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 2q26_1_A DATA FIRST_RESID 19 DATA SEQUENCE TTQTAPVPQQ NVPRNGXXXX XXXXXXXXXX XXXXXAALTR LSQPGLAFLK DATA SEQUENCE cAFAPPDFNT DPGKGIPDRF EGKVVSRKDV LNQSISFTAG QDTFILIAPT DATA SEQUENCE PGVAYWSASV PAGTFPTSAT TFNPVNYPGF TSMFGTTSTS RSDQVSSFRY DATA SEQUENCE ASMNVGIYPT SNLMQFAGSI TVWKCPVKLS TVQFPVATDP ATSSLVHTLV DATA SEQUENCE GLDGVLAVGP DNFSESFIKG VFSQSACNEP DFEFNDILEG IQTLPPANVS DATA SEQUENCE LGSTGQPFTM DSGAEATSGV VGWGNMDTIV IRVSAPEGAV NSAILKAWSc DATA SEQUENCE IEYRPNPNAM LYQFGHDSPP LDEVALQEYR TVARSLPVAV IAAQN 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.700 174.700 0.000 0.000 1.109 19 T CA 0.000 62.100 62.100 0.000 0.000 1.349 19 T CB 0.000 68.868 68.868 0.000 0.000 0.612 20 T N 2.215 116.769 114.554 0.000 0.000 3.160 20 T HA 0.215 4.565 4.350 -0.000 0.000 0.257 20 T C 0.362 175.062 174.700 0.000 0.000 1.147 20 T CA 0.492 62.592 62.100 0.000 0.000 1.064 20 T CB -0.413 68.455 68.868 0.000 0.000 0.949 20 T HN 0.428 nan 8.240 nan 0.000 0.526 21 Q N 0.256 120.056 119.800 0.000 0.000 3.246 21 Q HA -0.192 4.148 4.340 -0.000 0.000 0.026 21 Q C 1.236 177.236 176.000 0.001 0.000 1.717 21 Q CA 0.805 56.609 55.803 0.001 0.000 0.236 21 Q CB -0.438 28.301 28.738 0.001 0.000 0.602 21 Q HN 0.600 nan 8.270 nan 0.000 0.322 22 T N -1.283 113.271 114.554 0.001 0.000 2.739 22 T HA 0.384 4.734 4.350 -0.000 0.000 0.249 22 T C 0.549 175.250 174.700 0.001 0.000 1.050 22 T CA 0.581 62.681 62.100 0.001 0.000 1.165 22 T CB 0.283 69.152 68.868 0.001 0.000 0.872 22 T HN 1.219 nan 8.240 nan 0.000 0.411 23 A N 2.037 124.857 122.820 0.001 0.000 2.522 23 A HA 0.559 4.879 4.320 -0.000 0.000 0.290 23 A C -2.605 174.979 177.584 0.001 0.000 1.047 23 A CA -1.065 50.973 52.037 0.001 0.000 0.935 23 A CB 0.785 19.786 19.000 0.001 0.000 1.451 23 A HN 0.376 nan 8.150 nan 0.000 0.398 24 P HA 0.211 nan 4.420 nan 0.000 0.249 24 P C 0.099 177.399 177.300 0.001 0.000 1.593 24 P CA -0.077 63.023 63.100 0.001 0.000 0.896 24 P CB -0.357 31.343 31.700 0.001 0.000 1.581 25 V N 3.494 123.408 119.914 0.001 0.000 3.050 25 V HA -0.141 3.979 4.120 -0.000 0.000 0.283 25 V C -1.442 174.652 176.094 0.001 0.000 1.384 25 V CA 0.017 62.317 62.300 0.001 0.000 1.419 25 V CB -1.148 30.675 31.823 0.001 0.000 0.820 25 V HN 0.400 nan 8.190 nan 0.000 0.463 26 P HA 0.154 nan 4.420 nan 0.000 0.277 26 P C -0.543 176.757 177.300 0.001 0.000 1.354 26 P CA -0.287 62.814 63.100 0.001 0.000 0.891 26 P CB 0.672 32.373 31.700 0.001 0.000 1.058 27 Q N 3.219 123.019 119.800 0.001 0.000 2.369 27 Q HA 0.164 4.504 4.340 -0.000 0.000 0.247 27 Q C 0.462 176.462 176.000 0.001 0.000 1.083 27 Q CA 0.219 56.022 55.803 0.001 0.000 0.905 27 Q CB 0.901 29.640 28.738 0.001 0.000 1.305 27 Q HN 0.552 nan 8.270 nan 0.000 0.465 28 Q N 0.904 120.705 119.800 0.001 0.000 2.448 28 Q HA 0.267 4.607 4.340 -0.000 0.000 0.192 28 Q C -0.038 175.963 176.000 0.002 0.000 1.001 28 Q CA -1.083 54.721 55.803 0.001 0.000 1.018 28 Q CB 0.682 29.421 28.738 0.001 0.000 1.290 28 Q HN 0.483 nan 8.270 nan 0.000 0.517 29 N N 0.704 119.405 118.700 0.002 0.000 2.780 29 N HA -0.162 4.578 4.740 -0.000 0.000 0.296 29 N C -1.309 174.202 175.510 0.002 0.000 1.074 29 N CA 0.682 53.733 53.050 0.002 0.000 0.806 29 N CB -0.814 37.675 38.487 0.002 0.000 0.966 29 N HN 0.377 nan 8.380 nan 0.000 0.585 30 V N -0.245 119.670 119.914 0.002 0.000 2.623 30 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 30 V C -1.942 174.153 176.094 0.002 0.000 1.054 30 V CA -1.947 60.354 62.300 0.002 0.000 0.882 30 V CB 1.620 33.445 31.823 0.002 0.000 1.002 30 V HN 0.106 nan 8.190 nan 0.000 0.424 31 P HA 0.062 nan 4.420 nan 0.000 0.262 31 P C -0.457 176.845 177.300 0.003 0.000 1.151 31 P CA 0.398 63.500 63.100 0.003 0.000 0.757 31 P CB 0.191 31.893 31.700 0.003 0.000 0.754 32 R N 3.164 123.666 120.500 0.003 0.000 2.265 32 R HA 0.559 4.899 4.340 -0.000 0.000 0.319 32 R C -0.786 175.516 176.300 0.003 0.000 1.006 32 R CA -0.472 55.629 56.100 0.002 0.000 0.880 32 R CB -0.162 30.139 30.300 0.002 0.000 1.077 32 R HN 0.536 nan 8.270 nan 0.000 0.454 33 N N 2.030 120.732 118.700 0.002 0.000 6.076 33 N HA 0.379 5.119 4.740 -0.000 0.000 0.131 33 N C -1.667 173.844 175.510 0.002 0.000 1.042 33 N CA 0.648 53.699 53.050 0.002 0.000 1.110 33 N CB 0.379 38.867 38.487 0.003 0.000 1.487 33 N HN 0.852 nan 8.380 nan 0.000 1.149 55 A N -2.602 120.216 122.820 -0.003 0.000 5.905 55 A HA 0.227 4.547 4.320 -0.000 0.000 0.210 55 A C 0.517 178.098 177.584 -0.005 0.000 2.489 55 A CA 0.824 52.859 52.037 -0.003 0.000 0.693 55 A CB -1.774 17.226 19.000 -0.001 0.000 0.759 55 A HN 2.393 nan 8.150 nan 0.000 0.325 56 L N 0.016 121.236 121.223 -0.004 0.000 2.298 56 L HA 0.195 4.535 4.340 -0.000 0.000 0.209 56 L C 2.427 179.294 176.870 -0.005 0.000 1.084 56 L CA 2.830 57.666 54.840 -0.007 0.000 0.816 56 L CB -0.372 41.683 42.059 -0.007 0.000 0.967 56 L HN 1.346 nan 8.230 nan 0.000 0.460 57 T N -0.897 113.656 114.554 -0.000 0.000 3.928 57 T HA 0.073 4.423 4.350 -0.000 0.000 0.247 57 T C 0.523 175.227 174.700 0.006 0.000 0.955 57 T CA -0.099 62.003 62.100 0.004 0.000 0.935 57 T CB -0.885 67.987 68.868 0.007 0.000 1.180 57 T HN 0.000 nan 8.240 nan 0.000 0.660 58 R N 1.950 122.452 120.500 0.002 0.000 2.502 58 R HA 0.353 4.693 4.340 -0.000 0.000 0.298 58 R C -0.158 176.141 176.300 -0.002 0.000 1.018 58 R CA -0.841 55.261 56.100 0.003 0.000 0.899 58 R CB 1.639 31.939 30.300 -0.000 0.000 1.181 58 R HN 0.607 nan 8.270 nan 0.000 0.444 59 L N 0.846 122.071 121.223 0.003 0.000 2.371 59 L HA 0.494 4.834 4.340 -0.000 0.000 0.272 59 L C 0.757 177.620 176.870 -0.012 0.000 1.124 59 L CA -0.492 54.346 54.840 -0.004 0.000 0.816 59 L CB 1.225 43.292 42.059 0.014 0.000 1.129 59 L HN 0.582 nan 8.230 nan 0.000 0.448 60 S N 1.793 117.476 115.700 -0.028 0.000 2.563 60 S HA -0.079 4.391 4.470 -0.000 0.000 0.269 60 S C 0.832 175.414 174.600 -0.030 0.000 1.364 60 S CA 0.400 58.579 58.200 -0.036 0.000 1.010 60 S CB 0.888 64.055 63.200 -0.055 0.000 0.877 60 S HN 0.944 nan 8.310 nan 0.000 0.549 61 Q N 0.897 120.675 119.800 -0.037 0.000 2.119 61 Q HA -0.016 4.324 4.340 -0.000 0.000 0.201 61 Q C -0.904 175.072 176.000 -0.041 0.000 0.972 61 Q CA 1.149 56.929 55.803 -0.038 0.000 0.847 61 Q CB -1.244 27.468 28.738 -0.045 0.000 0.903 61 Q HN 0.655 nan 8.270 nan 0.000 0.433 62 P HA -0.079 nan 4.420 nan 0.000 0.217 62 P C 1.058 178.352 177.300 -0.009 0.000 1.150 62 P CA 1.891 64.962 63.100 -0.049 0.000 0.832 62 P CB -0.389 31.263 31.700 -0.080 0.000 0.787 63 G N -0.181 108.605 108.800 -0.023 0.000 2.408 63 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 63 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 63 G C 1.447 176.406 174.900 0.098 0.000 1.150 63 G CA 0.392 45.495 45.100 0.005 0.000 0.776 63 G HN 0.205 nan 8.290 nan 0.000 0.542 64 L N 1.332 122.585 121.223 0.050 0.000 2.017 64 L HA 0.182 4.522 4.340 -0.000 0.000 0.208 64 L C 3.066 179.959 176.870 0.038 0.000 1.073 64 L CA 2.080 56.954 54.840 0.056 0.000 0.745 64 L CB -0.755 41.311 42.059 0.012 0.000 0.894 64 L HN 0.229 nan 8.230 nan 0.000 0.432 65 A N -0.399 122.419 122.820 -0.003 0.000 1.849 65 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 65 A C 2.322 179.908 177.584 0.002 0.000 1.202 65 A CA 2.104 54.112 52.037 -0.049 0.000 0.629 65 A CB -1.511 17.458 19.000 -0.051 0.000 0.834 65 A HN 0.590 nan 8.150 nan 0.000 0.447 66 F N 0.586 120.486 119.950 -0.083 0.000 2.106 66 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 66 F C 1.908 177.672 175.800 -0.060 0.000 1.082 66 F CA 2.213 60.158 58.000 -0.093 0.000 1.244 66 F CB -0.275 38.637 39.000 -0.146 0.000 0.997 66 F HN 0.180 nan 8.300 nan 0.000 0.486 67 L N -0.185 121.128 121.223 0.151 0.000 2.093 67 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 67 L C 2.497 179.403 176.870 0.059 0.000 1.085 67 L CA 1.610 56.538 54.840 0.147 0.000 0.755 67 L CB -0.606 41.647 42.059 0.323 0.000 0.904 67 L HN 0.172 nan 8.230 nan 0.000 0.435 68 K N -0.958 119.452 120.400 0.016 0.000 2.001 68 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 68 K C 2.134 178.743 176.600 0.016 0.000 1.048 68 K CA 1.541 57.841 56.287 0.022 0.000 0.932 68 K CB -0.457 31.883 32.500 -0.267 0.000 0.715 68 K HN 0.285 nan 8.250 nan 0.000 0.437 69 c N 0.793 119.336 118.600 -0.095 0.000 2.430 69 c HA 0.044 4.614 4.570 -0.000 0.000 0.288 69 c C 2.505 176.543 174.090 -0.087 0.000 1.448 69 c CA 0.677 56.970 56.329 -0.060 0.000 1.784 69 c CB -1.055 41.405 42.510 -0.083 0.000 1.776 69 c HN 0.485 nan 8.230 nan 0.000 0.547 70 A N -1.687 120.944 122.820 -0.314 0.000 2.030 70 A HA 0.261 4.581 4.320 -0.000 0.000 0.215 70 A C 1.594 178.858 177.584 -0.533 0.000 1.164 70 A CA 0.932 52.623 52.037 -0.576 0.000 0.697 70 A CB -0.369 17.973 19.000 -1.096 0.000 0.827 70 A HN 0.602 nan 8.150 nan 0.000 0.457 71 F N -1.998 118.065 119.950 0.190 0.000 2.740 71 F HA 0.503 5.030 4.527 -0.000 0.000 0.304 71 F C 0.999 177.003 175.800 0.339 0.000 1.098 71 F CA 0.464 58.598 58.000 0.224 0.000 1.258 71 F CB 0.862 39.956 39.000 0.157 0.000 1.061 71 F HN 0.142 nan 8.300 nan 0.000 0.598 72 A N 0.333 123.452 122.820 0.498 0.000 3.399 72 A HA 0.439 4.759 4.320 -0.000 0.000 0.262 72 A C -2.444 175.334 177.584 0.323 0.000 1.145 72 A CA -0.608 51.684 52.037 0.424 0.000 0.916 72 A CB -0.297 18.865 19.000 0.271 0.000 1.360 72 A HN -0.059 nan 8.150 nan 0.000 0.628 73 P HA 0.073 nan 4.420 nan 0.000 0.242 73 P C -1.826 175.289 177.300 -0.309 0.000 1.197 73 P CA 0.487 63.593 63.100 0.009 0.000 0.765 73 P CB -0.051 31.494 31.700 -0.259 0.000 0.936 74 P HA -0.001 nan 4.420 nan 0.000 0.224 74 P C 0.613 177.760 177.300 -0.254 0.000 1.159 74 P CA 0.978 63.909 63.100 -0.282 0.000 0.824 74 P CB -0.092 31.520 31.700 -0.147 0.000 0.833 75 D N -1.077 119.111 120.400 -0.354 0.000 2.384 75 D HA -0.071 4.569 4.640 -0.000 0.000 0.222 75 D C 0.005 175.783 176.300 -0.870 0.000 0.976 75 D CA 0.971 54.606 54.000 -0.607 0.000 0.915 75 D CB -0.526 39.771 40.800 -0.838 0.000 0.896 75 D HN 0.242 nan 8.370 nan 0.000 0.523 76 F N -0.469 119.422 119.950 -0.098 0.000 2.508 76 F HA 0.251 4.778 4.527 -0.000 0.000 0.325 76 F C 1.309 177.048 175.800 -0.101 0.000 1.090 76 F CA -1.251 56.696 58.000 -0.088 0.000 0.945 76 F CB 1.413 40.363 39.000 -0.084 0.000 1.156 76 F HN -0.378 nan 8.300 nan 0.000 0.463 77 N N 0.292 119.064 118.700 0.120 0.000 2.309 77 N HA -0.059 4.681 4.740 -0.000 0.000 0.182 77 N C -0.297 175.226 175.510 0.022 0.000 1.018 77 N CA 1.132 54.204 53.050 0.038 0.000 0.876 77 N CB 0.265 38.772 38.487 0.034 0.000 0.972 77 N HN 0.604 nan 8.380 nan 0.000 0.434 78 T N -0.193 114.389 114.554 0.046 0.000 2.956 78 T HA 0.166 4.516 4.350 -0.000 0.000 0.312 78 T C -1.811 172.877 174.700 -0.019 0.000 1.151 78 T CA -0.803 61.293 62.100 -0.006 0.000 1.024 78 T CB 1.472 70.328 68.868 -0.020 0.000 1.140 78 T HN 0.268 nan 8.240 nan 0.000 0.473 79 D N 2.190 122.555 120.400 -0.059 0.000 2.358 79 D HA 0.367 5.007 4.640 -0.000 0.000 0.258 79 D C -2.486 173.744 176.300 -0.117 0.000 1.223 79 D CA -1.027 52.918 54.000 -0.092 0.000 0.886 79 D CB 0.264 41.007 40.800 -0.094 0.000 1.120 79 D HN 0.069 nan 8.370 nan 0.000 0.482 80 P HA 0.386 nan 4.420 nan 0.000 0.286 80 P C -0.033 177.203 177.300 -0.106 0.000 1.269 80 P CA -0.734 62.266 63.100 -0.166 0.000 0.787 80 P CB 1.658 33.203 31.700 -0.259 0.000 0.920 81 G N 2.362 111.129 108.800 -0.056 0.000 3.582 81 G HA2 0.175 4.135 3.960 -0.000 0.000 0.302 81 G HA3 0.175 4.135 3.960 -0.000 0.000 0.302 81 G C 0.425 175.342 174.900 0.029 0.000 1.418 81 G CA -0.340 44.751 45.100 -0.015 0.000 0.718 81 G HN 0.327 nan 8.290 nan 0.000 0.479 82 K N 1.049 121.458 120.400 0.015 0.000 2.243 82 K HA 0.483 4.803 4.320 -0.000 0.000 0.201 82 K C 1.243 177.892 176.600 0.082 0.000 1.051 82 K CA 1.523 57.811 56.287 0.001 0.000 0.970 82 K CB 0.088 32.535 32.500 -0.089 0.000 0.755 82 K HN 1.163 nan 8.250 nan 0.000 0.465 83 G N -0.713 108.153 108.800 0.111 0.000 2.346 83 G HA2 0.061 4.021 3.960 -0.000 0.000 0.294 83 G HA3 0.061 4.021 3.960 -0.000 0.000 0.294 83 G C -1.464 173.524 174.900 0.147 0.000 1.294 83 G CA -0.591 44.605 45.100 0.160 0.000 0.962 83 G HN 0.041 nan 8.290 nan 0.000 0.508 84 I N 2.265 122.900 120.570 0.108 0.000 2.315 84 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 84 I C -1.492 174.480 176.117 -0.242 0.000 1.006 84 I CA -2.001 59.264 61.300 -0.060 0.000 1.265 84 I CB 2.119 40.067 38.000 -0.087 0.000 1.387 84 I HN 0.261 nan 8.210 nan 0.000 0.475 85 P HA 0.000 nan 4.420 nan 0.000 0.261 85 P C -0.884 176.176 177.300 -0.400 0.000 1.650 85 P CA 0.035 62.905 63.100 -0.383 0.000 0.846 85 P CB -0.506 30.943 31.700 -0.418 0.000 1.758 86 D N -1.294 118.898 120.400 -0.346 0.000 2.440 86 D HA 0.162 4.802 4.640 -0.000 0.000 0.258 86 D C 1.436 177.672 176.300 -0.106 0.000 1.092 86 D CA -0.939 52.901 54.000 -0.268 0.000 1.016 86 D CB 1.111 41.735 40.800 -0.293 0.000 1.141 86 D HN -0.241 nan 8.370 nan 0.000 0.552 87 R N -0.757 119.709 120.500 -0.056 0.000 2.190 87 R HA -0.209 4.131 4.340 -0.000 0.000 0.255 87 R C 0.819 177.163 176.300 0.074 0.000 1.143 87 R CA 0.834 56.938 56.100 0.006 0.000 0.965 87 R CB -1.061 29.258 30.300 0.031 0.000 0.889 87 R HN 0.520 nan 8.270 nan 0.000 0.448 88 F N 2.111 122.045 119.950 -0.026 0.000 2.602 88 F HA -0.079 4.448 4.527 -0.000 0.000 0.385 88 F C 0.798 176.620 175.800 0.035 0.000 1.063 88 F CA 0.386 58.406 58.000 0.034 0.000 1.233 88 F CB 0.388 39.443 39.000 0.091 0.000 1.067 88 F HN -0.033 nan 8.300 nan 0.000 0.564 89 E N 3.411 123.200 120.200 -0.686 0.000 2.812 89 E HA 0.238 4.588 4.350 -0.000 0.000 0.211 89 E C 0.755 176.885 176.600 -0.782 0.000 0.986 89 E CA -0.319 55.708 56.400 -0.621 0.000 1.119 89 E CB 0.253 29.795 29.700 -0.263 0.000 1.046 89 E HN 0.839 nan 8.360 nan 0.000 0.474 90 G N 0.758 108.603 108.800 -1.592 0.000 2.588 90 G HA2 0.096 4.056 3.960 -0.000 0.000 0.278 90 G HA3 0.096 4.056 3.960 -0.000 0.000 0.278 90 G C -0.286 174.456 174.900 -0.263 0.000 1.307 90 G CA -0.461 44.261 45.100 -0.629 0.000 1.016 90 G HN 0.023 nan 8.290 nan 0.000 0.503 91 K N -1.045 119.349 120.400 -0.010 0.000 2.326 91 K HA 0.432 4.752 4.320 -0.000 0.000 0.275 91 K C -0.080 176.556 176.600 0.061 0.000 1.018 91 K CA -0.101 56.185 56.287 -0.003 0.000 0.962 91 K CB 0.811 33.294 32.500 -0.028 0.000 0.953 91 K HN 0.531 nan 8.250 nan 0.000 0.475 92 V N -0.177 119.737 119.914 -0.000 0.000 3.216 92 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 92 V C -1.299 174.698 176.094 -0.163 0.000 1.286 92 V CA -1.140 61.181 62.300 0.036 0.000 1.048 92 V CB 1.976 33.930 31.823 0.218 0.000 1.081 92 V HN 0.354 nan 8.190 nan 0.000 0.442 93 V N 2.169 122.046 119.914 -0.061 0.000 2.487 93 V HA 0.726 4.846 4.120 -0.000 0.000 0.298 93 V C 0.296 176.395 176.094 0.010 0.000 1.028 93 V CA 0.071 62.302 62.300 -0.115 0.000 0.860 93 V CB 1.691 33.510 31.823 -0.007 0.000 0.991 93 V HN 1.228 nan 8.190 nan 0.000 0.427 94 S N 5.222 120.886 115.700 -0.061 0.000 2.525 94 S HA 0.820 5.290 4.470 -0.000 0.000 0.290 94 S C -0.493 174.137 174.600 0.050 0.000 1.152 94 S CA -0.849 57.379 58.200 0.046 0.000 1.072 94 S CB 1.898 65.160 63.200 0.102 0.000 1.027 94 S HN 0.764 nan 8.310 nan 0.000 0.500 95 R N 0.951 121.491 120.500 0.066 0.000 2.628 95 R HA 0.414 4.754 4.340 -0.000 0.000 0.288 95 R C -1.402 174.905 176.300 0.011 0.000 0.980 95 R CA -0.569 55.559 56.100 0.047 0.000 0.891 95 R CB 1.479 31.858 30.300 0.130 0.000 1.188 95 R HN 0.766 nan 8.270 nan 0.000 0.450 96 K N 3.754 124.150 120.400 -0.008 0.000 2.419 96 K HA 0.164 4.484 4.320 -0.000 0.000 0.244 96 K C -1.184 175.407 176.600 -0.015 0.000 1.045 96 K CA -0.545 55.741 56.287 -0.001 0.000 1.004 96 K CB 0.722 33.221 32.500 -0.002 0.000 1.376 96 K HN 0.569 nan 8.250 nan 0.000 0.460 97 D N 2.452 122.790 120.400 -0.103 0.000 2.390 97 D HA 0.144 4.784 4.640 -0.000 0.000 0.249 97 D C -0.492 175.775 176.300 -0.054 0.000 1.144 97 D CA 0.082 53.924 54.000 -0.264 0.000 0.880 97 D CB 1.675 41.984 40.800 -0.818 0.000 1.182 97 D HN 0.131 nan 8.370 nan 0.000 0.451 98 V N 3.815 123.880 119.914 0.251 0.000 2.612 98 V HA 0.228 4.348 4.120 -0.000 0.000 0.301 98 V C -0.492 175.922 176.094 0.533 0.000 1.059 98 V CA -0.864 61.751 62.300 0.524 0.000 0.886 98 V CB 2.589 34.606 31.823 0.323 0.000 1.007 98 V HN 0.359 nan 8.190 nan 0.000 0.426 99 L N 4.296 125.831 121.223 0.520 0.000 2.333 99 L HA 0.672 5.012 4.340 -0.000 0.000 0.280 99 L C -0.905 176.062 176.870 0.162 0.000 1.004 99 L CA -0.183 54.797 54.840 0.234 0.000 0.820 99 L CB 1.667 43.694 42.059 -0.054 0.000 1.247 99 L HN 0.771 nan 8.230 nan 0.000 0.416 100 N N 3.130 121.898 118.700 0.114 0.000 2.476 100 N HA 0.431 5.171 4.740 -0.000 0.000 0.257 100 N C -1.127 174.410 175.510 0.046 0.000 0.970 100 N CA -0.300 52.791 53.050 0.067 0.000 0.938 100 N CB 1.253 39.769 38.487 0.049 0.000 1.144 100 N HN 0.524 nan 8.380 nan 0.000 0.500 101 Q N 1.146 120.969 119.800 0.038 0.000 2.375 101 Q HA 0.608 4.948 4.340 -0.000 0.000 0.271 101 Q C -1.439 174.562 176.000 0.002 0.000 1.074 101 Q CA -0.798 55.028 55.803 0.039 0.000 0.808 101 Q CB 1.419 30.227 28.738 0.116 0.000 1.327 101 Q HN 0.547 nan 8.270 nan 0.000 0.441 102 S N 3.964 119.659 115.700 -0.008 0.000 2.478 102 S HA 0.825 5.295 4.470 -0.000 0.000 0.312 102 S C -0.306 174.254 174.600 -0.066 0.000 1.094 102 S CA -0.834 57.351 58.200 -0.025 0.000 1.081 102 S CB 0.369 63.564 63.200 -0.009 0.000 1.007 102 S HN 0.693 nan 8.310 nan 0.000 0.475 103 I N -1.054 119.432 120.570 -0.140 0.000 2.619 103 I HA 0.666 4.836 4.170 -0.000 0.000 0.292 103 I C -1.054 174.849 176.117 -0.357 0.000 1.100 103 I CA -0.698 60.442 61.300 -0.267 0.000 1.043 103 I CB 2.302 40.054 38.000 -0.414 0.000 1.239 103 I HN 0.425 nan 8.210 nan 0.000 0.420 104 S N 5.689 121.243 115.700 -0.244 0.000 2.422 104 S HA 0.549 5.019 4.470 -0.000 0.000 0.298 104 S C -0.589 173.903 174.600 -0.179 0.000 1.118 104 S CA -0.375 57.739 58.200 -0.143 0.000 1.083 104 S CB 0.252 63.428 63.200 -0.041 0.000 0.971 104 S HN 0.415 nan 8.310 nan 0.000 0.478 105 F N 2.748 122.695 119.950 -0.005 0.000 2.472 105 F HA 0.183 4.710 4.527 -0.000 0.000 0.364 105 F C 1.677 177.453 175.800 -0.041 0.000 1.090 105 F CA -0.695 57.290 58.000 -0.025 0.000 1.188 105 F CB 0.341 39.296 39.000 -0.074 0.000 1.105 105 F HN 0.404 nan 8.300 nan 0.000 0.536 106 T N 1.731 116.363 114.554 0.130 0.000 2.853 106 T HA 0.499 4.849 4.350 -0.000 0.000 0.298 106 T C 0.508 175.237 174.700 0.048 0.000 0.978 106 T CA -0.943 61.195 62.100 0.063 0.000 1.152 106 T CB 0.700 69.591 68.868 0.040 0.000 0.914 106 T HN 0.817 nan 8.240 nan 0.000 0.539 107 A N 3.165 125.997 122.820 0.020 0.000 2.599 107 A HA 0.449 4.769 4.320 -0.000 0.000 0.240 107 A C 1.878 179.460 177.584 -0.004 0.000 1.109 107 A CA 0.137 52.174 52.037 -0.001 0.000 0.798 107 A CB -1.318 17.677 19.000 -0.008 0.000 1.050 107 A HN 2.466 nan 8.150 nan 0.000 0.518 108 G N -0.751 108.040 108.800 -0.016 0.000 2.420 108 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.305 108 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.305 108 G C 0.191 175.084 174.900 -0.012 0.000 0.971 108 G CA 1.280 46.369 45.100 -0.018 0.000 0.843 108 G HN 0.945 nan 8.290 nan 0.000 0.512 109 Q N -0.883 118.918 119.800 0.001 0.000 2.379 109 Q HA 0.361 4.701 4.340 -0.000 0.000 0.278 109 Q C -1.741 174.287 176.000 0.045 0.000 1.068 109 Q CA -0.975 54.838 55.803 0.017 0.000 0.816 109 Q CB 1.748 30.500 28.738 0.024 0.000 1.387 109 Q HN 0.149 nan 8.270 nan 0.000 0.413 110 D N 2.088 122.538 120.400 0.082 0.000 2.396 110 D HA 0.214 4.854 4.640 -0.000 0.000 0.225 110 D C -0.777 175.714 176.300 0.318 0.000 1.121 110 D CA 0.038 54.146 54.000 0.181 0.000 0.853 110 D CB 1.200 42.156 40.800 0.259 0.000 1.043 110 D HN 0.259 nan 8.370 nan 0.000 0.500 111 T N 2.289 117.003 114.554 0.267 0.000 2.817 111 T HA 0.298 4.648 4.350 -0.000 0.000 0.293 111 T C 0.055 175.022 174.700 0.445 0.000 0.964 111 T CA -0.347 61.961 62.100 0.347 0.000 1.085 111 T CB 0.343 69.434 68.868 0.372 0.000 0.921 111 T HN 0.050 nan 8.240 nan 0.000 0.502 112 F N 2.889 122.944 119.950 0.175 0.000 2.411 112 F HA 0.508 5.035 4.527 -0.000 0.000 0.352 112 F C 0.337 176.355 175.800 0.363 0.000 1.123 112 F CA -1.708 56.445 58.000 0.255 0.000 1.044 112 F CB 0.670 39.885 39.000 0.359 0.000 1.135 112 F HN 0.371 nan 8.300 nan 0.000 0.461 113 I N 5.203 125.918 120.570 0.242 0.000 2.377 113 I HA 0.354 4.524 4.170 -0.000 0.000 0.293 113 I C -0.699 175.485 176.117 0.112 0.000 0.987 113 I CA -0.666 60.777 61.300 0.238 0.000 1.185 113 I CB 1.634 39.674 38.000 0.067 0.000 1.341 113 I HN 0.297 nan 8.210 nan 0.000 0.455 114 L N 6.620 127.957 121.223 0.191 0.000 2.305 114 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 114 L C -0.524 176.436 176.870 0.150 0.000 1.013 114 L CA -0.782 54.085 54.840 0.046 0.000 0.819 114 L CB 1.941 43.943 42.059 -0.095 0.000 1.227 114 L HN 0.424 nan 8.230 nan 0.000 0.417 115 I N 3.424 124.010 120.570 0.025 0.000 2.310 115 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 115 I C 0.476 176.557 176.117 -0.060 0.000 1.073 115 I CA -0.021 61.299 61.300 0.033 0.000 1.216 115 I CB 0.822 38.792 38.000 -0.049 0.000 1.415 115 I HN 0.548 nan 8.210 nan 0.000 0.480 116 A N 9.225 132.004 122.820 -0.069 0.000 2.350 116 A HA 0.843 5.163 4.320 -0.000 0.000 0.318 116 A C -2.303 174.987 177.584 -0.489 0.000 1.132 116 A CA -1.472 50.345 52.037 -0.367 0.000 0.811 116 A CB 1.195 19.847 19.000 -0.580 0.000 1.313 116 A HN 0.475 nan 8.150 nan 0.000 0.454 117 P HA 0.081 nan 4.420 nan 0.000 0.232 117 P C -0.296 176.680 177.300 -0.539 0.000 1.738 117 P CA 0.349 62.851 63.100 -0.996 0.000 0.948 117 P CB -0.955 30.077 31.700 -1.113 0.000 1.943 118 T N -1.355 113.076 114.554 -0.205 0.000 3.042 118 T HA 0.390 4.740 4.350 -0.000 0.000 0.356 118 T C -2.753 172.063 174.700 0.194 0.000 1.233 118 T CA -3.007 59.094 62.100 0.002 0.000 1.038 118 T CB 0.242 69.196 68.868 0.143 0.000 1.089 118 T HN -0.052 nan 8.240 nan 0.000 0.531 119 P HA 0.117 nan 4.420 nan 0.000 0.259 119 P C 1.311 178.690 177.300 0.132 0.000 1.155 119 P CA 1.631 64.756 63.100 0.042 0.000 0.759 119 P CB -0.039 31.474 31.700 -0.310 0.000 0.753 120 G N 1.423 110.448 108.800 0.375 0.000 2.241 120 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 120 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 120 G C -0.023 175.232 174.900 0.593 0.000 0.998 120 G CA 0.067 45.495 45.100 0.547 0.000 0.621 120 G HN 0.829 nan 8.290 nan 0.000 0.519 121 V N -1.215 118.966 119.914 0.445 0.000 2.483 121 V HA 0.883 5.003 4.120 -0.000 0.000 0.297 121 V C 1.074 177.183 176.094 0.024 0.000 1.027 121 V CA 0.200 62.577 62.300 0.127 0.000 0.855 121 V CB 1.110 32.848 31.823 -0.140 0.000 0.995 121 V HN 1.626 nan 8.190 nan 0.000 0.424 122 A N 5.722 128.283 122.820 -0.432 0.000 1.837 122 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 122 A C 0.852 178.402 177.584 -0.057 0.000 1.210 122 A CA 2.415 54.078 52.037 -0.624 0.000 0.632 122 A CB -0.717 17.957 19.000 -0.543 0.000 0.843 122 A HN 1.810 nan 8.150 nan 0.000 0.448 123 Y N -6.205 113.976 120.300 -0.199 0.000 2.677 123 Y HA 0.665 5.215 4.550 -0.000 0.000 0.334 123 Y C -1.409 174.429 175.900 -0.103 0.000 1.154 123 Y CA -2.294 55.799 58.100 -0.013 0.000 1.070 123 Y CB 0.433 38.891 38.460 -0.005 0.000 1.294 123 Y HN 0.202 nan 8.280 nan 0.000 0.475 124 W N 0.734 122.149 121.300 0.191 0.000 2.702 124 W HA 0.771 5.431 4.660 -0.000 0.000 0.331 124 W C -0.220 176.576 176.519 0.461 0.000 1.049 124 W CA -0.590 56.873 57.345 0.196 0.000 1.230 124 W CB 2.326 31.871 29.460 0.141 0.000 1.408 124 W HN 0.641 nan 8.180 nan 0.000 0.492 125 S N 1.014 117.089 115.700 0.626 0.000 2.715 125 S HA 0.957 5.427 4.470 -0.000 0.000 0.307 125 S C -0.951 173.862 174.600 0.354 0.000 1.119 125 S CA -0.291 58.253 58.200 0.574 0.000 0.937 125 S CB 1.446 64.877 63.200 0.385 0.000 1.150 125 S HN 0.925 nan 8.310 nan 0.000 0.521 126 A N 1.083 123.937 122.820 0.057 0.000 2.602 126 A HA 0.545 4.865 4.320 -0.000 0.000 0.301 126 A C -0.911 176.567 177.584 -0.176 0.000 0.972 126 A CA -0.325 51.498 52.037 -0.357 0.000 0.704 126 A CB -0.005 18.170 19.000 -1.375 0.000 1.264 126 A HN 1.423 nan 8.150 nan 0.000 0.410 127 S N -0.110 115.497 115.700 -0.155 0.000 2.599 127 S HA 0.971 5.441 4.470 -0.000 0.000 0.287 127 S C -0.195 174.329 174.600 -0.126 0.000 1.105 127 S CA -0.123 58.048 58.200 -0.049 0.000 0.899 127 S CB 1.481 64.707 63.200 0.044 0.000 1.100 127 S HN 2.368 nan 8.310 nan 0.000 0.482 128 V N -3.368 116.490 119.914 -0.093 0.000 3.165 128 V HA 0.820 4.940 4.120 -0.000 0.000 0.309 128 V C -3.093 172.964 176.094 -0.061 0.000 1.267 128 V CA -2.832 59.396 62.300 -0.121 0.000 1.067 128 V CB 1.322 33.020 31.823 -0.209 0.000 1.082 128 V HN 0.814 nan 8.190 nan 0.000 0.451 129 P HA 0.266 nan 4.420 nan 0.000 0.272 129 P C -0.093 177.176 177.300 -0.052 0.000 1.223 129 P CA 0.405 63.474 63.100 -0.051 0.000 0.784 129 P CB 0.713 32.379 31.700 -0.057 0.000 0.923 130 A N 1.871 124.668 122.820 -0.038 0.000 2.561 130 A HA 0.364 4.684 4.320 -0.000 0.000 0.234 130 A C 1.494 179.030 177.584 -0.080 0.000 1.055 130 A CA 0.852 52.864 52.037 -0.041 0.000 0.756 130 A CB -1.544 17.434 19.000 -0.035 0.000 0.986 130 A HN 0.917 nan 8.150 nan 0.000 0.505 131 G N 1.579 110.312 108.800 -0.112 0.000 2.143 131 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.248 131 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.248 131 G C 0.266 174.994 174.900 -0.288 0.000 0.991 131 G CA 0.702 45.694 45.100 -0.180 0.000 0.689 131 G HN 1.541 nan 8.290 nan 0.000 0.522 132 T N -0.894 113.473 114.554 -0.313 0.000 2.907 132 T HA 0.777 5.127 4.350 -0.000 0.000 0.290 132 T C -0.638 173.767 174.700 -0.493 0.000 1.066 132 T CA -0.649 61.239 62.100 -0.353 0.000 1.012 132 T CB 2.206 70.958 68.868 -0.193 0.000 1.184 132 T HN 0.264 nan 8.240 nan 0.000 0.522 133 F N 0.394 120.281 119.950 -0.104 0.000 2.576 133 F HA 0.485 5.012 4.527 -0.000 0.000 0.313 133 F C -2.297 173.307 175.800 -0.326 0.000 1.078 133 F CA -2.635 55.225 58.000 -0.233 0.000 0.921 133 F CB 1.983 41.017 39.000 0.057 0.000 1.232 133 F HN 0.310 nan 8.300 nan 0.000 0.459 134 P HA -0.032 nan 4.420 nan 0.000 0.271 134 P C -0.520 176.742 177.300 -0.063 0.000 1.197 134 P CA 0.542 63.440 63.100 -0.337 0.000 0.777 134 P CB 0.421 31.820 31.700 -0.502 0.000 0.827 135 T N -3.728 110.799 114.554 -0.045 0.000 2.739 135 T HA 0.271 4.621 4.350 -0.000 0.000 0.303 135 T C 1.034 175.800 174.700 0.111 0.000 1.389 135 T CA -0.247 61.901 62.100 0.079 0.000 1.001 135 T CB 0.459 69.350 68.868 0.037 0.000 1.436 135 T HN 0.131 nan 8.240 nan 0.000 0.500 136 S N 0.715 116.483 115.700 0.113 0.000 2.409 136 S HA -0.250 4.220 4.470 -0.000 0.000 0.237 136 S C 2.349 176.994 174.600 0.075 0.000 1.060 136 S CA 1.734 59.994 58.200 0.100 0.000 1.052 136 S CB -1.263 61.974 63.200 0.061 0.000 0.871 136 S HN 1.123 nan 8.310 nan 0.000 0.465 137 A N 1.591 124.432 122.820 0.036 0.000 1.898 137 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 137 A C 1.511 179.088 177.584 -0.012 0.000 1.181 137 A CA 1.224 53.264 52.037 0.005 0.000 0.620 137 A CB -1.111 17.877 19.000 -0.020 0.000 0.819 137 A HN 0.509 nan 8.150 nan 0.000 0.442 138 T N 0.934 115.460 114.554 -0.046 0.000 2.926 138 T HA 0.435 4.785 4.350 -0.000 0.000 0.307 138 T C -0.179 174.493 174.700 -0.047 0.000 1.059 138 T CA 0.267 62.287 62.100 -0.134 0.000 1.122 138 T CB 0.926 69.595 68.868 -0.332 0.000 0.972 138 T HN 0.235 nan 8.240 nan 0.000 0.545 139 T N 2.357 116.849 114.554 -0.104 0.000 2.879 139 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 139 T C -0.772 173.919 174.700 -0.014 0.000 0.993 139 T CA -0.502 61.625 62.100 0.046 0.000 0.975 139 T CB 0.512 69.416 68.868 0.060 0.000 0.981 139 T HN 0.390 nan 8.240 nan 0.000 0.439 140 F N 3.172 123.240 119.950 0.198 0.000 2.404 140 F HA 0.448 4.975 4.527 -0.000 0.000 0.345 140 F C 0.957 176.977 175.800 0.367 0.000 1.110 140 F CA -0.634 57.533 58.000 0.279 0.000 1.130 140 F CB 1.133 40.367 39.000 0.389 0.000 1.129 140 F HN 0.398 nan 8.300 nan 0.000 0.500 141 N N 4.660 123.587 118.700 0.379 0.000 2.321 141 N HA 0.375 5.115 4.740 -0.000 0.000 0.299 141 N C -2.888 172.496 175.510 -0.209 0.000 1.048 141 N CA -1.472 51.638 53.050 0.099 0.000 0.836 141 N CB 2.133 40.617 38.487 -0.005 0.000 1.269 141 N HN 0.212 nan 8.380 nan 0.000 0.486 142 P HA 0.223 nan 4.420 nan 0.000 0.276 142 P C -0.742 176.101 177.300 -0.762 0.000 1.244 142 P CA -0.342 62.066 63.100 -1.155 0.000 0.801 142 P CB 1.294 32.150 31.700 -1.407 0.000 1.006 143 V N 2.738 122.132 119.914 -0.866 0.000 2.419 143 V HA 0.211 4.331 4.120 -0.000 0.000 0.287 143 V C 0.381 176.134 176.094 -0.568 0.000 1.017 143 V CA -0.784 61.079 62.300 -0.728 0.000 0.844 143 V CB 0.957 32.076 31.823 -1.174 0.000 1.011 143 V HN 0.538 nan 8.190 nan 0.000 0.429 144 N N 2.398 120.875 118.700 -0.373 0.000 2.354 144 N HA 0.280 5.020 4.740 -0.000 0.000 0.246 144 N C -0.794 174.675 175.510 -0.068 0.000 1.285 144 N CA -0.148 52.789 53.050 -0.188 0.000 0.925 144 N CB 0.957 39.379 38.487 -0.109 0.000 1.174 144 N HN 0.476 nan 8.380 nan 0.000 0.478 145 Y N 0.152 120.498 120.300 0.076 0.000 2.335 145 Y HA 0.273 4.823 4.550 -0.000 0.000 0.323 145 Y C -1.599 174.380 175.900 0.132 0.000 1.224 145 Y CA -1.724 56.449 58.100 0.121 0.000 1.241 145 Y CB 0.437 39.002 38.460 0.175 0.000 1.235 145 Y HN 0.373 nan 8.280 nan 0.000 0.492 146 P HA -0.010 nan 4.420 nan 0.000 0.264 146 P C 0.212 177.620 177.300 0.180 0.000 1.173 146 P CA 1.682 64.894 63.100 0.187 0.000 0.761 146 P CB 0.340 32.132 31.700 0.154 0.000 0.794 147 G N 2.485 111.373 108.800 0.146 0.000 2.283 147 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.280 147 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.280 147 G C 0.641 175.640 174.900 0.165 0.000 1.029 147 G CA 0.330 45.504 45.100 0.122 0.000 0.840 147 G HN 0.565 nan 8.290 nan 0.000 0.505 148 F N 1.377 121.389 119.950 0.104 0.000 2.154 148 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 148 F C 2.754 178.662 175.800 0.181 0.000 1.087 148 F CA 2.928 61.042 58.000 0.190 0.000 1.274 148 F CB -0.211 38.880 39.000 0.151 0.000 1.009 148 F HN 0.362 nan 8.300 nan 0.000 0.485 149 T N -3.043 111.717 114.554 0.343 0.000 2.904 149 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 149 T C 2.056 176.766 174.700 0.017 0.000 1.059 149 T CA 1.276 63.495 62.100 0.198 0.000 1.137 149 T CB -0.760 68.221 68.868 0.188 0.000 0.879 149 T HN 0.258 nan 8.240 nan 0.000 0.467 150 S N 0.887 116.579 115.700 -0.013 0.000 2.402 150 S HA 0.110 4.580 4.470 -0.000 0.000 0.229 150 S C 1.867 176.344 174.600 -0.207 0.000 1.021 150 S CA 1.252 59.407 58.200 -0.077 0.000 0.974 150 S CB -0.333 62.837 63.200 -0.051 0.000 0.800 150 S HN 0.412 nan 8.310 nan 0.000 0.484 151 M N -0.290 119.097 119.600 -0.356 0.000 2.429 151 M HA 0.299 4.779 4.480 -0.000 0.000 0.265 151 M C -0.295 175.457 176.300 -0.914 0.000 1.120 151 M CA 1.217 56.048 55.300 -0.782 0.000 1.173 151 M CB 0.352 32.250 32.600 -1.170 0.000 1.343 151 M HN 0.198 nan 8.290 nan 0.000 0.464 152 F N 0.418 120.104 119.950 -0.439 0.000 2.879 152 F HA 0.574 5.101 4.527 -0.000 0.000 0.354 152 F C 0.958 176.623 175.800 -0.224 0.000 1.291 152 F CA -0.310 57.449 58.000 -0.402 0.000 1.238 152 F CB -0.482 38.143 39.000 -0.624 0.000 1.005 152 F HN 0.270 nan 8.300 nan 0.000 0.508 153 G N 1.345 110.147 108.800 0.004 0.000 2.692 153 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 153 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 153 G C 0.577 175.549 174.900 0.120 0.000 1.340 153 G CA 0.173 45.304 45.100 0.052 0.000 0.896 153 G HN 0.518 nan 8.290 nan 0.000 0.570 154 T N -3.400 111.215 114.554 0.102 0.000 3.145 154 T HA 0.559 4.909 4.350 -0.000 0.000 0.281 154 T C 0.448 175.207 174.700 0.098 0.000 1.003 154 T CA 1.085 63.253 62.100 0.113 0.000 0.901 154 T CB 0.655 69.569 68.868 0.077 0.000 1.112 154 T HN 1.648 nan 8.240 nan 0.000 0.535 155 T N 0.972 115.584 114.554 0.097 0.000 3.109 155 T HA 0.389 4.739 4.350 -0.000 0.000 0.311 155 T C 1.179 175.931 174.700 0.088 0.000 1.011 155 T CA 0.196 62.344 62.100 0.080 0.000 1.026 155 T CB 1.532 70.435 68.868 0.058 0.000 1.047 155 T HN 0.134 nan 8.240 nan 0.000 0.448 156 S N 2.869 118.623 115.700 0.089 0.000 2.462 156 S HA -0.169 4.301 4.470 -0.000 0.000 0.251 156 S C 1.458 176.103 174.600 0.075 0.000 1.018 156 S CA 2.017 60.270 58.200 0.088 0.000 0.988 156 S CB -0.958 62.290 63.200 0.080 0.000 0.766 156 S HN 1.028 nan 8.310 nan 0.000 0.504 157 T N -2.789 111.804 114.554 0.065 0.000 3.223 157 T HA 0.470 4.820 4.350 -0.000 0.000 0.259 157 T C 0.492 175.223 174.700 0.053 0.000 1.015 157 T CA -0.161 61.973 62.100 0.056 0.000 0.908 157 T CB 0.205 69.101 68.868 0.047 0.000 1.054 157 T HN 0.228 nan 8.240 nan 0.000 0.567 158 S N 0.429 116.165 115.700 0.060 0.000 2.902 158 S HA 0.355 4.825 4.470 -0.000 0.000 0.250 158 S C 1.126 175.766 174.600 0.066 0.000 1.046 158 S CA -0.644 57.587 58.200 0.053 0.000 1.069 158 S CB 0.419 63.646 63.200 0.045 0.000 0.967 158 S HN 0.189 nan 8.310 nan 0.000 0.530 159 R N 2.241 122.789 120.500 0.079 0.000 2.052 159 R HA 0.016 4.356 4.340 -0.000 0.000 0.226 159 R C 2.624 179.006 176.300 0.137 0.000 1.145 159 R CA 1.833 58.004 56.100 0.118 0.000 0.952 159 R CB -1.006 29.329 30.300 0.059 0.000 0.847 159 R HN 0.487 nan 8.270 nan 0.000 0.431 160 S N 0.792 116.550 115.700 0.096 0.000 2.383 160 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 160 S C 0.365 174.986 174.600 0.035 0.000 1.030 160 S CA 1.069 59.317 58.200 0.080 0.000 1.002 160 S CB -0.553 62.689 63.200 0.071 0.000 0.829 160 S HN 0.158 nan 8.310 nan 0.000 0.467 161 D N 2.442 122.856 120.400 0.023 0.000 2.641 161 D HA 0.161 4.801 4.640 -0.000 0.000 0.241 161 D C 0.918 177.194 176.300 -0.039 0.000 1.182 161 D CA 0.602 54.600 54.000 -0.004 0.000 1.329 161 D CB -0.260 40.541 40.800 0.002 0.000 1.139 161 D HN 0.460 nan 8.370 nan 0.000 0.492 162 Q N -0.896 118.871 119.800 -0.056 0.000 7.936 162 Q HA -0.053 4.287 4.340 -0.000 0.000 0.368 162 Q C -0.795 175.132 176.000 -0.122 0.000 0.943 162 Q CA 0.154 55.894 55.803 -0.105 0.000 0.541 162 Q CB 0.130 28.765 28.738 -0.172 0.000 0.164 162 Q HN 0.240 nan 8.270 nan 0.000 0.899 163 V N 2.285 122.142 119.914 -0.095 0.000 2.848 163 V HA 0.106 4.226 4.120 -0.000 0.000 0.262 163 V C 0.965 177.095 176.094 0.059 0.000 1.061 163 V CA 0.815 63.078 62.300 -0.061 0.000 0.930 163 V CB 1.283 32.953 31.823 -0.256 0.000 1.058 163 V HN 0.407 nan 8.190 nan 0.000 0.491 164 S N 4.126 119.870 115.700 0.073 0.000 2.402 164 S HA -0.029 4.441 4.470 -0.000 0.000 0.233 164 S C 0.723 175.428 174.600 0.176 0.000 1.030 164 S CA 1.391 59.652 58.200 0.102 0.000 1.003 164 S CB -0.124 63.109 63.200 0.054 0.000 0.813 164 S HN 1.644 nan 8.310 nan 0.000 0.477 165 S N -0.561 115.275 115.700 0.226 0.000 2.672 165 S HA 0.760 5.230 4.470 -0.000 0.000 0.271 165 S C -0.874 174.044 174.600 0.529 0.000 1.171 165 S CA -0.796 57.625 58.200 0.370 0.000 0.817 165 S CB 1.132 64.416 63.200 0.139 0.000 1.150 165 S HN 1.015 nan 8.310 nan 0.000 0.478 166 F N -1.574 118.507 119.950 0.218 0.000 2.877 166 F HA 0.879 5.406 4.527 -0.000 0.000 0.319 166 F C -1.624 174.325 175.800 0.247 0.000 1.174 166 F CA -1.338 56.767 58.000 0.174 0.000 0.903 166 F CB 1.300 40.229 39.000 -0.119 0.000 1.357 166 F HN 0.951 nan 8.300 nan 0.000 0.472 167 R N 0.878 121.273 120.500 -0.175 0.000 2.536 167 R HA 0.427 4.767 4.340 -0.000 0.000 0.269 167 R C -2.556 173.644 176.300 -0.168 0.000 1.113 167 R CA -0.868 55.036 56.100 -0.326 0.000 0.948 167 R CB 1.114 31.140 30.300 -0.458 0.000 1.237 167 R HN 0.800 nan 8.270 nan 0.000 0.441 168 Y N 1.258 121.477 120.300 -0.136 0.000 2.346 168 Y HA 0.370 4.920 4.550 -0.000 0.000 0.330 168 Y C 1.179 177.058 175.900 -0.034 0.000 1.178 168 Y CA 0.899 58.969 58.100 -0.050 0.000 1.331 168 Y CB 1.893 40.323 38.460 -0.050 0.000 1.253 168 Y HN 0.920 nan 8.280 nan 0.000 0.529 169 A N 1.633 124.554 122.820 0.169 0.000 2.013 169 A HA 0.263 4.583 4.320 -0.000 0.000 0.204 169 A C 0.391 178.017 177.584 0.070 0.000 1.262 169 A CA 0.760 52.895 52.037 0.163 0.000 0.800 169 A CB -0.057 18.999 19.000 0.093 0.000 0.909 169 A HN 0.579 nan 8.150 nan 0.000 0.472 170 S N -1.919 113.846 115.700 0.109 0.000 2.638 170 S HA 0.768 5.238 4.470 -0.000 0.000 0.274 170 S C -0.855 173.839 174.600 0.156 0.000 1.157 170 S CA -0.522 57.730 58.200 0.087 0.000 0.826 170 S CB 1.489 64.722 63.200 0.055 0.000 1.139 170 S HN 0.411 nan 8.310 nan 0.000 0.474 171 M N 2.384 122.030 119.600 0.076 0.000 2.331 171 M HA 0.402 4.882 4.480 -0.000 0.000 0.228 171 M C -2.252 173.977 176.300 -0.118 0.000 0.986 171 M CA -0.148 55.161 55.300 0.016 0.000 0.972 171 M CB 1.167 33.737 32.600 -0.048 0.000 2.359 171 M HN 0.855 nan 8.290 nan 0.000 0.459 172 N N 2.365 120.884 118.700 -0.302 0.000 2.265 172 N HA 0.775 5.515 4.740 -0.000 0.000 0.300 172 N C -1.831 173.220 175.510 -0.764 0.000 1.148 172 N CA -0.609 52.110 53.050 -0.551 0.000 0.772 172 N CB 3.270 41.469 38.487 -0.479 0.000 1.434 172 N HN 0.421 nan 8.380 nan 0.000 0.481 173 V N -0.572 118.983 119.914 -0.598 0.000 3.012 173 V HA 0.886 5.006 4.120 -0.000 0.000 0.307 173 V C -0.908 175.091 176.094 -0.157 0.000 1.166 173 V CA -0.359 61.705 62.300 -0.392 0.000 0.974 173 V CB 1.944 33.620 31.823 -0.245 0.000 1.040 173 V HN 0.794 nan 8.190 nan 0.000 0.428 174 G N 4.766 113.615 108.800 0.081 0.000 2.620 174 G HA2 0.745 4.705 3.960 -0.000 0.000 0.301 174 G HA3 0.745 4.705 3.960 -0.000 0.000 0.301 174 G C -1.710 173.440 174.900 0.416 0.000 1.347 174 G CA -0.582 44.786 45.100 0.447 0.000 0.971 174 G HN 0.800 nan 8.290 nan 0.000 0.488 175 I N 1.501 122.290 120.570 0.364 0.000 2.476 175 I HA 0.259 4.429 4.170 -0.000 0.000 0.281 175 I C -1.180 175.108 176.117 0.285 0.000 1.040 175 I CA -0.595 60.890 61.300 0.308 0.000 1.094 175 I CB 1.539 39.633 38.000 0.156 0.000 1.219 175 I HN 0.474 nan 8.210 nan 0.000 0.450 176 Y N 6.442 126.742 120.300 -0.000 0.000 2.491 176 Y HA 0.347 4.897 4.550 -0.000 0.000 0.334 176 Y C -2.184 173.679 175.900 -0.063 0.000 0.969 176 Y CA -2.844 55.232 58.100 -0.040 0.000 1.241 176 Y CB 0.859 39.321 38.460 0.003 0.000 1.105 176 Y HN 0.336 nan 8.280 nan 0.000 0.503 177 P HA -0.100 nan 4.420 nan 0.000 0.261 177 P C 0.788 178.116 177.300 0.045 0.000 1.183 177 P CA 0.693 63.724 63.100 -0.115 0.000 0.761 177 P CB 0.690 32.129 31.700 -0.434 0.000 0.785 178 T N -1.139 113.500 114.554 0.142 0.000 3.092 178 T HA 0.192 4.542 4.350 -0.000 0.000 0.258 178 T C 0.626 175.416 174.700 0.150 0.000 1.031 178 T CA -0.090 62.087 62.100 0.127 0.000 0.925 178 T CB -0.153 68.785 68.868 0.117 0.000 1.036 178 T HN 0.158 nan 8.240 nan 0.000 0.544 179 S N 2.943 118.770 115.700 0.212 0.000 2.645 179 S HA 0.513 4.983 4.470 -0.000 0.000 0.266 179 S C 0.385 175.109 174.600 0.207 0.000 1.258 179 S CA -0.784 57.566 58.200 0.248 0.000 0.990 179 S CB 0.698 64.140 63.200 0.403 0.000 0.967 179 S HN 0.854 nan 8.310 nan 0.000 0.556 180 N N -0.298 118.543 118.700 0.235 0.000 2.538 180 N HA 0.226 4.966 4.740 -0.000 0.000 0.292 180 N C -0.233 175.485 175.510 0.346 0.000 1.262 180 N CA -0.728 52.446 53.050 0.207 0.000 0.976 180 N CB -0.045 38.529 38.487 0.146 0.000 1.161 180 N HN 0.265 nan 8.380 nan 0.000 0.598 181 L N -0.289 121.104 121.223 0.284 0.000 2.777 181 L HA 0.237 4.577 4.340 -0.000 0.000 0.244 181 L C 0.612 177.644 176.870 0.270 0.000 1.235 181 L CA 0.613 55.703 54.840 0.416 0.000 1.062 181 L CB -1.935 40.276 42.059 0.254 0.000 1.340 181 L HN 0.934 nan 8.230 nan 0.000 0.439 182 M N -3.038 116.641 119.600 0.131 0.000 1.837 182 M HA 0.064 4.544 4.480 -0.000 0.000 0.365 182 M C 1.327 177.538 176.300 -0.147 0.000 0.826 182 M CA 0.352 55.599 55.300 -0.087 0.000 1.170 182 M CB -0.002 32.587 32.600 -0.017 0.000 2.310 182 M HN 0.054 nan 8.290 nan 0.000 0.814 183 Q N 1.752 121.548 119.800 -0.007 0.000 2.212 183 Q HA 0.164 4.504 4.340 -0.000 0.000 0.199 183 Q C 0.725 176.709 176.000 -0.027 0.000 0.950 183 Q CA 0.638 56.441 55.803 -0.000 0.000 0.863 183 Q CB -0.623 28.162 28.738 0.078 0.000 0.944 183 Q HN 0.637 nan 8.270 nan 0.000 0.465 184 F N 1.006 120.993 119.950 0.062 0.000 2.390 184 F HA 0.669 5.196 4.527 -0.000 0.000 0.307 184 F C -0.130 175.686 175.800 0.026 0.000 1.227 184 F CA -0.487 57.542 58.000 0.049 0.000 1.179 184 F CB 0.557 39.678 39.000 0.201 0.000 1.280 184 F HN 0.119 nan 8.300 nan 0.000 0.548 185 A N 0.107 122.953 122.820 0.043 0.000 2.549 185 A HA 0.677 4.997 4.320 -0.000 0.000 0.291 185 A C -0.310 177.355 177.584 0.135 0.000 1.034 185 A CA -0.185 51.833 52.037 -0.031 0.000 0.655 185 A CB 0.385 19.293 19.000 -0.152 0.000 1.299 185 A HN 2.618 nan 8.150 nan 0.000 0.427 186 G N -0.739 108.136 108.800 0.125 0.000 2.384 186 G HA2 0.602 4.562 3.960 -0.000 0.000 0.204 186 G HA3 0.602 4.562 3.960 -0.000 0.000 0.204 186 G C -0.130 174.848 174.900 0.129 0.000 1.237 186 G CA 0.334 45.478 45.100 0.074 0.000 1.060 186 G HN 2.935 nan 8.290 nan 0.000 0.514 187 S N -1.548 114.195 115.700 0.072 0.000 2.588 187 S HA 0.765 5.235 4.470 -0.000 0.000 0.269 187 S C -1.049 173.551 174.600 -0.001 0.000 1.157 187 S CA -0.581 57.644 58.200 0.042 0.000 0.824 187 S CB 1.768 64.960 63.200 -0.015 0.000 1.126 187 S HN 1.322 nan 8.310 nan 0.000 0.464 188 I N 1.395 121.918 120.570 -0.077 0.000 2.433 188 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 188 I C -0.721 175.262 176.117 -0.223 0.000 1.001 188 I CA -0.498 60.730 61.300 -0.120 0.000 1.119 188 I CB 2.345 40.285 38.000 -0.101 0.000 1.289 188 I HN 0.694 nan 8.210 nan 0.000 0.438 189 T N 5.164 119.661 114.554 -0.094 0.000 2.879 189 T HA 0.524 4.874 4.350 -0.000 0.000 0.290 189 T C -0.504 174.286 174.700 0.150 0.000 0.993 189 T CA -0.489 61.613 62.100 0.003 0.000 0.975 189 T CB 2.043 71.001 68.868 0.151 0.000 0.981 189 T HN 0.190 nan 8.240 nan 0.000 0.439 190 V N 3.964 124.021 119.914 0.239 0.000 2.555 190 V HA 0.846 4.966 4.120 -0.000 0.000 0.302 190 V C -0.836 175.495 176.094 0.396 0.000 1.038 190 V CA -0.955 61.477 62.300 0.220 0.000 0.887 190 V CB 1.418 33.377 31.823 0.228 0.000 0.991 190 V HN 1.022 nan 8.190 nan 0.000 0.434 191 W N 3.052 124.355 121.300 0.004 0.000 3.042 191 W HA 0.873 5.533 4.660 -0.000 0.000 0.342 191 W C -1.355 175.156 176.519 -0.013 0.000 1.240 191 W CA -1.218 56.127 57.345 -0.000 0.000 1.166 191 W CB 1.464 30.918 29.460 -0.010 0.000 1.469 191 W HN 0.282 nan 8.180 nan 0.000 0.579 192 K N 1.100 121.629 120.400 0.216 0.000 2.259 192 K HA 0.672 4.992 4.320 -0.000 0.000 0.252 192 K C -1.536 175.127 176.600 0.105 0.000 0.936 192 K CA -0.283 56.043 56.287 0.065 0.000 0.810 192 K CB 1.815 34.338 32.500 0.038 0.000 1.143 192 K HN 0.609 nan 8.250 nan 0.000 0.427 193 C N 4.070 123.389 119.300 0.033 0.000 2.364 193 C HA 0.410 4.870 4.460 -0.000 0.000 0.324 193 C C -2.081 172.934 174.990 0.042 0.000 1.234 193 C CA -1.604 57.450 59.018 0.060 0.000 1.417 193 C CB 1.496 29.268 27.740 0.053 0.000 2.101 193 C HN 0.689 nan 8.230 nan 0.000 0.466 194 P HA 0.027 nan 4.420 nan 0.000 0.262 194 P C -0.136 177.184 177.300 0.033 0.000 1.647 194 P CA 0.418 63.539 63.100 0.035 0.000 0.865 194 P CB -0.229 31.486 31.700 0.025 0.000 1.834 195 V N 2.312 122.262 119.914 0.060 0.000 2.446 195 V HA 0.067 4.187 4.120 -0.000 0.000 0.276 195 V C 0.962 177.095 176.094 0.066 0.000 1.030 195 V CA 0.395 62.711 62.300 0.026 0.000 1.033 195 V CB 0.091 31.959 31.823 0.076 0.000 0.993 195 V HN 0.209 nan 8.190 nan 0.000 0.477 196 K N 4.262 124.599 120.400 -0.105 0.000 2.259 196 K HA 0.535 4.855 4.320 -0.000 0.000 0.249 196 K C -0.881 175.486 176.600 -0.388 0.000 0.942 196 K CA -1.110 55.101 56.287 -0.128 0.000 0.816 196 K CB 2.822 35.296 32.500 -0.043 0.000 1.155 196 K HN 0.440 nan 8.250 nan 0.000 0.428 197 L N 1.794 122.758 121.223 -0.433 0.000 2.302 197 L HA 0.195 4.535 4.340 -0.000 0.000 0.285 197 L C 0.317 177.095 176.870 -0.154 0.000 1.090 197 L CA 0.472 55.054 54.840 -0.430 0.000 0.866 197 L CB 0.621 42.442 42.059 -0.396 0.000 1.244 197 L HN 0.615 nan 8.230 nan 0.000 0.435 198 S N 2.453 118.067 115.700 -0.142 0.000 2.397 198 S HA 0.727 5.197 4.470 -0.000 0.000 0.261 198 S C -0.080 174.497 174.600 -0.039 0.000 1.151 198 S CA 0.187 58.345 58.200 -0.069 0.000 1.022 198 S CB 0.939 64.090 63.200 -0.082 0.000 1.187 198 S HN 0.799 nan 8.310 nan 0.000 0.473 199 T N -0.719 113.799 114.554 -0.061 0.000 2.956 199 T HA 0.623 4.973 4.350 -0.000 0.000 0.312 199 T C -1.290 173.362 174.700 -0.080 0.000 1.151 199 T CA -0.628 61.421 62.100 -0.086 0.000 1.024 199 T CB 1.165 69.963 68.868 -0.115 0.000 1.140 199 T HN 0.485 nan 8.240 nan 0.000 0.473 200 V N 3.350 123.212 119.914 -0.087 0.000 2.667 200 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 200 V C -0.945 175.048 176.094 -0.168 0.000 1.048 200 V CA -0.603 61.661 62.300 -0.059 0.000 0.928 200 V CB 1.736 33.583 31.823 0.039 0.000 1.004 200 V HN 1.187 nan 8.190 nan 0.000 0.444 201 Q N 6.012 125.729 119.800 -0.138 0.000 2.303 201 Q HA 0.595 4.935 4.340 -0.000 0.000 0.267 201 Q C -1.795 174.124 176.000 -0.134 0.000 1.011 201 Q CA -0.627 55.031 55.803 -0.241 0.000 0.740 201 Q CB 1.604 30.255 28.738 -0.145 0.000 1.250 201 Q HN 0.767 nan 8.270 nan 0.000 0.458 202 F N 1.473 121.408 119.950 -0.025 0.000 2.629 202 F HA 0.901 5.428 4.527 -0.000 0.000 0.316 202 F C -2.846 172.945 175.800 -0.016 0.000 1.081 202 F CA -2.574 55.414 58.000 -0.019 0.000 0.954 202 F CB 1.559 40.548 39.000 -0.017 0.000 1.337 202 F HN 0.259 nan 8.300 nan 0.000 0.474 203 P HA 0.543 nan 4.420 nan 0.000 0.289 203 P C -1.490 175.961 177.300 0.252 0.000 1.293 203 P CA -0.615 62.596 63.100 0.185 0.000 0.897 203 P CB 2.711 34.471 31.700 0.101 0.000 1.166 204 V N -2.428 117.587 119.914 0.169 0.000 2.962 204 V HA 0.813 4.933 4.120 -0.000 0.000 0.313 204 V C 0.096 176.232 176.094 0.070 0.000 1.099 204 V CA -1.337 61.040 62.300 0.127 0.000 0.971 204 V CB 1.429 33.339 31.823 0.145 0.000 1.028 204 V HN 0.588 nan 8.190 nan 0.000 0.430 205 A N 2.400 125.247 122.820 0.045 0.000 3.091 205 A HA 0.612 4.932 4.320 -0.000 0.000 0.264 205 A C 0.783 178.382 177.584 0.026 0.000 1.673 205 A CA 0.279 52.333 52.037 0.029 0.000 1.362 205 A CB -1.375 17.637 19.000 0.019 0.000 1.137 205 A HN 1.300 nan 8.150 nan 0.000 0.617 206 T N -1.994 112.578 114.554 0.029 0.000 2.849 206 T HA 0.499 4.849 4.350 -0.000 0.000 0.276 206 T C -0.548 174.162 174.700 0.018 0.000 0.971 206 T CA -0.580 61.535 62.100 0.024 0.000 0.949 206 T CB 1.180 70.064 68.868 0.028 0.000 1.093 206 T HN 0.221 nan 8.240 nan 0.000 0.545 207 D N 1.805 122.214 120.400 0.015 0.000 2.440 207 D HA 0.476 5.116 4.640 -0.000 0.000 0.239 207 D C -1.761 174.545 176.300 0.011 0.000 1.084 207 D CA -1.475 52.532 54.000 0.012 0.000 0.843 207 D CB 0.761 41.567 40.800 0.010 0.000 1.097 207 D HN 0.504 nan 8.370 nan 0.000 0.531 208 P HA 0.472 nan 4.420 nan 0.000 0.282 208 P C -0.745 176.563 177.300 0.012 0.000 1.287 208 P CA -0.724 62.382 63.100 0.010 0.000 0.792 208 P CB 0.544 32.249 31.700 0.007 0.000 1.163 209 A N 0.589 123.416 122.820 0.013 0.000 2.511 209 A HA 0.476 4.796 4.320 -0.000 0.000 0.242 209 A C 0.750 178.343 177.584 0.016 0.000 1.069 209 A CA 0.479 52.526 52.037 0.017 0.000 0.763 209 A CB -0.726 18.284 19.000 0.016 0.000 1.001 209 A HN 0.761 nan 8.150 nan 0.000 0.498 210 T N -0.848 113.720 114.554 0.022 0.000 2.864 210 T HA 0.730 5.080 4.350 -0.000 0.000 0.289 210 T C -0.226 174.485 174.700 0.018 0.000 1.082 210 T CA -0.300 61.809 62.100 0.014 0.000 1.009 210 T CB 1.597 70.472 68.868 0.012 0.000 1.234 210 T HN 0.924 nan 8.240 nan 0.000 0.526 211 S N -0.105 115.589 115.700 -0.010 0.000 2.513 211 S HA 0.721 5.191 4.470 -0.000 0.000 0.299 211 S C -0.609 173.926 174.600 -0.109 0.000 1.087 211 S CA -0.565 57.612 58.200 -0.038 0.000 1.012 211 S CB 1.399 64.569 63.200 -0.051 0.000 1.044 211 S HN 0.813 nan 8.310 nan 0.000 0.485 212 S N 2.309 117.868 115.700 -0.236 0.000 2.681 212 S HA 0.804 5.274 4.470 -0.000 0.000 0.299 212 S C -1.250 173.014 174.600 -0.560 0.000 1.113 212 S CA -0.604 57.343 58.200 -0.422 0.000 1.013 212 S CB 1.108 63.945 63.200 -0.605 0.000 1.076 212 S HN 0.672 nan 8.310 nan 0.000 0.534 213 L N 2.974 123.933 121.223 -0.441 0.000 2.596 213 L HA 0.604 4.944 4.340 -0.000 0.000 0.265 213 L C -1.514 175.175 176.870 -0.302 0.000 0.962 213 L CA -0.291 54.334 54.840 -0.358 0.000 0.891 213 L CB 1.187 43.103 42.059 -0.237 0.000 1.248 213 L HN 0.516 nan 8.230 nan 0.000 0.410 214 V N -0.426 119.319 119.914 -0.281 0.000 3.159 214 V HA 0.575 4.695 4.120 -0.000 0.000 0.308 214 V C -0.143 175.849 176.094 -0.170 0.000 1.190 214 V CA -1.118 61.054 62.300 -0.212 0.000 1.037 214 V CB 1.648 33.429 31.823 -0.069 0.000 1.060 214 V HN 0.541 nan 8.190 nan 0.000 0.437 215 H N 1.090 120.135 119.070 -0.041 0.000 2.929 215 H HA 0.417 4.973 4.556 -0.000 0.000 0.358 215 H C 0.215 175.500 175.328 -0.072 0.000 1.111 215 H CA 1.422 57.435 56.048 -0.058 0.000 1.409 215 H CB 1.077 30.812 29.762 -0.045 0.000 1.373 215 H HN 0.934 nan 8.280 nan 0.000 0.610 216 T N 3.483 118.047 114.554 0.016 0.000 3.798 216 T HA 0.238 4.588 4.350 -0.000 0.000 0.339 216 T C -0.590 173.999 174.700 -0.185 0.000 0.967 216 T CA -0.813 61.243 62.100 -0.074 0.000 1.046 216 T CB -0.037 68.801 68.868 -0.049 0.000 1.092 216 T HN 0.377 nan 8.240 nan 0.000 0.465 217 L N 4.575 125.618 121.223 -0.300 0.000 2.490 217 L HA 0.442 4.782 4.340 -0.000 0.000 0.274 217 L C 0.608 177.280 176.870 -0.331 0.000 1.201 217 L CA -0.483 54.081 54.840 -0.460 0.000 0.869 217 L CB 0.566 42.254 42.059 -0.618 0.000 1.123 217 L HN 0.549 nan 8.230 nan 0.000 0.484 218 V N -0.284 119.452 119.914 -0.296 0.000 2.417 218 V HA 0.836 4.956 4.120 -0.000 0.000 0.291 218 V C 0.700 176.689 176.094 -0.175 0.000 1.024 218 V CA 0.008 62.189 62.300 -0.197 0.000 0.861 218 V CB 0.997 32.738 31.823 -0.136 0.000 0.985 218 V HN 1.007 nan 8.190 nan 0.000 0.436 219 G N 3.213 111.925 108.800 -0.146 0.000 2.131 219 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.201 219 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.201 219 G C -0.006 174.836 174.900 -0.095 0.000 1.000 219 G CA 0.098 45.139 45.100 -0.097 0.000 0.680 219 G HN 0.881 nan 8.290 nan 0.000 0.514 220 L N 0.452 121.564 121.223 -0.185 0.000 2.395 220 L HA 0.194 4.534 4.340 -0.000 0.000 0.218 220 L C 2.136 178.997 176.870 -0.016 0.000 1.130 220 L CA 1.156 55.888 54.840 -0.179 0.000 0.826 220 L CB -0.133 41.559 42.059 -0.613 0.000 0.941 220 L HN 0.157 nan 8.230 nan 0.000 0.451 221 D N 0.464 120.836 120.400 -0.046 0.000 2.357 221 D HA -0.153 4.487 4.640 -0.000 0.000 0.216 221 D C 1.984 178.327 176.300 0.073 0.000 0.973 221 D CA 1.405 55.421 54.000 0.026 0.000 0.912 221 D CB 0.143 40.939 40.800 -0.007 0.000 0.900 221 D HN 0.494 nan 8.370 nan 0.000 0.501 222 G N 0.065 108.918 108.800 0.088 0.000 2.683 222 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.213 222 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.213 222 G C 1.733 176.804 174.900 0.286 0.000 1.142 222 G CA -0.068 45.114 45.100 0.137 0.000 0.793 222 G HN 0.202 nan 8.290 nan 0.000 0.534 223 V N 1.112 121.209 119.914 0.306 0.000 2.809 223 V HA 0.038 4.158 4.120 -0.000 0.000 0.256 223 V C 2.298 178.630 176.094 0.396 0.000 1.080 223 V CA 0.662 63.223 62.300 0.435 0.000 1.102 223 V CB -0.305 31.802 31.823 0.474 0.000 0.705 223 V HN 0.334 nan 8.190 nan 0.000 0.475 224 L N 0.586 121.931 121.223 0.203 0.000 2.737 224 L HA 0.347 4.687 4.340 -0.000 0.000 0.246 224 L C 0.585 177.120 176.870 -0.557 0.000 1.153 224 L CA 0.412 55.240 54.840 -0.020 0.000 0.920 224 L CB -0.713 41.414 42.059 0.114 0.000 1.090 224 L HN 0.430 nan 8.230 nan 0.000 0.430 225 A N -0.761 121.615 122.820 -0.741 0.000 2.581 225 A HA 0.407 4.727 4.320 -0.000 0.000 0.294 225 A C -1.101 175.882 177.584 -1.002 0.000 1.035 225 A CA -0.542 50.857 52.037 -1.063 0.000 0.684 225 A CB 1.146 19.881 19.000 -0.442 0.000 1.282 225 A HN -0.195 nan 8.150 nan 0.000 0.417 226 V N 1.965 121.213 119.914 -1.110 0.000 2.408 226 V HA 0.638 4.758 4.120 -0.000 0.000 0.267 226 V C 0.856 176.245 176.094 -1.175 0.000 1.047 226 V CA 0.651 61.769 62.300 -1.970 0.000 0.937 226 V CB 0.525 31.630 31.823 -1.197 0.000 0.999 226 V HN 1.879 nan 8.190 nan 0.000 0.472 227 G N 6.621 114.595 108.800 -1.377 0.000 2.614 227 G HA2 0.308 4.268 3.960 -0.000 0.000 0.239 227 G HA3 0.308 4.268 3.960 -0.000 0.000 0.239 227 G C -1.566 173.162 174.900 -0.287 0.000 1.240 227 G CA -0.429 44.348 45.100 -0.539 0.000 0.842 227 G HN 0.691 nan 8.290 nan 0.000 0.584 228 P HA -0.052 nan 4.420 nan 0.000 0.215 228 P C 0.347 177.627 177.300 -0.033 0.000 1.157 228 P CA 0.913 63.964 63.100 -0.083 0.000 0.868 228 P CB 0.211 31.878 31.700 -0.055 0.000 0.788 229 D N 0.550 120.949 120.400 -0.002 0.000 2.517 229 D HA 0.102 4.742 4.640 -0.000 0.000 0.220 229 D C 0.109 176.464 176.300 0.091 0.000 1.158 229 D CA 0.153 54.177 54.000 0.040 0.000 0.992 229 D CB -1.102 39.723 40.800 0.042 0.000 1.058 229 D HN 0.438 nan 8.370 nan 0.000 0.516 230 N N -0.184 118.572 118.700 0.094 0.000 2.312 230 N HA 0.528 5.268 4.740 -0.000 0.000 0.296 230 N C -1.210 174.438 175.510 0.230 0.000 1.193 230 N CA -0.928 52.224 53.050 0.169 0.000 0.773 230 N CB 1.726 40.253 38.487 0.066 0.000 1.435 230 N HN -0.038 nan 8.380 nan 0.000 0.484 231 F N 0.693 120.697 119.950 0.089 0.000 2.492 231 F HA 0.727 5.254 4.527 -0.000 0.000 0.327 231 F C -0.958 174.879 175.800 0.061 0.000 1.079 231 F CA -0.897 57.133 58.000 0.051 0.000 0.967 231 F CB 2.062 41.080 39.000 0.030 0.000 1.169 231 F HN 0.562 nan 8.300 nan 0.000 0.472 232 S N 4.262 119.569 115.700 -0.656 0.000 2.649 232 S HA 0.591 5.061 4.470 -0.000 0.000 0.274 232 S C -1.661 172.557 174.600 -0.637 0.000 1.176 232 S CA -0.443 57.386 58.200 -0.619 0.000 0.988 232 S CB 0.912 63.986 63.200 -0.210 0.000 1.071 232 S HN 0.735 nan 8.310 nan 0.000 0.478 233 E N 1.008 120.846 120.200 -0.604 0.000 2.401 233 E HA 0.150 4.500 4.350 -0.000 0.000 0.283 233 E C -1.010 175.506 176.600 -0.142 0.000 1.053 233 E CA -0.484 55.737 56.400 -0.298 0.000 0.842 233 E CB 1.872 31.444 29.700 -0.213 0.000 1.222 233 E HN 0.564 nan 8.360 nan 0.000 0.429 234 S N 2.060 117.740 115.700 -0.034 0.000 3.545 234 S HA -0.177 4.293 4.470 -0.000 0.000 0.421 234 S C 1.263 175.869 174.600 0.009 0.000 1.160 234 S CA 0.488 58.717 58.200 0.047 0.000 1.002 234 S CB -0.387 62.848 63.200 0.058 0.000 0.703 234 S HN 0.530 nan 8.310 nan 0.000 0.505 235 F N 6.210 126.122 119.950 -0.062 0.000 2.087 235 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 235 F C 1.676 177.348 175.800 -0.214 0.000 1.100 235 F CA 2.203 60.134 58.000 -0.114 0.000 1.226 235 F CB -0.502 38.468 39.000 -0.049 0.000 0.983 235 F HN 0.712 nan 8.300 nan 0.000 0.479 236 I N 1.028 121.326 120.570 -0.453 0.000 2.399 236 I HA -0.302 3.868 4.170 -0.000 0.000 0.254 236 I C 2.132 177.940 176.117 -0.516 0.000 1.146 236 I CA 1.670 62.488 61.300 -0.803 0.000 1.412 236 I CB -0.655 36.516 38.000 -1.382 0.000 1.076 236 I HN 0.158 nan 8.210 nan 0.000 0.432 237 K N 0.561 120.760 120.400 -0.334 0.000 2.439 237 K HA 0.174 4.494 4.320 -0.000 0.000 0.197 237 K C 1.082 177.564 176.600 -0.197 0.000 1.041 237 K CA 0.559 56.728 56.287 -0.197 0.000 0.970 237 K CB -0.323 32.132 32.500 -0.074 0.000 0.773 237 K HN 0.580 nan 8.250 nan 0.000 0.479 238 G N 0.461 109.084 108.800 -0.296 0.000 2.693 238 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.226 238 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.226 238 G C -0.961 173.905 174.900 -0.056 0.000 1.354 238 G CA -0.419 44.529 45.100 -0.255 0.000 0.873 238 G HN 0.293 nan 8.290 nan 0.000 0.562 239 V N -0.847 119.040 119.914 -0.044 0.000 3.155 239 V HA 0.670 4.790 4.120 -0.000 0.000 0.272 239 V C -1.938 174.196 176.094 0.067 0.000 1.639 239 V CA 0.096 62.450 62.300 0.089 0.000 1.006 239 V CB 1.841 33.824 31.823 0.268 0.000 1.244 239 V HN 2.303 nan 8.190 nan 0.000 0.458 240 F N 4.933 124.799 119.950 -0.140 0.000 2.588 240 F HA 0.873 5.400 4.527 -0.000 0.000 0.318 240 F C -0.664 175.066 175.800 -0.117 0.000 1.155 240 F CA 0.500 58.439 58.000 -0.101 0.000 0.967 240 F CB 1.984 40.929 39.000 -0.092 0.000 1.236 240 F HN 0.731 nan 8.300 nan 0.000 0.455 241 S N 4.477 119.648 115.700 -0.882 0.000 2.651 241 S HA 0.810 5.280 4.470 -0.000 0.000 0.279 241 S C -1.933 172.195 174.600 -0.787 0.000 1.148 241 S CA -0.503 57.278 58.200 -0.698 0.000 0.837 241 S CB 1.849 64.850 63.200 -0.331 0.000 1.138 241 S HN 0.867 nan 8.310 nan 0.000 0.478 242 Q N 0.686 120.219 119.800 -0.445 0.000 2.435 242 Q HA 0.648 4.988 4.340 -0.000 0.000 0.282 242 Q C -1.412 174.511 176.000 -0.128 0.000 1.020 242 Q CA -0.790 54.851 55.803 -0.271 0.000 0.820 242 Q CB 1.487 30.146 28.738 -0.133 0.000 1.436 242 Q HN 0.500 nan 8.270 nan 0.000 0.395 243 S N -0.141 115.509 115.700 -0.083 0.000 2.638 243 S HA 0.970 5.440 4.470 -0.000 0.000 0.302 243 S C -1.409 173.192 174.600 0.002 0.000 1.096 243 S CA 0.224 58.392 58.200 -0.053 0.000 0.953 243 S CB 1.736 64.880 63.200 -0.093 0.000 1.107 243 S HN 0.963 nan 8.310 nan 0.000 0.503 244 A N 0.983 123.810 122.820 0.011 0.000 2.566 244 A HA 0.617 4.937 4.320 -0.000 0.000 0.292 244 A C -0.362 177.260 177.584 0.062 0.000 1.112 244 A CA -0.614 51.468 52.037 0.075 0.000 0.707 244 A CB 0.551 19.550 19.000 -0.001 0.000 1.302 244 A HN 1.032 nan 8.150 nan 0.000 0.409 245 C N 1.544 120.930 119.300 0.144 0.000 2.067 245 C HA -0.034 4.426 4.460 -0.000 0.000 0.408 245 C C 1.666 176.655 174.990 -0.002 0.000 1.539 245 C CA 1.101 60.103 59.018 -0.026 0.000 1.434 245 C CB -1.946 25.695 27.740 -0.165 0.000 2.621 245 C HN 0.860 nan 8.230 nan 0.000 0.610 246 N N 1.972 120.646 118.700 -0.043 0.000 2.449 246 N HA 0.077 4.817 4.740 -0.000 0.000 0.191 246 N C -0.032 175.472 175.510 -0.011 0.000 1.161 246 N CA -0.160 52.882 53.050 -0.014 0.000 0.863 246 N CB 0.417 38.897 38.487 -0.013 0.000 0.980 246 N HN 0.691 nan 8.380 nan 0.000 0.458 247 E N 0.430 120.612 120.200 -0.031 0.000 2.359 247 E HA 0.314 4.664 4.350 -0.000 0.000 0.266 247 E C -1.915 174.702 176.600 0.029 0.000 0.920 247 E CA -2.449 53.941 56.400 -0.017 0.000 0.788 247 E CB 2.085 31.748 29.700 -0.061 0.000 1.279 247 E HN -0.142 nan 8.360 nan 0.000 0.438 248 P HA 0.074 nan 4.420 nan 0.000 0.230 248 P C -0.605 176.781 177.300 0.144 0.000 1.168 248 P CA 0.586 63.748 63.100 0.103 0.000 0.793 248 P CB 0.597 32.340 31.700 0.072 0.000 0.851 249 D N -0.057 120.396 120.400 0.089 0.000 2.229 249 D HA 0.211 4.851 4.640 -0.000 0.000 0.249 249 D C -0.432 175.925 176.300 0.095 0.000 1.027 249 D CA -0.374 53.692 54.000 0.110 0.000 0.923 249 D CB 1.065 41.882 40.800 0.028 0.000 1.174 249 D HN -0.069 nan 8.370 nan 0.000 0.443 250 F N 1.263 121.136 119.950 -0.128 0.000 2.753 250 F HA 0.112 4.639 4.527 -0.000 0.000 0.314 250 F C 1.180 176.781 175.800 -0.333 0.000 1.215 250 F CA -0.354 57.526 58.000 -0.201 0.000 1.243 250 F CB 0.007 38.879 39.000 -0.214 0.000 1.400 250 F HN 0.012 nan 8.300 nan 0.000 0.548 251 E N 0.330 120.433 120.200 -0.162 0.000 2.418 251 E HA 0.023 4.373 4.350 -0.000 0.000 0.261 251 E C -0.574 175.845 176.600 -0.301 0.000 1.070 251 E CA 0.231 56.520 56.400 -0.185 0.000 0.931 251 E CB 0.812 30.457 29.700 -0.090 0.000 0.954 251 E HN 0.061 nan 8.360 nan 0.000 0.439 252 F N 1.693 121.534 119.950 -0.183 0.000 2.385 252 F HA 0.194 4.721 4.527 -0.000 0.000 0.336 252 F C 0.423 176.089 175.800 -0.223 0.000 1.100 252 F CA -0.281 57.576 58.000 -0.239 0.000 1.116 252 F CB 0.934 39.792 39.000 -0.238 0.000 1.166 252 F HN 0.279 nan 8.300 nan 0.000 0.511 253 N N 1.598 120.225 118.700 -0.121 0.000 2.370 253 N HA 0.276 5.016 4.740 -0.000 0.000 0.303 253 N C -1.436 174.147 175.510 0.122 0.000 1.103 253 N CA -0.927 52.070 53.050 -0.089 0.000 0.848 253 N CB 1.064 39.423 38.487 -0.214 0.000 1.235 253 N HN 0.373 nan 8.380 nan 0.000 0.496 254 D N 0.620 121.140 120.400 0.200 0.000 2.368 254 D HA 0.077 4.717 4.640 -0.000 0.000 0.240 254 D C 0.269 176.795 176.300 0.376 0.000 1.169 254 D CA 0.148 54.294 54.000 0.244 0.000 0.906 254 D CB 1.055 41.955 40.800 0.167 0.000 1.187 254 D HN 0.240 nan 8.370 nan 0.000 0.435 255 I N 1.246 121.996 120.570 0.298 0.000 2.472 255 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 255 I C 0.290 176.507 176.117 0.167 0.000 1.016 255 I CA -0.365 61.080 61.300 0.243 0.000 1.348 255 I CB 0.840 38.961 38.000 0.201 0.000 1.417 255 I HN 0.140 nan 8.210 nan 0.000 0.521 256 L N 5.990 127.283 121.223 0.116 0.000 2.282 256 L HA 0.302 4.642 4.340 -0.000 0.000 0.288 256 L C 0.170 177.079 176.870 0.066 0.000 1.033 256 L CA -0.751 54.143 54.840 0.089 0.000 0.807 256 L CB 1.115 43.204 42.059 0.050 0.000 1.209 256 L HN 0.433 nan 8.230 nan 0.000 0.423 257 E N 2.270 122.520 120.200 0.084 0.000 2.259 257 E HA 0.281 4.631 4.350 -0.000 0.000 0.281 257 E C 0.886 177.535 176.600 0.082 0.000 1.027 257 E CA 0.300 56.746 56.400 0.077 0.000 0.838 257 E CB 1.632 31.377 29.700 0.075 0.000 1.066 257 E HN 0.813 nan 8.360 nan 0.000 0.401 258 G N 3.326 112.171 108.800 0.074 0.000 2.148 258 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 258 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 258 G C 0.315 175.264 174.900 0.081 0.000 0.981 258 G CA -0.244 44.903 45.100 0.079 0.000 0.670 258 G HN 0.431 nan 8.290 nan 0.000 0.528 259 I N 0.581 121.190 120.570 0.065 0.000 2.396 259 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 259 I C 0.938 177.111 176.117 0.094 0.000 1.056 259 I CA 0.276 61.611 61.300 0.059 0.000 1.365 259 I CB 1.312 39.310 38.000 -0.003 0.000 1.407 259 I HN 0.099 nan 8.210 nan 0.000 0.509 260 Q N 3.478 123.339 119.800 0.102 0.000 2.313 260 Q HA 0.145 4.485 4.340 -0.000 0.000 0.263 260 Q C 0.075 176.157 176.000 0.135 0.000 0.820 260 Q CA 0.575 56.447 55.803 0.114 0.000 0.974 260 Q CB 1.473 30.266 28.738 0.091 0.000 1.156 260 Q HN 0.851 nan 8.270 nan 0.000 0.517 261 T N -1.327 113.298 114.554 0.120 0.000 3.041 261 T HA 0.574 4.924 4.350 -0.000 0.000 0.321 261 T C -1.080 173.676 174.700 0.094 0.000 1.184 261 T CA -0.734 61.442 62.100 0.126 0.000 1.050 261 T CB 1.462 70.398 68.868 0.113 0.000 1.159 261 T HN -0.151 nan 8.240 nan 0.000 0.469 262 L N 3.896 125.164 121.223 0.076 0.000 2.343 262 L HA 0.593 4.933 4.340 -0.000 0.000 0.278 262 L C -2.273 174.617 176.870 0.033 0.000 0.996 262 L CA -2.442 52.414 54.840 0.026 0.000 0.831 262 L CB 1.491 43.515 42.059 -0.059 0.000 1.232 262 L HN 0.541 nan 8.230 nan 0.000 0.413 263 P HA 0.227 nan 4.420 nan 0.000 0.272 263 P C -2.650 174.694 177.300 0.074 0.000 1.230 263 P CA -1.260 61.871 63.100 0.052 0.000 0.788 263 P CB 0.105 31.835 31.700 0.049 0.000 0.949 264 P HA 0.030 nan 4.420 nan 0.000 0.271 264 P C -0.344 177.005 177.300 0.082 0.000 1.244 264 P CA -0.045 63.111 63.100 0.093 0.000 0.793 264 P CB 0.316 32.081 31.700 0.108 0.000 0.984 265 A N 1.049 123.914 122.820 0.076 0.000 2.440 265 A HA 0.175 4.495 4.320 -0.000 0.000 0.251 265 A C 0.782 178.404 177.584 0.064 0.000 1.089 265 A CA 0.144 52.219 52.037 0.063 0.000 0.779 265 A CB -1.298 17.736 19.000 0.058 0.000 1.022 265 A HN 0.777 nan 8.150 nan 0.000 0.492 266 N N -1.010 117.721 118.700 0.052 0.000 2.979 266 N HA -0.142 4.598 4.740 -0.000 0.000 0.234 266 N C -0.708 174.834 175.510 0.053 0.000 0.938 266 N CA 0.571 53.650 53.050 0.048 0.000 0.961 266 N CB -1.071 37.449 38.487 0.056 0.000 1.089 266 N HN 0.422 nan 8.380 nan 0.000 0.576 267 V N 1.527 121.475 119.914 0.057 0.000 2.604 267 V HA 0.428 4.548 4.120 -0.000 0.000 0.305 267 V C 0.280 176.373 176.094 -0.001 0.000 1.043 267 V CA -0.647 61.681 62.300 0.047 0.000 0.888 267 V CB 1.894 33.803 31.823 0.142 0.000 0.995 267 V HN 0.253 nan 8.190 nan 0.000 0.429 268 S N 3.973 119.628 115.700 -0.075 0.000 2.545 268 S HA 0.345 4.815 4.470 -0.000 0.000 0.275 268 S C 0.891 175.463 174.600 -0.046 0.000 1.299 268 S CA -0.551 57.611 58.200 -0.064 0.000 1.048 268 S CB 1.372 64.510 63.200 -0.103 0.000 0.938 268 S HN 0.650 nan 8.310 nan 0.000 0.496 269 L N 3.436 124.651 121.223 -0.013 0.000 2.137 269 L HA -0.020 4.320 4.340 -0.000 0.000 0.213 269 L C 2.258 179.116 176.870 -0.020 0.000 1.085 269 L CA 2.366 57.206 54.840 -0.001 0.000 0.760 269 L CB -1.157 40.916 42.059 0.022 0.000 0.893 269 L HN 0.981 nan 8.230 nan 0.000 0.434 270 G N -2.502 106.274 108.800 -0.039 0.000 2.509 270 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 270 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 270 G C 1.521 176.379 174.900 -0.071 0.000 1.124 270 G CA 0.777 45.848 45.100 -0.048 0.000 0.776 270 G HN 0.485 nan 8.290 nan 0.000 0.547 271 S N 0.250 115.883 115.700 -0.112 0.000 2.406 271 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 271 S C 2.622 177.253 174.600 0.052 0.000 1.030 271 S CA 1.488 59.599 58.200 -0.147 0.000 0.958 271 S CB -0.229 62.672 63.200 -0.499 0.000 0.811 271 S HN 0.638 nan 8.310 nan 0.000 0.489 272 T N -0.511 114.073 114.554 0.049 0.000 3.085 272 T HA 0.218 4.568 4.350 -0.000 0.000 0.263 272 T C 1.536 176.240 174.700 0.005 0.000 1.127 272 T CA 0.920 63.055 62.100 0.058 0.000 1.103 272 T CB -0.541 68.343 68.868 0.027 0.000 0.921 272 T HN 0.544 nan 8.240 nan 0.000 0.510 273 G N 1.240 110.035 108.800 -0.008 0.000 2.225 273 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.267 273 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.267 273 G C -0.230 174.633 174.900 -0.062 0.000 1.024 273 G CA 0.316 45.401 45.100 -0.026 0.000 0.784 273 G HN 0.702 nan 8.290 nan 0.000 0.507 274 Q N -0.624 119.129 119.800 -0.079 0.000 2.205 274 Q HA 0.480 4.820 4.340 -0.000 0.000 0.249 274 Q C -1.537 174.396 176.000 -0.112 0.000 0.948 274 Q CA -1.566 54.145 55.803 -0.154 0.000 0.895 274 Q CB 2.047 30.679 28.738 -0.176 0.000 1.249 274 Q HN 0.249 nan 8.270 nan 0.000 0.458 275 P HA 0.134 nan 4.420 nan 0.000 0.275 275 P C -0.814 176.623 177.300 0.228 0.000 1.310 275 P CA 0.384 63.500 63.100 0.027 0.000 0.904 275 P CB 0.457 32.200 31.700 0.072 0.000 1.381 276 F N -2.548 117.440 119.950 0.064 0.000 3.250 276 F HA 0.658 5.185 4.527 -0.000 0.000 0.326 276 F C -1.181 174.678 175.800 0.098 0.000 1.154 276 F CA -0.992 57.066 58.000 0.097 0.000 0.870 276 F CB 0.125 39.225 39.000 0.168 0.000 1.476 276 F HN -0.308 nan 8.300 nan 0.000 0.491 277 T N -0.027 114.854 114.554 0.546 0.000 2.926 277 T HA 0.779 5.129 4.350 -0.000 0.000 0.289 277 T C -0.828 174.130 174.700 0.431 0.000 1.054 277 T CA -0.896 61.406 62.100 0.337 0.000 1.015 277 T CB 1.969 70.969 68.868 0.220 0.000 1.167 277 T HN 0.674 nan 8.240 nan 0.000 0.526 278 M N 2.121 121.887 119.600 0.276 0.000 2.204 278 M HA 0.396 4.876 4.480 -0.000 0.000 0.293 278 M C -1.687 174.814 176.300 0.335 0.000 0.994 278 M CA -0.470 55.025 55.300 0.324 0.000 0.925 278 M CB 1.993 34.604 32.600 0.019 0.000 1.577 278 M HN 0.763 nan 8.290 nan 0.000 0.439 279 D N 1.504 122.162 120.400 0.429 0.000 2.469 279 D HA 0.328 4.968 4.640 -0.000 0.000 0.251 279 D C 0.794 177.253 176.300 0.264 0.000 1.173 279 D CA -0.120 54.048 54.000 0.280 0.000 0.882 279 D CB 1.354 42.261 40.800 0.179 0.000 1.129 279 D HN 0.596 nan 8.370 nan 0.000 0.549 280 S N 1.840 117.682 115.700 0.237 0.000 2.481 280 S HA 0.251 4.721 4.470 -0.000 0.000 0.231 280 S C 1.540 176.119 174.600 -0.036 0.000 0.996 280 S CA 0.445 58.681 58.200 0.060 0.000 0.942 280 S CB -0.334 62.927 63.200 0.102 0.000 0.768 280 S HN 0.803 nan 8.310 nan 0.000 0.520 281 G N 2.224 111.038 108.800 0.024 0.000 2.536 281 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.280 281 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.280 281 G C 0.306 175.198 174.900 -0.013 0.000 1.152 281 G CA 0.147 45.246 45.100 -0.002 0.000 0.970 281 G HN 1.608 nan 8.290 nan 0.000 0.549 282 A N 0.863 123.660 122.820 -0.038 0.000 2.540 282 A HA 0.350 4.670 4.320 -0.000 0.000 0.268 282 A C 1.446 179.022 177.584 -0.013 0.000 1.061 282 A CA 1.911 53.931 52.037 -0.028 0.000 0.821 282 A CB -0.381 18.592 19.000 -0.046 0.000 0.970 282 A HN 1.209 nan 8.150 nan 0.000 0.524 283 E N 2.734 122.945 120.200 0.018 0.000 2.169 283 E HA -0.260 4.090 4.350 -0.000 0.000 0.202 283 E C 1.405 178.043 176.600 0.064 0.000 1.016 283 E CA 1.736 58.163 56.400 0.046 0.000 0.817 283 E CB -0.055 29.675 29.700 0.049 0.000 0.736 283 E HN 0.824 nan 8.360 nan 0.000 0.462 284 A N -0.129 122.719 122.820 0.046 0.000 2.507 284 A HA 0.124 4.444 4.320 -0.000 0.000 0.270 284 A C 1.196 178.813 177.584 0.055 0.000 1.318 284 A CA 0.484 52.563 52.037 0.069 0.000 0.924 284 A CB 0.100 19.133 19.000 0.055 0.000 1.061 284 A HN 0.356 nan 8.150 nan 0.000 0.516 285 T N -5.576 108.970 114.554 -0.012 0.000 3.130 285 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 285 T C 0.223 174.700 174.700 -0.371 0.000 0.936 285 T CA 0.549 62.592 62.100 -0.094 0.000 0.897 285 T CB 0.082 68.893 68.868 -0.095 0.000 1.178 285 T HN 0.416 nan 8.240 nan 0.000 0.543 286 S N -1.458 113.994 115.700 -0.413 0.000 2.663 286 S HA 0.681 5.151 4.470 -0.000 0.000 0.264 286 S C -1.458 172.975 174.600 -0.278 0.000 1.112 286 S CA 0.086 57.757 58.200 -0.882 0.000 0.823 286 S CB 1.066 63.843 63.200 -0.707 0.000 1.111 286 S HN 1.393 nan 8.310 nan 0.000 0.476 287 G N 0.112 108.825 108.800 -0.146 0.000 2.340 287 G HA2 0.391 4.351 3.960 -0.000 0.000 0.298 287 G HA3 0.391 4.351 3.960 -0.000 0.000 0.298 287 G C -1.783 173.263 174.900 0.243 0.000 1.498 287 G CA -0.223 44.971 45.100 0.156 0.000 0.847 287 G HN 1.044 nan 8.290 nan 0.000 0.594 288 V N 2.268 122.321 119.914 0.232 0.000 2.352 288 V HA 0.192 4.312 4.120 -0.000 0.000 0.253 288 V C 1.736 177.877 176.094 0.079 0.000 1.083 288 V CA 0.479 62.915 62.300 0.225 0.000 0.993 288 V CB 0.699 32.651 31.823 0.214 0.000 1.111 288 V HN 1.217 nan 8.190 nan 0.000 0.490 289 V N 2.119 122.005 119.914 -0.048 0.000 3.461 289 V HA 0.582 4.702 4.120 -0.000 0.000 0.267 289 V C 0.870 176.887 176.094 -0.129 0.000 1.186 289 V CA 0.900 63.070 62.300 -0.217 0.000 1.154 289 V CB -0.632 30.759 31.823 -0.720 0.000 0.802 289 V HN 0.900 nan 8.190 nan 0.000 0.474 290 G N -1.965 106.825 108.800 -0.017 0.000 2.358 290 G HA2 0.309 4.269 3.960 -0.000 0.000 0.301 290 G HA3 0.309 4.269 3.960 -0.000 0.000 0.301 290 G C -2.286 172.799 174.900 0.308 0.000 1.539 290 G CA -0.371 44.824 45.100 0.159 0.000 0.893 290 G HN 0.290 nan 8.290 nan 0.000 0.636 291 W N 2.457 123.908 121.300 0.252 0.000 2.393 291 W HA 0.603 5.263 4.660 -0.000 0.000 0.315 291 W C 0.347 177.052 176.519 0.311 0.000 1.009 291 W CA -0.290 57.177 57.345 0.203 0.000 1.313 291 W CB 1.375 30.862 29.460 0.044 0.000 1.269 291 W HN 0.946 nan 8.180 nan 0.000 0.420 292 G N 3.447 112.407 108.800 0.268 0.000 2.588 292 G HA2 0.053 4.013 3.960 -0.000 0.000 0.278 292 G HA3 0.053 4.013 3.960 -0.000 0.000 0.278 292 G C -0.275 174.619 174.900 -0.010 0.000 1.307 292 G CA -0.619 44.631 45.100 0.249 0.000 1.016 292 G HN 0.506 nan 8.290 nan 0.000 0.503 293 N N 0.276 118.941 118.700 -0.057 0.000 2.801 293 N HA 0.418 5.158 4.740 -0.000 0.000 0.235 293 N C -0.886 174.532 175.510 -0.154 0.000 1.069 293 N CA -0.037 52.961 53.050 -0.085 0.000 0.946 293 N CB 1.241 39.669 38.487 -0.098 0.000 1.212 293 N HN 0.218 nan 8.380 nan 0.000 0.509 294 M N 0.648 120.142 119.600 -0.176 0.000 2.465 294 M HA 0.227 4.707 4.480 -0.000 0.000 0.284 294 M C -1.488 174.743 176.300 -0.115 0.000 1.212 294 M CA -0.577 54.614 55.300 -0.182 0.000 0.910 294 M CB 1.914 34.316 32.600 -0.330 0.000 1.725 294 M HN 0.050 nan 8.290 nan 0.000 0.477 295 D N 1.555 121.913 120.400 -0.071 0.000 2.414 295 D HA 0.245 4.885 4.640 -0.000 0.000 0.242 295 D C -0.453 175.805 176.300 -0.070 0.000 1.129 295 D CA 0.516 54.496 54.000 -0.034 0.000 0.885 295 D CB 0.885 41.675 40.800 -0.018 0.000 1.198 295 D HN 0.538 nan 8.370 nan 0.000 0.437 296 T N 2.552 117.083 114.554 -0.038 0.000 2.794 296 T HA 0.318 4.668 4.350 -0.000 0.000 0.296 296 T C 0.810 175.448 174.700 -0.104 0.000 0.949 296 T CA -0.474 61.582 62.100 -0.074 0.000 1.101 296 T CB 0.326 69.191 68.868 -0.005 0.000 0.905 296 T HN 0.141 nan 8.240 nan 0.000 0.516 297 I N 3.041 123.531 120.570 -0.133 0.000 2.529 297 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 297 I C 0.009 175.984 176.117 -0.236 0.000 1.082 297 I CA -0.593 60.607 61.300 -0.166 0.000 1.406 297 I CB 0.879 38.782 38.000 -0.160 0.000 1.405 297 I HN 0.234 nan 8.210 nan 0.000 0.548 298 V N 7.748 127.425 119.914 -0.394 0.000 2.448 298 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 298 V C -0.087 175.625 176.094 -0.638 0.000 1.025 298 V CA -0.416 61.500 62.300 -0.640 0.000 0.859 298 V CB 1.882 32.956 31.823 -1.248 0.000 0.988 298 V HN 0.448 nan 8.190 nan 0.000 0.431 299 I N 5.875 126.161 120.570 -0.473 0.000 2.447 299 I HA 0.586 4.756 4.170 -0.000 0.000 0.287 299 I C -0.221 175.658 176.117 -0.396 0.000 1.023 299 I CA -0.737 60.361 61.300 -0.338 0.000 1.083 299 I CB 1.886 39.789 38.000 -0.162 0.000 1.245 299 I HN 0.660 nan 8.210 nan 0.000 0.434 300 R N 6.087 126.354 120.500 -0.389 0.000 2.320 300 R HA 0.632 4.972 4.340 -0.000 0.000 0.319 300 R C -1.762 174.422 176.300 -0.193 0.000 0.969 300 R CA -0.565 55.278 56.100 -0.428 0.000 0.857 300 R CB 1.411 31.304 30.300 -0.677 0.000 1.160 300 R HN 0.399 nan 8.270 nan 0.000 0.491 301 V N 3.224 123.014 119.914 -0.207 0.000 2.408 301 V HA 0.207 4.327 4.120 -0.000 0.000 0.267 301 V C 0.301 176.267 176.094 -0.214 0.000 1.047 301 V CA -0.475 61.638 62.300 -0.311 0.000 0.937 301 V CB 1.025 32.333 31.823 -0.859 0.000 0.999 301 V HN 0.839 nan 8.190 nan 0.000 0.472 302 S N 4.739 120.355 115.700 -0.140 0.000 2.422 302 S HA 0.701 5.171 4.470 -0.000 0.000 0.298 302 S C 0.044 174.569 174.600 -0.125 0.000 1.118 302 S CA -0.274 57.879 58.200 -0.078 0.000 1.083 302 S CB 0.667 63.850 63.200 -0.028 0.000 0.971 302 S HN 1.089 nan 8.310 nan 0.000 0.478 303 A N 6.906 129.662 122.820 -0.106 0.000 2.271 303 A HA 0.772 5.092 4.320 -0.000 0.000 0.317 303 A C -2.761 174.786 177.584 -0.062 0.000 1.245 303 A CA -1.694 50.275 52.037 -0.113 0.000 0.857 303 A CB 0.582 19.533 19.000 -0.082 0.000 1.175 303 A HN 0.650 nan 8.150 nan 0.000 0.512 304 P HA 0.352 nan 4.420 nan 0.000 0.284 304 P C -0.314 176.961 177.300 -0.042 0.000 1.292 304 P CA -0.619 62.454 63.100 -0.045 0.000 0.800 304 P CB 0.521 32.194 31.700 -0.044 0.000 1.188 305 E N 0.564 120.742 120.200 -0.036 0.000 2.452 305 E HA 0.302 4.652 4.350 -0.000 0.000 0.261 305 E C 0.279 176.857 176.600 -0.036 0.000 0.987 305 E CA 1.166 57.547 56.400 -0.032 0.000 0.926 305 E CB -0.762 28.920 29.700 -0.029 0.000 0.934 305 E HN 0.671 nan 8.360 nan 0.000 0.452 306 G N 2.614 111.395 108.800 -0.031 0.000 2.392 306 G HA2 0.146 4.106 3.960 -0.000 0.000 0.256 306 G HA3 0.146 4.106 3.960 -0.000 0.000 0.256 306 G C -0.240 174.634 174.900 -0.043 0.000 0.920 306 G CA 0.290 45.371 45.100 -0.032 0.000 1.316 306 G HN 0.865 nan 8.290 nan 0.000 0.416 307 A N 0.525 123.323 122.820 -0.037 0.000 2.608 307 A HA 0.878 5.198 4.320 -0.000 0.000 0.292 307 A C -0.532 177.039 177.584 -0.022 0.000 1.066 307 A CA -0.034 51.975 52.037 -0.045 0.000 0.676 307 A CB 1.690 20.650 19.000 -0.067 0.000 1.277 307 A HN 1.799 nan 8.150 nan 0.000 0.413 308 V N 2.248 122.162 119.914 0.000 0.000 2.320 308 V HA 0.371 4.491 4.120 -0.000 0.000 0.268 308 V C -0.794 175.338 176.094 0.063 0.000 1.021 308 V CA -0.942 61.381 62.300 0.039 0.000 0.813 308 V CB 0.653 32.516 31.823 0.065 0.000 1.054 308 V HN 0.653 nan 8.190 nan 0.000 0.444 309 N N 2.752 121.424 118.700 -0.047 0.000 2.457 309 N HA 0.546 5.286 4.740 -0.000 0.000 0.250 309 N C -0.328 175.276 175.510 0.157 0.000 0.982 309 N CA -0.061 52.836 53.050 -0.256 0.000 0.941 309 N CB 1.942 39.807 38.487 -1.036 0.000 1.120 309 N HN 0.636 nan 8.380 nan 0.000 0.505 310 S N 0.491 116.411 115.700 0.367 0.000 2.542 310 S HA 0.973 5.443 4.470 -0.000 0.000 0.293 310 S C -0.420 174.458 174.600 0.463 0.000 1.089 310 S CA -0.789 57.600 58.200 0.314 0.000 0.961 310 S CB 2.291 65.603 63.200 0.187 0.000 1.062 310 S HN 0.713 nan 8.310 nan 0.000 0.483 311 A N 1.425 124.430 122.820 0.308 0.000 2.483 311 A HA 0.738 5.058 4.320 -0.000 0.000 0.294 311 A C -1.971 175.698 177.584 0.141 0.000 1.077 311 A CA -0.758 51.448 52.037 0.282 0.000 0.633 311 A CB 0.495 19.768 19.000 0.456 0.000 1.318 311 A HN 0.697 nan 8.150 nan 0.000 0.455 312 I N 0.547 121.194 120.570 0.128 0.000 2.493 312 I HA 0.508 4.678 4.170 -0.000 0.000 0.298 312 I C -0.775 175.378 176.117 0.060 0.000 0.998 312 I CA -0.579 60.748 61.300 0.044 0.000 1.137 312 I CB 1.819 39.802 38.000 -0.028 0.000 1.310 312 I HN 0.596 nan 8.210 nan 0.000 0.445 313 L N 6.839 128.064 121.223 0.002 0.000 2.353 313 L HA 0.459 4.799 4.340 -0.000 0.000 0.270 313 L C -0.549 176.305 176.870 -0.028 0.000 1.003 313 L CA -0.472 54.362 54.840 -0.009 0.000 0.862 313 L CB 0.701 42.683 42.059 -0.129 0.000 1.221 313 L HN 0.582 nan 8.230 nan 0.000 0.430 314 K N 3.723 124.115 120.400 -0.013 0.000 2.144 314 K HA 0.796 5.116 4.320 -0.000 0.000 0.270 314 K C -0.886 175.736 176.600 0.037 0.000 1.005 314 K CA -0.287 56.040 56.287 0.067 0.000 0.932 314 K CB 1.532 34.097 32.500 0.108 0.000 1.021 314 K HN 0.696 nan 8.250 nan 0.000 0.462 315 A N 3.782 126.665 122.820 0.106 0.000 2.491 315 A HA 0.527 4.847 4.320 -0.000 0.000 0.293 315 A C -1.982 175.776 177.584 0.289 0.000 1.047 315 A CA -0.837 51.165 52.037 -0.059 0.000 0.735 315 A CB 0.316 19.271 19.000 -0.074 0.000 1.281 315 A HN 0.830 nan 8.150 nan 0.000 0.398 316 W N 1.242 122.770 121.300 0.379 0.000 3.039 316 W HA 0.872 5.532 4.660 -0.000 0.000 0.354 316 W C -0.312 176.378 176.519 0.284 0.000 1.206 316 W CA -0.536 57.046 57.345 0.396 0.000 1.134 316 W CB 0.734 30.337 29.460 0.240 0.000 1.493 316 W HN 1.469 nan 8.180 nan 0.000 0.591 317 S N -0.304 115.679 115.700 0.472 0.000 2.586 317 S HA 0.509 4.979 4.470 -0.000 0.000 0.277 317 S C -1.938 172.768 174.600 0.177 0.000 1.131 317 S CA -0.952 57.437 58.200 0.314 0.000 0.848 317 S CB 0.858 64.215 63.200 0.262 0.000 1.091 317 S HN 0.931 nan 8.310 nan 0.000 0.453 318 c N 2.419 121.106 118.600 0.144 0.000 2.303 318 c HA 0.775 5.345 4.570 -0.000 0.000 0.326 318 c C -0.216 173.860 174.090 -0.022 0.000 1.285 318 c CA -0.342 56.018 56.329 0.051 0.000 1.675 318 c CB -0.934 41.600 42.510 0.041 0.000 2.289 318 c HN 0.756 nan 8.230 nan 0.000 0.512 319 I N 2.758 123.265 120.570 -0.105 0.000 2.647 319 I HA 0.354 4.524 4.170 -0.000 0.000 0.295 319 I C -0.305 175.685 176.117 -0.211 0.000 1.078 319 I CA -0.349 60.788 61.300 -0.272 0.000 1.048 319 I CB 2.008 39.660 38.000 -0.580 0.000 1.239 319 I HN 0.576 nan 8.210 nan 0.000 0.421 320 E N 4.779 124.885 120.200 -0.155 0.000 2.133 320 E HA 0.410 4.760 4.350 -0.000 0.000 0.274 320 E C -1.793 174.827 176.600 0.034 0.000 0.930 320 E CA -0.517 55.908 56.400 0.041 0.000 0.770 320 E CB 1.312 31.139 29.700 0.211 0.000 1.104 320 E HN 0.321 nan 8.360 nan 0.000 0.403 321 Y N 1.947 122.354 120.300 0.178 0.000 2.393 321 Y HA 0.357 4.907 4.550 -0.000 0.000 0.341 321 Y C 0.298 176.229 175.900 0.053 0.000 0.988 321 Y CA -1.142 57.048 58.100 0.150 0.000 1.078 321 Y CB 1.266 39.763 38.460 0.063 0.000 1.203 321 Y HN 0.215 nan 8.280 nan 0.000 0.453 322 R N 4.560 125.131 120.500 0.117 0.000 2.248 322 R HA 0.243 4.583 4.340 -0.000 0.000 0.328 322 R C -2.794 173.554 176.300 0.080 0.000 1.067 322 R CA -1.640 54.455 56.100 -0.009 0.000 0.924 322 R CB 0.424 30.591 30.300 -0.221 0.000 1.013 322 R HN 0.396 nan 8.270 nan 0.000 0.454 323 P HA 0.173 nan 4.420 nan 0.000 0.286 323 P C -1.057 176.366 177.300 0.204 0.000 1.261 323 P CA -0.723 62.456 63.100 0.131 0.000 0.821 323 P CB 0.970 32.744 31.700 0.124 0.000 1.013 324 N N 3.593 122.360 118.700 0.111 0.000 2.455 324 N HA 0.218 4.957 4.740 -0.000 0.000 0.280 324 N C -1.709 173.754 175.510 -0.079 0.000 1.055 324 N CA -1.582 51.482 53.050 0.023 0.000 0.961 324 N CB -0.073 38.400 38.487 -0.022 0.000 1.121 324 N HN 0.267 nan 8.380 nan 0.000 0.476 325 P HA -0.273 nan 4.420 nan 0.000 0.220 325 P C 0.570 177.636 177.300 -0.390 0.000 1.155 325 P CA 1.547 64.235 63.100 -0.687 0.000 0.880 325 P CB 0.071 31.489 31.700 -0.470 0.000 0.790 326 N N -0.477 118.097 118.700 -0.209 0.000 2.309 326 N HA -0.030 4.710 4.740 -0.000 0.000 0.182 326 N C 0.741 176.190 175.510 -0.102 0.000 1.018 326 N CA 0.696 53.664 53.050 -0.137 0.000 0.876 326 N CB -1.147 37.282 38.487 -0.096 0.000 0.972 326 N HN 0.084 nan 8.380 nan 0.000 0.434 327 A N -0.100 122.671 122.820 -0.082 0.000 2.521 327 A HA 0.105 4.425 4.320 -0.000 0.000 0.237 327 A C 1.156 178.712 177.584 -0.045 0.000 1.087 327 A CA 0.142 52.147 52.037 -0.053 0.000 0.777 327 A CB -0.022 18.961 19.000 -0.029 0.000 1.035 327 A HN 0.322 nan 8.150 nan 0.000 0.510 328 M N 0.426 119.994 119.600 -0.053 0.000 2.510 328 M HA 0.094 4.574 4.480 -0.000 0.000 0.256 328 M C 1.318 177.559 176.300 -0.099 0.000 1.132 328 M CA 0.826 56.087 55.300 -0.066 0.000 1.105 328 M CB -0.299 32.273 32.600 -0.047 0.000 1.375 328 M HN 0.686 nan 8.290 nan 0.000 0.477 329 L N -2.714 118.485 121.223 -0.041 0.000 2.567 329 L HA 0.070 4.410 4.340 -0.000 0.000 0.225 329 L C 1.855 178.675 176.870 -0.082 0.000 1.119 329 L CA 0.831 55.671 54.840 -0.001 0.000 0.871 329 L CB -2.644 39.490 42.059 0.125 0.000 1.036 329 L HN 0.207 nan 8.230 nan 0.000 0.459 330 Y N 2.778 122.975 120.300 -0.170 0.000 2.384 330 Y HA -0.206 4.343 4.550 -0.000 0.000 0.289 330 Y C 2.563 178.342 175.900 -0.202 0.000 1.152 330 Y CA 1.754 59.768 58.100 -0.142 0.000 1.258 330 Y CB 0.129 38.519 38.460 -0.116 0.000 0.979 330 Y HN 0.399 nan 8.280 nan 0.000 0.549 331 Q N -1.215 118.437 119.800 -0.246 0.000 2.515 331 Q HA -0.092 4.248 4.340 -0.000 0.000 0.212 331 Q C 0.822 176.543 176.000 -0.465 0.000 0.970 331 Q CA 1.017 56.599 55.803 -0.368 0.000 0.941 331 Q CB -0.491 27.964 28.738 -0.471 0.000 0.998 331 Q HN 0.629 nan 8.270 nan 0.000 0.518 332 F N 0.456 120.346 119.950 -0.099 0.000 2.682 332 F HA 0.337 4.864 4.527 -0.000 0.000 0.308 332 F C 1.397 177.084 175.800 -0.189 0.000 1.093 332 F CA -0.686 57.251 58.000 -0.104 0.000 1.244 332 F CB 0.612 39.560 39.000 -0.086 0.000 1.052 332 F HN -0.051 nan 8.300 nan 0.000 0.573 333 G N 0.202 108.893 108.800 -0.181 0.000 2.539 333 G HA2 0.431 4.391 3.960 -0.000 0.000 0.258 333 G HA3 0.431 4.391 3.960 -0.000 0.000 0.258 333 G C -0.634 174.128 174.900 -0.230 0.000 1.202 333 G CA -0.079 44.816 45.100 -0.341 0.000 0.851 333 G HN 0.493 nan 8.290 nan 0.000 0.556 334 H N -1.426 117.580 119.070 -0.107 0.000 3.393 334 H HA 0.488 5.044 4.556 -0.000 0.000 0.302 334 H C -1.464 173.812 175.328 -0.088 0.000 1.650 334 H CA -0.894 55.103 56.048 -0.085 0.000 1.208 334 H CB 1.005 30.740 29.762 -0.045 0.000 1.770 334 H HN 0.377 nan 8.280 nan 0.000 0.662 335 D N 0.544 121.078 120.400 0.223 0.000 2.217 335 D HA 0.228 4.868 4.640 -0.000 0.000 0.248 335 D C -0.261 176.079 176.300 0.067 0.000 1.008 335 D CA -0.588 53.449 54.000 0.062 0.000 0.914 335 D CB 1.865 42.632 40.800 -0.056 0.000 1.182 335 D HN 0.499 nan 8.370 nan 0.000 0.451 336 S N 1.588 117.254 115.700 -0.056 0.000 2.549 336 S HA 0.165 4.635 4.470 -0.000 0.000 0.286 336 S C -2.273 172.258 174.600 -0.114 0.000 1.314 336 S CA -1.201 56.971 58.200 -0.046 0.000 1.062 336 S CB 0.230 63.341 63.200 -0.148 0.000 0.865 336 S HN 0.216 nan 8.310 nan 0.000 0.498 337 P HA 0.236 nan 4.420 nan 0.000 0.271 337 P C -2.678 174.546 177.300 -0.127 0.000 1.216 337 P CA -1.470 61.554 63.100 -0.127 0.000 0.771 337 P CB -0.407 31.221 31.700 -0.119 0.000 0.864 338 P HA -0.051 nan 4.420 nan 0.000 0.265 338 P C 0.140 177.368 177.300 -0.120 0.000 1.187 338 P CA -0.033 63.001 63.100 -0.111 0.000 0.766 338 P CB 0.161 31.805 31.700 -0.093 0.000 0.820 339 L N 3.416 124.573 121.223 -0.110 0.000 2.640 339 L HA -0.002 4.338 4.340 -0.000 0.000 0.280 339 L C 0.210 177.005 176.870 -0.126 0.000 1.229 339 L CA 1.030 55.794 54.840 -0.126 0.000 0.919 339 L CB -0.670 41.334 42.059 -0.092 0.000 1.168 339 L HN 0.295 nan 8.230 nan 0.000 0.496 340 D N 3.501 123.802 120.400 -0.164 0.000 2.441 340 D HA 0.077 4.717 4.640 -0.000 0.000 0.287 340 D C 0.809 177.028 176.300 -0.136 0.000 1.198 340 D CA -0.299 53.620 54.000 -0.135 0.000 0.894 340 D CB 0.721 41.436 40.800 -0.142 0.000 1.070 340 D HN 0.772 nan 8.370 nan 0.000 0.499 341 E N 1.143 121.283 120.200 -0.100 0.000 2.339 341 E HA -0.172 4.178 4.350 -0.000 0.000 0.201 341 E C 1.304 177.870 176.600 -0.056 0.000 1.015 341 E CA 1.295 57.648 56.400 -0.079 0.000 0.841 341 E CB 0.257 29.927 29.700 -0.050 0.000 0.754 341 E HN 0.357 nan 8.360 nan 0.000 0.508 342 V N 0.152 120.037 119.914 -0.048 0.000 2.249 342 V HA -0.149 3.971 4.120 -0.000 0.000 0.239 342 V C 2.346 178.440 176.094 0.000 0.000 1.038 342 V CA 1.542 63.834 62.300 -0.014 0.000 1.005 342 V CB -1.265 30.555 31.823 -0.005 0.000 0.646 342 V HN 0.429 nan 8.190 nan 0.000 0.455 343 A N 0.243 123.052 122.820 -0.018 0.000 1.940 343 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 343 A C 2.219 179.812 177.584 0.014 0.000 1.190 343 A CA 2.287 54.337 52.037 0.022 0.000 0.647 343 A CB -0.809 18.164 19.000 -0.045 0.000 0.821 343 A HN 0.518 nan 8.150 nan 0.000 0.457 344 L N -1.488 119.656 121.223 -0.131 0.000 2.046 344 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 344 L C 2.771 179.694 176.870 0.089 0.000 1.077 344 L CA 1.893 56.657 54.840 -0.127 0.000 0.747 344 L CB -0.800 41.132 42.059 -0.212 0.000 0.896 344 L HN 0.533 nan 8.230 nan 0.000 0.432 345 Q N -0.748 119.094 119.800 0.070 0.000 2.369 345 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 345 Q C 2.027 178.112 176.000 0.143 0.000 0.963 345 Q CA 0.654 56.517 55.803 0.100 0.000 0.894 345 Q CB 0.275 29.047 28.738 0.056 0.000 0.965 345 Q HN 0.428 nan 8.270 nan 0.000 0.475 346 E N -0.183 120.127 120.200 0.182 0.000 2.024 346 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 346 E C 1.570 178.363 176.600 0.320 0.000 0.974 346 E CA 0.584 57.108 56.400 0.207 0.000 0.810 346 E CB -0.552 29.277 29.700 0.214 0.000 0.775 346 E HN 0.293 nan 8.360 nan 0.000 0.453 347 Y N 2.972 123.492 120.300 0.367 0.000 1.967 347 Y HA -0.396 4.154 4.550 -0.000 0.000 0.255 347 Y C 2.283 178.440 175.900 0.428 0.000 1.197 347 Y CA 2.589 61.053 58.100 0.605 0.000 1.088 347 Y CB -0.337 38.531 38.460 0.679 0.000 0.917 347 Y HN -0.043 nan 8.280 nan 0.000 0.497 348 R N -0.459 120.284 120.500 0.405 0.000 2.134 348 R HA -0.194 4.146 4.340 -0.000 0.000 0.248 348 R C 2.189 178.521 176.300 0.052 0.000 1.143 348 R CA 2.107 58.316 56.100 0.182 0.000 0.957 348 R CB -1.634 28.799 30.300 0.221 0.000 0.867 348 R HN 0.478 nan 8.270 nan 0.000 0.441 349 T N 1.125 115.715 114.554 0.060 0.000 2.770 349 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 349 T C 2.117 176.764 174.700 -0.090 0.000 1.039 349 T CA 1.107 63.205 62.100 -0.003 0.000 1.142 349 T CB -0.205 68.672 68.868 0.015 0.000 0.868 349 T HN -0.041 nan 8.240 nan 0.000 0.435 350 V N 1.966 121.791 119.914 -0.148 0.000 2.214 350 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 350 V C 2.845 178.664 176.094 -0.459 0.000 1.051 350 V CA 1.980 64.045 62.300 -0.391 0.000 1.003 350 V CB -1.433 29.940 31.823 -0.750 0.000 0.635 350 V HN 0.557 nan 8.190 nan 0.000 0.447 351 A N 0.345 122.874 122.820 -0.485 0.000 1.883 351 A HA -0.426 3.894 4.320 -0.000 0.000 0.226 351 A C 2.375 179.855 177.584 -0.175 0.000 1.512 351 A CA 3.271 55.142 52.037 -0.276 0.000 0.738 351 A CB -1.016 17.866 19.000 -0.198 0.000 0.848 351 A HN 0.557 nan 8.150 nan 0.000 0.477 352 R N -0.787 119.644 120.500 -0.114 0.000 2.159 352 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 352 R C 1.954 178.206 176.300 -0.080 0.000 1.131 352 R CA 1.874 57.931 56.100 -0.072 0.000 0.982 352 R CB -0.300 29.976 30.300 -0.039 0.000 0.868 352 R HN 0.521 nan 8.270 nan 0.000 0.453 353 S N 0.356 115.989 115.700 -0.112 0.000 2.458 353 S HA 0.154 4.624 4.470 -0.000 0.000 0.223 353 S C 0.635 175.172 174.600 -0.106 0.000 1.019 353 S CA -0.157 57.984 58.200 -0.098 0.000 0.937 353 S CB 0.120 63.261 63.200 -0.097 0.000 0.788 353 S HN 0.187 nan 8.310 nan 0.000 0.511 354 L N 4.042 125.176 121.223 -0.148 0.000 2.490 354 L HA 0.153 4.493 4.340 -0.000 0.000 0.274 354 L C -1.648 175.167 176.870 -0.093 0.000 1.201 354 L CA -1.453 53.308 54.840 -0.132 0.000 0.869 354 L CB -0.085 41.875 42.059 -0.166 0.000 1.123 354 L HN 0.136 nan 8.230 nan 0.000 0.484 355 P HA -0.021 nan 4.420 nan 0.000 0.270 355 P C 0.989 178.235 177.300 -0.089 0.000 1.227 355 P CA -0.398 62.657 63.100 -0.075 0.000 0.788 355 P CB 0.822 32.469 31.700 -0.089 0.000 0.926 356 V N 0.056 119.932 119.914 -0.063 0.000 2.324 356 V HA -0.096 4.024 4.120 -0.000 0.000 0.250 356 V C 1.319 177.336 176.094 -0.128 0.000 1.060 356 V CA 2.556 64.827 62.300 -0.047 0.000 1.042 356 V CB -1.442 30.405 31.823 0.041 0.000 0.650 356 V HN 0.998 nan 8.190 nan 0.000 0.450 357 A N -1.323 121.341 122.820 -0.259 0.000 2.544 357 A HA 0.668 4.988 4.320 -0.000 0.000 0.291 357 A C -1.075 176.074 177.584 -0.726 0.000 1.055 357 A CA 0.129 51.911 52.037 -0.426 0.000 0.651 357 A CB 1.343 20.121 19.000 -0.369 0.000 1.296 357 A HN 0.935 nan 8.150 nan 0.000 0.431 358 V N -0.853 118.715 119.914 -0.576 0.000 3.141 358 V HA 0.854 4.974 4.120 -0.000 0.000 0.312 358 V C 0.332 176.199 176.094 -0.380 0.000 1.157 358 V CA -0.506 61.475 62.300 -0.532 0.000 1.041 358 V CB 1.335 33.044 31.823 -0.190 0.000 1.071 358 V HN 1.867 nan 8.190 nan 0.000 0.441 359 I N 0.728 121.176 120.570 -0.203 0.000 3.045 359 I HA 0.464 4.634 4.170 -0.000 0.000 0.288 359 I C 1.463 177.521 176.117 -0.098 0.000 1.238 359 I CA 0.473 61.753 61.300 -0.032 0.000 1.396 359 I CB 0.962 38.967 38.000 0.008 0.000 1.355 359 I HN 0.923 nan 8.210 nan 0.000 0.601 360 A N 4.225 126.954 122.820 -0.152 0.000 2.066 360 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 360 A C 2.264 179.681 177.584 -0.277 0.000 1.157 360 A CA 1.227 53.082 52.037 -0.304 0.000 0.670 360 A CB -0.932 17.767 19.000 -0.501 0.000 0.804 360 A HN 1.075 nan 8.150 nan 0.000 0.453 361 A N -0.759 121.955 122.820 -0.177 0.000 2.070 361 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 361 A C 1.472 178.977 177.584 -0.132 0.000 1.159 361 A CA 1.177 53.132 52.037 -0.137 0.000 0.656 361 A CB -0.249 18.695 19.000 -0.092 0.000 0.800 361 A HN 0.617 nan 8.150 nan 0.000 0.453 362 Q N 0.971 120.691 119.800 -0.133 0.000 2.824 362 Q HA 0.151 4.491 4.340 -0.000 0.000 0.371 362 Q C -0.594 175.310 176.000 -0.161 0.000 1.071 362 Q CA -0.540 55.192 55.803 -0.118 0.000 1.064 362 Q CB 0.308 29.003 28.738 -0.073 0.000 1.332 362 Q HN 0.814 nan 8.270 nan 0.000 0.445 363 N N 0.000 118.525 118.700 -0.292 0.000 1.763 363 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 363 N CA 0.000 52.671 53.050 -0.631 0.000 0.885 363 N CB 0.000 37.976 38.487 -0.852 0.000 1.341 363 N HN 0.000 nan 8.380 nan 0.000 0.667