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 1twy_1_H DATA FIRST_RESID 28 DATA SEQUENCE SEITISGSTS VARIXDVLAE KYNQQHPETY VAVQGVGSTA GISLLKKGVA DATA SEQUENCE DIAXTSRYLT ESEAQNTLHT FTLAFDGLAI VVNQANPVTN LTREQLYGIY DATA SEQUENCE KGQITNWKQV GGNDQKIAVV TREASSGTRY SFESLXGLTK TVKDREVSDV DATA SEQUENCE APTALVVNSN SXXKTLVNHN TQAVGFISIG SVDKSVKAIQ FEKADPTSDN DATA SEQUENCE IAKHTYQLSR PFLILHYSDN ADEQTKEFIA FLKSESAKKL IVEYGYIXP 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.632 174.600 0.053 0.000 1.055 28 S CA 0.000 58.225 58.200 0.041 0.000 1.107 28 S CB 0.000 63.218 63.200 0.029 0.000 0.593 29 E N 0.457 120.689 120.200 0.054 0.000 2.200 29 E HA 0.513 4.863 4.350 0.000 0.000 0.283 29 E C -1.246 175.347 176.600 -0.011 0.000 1.015 29 E CA -0.500 55.939 56.400 0.065 0.000 0.819 29 E CB 0.471 30.236 29.700 0.108 0.000 1.081 29 E HN 0.489 nan 8.360 nan 0.000 0.397 30 I N 3.970 124.481 120.570 -0.098 0.000 2.339 30 I HA 0.175 4.345 4.170 0.000 0.000 0.290 30 I C -0.243 175.767 176.117 -0.179 0.000 0.994 30 I CA -0.454 60.758 61.300 -0.147 0.000 1.191 30 I CB 1.873 39.716 38.000 -0.260 0.000 1.343 30 I HN 0.409 nan 8.210 nan 0.000 0.458 31 T N 7.480 121.973 114.554 -0.102 0.000 2.758 31 T HA 0.505 4.855 4.350 0.000 0.000 0.285 31 T C -0.353 174.299 174.700 -0.080 0.000 0.981 31 T CA -0.277 61.768 62.100 -0.092 0.000 0.965 31 T CB 1.237 70.082 68.868 -0.038 0.000 0.927 31 T HN 0.378 nan 8.240 nan 0.000 0.448 32 I N 2.724 123.233 120.570 -0.102 0.000 2.406 32 I HA 0.571 4.741 4.170 0.000 0.000 0.290 32 I C -0.675 175.401 176.117 -0.068 0.000 0.999 32 I CA -0.132 61.129 61.300 -0.065 0.000 1.124 32 I CB 1.016 38.995 38.000 -0.035 0.000 1.289 32 I HN 0.536 nan 8.210 nan 0.000 0.441 33 S N 4.656 120.319 115.700 -0.061 0.000 2.548 33 S HA 1.001 5.471 4.470 0.000 0.000 0.286 33 S C -0.065 174.486 174.600 -0.081 0.000 1.098 33 S CA -0.069 58.093 58.200 -0.064 0.000 0.930 33 S CB 1.867 65.040 63.200 -0.045 0.000 1.070 33 S HN 1.155 nan 8.310 nan 0.000 0.480 34 G N 1.225 109.972 108.800 -0.090 0.000 2.233 34 G HA2 0.131 4.091 3.960 0.000 0.000 0.162 34 G HA3 0.131 4.091 3.960 0.000 0.000 0.162 34 G C -0.307 174.515 174.900 -0.130 0.000 1.327 34 G CA -0.259 44.777 45.100 -0.107 0.000 1.187 34 G HN 1.067 nan 8.290 nan 0.000 0.479 35 S N 0.785 116.384 115.700 -0.167 0.000 2.702 35 S HA 0.263 4.733 4.470 0.000 0.000 0.314 35 S C 2.069 176.549 174.600 -0.198 0.000 1.244 35 S CA 1.628 59.708 58.200 -0.200 0.000 1.058 35 S CB 0.298 63.324 63.200 -0.290 0.000 0.783 35 S HN 1.912 nan 8.310 nan 0.000 0.503 36 T N 2.680 117.145 114.554 -0.148 0.000 2.951 36 T HA -0.063 4.287 4.350 0.000 0.000 0.268 36 T C 1.875 176.499 174.700 -0.127 0.000 1.073 36 T CA 1.262 63.295 62.100 -0.111 0.000 1.134 36 T CB -0.417 68.414 68.868 -0.061 0.000 0.884 36 T HN 0.530 nan 8.240 nan 0.000 0.479 37 S N 1.241 116.835 115.700 -0.178 0.000 2.368 37 S HA -0.014 4.456 4.470 0.000 0.000 0.224 37 S C 2.178 176.484 174.600 -0.491 0.000 1.029 37 S CA 1.076 59.162 58.200 -0.191 0.000 0.988 37 S CB -0.485 62.626 63.200 -0.148 0.000 0.838 37 S HN 0.415 nan 8.310 nan 0.000 0.462 38 V N 1.946 121.393 119.914 -0.778 0.000 2.591 38 V HA -0.033 4.087 4.120 0.000 0.000 0.249 38 V C 2.596 178.446 176.094 -0.407 0.000 1.053 38 V CA 1.288 63.038 62.300 -0.917 0.000 1.068 38 V CB -1.153 30.192 31.823 -0.796 0.000 0.689 38 V HN 0.514 nan 8.190 nan 0.000 0.462 39 A N 0.228 122.887 122.820 -0.268 0.000 1.978 39 A HA -0.223 4.097 4.320 0.000 0.000 0.220 39 A C 2.368 179.898 177.584 -0.090 0.000 1.170 39 A CA 1.577 53.523 52.037 -0.151 0.000 0.636 39 A CB -0.470 18.463 19.000 -0.112 0.000 0.810 39 A HN 0.500 nan 8.150 nan 0.000 0.448 40 R N -1.171 119.292 120.500 -0.062 0.000 2.096 40 R HA -0.105 4.235 4.340 0.000 0.000 0.240 40 R C 1.038 177.343 176.300 0.008 0.000 1.139 40 R CA 1.273 57.388 56.100 0.024 0.000 0.952 40 R CB -0.643 29.730 30.300 0.122 0.000 0.854 40 R HN 0.550 nan 8.270 nan 0.000 0.436 44 V N 2.016 121.910 119.914 -0.033 0.000 2.358 44 V HA -0.127 3.993 4.120 0.000 0.000 0.246 44 V C 2.647 178.777 176.094 0.059 0.000 1.047 44 V CA 1.405 63.683 62.300 -0.037 0.000 1.035 44 V CB -0.473 31.190 31.823 -0.267 0.000 0.658 44 V HN 0.165 nan 8.190 nan 0.000 0.452 45 L N 0.215 121.495 121.223 0.095 0.000 2.017 45 L HA -0.143 4.197 4.340 0.000 0.000 0.208 45 L C 2.756 179.841 176.870 0.359 0.000 1.073 45 L CA 1.687 56.693 54.840 0.277 0.000 0.745 45 L CB -0.815 41.390 42.059 0.243 0.000 0.894 45 L HN 0.352 nan 8.230 nan 0.000 0.432 46 A N 0.037 122.997 122.820 0.233 0.000 1.898 46 A HA -0.244 4.076 4.320 0.000 0.000 0.216 46 A C 2.172 179.801 177.584 0.075 0.000 1.181 46 A CA 1.764 53.868 52.037 0.112 0.000 0.620 46 A CB -0.477 18.477 19.000 -0.077 0.000 0.819 46 A HN 0.443 nan 8.150 nan 0.000 0.442 47 E N 0.564 120.808 120.200 0.075 0.000 2.058 47 E HA -0.251 4.098 4.350 0.000 0.000 0.194 47 E C 1.961 178.619 176.600 0.096 0.000 0.997 47 E CA 2.123 58.569 56.400 0.076 0.000 0.801 47 E CB -0.259 29.487 29.700 0.076 0.000 0.746 47 E HN 0.617 nan 8.360 nan 0.000 0.450 48 K N -1.209 119.273 120.400 0.137 0.000 2.025 48 K HA -0.207 4.113 4.320 0.000 0.000 0.207 48 K C 2.288 178.935 176.600 0.079 0.000 1.049 48 K CA 1.391 57.761 56.287 0.139 0.000 0.933 48 K CB -0.534 32.108 32.500 0.236 0.000 0.714 48 K HN 0.245 nan 8.250 nan 0.000 0.438 49 Y N 1.952 122.182 120.300 -0.117 0.000 2.165 49 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 49 Y C 1.883 177.749 175.900 -0.057 0.000 1.155 49 Y CA 2.042 59.974 58.100 -0.279 0.000 1.164 49 Y CB -0.235 38.000 38.460 -0.376 0.000 0.978 49 Y HN 0.250 nan 8.280 nan 0.000 0.513 50 N N 0.210 118.947 118.700 0.063 0.000 2.120 50 N HA -0.183 4.557 4.740 0.000 0.000 0.188 50 N C 1.693 177.212 175.510 0.015 0.000 1.024 50 N CA 1.774 54.850 53.050 0.044 0.000 0.852 50 N CB -0.458 38.075 38.487 0.078 0.000 1.003 50 N HN 0.569 nan 8.380 nan 0.000 0.424 51 Q N 0.327 120.135 119.800 0.014 0.000 2.170 51 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 51 Q C 1.612 177.577 176.000 -0.059 0.000 0.976 51 Q CA 1.094 56.894 55.803 -0.004 0.000 0.858 51 Q CB -0.086 28.660 28.738 0.013 0.000 0.907 51 Q HN 0.513 nan 8.270 nan 0.000 0.433 52 Q N -0.762 118.974 119.800 -0.107 0.000 2.398 52 Q HA 0.027 4.367 4.340 0.000 0.000 0.204 52 Q C -0.038 175.706 176.000 -0.426 0.000 0.932 52 Q CA 0.398 56.067 55.803 -0.224 0.000 0.916 52 Q CB 0.648 29.244 28.738 -0.236 0.000 1.024 52 Q HN 0.392 nan 8.270 nan 0.000 0.504 53 H N -0.193 118.688 119.070 -0.315 0.000 2.675 53 H HA 0.165 4.721 4.556 -0.000 0.000 0.258 53 H C -2.030 173.209 175.328 -0.150 0.000 1.271 53 H CA -1.818 54.050 56.048 -0.300 0.000 1.462 53 H CB 1.536 30.967 29.762 -0.551 0.000 1.467 53 H HN 0.047 nan 8.280 nan 0.000 0.501 54 P HA -0.142 nan 4.420 nan 0.000 0.228 54 P C 1.537 178.849 177.300 0.020 0.000 1.151 54 P CA 0.792 63.888 63.100 -0.007 0.000 0.770 54 P CB 0.390 32.074 31.700 -0.027 0.000 0.786 55 E N 0.190 120.411 120.200 0.034 0.000 2.435 55 E HA -0.031 4.319 4.350 0.000 0.000 0.195 55 E C 0.537 177.175 176.600 0.063 0.000 1.029 55 E CA 0.815 57.243 56.400 0.046 0.000 0.865 55 E CB -0.597 29.134 29.700 0.052 0.000 0.833 55 E HN 0.237 nan 8.360 nan 0.000 0.510 56 T N -2.095 112.507 114.554 0.080 0.000 2.865 56 T HA 0.499 4.849 4.350 0.000 0.000 0.294 56 T C -1.721 173.056 174.700 0.129 0.000 1.119 56 T CA -0.928 61.224 62.100 0.087 0.000 1.007 56 T CB 1.740 70.656 68.868 0.080 0.000 1.225 56 T HN 0.133 nan 8.240 nan 0.000 0.515 57 Y N 1.298 121.581 120.300 -0.029 0.000 2.331 57 Y HA 0.599 5.149 4.550 0.000 0.000 0.326 57 Y C -1.581 174.254 175.900 -0.110 0.000 1.020 57 Y CA -1.120 56.949 58.100 -0.051 0.000 1.136 57 Y CB 1.501 39.936 38.460 -0.042 0.000 1.157 57 Y HN 0.684 nan 8.280 nan 0.000 0.444 58 V N 6.270 125.710 119.914 -0.789 0.000 2.364 58 V HA 0.712 4.832 4.120 0.000 0.000 0.272 58 V C 0.193 175.674 176.094 -1.021 0.000 1.036 58 V CA -0.298 61.506 62.300 -0.827 0.000 0.880 58 V CB 0.725 31.988 31.823 -0.934 0.000 0.991 58 V HN 0.915 nan 8.190 nan 0.000 0.460 59 A N 5.446 127.861 122.820 -0.675 0.000 2.276 59 A HA 0.759 5.079 4.320 0.000 0.000 0.316 59 A C -0.481 176.967 177.584 -0.227 0.000 1.229 59 A CA -0.456 51.357 52.037 -0.374 0.000 0.851 59 A CB 1.001 19.953 19.000 -0.080 0.000 1.165 59 A HN 0.645 nan 8.150 nan 0.000 0.513 60 V N 3.427 123.248 119.914 -0.155 0.000 2.394 60 V HA 0.349 4.469 4.120 0.000 0.000 0.282 60 V C -0.095 175.960 176.094 -0.064 0.000 1.031 60 V CA -0.280 61.956 62.300 -0.106 0.000 0.881 60 V CB 1.104 32.873 31.823 -0.090 0.000 0.982 60 V HN 0.947 nan 8.190 nan 0.000 0.451 61 Q N 2.922 122.685 119.800 -0.062 0.000 2.339 61 Q HA 0.511 4.851 4.340 0.000 0.000 0.268 61 Q C 0.228 176.194 176.000 -0.055 0.000 1.027 61 Q CA -0.415 55.361 55.803 -0.045 0.000 0.759 61 Q CB 2.170 30.886 28.738 -0.037 0.000 1.244 61 Q HN 0.936 nan 8.270 nan 0.000 0.464 62 G N 1.225 109.995 108.800 -0.050 0.000 2.457 62 G HA2 0.390 4.350 3.960 0.000 0.000 0.316 62 G HA3 0.390 4.350 3.960 0.000 0.000 0.316 62 G C 0.532 175.401 174.900 -0.053 0.000 1.030 62 G CA -0.376 44.687 45.100 -0.060 0.000 1.073 62 G HN 0.527 nan 8.290 nan 0.000 0.430 63 V N 0.131 120.007 119.914 -0.063 0.000 3.337 63 V HA 0.695 4.815 4.120 0.000 0.000 0.307 63 V C 0.814 176.866 176.094 -0.070 0.000 1.505 63 V CA 0.045 62.311 62.300 -0.057 0.000 1.072 63 V CB -0.460 31.335 31.823 -0.047 0.000 0.929 63 V HN 1.733 nan 8.190 nan 0.000 0.455 64 G N 0.725 109.472 108.800 -0.089 0.000 2.705 64 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 64 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 64 G C 0.256 175.089 174.900 -0.111 0.000 1.285 64 G CA -0.065 44.969 45.100 -0.109 0.000 0.800 64 G HN 0.477 nan 8.290 nan 0.000 0.611 65 S N 0.254 115.879 115.700 -0.126 0.000 2.365 65 S HA -0.178 4.292 4.470 0.000 0.000 0.225 65 S C 2.652 177.199 174.600 -0.088 0.000 1.039 65 S CA 2.525 60.657 58.200 -0.114 0.000 1.033 65 S CB -0.439 62.696 63.200 -0.108 0.000 0.887 65 S HN 0.980 nan 8.310 nan 0.000 0.447 66 T N 2.220 116.722 114.554 -0.086 0.000 2.746 66 T HA -0.022 4.328 4.350 0.000 0.000 0.267 66 T C 2.152 176.822 174.700 -0.050 0.000 1.039 66 T CA 1.231 63.295 62.100 -0.060 0.000 1.142 66 T CB -0.526 68.304 68.868 -0.064 0.000 0.866 66 T HN 0.469 nan 8.240 nan 0.000 0.444 67 A N 1.379 124.165 122.820 -0.055 0.000 1.933 67 A HA 0.111 4.431 4.320 0.000 0.000 0.218 67 A C 2.615 180.175 177.584 -0.041 0.000 1.175 67 A CA 1.880 53.891 52.037 -0.043 0.000 0.628 67 A CB -1.407 17.567 19.000 -0.043 0.000 0.814 67 A HN 0.508 nan 8.150 nan 0.000 0.444 68 G N 0.273 109.040 108.800 -0.056 0.000 2.476 68 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 68 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 68 G C 1.530 176.402 174.900 -0.047 0.000 1.164 68 G CA 1.261 46.326 45.100 -0.058 0.000 0.768 68 G HN 0.491 nan 8.290 nan 0.000 0.560 69 I N 0.588 121.130 120.570 -0.047 0.000 2.226 69 I HA -0.189 3.981 4.170 0.000 0.000 0.245 69 I C 3.032 179.143 176.117 -0.010 0.000 1.100 69 I CA 1.377 62.655 61.300 -0.037 0.000 1.374 69 I CB -0.262 37.719 38.000 -0.032 0.000 1.057 69 I HN 0.296 nan 8.210 nan 0.000 0.413 70 S N 0.996 116.691 115.700 -0.008 0.000 2.356 70 S HA -0.142 4.328 4.470 0.000 0.000 0.223 70 S C 2.085 176.694 174.600 0.014 0.000 1.032 70 S CA 1.290 59.493 58.200 0.005 0.000 1.005 70 S CB -0.301 62.898 63.200 -0.003 0.000 0.867 70 S HN 0.322 nan 8.310 nan 0.000 0.449 71 L N 0.710 121.936 121.223 0.004 0.000 2.046 71 L HA -0.085 4.255 4.340 0.000 0.000 0.208 71 L C 2.509 179.399 176.870 0.032 0.000 1.077 71 L CA 1.078 55.924 54.840 0.010 0.000 0.747 71 L CB -0.500 41.556 42.059 -0.005 0.000 0.896 71 L HN 0.377 nan 8.230 nan 0.000 0.432 72 L N -0.136 121.106 121.223 0.032 0.000 2.056 72 L HA -0.184 4.156 4.340 0.000 0.000 0.207 72 L C 2.425 179.399 176.870 0.174 0.000 1.078 72 L CA 1.790 56.672 54.840 0.069 0.000 0.749 72 L CB -0.477 41.573 42.059 -0.015 0.000 0.901 72 L HN 0.062 nan 8.230 nan 0.000 0.433 73 K N -0.372 120.107 120.400 0.133 0.000 2.211 73 K HA -0.125 4.195 4.320 0.000 0.000 0.203 73 K C 1.705 178.363 176.600 0.096 0.000 1.050 73 K CA 1.288 57.670 56.287 0.159 0.000 0.945 73 K CB -0.041 32.522 32.500 0.105 0.000 0.732 73 K HN 0.361 nan 8.250 nan 0.000 0.451 74 K N -0.316 120.124 120.400 0.066 0.000 2.487 74 K HA 0.043 4.363 4.320 0.000 0.000 0.192 74 K C 0.786 177.409 176.600 0.038 0.000 1.027 74 K CA 0.462 56.772 56.287 0.039 0.000 1.054 74 K CB 0.512 33.027 32.500 0.025 0.000 0.824 74 K HN 0.287 nan 8.250 nan 0.000 0.510 75 G N 1.024 109.862 108.800 0.064 0.000 2.168 75 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 75 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 75 G C 0.735 175.663 174.900 0.045 0.000 0.997 75 G CA 0.440 45.576 45.100 0.059 0.000 0.708 75 G HN 0.210 nan 8.290 nan 0.000 0.520 76 V N -0.359 119.579 119.914 0.039 0.000 2.992 76 V HA 0.502 4.622 4.120 0.000 0.000 0.250 76 V C 1.779 177.886 176.094 0.023 0.000 1.090 76 V CA 1.693 64.008 62.300 0.025 0.000 1.101 76 V CB 0.171 32.004 31.823 0.016 0.000 0.743 76 V HN 1.083 nan 8.190 nan 0.000 0.468 77 A N -0.305 122.532 122.820 0.029 0.000 2.312 77 A HA 0.425 4.745 4.320 0.000 0.000 0.328 77 A C 0.595 178.206 177.584 0.044 0.000 1.158 77 A CA -0.410 51.639 52.037 0.019 0.000 0.821 77 A CB 0.637 19.638 19.000 0.002 0.000 1.170 77 A HN 0.251 nan 8.150 nan 0.000 0.490 78 D N 0.515 120.933 120.400 0.031 0.000 2.213 78 D HA 0.118 4.758 4.640 0.000 0.000 0.205 78 D C 0.149 176.485 176.300 0.061 0.000 0.961 78 D CA 1.532 55.567 54.000 0.057 0.000 0.853 78 D CB 0.256 41.075 40.800 0.031 0.000 0.967 78 D HN 0.536 nan 8.370 nan 0.000 0.496 79 I N -0.119 120.468 120.570 0.028 0.000 2.802 79 I HA 0.457 4.627 4.170 0.000 0.000 0.298 79 I C -0.595 175.505 176.117 -0.029 0.000 1.176 79 I CA -0.917 60.396 61.300 0.022 0.000 1.025 79 I CB 2.469 40.509 38.000 0.067 0.000 1.243 79 I HN -0.223 nan 8.210 nan 0.000 0.424 83 S N 0.219 115.836 115.700 -0.138 0.000 2.561 83 S HA 0.515 4.985 4.470 0.000 0.000 0.245 83 S C 0.367 174.975 174.600 0.014 0.000 1.001 83 S CA -0.650 57.530 58.200 -0.035 0.000 1.002 83 S CB -0.626 62.553 63.200 -0.035 0.000 0.805 83 S HN 1.103 nan 8.310 nan 0.000 0.458 84 R N -1.469 118.993 120.500 -0.064 0.000 2.728 84 R HA 0.519 4.859 4.340 0.000 0.000 0.274 84 R C -1.765 174.445 176.300 -0.149 0.000 1.030 84 R CA -1.022 55.030 56.100 -0.080 0.000 0.876 84 R CB 0.214 30.540 30.300 0.043 0.000 1.259 84 R HN 0.084 nan 8.270 nan 0.000 0.468 85 Y N 0.560 120.901 120.300 0.070 0.000 2.314 85 Y HA 0.272 4.822 4.550 -0.000 0.000 0.334 85 Y C 0.547 176.463 175.900 0.027 0.000 1.266 85 Y CA -0.403 57.726 58.100 0.049 0.000 1.391 85 Y CB 0.480 38.975 38.460 0.058 0.000 1.306 85 Y HN 0.297 nan 8.280 nan 0.000 0.558 86 L N 1.643 122.984 121.223 0.197 0.000 2.417 86 L HA 0.218 4.558 4.340 0.000 0.000 0.268 86 L C 0.729 177.651 176.870 0.088 0.000 1.158 86 L CA -0.247 54.651 54.840 0.097 0.000 0.819 86 L CB 0.581 42.674 42.059 0.056 0.000 1.112 86 L HN 0.823 nan 8.230 nan 0.000 0.458 87 T N -1.114 113.476 114.554 0.060 0.000 2.828 87 T HA 0.172 4.522 4.350 0.000 0.000 0.290 87 T C 1.105 175.822 174.700 0.030 0.000 1.019 87 T CA -0.006 62.120 62.100 0.044 0.000 1.031 87 T CB 0.457 69.347 68.868 0.037 0.000 1.001 87 T HN 0.721 nan 8.240 nan 0.000 0.531 88 E N 1.068 121.279 120.200 0.020 0.000 2.160 88 E HA -0.194 4.156 4.350 0.000 0.000 0.195 88 E C 2.002 178.609 176.600 0.013 0.000 0.991 88 E CA 1.581 57.988 56.400 0.011 0.000 0.810 88 E CB -0.550 29.154 29.700 0.005 0.000 0.742 88 E HN 0.694 nan 8.360 nan 0.000 0.466 89 S N 0.565 116.274 115.700 0.015 0.000 2.428 89 S HA -0.088 4.382 4.470 0.000 0.000 0.230 89 S C 1.791 176.402 174.600 0.018 0.000 1.014 89 S CA 0.889 59.098 58.200 0.016 0.000 0.957 89 S CB -0.111 63.099 63.200 0.015 0.000 0.784 89 S HN 0.298 nan 8.310 nan 0.000 0.499 90 E N 1.702 121.914 120.200 0.019 0.000 2.285 90 E HA 0.257 4.607 4.350 0.000 0.000 0.194 90 E C 0.838 177.449 176.600 0.018 0.000 0.997 90 E CA 0.313 56.723 56.400 0.018 0.000 0.845 90 E CB -0.124 29.585 29.700 0.015 0.000 0.782 90 E HN 0.649 nan 8.360 nan 0.000 0.491 91 A N 1.472 124.302 122.820 0.016 0.000 2.498 91 A HA 0.074 4.394 4.320 0.000 0.000 0.239 91 A C -0.012 177.585 177.584 0.023 0.000 1.068 91 A CA 0.424 52.469 52.037 0.013 0.000 0.766 91 A CB 0.342 19.346 19.000 0.006 0.000 1.003 91 A HN 0.084 nan 8.150 nan 0.000 0.497 92 Q N 0.724 120.543 119.800 0.032 0.000 2.456 92 Q HA 0.263 4.603 4.340 0.000 0.000 0.283 92 Q C 0.304 176.337 176.000 0.056 0.000 1.084 92 Q CA -0.700 55.138 55.803 0.059 0.000 0.801 92 Q CB 2.064 30.872 28.738 0.115 0.000 1.434 92 Q HN 0.907 nan 8.270 nan 0.000 0.419 93 N N -0.649 118.087 118.700 0.060 0.000 2.250 93 N HA -0.120 4.620 4.740 0.000 0.000 0.181 93 N C 1.246 176.809 175.510 0.088 0.000 1.017 93 N CA 1.550 54.629 53.050 0.047 0.000 0.866 93 N CB 0.355 38.862 38.487 0.034 0.000 0.985 93 N HN 0.609 nan 8.380 nan 0.000 0.429 94 T N -1.133 113.514 114.554 0.155 0.000 3.148 94 T HA 0.101 4.451 4.350 0.000 0.000 0.253 94 T C 0.411 175.370 174.700 0.432 0.000 1.134 94 T CA -0.125 62.132 62.100 0.263 0.000 1.051 94 T CB -0.118 68.869 68.868 0.199 0.000 0.959 94 T HN -0.030 nan 8.240 nan 0.000 0.525 95 L N 2.756 124.153 121.223 0.290 0.000 2.331 95 L HA 0.457 4.797 4.340 0.000 0.000 0.278 95 L C -0.847 176.060 176.870 0.061 0.000 1.106 95 L CA -0.410 54.488 54.840 0.097 0.000 0.824 95 L CB 0.283 42.342 42.059 -0.001 0.000 1.142 95 L HN 0.190 nan 8.230 nan 0.000 0.443 96 H N 1.644 120.530 119.070 -0.306 0.000 2.529 96 H HA 0.741 5.297 4.556 -0.000 0.000 0.348 96 H C -0.326 174.810 175.328 -0.321 0.000 1.152 96 H CA -0.348 55.518 56.048 -0.304 0.000 1.202 96 H CB 1.693 31.208 29.762 -0.412 0.000 1.562 96 H HN 0.720 nan 8.280 nan 0.000 0.515 97 T N 0.170 114.710 114.554 -0.024 0.000 2.893 97 T HA 0.699 5.049 4.350 0.000 0.000 0.291 97 T C -0.908 173.902 174.700 0.183 0.000 1.028 97 T CA -0.953 61.149 62.100 0.003 0.000 0.995 97 T CB 1.155 70.011 68.868 -0.019 0.000 1.051 97 T HN 0.469 nan 8.240 nan 0.000 0.470 98 F N -1.466 118.506 119.950 0.036 0.000 2.631 98 F HA 0.736 5.263 4.527 0.000 0.000 0.308 98 F C -0.831 174.961 175.800 -0.013 0.000 1.097 98 F CA -1.151 56.865 58.000 0.027 0.000 0.952 98 F CB 1.043 40.068 39.000 0.042 0.000 1.307 98 F HN 0.526 nan 8.300 nan 0.000 0.450 99 T N 3.831 118.423 114.554 0.062 0.000 2.728 99 T HA 0.238 4.588 4.350 0.000 0.000 0.296 99 T C 0.815 175.473 174.700 -0.070 0.000 0.940 99 T CA -0.237 61.798 62.100 -0.109 0.000 1.013 99 T CB 1.173 69.945 68.868 -0.160 0.000 0.912 99 T HN 0.756 nan 8.240 nan 0.000 0.484 100 L N 3.670 124.791 121.223 -0.169 0.000 2.109 100 L HA 0.427 4.767 4.340 0.000 0.000 0.207 100 L C 0.784 177.582 176.870 -0.119 0.000 1.086 100 L CA 1.288 56.082 54.840 -0.077 0.000 0.760 100 L CB -0.236 41.756 42.059 -0.111 0.000 0.910 100 L HN 0.802 nan 8.230 nan 0.000 0.437 101 A N -2.907 119.776 122.820 -0.229 0.000 2.544 101 A HA 0.514 4.834 4.320 0.000 0.000 0.291 101 A C -1.671 175.616 177.584 -0.496 0.000 1.055 101 A CA -0.644 51.214 52.037 -0.298 0.000 0.651 101 A CB 0.114 18.985 19.000 -0.215 0.000 1.296 101 A HN -0.071 nan 8.150 nan 0.000 0.431 102 F N 0.693 120.575 119.950 -0.112 0.000 2.450 102 F HA 0.592 5.119 4.527 -0.000 0.000 0.332 102 F C 0.103 175.758 175.800 -0.242 0.000 1.093 102 F CA -0.530 57.377 58.000 -0.155 0.000 1.003 102 F CB 1.939 40.926 39.000 -0.022 0.000 1.151 102 F HN 0.572 nan 8.300 nan 0.000 0.474 103 D N 1.160 121.490 120.400 -0.116 0.000 2.381 103 D HA 0.472 5.112 4.640 0.000 0.000 0.235 103 D C -0.041 176.276 176.300 0.028 0.000 1.068 103 D CA -0.160 53.783 54.000 -0.094 0.000 0.832 103 D CB 1.208 41.828 40.800 -0.300 0.000 1.101 103 D HN 0.682 nan 8.370 nan 0.000 0.515 104 G N 2.980 111.801 108.800 0.034 0.000 2.425 104 G HA2 0.564 4.524 3.960 0.000 0.000 0.302 104 G HA3 0.564 4.524 3.960 0.000 0.000 0.302 104 G C -0.606 174.339 174.900 0.074 0.000 1.159 104 G CA -0.601 44.534 45.100 0.059 0.000 0.865 104 G HN 0.533 nan 8.290 nan 0.000 0.515 105 L N 1.027 122.327 121.223 0.129 0.000 2.341 105 L HA 0.638 4.978 4.340 0.000 0.000 0.278 105 L C 0.405 177.377 176.870 0.170 0.000 1.005 105 L CA -0.963 53.950 54.840 0.122 0.000 0.818 105 L CB 1.965 44.079 42.059 0.092 0.000 1.259 105 L HN 0.617 nan 8.230 nan 0.000 0.418 106 A N 4.289 127.177 122.820 0.114 0.000 2.312 106 A HA 0.741 5.061 4.320 0.000 0.000 0.326 106 A C -0.482 177.185 177.584 0.139 0.000 1.172 106 A CA -0.561 51.546 52.037 0.117 0.000 0.821 106 A CB 0.911 19.933 19.000 0.036 0.000 1.166 106 A HN 0.499 nan 8.150 nan 0.000 0.493 107 I N 2.824 123.502 120.570 0.181 0.000 2.353 107 I HA 0.412 4.582 4.170 0.000 0.000 0.293 107 I C 0.099 176.309 176.117 0.155 0.000 0.992 107 I CA -0.338 61.073 61.300 0.184 0.000 1.268 107 I CB 0.896 39.045 38.000 0.247 0.000 1.387 107 I HN 0.485 nan 8.210 nan 0.000 0.478 108 V N 5.891 125.884 119.914 0.132 0.000 2.735 108 V HA 0.915 5.035 4.120 0.000 0.000 0.310 108 V C -0.315 175.839 176.094 0.099 0.000 1.061 108 V CA -0.680 61.672 62.300 0.088 0.000 0.913 108 V CB 1.656 33.503 31.823 0.040 0.000 1.005 108 V HN 0.567 nan 8.190 nan 0.000 0.428 109 V N 0.579 120.526 119.914 0.054 0.000 3.158 109 V HA 0.650 4.770 4.120 0.000 0.000 0.311 109 V C -0.035 176.039 176.094 -0.032 0.000 1.181 109 V CA -0.917 61.389 62.300 0.011 0.000 1.054 109 V CB 1.884 33.653 31.823 -0.089 0.000 1.085 109 V HN 1.106 nan 8.190 nan 0.000 0.446 110 N N 0.463 119.120 118.700 -0.071 0.000 2.508 110 N HA 0.028 4.768 4.740 0.000 0.000 0.264 110 N C 0.778 176.237 175.510 -0.084 0.000 1.216 110 N CA 0.295 53.306 53.050 -0.066 0.000 0.943 110 N CB 1.715 40.155 38.487 -0.078 0.000 1.113 110 N HN 0.940 nan 8.380 nan 0.000 0.447 111 Q N 3.215 122.979 119.800 -0.059 0.000 2.181 111 Q HA -0.076 4.264 4.340 0.000 0.000 0.205 111 Q C 1.416 177.372 176.000 -0.074 0.000 0.980 111 Q CA 2.094 57.864 55.803 -0.056 0.000 0.862 111 Q CB -0.300 28.413 28.738 -0.041 0.000 0.905 111 Q HN 0.706 nan 8.270 nan 0.000 0.429 112 A N 0.077 122.844 122.820 -0.089 0.000 2.206 112 A HA -0.000 4.320 4.320 0.000 0.000 0.211 112 A C 0.807 178.309 177.584 -0.136 0.000 1.158 112 A CA 0.146 52.125 52.037 -0.096 0.000 0.761 112 A CB -0.417 18.532 19.000 -0.086 0.000 0.801 112 A HN 0.331 nan 8.150 nan 0.000 0.473 113 N N 0.833 119.419 118.700 -0.190 0.000 2.470 113 N HA 0.148 4.888 4.740 0.000 0.000 0.268 113 N C -1.891 173.499 175.510 -0.201 0.000 1.136 113 N CA -1.866 51.005 53.050 -0.298 0.000 0.961 113 N CB 1.390 39.590 38.487 -0.478 0.000 1.067 113 N HN 0.030 nan 8.380 nan 0.000 0.468 114 P HA -0.041 nan 4.420 nan 0.000 0.233 114 P C 0.167 177.430 177.300 -0.062 0.000 1.167 114 P CA 0.280 63.327 63.100 -0.088 0.000 0.770 114 P CB 0.289 31.955 31.700 -0.057 0.000 0.837 115 V N 1.852 121.711 119.914 -0.091 0.000 2.599 115 V HA 0.004 4.124 4.120 0.000 0.000 0.300 115 V C 1.847 177.945 176.094 0.006 0.000 1.034 115 V CA 1.420 63.712 62.300 -0.014 0.000 1.115 115 V CB 0.350 32.182 31.823 0.016 0.000 0.934 115 V HN 0.242 nan 8.190 nan 0.000 0.485 116 T N 0.475 115.054 114.554 0.043 0.000 3.010 116 T HA 0.240 4.590 4.350 0.000 0.000 0.257 116 T C 0.370 175.122 174.700 0.087 0.000 1.020 116 T CA -0.015 62.115 62.100 0.049 0.000 0.938 116 T CB -0.042 68.847 68.868 0.036 0.000 1.049 116 T HN 0.587 nan 8.240 nan 0.000 0.522 117 N N -0.157 118.610 118.700 0.111 0.000 2.636 117 N HA 0.517 5.257 4.740 0.000 0.000 0.261 117 N C -2.236 173.366 175.510 0.154 0.000 1.195 117 N CA -0.731 52.396 53.050 0.128 0.000 0.902 117 N CB 1.377 39.913 38.487 0.081 0.000 1.627 117 N HN 0.168 nan 8.380 nan 0.000 0.491 118 L N 1.470 122.801 121.223 0.180 0.000 2.408 118 L HA 0.583 4.923 4.340 0.000 0.000 0.268 118 L C 0.444 177.335 176.870 0.035 0.000 0.986 118 L CA -0.998 53.945 54.840 0.173 0.000 0.820 118 L CB 2.103 44.335 42.059 0.289 0.000 1.303 118 L HN 0.771 nan 8.230 nan 0.000 0.411 119 T N -1.749 112.787 114.554 -0.029 0.000 2.813 119 T HA 0.153 4.503 4.350 0.000 0.000 0.297 119 T C 1.106 175.720 174.700 -0.144 0.000 1.036 119 T CA -0.286 61.709 62.100 -0.175 0.000 1.044 119 T CB 1.272 70.079 68.868 -0.101 0.000 0.993 119 T HN 0.737 nan 8.240 nan 0.000 0.535 120 R N 0.614 120.937 120.500 -0.295 0.000 2.083 120 R HA -0.160 4.180 4.340 0.000 0.000 0.237 120 R C 2.315 178.671 176.300 0.093 0.000 1.137 120 R CA 2.159 58.254 56.100 -0.008 0.000 0.951 120 R CB -0.410 29.862 30.300 -0.047 0.000 0.851 120 R HN 0.892 nan 8.270 nan 0.000 0.434 121 E N -0.053 120.156 120.200 0.014 0.000 2.077 121 E HA -0.241 4.109 4.350 0.000 0.000 0.193 121 E C 2.246 178.929 176.600 0.138 0.000 0.989 121 E CA 1.526 57.956 56.400 0.049 0.000 0.800 121 E CB 0.002 29.703 29.700 0.001 0.000 0.746 121 E HN 0.516 nan 8.360 nan 0.000 0.452 122 Q N 0.227 120.093 119.800 0.110 0.000 2.050 122 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 122 Q C 2.317 178.420 176.000 0.172 0.000 0.980 122 Q CA 1.001 56.876 55.803 0.121 0.000 0.840 122 Q CB -0.126 28.675 28.738 0.106 0.000 0.898 122 Q HN 0.179 nan 8.270 nan 0.000 0.424 123 L N -0.167 121.204 121.223 0.248 0.000 2.083 123 L HA -0.187 4.153 4.340 0.000 0.000 0.209 123 L C 2.162 179.216 176.870 0.307 0.000 1.083 123 L CA 1.643 56.680 54.840 0.329 0.000 0.752 123 L CB -0.602 41.714 42.059 0.428 0.000 0.899 123 L HN 0.229 nan 8.230 nan 0.000 0.433 124 Y N -0.044 120.328 120.300 0.120 0.000 2.097 124 Y HA -0.152 4.398 4.550 -0.000 0.000 0.282 124 Y C 2.291 178.236 175.900 0.076 0.000 1.152 124 Y CA 2.013 60.151 58.100 0.063 0.000 1.136 124 Y CB -0.844 37.622 38.460 0.010 0.000 0.975 124 Y HN 0.179 nan 8.280 nan 0.000 0.498 125 G N 0.541 109.435 108.800 0.157 0.000 2.442 125 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 125 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 125 G C 1.704 176.562 174.900 -0.071 0.000 1.141 125 G CA 1.348 46.460 45.100 0.019 0.000 0.763 125 G HN 0.524 nan 8.290 nan 0.000 0.554 126 I N -0.835 119.716 120.570 -0.032 0.000 2.099 126 I HA -0.201 3.969 4.170 0.000 0.000 0.239 126 I C 2.411 178.430 176.117 -0.163 0.000 1.066 126 I CA 1.184 62.411 61.300 -0.121 0.000 1.324 126 I CB -0.288 37.649 38.000 -0.105 0.000 1.037 126 I HN 0.113 nan 8.210 nan 0.000 0.401 127 Y N 0.912 121.171 120.300 -0.067 0.000 2.421 127 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 127 Y C 2.338 178.153 175.900 -0.142 0.000 1.136 127 Y CA 1.038 59.113 58.100 -0.042 0.000 1.255 127 Y CB -0.116 38.383 38.460 0.066 0.000 0.991 127 Y HN 0.009 nan 8.280 nan 0.000 0.552 128 K N -0.777 119.515 120.400 -0.180 0.000 2.366 128 K HA 0.110 4.430 4.320 0.000 0.000 0.198 128 K C 1.578 178.090 176.600 -0.147 0.000 1.044 128 K CA 0.952 57.099 56.287 -0.233 0.000 0.973 128 K CB -0.272 31.970 32.500 -0.431 0.000 0.767 128 K HN 0.393 nan 8.250 nan 0.000 0.475 129 G N 1.529 110.243 108.800 -0.144 0.000 2.141 129 G HA2 -0.320 3.640 3.960 0.000 0.000 0.242 129 G HA3 -0.320 3.640 3.960 0.000 0.000 0.242 129 G C 0.801 175.641 174.900 -0.100 0.000 0.982 129 G CA 0.638 45.665 45.100 -0.122 0.000 0.662 129 G HN 0.400 nan 8.290 nan 0.000 0.527 130 Q N -0.564 119.178 119.800 -0.097 0.000 2.096 130 Q HA 0.259 4.599 4.340 0.000 0.000 0.197 130 Q C 1.312 177.275 176.000 -0.063 0.000 0.964 130 Q CA 0.867 56.635 55.803 -0.060 0.000 0.838 130 Q CB 0.405 29.129 28.738 -0.024 0.000 0.906 130 Q HN 0.665 nan 8.270 nan 0.000 0.444 131 I N 1.571 122.090 120.570 -0.085 0.000 2.315 131 I HA 0.045 4.215 4.170 0.000 0.000 0.291 131 I C 0.614 176.632 176.117 -0.166 0.000 1.006 131 I CA -0.079 61.159 61.300 -0.103 0.000 1.265 131 I CB 1.551 39.492 38.000 -0.099 0.000 1.387 131 I HN 0.192 nan 8.210 nan 0.000 0.475 132 T N 0.824 115.288 114.554 -0.150 0.000 3.003 132 T HA 0.179 4.529 4.350 0.000 0.000 0.261 132 T C 0.471 175.057 174.700 -0.189 0.000 1.003 132 T CA -0.251 61.750 62.100 -0.165 0.000 0.917 132 T CB 0.102 68.909 68.868 -0.101 0.000 1.084 132 T HN 0.455 nan 8.240 nan 0.000 0.522 133 N N -0.656 117.935 118.700 -0.181 0.000 2.310 133 N HA 0.225 4.965 4.740 0.000 0.000 0.292 133 N C -0.453 174.992 175.510 -0.109 0.000 1.049 133 N CA -0.635 52.341 53.050 -0.123 0.000 0.849 133 N CB 1.575 40.049 38.487 -0.022 0.000 1.532 133 N HN 0.169 nan 8.380 nan 0.000 0.479 134 W N 2.709 124.014 121.300 0.008 0.000 2.341 134 W HA -0.176 4.484 4.660 0.000 0.000 0.283 134 W C 2.212 178.741 176.519 0.017 0.000 1.215 134 W CA 1.061 58.415 57.345 0.015 0.000 1.211 134 W CB 0.217 29.685 29.460 0.014 0.000 1.131 134 W HN 0.618 nan 8.180 nan 0.000 0.552 135 K N 0.586 121.106 120.400 0.200 0.000 2.362 135 K HA -0.153 4.167 4.320 0.000 0.000 0.200 135 K C 1.447 178.102 176.600 0.091 0.000 1.046 135 K CA 1.410 57.775 56.287 0.130 0.000 0.952 135 K CB -0.532 32.021 32.500 0.088 0.000 0.753 135 K HN 0.259 nan 8.250 nan 0.000 0.466 136 Q N 0.953 120.790 119.800 0.062 0.000 2.369 136 Q HA -0.037 4.303 4.340 0.000 0.000 0.206 136 Q C 1.217 177.249 176.000 0.053 0.000 0.963 136 Q CA 1.233 57.056 55.803 0.034 0.000 0.894 136 Q CB 0.382 29.116 28.738 -0.006 0.000 0.965 136 Q HN 0.428 nan 8.270 nan 0.000 0.475 137 V N -5.094 114.880 119.914 0.101 0.000 2.991 137 V HA 0.610 4.730 4.120 0.000 0.000 0.355 137 V C 0.682 176.869 176.094 0.154 0.000 1.384 137 V CA 0.150 62.527 62.300 0.128 0.000 1.171 137 V CB 0.206 32.124 31.823 0.159 0.000 1.190 137 V HN 0.251 nan 8.190 nan 0.000 0.540 138 G N -0.874 108.002 108.800 0.126 0.000 2.176 138 G HA2 -0.077 3.883 3.960 0.000 0.000 0.232 138 G HA3 -0.077 3.883 3.960 0.000 0.000 0.232 138 G C 0.568 175.532 174.900 0.107 0.000 0.986 138 G CA 0.078 45.238 45.100 0.101 0.000 0.643 138 G HN 1.408 nan 8.290 nan 0.000 0.522 139 G N -0.366 108.532 108.800 0.162 0.000 2.857 139 G HA2 0.576 4.536 3.960 0.000 0.000 0.217 139 G HA3 0.576 4.536 3.960 0.000 0.000 0.217 139 G C 0.001 174.973 174.900 0.119 0.000 1.357 139 G CA -0.282 44.897 45.100 0.131 0.000 1.033 139 G HN 0.442 nan 8.290 nan 0.000 0.571 140 N N 0.146 118.899 118.700 0.088 0.000 2.444 140 N HA 0.204 4.944 4.740 0.000 0.000 0.255 140 N C -0.813 174.780 175.510 0.137 0.000 1.255 140 N CA -0.294 52.801 53.050 0.075 0.000 0.933 140 N CB 0.909 39.409 38.487 0.021 0.000 1.143 140 N HN 0.354 nan 8.380 nan 0.000 0.453 141 D N 1.583 122.039 120.400 0.092 0.000 2.416 141 D HA 0.025 4.665 4.640 0.000 0.000 0.240 141 D C -1.034 175.327 176.300 0.101 0.000 1.250 141 D CA 0.488 54.542 54.000 0.091 0.000 0.967 141 D CB -0.252 40.581 40.800 0.056 0.000 1.059 141 D HN 0.362 nan 8.370 nan 0.000 0.512 142 Q N 2.854 122.745 119.800 0.152 0.000 2.430 142 Q HA 0.110 4.450 4.340 0.000 0.000 0.253 142 Q C -1.249 174.863 176.000 0.186 0.000 0.945 142 Q CA -0.891 55.014 55.803 0.171 0.000 0.964 142 Q CB 1.249 30.114 28.738 0.212 0.000 1.460 142 Q HN 0.263 nan 8.270 nan 0.000 0.428 143 K N 3.888 124.347 120.400 0.099 0.000 2.436 143 K HA 0.184 4.504 4.320 0.000 0.000 0.275 143 K C -0.527 176.095 176.600 0.037 0.000 0.999 143 K CA -0.017 56.286 56.287 0.026 0.000 0.980 143 K CB 0.451 32.956 32.500 0.009 0.000 0.919 143 K HN 0.548 nan 8.250 nan 0.000 0.484 144 I N 3.168 123.651 120.570 -0.145 0.000 2.474 144 I HA 0.132 4.302 4.170 0.000 0.000 0.287 144 I C 0.126 176.192 176.117 -0.086 0.000 1.048 144 I CA -0.399 60.765 61.300 -0.226 0.000 1.383 144 I CB 1.482 39.093 38.000 -0.648 0.000 1.412 144 I HN 0.621 nan 8.210 nan 0.000 0.531 145 A N 6.986 129.821 122.820 0.024 0.000 2.249 145 A HA 0.582 4.902 4.320 0.000 0.000 0.314 145 A C -0.438 177.117 177.584 -0.049 0.000 1.290 145 A CA -0.485 51.547 52.037 -0.009 0.000 0.893 145 A CB 0.567 19.587 19.000 0.034 0.000 1.165 145 A HN 0.471 nan 8.150 nan 0.000 0.530 146 V N 3.891 123.720 119.914 -0.142 0.000 2.432 146 V HA 0.317 4.437 4.120 0.000 0.000 0.271 146 V C 0.031 176.044 176.094 -0.135 0.000 1.046 146 V CA -0.229 61.919 62.300 -0.254 0.000 0.945 146 V CB 1.046 32.621 31.823 -0.413 0.000 0.992 146 V HN 0.588 nan 8.190 nan 0.000 0.471 147 V N 4.273 124.145 119.914 -0.070 0.000 2.495 147 V HA 0.678 4.798 4.120 0.000 0.000 0.298 147 V C 0.143 176.261 176.094 0.039 0.000 1.031 147 V CA -0.199 62.090 62.300 -0.018 0.000 0.871 147 V CB 1.777 33.574 31.823 -0.044 0.000 0.988 147 V HN 0.948 nan 8.190 nan 0.000 0.432 148 T N 3.618 118.191 114.554 0.031 0.000 2.742 148 T HA 0.588 4.938 4.350 0.000 0.000 0.282 148 T C -0.471 174.189 174.700 -0.066 0.000 1.025 148 T CA -0.675 61.462 62.100 0.062 0.000 1.020 148 T CB 1.832 70.919 68.868 0.365 0.000 1.317 148 T HN 0.549 nan 8.240 nan 0.000 0.538 149 R N 1.346 121.864 120.500 0.029 0.000 2.705 149 R HA 0.399 4.739 4.340 0.000 0.000 0.246 149 R C 0.225 176.576 176.300 0.084 0.000 1.142 149 R CA -0.701 55.413 56.100 0.024 0.000 1.114 149 R CB 0.432 30.769 30.300 0.062 0.000 1.256 149 R HN 0.844 nan 8.270 nan 0.000 0.536 150 E N 0.198 120.436 120.200 0.064 0.000 2.425 150 E HA 0.031 4.381 4.350 0.000 0.000 0.258 150 E C 0.363 177.018 176.600 0.092 0.000 1.151 150 E CA 0.236 56.675 56.400 0.065 0.000 0.958 150 E CB 0.428 30.155 29.700 0.045 0.000 0.968 150 E HN 0.539 nan 8.360 nan 0.000 0.451 151 A N 2.129 124.997 122.820 0.081 0.000 2.019 151 A HA -0.174 4.146 4.320 0.000 0.000 0.219 151 A C 2.054 179.698 177.584 0.099 0.000 1.164 151 A CA 1.836 53.930 52.037 0.095 0.000 0.644 151 A CB -0.639 18.406 19.000 0.074 0.000 0.805 151 A HN 0.697 nan 8.150 nan 0.000 0.449 152 S N -0.757 114.988 115.700 0.076 0.000 2.593 152 S HA 0.150 4.620 4.470 0.000 0.000 0.217 152 S C 0.866 175.509 174.600 0.072 0.000 0.966 152 S CA 0.438 58.675 58.200 0.060 0.000 0.914 152 S CB -0.559 62.662 63.200 0.035 0.000 0.776 152 S HN 0.445 nan 8.310 nan 0.000 0.523 153 S N 1.176 116.938 115.700 0.104 0.000 2.516 153 S HA 0.409 4.879 4.470 0.000 0.000 0.282 153 S C 1.461 176.154 174.600 0.156 0.000 1.286 153 S CA -0.038 58.236 58.200 0.123 0.000 1.066 153 S CB 0.501 63.792 63.200 0.152 0.000 0.884 153 S HN 0.481 nan 8.310 nan 0.000 0.491 154 G N 3.927 112.803 108.800 0.126 0.000 2.422 154 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 154 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 154 G C 1.318 176.339 174.900 0.202 0.000 1.140 154 G CA 1.140 46.325 45.100 0.143 0.000 0.775 154 G HN 0.733 nan 8.290 nan 0.000 0.545 155 T N 0.266 114.942 114.554 0.204 0.000 2.684 155 T HA -0.130 4.220 4.350 0.000 0.000 0.267 155 T C 2.314 177.149 174.700 0.224 0.000 1.036 155 T CA 1.343 63.581 62.100 0.230 0.000 1.148 155 T CB -0.150 68.877 68.868 0.264 0.000 0.863 155 T HN 0.327 nan 8.240 nan 0.000 0.436 156 R N -0.499 120.180 120.500 0.298 0.000 2.091 156 R HA -0.153 4.187 4.340 0.000 0.000 0.238 156 R C 2.310 178.688 176.300 0.130 0.000 1.136 156 R CA 1.472 57.719 56.100 0.245 0.000 0.959 156 R CB -0.509 29.988 30.300 0.330 0.000 0.856 156 R HN 0.465 nan 8.270 nan 0.000 0.437 157 Y N 0.900 121.244 120.300 0.075 0.000 2.128 157 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 157 Y C 2.486 178.391 175.900 0.008 0.000 1.154 157 Y CA 2.263 60.386 58.100 0.038 0.000 1.149 157 Y CB -0.260 38.222 38.460 0.037 0.000 0.976 157 Y HN 0.077 nan 8.280 nan 0.000 0.505 158 S N -0.005 115.788 115.700 0.156 0.000 2.368 158 S HA -0.194 4.276 4.470 0.000 0.000 0.225 158 S C 1.759 176.318 174.600 -0.068 0.000 1.030 158 S CA 1.298 59.536 58.200 0.063 0.000 0.999 158 S CB -0.824 62.449 63.200 0.121 0.000 0.844 158 S HN 0.563 nan 8.310 nan 0.000 0.459 159 F N 2.532 122.307 119.950 -0.292 0.000 2.095 159 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 159 F C 2.147 177.693 175.800 -0.423 0.000 1.104 159 F CA 1.626 59.333 58.000 -0.489 0.000 1.232 159 F CB -0.536 37.887 39.000 -0.962 0.000 0.987 159 F HN 0.215 nan 8.300 nan 0.000 0.475 160 E N -0.810 119.170 120.200 -0.366 0.000 2.110 160 E HA -0.218 4.132 4.350 0.000 0.000 0.193 160 E C 2.391 178.758 176.600 -0.389 0.000 0.988 160 E CA 1.334 57.484 56.400 -0.416 0.000 0.804 160 E CB -0.411 29.135 29.700 -0.256 0.000 0.745 160 E HN 0.393 nan 8.360 nan 0.000 0.458 161 S N 0.307 115.783 115.700 -0.372 0.000 2.368 161 S HA -0.068 4.402 4.470 0.000 0.000 0.224 161 S C 1.170 175.640 174.600 -0.217 0.000 1.029 161 S CA 0.261 58.293 58.200 -0.280 0.000 0.988 161 S CB -0.210 62.847 63.200 -0.238 0.000 0.838 161 S HN 0.041 nan 8.310 nan 0.000 0.462 165 L N 2.249 123.433 121.223 -0.065 0.000 2.783 165 L HA 0.311 4.651 4.340 0.000 0.000 0.236 165 L C 1.090 177.920 176.870 -0.067 0.000 1.225 165 L CA 0.347 55.146 54.840 -0.069 0.000 1.026 165 L CB 0.042 42.008 42.059 -0.154 0.000 1.314 165 L HN 0.396 nan 8.230 nan 0.000 0.489 166 T N -2.589 111.932 114.554 -0.056 0.000 2.888 166 T HA 0.670 5.020 4.350 0.000 0.000 0.288 166 T C -0.583 174.109 174.700 -0.013 0.000 1.063 166 T CA -0.937 61.135 62.100 -0.047 0.000 1.010 166 T CB 2.392 71.209 68.868 -0.085 0.000 1.214 166 T HN 0.174 nan 8.240 nan 0.000 0.533 167 K N -0.144 120.253 120.400 -0.004 0.000 2.427 167 K HA 0.623 4.943 4.320 0.000 0.000 0.252 167 K C -1.084 175.522 176.600 0.010 0.000 0.931 167 K CA -0.749 55.542 56.287 0.007 0.000 0.793 167 K CB 1.696 34.203 32.500 0.012 0.000 1.211 167 K HN 0.467 nan 8.250 nan 0.000 0.426 168 T N 2.236 116.796 114.554 0.011 0.000 2.761 168 T HA 0.292 4.642 4.350 0.000 0.000 0.296 168 T C -0.644 174.066 174.700 0.017 0.000 0.934 168 T CA -0.461 61.648 62.100 0.015 0.000 1.091 168 T CB 0.519 69.394 68.868 0.013 0.000 0.896 168 T HN 0.387 nan 8.240 nan 0.000 0.515 169 V N 5.178 125.105 119.914 0.021 0.000 2.488 169 V HA 0.386 4.506 4.120 0.000 0.000 0.293 169 V C 0.197 176.303 176.094 0.021 0.000 1.027 169 V CA -1.180 61.132 62.300 0.020 0.000 0.862 169 V CB 1.493 33.328 31.823 0.020 0.000 1.008 169 V HN 0.929 nan 8.190 nan 0.000 0.428 170 K N 3.748 124.159 120.400 0.017 0.000 3.148 170 K HA -0.234 4.086 4.320 0.000 0.000 0.267 170 K C 0.414 177.026 176.600 0.020 0.000 0.996 170 K CA 1.049 57.346 56.287 0.017 0.000 0.737 170 K CB -0.890 31.620 32.500 0.016 0.000 1.308 170 K HN 0.980 nan 8.250 nan 0.000 0.470 171 D N -0.714 119.699 120.400 0.021 0.000 2.981 171 D HA -0.186 4.454 4.640 0.000 0.000 0.223 171 D C -0.362 175.958 176.300 0.034 0.000 1.151 171 D CA 1.511 55.526 54.000 0.025 0.000 0.827 171 D CB -0.141 40.671 40.800 0.020 0.000 1.101 171 D HN 0.586 nan 8.370 nan 0.000 0.426 172 R N 0.547 121.071 120.500 0.039 0.000 2.604 172 R HA 0.234 4.574 4.340 0.000 0.000 0.281 172 R C -1.079 175.256 176.300 0.059 0.000 1.020 172 R CA -0.644 55.490 56.100 0.056 0.000 0.899 172 R CB 1.344 31.675 30.300 0.051 0.000 1.205 172 R HN -0.196 nan 8.270 nan 0.000 0.450 173 E N 2.907 123.157 120.200 0.084 0.000 2.229 173 E HA 0.213 4.563 4.350 0.000 0.000 0.283 173 E C -0.701 175.938 176.600 0.065 0.000 1.030 173 E CA -0.383 56.049 56.400 0.054 0.000 0.836 173 E CB 1.892 31.608 29.700 0.027 0.000 1.068 173 E HN 0.272 nan 8.360 nan 0.000 0.401 174 V N 2.225 122.161 119.914 0.037 0.000 2.483 174 V HA 0.148 4.268 4.120 0.000 0.000 0.295 174 V C 0.629 176.735 176.094 0.020 0.000 1.035 174 V CA -0.697 61.628 62.300 0.041 0.000 0.896 174 V CB 1.967 33.811 31.823 0.034 0.000 0.986 174 V HN 0.655 nan 8.190 nan 0.000 0.447 175 S N 2.269 117.988 115.700 0.031 0.000 2.546 175 S HA 0.003 4.473 4.470 0.000 0.000 0.290 175 S C 0.285 174.896 174.600 0.017 0.000 1.290 175 S CA 0.116 58.328 58.200 0.020 0.000 1.069 175 S CB 0.031 63.263 63.200 0.053 0.000 0.846 175 S HN 0.858 nan 8.310 nan 0.000 0.495 176 D N 3.065 123.467 120.400 0.004 0.000 2.720 176 D HA 0.187 4.827 4.640 0.000 0.000 0.285 176 D C 0.241 176.534 176.300 -0.012 0.000 1.359 176 D CA -0.304 53.695 54.000 -0.002 0.000 0.818 176 D CB 0.317 41.112 40.800 -0.008 0.000 1.108 176 D HN 0.438 nan 8.370 nan 0.000 0.474 177 V N -1.304 118.624 119.914 0.023 0.000 3.185 177 V HA 0.637 4.757 4.120 0.000 0.000 0.305 177 V C 0.896 177.000 176.094 0.017 0.000 1.090 177 V CA -1.102 61.229 62.300 0.051 0.000 1.107 177 V CB 0.533 32.455 31.823 0.165 0.000 1.061 177 V HN 0.209 nan 8.190 nan 0.000 0.480 178 A N 3.960 126.775 122.820 -0.008 0.000 2.567 178 A HA 0.307 4.627 4.320 0.000 0.000 0.240 178 A C -0.606 176.970 177.584 -0.014 0.000 1.053 178 A CA -0.145 51.870 52.037 -0.037 0.000 0.755 178 A CB -0.588 18.367 19.000 -0.075 0.000 0.978 178 A HN 0.927 nan 8.150 nan 0.000 0.507 179 P HA -0.109 nan 4.420 nan 0.000 0.225 179 P C 1.086 178.382 177.300 -0.007 0.000 1.148 179 P CA 1.729 64.827 63.100 -0.003 0.000 0.779 179 P CB -0.261 31.436 31.700 -0.005 0.000 0.780 180 T N -3.519 111.023 114.554 -0.021 0.000 3.129 180 T HA 0.401 4.751 4.350 0.000 0.000 0.251 180 T C 1.011 175.694 174.700 -0.028 0.000 1.117 180 T CA -0.205 61.881 62.100 -0.025 0.000 1.034 180 T CB -0.524 68.323 68.868 -0.036 0.000 0.968 180 T HN 0.082 nan 8.240 nan 0.000 0.526 181 A N 1.468 124.274 122.820 -0.022 0.000 2.520 181 A HA 0.545 4.865 4.320 0.000 0.000 0.235 181 A C 0.134 177.719 177.584 0.000 0.000 1.065 181 A CA -0.294 51.732 52.037 -0.018 0.000 0.764 181 A CB -0.075 18.938 19.000 0.022 0.000 1.002 181 A HN 0.588 nan 8.150 nan 0.000 0.502 182 L N 2.201 123.421 121.223 -0.005 0.000 2.295 182 L HA 0.429 4.769 4.340 0.000 0.000 0.285 182 L C -0.440 176.434 176.870 0.005 0.000 1.035 182 L CA -0.681 54.158 54.840 -0.002 0.000 0.806 182 L CB 1.666 43.718 42.059 -0.011 0.000 1.214 182 L HN 0.431 nan 8.230 nan 0.000 0.426 183 V N 4.062 123.981 119.914 0.008 0.000 2.427 183 V HA 0.467 4.587 4.120 0.000 0.000 0.286 183 V C 0.070 176.156 176.094 -0.013 0.000 1.034 183 V CA -0.559 61.745 62.300 0.007 0.000 0.893 183 V CB 1.849 33.686 31.823 0.023 0.000 0.982 183 V HN 0.545 nan 8.190 nan 0.000 0.452 184 V N 2.347 122.241 119.914 -0.034 0.000 3.046 184 V HA 0.701 4.821 4.120 0.000 0.000 0.316 184 V C 0.237 176.309 176.094 -0.036 0.000 1.104 184 V CA -0.666 61.609 62.300 -0.042 0.000 1.006 184 V CB 2.289 34.072 31.823 -0.067 0.000 1.058 184 V HN 0.813 nan 8.190 nan 0.000 0.440 185 N N 0.430 119.114 118.700 -0.027 0.000 2.234 185 N HA 0.251 4.991 4.740 0.000 0.000 0.227 185 N C -0.129 175.374 175.510 -0.012 0.000 1.151 185 N CA 0.442 53.485 53.050 -0.012 0.000 0.865 185 N CB 0.353 38.839 38.487 -0.001 0.000 1.066 185 N HN 1.189 nan 8.380 nan 0.000 0.515 186 S N -1.572 114.111 115.700 -0.028 0.000 2.587 186 S HA 0.373 4.843 4.470 0.000 0.000 0.269 186 S C 0.100 174.675 174.600 -0.043 0.000 1.154 186 S CA -0.827 57.360 58.200 -0.022 0.000 0.824 186 S CB 0.920 64.112 63.200 -0.014 0.000 1.118 186 S HN -0.117 nan 8.310 nan 0.000 0.462 187 N N 1.289 119.972 118.700 -0.028 0.000 2.104 187 N HA -0.042 4.698 4.740 0.000 0.000 0.190 187 N C 0.859 176.342 175.510 -0.044 0.000 1.024 187 N CA 1.273 54.298 53.050 -0.041 0.000 0.853 187 N CB -0.654 37.823 38.487 -0.016 0.000 1.008 187 N HN 0.638 nan 8.380 nan 0.000 0.424 192 T N 2.521 117.038 114.554 -0.062 0.000 2.788 192 T HA -0.103 4.247 4.350 0.000 0.000 0.268 192 T C 1.636 176.271 174.700 -0.107 0.000 1.044 192 T CA 1.307 63.337 62.100 -0.116 0.000 1.139 192 T CB -0.089 68.679 68.868 -0.167 0.000 0.867 192 T HN 0.021 nan 8.240 nan 0.000 0.454 193 L N 1.072 122.255 121.223 -0.066 0.000 2.056 193 L HA -0.005 4.335 4.340 0.000 0.000 0.207 193 L C 2.446 179.333 176.870 0.029 0.000 1.078 193 L CA 1.387 56.214 54.840 -0.023 0.000 0.749 193 L CB -0.588 41.451 42.059 -0.032 0.000 0.901 193 L HN 0.062 nan 8.230 nan 0.000 0.433 194 V N 0.290 120.216 119.914 0.020 0.000 2.343 194 V HA -0.301 3.819 4.120 0.000 0.000 0.247 194 V C 2.456 178.587 176.094 0.061 0.000 1.051 194 V CA 1.987 64.309 62.300 0.037 0.000 1.036 194 V CB -0.986 30.849 31.823 0.020 0.000 0.654 194 V HN 0.656 nan 8.190 nan 0.000 0.451 195 N N -0.185 118.570 118.700 0.091 0.000 2.289 195 N HA -0.212 4.528 4.740 0.000 0.000 0.184 195 N C 1.596 177.229 175.510 0.204 0.000 1.016 195 N CA 1.456 54.592 53.050 0.144 0.000 0.872 195 N CB -0.090 38.505 38.487 0.180 0.000 0.973 195 N HN 0.583 nan 8.380 nan 0.000 0.433 196 H N -0.456 118.605 119.070 -0.014 0.000 2.553 196 H HA 0.328 4.884 4.556 0.000 0.000 0.265 196 H C -0.323 175.000 175.328 -0.008 0.000 0.964 196 H CA 0.130 56.172 56.048 -0.011 0.000 1.156 196 H CB 0.251 30.008 29.762 -0.010 0.000 1.411 196 H HN 0.143 nan 8.280 nan 0.000 0.558 197 N N 0.140 118.888 118.700 0.080 0.000 2.540 197 N HA 0.028 4.768 4.740 0.000 0.000 0.275 197 N C 0.566 176.091 175.510 0.026 0.000 1.053 197 N CA 0.243 53.322 53.050 0.050 0.000 0.876 197 N CB 1.948 40.474 38.487 0.065 0.000 1.284 197 N HN 0.207 nan 8.380 nan 0.000 0.518 198 T N -1.250 113.302 114.554 -0.003 0.000 2.778 198 T HA -0.268 4.082 4.350 0.000 0.000 0.269 198 T C 1.674 176.351 174.700 -0.039 0.000 1.050 198 T CA 1.190 63.264 62.100 -0.044 0.000 1.137 198 T CB -0.016 68.820 68.868 -0.053 0.000 0.860 198 T HN 0.514 nan 8.240 nan 0.000 0.468 199 Q N 1.917 121.758 119.800 0.069 0.000 2.435 199 Q HA 0.268 4.608 4.340 0.000 0.000 0.207 199 Q C 0.975 177.209 176.000 0.390 0.000 0.956 199 Q CA 0.661 56.612 55.803 0.246 0.000 0.917 199 Q CB -0.462 28.403 28.738 0.212 0.000 0.997 199 Q HN 0.647 nan 8.270 nan 0.000 0.497 200 A N 1.331 124.279 122.820 0.213 0.000 2.316 200 A HA 0.558 4.878 4.320 0.000 0.000 0.284 200 A C -0.671 177.084 177.584 0.285 0.000 1.115 200 A CA -0.497 51.662 52.037 0.204 0.000 0.812 200 A CB 1.477 20.537 19.000 0.100 0.000 1.064 200 A HN 0.197 nan 8.150 nan 0.000 0.489 201 V N 1.447 121.523 119.914 0.270 0.000 2.789 201 V HA 0.873 4.993 4.120 0.000 0.000 0.311 201 V C 0.247 176.444 176.094 0.171 0.000 1.073 201 V CA 0.657 63.125 62.300 0.280 0.000 0.921 201 V CB 1.912 33.980 31.823 0.407 0.000 1.009 201 V HN 1.582 nan 8.190 nan 0.000 0.426 202 G N 4.316 113.212 108.800 0.160 0.000 2.749 202 G HA2 0.779 4.739 3.960 0.000 0.000 0.300 202 G HA3 0.779 4.739 3.960 0.000 0.000 0.300 202 G C -1.551 173.373 174.900 0.039 0.000 1.352 202 G CA -0.389 44.748 45.100 0.062 0.000 0.789 202 G HN 1.252 nan 8.290 nan 0.000 0.509 203 F N -0.692 119.184 119.950 -0.124 0.000 2.588 203 F HA 0.860 5.387 4.527 -0.000 0.000 0.310 203 F C -0.569 175.144 175.800 -0.144 0.000 1.082 203 F CA -1.590 56.268 58.000 -0.236 0.000 0.929 203 F CB 1.626 40.241 39.000 -0.642 0.000 1.254 203 F HN 0.656 nan 8.300 nan 0.000 0.455 204 I N -0.445 120.157 120.570 0.054 0.000 3.006 204 I HA 0.705 4.875 4.170 0.000 0.000 0.306 204 I C -0.455 175.706 176.117 0.073 0.000 1.250 204 I CA -1.269 60.045 61.300 0.024 0.000 0.996 204 I CB 2.273 40.259 38.000 -0.023 0.000 1.261 204 I HN 0.794 nan 8.210 nan 0.000 0.442 205 S N 3.162 118.899 115.700 0.061 0.000 2.562 205 S HA 0.203 4.673 4.470 0.000 0.000 0.281 205 S C 1.008 175.609 174.600 0.002 0.000 1.333 205 S CA -0.599 57.631 58.200 0.049 0.000 1.052 205 S CB 1.130 64.359 63.200 0.047 0.000 0.884 205 S HN 0.661 nan 8.310 nan 0.000 0.506 206 I N 3.024 123.583 120.570 -0.017 0.000 2.361 206 I HA -0.068 4.102 4.170 0.000 0.000 0.251 206 I C 2.339 178.411 176.117 -0.075 0.000 1.133 206 I CA 1.672 62.941 61.300 -0.052 0.000 1.413 206 I CB -1.723 36.234 38.000 -0.072 0.000 1.073 206 I HN 0.989 nan 8.210 nan 0.000 0.424 207 G N -0.137 108.602 108.800 -0.103 0.000 2.448 207 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 207 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 207 G C 1.630 176.482 174.900 -0.080 0.000 1.127 207 G CA 0.967 45.995 45.100 -0.121 0.000 0.766 207 G HN 0.549 nan 8.290 nan 0.000 0.552 208 S N -0.256 115.410 115.700 -0.056 0.000 2.603 208 S HA 0.208 4.678 4.470 0.000 0.000 0.220 208 S C 0.816 175.395 174.600 -0.035 0.000 0.967 208 S CA -0.299 57.878 58.200 -0.038 0.000 0.920 208 S CB -0.046 63.141 63.200 -0.023 0.000 0.773 208 S HN -0.006 nan 8.310 nan 0.000 0.529 209 V N 3.936 123.828 119.914 -0.037 0.000 2.599 209 V HA 0.279 4.399 4.120 0.000 0.000 0.300 209 V C 0.305 176.381 176.094 -0.031 0.000 1.034 209 V CA 0.321 62.602 62.300 -0.031 0.000 1.115 209 V CB 0.040 31.842 31.823 -0.035 0.000 0.934 209 V HN 0.770 nan 8.190 nan 0.000 0.485 210 D N 3.673 124.059 120.400 -0.024 0.000 2.798 210 D HA 0.324 4.964 4.640 0.000 0.000 0.308 210 D C 0.285 176.576 176.300 -0.016 0.000 1.187 210 D CA -0.822 53.166 54.000 -0.022 0.000 1.033 210 D CB 0.904 41.691 40.800 -0.021 0.000 1.445 210 D HN 0.062 nan 8.370 nan 0.000 0.550 211 K N -0.369 120.023 120.400 -0.014 0.000 2.555 211 K HA 0.012 4.332 4.320 0.000 0.000 0.193 211 K C 1.481 178.077 176.600 -0.007 0.000 1.032 211 K CA 0.674 56.954 56.287 -0.011 0.000 1.004 211 K CB -0.180 32.313 32.500 -0.012 0.000 0.804 211 K HN 0.528 nan 8.250 nan 0.000 0.496 212 S N -0.118 115.580 115.700 -0.002 0.000 2.453 212 S HA -0.040 4.430 4.470 0.000 0.000 0.231 212 S C 1.108 175.713 174.600 0.009 0.000 1.005 212 S CA 0.215 58.421 58.200 0.009 0.000 0.949 212 S CB -0.463 62.746 63.200 0.016 0.000 0.774 212 S HN 0.044 nan 8.310 nan 0.000 0.510 213 V N -2.059 117.855 119.914 -0.000 0.000 3.141 213 V HA 0.701 4.821 4.120 0.000 0.000 0.312 213 V C -0.950 175.140 176.094 -0.006 0.000 1.157 213 V CA -1.457 60.842 62.300 -0.001 0.000 1.041 213 V CB 1.847 33.671 31.823 0.001 0.000 1.071 213 V HN 0.147 nan 8.190 nan 0.000 0.441 214 K N 1.558 121.955 120.400 -0.005 0.000 2.394 214 K HA 0.811 5.131 4.320 0.000 0.000 0.260 214 K C -0.275 176.334 176.600 0.015 0.000 0.967 214 K CA -0.249 56.035 56.287 -0.004 0.000 0.855 214 K CB 1.462 33.951 32.500 -0.019 0.000 1.101 214 K HN 1.285 nan 8.250 nan 0.000 0.433 215 A N 5.421 128.251 122.820 0.017 0.000 2.363 215 A HA 0.482 4.802 4.320 0.000 0.000 0.270 215 A C 0.059 177.678 177.584 0.059 0.000 1.121 215 A CA -0.757 51.303 52.037 0.039 0.000 0.800 215 A CB -0.048 18.961 19.000 0.015 0.000 1.052 215 A HN 0.863 nan 8.150 nan 0.000 0.493 216 I N -0.573 120.062 120.570 0.110 0.000 2.982 216 I HA 0.515 4.685 4.170 0.000 0.000 0.312 216 I C -0.062 176.176 176.117 0.202 0.000 1.041 216 I CA -1.088 60.292 61.300 0.134 0.000 1.053 216 I CB 1.222 39.310 38.000 0.147 0.000 1.248 216 I HN 0.663 nan 8.210 nan 0.000 0.471 217 Q N 1.313 121.230 119.800 0.196 0.000 2.421 217 Q HA 0.270 4.610 4.340 0.000 0.000 0.255 217 Q C -1.424 174.788 176.000 0.354 0.000 1.013 217 Q CA 0.020 55.980 55.803 0.262 0.000 0.895 217 Q CB 1.091 29.927 28.738 0.164 0.000 1.271 217 Q HN 0.547 nan 8.270 nan 0.000 0.460 218 F N 2.043 122.116 119.950 0.206 0.000 2.460 218 F HA 0.185 4.712 4.527 0.000 0.000 0.341 218 F C -0.376 175.423 175.800 -0.003 0.000 1.130 218 F CA -0.695 57.334 58.000 0.048 0.000 0.962 218 F CB 0.867 39.778 39.000 -0.147 0.000 1.171 218 F HN 0.599 nan 8.300 nan 0.000 0.436 219 E N 3.985 123.879 120.200 -0.510 0.000 2.476 219 E HA -0.327 4.023 4.350 0.000 0.000 0.251 219 E C 0.532 177.052 176.600 -0.133 0.000 1.130 219 E CA 1.120 57.291 56.400 -0.382 0.000 0.736 219 E CB -1.032 28.362 29.700 -0.510 0.000 1.298 219 E HN 0.806 nan 8.360 nan 0.000 0.400 220 K N -3.106 117.270 120.400 -0.041 0.000 3.407 220 K HA -0.228 4.092 4.320 0.000 0.000 0.312 220 K C -0.381 176.260 176.600 0.068 0.000 1.302 220 K CA 1.290 57.589 56.287 0.021 0.000 0.931 220 K CB -1.236 31.262 32.500 -0.003 0.000 1.257 220 K HN 0.510 nan 8.250 nan 0.000 0.454 221 A N 0.710 123.607 122.820 0.128 0.000 2.317 221 A HA 0.493 4.813 4.320 0.000 0.000 0.327 221 A C -0.465 177.295 177.584 0.293 0.000 1.178 221 A CA -0.624 51.533 52.037 0.200 0.000 0.817 221 A CB 0.590 19.742 19.000 0.253 0.000 1.189 221 A HN 0.219 nan 8.150 nan 0.000 0.489 222 D N 3.371 123.870 120.400 0.164 0.000 2.372 222 D HA 0.240 4.880 4.640 0.000 0.000 0.243 222 D C -2.155 174.092 176.300 -0.087 0.000 1.121 222 D CA -0.793 53.248 54.000 0.069 0.000 0.898 222 D CB 0.898 41.707 40.800 0.015 0.000 1.202 222 D HN 0.280 nan 8.370 nan 0.000 0.428 223 P HA 0.034 nan 4.420 nan 0.000 0.230 223 P C -0.153 176.894 177.300 -0.423 0.000 1.791 223 P CA -0.200 62.394 63.100 -0.843 0.000 1.020 223 P CB -0.456 30.861 31.700 -0.639 0.000 1.977 224 T N -3.085 111.312 114.554 -0.262 0.000 2.936 224 T HA 0.321 4.671 4.350 0.000 0.000 0.282 224 T C 1.419 176.063 174.700 -0.094 0.000 1.003 224 T CA -0.433 61.587 62.100 -0.133 0.000 1.005 224 T CB 0.936 69.768 68.868 -0.059 0.000 1.097 224 T HN -0.103 nan 8.240 nan 0.000 0.532 225 S N 0.268 115.940 115.700 -0.047 0.000 2.356 225 S HA -0.131 4.339 4.470 0.000 0.000 0.223 225 S C 1.685 176.303 174.600 0.030 0.000 1.032 225 S CA 1.679 59.876 58.200 -0.004 0.000 1.005 225 S CB -0.666 62.537 63.200 0.005 0.000 0.867 225 S HN 0.954 nan 8.310 nan 0.000 0.449 226 D N 1.503 121.919 120.400 0.026 0.000 2.117 226 D HA -0.099 4.541 4.640 0.000 0.000 0.197 226 D C 1.717 178.055 176.300 0.064 0.000 0.987 226 D CA 1.100 55.128 54.000 0.047 0.000 0.829 226 D CB -0.300 40.521 40.800 0.035 0.000 0.961 226 D HN 0.163 nan 8.370 nan 0.000 0.460 227 N N -0.189 118.542 118.700 0.053 0.000 2.223 227 N HA -0.089 4.651 4.740 0.000 0.000 0.185 227 N C 1.931 177.514 175.510 0.122 0.000 1.016 227 N CA 0.573 53.679 53.050 0.093 0.000 0.863 227 N CB -0.158 38.394 38.487 0.108 0.000 0.983 227 N HN 0.376 nan 8.380 nan 0.000 0.429 228 I N 0.869 121.489 120.570 0.084 0.000 2.286 228 I HA -0.152 4.018 4.170 0.000 0.000 0.245 228 I C 2.266 178.429 176.117 0.077 0.000 1.104 228 I CA 0.713 62.052 61.300 0.064 0.000 1.397 228 I CB -0.239 37.788 38.000 0.045 0.000 1.072 228 I HN 0.026 nan 8.210 nan 0.000 0.417 229 A N 0.699 123.610 122.820 0.152 0.000 1.908 229 A HA -0.243 4.077 4.320 0.000 0.000 0.218 229 A C 2.197 179.926 177.584 0.241 0.000 1.181 229 A CA 1.841 54.025 52.037 0.245 0.000 0.627 229 A CB -0.422 18.686 19.000 0.180 0.000 0.818 229 A HN 0.355 nan 8.150 nan 0.000 0.445 230 K N -2.641 117.864 120.400 0.176 0.000 2.404 230 K HA 0.127 4.447 4.320 0.000 0.000 0.194 230 K C -0.100 176.618 176.600 0.198 0.000 1.023 230 K CA 0.350 56.723 56.287 0.142 0.000 1.094 230 K CB 0.205 32.763 32.500 0.096 0.000 0.841 230 K HN 0.548 nan 8.250 nan 0.000 0.523 231 H N -1.133 117.924 119.070 -0.021 0.000 3.109 231 H HA -0.159 4.397 4.556 -0.000 0.000 0.245 231 H C 1.283 176.616 175.328 0.008 0.000 1.187 231 H CA 1.306 57.328 56.048 -0.044 0.000 1.136 231 H CB -2.402 27.323 29.762 -0.061 0.000 1.243 231 H HN 0.425 nan 8.280 nan 0.000 0.328 232 T N -4.389 110.246 114.554 0.135 0.000 2.942 232 T HA -0.092 4.258 4.350 0.000 0.000 0.265 232 T C 0.864 175.645 174.700 0.134 0.000 1.062 232 T CA 0.960 63.126 62.100 0.110 0.000 1.139 232 T CB 0.055 68.981 68.868 0.097 0.000 0.883 232 T HN 0.408 nan 8.240 nan 0.000 0.468 233 Y N 2.273 122.593 120.300 0.033 0.000 2.404 233 Y HA 0.409 4.959 4.550 -0.000 0.000 0.344 233 Y C 1.183 177.082 175.900 -0.002 0.000 0.970 233 Y CA -1.032 57.102 58.100 0.057 0.000 1.180 233 Y CB 1.063 39.548 38.460 0.042 0.000 1.138 233 Y HN 0.066 nan 8.280 nan 0.000 0.510 234 Q N 4.813 124.433 119.800 -0.301 0.000 2.425 234 Q HA 0.156 4.496 4.340 0.000 0.000 0.204 234 Q C -0.270 175.528 176.000 -0.336 0.000 0.933 234 Q CA 0.249 55.919 55.803 -0.223 0.000 0.939 234 Q CB 0.449 29.172 28.738 -0.024 0.000 1.044 234 Q HN 0.654 nan 8.270 nan 0.000 0.513 235 L N 2.387 123.265 121.223 -0.576 0.000 2.387 235 L HA 0.213 4.553 4.340 0.000 0.000 0.267 235 L C -0.165 176.677 176.870 -0.047 0.000 1.197 235 L CA -0.419 54.199 54.840 -0.370 0.000 1.070 235 L CB -0.065 41.715 42.059 -0.466 0.000 1.349 235 L HN 0.043 nan 8.230 nan 0.000 0.422 236 S N 2.581 118.216 115.700 -0.108 0.000 2.565 236 S HA 0.764 5.234 4.470 0.000 0.000 0.269 236 S C -0.903 173.666 174.600 -0.053 0.000 1.153 236 S CA -1.165 56.998 58.200 -0.063 0.000 0.835 236 S CB 2.555 65.664 63.200 -0.151 0.000 1.122 236 S HN 0.594 nan 8.310 nan 0.000 0.462 237 R N -0.000 120.524 120.500 0.041 0.000 2.807 237 R HA 0.757 5.097 4.340 0.000 0.000 0.276 237 R C -3.239 173.185 176.300 0.208 0.000 0.979 237 R CA -2.159 53.996 56.100 0.092 0.000 0.928 237 R CB 1.680 32.054 30.300 0.123 0.000 1.191 237 R HN 0.480 nan 8.270 nan 0.000 0.471 238 P HA 0.194 nan 4.420 nan 0.000 0.282 238 P C -1.089 176.311 177.300 0.168 0.000 1.249 238 P CA -0.362 62.803 63.100 0.109 0.000 0.806 238 P CB 0.560 32.089 31.700 -0.284 0.000 0.984 239 F N 2.379 122.220 119.950 -0.182 0.000 2.308 239 F HA 0.385 4.912 4.527 0.000 0.000 0.370 239 F C 0.524 176.152 175.800 -0.287 0.000 1.100 239 F CA -1.072 56.794 58.000 -0.223 0.000 1.108 239 F CB 0.157 39.009 39.000 -0.246 0.000 1.293 239 F HN 0.041 nan 8.300 nan 0.000 0.478 240 L N 4.648 125.785 121.223 -0.144 0.000 2.322 240 L HA 0.538 4.878 4.340 0.000 0.000 0.279 240 L C -0.286 176.385 176.870 -0.331 0.000 1.036 240 L CA -0.777 53.912 54.840 -0.251 0.000 0.807 240 L CB 1.787 43.732 42.059 -0.190 0.000 1.226 240 L HN 0.201 nan 8.230 nan 0.000 0.433 241 I N 3.763 124.006 120.570 -0.545 0.000 2.404 241 I HA 0.426 4.596 4.170 0.000 0.000 0.293 241 I C -0.424 175.484 176.117 -0.349 0.000 0.992 241 I CA -0.550 60.429 61.300 -0.535 0.000 1.149 241 I CB 1.729 39.158 38.000 -0.950 0.000 1.315 241 I HN 0.345 nan 8.210 nan 0.000 0.446 242 L N 7.003 128.119 121.223 -0.178 0.000 2.362 242 L HA 0.545 4.885 4.340 0.000 0.000 0.275 242 L C -0.453 176.346 176.870 -0.119 0.000 0.998 242 L CA -0.217 54.521 54.840 -0.171 0.000 0.820 242 L CB 1.530 43.477 42.059 -0.186 0.000 1.270 242 L HN 0.771 nan 8.230 nan 0.000 0.415 243 H N -0.035 118.938 119.070 -0.163 0.000 2.981 243 H HA 0.508 5.064 4.556 -0.000 0.000 0.327 243 H C -1.643 173.528 175.328 -0.261 0.000 1.342 243 H CA -0.870 55.066 56.048 -0.187 0.000 1.123 243 H CB 0.644 30.399 29.762 -0.012 0.000 1.851 243 H HN 0.303 nan 8.280 nan 0.000 0.531 244 Y N 1.490 121.843 120.300 0.089 0.000 2.849 244 Y HA 0.172 4.722 4.550 0.000 0.000 0.356 244 Y C 1.895 177.802 175.900 0.012 0.000 1.236 244 Y CA 0.136 58.246 58.100 0.016 0.000 1.508 244 Y CB 0.310 38.789 38.460 0.031 0.000 1.619 244 Y HN 0.884 nan 8.280 nan 0.000 0.513 245 S N -0.381 115.351 115.700 0.053 0.000 2.393 245 S HA -0.308 4.162 4.470 0.000 0.000 0.234 245 S C 1.558 176.121 174.600 -0.061 0.000 1.064 245 S CA 2.234 60.452 58.200 0.030 0.000 1.088 245 S CB -0.131 62.882 63.200 -0.313 0.000 0.939 245 S HN 0.628 nan 8.310 nan 0.000 0.448 246 D N 2.086 122.413 120.400 -0.123 0.000 2.092 246 D HA -0.097 4.543 4.640 0.000 0.000 0.193 246 D C 1.022 177.332 176.300 0.016 0.000 0.994 246 D CA 1.204 55.185 54.000 -0.031 0.000 0.828 246 D CB -0.544 40.259 40.800 0.005 0.000 0.963 246 D HN 0.545 nan 8.370 nan 0.000 0.450 247 N N 0.511 119.240 118.700 0.048 0.000 2.273 247 N HA 0.272 5.012 4.740 0.000 0.000 0.231 247 N C -0.163 175.394 175.510 0.078 0.000 1.134 247 N CA -0.097 52.982 53.050 0.048 0.000 0.856 247 N CB 1.204 39.703 38.487 0.020 0.000 1.068 247 N HN 0.071 nan 8.380 nan 0.000 0.510 248 A N 0.839 123.717 122.820 0.096 0.000 2.264 248 A HA 0.397 4.717 4.320 0.000 0.000 0.304 248 A C 0.166 177.784 177.584 0.057 0.000 1.100 248 A CA -0.610 51.488 52.037 0.102 0.000 0.839 248 A CB 0.628 19.697 19.000 0.116 0.000 1.121 248 A HN 0.252 nan 8.150 nan 0.000 0.496 249 D N -0.409 120.022 120.400 0.051 0.000 2.398 249 D HA 0.205 4.845 4.640 0.000 0.000 0.247 249 D C 0.618 176.937 176.300 0.032 0.000 1.227 249 D CA -0.225 53.796 54.000 0.036 0.000 0.980 249 D CB 0.351 41.170 40.800 0.032 0.000 1.106 249 D HN 0.413 nan 8.370 nan 0.000 0.493 250 E N -0.826 119.392 120.200 0.030 0.000 2.106 250 E HA -0.171 4.179 4.350 0.000 0.000 0.192 250 E C 1.967 178.591 176.600 0.041 0.000 0.984 250 E CA 1.369 57.788 56.400 0.032 0.000 0.806 250 E CB -0.119 29.600 29.700 0.033 0.000 0.750 250 E HN 0.542 nan 8.360 nan 0.000 0.458 251 Q N -0.813 119.013 119.800 0.043 0.000 2.119 251 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 251 Q C 2.031 178.059 176.000 0.045 0.000 0.972 251 Q CA 1.667 57.502 55.803 0.053 0.000 0.847 251 Q CB -0.014 28.752 28.738 0.047 0.000 0.903 251 Q HN 0.271 nan 8.270 nan 0.000 0.433 252 T N 1.089 115.663 114.554 0.033 0.000 2.708 252 T HA -0.144 4.206 4.350 0.000 0.000 0.266 252 T C 1.619 176.332 174.700 0.022 0.000 1.037 252 T CA 1.252 63.375 62.100 0.038 0.000 1.146 252 T CB -0.083 68.811 68.868 0.044 0.000 0.865 252 T HN 0.206 nan 8.240 nan 0.000 0.435 253 K N 0.749 121.150 120.400 0.002 0.000 2.147 253 K HA -0.064 4.256 4.320 0.000 0.000 0.205 253 K C 2.429 179.015 176.600 -0.024 0.000 1.049 253 K CA 1.012 57.276 56.287 -0.040 0.000 0.936 253 K CB -0.036 32.450 32.500 -0.023 0.000 0.722 253 K HN 0.395 nan 8.250 nan 0.000 0.446 254 E N -0.214 120.006 120.200 0.034 0.000 2.107 254 E HA -0.159 4.191 4.350 0.000 0.000 0.191 254 E C 1.728 178.365 176.600 0.062 0.000 0.982 254 E CA 0.756 57.202 56.400 0.077 0.000 0.809 254 E CB -0.009 29.773 29.700 0.138 0.000 0.756 254 E HN 0.198 nan 8.360 nan 0.000 0.459 255 F N 1.468 121.294 119.950 -0.208 0.000 2.186 255 F HA -0.179 4.348 4.527 0.000 0.000 0.299 255 F C 1.971 177.662 175.800 -0.181 0.000 1.090 255 F CA 0.810 58.536 58.000 -0.457 0.000 1.307 255 F CB -0.070 38.570 39.000 -0.601 0.000 1.019 255 F HN -0.031 nan 8.300 nan 0.000 0.489 256 I N 0.693 121.139 120.570 -0.207 0.000 2.163 256 I HA -0.323 3.847 4.170 0.000 0.000 0.243 256 I C 2.714 178.659 176.117 -0.286 0.000 1.085 256 I CA 1.587 62.728 61.300 -0.266 0.000 1.347 256 I CB -2.030 35.779 38.000 -0.318 0.000 1.044 256 I HN 0.220 nan 8.210 nan 0.000 0.408 257 A N 0.487 123.195 122.820 -0.187 0.000 1.933 257 A HA -0.263 4.057 4.320 0.000 0.000 0.218 257 A C 2.271 179.802 177.584 -0.088 0.000 1.175 257 A CA 1.438 53.394 52.037 -0.136 0.000 0.628 257 A CB -1.026 17.945 19.000 -0.049 0.000 0.814 257 A HN 0.422 nan 8.150 nan 0.000 0.444 258 F N 0.694 120.516 119.950 -0.213 0.000 2.134 258 F HA -0.092 4.435 4.527 0.000 0.000 0.299 258 F C 1.743 177.391 175.800 -0.254 0.000 1.097 258 F CA 1.476 59.376 58.000 -0.166 0.000 1.264 258 F CB -0.328 38.592 39.000 -0.133 0.000 1.001 258 F HN 0.128 nan 8.300 nan 0.000 0.479 259 L N 0.159 121.064 121.223 -0.529 0.000 2.265 259 L HA -0.195 4.145 4.340 0.000 0.000 0.215 259 L C 1.936 178.607 176.870 -0.333 0.000 1.117 259 L CA 1.346 55.888 54.840 -0.498 0.000 0.782 259 L CB -0.606 41.267 42.059 -0.310 0.000 0.914 259 L HN 0.142 nan 8.230 nan 0.000 0.441 260 K N -0.453 119.744 120.400 -0.339 0.000 2.374 260 K HA 0.067 4.387 4.320 0.000 0.000 0.196 260 K C 0.983 177.448 176.600 -0.225 0.000 1.023 260 K CA -0.025 56.084 56.287 -0.296 0.000 1.103 260 K CB 0.371 32.640 32.500 -0.384 0.000 0.848 260 K HN 0.266 nan 8.250 nan 0.000 0.528 261 S N 0.495 116.044 115.700 -0.251 0.000 2.603 261 S HA 0.088 4.558 4.470 0.000 0.000 0.268 261 S C 0.884 175.388 174.600 -0.159 0.000 1.317 261 S CA -0.556 57.542 58.200 -0.170 0.000 1.012 261 S CB 1.461 64.593 63.200 -0.114 0.000 0.926 261 S HN 0.047 nan 8.310 nan 0.000 0.539 262 E N 1.438 121.589 120.200 -0.082 0.000 2.118 262 E HA -0.098 4.252 4.350 0.000 0.000 0.195 262 E C 2.131 178.698 176.600 -0.055 0.000 0.992 262 E CA 1.429 57.796 56.400 -0.055 0.000 0.804 262 E CB -0.428 29.261 29.700 -0.019 0.000 0.741 262 E HN 0.676 nan 8.360 nan 0.000 0.458 263 S N -0.171 115.505 115.700 -0.040 0.000 2.359 263 S HA -0.211 4.259 4.470 0.000 0.000 0.224 263 S C 2.025 176.576 174.600 -0.082 0.000 1.035 263 S CA 1.333 59.537 58.200 0.007 0.000 1.018 263 S CB -0.282 62.995 63.200 0.128 0.000 0.876 263 S HN 0.361 nan 8.310 nan 0.000 0.448 264 A N 1.187 123.803 122.820 -0.339 0.000 1.898 264 A HA -0.022 4.298 4.320 0.000 0.000 0.216 264 A C 2.088 179.557 177.584 -0.193 0.000 1.181 264 A CA 1.501 53.271 52.037 -0.445 0.000 0.620 264 A CB -0.558 17.898 19.000 -0.906 0.000 0.819 264 A HN 0.625 nan 8.150 nan 0.000 0.442 265 K N -0.265 120.040 120.400 -0.159 0.000 2.063 265 K HA -0.221 4.099 4.320 0.000 0.000 0.208 265 K C 2.148 178.746 176.600 -0.003 0.000 1.048 265 K CA 1.735 57.980 56.287 -0.069 0.000 0.928 265 K CB -0.130 32.332 32.500 -0.063 0.000 0.713 265 K HN 0.338 nan 8.250 nan 0.000 0.442 266 K N 1.642 122.044 120.400 0.004 0.000 2.057 266 K HA -0.092 4.228 4.320 0.000 0.000 0.207 266 K C 1.820 178.476 176.600 0.093 0.000 1.049 266 K CA 1.291 57.605 56.287 0.044 0.000 0.931 266 K CB -0.360 32.165 32.500 0.041 0.000 0.714 266 K HN 0.070 nan 8.250 nan 0.000 0.440 267 L N 0.142 121.427 121.223 0.102 0.000 2.017 267 L HA -0.131 4.209 4.340 0.000 0.000 0.208 267 L C 2.355 179.379 176.870 0.257 0.000 1.073 267 L CA 1.343 56.300 54.840 0.195 0.000 0.745 267 L CB -0.380 41.767 42.059 0.147 0.000 0.894 267 L HN 0.169 nan 8.230 nan 0.000 0.432 268 I N -1.035 119.625 120.570 0.150 0.000 2.194 268 I HA -0.308 3.862 4.170 0.000 0.000 0.246 268 I C 2.375 178.662 176.117 0.284 0.000 1.093 268 I CA 1.205 62.627 61.300 0.203 0.000 1.355 268 I CB -0.386 37.661 38.000 0.079 0.000 1.046 268 I HN 0.029 nan 8.210 nan 0.000 0.413 269 V N 0.372 120.391 119.914 0.175 0.000 2.453 269 V HA -0.242 3.878 4.120 0.000 0.000 0.247 269 V C 2.469 178.631 176.094 0.114 0.000 1.048 269 V CA 1.861 64.236 62.300 0.124 0.000 1.049 269 V CB -0.548 31.319 31.823 0.074 0.000 0.672 269 V HN 0.476 nan 8.190 nan 0.000 0.457 270 E N -0.441 119.847 120.200 0.147 0.000 2.110 270 E HA -0.234 4.116 4.350 0.000 0.000 0.193 270 E C 1.802 178.412 176.600 0.016 0.000 0.988 270 E CA 1.410 57.859 56.400 0.081 0.000 0.804 270 E CB -0.101 29.660 29.700 0.102 0.000 0.745 270 E HN 0.726 nan 8.360 nan 0.000 0.458 271 Y N -0.672 119.658 120.300 0.049 0.000 2.529 271 Y HA 0.195 4.745 4.550 0.000 0.000 0.290 271 Y C 1.433 177.204 175.900 -0.216 0.000 1.177 271 Y CA 0.791 58.898 58.100 0.012 0.000 1.305 271 Y CB 0.788 39.352 38.460 0.172 0.000 1.047 271 Y HN 0.235 nan 8.280 nan 0.000 0.522 272 G N -1.440 107.307 108.800 -0.087 0.000 2.134 272 G HA2 -0.268 3.692 3.960 0.000 0.000 0.209 272 G HA3 -0.268 3.692 3.960 0.000 0.000 0.209 272 G C -0.330 174.348 174.900 -0.370 0.000 0.993 272 G CA -0.481 44.478 45.100 -0.235 0.000 0.669 272 G HN 0.299 nan 8.290 nan 0.000 0.519 273 Y N -0.797 119.519 120.300 0.027 0.000 2.432 273 Y HA 0.780 5.330 4.550 0.000 0.000 0.322 273 Y C 0.931 176.818 175.900 -0.021 0.000 1.246 273 Y CA -1.240 56.834 58.100 -0.044 0.000 1.268 273 Y CB 0.669 39.064 38.460 -0.108 0.000 1.276 273 Y HN 0.069 nan 8.280 nan 0.000 0.499 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.214 63.100 0.190 0.000 0.800 276 P CB 0.000 31.675 31.700 -0.041 0.000 0.726