0.000 1.118 74 F HN 0.597 nan 8.300 nan 0.000 0.510 75 S N 2.314 118.097 115.700 0.139 0.000 2.616 75 S HA 0.297 4.767 4.470 -0.000 0.000 0.277 75 S C 1.040 175.688 174.600 0.081 0.000 1.234 75 S CA -0.940 57.305 58.200 0.076 0.000 1.028 75 S CB 1.651 64.872 63.200 0.036 0.000 0.988 75 S HN 0.761 nan 8.310 nan 0.000 0.522 76 K N 0.926 121.357 120.400 0.052 0.000 2.113 76 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 76 K C 1.996 178.617 176.600 0.036 0.000 1.047 76 K CA 1.788 58.098 56.287 0.039 0.000 0.928 76 K CB -0.171 32.345 32.500 0.027 0.000 0.716 76 K HN 0.788 nan 8.250 nan 0.000 0.446 77 E N 0.149 120.371 120.200 0.036 0.000 2.051 77 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 77 E C 1.885 178.512 176.600 0.046 0.000 0.991 77 E CA 1.463 57.884 56.400 0.034 0.000 0.799 77 E CB 0.038 29.755 29.700 0.029 0.000 0.748 77 E HN 0.382 nan 8.360 nan 0.000 0.449 78 E N 0.326 120.568 120.200 0.070 0.000 2.110 78 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 78 E C 2.103 178.752 176.600 0.082 0.000 0.988 78 E CA 0.849 57.309 56.400 0.100 0.000 0.804 78 E CB -0.050 29.755 29.700 0.175 0.000 0.745 78 E HN 0.284 nan 8.360 nan 0.000 0.458 79 I N 1.481 122.086 120.570 0.059 0.000 2.193 79 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 79 I C 2.153 178.264 176.117 -0.009 0.000 1.084 79 I CA 1.153 62.455 61.300 0.003 0.000 1.365 79 I CB -0.222 37.770 38.000 -0.014 0.000 1.064 79 I HN 0.096 nan 8.210 nan 0.000 0.410 80 E N 1.568 121.769 120.200 0.002 0.000 2.359 80 E HA 0.165 4.515 4.350 -0.000 0.000 0.187 80 E C 1.145 177.751 176.600 0.011 0.000 1.081 80 E CA 0.369 56.768 56.400 -0.001 0.000 0.929 80 E CB 0.249 29.948 29.700 -0.002 0.000 1.086 80 E HN 0.420 nan 8.360 nan 0.000 0.462 81 A N 0.884 123.716 122.820 0.020 0.000 2.267 81 A HA 0.223 4.543 4.320 -0.000 0.000 0.213 81 A C 0.900 178.502 177.584 0.030 0.000 1.192 81 A CA -0.320 51.734 52.037 0.027 0.000 0.851 81 A CB 0.092 19.114 19.000 0.037 0.000 0.881 81 A HN 0.257 nan 8.150 nan 0.000 0.494 82 L N 1.426 122.663 121.223 0.024 0.000 2.325 82 L HA 0.198 4.538 4.340 -0.000 0.000 0.284 82 L C 0.371 177.259 176.870 0.030 0.000 1.089 82 L CA -0.357 54.501 54.840 0.031 0.000 0.836 82 L CB 0.716 42.783 42.059 0.014 0.000 1.184 82 L HN 0.203 nan 8.230 nan 0.000 0.444 83 K N 3.755 124.184 120.400 0.048 0.000 2.350 83 K HA 0.017 4.337 4.320 -0.000 0.000 0.279 83 K C -0.002 176.642 176.600 0.073 0.000 1.027 83 K CA -0.164 56.154 56.287 0.051 0.000 0.969 83 K CB 0.422 32.952 32.500 0.051 0.000 0.954 83 K HN 0.517 nan 8.250 nan 0.000 0.474 84 D N 2.823 123.260 120.400 0.061 0.000 2.708 84 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 84 D C -1.038 175.316 176.300 0.090 0.000 1.146 84 D CA 1.146 55.195 54.000 0.082 0.000 0.662 84 D CB -0.712 40.154 40.800 0.110 0.000 1.059 84 D HN 0.633 nan 8.370 nan 0.000 0.428 85 Q N -0.608 119.199 119.800 0.011 0.000 2.359 85 Q HA 0.478 4.818 4.340 -0.000 0.000 0.274 85 Q C -0.357 175.581 176.000 -0.104 0.000 1.074 85 Q CA -0.919 54.830 55.803 -0.090 0.000 0.810 85 Q CB 2.603 31.256 28.738 -0.143 0.000 1.342 85 Q HN -0.181 nan 8.270 nan 0.000 0.427 86 K N 2.427 122.741 120.400 -0.143 0.000 2.324 86 K HA 0.519 4.839 4.320 -0.000 0.000 0.253 86 K C -2.566 173.933 176.600 -0.169 0.000 0.932 86 K CA -2.064 54.151 56.287 -0.120 0.000 0.799 86 K CB 1.843 34.295 32.500 -0.080 0.000 1.154 86 K HN 0.425 nan 8.250 nan 0.000 0.425 87 P HA 0.274 nan 4.420 nan 0.000 0.275 87 P C -0.448 176.772 177.300 -0.134 0.000 1.227 87 P CA -0.253 62.753 63.100 -0.156 0.000 0.781 87 P CB 0.928 32.561 31.700 -0.111 0.000 0.906 93 S N -0.891 114.851 115.700 0.070 0.000 2.683 93 S HA 0.380 4.850 4.470 -0.000 0.000 0.269 93 S C 0.120 174.746 174.600 0.043 0.000 1.165 93 S CA -0.372 57.862 58.200 0.058 0.000 0.840 93 S CB 1.173 64.417 63.200 0.073 0.000 1.169 93 S HN 0.302 nan 8.310 nan 0.000 0.490 94 D N 1.352 121.772 120.400 0.034 0.000 2.108 94 D HA -0.097 4.542 4.640 -0.000 0.000 0.190 94 D C 1.214 177.533 176.300 0.032 0.000 0.995 94 D CA 1.893 55.907 54.000 0.024 0.000 0.834 94 D CB -0.260 40.551 40.800 0.019 0.000 0.967 94 D HN 0.598 nan 8.370 nan 0.000 0.446 95 D N -1.195 119.235 120.400 0.050 0.000 2.194 95 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 95 D C 0.045 176.409 176.300 0.107 0.000 0.964 95 D CA 0.587 54.624 54.000 0.062 0.000 0.846 95 D CB 0.183 41.016 40.800 0.055 0.000 0.962 95 D HN 0.207 nan 8.370 nan 0.000 0.490 96 H N 0.205 119.277 119.070 0.003 0.000 2.466 96 H HA 0.387 4.943 4.556 -0.000 0.000 0.338 96 H C -0.647 174.688 175.328 0.011 0.000 1.091 96 H CA -0.498 55.554 56.048 0.006 0.000 1.207 96 H CB 0.879 30.644 29.762 0.005 0.000 1.466 96 H HN -0.312 nan 8.280 nan 0.000 0.493 97 K N 3.179 123.301 120.400 -0.465 0.000 2.123 97 K HA 0.514 4.834 4.320 -0.000 0.000 0.248 97 K C -1.112 175.156 176.600 -0.554 0.000 0.969 97 K CA -1.135 54.935 56.287 -0.361 0.000 0.882 97 K CB 1.896 34.278 32.500 -0.196 0.000 1.080 97 K HN 0.311 nan 8.250 nan 0.000 0.441 98 V N 2.250 122.041 119.914 -0.206 0.000 2.326 98 V HA 0.143 4.263 4.120 -0.000 0.000 0.281 98 V C 0.539 176.711 176.094 0.130 0.000 1.015 98 V CA -0.533 61.741 62.300 -0.043 0.000 0.823 98 V CB 1.065 32.933 31.823 0.075 0.000 1.009 98 V HN 1.031 nan 8.190 nan 0.000 0.436 99 T N -0.766 113.857 114.554 0.114 0.000 3.132 99 T HA 0.284 4.634 4.350 -0.000 0.000 0.274 99 T C 0.362 175.225 174.700 0.273 0.000 1.011 99 T CA -0.179 62.033 62.100 0.188 0.000 0.899 99 T CB 0.345 69.244 68.868 0.051 0.000 1.089 99 T HN 0.436 nan 8.240 nan 0.000 0.543 100 S N 0.873 116.697 115.700 0.207 0.000 2.680 100 S HA 0.528 4.998 4.470 -0.000 0.000 0.262 100 S C -0.679 173.897 174.600 -0.039 0.000 1.138 100 S CA -0.736 57.528 58.200 0.106 0.000 1.072 100 S CB 0.360 63.611 63.200 0.085 0.000 1.097 100 S HN 0.439 nan 8.310 nan 0.000 0.468 101 L N 3.814 124.910 121.223 -0.211 0.000 2.418 101 L HA 0.583 4.923 4.340 -0.000 0.000 0.265 101 L C 0.300 177.022 176.870 -0.247 0.000 1.143 101 L CA -0.224 54.410 54.840 -0.344 0.000 0.809 101 L CB 1.173 42.875 42.059 -0.594 0.000 1.124 101 L HN 0.555 nan 8.230 nan 0.000 0.456 105 F N 2.887 122.846 119.950 0.014 0.000 2.467 105 F HA 0.173 4.700 4.527 -0.000 0.000 0.362 105 F C 1.705 177.513 175.800 0.014 0.000 1.090 105 F CA 0.526 58.545 58.000 0.032 0.000 1.202 105 F CB 1.240 40.273 39.000 0.055 0.000 1.113 105 F HN 0.815 nan 8.300 nan 0.000 0.541 106 A N 3.356 126.280 122.820 0.173 0.000 1.940 106 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 106 A C 0.881 178.527 177.584 0.105 0.000 1.190 106 A CA 1.588 53.686 52.037 0.102 0.000 0.647 106 A CB -0.414 18.634 19.000 0.079 0.000 0.821 106 A HN 0.709 nan 8.150 nan 0.000 0.457 107 N N -0.034 118.745 118.700 0.132 0.000 2.399 107 N HA 0.371 5.111 4.740 -0.000 0.000 0.280 107 N C -3.130 172.428 175.510 0.080 0.000 1.008 107 N CA -1.324 51.776 53.050 0.083 0.000 0.894 107 N CB 1.585 40.098 38.487 0.043 0.000 1.273 107 N HN 0.100 nan 8.380 nan 0.000 0.486 108 P HA 0.110 nan 4.420 nan 0.000 0.267 108 P C -0.149 177.098 177.300 -0.088 0.000 1.201 108 P CA 0.216 63.333 63.100 0.028 0.000 0.775 108 P CB 1.157 32.884 31.700 0.045 0.000 0.854 109 I N 0.918 121.365 120.570 -0.205 0.000 2.377 109 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 109 I C 0.720 176.755 176.117 -0.135 0.000 0.987 109 I CA -1.102 60.054 61.300 -0.240 0.000 1.185 109 I CB 1.641 39.367 38.000 -0.458 0.000 1.341 109 I HN 0.331 nan 8.210 nan 0.000 0.455 110 A N 7.960 130.724 122.820 -0.093 0.000 2.440 110 A HA 0.564 4.884 4.320 -0.000 0.000 0.251 110 A C -0.429 177.124 177.584 -0.051 0.000 1.089 110 A CA -0.022 51.982 52.037 -0.055 0.000 0.779 110 A CB 0.255 19.232 19.000 -0.040 0.000 1.022 110 A HN 0.698 nan 8.150 nan 0.000 0.492 111 L N 2.317 123.522 121.223 -0.031 0.000 2.365 111 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 111 L C 0.561 177.424 176.870 -0.012 0.000 1.000 111 L CA -0.576 54.252 54.840 -0.020 0.000 0.819 111 L CB 2.022 44.076 42.059 -0.008 0.000 1.284 111 L HN 0.736 nan 8.230 nan 0.000 0.418 112 S N 1.502 117.196 115.700 -0.010 0.000 2.569 112 S HA 0.054 4.524 4.470 -0.000 0.000 0.274 112 S C 1.024 175.620 174.600 -0.005 0.000 1.353 112 S CA -0.309 57.887 58.200 -0.007 0.000 1.023 112 S CB 0.847 64.044 63.200 -0.006 0.000 0.876 112 S HN 0.557 nan 8.310 nan 0.000 0.540 113 K N 2.713 123.110 120.400 -0.005 0.000 1.991 113 K HA 0.033 4.353 4.320 -0.000 0.000 0.208 113 K C 1.514 178.110 176.600 -0.006 0.000 1.038 113 K CA 0.827 57.111 56.287 -0.005 0.000 0.943 113 K CB -0.249 32.249 32.500 -0.005 0.000 0.736 113 K HN 0.471 nan 8.250 nan 0.000 0.440 114 K N 0.773 121.169 120.400 -0.006 0.000 2.305 114 K HA -0.048 4.272 4.320 -0.000 0.000 0.199 114 K C 0.522 177.117 176.600 -0.008 0.000 1.047 114 K CA 0.847 57.129 56.287 -0.008 0.000 0.976 114 K CB 0.092 32.588 32.500 -0.006 0.000 0.765 114 K HN 0.108 nan 8.250 nan 0.000 0.474 115 D N 1.089 121.485 120.400 -0.006 0.000 3.035 115 D HA 0.129 4.769 4.640 -0.000 0.000 0.290 115 D C 0.695 176.994 176.300 -0.002 0.000 1.360 115 D CA -0.148 53.849 54.000 -0.004 0.000 0.862 115 D CB -0.075 40.724 40.800 -0.002 0.000 1.078 115 D HN 0.048 nan 8.370 nan 0.000 0.487 116 I N -0.288 120.279 120.570 -0.005 0.000 2.480 116 I HA -0.077 4.093 4.170 -0.000 0.000 0.251 116 I C 1.618 177.739 176.117 0.006 0.000 1.124 116 I CA 0.734 62.033 61.300 -0.001 0.000 1.444 116 I CB 0.352 38.349 38.000 -0.005 0.000 1.098 116 I HN 0.088 nan 8.210 nan 0.000 0.428 117 E N 0.666 120.862 120.200 -0.007 0.000 2.110 117 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 117 E C 1.546 178.163 176.600 0.028 0.000 0.988 117 E CA 1.557 57.951 56.400 -0.010 0.000 0.804 117 E CB -0.016 29.660 29.700 -0.039 0.000 0.745 117 E HN 0.527 nan 8.360 nan 0.000 0.458 118 D N 0.627 121.041 120.400 0.023 0.000 2.103 118 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 118 D C 1.511 177.836 176.300 0.042 0.000 0.978 118 D CA 0.924 54.946 54.000 0.035 0.000 0.829 118 D CB -0.301 40.511 40.800 0.020 0.000 0.981 118 D HN 0.019 nan 8.370 nan 0.000 0.464 119 D N 0.090 120.506 120.400 0.027 0.000 2.218 119 D HA -0.053 4.587 4.640 -0.000 0.000 0.204 119 D C 1.885 178.203 176.300 0.030 0.000 0.976 119 D CA 0.940 54.949 54.000 0.016 0.000 0.853 119 D CB -0.186 40.614 40.800 0.001 0.000 0.939 119 D HN 0.131 nan 8.370 nan 0.000 0.481 120 A N 0.411 123.272 122.820 0.069 0.000 1.898 120 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 120 A C 2.092 179.792 177.584 0.194 0.000 1.181 120 A CA 1.292 53.412 52.037 0.138 0.000 0.620 120 A CB -0.480 18.644 19.000 0.206 0.000 0.819 120 A HN 0.216 nan 8.150 nan 0.000 0.442 121 Q N -0.630 119.298 119.800 0.213 0.000 2.079 121 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 121 Q C 2.428 178.468 176.000 0.067 0.000 0.974 121 Q CA 1.310 57.242 55.803 0.215 0.000 0.840 121 Q CB -0.397 28.459 28.738 0.196 0.000 0.898 121 Q HN 0.669 nan 8.270 nan 0.000 0.430 122 A N 0.912 123.755 122.820 0.038 0.000 1.940 122 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 122 A C 2.040 179.604 177.584 -0.034 0.000 1.176 122 A CA 1.196 53.235 52.037 0.002 0.000 0.631 122 A CB -0.580 18.420 19.000 -0.000 0.000 0.814 122 A HN 0.347 nan 8.150 nan 0.000 0.446 123 L N -0.251 120.939 121.223 -0.054 0.000 2.017 123 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 123 L C 2.409 179.192 176.870 -0.145 0.000 1.073 123 L CA 1.938 56.716 54.840 -0.103 0.000 0.745 123 L CB -0.582 41.404 42.059 -0.123 0.000 0.894 123 L HN 0.147 nan 8.230 nan 0.000 0.432 124 V N -0.998 118.784 119.914 -0.220 0.000 2.307 124 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 124 V C 2.546 178.520 176.094 -0.200 0.000 1.045 124 V CA 1.914 63.998 62.300 -0.360 0.000 1.024 124 V CB -0.566 30.844 31.823 -0.689 0.000 0.651 124 V HN 0.494 nan 8.190 nan 0.000 0.449 125 S N 0.294 115.934 115.700 -0.101 0.000 2.423 125 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 125 S C 2.126 176.713 174.600 -0.021 0.000 1.014 125 S CA 1.559 59.742 58.200 -0.028 0.000 0.965 125 S CB -0.186 63.021 63.200 0.012 0.000 0.785 125 S HN 0.798 nan 8.310 nan 0.000 0.495 126 S N 0.547 116.228 115.700 -0.031 0.000 2.483 126 S HA 0.234 4.704 4.470 -0.000 0.000 0.221 126 S C 1.362 175.959 174.600 -0.005 0.000 1.030 126 S CA 0.089 58.281 58.200 -0.013 0.000 0.925 126 S CB 0.022 63.214 63.200 -0.013 0.000 0.795 126 S HN 0.320 nan 8.310 nan 0.000 0.511 127 K N -0.021 120.367 120.400 -0.020 0.000 2.402 127 K HA 0.473 4.793 4.320 -0.000 0.000 0.203 127 K C -0.457 176.143 176.600 -0.000 0.000 1.077 127 K CA 0.015 56.318 56.287 0.028 0.000 1.051 127 K CB 0.737 33.292 32.500 0.092 0.000 0.907 127 K HN 0.369 nan 8.250 nan 0.000 0.554 128 I N 1.636 122.153 120.570 -0.088 0.000 2.433 128 I HA 0.136 4.306 4.170 -0.000 0.000 0.292 128 I C -0.105 175.999 176.117 -0.020 0.000 1.001 128 I CA -0.892 60.322 61.300 -0.143 0.000 1.119 128 I CB 1.850 39.608 38.000 -0.402 0.000 1.289 128 I HN 0.039 nan 8.210 nan 0.000 0.438 129 Q N 5.177 125.011 119.800 0.057 0.000 2.398 129 Q HA -0.136 4.204 4.340 -0.000 0.000 0.329 129 Q C -0.099 176.008 176.000 0.178 0.000 1.079 129 Q CA 0.996 56.879 55.803 0.133 0.000 1.041 129 Q CB 0.166 29.034 28.738 0.216 0.000 1.084 129 Q HN 0.559 nan 8.270 nan 0.000 0.386 130 D N 1.564 122.059 120.400 0.159 0.000 3.039 130 D HA -0.235 4.405 4.640 -0.000 0.000 0.222 130 D C 0.927 177.385 176.300 0.264 0.000 1.179 130 D CA 0.854 54.968 54.000 0.189 0.000 0.880 130 D CB -1.393 39.539 40.800 0.219 0.000 1.115 130 D HN 0.880 nan 8.370 nan 0.000 0.416 131 G N 1.601 110.504 108.800 0.172 0.000 2.545 131 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.222 131 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.222 131 G C 1.439 176.455 174.900 0.195 0.000 1.126 131 G CA 1.452 46.630 45.100 0.129 0.000 0.754 131 G HN 0.555 nan 8.290 nan 0.000 0.583 132 E N 1.174 121.451 120.200 0.129 0.000 2.268 132 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 132 E C 1.895 178.550 176.600 0.092 0.000 0.995 132 E CA 0.924 57.382 56.400 0.097 0.000 0.836 132 E CB -0.424 29.308 29.700 0.053 0.000 0.763 132 E HN 0.409 nan 8.360 nan 0.000 0.491 133 K N -0.108 120.341 120.400 0.081 0.000 2.439 133 K HA -0.004 4.316 4.320 -0.000 0.000 0.197 133 K C -0.045 176.497 176.600 -0.097 0.000 1.041 133 K CA 0.420 56.678 56.287 -0.048 0.000 0.970 133 K CB -0.049 32.367 32.500 -0.139 0.000 0.773 133 K HN 0.156 nan 8.250 nan 0.000 0.479 134 Y N 0.778 121.153 120.300 0.125 0.000 2.457 134 Y HA 0.312 4.862 4.550 -0.000 0.000 0.333 134 Y C 0.093 176.167 175.900 0.291 0.000 1.119 134 Y CA -0.831 57.403 58.100 0.224 0.000 1.143 134 Y CB 1.303 39.900 38.460 0.228 0.000 1.230 134 Y HN -0.292 nan 8.280 nan 0.000 0.469 135 K N 2.396 123.111 120.400 0.526 0.000 2.378 135 K HA 0.412 4.732 4.320 -0.000 0.000 0.252 135 K C -1.298 175.541 176.600 0.398 0.000 0.931 135 K CA -1.071 55.459 56.287 0.405 0.000 0.794 135 K CB 1.386 33.982 32.500 0.159 0.000 1.181 135 K HN 0.625 nan 8.250 nan 0.000 0.425 136 L N 5.074 126.330 121.223 0.056 0.000 2.559 136 L HA -0.085 4.255 4.340 -0.000 0.000 0.282 136 L C 0.431 177.227 176.870 -0.124 0.000 1.232 136 L CA 1.025 55.517 54.840 -0.581 0.000 0.885 136 L CB 0.209 41.961 42.059 -0.513 0.000 1.131 136 L HN 0.909 nan 8.230 nan 0.000 0.498 137 W N 5.376 126.343 121.300 -0.554 0.000 2.850 137 W HA 0.185 4.845 4.660 -0.000 0.000 0.260 137 W C 0.027 176.282 176.519 -0.440 0.000 1.129 137 W CA 0.073 57.064 57.345 -0.590 0.000 1.587 137 W CB 0.527 29.257 29.460 -1.217 0.000 1.041 137 W HN 0.591 nan 8.180 nan 0.000 0.614 138 K N 1.458 121.565 120.400 -0.489 0.000 2.579 138 K HA 0.250 4.570 4.320 -0.000 0.000 0.257 138 K C -1.926 174.509 176.600 -0.274 0.000 0.950 138 K CA -0.401 55.594 56.287 -0.487 0.000 0.862 138 K CB 1.756 33.917 32.500 -0.564 0.000 1.317 138 K HN -0.217 nan 8.250 nan 0.000 0.436 139 V N 3.192 122.972 119.914 -0.223 0.000 2.432 139 V HA 0.274 4.394 4.120 -0.000 0.000 0.275 139 V C -0.358 175.675 176.094 -0.101 0.000 1.043 139 V CA -0.310 61.910 62.300 -0.133 0.000 0.925 139 V CB 1.339 33.098 31.823 -0.106 0.000 0.985 139 V HN 0.716 nan 8.190 nan 0.000 0.466 140 D N 3.976 124.341 120.400 -0.057 0.000 2.462 140 D HA 0.306 4.946 4.640 -0.000 0.000 0.245 140 D C 0.687 176.981 176.300 -0.009 0.000 1.122 140 D CA -0.492 53.489 54.000 -0.031 0.000 0.864 140 D CB 1.616 42.411 40.800 -0.009 0.000 1.098 140 D HN 0.454 nan 8.370 nan 0.000 0.541 141 K N 1.068 121.461 120.400 -0.011 0.000 2.103 141 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 141 K C 1.981 178.589 176.600 0.014 0.000 1.052 141 K CA 0.951 57.239 56.287 0.001 0.000 0.945 141 K CB 0.106 32.603 32.500 -0.005 0.000 0.722 141 K HN 0.397 nan 8.250 nan 0.000 0.443 142 S N 1.889 117.596 115.700 0.013 0.000 2.356 142 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 142 S C 1.794 176.415 174.600 0.034 0.000 1.032 142 S CA 1.042 59.254 58.200 0.021 0.000 1.005 142 S CB -0.210 63.001 63.200 0.018 0.000 0.867 142 S HN 0.204 nan 8.310 nan 0.000 0.449 143 K N 1.056 121.482 120.400 0.042 0.000 2.459 143 K HA 0.162 4.482 4.320 -0.000 0.000 0.193 143 K C -0.106 176.546 176.600 0.087 0.000 1.030 143 K CA 0.115 56.442 56.287 0.066 0.000 1.026 143 K CB -0.098 32.447 32.500 0.075 0.000 0.809 143 K HN 0.304 nan 8.250 nan 0.000 0.504 144 K N 1.879 122.318 120.400 0.065 0.000 3.148 144 K HA -0.190 4.130 4.320 -0.000 0.000 0.267 144 K C -0.785 175.871 176.600 0.092 0.000 0.996 144 K CA 1.073 57.404 56.287 0.073 0.000 0.737 144 K CB -1.577 30.972 32.500 0.080 0.000 1.308 144 K HN 0.574 nan 8.250 nan 0.000 0.470 145 E N -0.209 120.023 120.200 0.053 0.000 2.356 145 E HA 0.578 4.928 4.350 -0.000 0.000 0.275 145 E C -0.632 175.966 176.600 -0.004 0.000 0.904 145 E CA -1.077 55.324 56.400 0.001 0.000 0.757 145 E CB 1.760 31.422 29.700 -0.064 0.000 1.232 145 E HN 0.117 nan 8.360 nan 0.000 0.442 146 I N 2.428 123.005 120.570 0.011 0.000 2.377 146 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 146 I C -0.356 175.808 176.117 0.079 0.000 0.987 146 I CA -0.929 60.383 61.300 0.020 0.000 1.185 146 I CB 1.338 39.389 38.000 0.084 0.000 1.341 146 I HN 0.423 nan 8.210 nan 0.000 0.455 147 I N 5.709 126.262 120.570 -0.028 0.000 2.474 147 I HA 0.415 4.585 4.170 -0.000 0.000 0.294 147 I C -1.020 175.048 176.117 -0.082 0.000 1.005 147 I CA -0.448 60.884 61.300 0.053 0.000 1.113 147 I CB 1.521 39.545 38.000 0.040 0.000 1.289 147 I HN 0.299 nan 8.210 nan 0.000 0.436 148 F N 5.173 125.144 119.950 0.035 0.000 2.520 148 F HA 0.554 5.081 4.527 -0.000 0.000 0.322 148 F C -0.426 175.590 175.800 0.361 0.000 1.103 148 F CA -0.568 57.512 58.000 0.134 0.000 0.926 148 F CB 1.483 40.552 39.000 0.116 0.000 1.154 148 F HN 0.106 nan 8.300 nan 0.000 0.453 149 F N 1.293 121.512 119.950 0.448 0.000 2.450 149 F HA 0.404 4.931 4.527 -0.000 0.000 0.332 149 F C 0.393 176.437 175.800 0.407 0.000 1.093 149 F CA -1.495 56.700 58.000 0.324 0.000 1.003 149 F CB 1.356 40.384 39.000 0.048 0.000 1.151 149 F HN 0.418 nan 8.300 nan 0.000 0.474 150 Q N 0.883 120.937 119.800 0.423 0.000 2.394 150 Q HA 0.407 4.747 4.340 -0.000 0.000 0.248 150 Q C -0.250 175.792 176.000 0.070 0.000 0.992 150 Q CA -0.126 55.665 55.803 -0.020 0.000 0.888 150 Q CB 0.994 29.607 28.738 -0.210 0.000 1.257 150 Q HN 0.854 nan 8.270 nan 0.000 0.462 151 T N -0.126 114.412 114.554 -0.026 0.000 2.930 151 T HA 0.508 4.858 4.350 -0.000 0.000 0.290 151 T C -1.499 173.165 174.700 -0.060 0.000 1.052 151 T CA -0.681 61.410 62.100 -0.014 0.000 1.017 151 T CB 1.191 70.016 68.868 -0.071 0.000 1.137 151 T HN 0.580 nan 8.240 nan 0.000 0.511 152 Y N 0.289 120.471 120.300 -0.197 0.000 2.386 152 Y HA 0.406 4.956 4.550 -0.000 0.000 0.334 152 Y C 0.236 176.078 175.900 -0.095 0.000 1.002 152 Y CA -0.777 57.095 58.100 -0.381 0.000 1.068 152 Y CB 1.300 39.329 38.460 -0.718 0.000 1.203 152 Y HN 1.045 nan 8.280 nan 0.000 0.443 153 E N 4.218 123.996 120.200 -0.703 0.000 2.403 153 E HA -0.294 4.056 4.350 -0.000 0.000 0.241 153 E C 1.012 177.477 176.600 -0.224 0.000 1.201 153 E CA 1.129 57.269 56.400 -0.435 0.000 0.721 153 E CB -1.335 28.096 29.700 -0.449 0.000 1.245 153 E HN 1.296 nan 8.360 nan 0.000 0.392 154 G N -0.380 108.259 108.800 -0.268 0.000 2.175 154 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 154 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 154 G C 0.000 174.609 174.900 -0.485 0.000 0.982 154 G CA 0.451 45.324 45.100 -0.379 0.000 0.641 154 G HN 0.509 nan 8.290 nan 0.000 0.527 155 H N -1.033 118.036 119.070 -0.001 0.000 2.621 155 H HA 0.472 5.028 4.556 -0.000 0.000 0.360 155 H C -0.193 175.109 175.328 -0.044 0.000 1.163 155 H CA -0.872 55.188 56.048 0.020 0.000 1.194 155 H CB 1.009 30.898 29.762 0.210 0.000 1.649 155 H HN 0.186 nan 8.280 nan 0.000 0.532 156 Y N 0.631 120.905 120.300 -0.043 0.000 2.480 156 Y HA 0.027 4.577 4.550 -0.000 0.000 0.338 156 Y C 1.115 176.825 175.900 -0.315 0.000 1.220 156 Y CA -0.102 57.819 58.100 -0.299 0.000 1.430 156 Y CB 0.507 38.467 38.460 -0.833 0.000 1.311 156 Y HN 0.335 nan 8.280 nan 0.000 0.575 157 I N 4.728 125.282 120.570 -0.027 0.000 2.269 157 I HA 0.074 4.244 4.170 -0.000 0.000 0.293 157 I C -0.780 175.124 176.117 -0.356 0.000 1.106 157 I CA -0.314 60.928 61.300 -0.097 0.000 1.248 157 I CB -0.334 37.638 38.000 -0.045 0.000 1.444 157 I HN 0.476 nan 8.210 nan 0.000 0.497 158 Y N 5.995 126.150 120.300 -0.243 0.000 2.425 158 Y HA 0.208 4.758 4.550 -0.000 0.000 0.331 158 Y C 0.757 176.280 175.900 -0.628 0.000 1.157 158 Y CA -0.003 57.782 58.100 -0.525 0.000 1.372 158 Y CB 0.559 38.852 38.460 -0.279 0.000 1.253 158 Y HN 0.525 nan 8.280 nan 0.000 0.536 159 Q N 1.099 120.394 119.800 -0.842 0.000 2.590 159 Q HA 0.500 4.840 4.340 -0.000 0.000 0.295 159 Q C -1.719 174.070 176.000 -0.351 0.000 0.973 159 Q CA -1.518 53.947 55.803 -0.562 0.000 0.768 159 Q CB 1.899 30.283 28.738 -0.590 0.000 1.479 159 Q HN 0.470 nan 8.270 nan 0.000 0.419 160 K N 0.699 121.018 120.400 -0.134 0.000 2.237 160 K HA 0.227 4.547 4.320 -0.000 0.000 0.270 160 K C 0.529 177.177 176.600 0.080 0.000 1.015 160 K CA 0.344 56.635 56.287 0.007 0.000 0.949 160 K CB 0.893 33.402 32.500 0.015 0.000 0.976 160 K HN 0.809 nan 8.250 nan 0.000 0.472 161 T N -2.082 112.566 114.554 0.156 0.000 3.134 161 T HA 0.078 4.428 4.350 -0.000 0.000 0.260 161 T C 0.243 175.025 174.700 0.136 0.000 1.027 161 T CA -0.115 62.102 62.100 0.195 0.000 0.913 161 T CB 0.023 69.044 68.868 0.255 0.000 1.046 161 T HN 0.364 nan 8.240 nan 0.000 0.553 162 D N 2.816 123.277 120.400 0.102 0.000 2.107 162 D HA 0.070 4.710 4.640 -0.000 0.000 0.204 162 D C 1.016 177.364 176.300 0.080 0.000 0.978 162 D CA 1.040 55.090 54.000 0.083 0.000 0.852 162 D CB -0.115 40.723 40.800 0.064 0.000 1.008 162 D HN 0.828 nan 8.370 nan 0.000 0.458 163 N N -0.737 118.006 118.700 0.072 0.000 2.402 163 N HA 0.377 5.117 4.740 -0.000 0.000 0.294 163 N C -2.367 173.184 175.510 0.069 0.000 1.203 163 N CA -1.387 51.702 53.050 0.065 0.000 0.838 163 N CB 2.248 40.765 38.487 0.050 0.000 1.306 163 N HN -0.289 nan 8.380 nan 0.000 0.510 164 P HA 0.027 nan 4.420 nan 0.000 0.229 164 P C 0.804 178.136 177.300 0.054 0.000 1.160 164 P CA 0.607 63.747 63.100 0.067 0.000 0.777 164 P CB 0.196 31.933 31.700 0.062 0.000 0.814 165 S N -0.771 114.956 115.700 0.044 0.000 2.351 165 S HA -0.102 4.368 4.470 -0.000 0.000 0.220 165 S C 1.207 175.824 174.600 0.028 0.000 1.035 165 S CA 1.104 59.325 58.200 0.035 0.000 1.031 165 S CB -0.768 62.450 63.200 0.031 0.000 0.928 165 S HN 0.232 nan 8.310 nan 0.000 0.433 169 G N 3.148 111.998 108.800 0.084 0.000 3.743 169 G HA2 0.610 4.570 3.960 -0.000 0.000 0.289 169 G HA3 0.610 4.570 3.960 -0.000 0.000 0.289 169 G C -1.167 173.949 174.900 0.360 0.000 2.097 169 G CA -0.131 45.082 45.100 0.190 0.000 0.624 169 G HN 0.276 nan 8.290 nan 0.000 0.402 170 Q N -0.296 119.771 119.800 0.445 0.000 2.501 170 Q HA 0.729 5.069 4.340 -0.000 0.000 0.288 170 Q C -1.339 174.786 176.000 0.208 0.000 1.051 170 Q CA -1.132 54.953 55.803 0.470 0.000 0.788 170 Q CB 3.423 32.387 28.738 0.376 0.000 1.469 170 Q HN 0.179 nan 8.270 nan 0.000 0.416 171 V N 1.223 121.152 119.914 0.024 0.000 2.588 171 V HA 0.501 4.621 4.120 -0.000 0.000 0.304 171 V C -0.975 175.161 176.094 0.069 0.000 1.042 171 V CA -0.677 61.525 62.300 -0.164 0.000 0.877 171 V CB 2.003 33.441 31.823 -0.643 0.000 0.996 171 V HN 0.513 nan 8.190 nan 0.000 0.425 172 V N 6.149 126.102 119.914 0.064 0.000 2.483 172 V HA 0.484 4.604 4.120 -0.000 0.000 0.297 172 V C -0.302 175.754 176.094 -0.064 0.000 1.027 172 V CA -0.507 61.808 62.300 0.025 0.000 0.855 172 V CB 1.748 33.550 31.823 -0.034 0.000 0.995 172 V HN 0.646 nan 8.190 nan 0.000 0.424 173 L N 5.085 126.292 121.223 -0.027 0.000 2.312 173 L HA 0.568 4.907 4.340 -0.000 0.000 0.281 173 L C -0.136 176.658 176.870 -0.126 0.000 1.070 173 L CA -0.486 54.369 54.840 0.026 0.000 0.805 173 L CB 0.703 42.829 42.059 0.111 0.000 1.174 173 L HN 0.581 nan 8.230 nan 0.000 0.434 174 H N 4.574 123.744 119.070 0.167 0.000 2.457 174 H HA 0.592 5.148 4.556 -0.000 0.000 0.335 174 H C -0.656 174.737 175.328 0.110 0.000 1.115 174 H CA -0.503 55.616 56.048 0.118 0.000 1.219 174 H CB 1.970 31.789 29.762 0.095 0.000 1.471 174 H HN 0.380 nan 8.280 nan 0.000 0.491 175 L N 2.097 123.435 121.223 0.192 0.000 2.354 175 L HA 0.435 4.775 4.340 -0.000 0.000 0.269 175 L C -0.048 176.883 176.870 0.101 0.000 1.005 175 L CA -0.919 53.995 54.840 0.124 0.000 0.819 175 L CB 2.091 44.199 42.059 0.081 0.000 1.311 175 L HN 0.440 nan 8.230 nan 0.000 0.423 176 N N 0.248 118.993 118.700 0.075 0.000 2.314 176 N HA 0.674 5.414 4.740 -0.000 0.000 0.304 176 N C 0.427 175.960 175.510 0.038 0.000 1.073 176 N CA 0.809 53.890 53.050 0.053 0.000 0.822 176 N CB 1.938 40.452 38.487 0.044 0.000 1.280 176 N HN 0.916 nan 8.380 nan 0.000 0.489 177 G N 2.512 111.331 108.800 0.031 0.000 2.687 177 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.303 177 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.303 177 G C -0.447 174.465 174.900 0.019 0.000 1.209 177 G CA -0.086 45.027 45.100 0.022 0.000 0.968 177 G HN 0.598 nan 8.290 nan 0.000 0.549 178 K N 2.248 122.658 120.400 0.015 0.000 2.266 178 K HA 0.245 4.565 4.320 -0.000 0.000 0.274 178 K C 0.085 176.692 176.600 0.012 0.000 1.090 178 K CA -0.360 55.933 56.287 0.011 0.000 0.925 178 K CB 0.057 32.561 32.500 0.007 0.000 1.225 178 K HN 0.470 nan 8.250 nan 0.000 0.458 179 N N 3.560 122.268 118.700 0.014 0.000 2.844 179 N HA -0.224 4.516 4.740 -0.000 0.000 0.298 179 N C -1.053 174.463 175.510 0.009 0.000 1.063 179 N CA 1.282 54.340 53.050 0.013 0.000 0.818 179 N CB -0.420 38.071 38.487 0.005 0.000 0.971 179 N HN 0.627 nan 8.380 nan 0.000 0.596 180 E N -0.348 119.864 120.200 0.020 0.000 2.274 180 E HA 0.270 4.620 4.350 -0.000 0.000 0.269 180 E C -0.701 175.924 176.600 0.041 0.000 0.891 180 E CA -0.694 55.714 56.400 0.013 0.000 0.784 180 E CB 1.898 31.607 29.700 0.015 0.000 1.225 180 E HN -0.023 nan 8.360 nan 0.000 0.412 181 V N 4.304 124.230 119.914 0.020 0.000 2.439 181 V HA -0.000 4.120 4.120 -0.000 0.000 0.271 181 V C 0.948 177.153 176.094 0.185 0.000 1.040 181 V CA 0.204 62.563 62.300 0.099 0.000 1.002 181 V CB 0.893 32.748 31.823 0.052 0.000 1.000 181 V HN 0.624 nan 8.190 nan 0.000 0.477 182 V N 3.377 123.440 119.914 0.250 0.000 3.125 182 V HA 0.137 4.257 4.120 -0.000 0.000 0.249 182 V C 0.870 177.158 176.094 0.324 0.000 1.113 182 V CA 1.138 63.590 62.300 0.253 0.000 1.106 182 V CB 0.206 32.116 31.823 0.144 0.000 0.768 182 V HN 0.949 nan 8.190 nan 0.000 0.468 183 S N -0.223 115.685 115.700 0.347 0.000 2.661 183 S HA 0.720 5.190 4.470 -0.000 0.000 0.268 183 S C -1.393 173.410 174.600 0.338 0.000 1.162 183 S CA -0.616 57.696 58.200 0.187 0.000 0.817 183 S CB 2.102 65.330 63.200 0.048 0.000 1.141 183 S HN 0.519 nan 8.310 nan 0.000 0.477 184 Y N -0.845 119.486 120.300 0.052 0.000 2.581 184 Y HA 0.800 5.350 4.550 -0.000 0.000 0.337 184 Y C -1.787 174.126 175.900 0.022 0.000 1.108 184 Y CA -1.026 57.112 58.100 0.063 0.000 1.033 184 Y CB 0.837 39.286 38.460 -0.018 0.000 1.318 184 Y HN 0.575 nan 8.280 nan 0.000 0.459 185 D N 2.255 122.775 120.400 0.201 0.000 2.181 185 D HA 0.353 4.993 4.640 -0.000 0.000 0.248 185 D C -1.210 175.191 176.300 0.167 0.000 1.020 185 D CA -0.370 53.693 54.000 0.104 0.000 0.891 185 D CB 2.240 43.127 40.800 0.144 0.000 1.187 185 D HN 0.710 nan 8.370 nan 0.000 0.443 186 Q N 0.284 120.138 119.800 0.091 0.000 2.340 186 Q HA 0.532 4.872 4.340 -0.000 0.000 0.276 186 Q C -1.647 174.450 176.000 0.162 0.000 1.048 186 Q CA -0.662 55.206 55.803 0.108 0.000 0.832 186 Q CB 2.062 30.871 28.738 0.118 0.000 1.373 186 Q HN 0.584 nan 8.270 nan 0.000 0.409 187 T N -0.580 114.138 114.554 0.274 0.000 2.900 187 T HA 0.762 5.112 4.350 -0.000 0.000 0.303 187 T C -0.842 174.107 174.700 0.415 0.000 1.142 187 T CA -0.612 61.703 62.100 0.358 0.000 1.007 187 T CB 1.943 70.950 68.868 0.231 0.000 1.156 187 T HN 0.449 nan 8.240 nan 0.000 0.490 188 T N 2.292 117.033 114.554 0.311 0.000 2.916 188 T HA 0.579 4.929 4.350 -0.000 0.000 0.298 188 T C -0.444 174.252 174.700 -0.006 0.000 1.031 188 T CA -0.826 61.394 62.100 0.200 0.000 0.993 188 T CB 1.169 70.152 68.868 0.192 0.000 1.045 188 T HN 0.647 nan 8.240 nan 0.000 0.454 189 L N 2.891 124.078 121.223 -0.058 0.000 2.357 189 L HA 0.672 5.012 4.340 -0.000 0.000 0.273 189 L C 0.540 177.210 176.870 -0.334 0.000 1.080 189 L CA -0.695 53.998 54.840 -0.244 0.000 0.803 189 L CB 1.037 42.918 42.059 -0.297 0.000 1.174 189 L HN 0.802 nan 8.230 nan 0.000 0.443 190 E N -0.237 119.682 120.200 -0.468 0.000 2.433 190 E HA 0.456 4.806 4.350 -0.000 0.000 0.273 190 E C -1.015 175.283 176.600 -0.503 0.000 0.950 190 E CA -1.040 55.130 56.400 -0.383 0.000 0.796 190 E CB 1.591 31.155 29.700 -0.226 0.000 1.330 190 E HN 0.451 nan 8.360 nan 0.000 0.455 191 T N 0.615 115.004 114.554 -0.275 0.000 3.429 191 T HA -0.209 4.141 4.350 -0.000 0.000 0.417 191 T C -0.641 173.898 174.700 -0.269 0.000 0.767 191 T CA 0.616 62.600 62.100 -0.193 0.000 2.141 191 T CB -1.942 66.822 68.868 -0.174 0.000 1.699 191 T HN 0.350 nan 8.240 nan 0.000 0.685 192 F N 1.301 121.195 119.950 -0.094 0.000 2.456 192 F HA 0.504 5.031 4.527 -0.000 0.000 0.358 192 F C 0.982 176.705 175.800 -0.129 0.000 1.095 192 F CA -0.318 57.591 58.000 -0.152 0.000 1.216 192 F CB 0.844 39.770 39.000 -0.124 0.000 1.125 192 F HN 0.023 nan 8.300 nan 0.000 0.549 193 K N 2.275 122.671 120.400 -0.007 0.000 2.316 193 K HA 0.329 4.649 4.320 -0.000 0.000 0.251 193 K C -1.030 175.509 176.600 -0.103 0.000 0.934 193 K CA -0.838 55.421 56.287 -0.047 0.000 0.802 193 K CB 1.661 34.122 32.500 -0.065 0.000 1.171 193 K HN 0.470 nan 8.250 nan 0.000 0.426 194 Q N 3.028 122.746 119.800 -0.137 0.000 2.314 194 Q HA 0.245 4.585 4.340 -0.000 0.000 0.257 194 Q C 0.594 176.538 176.000 -0.093 0.000 0.975 194 Q CA -0.142 55.535 55.803 -0.211 0.000 0.933 194 Q CB 0.749 29.238 28.738 -0.415 0.000 1.195 194 Q HN 0.726 nan 8.270 nan 0.000 0.426 195 I N -1.031 119.513 120.570 -0.043 0.000 3.526 195 I HA 0.174 4.344 4.170 -0.000 0.000 0.294 195 I C 0.261 176.394 176.117 0.026 0.000 1.229 195 I CA 0.331 61.623 61.300 -0.013 0.000 1.408 195 I CB 0.644 38.633 38.000 -0.019 0.000 1.127 195 I HN 0.481 nan 8.210 nan 0.000 0.439 196 Q N 2.977 122.819 119.800 0.070 0.000 2.476 196 Q HA 0.241 4.581 4.340 -0.000 0.000 0.236 196 Q C -1.294 174.805 176.000 0.164 0.000 0.844 196 Q CA -0.639 55.221 55.803 0.094 0.000 0.972 196 Q CB 1.807 30.586 28.738 0.069 0.000 1.498 196 Q HN 0.426 nan 8.270 nan 0.000 0.454 197 K N 2.510 123.021 120.400 0.185 0.000 2.237 197 K HA 0.435 4.755 4.320 -0.000 0.000 0.270 197 K C -0.566 176.096 176.600 0.104 0.000 1.015 197 K CA -0.110 56.307 56.287 0.217 0.000 0.949 197 K CB 1.241 33.877 32.500 0.227 0.000 0.976 197 K HN 0.462 nan 8.250 nan 0.000 0.472 198 E N 0.927 121.159 120.200 0.053 0.000 2.430 198 E HA 0.128 4.478 4.350 -0.000 0.000 0.279 198 E C -1.527 175.068 176.600 -0.007 0.000 1.003 198 E CA -0.940 55.476 56.400 0.027 0.000 0.801 198 E CB 2.298 32.022 29.700 0.039 0.000 1.313 198 E HN 0.610 nan 8.360 nan 0.000 0.459 199 S N 1.204 116.905 115.700 0.002 0.000 2.528 199 S HA 0.356 4.826 4.470 -0.000 0.000 0.277 199 S C -0.202 174.405 174.600 0.012 0.000 1.297 199 S CA -0.402 57.797 58.200 -0.002 0.000 1.052 199 S CB 0.104 63.307 63.200 0.005 0.000 0.917 199 S HN 0.246 nan 8.310 nan 0.000 0.492 200 L N 4.841 126.077 121.223 0.022 0.000 2.387 200 L HA 0.609 4.949 4.340 -0.000 0.000 0.266 200 L C 0.495 177.444 176.870 0.132 0.000 1.059 200 L CA -1.083 53.804 54.840 0.078 0.000 0.801 200 L CB 0.868 42.979 42.059 0.086 0.000 1.223 200 L HN 0.636 nan 8.230 nan 0.000 0.456 201 I N -1.753 118.944 120.570 0.212 0.000 2.764 201 I HA 0.361 4.531 4.170 -0.000 0.000 0.294 201 I C 0.618 176.886 176.117 0.253 0.000 1.045 201 I CA -0.476 60.933 61.300 0.182 0.000 1.340 201 I CB 1.331 39.425 38.000 0.156 0.000 1.436 201 I HN 0.678 nan 8.210 nan 0.000 0.567 202 T N 1.152 115.750 114.554 0.074 0.000 2.828 202 T HA 0.303 4.653 4.350 -0.000 0.000 0.290 202 T C 0.222 174.746 174.700 -0.294 0.000 1.019 202 T CA -0.590 61.497 62.100 -0.022 0.000 1.031 202 T CB 0.831 69.666 68.868 -0.055 0.000 1.001 202 T HN 0.763 nan 8.240 nan 0.000 0.531 206 A N 1.542 124.231 122.820 -0.217 0.000 1.873 206 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 206 A C 2.309 179.805 177.584 -0.145 0.000 1.193 206 A CA 2.368 54.304 52.037 -0.168 0.000 0.629 206 A CB -0.856 17.925 19.000 -0.365 0.000 0.826 206 A HN 0.142 nan 8.150 nan 0.000 0.447 207 V N -0.054 119.731 119.914 -0.215 0.000 2.295 207 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 207 V C 2.406 178.422 176.094 -0.129 0.000 1.049 207 V CA 2.378 64.566 62.300 -0.187 0.000 1.024 207 V CB -0.901 30.765 31.823 -0.261 0.000 0.648 207 V HN 0.658 nan 8.190 nan 0.000 0.447 208 E N -0.450 119.668 120.200 -0.137 0.000 2.209 208 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 208 E C 2.053 178.680 176.600 0.045 0.000 0.993 208 E CA 1.163 57.541 56.400 -0.037 0.000 0.819 208 E CB -0.180 29.480 29.700 -0.067 0.000 0.745 208 E HN 0.372 nan 8.360 nan 0.000 0.477 209 L N 0.802 122.020 121.223 -0.008 0.000 2.027 209 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 209 L C 1.950 178.859 176.870 0.064 0.000 1.074 209 L CA 1.476 56.335 54.840 0.031 0.000 0.745 209 L CB -0.590 41.472 42.059 0.004 0.000 0.898 209 L HN 0.157 nan 8.230 nan 0.000 0.433 210 L N -1.670 119.539 121.223 -0.023 0.000 1.990 210 L HA -0.312 4.028 4.340 -0.000 0.000 0.213 210 L C 2.562 179.400 176.870 -0.052 0.000 1.072 210 L CA 1.943 56.709 54.840 -0.124 0.000 0.755 210 L CB -0.890 40.976 42.059 -0.323 0.000 0.889 210 L HN 0.343 nan 8.230 nan 0.000 0.432 211 Y N -0.181 120.055 120.300 -0.107 0.000 2.097 211 Y HA -0.377 4.173 4.550 -0.000 0.000 0.282 211 Y C 2.646 178.540 175.900 -0.010 0.000 1.152 211 Y CA 1.743 59.802 58.100 -0.069 0.000 1.136 211 Y CB -0.925 37.508 38.460 -0.044 0.000 0.975 211 Y HN 0.173 nan 8.280 nan 0.000 0.498 212 Y N 1.240 121.464 120.300 -0.128 0.000 2.241 212 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 212 Y C 1.738 177.520 175.900 -0.196 0.000 1.166 212 Y CA 2.315 60.304 58.100 -0.186 0.000 1.203 212 Y CB -0.371 38.052 38.460 -0.062 0.000 0.977 212 Y HN 0.350 nan 8.280 nan 0.000 0.529 213 Q N -0.024 119.704 119.800 -0.121 0.000 2.222 213 Q HA 0.054 4.394 4.340 -0.000 0.000 0.206 213 Q C 0.206 176.105 176.000 -0.168 0.000 0.877 213 Q CA 0.357 56.068 55.803 -0.154 0.000 0.958 213 Q CB 0.170 28.902 28.738 -0.009 0.000 1.075 213 Q HN 0.414 nan 8.270 nan 0.000 0.483 214 N N 0.605 119.159 118.700 -0.242 0.000 2.776 214 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 214 N C 0.344 175.793 175.510 -0.102 0.000 1.112 214 N CA 0.686 53.614 53.050 -0.205 0.000 0.733 214 N CB -0.606 37.777 38.487 -0.174 0.000 1.097 214 N HN 0.306 nan 8.380 nan 0.000 0.558 215 Q N -0.545 119.197 119.800 -0.097 0.000 2.384 215 Q HA 0.241 4.581 4.340 -0.000 0.000 0.207 215 Q C 0.485 176.451 176.000 -0.056 0.000 0.904 215 Q CA 0.366 56.145 55.803 -0.041 0.000 0.933 215 Q CB 0.757 29.422 28.738 -0.121 0.000 1.077 215 Q HN 0.503 nan 8.270 nan 0.000 0.522 216 L N 1.415 122.598 121.223 -0.067 0.000 2.309 216 L HA 0.357 4.697 4.340 -0.000 0.000 0.282 216 L C 0.060 176.934 176.870 0.008 0.000 1.036 216 L CA -0.490 54.342 54.840 -0.015 0.000 0.806 216 L CB 1.200 43.284 42.059 0.042 0.000 1.220 216 L HN -0.243 nan 8.230 nan 0.000 0.429 217 K N 1.890 122.251 120.400 -0.065 0.000 2.118 217 K HA 0.275 4.595 4.320 -0.000 0.000 0.267 217 K C -0.289 176.283 176.600 -0.046 0.000 0.991 217 K CA -0.625 55.581 56.287 -0.135 0.000 0.916 217 K CB 1.183 33.413 32.500 -0.451 0.000 1.041 217 K HN 0.463 nan 8.250 nan 0.000 0.455 218 E N 1.262 121.466 120.200 0.005 0.000 2.436 218 E HA -0.131 4.219 4.350 -0.000 0.000 0.262 218 E C -0.629 176.051 176.600 0.133 0.000 1.063 218 E CA 0.650 57.069 56.400 0.033 0.000 0.944 218 E CB 0.083 29.823 29.700 0.066 0.000 0.950 218 E HN 0.487 nan 8.360 nan 0.000 0.444 219 Y N -0.985 119.362 120.300 0.079 0.000 3.825 219 Y HA -0.290 4.260 4.550 -0.000 0.000 0.221 219 Y C 0.275 176.228 175.900 0.088 0.000 1.195 219 Y CA 0.476 58.621 58.100 0.076 0.000 1.699 219 Y CB -1.946 36.536 38.460 0.036 0.000 1.531 219 Y HN 0.415 nan 8.280 nan 0.000 0.640 220 S N -1.743 114.059 115.700 0.171 0.000 2.681 220 S HA 0.857 5.327 4.470 -0.000 0.000 0.299 220 S C 0.016 174.695 174.600 0.132 0.000 1.113 220 S CA -0.598 57.712 58.200 0.183 0.000 1.013 220 S CB 2.649 65.946 63.200 0.162 0.000 1.076 220 S HN 0.124 nan 8.310 nan 0.000 0.534 221 T N 1.401 116.035 114.554 0.134 0.000 2.812 221 T HA 0.452 4.802 4.350 -0.000 0.000 0.282 221 T C -0.634 174.126 174.700 0.100 0.000 0.990 221 T CA -0.567 61.591 62.100 0.098 0.000 0.960 221 T CB 1.331 70.248 68.868 0.081 0.000 0.948 221 T HN 0.529 nan 8.240 nan 0.000 0.438 222 V N 4.487 124.462 119.914 0.102 0.000 2.389 222 V HA 0.207 4.327 4.120 -0.000 0.000 0.264 222 V C 1.177 177.327 176.094 0.094 0.000 1.049 222 V CA -0.193 62.167 62.300 0.101 0.000 0.932 222 V CB 0.947 32.833 31.823 0.104 0.000 1.011 222 V HN 0.712 nan 8.190 nan 0.000 0.475 223 K N 3.310 123.765 120.400 0.090 0.000 2.128 223 K HA 0.121 4.441 4.320 -0.000 0.000 0.202 223 K C 0.741 177.401 176.600 0.099 0.000 1.050 223 K CA 0.900 57.237 56.287 0.084 0.000 0.966 223 K CB 0.334 32.877 32.500 0.072 0.000 0.759 223 K HN 0.844 nan 8.250 nan 0.000 0.454 224 S N -2.181 113.591 115.700 0.120 0.000 2.550 224 S HA 0.383 4.853 4.470 -0.000 0.000 0.270 224 S C -1.332 173.358 174.600 0.151 0.000 1.145 224 S CA -1.062 57.224 58.200 0.143 0.000 0.852 224 S CB 1.380 64.690 63.200 0.183 0.000 1.119 224 S HN 0.104 nan 8.310 nan 0.000 0.465 225 C N 3.591 122.982 119.300 0.152 0.000 2.653 225 C HA 0.612 5.072 4.460 -0.000 0.000 0.291 225 C C -0.630 174.567 174.990 0.345 0.000 1.064 225 C CA -0.483 58.636 59.018 0.167 0.000 1.469 225 C CB -0.941 26.768 27.740 -0.051 0.000 1.861 225 C HN 0.830 nan 8.230 nan 0.000 0.434 226 K N 2.872 123.541 120.400 0.449 0.000 2.095 226 K HA 0.463 4.783 4.320 -0.000 0.000 0.252 226 K C -0.946 176.061 176.600 0.678 0.000 0.977 226 K CA -0.312 56.309 56.287 0.557 0.000 0.900 226 K CB 2.032 34.845 32.500 0.523 0.000 1.060 226 K HN 0.644 nan 8.250 nan 0.000 0.449 227 F N 0.176 120.375 119.950 0.416 0.000 2.458 227 F HA 0.549 5.076 4.527 -0.000 0.000 0.336 227 F C 0.148 175.962 175.800 0.024 0.000 1.114 227 F CA 0.075 58.073 58.000 -0.003 0.000 0.987 227 F CB 1.461 40.264 39.000 -0.330 0.000 1.130 227 F HN 0.648 nan 8.300 nan 0.000 0.458 228 G N 3.645 111.984 108.800 -0.769 0.000 2.677 228 G HA2 0.407 4.367 3.960 -0.000 0.000 0.283 228 G HA3 0.407 4.367 3.960 -0.000 0.000 0.283 228 G C -2.283 172.095 174.900 -0.870 0.000 1.221 228 G CA -0.632 44.139 45.100 -0.548 0.000 0.851 228 G HN 0.499 nan 8.290 nan 0.000 0.504 229 Y N -1.144 119.052 120.300 -0.173 0.000 2.545 229 Y HA 0.661 5.211 4.550 -0.000 0.000 0.348 229 Y C 0.195 176.064 175.900 -0.051 0.000 1.002 229 Y CA -0.835 57.175 58.100 -0.149 0.000 1.039 229 Y CB 2.542 40.920 38.460 -0.136 0.000 1.271 229 Y HN 0.585 nan 8.280 nan 0.000 0.467 230 V N -0.441 119.527 119.914 0.091 0.000 2.962 230 V HA 0.974 5.094 4.120 -0.000 0.000 0.313 230 V C -0.533 175.562 176.094 0.002 0.000 1.099 230 V CA -1.195 61.122 62.300 0.028 0.000 0.971 230 V CB 1.464 33.294 31.823 0.012 0.000 1.028 230 V HN 0.993 nan 8.190 nan 0.000 0.430 231 A N 2.535 125.333 122.820 -0.037 0.000 2.450 231 A HA 0.417 4.737 4.320 -0.000 0.000 0.255 231 A C 0.707 178.274 177.584 -0.028 0.000 1.096 231 A CA 0.041 52.042 52.037 -0.059 0.000 0.778 231 A CB 0.480 19.438 19.000 -0.070 0.000 1.031 231 A HN 1.025 nan 8.150 nan 0.000 0.494 232 Q N 0.383 120.151 119.800 -0.053 0.000 2.165 232 Q HA 0.187 4.527 4.340 -0.000 0.000 0.197 232 Q C -0.538 175.589 176.000 0.211 0.000 0.952 232 Q CA 1.510 57.355 55.803 0.070 0.000 0.848 232 Q CB 0.180 28.978 28.738 0.100 0.000 0.931 232 Q HN 0.937 nan 8.270 nan 0.000 0.470 233 Y N -3.826 116.464 120.300 -0.016 0.000 2.972 233 Y HA 0.466 5.016 4.550 -0.000 0.000 0.387 233 Y C -3.181 172.705 175.900 -0.024 0.000 1.212 233 Y CA -2.315 55.775 58.100 -0.017 0.000 1.147 233 Y CB 0.186 38.639 38.460 -0.012 0.000 1.561 233 Y HN -0.224 nan 8.280 nan 0.000 0.454 234 P HA 0.633 nan 4.420 nan 0.000 0.289 234 P C -1.412 175.948 177.300 0.100 0.000 1.293 234 P CA -0.587 62.516 63.100 0.005 0.000 0.897 234 P CB 2.768 34.482 31.700 0.024 0.000 1.166 235 L N 1.641 122.869 121.223 0.007 0.000 2.489 235 L HA 0.284 4.624 4.340 -0.000 0.000 0.257 235 L C 0.145 177.011 176.870 -0.007 0.000 1.215 235 L CA -0.183 54.681 54.840 0.040 0.000 0.915 235 L CB 0.729 42.822 42.059 0.056 0.000 1.146 235 L HN 0.599 nan 8.230 nan 0.000 0.494 236 T N -1.033 113.519 114.554 -0.004 0.000 14.191 236 T HA -0.358 3.991 4.350 -0.000 0.000 0.420 236 T C 1.073 175.747 174.700 -0.043 0.000 1.440 236 T CA 1.063 63.150 62.100 -0.021 0.000 2.337 236 T CB -0.805 68.049 68.868 -0.024 0.000 2.754 236 T HN 0.515 nan 8.240 nan 0.000 0.214 237 S N 1.321 116.986 115.700 -0.058 0.000 2.547 237 S HA 0.045 4.515 4.470 -0.000 0.000 0.235 237 S C 0.636 175.170 174.600 -0.109 0.000 0.980 237 S CA 1.384 59.534 58.200 -0.082 0.000 0.941 237 S CB -0.729 62.418 63.200 -0.088 0.000 0.763 237 S HN 0.709 nan 8.310 nan 0.000 0.532 238 T N 3.196 117.688 114.554 -0.103 0.000 2.727 238 T HA 0.300 4.650 4.350 -0.000 0.000 0.298 238 T C -0.525 174.078 174.700 -0.161 0.000 0.942 238 T CA -0.445 61.575 62.100 -0.133 0.000 0.997 238 T CB 1.075 69.877 68.868 -0.111 0.000 0.917 238 T HN 0.167 nan 8.240 nan 0.000 0.487 239 Q N 2.476 122.161 119.800 -0.193 0.000 2.256 239 Q HA 0.384 4.724 4.340 -0.000 0.000 0.254 239 Q C -0.471 175.376 176.000 -0.255 0.000 0.916 239 Q CA -0.409 55.262 55.803 -0.221 0.000 0.932 239 Q CB 2.154 30.778 28.738 -0.191 0.000 1.207 239 Q HN 0.436 nan 8.270 nan 0.000 0.426 240 V N 5.013 124.720 119.914 -0.346 0.000 2.407 240 V HA 0.392 4.512 4.120 -0.000 0.000 0.278 240 V C 0.136 176.091 176.094 -0.232 0.000 1.037 240 V CA -0.383 61.732 62.300 -0.308 0.000 0.900 240 V CB 1.108 32.679 31.823 -0.420 0.000 0.983 240 V HN 0.553 nan 8.190 nan 0.000 0.459 241 L N 4.294 125.428 121.223 -0.147 0.000 2.342 241 L HA 0.925 5.265 4.340 -0.000 0.000 0.271 241 L C 0.003 176.893 176.870 0.034 0.000 1.008 241 L CA -0.631 54.169 54.840 -0.066 0.000 0.818 241 L CB 1.965 43.963 42.059 -0.102 0.000 1.296 241 L HN 0.687 nan 8.230 nan 0.000 0.427 242 A N 3.093 125.972 122.820 0.099 0.000 2.393 242 A HA 0.854 5.174 4.320 -0.000 0.000 0.306 242 A C -2.718 174.892 177.584 0.043 0.000 1.050 242 A CA -1.578 50.520 52.037 0.101 0.000 0.724 242 A CB 1.658 20.682 19.000 0.040 0.000 1.248 242 A HN 0.381 nan 8.150 nan 0.000 0.424 243 P HA 0.386 nan 4.420 nan 0.000 0.271 243 P C -0.287 176.699 177.300 -0.524 0.000 1.218 243 P CA 0.119 62.837 63.100 -0.636 0.000 0.780 243 P CB 1.170 32.539 31.700 -0.551 0.000 0.901 244 V N -0.986 118.490 119.914 -0.731 0.000 3.181 244 V HA 0.645 4.765 4.120 -0.000 0.000 0.308 244 V C -1.639 174.115 176.094 -0.568 0.000 1.214 244 V CA -1.232 60.802 62.300 -0.445 0.000 1.053 244 V CB 2.098 33.809 31.823 -0.187 0.000 1.069 244 V HN 0.451 nan 8.190 nan 0.000 0.441 245 W N 0.738 121.983 121.300 -0.090 0.000 2.475 245 W HA 0.754 5.414 4.660 -0.000 0.000 0.317 245 W C 0.249 176.758 176.519 -0.017 0.000 1.046 245 W CA -0.476 56.867 57.345 -0.003 0.000 1.215 245 W CB 1.789 31.283 29.460 0.055 0.000 1.335 245 W HN 0.626 nan 8.180 nan 0.000 0.471 246 R N 4.177 124.818 120.500 0.235 0.000 2.215 246 R HA 0.505 4.845 4.340 -0.000 0.000 0.336 246 R C -0.873 175.567 176.300 0.234 0.000 0.996 246 R CA -0.393 55.757 56.100 0.083 0.000 0.847 246 R CB 0.314 30.438 30.300 -0.293 0.000 1.127 246 R HN 0.574 nan 8.270 nan 0.000 0.465 247 I N 3.450 124.174 120.570 0.257 0.000 2.321 247 I HA 0.206 4.375 4.170 -0.000 0.000 0.291 247 I C -0.043 176.250 176.117 0.294 0.000 0.998 247 I CA -0.420 61.029 61.300 0.249 0.000 1.227 247 I CB 2.146 40.264 38.000 0.197 0.000 1.368 247 I HN 0.495 nan 8.210 nan 0.000 0.466 248 T N 6.047 120.736 114.554 0.225 0.000 2.767 248 T HA 0.525 4.875 4.350 -0.000 0.000 0.284 248 T C -0.069 174.687 174.700 0.094 0.000 0.973 248 T CA -0.363 61.809 62.100 0.121 0.000 0.996 248 T CB 1.390 70.335 68.868 0.128 0.000 0.927 248 T HN 0.184 nan 8.240 nan 0.000 0.456 249 V N 3.577 123.535 119.914 0.074 0.000 3.019 249 V HA 0.743 4.863 4.120 -0.000 0.000 0.317 249 V C -0.267 175.865 176.094 0.064 0.000 1.094 249 V CA -0.981 61.395 62.300 0.127 0.000 1.000 249 V CB 2.119 34.096 31.823 0.256 0.000 1.060 249 V HN 1.003 nan 8.190 nan 0.000 0.443 250 E N 1.852 122.125 120.200 0.122 0.000 2.412 250 E HA 0.729 5.079 4.350 -0.000 0.000 0.279 250 E C -1.906 174.821 176.600 0.211 0.000 0.984 250 E CA -0.846 55.602 56.400 0.081 0.000 0.788 250 E CB 2.605 32.288 29.700 -0.029 0.000 1.277 250 E HN 0.714 nan 8.360 nan 0.000 0.455 251 Y N -1.609 118.707 120.300 0.028 0.000 2.689 251 Y HA 0.521 5.071 4.550 -0.000 0.000 0.333 251 Y C -1.193 174.723 175.900 0.027 0.000 1.208 251 Y CA -1.364 56.764 58.100 0.046 0.000 1.055 251 Y CB 0.960 39.463 38.460 0.073 0.000 1.304 251 Y HN 0.330 nan 8.280 nan 0.000 0.455 252 E N 1.900 122.201 120.200 0.168 0.000 2.301 252 E HA 0.445 4.795 4.350 -0.000 0.000 0.275 252 E C -1.221 175.438 176.600 0.098 0.000 1.030 252 E CA -0.637 55.792 56.400 0.048 0.000 0.852 252 E CB 2.290 32.013 29.700 0.037 0.000 1.060 252 E HN 0.635 nan 8.360 nan 0.000 0.401 253 K N 1.078 121.481 120.400 0.005 0.000 2.522 253 K HA 0.354 4.674 4.320 -0.000 0.000 0.275 253 K C -0.999 175.606 176.600 0.009 0.000 1.006 253 K CA -0.727 55.585 56.287 0.041 0.000 0.890 253 K CB 1.525 34.040 32.500 0.026 0.000 1.475 253 K HN 0.144 nan 8.250 nan 0.000 0.441 260 K N 0.723 121.100 120.400 -0.038 0.000 2.288 260 K HA 0.455 4.775 4.320 -0.000 0.000 0.234 260 K C -0.477 176.074 176.600 -0.082 0.000 1.037 260 K CA -1.069 55.186 56.287 -0.053 0.000 0.914 260 K CB 1.542 34.011 32.500 -0.053 0.000 1.197 260 K HN 0.199 nan 8.250 nan 0.000 0.471 261 T N 1.624 116.121 114.554 -0.095 0.000 2.947 261 T HA 0.241 4.591 4.350 -0.000 0.000 0.337 261 T C -0.228 174.355 174.700 -0.194 0.000 1.139 261 T CA -0.522 61.499 62.100 -0.131 0.000 0.992 261 T CB 0.279 69.100 68.868 -0.079 0.000 1.043 261 T HN 0.178 nan 8.240 nan 0.000 0.498 262 V N 3.987 123.688 119.914 -0.355 0.000 3.003 262 V HA 0.318 4.438 4.120 -0.000 0.000 0.305 262 V C 0.244 176.107 176.094 -0.385 0.000 1.078 262 V CA -0.474 61.575 62.300 -0.419 0.000 1.083 262 V CB 1.050 32.465 31.823 -0.681 0.000 1.039 262 V HN 0.748 nan 8.190 nan 0.000 0.481 263 Q N 1.587 121.230 119.800 -0.262 0.000 2.305 263 Q HA 0.551 4.891 4.340 -0.000 0.000 0.271 263 Q C -1.282 174.512 176.000 -0.344 0.000 1.046 263 Q CA -0.552 55.080 55.803 -0.286 0.000 0.798 263 Q CB 2.880 31.431 28.738 -0.311 0.000 1.286 263 Q HN 0.719 nan 8.270 nan 0.000 0.435 264 E N 1.293 121.295 120.200 -0.331 0.000 2.207 264 E HA 0.473 4.823 4.350 -0.000 0.000 0.270 264 E C -1.399 174.810 176.600 -0.651 0.000 0.927 264 E CA -0.629 55.558 56.400 -0.354 0.000 0.799 264 E CB 1.590 31.245 29.700 -0.074 0.000 1.172 264 E HN 0.390 nan 8.360 nan 0.000 0.404 265 Y N 0.901 121.016 120.300 -0.308 0.000 2.446 265 Y HA 0.516 5.066 4.550 -0.000 0.000 0.345 265 Y C -0.657 174.973 175.900 -0.450 0.000 0.984 265 Y CA -0.789 57.200 58.100 -0.183 0.000 1.058 265 Y CB 1.175 39.599 38.460 -0.059 0.000 1.220 265 Y HN 0.384 nan 8.280 nan 0.000 0.455 266 F N 0.061 120.118 119.950 0.178 0.000 2.576 266 F HA 0.615 5.142 4.527 -0.000 0.000 0.313 266 F C -0.355 175.492 175.800 0.079 0.000 1.078 266 F CA -0.913 57.154 58.000 0.113 0.000 0.921 266 F CB 2.544 41.597 39.000 0.089 0.000 1.232 266 F HN 0.217 nan 8.300 nan 0.000 0.459 267 T N 2.565 117.263 114.554 0.239 0.000 2.892 267 T HA 0.530 4.880 4.350 -0.000 0.000 0.311 267 T C -0.811 173.978 174.700 0.147 0.000 1.033 267 T CA -0.526 61.648 62.100 0.123 0.000 0.991 267 T CB 1.015 69.897 68.868 0.023 0.000 0.981 267 T HN 0.246 nan 8.240 nan 0.000 0.457 268 V N 4.180 124.197 119.914 0.172 0.000 2.472 268 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 268 V C 0.654 176.833 176.094 0.142 0.000 1.037 268 V CA -1.179 61.221 62.300 0.167 0.000 0.908 268 V CB 1.634 33.575 31.823 0.195 0.000 0.985 268 V HN 0.832 nan 8.190 nan 0.000 0.454 269 N N 2.943 121.701 118.700 0.097 0.000 2.470 269 N HA 0.185 4.925 4.740 -0.000 0.000 0.268 269 N C 0.853 176.404 175.510 0.067 0.000 1.136 269 N CA 0.274 53.350 53.050 0.044 0.000 0.961 269 N CB 1.779 40.291 38.487 0.041 0.000 1.067 269 N HN 0.815 nan 8.380 nan 0.000 0.468 270 A N 5.083 127.887 122.820 -0.027 0.000 2.072 270 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 270 A C 1.134 178.745 177.584 0.045 0.000 1.156 270 A CA 0.164 52.202 52.037 0.000 0.000 0.701 270 A CB -0.021 18.777 19.000 -0.337 0.000 0.816 270 A HN 0.701 nan 8.150 nan 0.000 0.458 271 L N 1.338 122.570 121.223 0.014 0.000 2.500 271 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 271 L C 0.472 177.363 176.870 0.036 0.000 1.149 271 L CA -0.100 54.756 54.840 0.026 0.000 0.897 271 L CB 0.497 42.571 42.059 0.025 0.000 1.178 271 L HN 0.427 nan 8.230 nan 0.000 0.473 272 E N 3.737 123.957 120.200 0.034 0.000 1.996 272 E HA 0.195 4.545 4.350 -0.000 0.000 0.280 272 E C -1.043 175.562 176.600 0.007 0.000 1.092 272 E CA -0.317 56.094 56.400 0.019 0.000 0.862 272 E CB 0.470 30.180 29.700 0.017 0.000 1.066 272 E HN 0.576 nan 8.360 nan 0.000 0.396 273 S N 2.508 118.210 115.700 0.003 0.000 2.609 273 S HA 0.215 4.685 4.470 -0.000 0.000 0.250 273 S C 0.145 174.740 174.600 -0.008 0.000 1.112 273 S CA -0.587 57.613 58.200 -0.001 0.000 1.102 273 S CB 1.197 64.403 63.200 0.010 0.000 1.124 273 S HN 0.563 nan 8.310 nan 0.000 0.460 274 T N -0.646 113.896 114.554 -0.021 0.000 3.280 274 T HA 0.413 4.763 4.350 -0.000 0.000 0.256 274 T C 0.432 175.119 174.700 -0.023 0.000 0.995 274 T CA -0.035 62.050 62.100 -0.024 0.000 1.144 274 T CB -0.420 68.425 68.868 -0.038 0.000 1.140 274 T HN 0.554 nan 8.240 nan 0.000 0.423 275 I N 3.939 124.491 120.570 -0.031 0.000 2.337 275 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 275 I C -0.146 175.962 176.117 -0.016 0.000 1.046 275 I CA -0.698 60.588 61.300 -0.024 0.000 1.324 275 I CB 0.887 38.868 38.000 -0.032 0.000 1.409 275 I HN 0.263 nan 8.210 nan 0.000 0.494 276 L N 5.067 126.285 121.223 -0.008 0.000 2.391 276 L HA 0.768 5.108 4.340 -0.000 0.000 0.266 276 L C -0.741 176.128 176.870 -0.002 0.000 1.035 276 L CA -0.844 53.994 54.840 -0.003 0.000 0.877 276 L CB 1.120 43.180 42.059 0.002 0.000 1.504 276 L HN 0.400 nan 8.230 nan 0.000 0.503 277 D N 0.000 120.401 120.400 0.002 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 0.002 0.000 0.868 277 D CB 0.000 40.801 40.800 0.002 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683