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 3oa3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSLNNEEWD LLISGKKATL QYPIPLLCYP APEVVSIAQI IDHTQLSLSA DATA SEQUENCE TGSQIDVLCA EAKEYGFATV CVRPDYVSRA VQYLQGTQVG VTCVIGFHEG DATA SEQUENCE TYSTDQKVSE AKRAMQNGAS ELDMVMNYPW LSEKRYTDVF QDIRAVRLAA DATA SEQUENCE KDAILKVILE TSQLTADEII AGCVLSSLAG ADYVKTSTGF NGPGASIENV DATA SEQUENCE SLMSAVCDSL QSETRVKASG GIRTIEDCVK MVRAGAERLG ASAGVKIVNE DATA SEQUENCE TRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.106 176.300 -0.323 0.000 1.140 1 M CA 0.000 55.123 55.300 -0.295 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 S N 0.232 115.911 115.700 -0.034 0.000 2.442 2 S HA -0.060 4.411 4.470 0.001 0.000 0.236 2 S C 2.021 176.619 174.600 -0.004 0.000 1.007 2 S CA 1.859 60.114 58.200 0.092 0.000 0.965 2 S CB -0.703 62.632 63.200 0.225 0.000 0.773 2 S HN 1.303 nan 8.310 nan 0.000 0.504 3 S N 0.830 116.476 115.700 -0.090 0.000 2.428 3 S HA 0.193 4.663 4.470 0.001 0.000 0.230 3 S C 0.670 175.181 174.600 -0.148 0.000 1.014 3 S CA -0.045 58.096 58.200 -0.098 0.000 0.957 3 S CB -0.659 62.476 63.200 -0.109 0.000 0.784 3 S HN 0.537 nan 8.310 nan 0.000 0.499 4 L N 3.421 124.466 121.223 -0.297 0.000 2.416 4 L HA 0.221 4.561 4.340 0.001 0.000 0.272 4 L C 0.468 177.244 176.870 -0.155 0.000 1.161 4 L CA -0.700 53.897 54.840 -0.406 0.000 0.845 4 L CB 0.100 41.533 42.059 -1.043 0.000 1.119 4 L HN 0.411 nan 8.230 nan 0.000 0.464 5 N N 2.059 120.713 118.700 -0.076 0.000 2.364 5 N HA 0.066 4.807 4.740 0.001 0.000 0.264 5 N C 0.472 176.083 175.510 0.168 0.000 1.263 5 N CA -0.551 52.530 53.050 0.051 0.000 0.959 5 N CB 0.273 38.771 38.487 0.019 0.000 1.204 5 N HN 0.348 nan 8.380 nan 0.000 0.550 6 N N -0.280 118.535 118.700 0.192 0.000 2.166 6 N HA -0.182 4.558 4.740 0.001 0.000 0.186 6 N C 1.126 176.797 175.510 0.270 0.000 1.019 6 N CA 0.990 54.206 53.050 0.276 0.000 0.856 6 N CB -0.344 38.208 38.487 0.109 0.000 0.993 6 N HN 0.807 nan 8.380 nan 0.000 0.426 7 E N 1.066 121.349 120.200 0.139 0.000 2.072 7 E HA -0.152 4.198 4.350 0.001 0.000 0.191 7 E C 1.336 177.992 176.600 0.094 0.000 0.985 7 E CA 0.931 57.395 56.400 0.107 0.000 0.801 7 E CB 0.122 29.852 29.700 0.050 0.000 0.750 7 E HN 0.414 nan 8.360 nan 0.000 0.452 8 E N -0.369 119.852 120.200 0.035 0.000 2.077 8 E HA -0.190 4.160 4.350 0.001 0.000 0.193 8 E C 1.765 178.328 176.600 -0.062 0.000 0.989 8 E CA 1.147 57.509 56.400 -0.063 0.000 0.800 8 E CB -0.223 29.372 29.700 -0.174 0.000 0.746 8 E HN 0.437 nan 8.360 nan 0.000 0.452 9 W N 1.369 122.671 121.300 0.004 0.000 2.338 9 W HA -0.205 4.456 4.660 0.000 0.000 0.304 9 W C 2.164 178.660 176.519 -0.039 0.000 1.212 9 W CA 1.058 58.376 57.345 -0.045 0.000 1.264 9 W CB -0.179 29.267 29.460 -0.024 0.000 1.142 9 W HN 0.141 nan 8.180 nan 0.000 0.512 10 D N 0.063 120.675 120.400 0.353 0.000 2.123 10 D HA -0.190 4.450 4.640 0.001 0.000 0.196 10 D C 2.021 178.411 176.300 0.149 0.000 0.992 10 D CA 1.525 55.699 54.000 0.290 0.000 0.833 10 D CB -0.345 40.638 40.800 0.306 0.000 0.954 10 D HN 0.053 nan 8.370 nan 0.000 0.455 11 L N -0.298 120.986 121.223 0.100 0.000 2.056 11 L HA -0.110 4.230 4.340 0.001 0.000 0.207 11 L C 2.400 179.290 176.870 0.033 0.000 1.078 11 L CA 0.435 55.305 54.840 0.049 0.000 0.749 11 L CB -0.463 41.606 42.059 0.018 0.000 0.901 11 L HN 0.179 nan 8.230 nan 0.000 0.433 12 L N 0.159 121.394 121.223 0.021 0.000 2.017 12 L HA -0.187 4.153 4.340 0.001 0.000 0.208 12 L C 2.336 179.239 176.870 0.054 0.000 1.073 12 L CA 1.759 56.606 54.840 0.011 0.000 0.745 12 L CB -0.321 41.714 42.059 -0.040 0.000 0.894 12 L HN 0.077 nan 8.230 nan 0.000 0.432 13 I N -0.692 119.924 120.570 0.077 0.000 2.226 13 I HA -0.310 3.860 4.170 0.001 0.000 0.245 13 I C 2.569 178.721 176.117 0.058 0.000 1.100 13 I CA 1.490 62.822 61.300 0.053 0.000 1.374 13 I CB -0.567 37.425 38.000 -0.014 0.000 1.057 13 I HN 0.450 nan 8.210 nan 0.000 0.413 14 S N 0.814 116.552 115.700 0.064 0.000 2.402 14 S HA -0.093 4.377 4.470 0.001 0.000 0.229 14 S C 2.193 176.826 174.600 0.054 0.000 1.021 14 S CA 0.956 59.194 58.200 0.063 0.000 0.974 14 S CB -1.276 61.960 63.200 0.061 0.000 0.800 14 S HN 0.484 nan 8.310 nan 0.000 0.484 15 G N 2.451 111.278 108.800 0.044 0.000 2.418 15 G HA2 -0.157 3.803 3.960 0.001 0.000 0.217 15 G HA3 -0.157 3.803 3.960 0.001 0.000 0.217 15 G C 1.592 176.518 174.900 0.043 0.000 1.158 15 G CA 0.719 45.841 45.100 0.036 0.000 0.771 15 G HN 0.419 nan 8.290 nan 0.000 0.545 16 K N 0.696 121.124 120.400 0.047 0.000 2.057 16 K HA -0.029 4.292 4.320 0.001 0.000 0.206 16 K C 2.261 178.900 176.600 0.064 0.000 1.050 16 K CA 1.073 57.390 56.287 0.050 0.000 0.935 16 K CB -0.427 32.104 32.500 0.050 0.000 0.715 16 K HN 0.398 nan 8.250 nan 0.000 0.439 17 K N 1.116 121.565 120.400 0.082 0.000 2.103 17 K HA -0.104 4.216 4.320 0.001 0.000 0.207 17 K C 1.956 178.646 176.600 0.151 0.000 1.048 17 K CA 1.333 57.697 56.287 0.129 0.000 0.930 17 K CB -0.102 32.479 32.500 0.134 0.000 0.716 17 K HN 0.087 nan 8.250 nan 0.000 0.444 18 A N 0.002 122.883 122.820 0.102 0.000 2.125 18 A HA -0.113 4.208 4.320 0.001 0.000 0.219 18 A C 2.012 179.646 177.584 0.085 0.000 1.156 18 A CA 1.939 54.031 52.037 0.091 0.000 0.671 18 A CB -0.597 18.437 19.000 0.058 0.000 0.794 18 A HN 0.435 nan 8.150 nan 0.000 0.459 19 T N -0.565 114.030 114.554 0.069 0.000 3.081 19 T HA 0.309 4.659 4.350 0.001 0.000 0.250 19 T C 0.442 175.162 174.700 0.034 0.000 1.100 19 T CA -0.202 61.925 62.100 0.046 0.000 1.038 19 T CB -0.572 68.314 68.868 0.030 0.000 0.962 19 T HN 0.317 nan 8.240 nan 0.000 0.516 20 L N 2.379 123.627 121.223 0.043 0.000 2.397 20 L HA 0.442 4.783 4.340 0.001 0.000 0.271 20 L C 0.336 177.168 176.870 -0.064 0.000 1.148 20 L CA -0.730 54.077 54.840 -0.055 0.000 0.825 20 L CB 0.677 42.638 42.059 -0.164 0.000 1.117 20 L HN 0.089 nan 8.230 nan 0.000 0.456 21 Q N 2.071 121.793 119.800 -0.131 0.000 2.295 21 Q HA 0.228 4.568 4.340 0.001 0.000 0.259 21 Q C -1.733 174.145 176.000 -0.203 0.000 0.976 21 Q CA 0.348 56.099 55.803 -0.086 0.000 0.923 21 Q CB 0.497 29.197 28.738 -0.064 0.000 1.185 21 Q HN 0.306 nan 8.270 nan 0.000 0.410 22 Y N 4.167 124.473 120.300 0.011 0.000 2.429 22 Y HA 0.483 5.033 4.550 0.001 0.000 0.342 22 Y C -1.651 174.255 175.900 0.009 0.000 1.004 22 Y CA -2.236 55.871 58.100 0.012 0.000 1.075 22 Y CB 1.181 39.649 38.460 0.013 0.000 1.214 22 Y HN 0.682 nan 8.280 nan 0.000 0.455 23 P HA 0.168 nan 4.420 nan 0.000 0.269 23 P C -0.454 176.850 177.300 0.006 0.000 1.209 23 P CA -0.126 63.066 63.100 0.152 0.000 0.776 23 P CB 0.817 32.577 31.700 0.099 0.000 0.876 24 I N 3.703 124.230 120.570 -0.070 0.000 2.741 24 I HA -0.024 4.147 4.170 0.001 0.000 0.288 24 I C -1.722 174.358 176.117 -0.061 0.000 1.192 24 I CA -1.205 60.004 61.300 -0.152 0.000 1.426 24 I CB -0.609 37.302 38.000 -0.148 0.000 1.367 24 I HN 0.204 nan 8.210 nan 0.000 0.563 25 P HA 0.247 nan 4.420 nan 0.000 0.271 25 P C -0.848 176.442 177.300 -0.016 0.000 1.220 25 P CA -0.077 63.001 63.100 -0.037 0.000 0.768 25 P CB 0.531 32.200 31.700 -0.052 0.000 0.848 26 L N 4.392 125.614 121.223 -0.002 0.000 2.325 26 L HA 0.423 4.763 4.340 0.001 0.000 0.278 26 L C 0.578 177.463 176.870 0.024 0.000 1.023 26 L CA -0.982 53.869 54.840 0.018 0.000 0.811 26 L CB 0.732 42.803 42.059 0.019 0.000 1.249 26 L HN 0.360 nan 8.230 nan 0.000 0.431 27 L N 1.448 122.705 121.223 0.056 0.000 3.548 27 L HA -0.253 4.088 4.340 0.001 0.000 0.443 27 L C 0.948 177.846 176.870 0.047 0.000 1.286 27 L CA -0.303 54.578 54.840 0.068 0.000 0.863 27 L CB -1.944 40.141 42.059 0.043 0.000 1.734 27 L HN 0.817 nan 8.230 nan 0.000 0.873 28 C N -1.044 118.274 119.300 0.030 0.000 2.468 28 C HA 0.042 4.502 4.460 0.001 0.000 0.277 28 C C 1.315 176.159 174.990 -0.244 0.000 1.400 28 C CA 0.429 59.346 59.018 -0.169 0.000 1.770 28 C CB -0.768 26.756 27.740 -0.359 0.000 1.905 28 C HN 0.471 nan 8.230 nan 0.000 0.519 29 Y N 1.052 121.353 120.300 0.001 0.000 2.453 29 Y HA 0.441 4.991 4.550 0.001 0.000 0.326 29 Y C -1.860 174.044 175.900 0.006 0.000 1.186 29 Y CA -2.674 55.428 58.100 0.004 0.000 1.200 29 Y CB 0.012 38.476 38.460 0.006 0.000 1.247 29 Y HN -0.039 nan 8.280 nan 0.000 0.482 30 P HA 0.156 nan 4.420 nan 0.000 0.272 30 P C -0.837 176.515 177.300 0.087 0.000 1.230 30 P CA -0.420 62.736 63.100 0.093 0.000 0.788 30 P CB 0.549 32.292 31.700 0.072 0.000 0.949 31 A N 3.454 126.309 122.820 0.059 0.000 2.483 31 A HA 0.393 4.713 4.320 0.001 0.000 0.238 31 A C -1.650 175.960 177.584 0.043 0.000 1.070 31 A CA -0.700 51.366 52.037 0.047 0.000 0.770 31 A CB -1.420 17.601 19.000 0.036 0.000 1.008 31 A HN 0.491 nan 8.150 nan 0.000 0.497 32 P HA 0.191 nan 4.420 nan 0.000 0.276 32 P C -0.579 176.739 177.300 0.031 0.000 1.252 32 P CA -0.536 62.585 63.100 0.035 0.000 0.802 32 P CB 0.563 32.283 31.700 0.032 0.000 1.035 33 E N 0.667 120.885 120.200 0.030 0.000 2.104 33 E HA 0.087 4.437 4.350 0.001 0.000 0.278 33 E C 1.197 177.814 176.600 0.028 0.000 1.127 33 E CA -0.494 55.922 56.400 0.026 0.000 0.897 33 E CB 0.376 30.090 29.700 0.024 0.000 1.043 33 E HN 0.268 nan 8.360 nan 0.000 0.410 34 V N 2.844 122.774 119.914 0.027 0.000 2.490 34 V HA -0.211 3.909 4.120 0.001 0.000 0.250 34 V C 1.962 178.075 176.094 0.032 0.000 1.061 34 V CA 1.723 64.041 62.300 0.029 0.000 1.064 34 V CB -1.057 30.781 31.823 0.026 0.000 0.670 34 V HN 0.632 nan 8.190 nan 0.000 0.461 35 V N 0.711 120.641 119.914 0.027 0.000 2.720 35 V HA -0.081 4.039 4.120 0.001 0.000 0.256 35 V C 2.124 178.234 176.094 0.027 0.000 1.082 35 V CA 1.989 64.304 62.300 0.026 0.000 1.101 35 V CB -1.309 30.524 31.823 0.017 0.000 0.693 35 V HN 0.816 nan 8.190 nan 0.000 0.479 36 S N -1.292 114.426 115.700 0.029 0.000 2.601 36 S HA 0.324 4.794 4.470 0.001 0.000 0.244 36 S C 1.234 175.862 174.600 0.046 0.000 1.001 36 S CA 0.141 58.359 58.200 0.030 0.000 0.984 36 S CB 0.066 63.280 63.200 0.023 0.000 0.842 36 S HN 0.399 nan 8.310 nan 0.000 0.474 37 I N 2.450 123.053 120.570 0.056 0.000 2.423 37 I HA -0.087 4.083 4.170 0.001 0.000 0.254 37 I C 2.434 178.619 176.117 0.113 0.000 1.151 37 I CA 1.138 62.480 61.300 0.071 0.000 1.421 37 I CB -0.514 37.524 38.000 0.063 0.000 1.079 37 I HN 0.454 nan 8.210 nan 0.000 0.431 38 A N 0.258 123.159 122.820 0.135 0.000 1.978 38 A HA -0.304 4.016 4.320 0.001 0.000 0.220 38 A C 2.197 179.914 177.584 0.221 0.000 1.170 38 A CA 1.918 54.097 52.037 0.237 0.000 0.636 38 A CB -0.905 18.095 19.000 0.000 0.000 0.810 38 A HN 0.751 nan 8.150 nan 0.000 0.448 39 Q N 0.111 119.978 119.800 0.111 0.000 2.500 39 Q HA 0.022 4.362 4.340 0.001 0.000 0.213 39 Q C 1.406 177.459 176.000 0.088 0.000 0.974 39 Q CA 1.381 57.237 55.803 0.089 0.000 0.918 39 Q CB -0.641 28.129 28.738 0.053 0.000 0.980 39 Q HN 0.869 nan 8.270 nan 0.000 0.505 40 I N -3.036 117.586 120.570 0.087 0.000 4.025 40 I HA 0.400 4.570 4.170 0.001 0.000 0.336 40 I C -0.093 176.045 176.117 0.035 0.000 1.390 40 I CA -0.675 60.659 61.300 0.058 0.000 1.099 40 I CB 0.437 38.465 38.000 0.047 0.000 1.049 40 I HN -0.041 nan 8.210 nan 0.000 0.394 41 I N 2.450 123.059 120.570 0.065 0.000 2.336 41 I HA 0.285 4.455 4.170 0.001 0.000 0.292 41 I C -0.702 175.383 176.117 -0.054 0.000 0.991 41 I CA -0.369 60.916 61.300 -0.026 0.000 1.227 41 I CB 1.115 39.052 38.000 -0.105 0.000 1.366 41 I HN 0.028 nan 8.210 nan 0.000 0.466 42 D N 4.766 125.107 120.400 -0.099 0.000 2.380 42 D HA 0.113 4.754 4.640 0.001 0.000 0.230 42 D C -0.218 175.999 176.300 -0.138 0.000 1.154 42 D CA -0.114 53.830 54.000 -0.095 0.000 0.859 42 D CB 0.485 41.220 40.800 -0.108 0.000 1.045 42 D HN 0.331 nan 8.370 nan 0.000 0.495 43 H N 1.432 120.330 119.070 -0.287 0.000 2.864 43 H HA 0.277 4.834 4.556 0.000 0.000 0.281 43 H C -0.625 174.571 175.328 -0.221 0.000 1.093 43 H CA 0.049 55.861 56.048 -0.394 0.000 1.453 43 H CB 0.235 29.727 29.762 -0.450 0.000 1.462 43 H HN 0.029 nan 8.280 nan 0.000 0.480 44 T N 5.133 119.471 114.554 -0.359 0.000 2.829 44 T HA 0.308 4.658 4.350 0.001 0.000 0.280 44 T C -0.724 173.812 174.700 -0.274 0.000 0.999 44 T CA -0.782 61.162 62.100 -0.261 0.000 0.983 44 T CB 1.388 70.160 68.868 -0.160 0.000 0.968 44 T HN 0.532 nan 8.240 nan 0.000 0.446 45 Q N 2.852 122.526 119.800 -0.209 0.000 2.350 45 Q HA 0.467 4.808 4.340 0.001 0.000 0.255 45 Q C -1.096 174.862 176.000 -0.070 0.000 0.951 45 Q CA -0.269 55.447 55.803 -0.146 0.000 0.751 45 Q CB 0.542 29.166 28.738 -0.189 0.000 1.296 45 Q HN 0.662 nan 8.270 nan 0.000 0.453 46 L N 1.721 122.955 121.223 0.017 0.000 3.016 46 L HA 0.325 4.665 4.340 0.001 0.000 0.267 46 L C 0.267 177.281 176.870 0.240 0.000 1.182 46 L CA -0.228 54.654 54.840 0.071 0.000 0.997 46 L CB 0.670 42.726 42.059 -0.005 0.000 1.354 46 L HN 0.637 nan 8.230 nan 0.000 0.569 47 S N -0.003 115.823 115.700 0.209 0.000 2.549 47 S HA 0.122 4.593 4.470 0.001 0.000 0.286 47 S C 1.357 176.069 174.600 0.187 0.000 1.314 47 S CA -0.468 57.866 58.200 0.223 0.000 1.062 47 S CB 0.863 64.125 63.200 0.103 0.000 0.865 47 S HN 0.239 nan 8.310 nan 0.000 0.498 48 L N 2.609 123.952 121.223 0.201 0.000 2.079 48 L HA -0.137 4.203 4.340 0.001 0.000 0.210 48 L C 2.894 179.832 176.870 0.113 0.000 1.081 48 L CA 1.652 56.577 54.840 0.143 0.000 0.752 48 L CB -1.003 41.138 42.059 0.135 0.000 0.896 48 L HN 0.984 nan 8.230 nan 0.000 0.433 49 S N -0.091 115.668 115.700 0.099 0.000 2.515 49 S HA 0.107 4.577 4.470 0.001 0.000 0.231 49 S C 1.147 175.797 174.600 0.083 0.000 0.987 49 S CA 0.114 58.360 58.200 0.077 0.000 0.936 49 S CB -0.439 62.792 63.200 0.053 0.000 0.766 49 S HN 0.263 nan 8.310 nan 0.000 0.528 50 A N 2.856 125.736 122.820 0.100 0.000 2.548 50 A HA 0.440 4.761 4.320 0.001 0.000 0.247 50 A C 0.907 178.560 177.584 0.115 0.000 1.067 50 A CA 0.234 52.312 52.037 0.069 0.000 0.757 50 A CB -0.351 18.673 19.000 0.040 0.000 0.996 50 A HN 0.644 nan 8.150 nan 0.000 0.504 51 T N 0.457 115.031 114.554 0.034 0.000 2.881 51 T HA 0.509 4.860 4.350 0.001 0.000 0.278 51 T C 1.529 176.191 174.700 -0.063 0.000 0.982 51 T CA -0.076 62.059 62.100 0.060 0.000 0.989 51 T CB 1.269 70.155 68.868 0.030 0.000 1.058 51 T HN 0.944 nan 8.240 nan 0.000 0.529 52 G N 0.544 109.360 108.800 0.027 0.000 2.469 52 G HA2 -0.206 3.754 3.960 0.001 0.000 0.219 52 G HA3 -0.206 3.754 3.960 0.001 0.000 0.219 52 G C 1.718 176.548 174.900 -0.117 0.000 1.150 52 G CA 0.926 45.991 45.100 -0.059 0.000 0.763 52 G HN 0.705 nan 8.290 nan 0.000 0.561 53 S N 0.253 115.919 115.700 -0.058 0.000 2.382 53 S HA -0.140 4.331 4.470 0.001 0.000 0.228 53 S C 2.366 176.906 174.600 -0.099 0.000 1.027 53 S CA 1.431 59.598 58.200 -0.055 0.000 0.991 53 S CB -0.239 62.950 63.200 -0.020 0.000 0.823 53 S HN 0.554 nan 8.310 nan 0.000 0.469 54 Q N 0.190 119.917 119.800 -0.121 0.000 2.079 54 Q HA -0.040 4.301 4.340 0.001 0.000 0.200 54 Q C 2.013 177.882 176.000 -0.219 0.000 0.974 54 Q CA 0.967 56.685 55.803 -0.141 0.000 0.840 54 Q CB -0.214 28.452 28.738 -0.119 0.000 0.898 54 Q HN 0.438 nan 8.270 nan 0.000 0.430 55 I N 1.382 121.753 120.570 -0.332 0.000 2.286 55 I HA -0.234 3.936 4.170 0.001 0.000 0.248 55 I C 1.557 177.466 176.117 -0.348 0.000 1.115 55 I CA 1.296 62.354 61.300 -0.404 0.000 1.392 55 I CB -1.123 36.468 38.000 -0.683 0.000 1.065 55 I HN 0.187 nan 8.210 nan 0.000 0.418 56 D N 0.945 121.163 120.400 -0.304 0.000 2.123 56 D HA -0.127 4.513 4.640 0.001 0.000 0.196 56 D C 2.450 178.509 176.300 -0.403 0.000 0.992 56 D CA 0.997 54.760 54.000 -0.395 0.000 0.833 56 D CB -0.259 40.463 40.800 -0.130 0.000 0.954 56 D HN 0.145 nan 8.370 nan 0.000 0.455 57 V N 0.988 120.780 119.914 -0.204 0.000 2.343 57 V HA -0.209 3.911 4.120 0.001 0.000 0.247 57 V C 2.527 178.572 176.094 -0.082 0.000 1.051 57 V CA 1.009 63.245 62.300 -0.107 0.000 1.036 57 V CB -0.494 31.299 31.823 -0.049 0.000 0.654 57 V HN 0.123 nan 8.190 nan 0.000 0.451 58 L N -0.064 121.084 121.223 -0.125 0.000 2.013 58 L HA -0.235 4.105 4.340 0.001 0.000 0.212 58 L C 2.429 179.302 176.870 0.004 0.000 1.073 58 L CA 2.423 57.219 54.840 -0.073 0.000 0.753 58 L CB -0.701 41.228 42.059 -0.217 0.000 0.890 58 L HN 0.378 nan 8.230 nan 0.000 0.432 59 C N -0.822 118.355 119.300 -0.206 0.000 2.446 59 C HA -0.077 4.383 4.460 0.001 0.000 0.277 59 C C 3.004 177.929 174.990 -0.109 0.000 1.275 59 C CA 0.510 59.389 59.018 -0.233 0.000 1.727 59 C CB -1.616 25.775 27.740 -0.581 0.000 2.010 59 C HN 0.732 nan 8.230 nan 0.000 0.486 60 A N 0.735 123.448 122.820 -0.178 0.000 1.902 60 A HA -0.224 4.097 4.320 0.001 0.000 0.217 60 A C 1.988 179.646 177.584 0.122 0.000 1.181 60 A CA 1.843 53.932 52.037 0.087 0.000 0.623 60 A CB -0.580 18.478 19.000 0.097 0.000 0.818 60 A HN 0.715 nan 8.150 nan 0.000 0.443 61 E N -0.318 119.975 120.200 0.154 0.000 2.077 61 E HA -0.100 4.250 4.350 0.001 0.000 0.193 61 E C 2.308 179.041 176.600 0.221 0.000 0.989 61 E CA 0.962 57.512 56.400 0.250 0.000 0.800 61 E CB -0.287 29.607 29.700 0.325 0.000 0.746 61 E HN 0.629 nan 8.360 nan 0.000 0.452 62 A N 1.604 124.582 122.820 0.263 0.000 1.898 62 A HA -0.224 4.096 4.320 0.001 0.000 0.216 62 A C 2.060 179.688 177.584 0.074 0.000 1.181 62 A CA 1.599 53.788 52.037 0.254 0.000 0.620 62 A CB -0.357 18.845 19.000 0.337 0.000 0.819 62 A HN 0.066 nan 8.150 nan 0.000 0.442 63 K N -0.172 120.284 120.400 0.093 0.000 2.057 63 K HA -0.215 4.105 4.320 0.001 0.000 0.207 63 K C 2.114 178.698 176.600 -0.025 0.000 1.049 63 K CA 1.715 58.035 56.287 0.054 0.000 0.931 63 K CB -0.167 32.401 32.500 0.112 0.000 0.714 63 K HN 0.658 nan 8.250 nan 0.000 0.440 64 E N -0.619 119.556 120.200 -0.042 0.000 2.028 64 E HA -0.205 4.145 4.350 0.001 0.000 0.191 64 E C 1.543 177.947 176.600 -0.325 0.000 0.988 64 E CA 1.303 57.604 56.400 -0.166 0.000 0.799 64 E CB -0.111 29.492 29.700 -0.161 0.000 0.755 64 E HN 0.434 nan 8.360 nan 0.000 0.447 65 Y N -0.438 119.640 120.300 -0.371 0.000 2.517 65 Y HA 0.199 4.750 4.550 0.000 0.000 0.281 65 Y C 1.350 176.916 175.900 -0.555 0.000 1.125 65 Y CA 0.731 58.482 58.100 -0.581 0.000 1.283 65 Y CB 0.758 38.548 38.460 -1.116 0.000 1.042 65 Y HN 0.292 nan 8.280 nan 0.000 0.547 66 G N 0.425 109.052 108.800 -0.288 0.000 2.272 66 G HA2 -0.298 3.663 3.960 0.001 0.000 0.280 66 G HA3 -0.298 3.663 3.960 0.001 0.000 0.280 66 G C -0.250 174.578 174.900 -0.119 0.000 1.067 66 G CA -0.372 44.630 45.100 -0.163 0.000 0.902 66 G HN 0.111 nan 8.290 nan 0.000 0.500 67 F N -0.288 119.674 119.950 0.022 0.000 2.490 67 F HA 0.487 5.014 4.527 0.000 0.000 0.336 67 F C 1.864 177.669 175.800 0.009 0.000 1.178 67 F CA -0.035 57.962 58.000 -0.005 0.000 1.301 67 F CB 0.317 39.291 39.000 -0.044 0.000 1.175 67 F HN 0.210 nan 8.300 nan 0.000 0.593 68 A N 1.070 124.019 122.820 0.214 0.000 1.865 68 A HA 0.005 4.325 4.320 0.001 0.000 0.217 68 A C 0.993 178.631 177.584 0.090 0.000 1.191 68 A CA 2.127 54.229 52.037 0.109 0.000 0.623 68 A CB -0.823 18.215 19.000 0.064 0.000 0.826 68 A HN 0.808 nan 8.150 nan 0.000 0.444 69 T N -4.289 110.320 114.554 0.091 0.000 2.816 69 T HA 0.537 4.887 4.350 0.001 0.000 0.299 69 T C -0.540 174.208 174.700 0.081 0.000 1.230 69 T CA -0.208 61.930 62.100 0.063 0.000 1.007 69 T CB 1.127 69.999 68.868 0.007 0.000 1.289 69 T HN 1.044 nan 8.240 nan 0.000 0.508 70 V N -1.295 118.653 119.914 0.057 0.000 2.617 70 V HA 0.780 4.900 4.120 0.001 0.000 0.298 70 V C -0.211 175.856 176.094 -0.045 0.000 1.048 70 V CA -0.811 61.498 62.300 0.015 0.000 0.964 70 V CB 0.658 32.484 31.823 0.006 0.000 1.004 70 V HN 1.163 nan 8.190 nan 0.000 0.466 71 C N 4.855 124.097 119.300 -0.095 0.000 2.301 71 C HA 0.858 5.318 4.460 0.001 0.000 0.323 71 C C 0.158 175.061 174.990 -0.144 0.000 1.265 71 C CA -0.085 58.859 59.018 -0.124 0.000 1.503 71 C CB 0.124 27.776 27.740 -0.145 0.000 2.195 71 C HN 1.120 nan 8.230 nan 0.000 0.477 72 V N 2.207 122.044 119.914 -0.128 0.000 3.181 72 V HA 0.696 4.816 4.120 0.001 0.000 0.308 72 V C -0.603 175.425 176.094 -0.111 0.000 1.214 72 V CA -1.136 61.110 62.300 -0.090 0.000 1.053 72 V CB 1.420 33.236 31.823 -0.012 0.000 1.069 72 V HN 0.782 nan 8.190 nan 0.000 0.441 73 R N 1.144 121.612 120.500 -0.054 0.000 2.615 73 R HA 0.373 4.714 4.340 0.001 0.000 0.270 73 R C -1.778 174.479 176.300 -0.072 0.000 1.081 73 R CA -1.242 54.799 56.100 -0.097 0.000 1.154 73 R CB 0.631 30.885 30.300 -0.078 0.000 1.063 73 R HN 0.554 nan 8.270 nan 0.000 0.519 74 P HA -0.206 nan 4.420 nan 0.000 0.216 74 P C 0.156 177.401 177.300 -0.092 0.000 1.154 74 P CA 1.421 64.467 63.100 -0.090 0.000 0.865 74 P CB 0.184 31.821 31.700 -0.104 0.000 0.789 75 D N -2.908 117.397 120.400 -0.157 0.000 2.378 75 D HA -0.076 4.565 4.640 0.001 0.000 0.227 75 D C 0.769 176.919 176.300 -0.249 0.000 1.012 75 D CA 0.862 54.726 54.000 -0.227 0.000 0.905 75 D CB -0.195 40.416 40.800 -0.315 0.000 0.895 75 D HN 0.297 nan 8.370 nan 0.000 0.532 76 Y N -0.672 119.602 120.300 -0.043 0.000 2.481 76 Y HA 0.109 4.659 4.550 0.000 0.000 0.247 76 Y C 2.005 177.885 175.900 -0.033 0.000 1.151 76 Y CA -0.387 57.691 58.100 -0.037 0.000 1.238 76 Y CB 0.063 38.493 38.460 -0.049 0.000 1.179 76 Y HN -0.212 nan 8.280 nan 0.000 0.524 77 V N -0.972 118.993 119.914 0.085 0.000 2.255 77 V HA -0.304 3.816 4.120 0.001 0.000 0.247 77 V C 2.449 178.575 176.094 0.052 0.000 1.051 77 V CA 2.400 64.728 62.300 0.046 0.000 1.018 77 V CB -0.758 31.070 31.823 0.008 0.000 0.641 77 V HN 0.377 nan 8.190 nan 0.000 0.445 78 S N -0.921 114.809 115.700 0.049 0.000 2.368 78 S HA -0.236 4.234 4.470 0.001 0.000 0.225 78 S C 2.215 176.858 174.600 0.072 0.000 1.030 78 S CA 1.860 60.089 58.200 0.049 0.000 0.999 78 S CB -0.328 62.892 63.200 0.034 0.000 0.844 78 S HN 0.527 nan 8.310 nan 0.000 0.459 79 R N 0.425 120.986 120.500 0.101 0.000 2.083 79 R HA -0.082 4.258 4.340 0.001 0.000 0.237 79 R C 2.344 178.714 176.300 0.117 0.000 1.137 79 R CA 1.516 57.687 56.100 0.118 0.000 0.951 79 R CB -0.595 29.798 30.300 0.155 0.000 0.851 79 R HN 0.433 nan 8.270 nan 0.000 0.434 80 A N 0.124 122.996 122.820 0.087 0.000 1.898 80 A HA -0.078 4.242 4.320 0.001 0.000 0.216 80 A C 2.273 179.918 177.584 0.102 0.000 1.181 80 A CA 1.430 53.509 52.037 0.070 0.000 0.620 80 A CB -0.524 18.489 19.000 0.023 0.000 0.819 80 A HN 0.228 nan 8.150 nan 0.000 0.442 81 V N 0.247 120.207 119.914 0.077 0.000 2.287 81 V HA -0.345 3.775 4.120 0.001 0.000 0.248 81 V C 2.756 178.895 176.094 0.074 0.000 1.053 81 V CA 2.416 64.756 62.300 0.066 0.000 1.027 81 V CB -0.821 31.029 31.823 0.044 0.000 0.646 81 V HN 0.784 nan 8.190 nan 0.000 0.447 82 Q N -1.051 118.797 119.800 0.079 0.000 2.050 82 Q HA -0.275 4.065 4.340 0.001 0.000 0.202 82 Q C 2.268 178.311 176.000 0.072 0.000 0.980 82 Q CA 2.267 58.108 55.803 0.063 0.000 0.840 82 Q CB -0.299 28.474 28.738 0.059 0.000 0.898 82 Q HN 0.720 nan 8.270 nan 0.000 0.424 83 Y N 0.552 120.860 120.300 0.012 0.000 2.224 83 Y HA -0.146 4.404 4.550 0.001 0.000 0.289 83 Y C 1.471 177.379 175.900 0.013 0.000 1.146 83 Y CA 1.430 59.537 58.100 0.011 0.000 1.182 83 Y CB 0.170 38.635 38.460 0.009 0.000 0.983 83 Y HN 0.124 nan 8.280 nan 0.000 0.524 84 L N 0.549 121.898 121.223 0.210 0.000 2.653 84 L HA 0.060 4.400 4.340 0.001 0.000 0.231 84 L C 0.355 177.264 176.870 0.065 0.000 1.153 84 L CA -0.248 54.681 54.840 0.149 0.000 0.933 84 L CB -0.274 41.870 42.059 0.142 0.000 1.175 84 L HN 0.031 nan 8.230 nan 0.000 0.473 85 Q N 0.840 120.660 119.800 0.033 0.000 2.315 85 Q HA 0.078 4.419 4.340 0.001 0.000 0.289 85 Q C 1.275 177.276 176.000 0.001 0.000 1.044 85 Q CA 1.209 57.019 55.803 0.011 0.000 0.920 85 Q CB 0.778 29.514 28.738 -0.004 0.000 1.214 85 Q HN 0.472 nan 8.270 nan 0.000 0.392 86 G N 1.956 110.758 108.800 0.004 0.000 2.176 86 G HA2 -0.294 3.666 3.960 0.001 0.000 0.253 86 G HA3 -0.294 3.666 3.960 0.001 0.000 0.253 86 G C 0.419 175.322 174.900 0.005 0.000 0.979 86 G CA 0.609 45.709 45.100 -0.000 0.000 0.641 86 G HN 0.797 nan 8.290 nan 0.000 0.530 87 T N -3.068 111.496 114.554 0.016 0.000 2.922 87 T HA 0.662 5.012 4.350 0.001 0.000 0.281 87 T C 0.710 175.425 174.700 0.024 0.000 1.005 87 T CA -0.080 62.032 62.100 0.021 0.000 0.982 87 T CB 1.709 70.600 68.868 0.038 0.000 1.158 87 T HN -0.068 nan 8.240 nan 0.000 0.566 88 Q N 0.212 120.026 119.800 0.024 0.000 2.246 88 Q HA 0.277 4.617 4.340 0.001 0.000 0.202 88 Q C -0.080 175.943 176.000 0.038 0.000 0.883 88 Q CA -0.048 55.771 55.803 0.026 0.000 0.952 88 Q CB 0.145 28.895 28.738 0.019 0.000 1.078 88 Q HN 0.518 nan 8.270 nan 0.000 0.493 89 V N 0.983 120.926 119.914 0.049 0.000 2.432 89 V HA 0.454 4.575 4.120 0.001 0.000 0.271 89 V C 0.904 177.033 176.094 0.058 0.000 1.046 89 V CA -0.493 61.846 62.300 0.065 0.000 0.945 89 V CB 0.989 32.865 31.823 0.089 0.000 0.992 89 V HN 0.210 nan 8.190 nan 0.000 0.471 90 G N 3.561 112.391 108.800 0.050 0.000 2.547 90 G HA2 0.532 4.492 3.960 0.001 0.000 0.291 90 G HA3 0.532 4.492 3.960 0.001 0.000 0.291 90 G C -0.786 174.133 174.900 0.032 0.000 1.211 90 G CA -0.452 44.670 45.100 0.036 0.000 0.950 90 G HN 0.570 nan 8.290 nan 0.000 0.504 91 V N 0.168 120.092 119.914 0.018 0.000 2.444 91 V HA 0.406 4.526 4.120 0.001 0.000 0.294 91 V C -0.051 176.034 176.094 -0.015 0.000 1.022 91 V CA -0.609 61.694 62.300 0.005 0.000 0.850 91 V CB 1.573 33.403 31.823 0.012 0.000 0.992 91 V HN 0.743 nan 8.190 nan 0.000 0.426 92 T N 3.968 118.500 114.554 -0.035 0.000 2.767 92 T HA 0.300 4.651 4.350 0.001 0.000 0.284 92 T C -0.331 174.323 174.700 -0.076 0.000 0.973 92 T CA -0.160 61.905 62.100 -0.058 0.000 0.996 92 T CB 1.018 69.838 68.868 -0.080 0.000 0.927 92 T HN 0.767 nan 8.240 nan 0.000 0.456 93 C N 5.339 124.595 119.300 -0.075 0.000 2.329 93 C HA 0.711 5.172 4.460 0.001 0.000 0.329 93 C C 0.464 175.380 174.990 -0.124 0.000 1.275 93 C CA -0.728 58.233 59.018 -0.095 0.000 1.726 93 C CB -0.826 26.873 27.740 -0.069 0.000 2.291 93 C HN 0.823 nan 8.230 nan 0.000 0.514 94 V N 6.618 126.414 119.914 -0.196 0.000 2.686 94 V HA 0.584 4.704 4.120 0.001 0.000 0.295 94 V C -0.296 175.729 176.094 -0.116 0.000 1.055 94 V CA -0.081 62.088 62.300 -0.220 0.000 1.050 94 V CB 0.826 32.296 31.823 -0.589 0.000 0.984 94 V HN 0.660 nan 8.190 nan 0.000 0.482 95 I N 4.253 124.802 120.570 -0.035 0.000 2.498 95 I HA 0.610 4.780 4.170 0.001 0.000 0.290 95 I C 1.019 177.117 176.117 -0.030 0.000 1.032 95 I CA 0.348 61.617 61.300 -0.052 0.000 1.073 95 I CB 0.700 38.675 38.000 -0.041 0.000 1.251 95 I HN 1.085 nan 8.210 nan 0.000 0.426 96 G N 5.078 113.774 108.800 -0.174 0.000 2.273 96 G HA2 -0.307 3.653 3.960 0.001 0.000 0.280 96 G HA3 -0.307 3.653 3.960 0.001 0.000 0.280 96 G C -0.275 174.610 174.900 -0.024 0.000 1.047 96 G CA 0.128 45.092 45.100 -0.227 0.000 0.869 96 G HN 0.514 nan 8.290 nan 0.000 0.502 97 F N 1.283 121.098 119.950 -0.226 0.000 2.421 97 F HA 0.584 5.112 4.527 0.001 0.000 0.337 97 F C 1.709 177.468 175.800 -0.068 0.000 1.105 97 F CA -0.562 57.378 58.000 -0.099 0.000 1.049 97 F CB 0.816 39.730 39.000 -0.143 0.000 1.139 97 F HN 0.265 nan 8.300 nan 0.000 0.479 98 H N 2.013 120.799 119.070 -0.474 0.000 2.563 98 H HA 0.170 4.726 4.556 0.001 0.000 0.264 98 H C 0.755 175.883 175.328 -0.334 0.000 0.957 98 H CA 0.682 56.114 56.048 -1.028 0.000 1.173 98 H CB -0.041 29.003 29.762 -1.197 0.000 1.420 98 H HN 0.617 nan 8.280 nan 0.000 0.551 99 E N 1.240 121.111 120.200 -0.549 0.000 2.152 99 E HA 0.043 4.393 4.350 0.001 0.000 0.192 99 E C 1.870 178.327 176.600 -0.238 0.000 0.983 99 E CA 1.310 57.451 56.400 -0.432 0.000 0.818 99 E CB -0.208 29.159 29.700 -0.555 0.000 0.758 99 E HN 0.708 nan 8.360 nan 0.000 0.467 100 G N -0.024 108.724 108.800 -0.088 0.000 2.212 100 G HA2 -0.366 3.594 3.960 0.001 0.000 0.266 100 G HA3 -0.366 3.594 3.960 0.001 0.000 0.266 100 G C 1.266 176.001 174.900 -0.274 0.000 0.978 100 G CA 1.100 46.135 45.100 -0.109 0.000 0.632 100 G HN 0.448 nan 8.290 nan 0.000 0.537 101 T N -2.107 112.205 114.554 -0.403 0.000 3.086 101 T HA 0.435 4.785 4.350 0.001 0.000 0.250 101 T C 0.989 175.433 174.700 -0.427 0.000 1.074 101 T CA -0.022 61.765 62.100 -0.521 0.000 0.988 101 T CB 0.038 68.580 68.868 -0.543 0.000 0.988 101 T HN 0.381 nan 8.240 nan 0.000 0.530 102 Y N 3.937 124.091 120.300 -0.244 0.000 2.805 102 Y HA 0.186 4.736 4.550 0.001 0.000 0.337 102 Y C 1.509 177.322 175.900 -0.146 0.000 1.252 102 Y CA -0.253 57.750 58.100 -0.162 0.000 1.515 102 Y CB 0.086 38.473 38.460 -0.121 0.000 1.305 102 Y HN 0.285 nan 8.280 nan 0.000 0.600 103 S N 0.690 116.421 115.700 0.052 0.000 2.569 103 S HA -0.046 4.425 4.470 0.001 0.000 0.274 103 S C 1.157 175.802 174.600 0.074 0.000 1.353 103 S CA -0.150 58.084 58.200 0.057 0.000 1.023 103 S CB 0.847 64.087 63.200 0.067 0.000 0.876 103 S HN 0.766 nan 8.310 nan 0.000 0.540 104 T N 1.648 116.265 114.554 0.104 0.000 2.699 104 T HA -0.145 4.205 4.350 0.001 0.000 0.268 104 T C 1.207 175.941 174.700 0.057 0.000 1.036 104 T CA 1.859 64.013 62.100 0.090 0.000 1.147 104 T CB -0.665 68.276 68.868 0.122 0.000 0.862 104 T HN 0.701 nan 8.240 nan 0.000 0.446 105 D N 1.207 121.641 120.400 0.057 0.000 2.123 105 D HA -0.103 4.537 4.640 0.001 0.000 0.196 105 D C 2.358 178.673 176.300 0.025 0.000 0.992 105 D CA 1.153 55.176 54.000 0.037 0.000 0.833 105 D CB -0.271 40.551 40.800 0.037 0.000 0.954 105 D HN 0.519 nan 8.370 nan 0.000 0.455 106 Q N 0.396 120.216 119.800 0.033 0.000 2.079 106 Q HA -0.080 4.261 4.340 0.001 0.000 0.200 106 Q C 2.174 178.161 176.000 -0.021 0.000 0.974 106 Q CA 0.933 56.745 55.803 0.015 0.000 0.840 106 Q CB 0.059 28.830 28.738 0.055 0.000 0.898 106 Q HN 0.250 nan 8.270 nan 0.000 0.430 107 K N 0.072 120.467 120.400 -0.009 0.000 2.063 107 K HA -0.133 4.188 4.320 0.001 0.000 0.208 107 K C 2.101 178.686 176.600 -0.026 0.000 1.048 107 K CA 1.371 57.639 56.287 -0.031 0.000 0.928 107 K CB -0.149 32.348 32.500 -0.005 0.000 0.713 107 K HN 0.031 nan 8.250 nan 0.000 0.442 108 V N 1.170 121.080 119.914 -0.008 0.000 2.343 108 V HA -0.249 3.871 4.120 0.001 0.000 0.247 108 V C 2.187 178.272 176.094 -0.014 0.000 1.051 108 V CA 1.838 64.134 62.300 -0.007 0.000 1.036 108 V CB -0.366 31.460 31.823 0.004 0.000 0.654 108 V HN 0.271 nan 8.190 nan 0.000 0.451 109 S N -0.555 115.136 115.700 -0.016 0.000 2.359 109 S HA -0.245 4.226 4.470 0.001 0.000 0.224 109 S C 1.931 176.511 174.600 -0.034 0.000 1.035 109 S CA 1.730 59.917 58.200 -0.021 0.000 1.018 109 S CB -0.306 62.882 63.200 -0.019 0.000 0.876 109 S HN 0.683 nan 8.310 nan 0.000 0.448 110 E N 1.058 121.228 120.200 -0.051 0.000 2.077 110 E HA -0.128 4.223 4.350 0.001 0.000 0.193 110 E C 2.405 178.974 176.600 -0.051 0.000 0.989 110 E CA 1.024 57.384 56.400 -0.066 0.000 0.800 110 E CB -0.265 29.374 29.700 -0.102 0.000 0.746 110 E HN 0.511 nan 8.360 nan 0.000 0.452 111 A N 1.711 124.506 122.820 -0.041 0.000 1.877 111 A HA -0.236 4.085 4.320 0.001 0.000 0.216 111 A C 1.980 179.551 177.584 -0.023 0.000 1.186 111 A CA 1.583 53.602 52.037 -0.030 0.000 0.620 111 A CB -0.314 18.673 19.000 -0.022 0.000 0.822 111 A HN 0.053 nan 8.150 nan 0.000 0.443 112 K N -0.891 119.498 120.400 -0.019 0.000 2.026 112 K HA -0.156 4.164 4.320 0.001 0.000 0.208 112 K C 2.407 178.998 176.600 -0.016 0.000 1.048 112 K CA 1.526 57.804 56.287 -0.014 0.000 0.929 112 K CB -0.199 32.294 32.500 -0.011 0.000 0.713 112 K HN 0.478 nan 8.250 nan 0.000 0.439 113 R N 0.862 121.349 120.500 -0.022 0.000 2.081 113 R HA -0.143 4.197 4.340 0.001 0.000 0.235 113 R C 2.221 178.508 176.300 -0.022 0.000 1.131 113 R CA 1.459 57.545 56.100 -0.023 0.000 0.960 113 R CB -0.235 30.046 30.300 -0.031 0.000 0.856 113 R HN 0.201 nan 8.270 nan 0.000 0.436 114 A N 0.947 123.750 122.820 -0.028 0.000 1.902 114 A HA -0.168 4.153 4.320 0.001 0.000 0.217 114 A C 2.145 179.721 177.584 -0.015 0.000 1.181 114 A CA 1.501 53.523 52.037 -0.025 0.000 0.623 114 A CB -0.344 18.635 19.000 -0.034 0.000 0.818 114 A HN 0.279 nan 8.150 nan 0.000 0.443 115 M N -1.039 118.554 119.600 -0.012 0.000 2.132 115 M HA -0.124 4.356 4.480 0.001 0.000 0.263 115 M C 2.192 178.490 176.300 -0.003 0.000 1.065 115 M CA 1.743 57.039 55.300 -0.006 0.000 1.122 115 M CB -1.366 31.231 32.600 -0.004 0.000 1.365 115 M HN 0.546 nan 8.290 nan 0.000 0.411 116 Q N 1.116 120.913 119.800 -0.005 0.000 2.170 116 Q HA -0.081 4.259 4.340 0.001 0.000 0.203 116 Q C 1.364 177.364 176.000 -0.001 0.000 0.976 116 Q CA 1.423 57.224 55.803 -0.003 0.000 0.858 116 Q CB -0.328 28.407 28.738 -0.004 0.000 0.907 116 Q HN 0.418 nan 8.270 nan 0.000 0.433 117 N N -0.834 117.865 118.700 -0.002 0.000 2.461 117 N HA 0.090 4.831 4.740 0.001 0.000 0.188 117 N C 0.430 175.945 175.510 0.008 0.000 1.134 117 N CA 0.978 54.030 53.050 0.003 0.000 0.878 117 N CB 0.661 39.148 38.487 -0.000 0.000 0.972 117 N HN 0.414 nan 8.380 nan 0.000 0.456 118 G N -0.637 108.166 108.800 0.006 0.000 2.163 118 G HA2 -0.195 3.765 3.960 0.001 0.000 0.213 118 G HA3 -0.195 3.765 3.960 0.001 0.000 0.213 118 G C 0.248 175.154 174.900 0.010 0.000 0.991 118 G CA 0.007 45.113 45.100 0.010 0.000 0.653 118 G HN 0.561 nan 8.290 nan 0.000 0.518 119 A N 0.132 122.954 122.820 0.004 0.000 2.483 119 A HA 0.676 4.997 4.320 0.001 0.000 0.238 119 A C 1.435 179.021 177.584 0.003 0.000 1.070 119 A CA 1.350 53.387 52.037 0.000 0.000 0.770 119 A CB 0.469 19.462 19.000 -0.011 0.000 1.008 119 A HN 0.943 nan 8.150 nan 0.000 0.497 120 S N 0.382 116.084 115.700 0.004 0.000 2.497 120 S HA 0.134 4.604 4.470 0.001 0.000 0.218 120 S C 0.340 174.943 174.600 0.006 0.000 1.023 120 S CA 0.295 58.500 58.200 0.008 0.000 0.913 120 S CB 0.084 63.292 63.200 0.014 0.000 0.800 120 S HN 0.803 nan 8.310 nan 0.000 0.505 121 E N 0.511 120.707 120.200 -0.006 0.000 2.367 121 E HA 0.566 4.916 4.350 0.001 0.000 0.273 121 E C -1.564 175.021 176.600 -0.025 0.000 0.903 121 E CA -0.588 55.804 56.400 -0.012 0.000 0.764 121 E CB 2.092 31.775 29.700 -0.028 0.000 1.252 121 E HN 0.043 nan 8.360 nan 0.000 0.446 122 L N 1.624 122.835 121.223 -0.020 0.000 2.381 122 L HA 0.429 4.770 4.340 0.001 0.000 0.274 122 L C -1.174 175.682 176.870 -0.023 0.000 0.988 122 L CA -0.962 53.862 54.840 -0.027 0.000 0.824 122 L CB 1.778 43.827 42.059 -0.016 0.000 1.263 122 L HN 0.408 nan 8.230 nan 0.000 0.410 123 D N 4.520 124.899 120.400 -0.036 0.000 2.473 123 D HA 0.382 5.023 4.640 0.001 0.000 0.226 123 D C -0.119 176.197 176.300 0.027 0.000 1.089 123 D CA -0.153 53.840 54.000 -0.012 0.000 0.883 123 D CB 1.259 42.037 40.800 -0.037 0.000 1.029 123 D HN 0.376 nan 8.370 nan 0.000 0.517 124 M N -0.459 119.166 119.600 0.042 0.000 2.314 124 M HA 0.575 5.055 4.480 0.001 0.000 0.342 124 M C -0.705 175.651 176.300 0.093 0.000 1.171 124 M CA -0.857 54.477 55.300 0.057 0.000 1.098 124 M CB 1.346 33.964 32.600 0.029 0.000 1.559 124 M HN -0.182 nan 8.290 nan 0.000 0.459 125 V N 4.156 124.135 119.914 0.110 0.000 2.461 125 V HA 0.242 4.363 4.120 0.001 0.000 0.275 125 V C 0.463 176.609 176.094 0.087 0.000 1.047 125 V CA -0.578 61.791 62.300 0.116 0.000 0.955 125 V CB 1.075 32.964 31.823 0.110 0.000 0.988 125 V HN 1.027 nan 8.190 nan 0.000 0.471 126 M N 4.168 123.836 119.600 0.113 0.000 2.252 126 M HA 0.096 4.577 4.480 0.001 0.000 0.333 126 M C 0.774 177.101 176.300 0.045 0.000 1.111 126 M CA 0.163 55.522 55.300 0.099 0.000 1.140 126 M CB 0.165 32.846 32.600 0.134 0.000 1.538 126 M HN 0.718 nan 8.290 nan 0.000 0.448 127 N N 4.060 122.713 118.700 -0.078 0.000 2.819 127 N HA -0.044 4.697 4.740 0.001 0.000 0.284 127 N C 0.126 175.524 175.510 -0.187 0.000 1.196 127 N CA 0.117 52.962 53.050 -0.343 0.000 1.114 127 N CB -0.225 37.838 38.487 -0.706 0.000 1.437 127 N HN 0.661 nan 8.380 nan 0.000 0.518 128 Y N 1.557 121.803 120.300 -0.089 0.000 2.352 128 Y HA 0.184 4.734 4.550 0.000 0.000 0.292 128 Y C -1.089 174.810 175.900 -0.003 0.000 1.136 128 Y CA 0.053 58.144 58.100 -0.015 0.000 1.227 128 Y CB -1.503 36.951 38.460 -0.010 0.000 0.991 128 Y HN 0.260 nan 8.280 nan 0.000 0.545 129 P HA -0.148 nan 4.420 nan 0.000 0.217 129 P C 1.094 178.440 177.300 0.077 0.000 1.150 129 P CA 1.822 64.855 63.100 -0.113 0.000 0.832 129 P CB -0.176 31.360 31.700 -0.272 0.000 0.787 130 W N -0.605 120.653 121.300 -0.070 0.000 2.363 130 W HA -0.049 4.611 4.660 0.000 0.000 0.296 130 W C 2.102 178.606 176.519 -0.025 0.000 1.212 130 W CA 0.338 57.654 57.345 -0.048 0.000 1.260 130 W CB -1.686 27.752 29.460 -0.038 0.000 1.131 130 W HN -0.045 nan 8.180 nan 0.000 0.530 131 L N 0.312 121.693 121.223 0.264 0.000 2.042 131 L HA -0.219 4.122 4.340 0.001 0.000 0.210 131 L C 2.627 179.593 176.870 0.160 0.000 1.076 131 L CA 2.384 57.365 54.840 0.235 0.000 0.749 131 L CB -1.219 40.985 42.059 0.242 0.000 0.893 131 L HN -0.147 nan 8.230 nan 0.000 0.432 132 S N -0.956 114.826 115.700 0.137 0.000 2.402 132 S HA -0.155 4.315 4.470 0.001 0.000 0.229 132 S C 1.696 176.316 174.600 0.033 0.000 1.021 132 S CA 1.237 59.493 58.200 0.094 0.000 0.974 132 S CB -0.287 62.974 63.200 0.101 0.000 0.800 132 S HN 0.623 nan 8.310 nan 0.000 0.484 133 E N 0.609 120.823 120.200 0.022 0.000 2.511 133 E HA 0.070 4.421 4.350 0.001 0.000 0.196 133 E C 0.034 176.542 176.600 -0.154 0.000 1.066 133 E CA 0.072 56.454 56.400 -0.031 0.000 0.871 133 E CB 0.059 29.768 29.700 0.015 0.000 0.863 133 E HN 0.393 nan 8.360 nan 0.000 0.520 134 K N 0.394 120.619 120.400 -0.292 0.000 3.129 134 K HA -0.225 4.095 4.320 0.001 0.000 0.273 134 K C -0.397 175.807 176.600 -0.660 0.000 1.123 134 K CA 0.363 56.169 56.287 -0.802 0.000 0.800 134 K CB -1.304 30.799 32.500 -0.662 0.000 1.238 134 K HN 0.142 nan 8.250 nan 0.000 0.492 135 R N 0.971 121.263 120.500 -0.347 0.000 4.138 135 R HA 0.058 4.399 4.340 0.001 0.000 0.206 135 R C 0.621 176.849 176.300 -0.120 0.000 1.667 135 R CA -0.234 55.717 56.100 -0.248 0.000 1.481 135 R CB -0.062 30.045 30.300 -0.321 0.000 1.388 135 R HN 0.190 nan 8.270 nan 0.000 0.776 136 Y N -0.072 120.189 120.300 -0.065 0.000 2.242 136 Y HA -0.206 4.344 4.550 0.000 0.000 0.291 136 Y C 2.781 178.570 175.900 -0.184 0.000 1.137 136 Y CA 1.538 59.543 58.100 -0.158 0.000 1.181 136 Y CB -0.619 37.724 38.460 -0.194 0.000 0.989 136 Y HN 0.370 nan 8.280 nan 0.000 0.527 137 T N -2.630 111.988 114.554 0.107 0.000 2.788 137 T HA -0.157 4.193 4.350 0.001 0.000 0.268 137 T C 1.511 176.260 174.700 0.082 0.000 1.044 137 T CA 1.589 63.777 62.100 0.148 0.000 1.139 137 T CB -0.315 68.647 68.868 0.156 0.000 0.867 137 T HN 0.168 nan 8.240 nan 0.000 0.454 138 D N 1.096 121.445 120.400 -0.086 0.000 2.097 138 D HA -0.022 4.619 4.640 0.001 0.000 0.197 138 D C 2.394 178.741 176.300 0.077 0.000 0.984 138 D CA 0.870 54.726 54.000 -0.240 0.000 0.826 138 D CB -0.416 39.818 40.800 -0.944 0.000 0.973 138 D HN 0.314 nan 8.370 nan 0.000 0.460 139 V N 1.074 121.101 119.914 0.187 0.000 2.295 139 V HA -0.243 3.877 4.120 0.001 0.000 0.246 139 V C 2.221 178.411 176.094 0.160 0.000 1.049 139 V CA 1.340 63.801 62.300 0.269 0.000 1.024 139 V CB -0.584 31.376 31.823 0.228 0.000 0.648 139 V HN 0.073 nan 8.190 nan 0.000 0.447 140 F N 0.819 120.737 119.950 -0.052 0.000 2.095 140 F HA -0.242 4.286 4.527 0.001 0.000 0.298 140 F C 2.572 178.394 175.800 0.036 0.000 1.104 140 F CA 2.119 60.078 58.000 -0.068 0.000 1.232 140 F CB -0.306 38.621 39.000 -0.121 0.000 0.987 140 F HN 0.146 nan 8.300 nan 0.000 0.475 141 Q N -0.506 119.382 119.800 0.147 0.000 2.119 141 Q HA -0.231 4.109 4.340 0.001 0.000 0.201 141 Q C 1.841 177.852 176.000 0.019 0.000 0.972 141 Q CA 1.735 57.578 55.803 0.067 0.000 0.847 141 Q CB -0.372 28.444 28.738 0.130 0.000 0.903 141 Q HN 0.490 nan 8.270 nan 0.000 0.433 142 D N 0.546 120.999 120.400 0.089 0.000 2.097 142 D HA -0.157 4.483 4.640 0.001 0.000 0.195 142 D C 1.613 177.921 176.300 0.013 0.000 0.989 142 D CA 1.155 55.219 54.000 0.107 0.000 0.827 142 D CB -0.005 40.934 40.800 0.230 0.000 0.966 142 D HN 0.175 nan 8.370 nan 0.000 0.456 143 I N -0.446 120.099 120.570 -0.043 0.000 2.252 143 I HA -0.175 3.995 4.170 0.001 0.000 0.245 143 I C 2.528 178.554 176.117 -0.151 0.000 1.102 143 I CA 0.723 61.967 61.300 -0.093 0.000 1.385 143 I CB -0.244 37.690 38.000 -0.110 0.000 1.064 143 I HN -0.035 nan 8.210 nan 0.000 0.414 144 R N 1.432 121.769 120.500 -0.271 0.000 2.105 144 R HA -0.164 4.177 4.340 0.001 0.000 0.239 144 R C 2.273 178.510 176.300 -0.106 0.000 1.135 144 R CA 1.723 57.672 56.100 -0.252 0.000 0.967 144 R CB -0.437 29.648 30.300 -0.359 0.000 0.861 144 R HN 0.378 nan 8.270 nan 0.000 0.442 145 A N -0.389 122.393 122.820 -0.064 0.000 1.902 145 A HA -0.096 4.224 4.320 0.001 0.000 0.217 145 A C 2.269 179.842 177.584 -0.018 0.000 1.181 145 A CA 1.700 53.724 52.037 -0.021 0.000 0.623 145 A CB -0.597 18.407 19.000 0.006 0.000 0.818 145 A HN 0.203 nan 8.150 nan 0.000 0.443 146 V N 0.129 120.030 119.914 -0.022 0.000 2.358 146 V HA -0.238 3.883 4.120 0.001 0.000 0.246 146 V C 2.652 178.734 176.094 -0.019 0.000 1.047 146 V CA 2.324 64.614 62.300 -0.017 0.000 1.035 146 V CB -0.848 30.967 31.823 -0.013 0.000 0.658 146 V HN 0.691 nan 8.190 nan 0.000 0.452 147 R N 0.584 121.064 120.500 -0.032 0.000 2.091 147 R HA -0.144 4.196 4.340 0.001 0.000 0.238 147 R C 1.998 178.289 176.300 -0.015 0.000 1.136 147 R CA 1.923 58.008 56.100 -0.026 0.000 0.959 147 R CB -0.670 29.602 30.300 -0.045 0.000 0.856 147 R HN 0.499 nan 8.270 nan 0.000 0.437 148 L N -0.401 120.812 121.223 -0.017 0.000 2.240 148 L HA 0.118 4.458 4.340 0.001 0.000 0.211 148 L C 2.378 179.247 176.870 -0.001 0.000 1.106 148 L CA 0.864 55.701 54.840 -0.006 0.000 0.793 148 L CB -0.413 41.644 42.059 -0.003 0.000 0.927 148 L HN 0.323 nan 8.230 nan 0.000 0.446 149 A N -0.019 122.798 122.820 -0.004 0.000 2.066 149 A HA 0.244 4.564 4.320 0.001 0.000 0.218 149 A C 1.468 179.050 177.584 -0.002 0.000 1.157 149 A CA 1.155 53.191 52.037 -0.002 0.000 0.670 149 A CB -0.207 18.791 19.000 -0.004 0.000 0.804 149 A HN 0.297 nan 8.150 nan 0.000 0.453 150 A N -0.496 122.323 122.820 -0.002 0.000 3.355 150 A HA 0.498 4.818 4.320 0.001 0.000 0.290 150 A C 0.710 178.296 177.584 0.004 0.000 0.973 150 A CA -0.384 51.653 52.037 -0.000 0.000 0.933 150 A CB 0.032 19.030 19.000 -0.003 0.000 1.138 150 A HN 0.301 nan 8.150 nan 0.000 0.490 151 K N 0.576 120.979 120.400 0.005 0.000 2.209 151 K HA -0.155 4.166 4.320 0.001 0.000 0.204 151 K C 0.814 177.422 176.600 0.012 0.000 1.048 151 K CA 1.670 57.962 56.287 0.009 0.000 0.940 151 K CB 0.106 32.611 32.500 0.009 0.000 0.729 151 K HN 0.758 nan 8.250 nan 0.000 0.451 152 D N -0.032 120.375 120.400 0.012 0.000 2.350 152 D HA 0.031 4.671 4.640 0.001 0.000 0.213 152 D C 0.437 176.748 176.300 0.017 0.000 1.031 152 D CA -0.048 53.960 54.000 0.014 0.000 0.861 152 D CB -0.068 40.739 40.800 0.012 0.000 0.926 152 D HN 0.023 nan 8.370 nan 0.000 0.520 153 A N 0.830 123.659 122.820 0.016 0.000 2.351 153 A HA 0.437 4.757 4.320 0.001 0.000 0.257 153 A C 0.391 177.994 177.584 0.033 0.000 1.087 153 A CA -0.560 51.488 52.037 0.019 0.000 0.798 153 A CB 0.241 19.248 19.000 0.012 0.000 1.033 153 A HN 0.207 nan 8.150 nan 0.000 0.488 154 I N 1.761 122.356 120.570 0.042 0.000 2.436 154 I HA 0.081 4.251 4.170 0.001 0.000 0.289 154 I C -0.360 175.796 176.117 0.066 0.000 1.083 154 I CA -0.034 61.310 61.300 0.074 0.000 1.372 154 I CB 0.486 38.543 38.000 0.095 0.000 1.408 154 I HN 0.480 nan 8.210 nan 0.000 0.516 155 L N 9.255 130.526 121.223 0.080 0.000 2.272 155 L HA 0.406 4.746 4.340 0.001 0.000 0.289 155 L C -0.527 176.405 176.870 0.103 0.000 1.032 155 L CA -0.084 54.794 54.840 0.063 0.000 0.810 155 L CB 0.555 42.637 42.059 0.039 0.000 1.205 155 L HN 0.417 nan 8.230 nan 0.000 0.422 156 K N 4.767 125.213 120.400 0.076 0.000 2.221 156 K HA 0.643 4.964 4.320 0.001 0.000 0.258 156 K C -1.329 175.313 176.600 0.070 0.000 0.944 156 K CA -0.937 55.409 56.287 0.098 0.000 0.823 156 K CB 2.488 35.004 32.500 0.025 0.000 1.113 156 K HN 0.347 nan 8.250 nan 0.000 0.431 157 V N 4.480 124.443 119.914 0.081 0.000 2.357 157 V HA 0.302 4.422 4.120 0.001 0.000 0.284 157 V C -0.053 176.085 176.094 0.073 0.000 1.018 157 V CA -0.824 61.517 62.300 0.068 0.000 0.841 157 V CB 1.012 32.869 31.823 0.056 0.000 0.991 157 V HN 0.653 nan 8.190 nan 0.000 0.437 158 I N 5.771 126.388 120.570 0.080 0.000 2.379 158 I HA 0.154 4.324 4.170 0.001 0.000 0.290 158 I C 1.197 177.352 176.117 0.064 0.000 1.063 158 I CA -0.013 61.333 61.300 0.077 0.000 1.351 158 I CB 0.985 39.050 38.000 0.108 0.000 1.410 158 I HN 0.593 nan 8.210 nan 0.000 0.505 159 L N 4.218 125.460 121.223 0.032 0.000 2.179 159 L HA 0.015 4.355 4.340 0.001 0.000 0.208 159 L C 0.739 177.543 176.870 -0.111 0.000 1.096 159 L CA 0.342 55.188 54.840 0.010 0.000 0.779 159 L CB -0.362 41.703 42.059 0.010 0.000 0.922 159 L HN 0.677 nan 8.230 nan 0.000 0.443 160 E N 0.757 120.862 120.200 -0.159 0.000 2.313 160 E HA -0.203 4.148 4.350 0.001 0.000 0.190 160 E C 1.120 177.554 176.600 -0.278 0.000 1.406 160 E CA 0.593 56.804 56.400 -0.314 0.000 0.668 160 E CB -0.965 28.304 29.700 -0.718 0.000 1.135 160 E HN 0.565 nan 8.360 nan 0.000 0.375 161 T N -2.324 112.149 114.554 -0.135 0.000 2.849 161 T HA -0.271 4.079 4.350 0.001 0.000 0.270 161 T C 1.856 176.506 174.700 -0.084 0.000 1.066 161 T CA 1.409 63.459 62.100 -0.083 0.000 1.130 161 T CB -0.460 68.386 68.868 -0.037 0.000 0.864 161 T HN 0.577 nan 8.240 nan 0.000 0.481 162 S N 1.387 117.027 115.700 -0.100 0.000 2.440 162 S HA -0.143 4.328 4.470 0.001 0.000 0.238 162 S C 1.827 176.380 174.600 -0.078 0.000 1.010 162 S CA 0.664 58.818 58.200 -0.077 0.000 0.972 162 S CB -0.452 62.704 63.200 -0.072 0.000 0.774 162 S HN 0.513 nan 8.310 nan 0.000 0.501 163 Q N 0.401 120.121 119.800 -0.133 0.000 2.219 163 Q HA 0.479 4.819 4.340 0.001 0.000 0.209 163 Q C -0.196 175.788 176.000 -0.026 0.000 0.854 163 Q CA 0.112 55.863 55.803 -0.087 0.000 0.960 163 Q CB 0.470 29.104 28.738 -0.172 0.000 1.116 163 Q HN 0.569 nan 8.270 nan 0.000 0.500 164 L N 0.649 121.855 121.223 -0.029 0.000 2.370 164 L HA 0.451 4.792 4.340 0.001 0.000 0.266 164 L C 0.493 177.377 176.870 0.024 0.000 1.002 164 L CA -0.920 53.928 54.840 0.013 0.000 0.818 164 L CB 1.953 44.018 42.059 0.010 0.000 1.325 164 L HN -0.084 nan 8.230 nan 0.000 0.418 165 T N -1.629 112.951 114.554 0.042 0.000 2.788 165 T HA 0.372 4.722 4.350 0.001 0.000 0.287 165 T C 1.176 175.908 174.700 0.054 0.000 1.007 165 T CA 0.026 62.153 62.100 0.045 0.000 1.005 165 T CB 1.528 70.426 68.868 0.050 0.000 1.012 165 T HN 0.661 nan 8.240 nan 0.000 0.530 166 A N 0.749 123.605 122.820 0.060 0.000 1.902 166 A HA -0.086 4.234 4.320 0.001 0.000 0.217 166 A C 2.051 179.687 177.584 0.088 0.000 1.181 166 A CA 1.689 53.772 52.037 0.077 0.000 0.623 166 A CB -1.085 17.975 19.000 0.100 0.000 0.818 166 A HN 0.907 nan 8.150 nan 0.000 0.443 167 D N -0.228 120.223 120.400 0.086 0.000 2.123 167 D HA -0.151 4.489 4.640 0.001 0.000 0.196 167 D C 1.911 178.271 176.300 0.099 0.000 0.992 167 D CA 1.597 55.653 54.000 0.093 0.000 0.833 167 D CB -0.359 40.491 40.800 0.084 0.000 0.954 167 D HN 0.674 nan 8.370 nan 0.000 0.455 168 E N 0.050 120.309 120.200 0.099 0.000 2.106 168 E HA -0.085 4.266 4.350 0.001 0.000 0.192 168 E C 2.363 179.016 176.600 0.089 0.000 0.984 168 E CA 0.341 56.809 56.400 0.113 0.000 0.806 168 E CB 0.009 29.774 29.700 0.109 0.000 0.750 168 E HN 0.298 nan 8.360 nan 0.000 0.458 169 I N 0.981 121.592 120.570 0.068 0.000 2.163 169 I HA -0.302 3.869 4.170 0.001 0.000 0.243 169 I C 2.291 178.438 176.117 0.049 0.000 1.085 169 I CA 1.116 62.447 61.300 0.052 0.000 1.347 169 I CB -0.278 37.748 38.000 0.043 0.000 1.044 169 I HN 0.116 nan 8.210 nan 0.000 0.408 170 I N 0.819 121.424 120.570 0.057 0.000 2.127 170 I HA -0.337 3.833 4.170 0.001 0.000 0.241 170 I C 2.838 178.969 176.117 0.022 0.000 1.075 170 I CA 1.563 62.892 61.300 0.049 0.000 1.334 170 I CB -0.588 37.454 38.000 0.071 0.000 1.040 170 I HN 0.206 nan 8.210 nan 0.000 0.405 171 A N 0.966 123.794 122.820 0.015 0.000 1.883 171 A HA -0.172 4.148 4.320 0.001 0.000 0.217 171 A C 2.453 179.994 177.584 -0.071 0.000 1.186 171 A CA 2.103 54.097 52.037 -0.072 0.000 0.624 171 A CB -1.554 17.419 19.000 -0.044 0.000 0.822 171 A HN 0.489 nan 8.150 nan 0.000 0.444 172 G N -1.086 107.718 108.800 0.007 0.000 2.418 172 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 172 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 172 G C 1.580 176.486 174.900 0.010 0.000 1.158 172 G CA 1.308 46.421 45.100 0.021 0.000 0.771 172 G HN 0.534 nan 8.290 nan 0.000 0.545 173 C N -0.188 119.121 119.300 0.016 0.000 2.429 173 C HA 0.016 4.476 4.460 0.001 0.000 0.277 173 C C 3.071 178.073 174.990 0.020 0.000 1.262 173 C CA 0.685 59.716 59.018 0.021 0.000 1.733 173 C CB -0.881 26.874 27.740 0.025 0.000 2.010 173 C HN 0.291 nan 8.230 nan 0.000 0.483 174 V N 0.998 120.918 119.914 0.009 0.000 2.295 174 V HA -0.216 3.904 4.120 0.001 0.000 0.246 174 V C 2.323 178.435 176.094 0.030 0.000 1.049 174 V CA 1.930 64.250 62.300 0.033 0.000 1.024 174 V CB -0.653 31.191 31.823 0.036 0.000 0.648 174 V HN 0.533 nan 8.190 nan 0.000 0.447 175 L N -0.289 120.883 121.223 -0.085 0.000 2.046 175 L HA -0.145 4.195 4.340 0.001 0.000 0.208 175 L C 2.636 179.529 176.870 0.039 0.000 1.077 175 L CA 1.656 56.422 54.840 -0.124 0.000 0.747 175 L CB -0.642 41.258 42.059 -0.265 0.000 0.896 175 L HN 0.270 nan 8.230 nan 0.000 0.432 176 S N -0.935 114.777 115.700 0.019 0.000 2.356 176 S HA -0.217 4.254 4.470 0.001 0.000 0.223 176 S C 2.214 176.842 174.600 0.046 0.000 1.032 176 S CA 1.668 59.884 58.200 0.026 0.000 1.005 176 S CB -0.259 62.959 63.200 0.030 0.000 0.867 176 S HN 0.411 nan 8.310 nan 0.000 0.449 177 S N 1.066 116.802 115.700 0.060 0.000 2.356 177 S HA 0.061 4.531 4.470 0.001 0.000 0.223 177 S C 1.746 176.412 174.600 0.111 0.000 1.032 177 S CA 0.845 59.084 58.200 0.066 0.000 1.005 177 S CB -0.386 62.848 63.200 0.056 0.000 0.867 177 S HN 0.425 nan 8.310 nan 0.000 0.449 178 L N 0.898 122.234 121.223 0.188 0.000 2.291 178 L HA 0.075 4.416 4.340 0.001 0.000 0.214 178 L C 2.562 179.653 176.870 0.368 0.000 1.120 178 L CA 0.848 55.866 54.840 0.297 0.000 0.799 178 L CB -0.413 41.896 42.059 0.418 0.000 0.925 178 L HN 0.398 nan 8.230 nan 0.000 0.446 179 A N -0.606 122.357 122.820 0.239 0.000 2.167 179 A HA 0.256 4.577 4.320 0.001 0.000 0.214 179 A C 1.718 179.283 177.584 -0.033 0.000 1.151 179 A CA 0.893 52.895 52.037 -0.060 0.000 0.735 179 A CB -0.246 18.529 19.000 -0.374 0.000 0.802 179 A HN 0.488 nan 8.150 nan 0.000 0.467 180 G N -2.314 106.504 108.800 0.031 0.000 2.154 180 G HA2 0.183 4.143 3.960 0.001 0.000 0.186 180 G HA3 0.183 4.143 3.960 0.001 0.000 0.186 180 G C 0.360 175.269 174.900 0.015 0.000 1.000 180 G CA 0.079 45.193 45.100 0.023 0.000 0.664 180 G HN 1.471 nan 8.290 nan 0.000 0.513 181 A N 0.232 123.061 122.820 0.016 0.000 2.498 181 A HA 0.514 4.834 4.320 0.001 0.000 0.239 181 A C 1.204 178.804 177.584 0.027 0.000 1.068 181 A CA 0.905 52.960 52.037 0.029 0.000 0.766 181 A CB 0.302 19.325 19.000 0.037 0.000 1.003 181 A HN 0.240 nan 8.150 nan 0.000 0.497 182 D N -0.299 120.134 120.400 0.054 0.000 2.249 182 D HA 0.065 4.705 4.640 0.001 0.000 0.205 182 D C -0.549 175.703 176.300 -0.079 0.000 0.962 182 D CA 1.615 55.627 54.000 0.020 0.000 0.860 182 D CB 0.135 41.000 40.800 0.107 0.000 0.955 182 D HN 0.607 nan 8.370 nan 0.000 0.505 183 Y N -0.316 119.986 120.300 0.004 0.000 2.524 183 Y HA 0.282 4.832 4.550 0.000 0.000 0.347 183 Y C -0.221 175.682 175.900 0.005 0.000 1.005 183 Y CA -1.321 56.779 58.100 0.001 0.000 1.025 183 Y CB 2.044 40.503 38.460 -0.002 0.000 1.275 183 Y HN -0.338 nan 8.280 nan 0.000 0.460 184 V N 0.189 120.200 119.914 0.163 0.000 2.547 184 V HA 0.718 4.838 4.120 0.001 0.000 0.299 184 V C -0.775 175.392 176.094 0.123 0.000 1.040 184 V CA -1.071 61.298 62.300 0.114 0.000 0.913 184 V CB 1.585 33.447 31.823 0.065 0.000 0.992 184 V HN 0.774 nan 8.190 nan 0.000 0.449 185 K N 2.016 122.467 120.400 0.085 0.000 2.371 185 K HA 0.507 4.827 4.320 0.001 0.000 0.251 185 K C 1.036 177.661 176.600 0.042 0.000 0.934 185 K CA 0.069 56.393 56.287 0.061 0.000 0.798 185 K CB 2.433 34.961 32.500 0.045 0.000 1.204 185 K HN 0.954 nan 8.250 nan 0.000 0.427 186 T N -0.718 113.853 114.554 0.029 0.000 2.701 186 T HA 0.026 4.376 4.350 0.001 0.000 0.263 186 T C 0.427 175.128 174.700 0.002 0.000 1.040 186 T CA 0.663 62.771 62.100 0.013 0.000 1.147 186 T CB -0.112 68.760 68.868 0.007 0.000 0.865 186 T HN 0.393 nan 8.240 nan 0.000 0.426 187 S N 0.094 115.807 115.700 0.022 0.000 2.556 187 S HA 0.487 4.957 4.470 0.001 0.000 0.271 187 S C 0.863 175.517 174.600 0.090 0.000 1.135 187 S CA -0.301 57.912 58.200 0.022 0.000 0.858 187 S CB 1.944 65.150 63.200 0.010 0.000 1.114 187 S HN 0.571 nan 8.310 nan 0.000 0.468 188 T N -1.422 113.191 114.554 0.100 0.000 3.043 188 T HA 0.303 4.653 4.350 0.001 0.000 0.263 188 T C 1.567 176.485 174.700 0.363 0.000 1.094 188 T CA 1.004 63.242 62.100 0.230 0.000 1.127 188 T CB -0.496 68.348 68.868 -0.040 0.000 0.905 188 T HN 1.802 nan 8.240 nan 0.000 0.490 189 G N 0.603 109.518 108.800 0.190 0.000 2.162 189 G HA2 -0.245 3.715 3.960 0.001 0.000 0.260 189 G HA3 -0.245 3.715 3.960 0.001 0.000 0.260 189 G C 0.362 175.259 174.900 -0.005 0.000 0.976 189 G CA 0.363 45.526 45.100 0.106 0.000 0.655 189 G HN 0.557 nan 8.290 nan 0.000 0.533 190 F N -0.001 119.873 119.950 -0.127 0.000 2.706 190 F HA 0.448 4.976 4.527 0.001 0.000 0.313 190 F C 1.000 176.644 175.800 -0.261 0.000 1.096 190 F CA -0.086 57.746 58.000 -0.280 0.000 1.219 190 F CB 0.915 39.559 39.000 -0.593 0.000 1.051 190 F HN 0.161 nan 8.300 nan 0.000 0.568 191 N N 0.596 119.299 118.700 0.005 0.000 2.751 191 N HA 0.443 5.183 4.740 0.001 0.000 0.238 191 N C -0.262 175.236 175.510 -0.020 0.000 1.351 191 N CA 0.778 53.836 53.050 0.012 0.000 0.751 191 N CB 0.415 38.958 38.487 0.094 0.000 1.342 191 N HN 0.333 nan 8.380 nan 0.000 0.540 192 G N 2.068 110.849 108.800 -0.032 0.000 2.710 192 G HA2 -0.170 3.790 3.960 0.001 0.000 0.668 192 G HA3 -0.170 3.790 3.960 0.001 0.000 0.668 192 G C -2.703 172.173 174.900 -0.040 0.000 1.320 192 G CA -1.013 44.066 45.100 -0.036 0.000 0.860 192 G HN 0.404 nan 8.290 nan 0.000 0.538 193 P HA 0.435 nan 4.420 nan 0.000 0.268 193 P C 0.976 178.259 177.300 -0.029 0.000 1.208 193 P CA 0.799 63.880 63.100 -0.031 0.000 0.777 193 P CB 0.497 32.182 31.700 -0.025 0.000 0.875 194 G N 0.381 109.167 108.800 -0.024 0.000 2.714 194 G HA2 0.506 4.466 3.960 0.001 0.000 0.197 194 G HA3 0.506 4.466 3.960 0.001 0.000 0.197 194 G C -0.592 174.300 174.900 -0.012 0.000 1.449 194 G CA -0.297 44.793 45.100 -0.016 0.000 1.065 194 G HN 0.660 nan 8.290 nan 0.000 0.575 195 A N -0.280 122.535 122.820 -0.007 0.000 2.540 195 A HA 0.485 4.805 4.320 0.001 0.000 0.239 195 A C 0.773 178.356 177.584 -0.002 0.000 1.061 195 A CA 0.756 52.791 52.037 -0.003 0.000 0.758 195 A CB -0.355 18.644 19.000 -0.002 0.000 0.991 195 A HN 1.618 nan 8.150 nan 0.000 0.502 196 S N 1.840 117.541 115.700 0.002 0.000 2.566 196 S HA 0.529 5.000 4.470 0.001 0.000 0.298 196 S C 0.944 175.551 174.600 0.011 0.000 1.083 196 S CA -0.156 58.047 58.200 0.005 0.000 0.978 196 S CB 1.132 64.335 63.200 0.006 0.000 1.073 196 S HN 1.184 nan 8.310 nan 0.000 0.491 197 I N -1.356 119.222 120.570 0.014 0.000 2.361 197 I HA -0.090 4.081 4.170 0.001 0.000 0.251 197 I C 1.784 177.916 176.117 0.024 0.000 1.133 197 I CA 1.357 62.670 61.300 0.021 0.000 1.413 197 I CB -0.585 37.429 38.000 0.023 0.000 1.073 197 I HN 0.589 nan 8.210 nan 0.000 0.424 198 E N 1.901 122.114 120.200 0.022 0.000 2.051 198 E HA -0.161 4.189 4.350 0.001 0.000 0.192 198 E C 2.034 178.649 176.600 0.025 0.000 0.991 198 E CA 1.560 57.975 56.400 0.025 0.000 0.799 198 E CB -0.330 29.385 29.700 0.026 0.000 0.748 198 E HN 0.523 nan 8.360 nan 0.000 0.449 199 N N -0.064 118.648 118.700 0.021 0.000 2.188 199 N HA -0.088 4.652 4.740 0.001 0.000 0.184 199 N C 1.821 177.343 175.510 0.020 0.000 1.018 199 N CA 0.829 53.891 53.050 0.020 0.000 0.858 199 N CB -0.233 38.262 38.487 0.013 0.000 0.989 199 N HN 0.019 nan 8.380 nan 0.000 0.426 200 V N 0.936 120.860 119.914 0.018 0.000 2.343 200 V HA -0.171 3.949 4.120 0.001 0.000 0.247 200 V C 2.230 178.339 176.094 0.024 0.000 1.051 200 V CA 1.497 63.807 62.300 0.016 0.000 1.036 200 V CB -0.660 31.169 31.823 0.011 0.000 0.654 200 V HN 0.255 nan 8.190 nan 0.000 0.451 201 S N 0.101 115.823 115.700 0.038 0.000 2.368 201 S HA -0.184 4.286 4.470 0.001 0.000 0.225 201 S C 1.876 176.498 174.600 0.037 0.000 1.030 201 S CA 1.821 60.055 58.200 0.057 0.000 0.999 201 S CB -0.410 62.821 63.200 0.051 0.000 0.844 201 S HN 0.469 nan 8.310 nan 0.000 0.459 202 L N 1.526 122.761 121.223 0.019 0.000 2.027 202 L HA 0.030 4.370 4.340 0.001 0.000 0.206 202 L C 2.134 179.012 176.870 0.014 0.000 1.074 202 L CA 1.745 56.588 54.840 0.005 0.000 0.745 202 L CB -0.616 41.453 42.059 0.017 0.000 0.898 202 L HN 0.264 nan 8.230 nan 0.000 0.433 203 M N -1.275 118.337 119.600 0.020 0.000 2.108 203 M HA -0.219 4.261 4.480 0.001 0.000 0.261 203 M C 2.514 178.824 176.300 0.016 0.000 1.066 203 M CA 2.019 57.330 55.300 0.019 0.000 1.107 203 M CB -0.542 32.070 32.600 0.019 0.000 1.356 203 M HN 0.434 nan 8.290 nan 0.000 0.406 204 S N 0.100 115.811 115.700 0.019 0.000 2.368 204 S HA -0.079 4.392 4.470 0.001 0.000 0.224 204 S C 2.000 176.639 174.600 0.065 0.000 1.029 204 S CA 1.270 59.486 58.200 0.027 0.000 0.988 204 S CB -0.183 63.033 63.200 0.027 0.000 0.838 204 S HN 0.487 nan 8.310 nan 0.000 0.462 205 A N 0.840 123.694 122.820 0.057 0.000 1.908 205 A HA -0.030 4.291 4.320 0.001 0.000 0.218 205 A C 2.313 179.905 177.584 0.014 0.000 1.181 205 A CA 1.902 53.956 52.037 0.028 0.000 0.627 205 A CB -1.029 17.957 19.000 -0.023 0.000 0.818 205 A HN 0.459 nan 8.150 nan 0.000 0.445 206 V N -0.986 118.936 119.914 0.012 0.000 2.307 206 V HA -0.296 3.824 4.120 0.001 0.000 0.245 206 V C 2.648 178.754 176.094 0.021 0.000 1.045 206 V CA 1.999 64.309 62.300 0.017 0.000 1.024 206 V CB -1.145 30.691 31.823 0.022 0.000 0.651 206 V HN 0.702 nan 8.190 nan 0.000 0.449 207 C N 0.234 119.545 119.300 0.017 0.000 2.425 207 C HA -0.142 4.318 4.460 0.001 0.000 0.277 207 C C 2.450 177.449 174.990 0.014 0.000 1.280 207 C CA 0.947 59.970 59.018 0.010 0.000 1.744 207 C CB -1.062 26.671 27.740 -0.011 0.000 1.989 207 C HN 0.589 nan 8.230 nan 0.000 0.491 208 D N 0.755 121.172 120.400 0.028 0.000 2.269 208 D HA -0.065 4.575 4.640 0.001 0.000 0.208 208 D C 2.280 178.597 176.300 0.027 0.000 0.963 208 D CA 1.439 55.462 54.000 0.038 0.000 0.864 208 D CB -0.285 40.562 40.800 0.078 0.000 0.936 208 D HN 0.631 nan 8.370 nan 0.000 0.505 209 S N -0.639 115.074 115.700 0.023 0.000 2.470 209 S HA 0.028 4.498 4.470 0.001 0.000 0.225 209 S C 0.985 175.597 174.600 0.021 0.000 1.006 209 S CA -0.077 58.134 58.200 0.018 0.000 0.934 209 S CB -0.157 63.052 63.200 0.016 0.000 0.778 209 S HN 0.082 nan 8.310 nan 0.000 0.517 210 L N 0.514 121.751 121.223 0.024 0.000 2.456 210 L HA 0.524 4.864 4.340 0.001 0.000 0.257 210 L C 2.172 179.056 176.870 0.023 0.000 1.162 210 L CA 0.048 54.904 54.840 0.028 0.000 0.808 210 L CB 0.425 42.506 42.059 0.036 0.000 1.136 210 L HN 0.304 nan 8.230 nan 0.000 0.466 211 Q N 1.043 120.858 119.800 0.026 0.000 2.311 211 Q HA 0.041 4.381 4.340 0.001 0.000 0.203 211 Q C 1.027 177.038 176.000 0.019 0.000 0.954 211 Q CA 0.865 56.680 55.803 0.021 0.000 0.885 211 Q CB -0.472 28.279 28.738 0.022 0.000 0.963 211 Q HN 0.767 nan 8.270 nan 0.000 0.471 212 S N 0.058 115.773 115.700 0.024 0.000 2.617 212 S HA 0.478 4.948 4.470 0.001 0.000 0.259 212 S C 0.963 175.562 174.600 -0.002 0.000 1.301 212 S CA 0.139 58.350 58.200 0.018 0.000 0.984 212 S CB 0.966 64.185 63.200 0.031 0.000 0.954 212 S HN 0.749 nan 8.310 nan 0.000 0.572 213 E N -0.230 119.961 120.200 -0.016 0.000 2.411 213 E HA 0.287 4.637 4.350 0.001 0.000 0.204 213 E C 0.031 176.577 176.600 -0.090 0.000 1.059 213 E CA -0.529 55.845 56.400 -0.043 0.000 1.112 213 E CB -0.625 29.053 29.700 -0.038 0.000 1.168 213 E HN 0.524 nan 8.360 nan 0.000 0.445 214 T N 1.541 116.046 114.554 -0.082 0.000 2.851 214 T HA 0.411 4.761 4.350 0.001 0.000 0.298 214 T C 0.379 174.963 174.700 -0.193 0.000 0.977 214 T CA -0.153 61.871 62.100 -0.127 0.000 1.126 214 T CB 0.706 69.542 68.868 -0.054 0.000 0.916 214 T HN 0.393 nan 8.240 nan 0.000 0.529 215 R N 1.359 121.629 120.500 -0.385 0.000 2.797 215 R HA 0.739 5.079 4.340 0.001 0.000 0.251 215 R C -0.886 175.286 176.300 -0.214 0.000 1.107 215 R CA -0.964 54.878 56.100 -0.431 0.000 1.084 215 R CB 1.166 30.981 30.300 -0.809 0.000 1.205 215 R HN 0.339 nan 8.270 nan 0.000 0.515 216 V N 1.304 121.197 119.914 -0.035 0.000 2.459 216 V HA 0.306 4.427 4.120 0.001 0.000 0.295 216 V C -0.376 175.861 176.094 0.238 0.000 1.029 216 V CA -0.736 61.629 62.300 0.107 0.000 0.874 216 V CB 1.511 33.338 31.823 0.007 0.000 0.985 216 V HN 0.586 nan 8.190 nan 0.000 0.438 217 K N 3.682 124.216 120.400 0.224 0.000 2.307 217 K HA 0.764 5.084 4.320 0.001 0.000 0.263 217 K C -0.318 176.301 176.600 0.031 0.000 0.973 217 K CA -0.434 55.900 56.287 0.077 0.000 0.846 217 K CB 1.464 33.927 32.500 -0.062 0.000 1.100 217 K HN 0.831 nan 8.250 nan 0.000 0.438 218 A N 2.923 125.749 122.820 0.011 0.000 2.301 218 A HA 0.510 4.831 4.320 0.001 0.000 0.298 218 A C -0.675 176.904 177.584 -0.008 0.000 1.185 218 A CA -0.391 51.647 52.037 0.003 0.000 0.830 218 A CB 0.505 19.505 19.000 -0.000 0.000 1.112 218 A HN 0.807 nan 8.150 nan 0.000 0.508 219 S N 0.881 116.580 115.700 -0.002 0.000 2.556 219 S HA 0.845 5.315 4.470 0.001 0.000 0.271 219 S C -0.248 174.356 174.600 0.006 0.000 1.135 219 S CA -0.168 58.032 58.200 -0.000 0.000 0.858 219 S CB 1.195 64.403 63.200 0.013 0.000 1.114 219 S HN 2.628 nan 8.310 nan 0.000 0.468 220 G N -0.115 108.687 108.800 0.004 0.000 3.409 220 G HA2 0.431 4.391 3.960 0.001 0.000 0.686 220 G HA3 0.431 4.391 3.960 0.001 0.000 0.686 220 G C 0.954 175.844 174.900 -0.017 0.000 1.017 220 G CA 0.253 45.353 45.100 -0.000 0.000 0.854 220 G HN 2.564 nan 8.290 nan 0.000 0.508 221 G N 0.512 109.295 108.800 -0.028 0.000 2.155 221 G HA2 -0.204 3.756 3.960 0.001 0.000 0.257 221 G HA3 -0.204 3.756 3.960 0.001 0.000 0.257 221 G C 0.564 175.447 174.900 -0.028 0.000 0.983 221 G CA 0.574 45.655 45.100 -0.031 0.000 0.676 221 G HN 1.695 nan 8.290 nan 0.000 0.528 222 I N 0.470 121.022 120.570 -0.030 0.000 2.294 222 I HA 0.309 4.479 4.170 0.001 0.000 0.295 222 I C 1.520 177.615 176.117 -0.036 0.000 1.098 222 I CA -0.147 61.136 61.300 -0.030 0.000 1.277 222 I CB 0.730 38.711 38.000 -0.031 0.000 1.434 222 I HN 0.113 nan 8.210 nan 0.000 0.498 223 R N 2.663 123.145 120.500 -0.030 0.000 2.394 223 R HA 0.139 4.480 4.340 0.001 0.000 0.220 223 R C 0.359 176.644 176.300 -0.025 0.000 0.887 223 R CA 0.259 56.340 56.100 -0.031 0.000 1.034 223 R CB 0.845 31.128 30.300 -0.029 0.000 1.179 223 R HN 0.700 nan 8.270 nan 0.000 0.561 224 T N -2.855 111.688 114.554 -0.018 0.000 2.901 224 T HA 0.251 4.601 4.350 0.001 0.000 0.293 224 T C 0.725 175.422 174.700 -0.006 0.000 1.084 224 T CA -0.804 61.289 62.100 -0.011 0.000 1.008 224 T CB 1.715 70.579 68.868 -0.007 0.000 1.170 224 T HN -0.106 nan 8.240 nan 0.000 0.509 225 I N 1.029 121.600 120.570 0.001 0.000 2.264 225 I HA -0.041 4.129 4.170 0.001 0.000 0.248 225 I C 2.115 178.236 176.117 0.008 0.000 1.111 225 I CA 1.712 63.016 61.300 0.007 0.000 1.382 225 I CB -0.591 37.417 38.000 0.013 0.000 1.060 225 I HN 0.842 nan 8.210 nan 0.000 0.418 226 E N 0.547 120.750 120.200 0.006 0.000 2.077 226 E HA -0.218 4.133 4.350 0.001 0.000 0.193 226 E C 1.887 178.490 176.600 0.006 0.000 0.989 226 E CA 1.579 57.983 56.400 0.007 0.000 0.800 226 E CB -0.303 29.400 29.700 0.005 0.000 0.746 226 E HN 0.505 nan 8.360 nan 0.000 0.452 227 D N -0.213 120.187 120.400 0.001 0.000 2.117 227 D HA -0.149 4.491 4.640 0.001 0.000 0.197 227 D C 1.926 178.227 176.300 0.001 0.000 0.987 227 D CA 0.973 54.972 54.000 -0.001 0.000 0.829 227 D CB -0.563 40.233 40.800 -0.008 0.000 0.961 227 D HN 0.240 nan 8.370 nan 0.000 0.460 228 C N 0.301 119.602 119.300 0.001 0.000 2.413 228 C HA -0.088 4.372 4.460 0.001 0.000 0.276 228 C C 2.974 177.971 174.990 0.011 0.000 1.236 228 C CA 0.225 59.245 59.018 0.004 0.000 1.735 228 C CB -0.875 26.868 27.740 0.006 0.000 2.031 228 C HN 0.170 nan 8.230 nan 0.000 0.474 229 V N 2.515 122.438 119.914 0.015 0.000 2.295 229 V HA -0.252 3.869 4.120 0.001 0.000 0.246 229 V C 2.619 178.727 176.094 0.023 0.000 1.049 229 V CA 2.404 64.717 62.300 0.021 0.000 1.024 229 V CB -0.813 31.023 31.823 0.021 0.000 0.648 229 V HN 0.721 nan 8.190 nan 0.000 0.447 230 K N -0.274 120.138 120.400 0.020 0.000 2.097 230 K HA -0.169 4.151 4.320 0.001 0.000 0.205 230 K C 2.067 178.681 176.600 0.024 0.000 1.050 230 K CA 1.617 57.918 56.287 0.023 0.000 0.938 230 K CB -0.332 32.179 32.500 0.018 0.000 0.718 230 K HN 0.246 nan 8.250 nan 0.000 0.442 231 M N 1.300 120.909 119.600 0.015 0.000 2.229 231 M HA -0.058 4.423 4.480 0.001 0.000 0.264 231 M C 2.294 178.597 176.300 0.004 0.000 1.063 231 M CA 0.898 56.203 55.300 0.009 0.000 1.114 231 M CB -0.632 31.969 32.600 0.002 0.000 1.387 231 M HN 0.033 nan 8.290 nan 0.000 0.420 232 V N 0.326 120.245 119.914 0.008 0.000 2.307 232 V HA -0.242 3.878 4.120 0.001 0.000 0.245 232 V C 2.479 178.591 176.094 0.029 0.000 1.045 232 V CA 1.569 63.870 62.300 0.001 0.000 1.024 232 V CB -0.655 31.177 31.823 0.015 0.000 0.651 232 V HN 0.436 nan 8.190 nan 0.000 0.449 233 R N 0.333 120.872 120.500 0.064 0.000 2.117 233 R HA -0.169 4.171 4.340 0.001 0.000 0.243 233 R C 2.267 178.671 176.300 0.172 0.000 1.143 233 R CA 1.545 57.715 56.100 0.118 0.000 0.968 233 R CB -0.568 29.779 30.300 0.080 0.000 0.863 233 R HN 0.542 nan 8.270 nan 0.000 0.444 234 A N -0.425 122.456 122.820 0.102 0.000 2.119 234 A HA 0.114 4.434 4.320 0.001 0.000 0.217 234 A C 1.542 179.179 177.584 0.088 0.000 1.153 234 A CA 1.316 53.419 52.037 0.111 0.000 0.692 234 A CB 0.080 19.112 19.000 0.054 0.000 0.799 234 A HN 0.508 nan 8.150 nan 0.000 0.458 235 G N -2.810 105.930 108.800 -0.099 0.000 2.273 235 G HA2 0.245 4.205 3.960 0.001 0.000 0.162 235 G HA3 0.245 4.205 3.960 0.001 0.000 0.162 235 G C 0.351 175.043 174.900 -0.347 0.000 1.006 235 G CA -0.014 44.766 45.100 -0.534 0.000 0.704 235 G HN 1.357 nan 8.290 nan 0.000 0.487 236 A N 0.358 123.088 122.820 -0.150 0.000 2.477 236 A HA 0.629 4.950 4.320 0.001 0.000 0.246 236 A C 0.885 178.438 177.584 -0.053 0.000 1.078 236 A CA 1.101 53.098 52.037 -0.066 0.000 0.770 236 A CB 0.241 19.231 19.000 -0.017 0.000 1.011 236 A HN 0.420 nan 8.150 nan 0.000 0.494 237 E N 0.162 120.377 120.200 0.026 0.000 2.511 237 E HA 0.130 4.480 4.350 0.001 0.000 0.209 237 E C 0.253 176.930 176.600 0.129 0.000 0.986 237 E CA 0.038 56.479 56.400 0.069 0.000 0.974 237 E CB 0.534 30.268 29.700 0.057 0.000 1.030 237 E HN 0.600 nan 8.360 nan 0.000 0.490 238 R N 0.581 121.152 120.500 0.117 0.000 2.740 238 R HA 0.500 4.840 4.340 0.001 0.000 0.273 238 R C -1.961 174.323 176.300 -0.028 0.000 0.998 238 R CA -0.433 55.669 56.100 0.002 0.000 0.900 238 R CB 1.164 31.358 30.300 -0.177 0.000 1.223 238 R HN -0.113 nan 8.270 nan 0.000 0.466 239 L N 1.830 123.024 121.223 -0.047 0.000 2.386 239 L HA 0.692 5.033 4.340 0.001 0.000 0.271 239 L C 0.151 176.976 176.870 -0.076 0.000 0.993 239 L CA -1.163 53.648 54.840 -0.048 0.000 0.819 239 L CB 2.455 44.494 42.059 -0.034 0.000 1.294 239 L HN 0.808 nan 8.230 nan 0.000 0.414 240 G N 1.652 110.411 108.800 -0.069 0.000 2.335 240 G HA2 0.768 4.729 3.960 0.001 0.000 0.316 240 G HA3 0.768 4.729 3.960 0.001 0.000 0.316 240 G C -0.859 173.997 174.900 -0.073 0.000 1.129 240 G CA -0.136 44.918 45.100 -0.077 0.000 0.899 240 G HN 0.796 nan 8.290 nan 0.000 0.448 241 A N 1.662 124.420 122.820 -0.102 0.000 2.612 241 A HA 0.731 5.051 4.320 0.001 0.000 0.293 241 A C 0.407 177.915 177.584 -0.126 0.000 1.075 241 A CA -0.288 51.688 52.037 -0.102 0.000 0.680 241 A CB 1.057 19.992 19.000 -0.108 0.000 1.279 241 A HN 0.674 nan 8.150 nan 0.000 0.411 242 S N -0.052 115.582 115.700 -0.111 0.000 2.502 242 S HA 0.245 4.715 4.470 0.001 0.000 0.215 242 S C 1.372 175.925 174.600 -0.079 0.000 1.009 242 S CA 0.755 58.875 58.200 -0.133 0.000 0.908 242 S CB 0.496 63.624 63.200 -0.120 0.000 0.801 242 S HN 1.341 nan 8.310 nan 0.000 0.505 243 A N 1.220 123.997 122.820 -0.072 0.000 2.370 243 A HA 0.518 4.839 4.320 0.001 0.000 0.238 243 A C 1.871 179.409 177.584 -0.077 0.000 1.289 243 A CA 0.410 52.414 52.037 -0.055 0.000 0.885 243 A CB -0.746 18.224 19.000 -0.050 0.000 0.961 243 A HN 0.424 nan 8.150 nan 0.000 0.499 244 G N -0.133 108.581 108.800 -0.142 0.000 2.475 244 G HA2 -0.189 3.772 3.960 0.001 0.000 0.220 244 G HA3 -0.189 3.772 3.960 0.001 0.000 0.220 244 G C 1.401 176.230 174.900 -0.119 0.000 1.125 244 G CA 1.444 46.400 45.100 -0.240 0.000 0.755 244 G HN 0.312 nan 8.290 nan 0.000 0.565 245 V N 0.577 120.391 119.914 -0.167 0.000 2.295 245 V HA -0.171 3.949 4.120 0.001 0.000 0.246 245 V C 2.780 178.772 176.094 -0.169 0.000 1.049 245 V CA 2.282 64.380 62.300 -0.338 0.000 1.024 245 V CB -0.435 31.265 31.823 -0.205 0.000 0.648 245 V HN 0.352 nan 8.190 nan 0.000 0.447 246 K N -0.327 120.029 120.400 -0.072 0.000 2.097 246 K HA -0.106 4.215 4.320 0.001 0.000 0.206 246 K C 2.037 178.625 176.600 -0.020 0.000 1.049 246 K CA 1.547 57.817 56.287 -0.028 0.000 0.933 246 K CB -0.307 32.182 32.500 -0.019 0.000 0.717 246 K HN 0.397 nan 8.250 nan 0.000 0.442 247 I N 0.493 121.046 120.570 -0.030 0.000 2.142 247 I HA -0.289 3.881 4.170 0.001 0.000 0.240 247 I C 2.179 178.304 176.117 0.014 0.000 1.078 247 I CA 1.148 62.443 61.300 -0.008 0.000 1.343 247 I CB -0.290 37.702 38.000 -0.013 0.000 1.046 247 I HN -0.072 nan 8.210 nan 0.000 0.405 248 V N 1.053 120.975 119.914 0.013 0.000 2.343 248 V HA -0.251 3.869 4.120 0.001 0.000 0.247 248 V C 2.138 178.286 176.094 0.090 0.000 1.051 248 V CA 1.801 64.139 62.300 0.064 0.000 1.036 248 V CB -0.935 30.946 31.823 0.095 0.000 0.654 248 V HN 0.435 nan 8.190 nan 0.000 0.451 249 N N 0.273 119.021 118.700 0.080 0.000 2.137 249 N HA -0.222 4.518 4.740 0.001 0.000 0.190 249 N C 1.899 177.442 175.510 0.056 0.000 1.017 249 N CA 1.708 54.813 53.050 0.092 0.000 0.859 249 N CB -0.304 38.231 38.487 0.081 0.000 1.002 249 N HN 0.673 nan 8.380 nan 0.000 0.428 250 E N -0.008 120.214 120.200 0.037 0.000 2.150 250 E HA -0.132 4.219 4.350 0.001 0.000 0.193 250 E C 1.496 178.113 176.600 0.029 0.000 0.985 250 E CA 1.460 57.876 56.400 0.028 0.000 0.814 250 E CB 0.005 29.716 29.700 0.018 0.000 0.752 250 E HN 0.517 nan 8.360 nan 0.000 0.466 251 T N -1.753 112.822 114.554 0.036 0.000 3.007 251 T HA -0.058 4.292 4.350 0.001 0.000 0.270 251 T C 1.679 176.397 174.700 0.031 0.000 1.107 251 T CA 0.608 62.728 62.100 0.033 0.000 1.118 251 T CB -0.193 68.698 68.868 0.038 0.000 0.889 251 T HN 0.109 nan 8.240 nan 0.000 0.506 252 R N 0.077 120.598 120.500 0.036 0.000 2.297 252 R HA 0.379 4.719 4.340 0.001 0.000 0.197 252 R C 0.593 176.904 176.300 0.020 0.000 0.943 252 R CA -0.012 56.105 56.100 0.028 0.000 1.038 252 R CB -0.129 30.192 30.300 0.035 0.000 0.957 252 R HN 0.413 nan 8.270 nan 0.000 0.484 253 L N 0.000 121.235 121.223 0.020 0.000 2.949 253 L HA 0.000 4.340 4.340 0.001 0.000 0.249 253 L CA 0.000 54.849 54.840 0.015 0.000 0.813 253 L CB 0.000 42.068 42.059 0.016 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502