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 2hgj_1_D DATA FIRST_RESID 5 DATA SEQUENCE KFKPYTPSRR FMTVADFSEI TKTEPEKSLV KPLKKTGGRN NQGRITVRFR DATA SEQUENCE GGGHKRLYRI IDFKRWDKVG IPAKVAAIEY DPNRSARIAL LHYVDGEKRY DATA SEQUENCE IIAPDGLQVG QQVVAGPDAP IQVGNALPLR FIPVGTVVHA VELEPKKGAK DATA SEQUENCE LARAAGTSAQ IQGREGDYVI LRLPSGELRK VHGECYATVG AVGNADHKNI DATA SEQUENCE VLGKAGRSRW LGRRPHVRGA AMNPVDHPHG GGEGRAPRGR PPASPWGWQT DATA SEQUENCE KGLKTRKRRK PSSRFIIARR KK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.523 176.600 -0.129 0.000 0.988 5 K CA 0.000 56.185 56.287 -0.170 0.000 0.838 5 K CB 0.000 32.397 32.500 -0.171 0.000 1.064 6 F N 2.595 122.489 119.950 -0.094 0.000 2.521 6 F HA 0.169 4.696 4.527 -0.000 0.000 0.298 6 F C 1.068 176.776 175.800 -0.153 0.000 1.289 6 F CA 0.391 58.335 58.000 -0.093 0.000 1.315 6 F CB 0.326 39.294 39.000 -0.053 0.000 1.257 6 F HN -0.155 nan 8.300 nan 0.000 0.541 7 K N 1.868 122.316 120.400 0.079 0.000 2.498 7 K HA 0.461 4.781 4.320 -0.000 0.000 0.254 7 K C -3.149 173.348 176.600 -0.173 0.000 0.933 7 K CA -1.729 54.434 56.287 -0.207 0.000 0.806 7 K CB 2.615 34.785 32.500 -0.549 0.000 1.301 7 K HN 0.188 nan 8.250 nan 0.000 0.432 8 P HA 0.275 nan 4.420 nan 0.000 0.293 8 P C -1.534 175.758 177.300 -0.013 0.000 1.427 8 P CA -0.499 62.590 63.100 -0.017 0.000 1.031 8 P CB 0.471 32.161 31.700 -0.016 0.000 1.035 9 Y N 0.926 121.222 120.300 -0.007 0.000 2.518 9 Y HA 0.578 5.128 4.550 -0.000 0.000 0.332 9 Y C 2.007 177.906 175.900 -0.002 0.000 1.276 9 Y CA -0.086 58.021 58.100 0.012 0.000 1.418 9 Y CB 0.122 38.600 38.460 0.030 0.000 1.527 9 Y HN 0.426 nan 8.280 nan 0.000 0.549 10 T N -3.348 111.311 114.554 0.174 0.000 13.263 10 T HA -0.121 4.229 4.350 -0.000 0.000 0.404 10 T C -2.652 172.078 174.700 0.049 0.000 1.554 10 T CA -0.078 62.070 62.100 0.079 0.000 2.546 10 T CB -2.411 66.495 68.868 0.062 0.000 2.612 10 T HN 0.428 nan 8.240 nan 0.000 0.376 11 P HA 0.204 nan 4.420 nan 0.000 0.262 11 P C -0.810 176.503 177.300 0.022 0.000 1.151 11 P CA 0.760 63.873 63.100 0.023 0.000 0.757 11 P CB 0.136 31.848 31.700 0.019 0.000 0.754 12 S N 3.644 119.347 115.700 0.005 0.000 2.498 12 S HA 0.399 4.869 4.470 -0.000 0.000 0.324 12 S C -0.098 174.486 174.600 -0.026 0.000 1.071 12 S CA -1.065 57.137 58.200 0.004 0.000 1.113 12 S CB 0.901 64.098 63.200 -0.004 0.000 0.976 12 S HN 0.272 nan 8.310 nan 0.000 0.462 13 R N 1.479 121.967 120.500 -0.021 0.000 2.587 13 R HA 0.069 4.409 4.340 -0.000 0.000 0.268 13 R C 0.290 176.525 176.300 -0.109 0.000 0.978 13 R CA 0.008 56.080 56.100 -0.046 0.000 1.097 13 R CB 0.183 30.457 30.300 -0.044 0.000 0.917 13 R HN 0.366 nan 8.270 nan 0.000 0.414 14 R N 2.229 122.664 120.500 -0.108 0.000 2.428 14 R HA 0.099 4.439 4.340 -0.000 0.000 0.294 14 R C -0.292 175.915 176.300 -0.156 0.000 1.000 14 R CA -0.947 55.038 56.100 -0.192 0.000 0.960 14 R CB 0.144 30.407 30.300 -0.062 0.000 1.076 14 R HN 0.607 nan 8.270 nan 0.000 0.475 15 F N 2.230 122.202 119.950 0.037 0.000 2.515 15 F HA -0.298 4.229 4.527 0.000 0.000 0.176 15 F C 1.239 177.033 175.800 -0.010 0.000 1.126 15 F CA 0.703 58.712 58.000 0.016 0.000 0.691 15 F CB -0.723 38.294 39.000 0.028 0.000 0.516 15 F HN 0.432 nan 8.300 nan 0.000 0.762 16 M N 1.579 121.217 119.600 0.063 0.000 3.442 16 M HA 0.025 4.505 4.480 -0.000 0.000 0.232 16 M C 0.427 176.735 176.300 0.014 0.000 1.508 16 M CA 0.185 55.505 55.300 0.035 0.000 1.647 16 M CB -0.728 31.868 32.600 -0.007 0.000 1.126 16 M HN 0.116 nan 8.290 nan 0.000 0.557 17 T N 1.406 115.999 114.554 0.065 0.000 1.998 17 T HA -0.154 4.196 4.350 -0.000 0.000 0.387 17 T C 1.171 175.842 174.700 -0.049 0.000 1.005 17 T CA 0.590 62.710 62.100 0.033 0.000 2.039 17 T CB -0.492 68.389 68.868 0.022 0.000 1.272 17 T HN 0.706 nan 8.240 nan 0.000 0.392 18 V N 0.685 120.543 119.914 -0.093 0.000 1.722 18 V HA -0.413 3.707 4.120 -0.000 0.000 0.054 18 V C 1.923 177.877 176.094 -0.233 0.000 0.456 18 V CA 2.242 64.431 62.300 -0.185 0.000 1.458 18 V CB -1.942 29.820 31.823 -0.102 0.000 1.729 18 V HN 1.247 nan 8.190 nan 0.000 0.797 19 A N -1.433 121.277 122.820 -0.183 0.000 2.337 19 A HA 0.202 4.522 4.320 -0.000 0.000 0.227 19 A C 0.721 178.171 177.584 -0.223 0.000 1.259 19 A CA 0.306 52.251 52.037 -0.153 0.000 0.870 19 A CB -0.161 18.789 19.000 -0.083 0.000 0.927 19 A HN 0.557 nan 8.150 nan 0.000 0.497 20 D N -0.837 119.312 120.400 -0.419 0.000 2.362 20 D HA 0.378 5.018 4.640 -0.000 0.000 0.242 20 D C 0.593 176.523 176.300 -0.616 0.000 1.132 20 D CA 0.241 53.875 54.000 -0.611 0.000 0.907 20 D CB 0.063 40.248 40.800 -1.025 0.000 1.195 20 D HN 0.405 nan 8.370 nan 0.000 0.429 21 F N -1.611 118.273 119.950 -0.110 0.000 2.411 21 F HA -0.274 4.253 4.527 -0.000 0.000 0.393 21 F C 0.797 176.570 175.800 -0.045 0.000 0.576 21 F CA -0.312 57.645 58.000 -0.073 0.000 1.609 21 F CB -1.479 37.495 39.000 -0.043 0.000 2.186 21 F HN 0.097 nan 8.300 nan 0.000 0.274 22 S N 1.625 117.389 115.700 0.106 0.000 2.565 22 S HA 0.292 4.762 4.470 -0.000 0.000 0.276 22 S C 0.179 174.819 174.600 0.066 0.000 1.326 22 S CA -0.467 57.777 58.200 0.074 0.000 1.045 22 S CB 1.356 64.579 63.200 0.038 0.000 0.918 22 S HN 0.306 nan 8.310 nan 0.000 0.505 23 E N 3.579 123.825 120.200 0.076 0.000 2.179 23 E HA 0.403 4.753 4.350 -0.000 0.000 0.275 23 E C -0.267 176.390 176.600 0.094 0.000 0.945 23 E CA -0.601 55.848 56.400 0.082 0.000 0.792 23 E CB 0.648 30.406 29.700 0.097 0.000 1.125 23 E HN 0.485 nan 8.360 nan 0.000 0.397 24 I N 1.658 122.272 120.570 0.073 0.000 2.926 24 I HA 0.166 4.336 4.170 -0.000 0.000 0.198 24 I C 0.648 176.786 176.117 0.036 0.000 1.339 24 I CA 0.405 61.732 61.300 0.046 0.000 0.659 24 I CB 0.263 38.273 38.000 0.016 0.000 1.805 24 I HN 0.845 nan 8.210 nan 0.000 0.995 25 T N -2.341 112.170 114.554 -0.072 0.000 5.182 25 T HA 0.072 4.422 4.350 -0.000 0.000 0.187 25 T C -0.439 174.109 174.700 -0.253 0.000 0.850 25 T CA -0.765 61.163 62.100 -0.287 0.000 0.874 25 T CB -1.046 67.594 68.868 -0.381 0.000 0.685 25 T HN 0.465 nan 8.240 nan 0.000 0.370 26 K N 2.639 122.950 120.400 -0.148 0.000 2.360 26 K HA 0.175 4.495 4.320 -0.000 0.000 0.225 26 K C 0.258 176.776 176.600 -0.137 0.000 1.246 26 K CA -0.016 56.204 56.287 -0.112 0.000 1.198 26 K CB -0.496 31.970 32.500 -0.056 0.000 1.348 26 K HN 0.480 nan 8.250 nan 0.000 0.232 27 T N 1.748 116.169 114.554 -0.222 0.000 2.926 27 T HA 0.009 4.359 4.350 -0.000 0.000 0.307 27 T C 1.032 175.650 174.700 -0.137 0.000 1.059 27 T CA -0.177 61.795 62.100 -0.214 0.000 1.122 27 T CB 0.744 69.383 68.868 -0.382 0.000 0.972 27 T HN 0.352 nan 8.240 nan 0.000 0.545 28 E N 1.923 122.066 120.200 -0.094 0.000 2.489 28 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 28 E C -1.121 175.429 176.600 -0.085 0.000 1.057 28 E CA -0.496 55.858 56.400 -0.076 0.000 0.866 28 E CB -0.573 29.094 29.700 -0.056 0.000 0.916 28 E HN 0.482 nan 8.360 nan 0.000 0.500 29 P HA -0.198 nan 4.420 nan 0.000 0.208 29 P C 0.113 177.387 177.300 -0.043 0.000 1.189 29 P CA 1.597 64.654 63.100 -0.072 0.000 0.931 29 P CB 0.220 31.884 31.700 -0.059 0.000 0.783 30 E N -2.814 117.372 120.200 -0.025 0.000 4.174 30 E HA -0.168 4.182 4.350 -0.000 0.000 0.374 30 E C 0.534 177.143 176.600 0.014 0.000 0.582 30 E CA 0.771 57.168 56.400 -0.004 0.000 1.359 30 E CB -1.955 27.734 29.700 -0.018 0.000 1.820 30 E HN 0.461 nan 8.360 nan 0.000 0.388 31 K N 2.198 122.607 120.400 0.014 0.000 2.295 31 K HA 0.361 4.681 4.320 -0.000 0.000 0.270 31 K C -0.301 176.323 176.600 0.041 0.000 1.011 31 K CA 0.007 56.308 56.287 0.023 0.000 0.953 31 K CB 1.228 33.739 32.500 0.020 0.000 0.956 31 K HN -0.112 nan 8.250 nan 0.000 0.477 32 S N 3.929 119.650 115.700 0.035 0.000 2.409 32 S HA 0.208 4.678 4.470 -0.000 0.000 0.308 32 S C 0.274 174.906 174.600 0.054 0.000 1.080 32 S CA -0.860 57.358 58.200 0.031 0.000 1.081 32 S CB -0.492 62.718 63.200 0.016 0.000 1.009 32 S HN 0.525 nan 8.310 nan 0.000 0.502 33 L N 2.322 123.593 121.223 0.079 0.000 3.369 33 L HA -0.079 4.261 4.340 -0.000 0.000 0.446 33 L C 0.195 177.167 176.870 0.170 0.000 1.289 33 L CA -0.148 54.793 54.840 0.167 0.000 0.751 33 L CB -0.820 41.319 42.059 0.133 0.000 0.894 33 L HN 0.363 nan 8.230 nan 0.000 0.789 34 V N -2.931 117.138 119.914 0.260 0.000 3.007 34 V HA 0.575 4.695 4.120 -0.000 0.000 0.311 34 V C 0.469 176.668 176.094 0.174 0.000 1.120 34 V CA -0.607 61.792 62.300 0.165 0.000 0.980 34 V CB 1.572 33.449 31.823 0.090 0.000 1.033 34 V HN 0.924 nan 8.190 nan 0.000 0.429 35 K N -0.239 120.225 120.400 0.108 0.000 10.951 35 K HA -0.202 4.118 4.320 -0.000 0.000 0.527 35 K C -1.478 175.188 176.600 0.111 0.000 0.394 35 K CA 2.217 58.554 56.287 0.084 0.000 1.929 35 K CB -2.788 29.740 32.500 0.046 0.000 0.787 35 K HN 0.859 nan 8.250 nan 0.000 1.223 36 P HA 0.530 nan 4.420 nan 0.000 0.301 36 P C -1.358 176.073 177.300 0.217 0.000 1.348 36 P CA -0.321 62.891 63.100 0.185 0.000 0.826 36 P CB 1.373 33.183 31.700 0.183 0.000 0.945 37 L N 3.006 124.284 121.223 0.091 0.000 3.729 37 L HA 0.272 4.612 4.340 -0.000 0.000 0.263 37 L C -0.947 175.929 176.870 0.010 0.000 0.992 37 L CA -0.485 54.359 54.840 0.007 0.000 1.118 37 L CB 1.086 43.082 42.059 -0.104 0.000 1.885 37 L HN 0.409 nan 8.230 nan 0.000 0.531 38 K N 3.388 123.796 120.400 0.012 0.000 2.580 38 K HA 1.006 5.326 4.320 -0.000 0.000 0.287 38 K C -0.965 175.650 176.600 0.025 0.000 1.005 38 K CA -0.407 55.892 56.287 0.020 0.000 1.200 38 K CB 0.480 32.994 32.500 0.024 0.000 1.568 38 K HN 0.391 nan 8.250 nan 0.000 0.685 39 K N -2.161 118.258 120.400 0.032 0.000 2.614 39 K HA 0.498 4.818 4.320 -0.000 0.000 0.293 39 K C -1.407 175.206 176.600 0.020 0.000 1.045 39 K CA -0.798 55.519 56.287 0.050 0.000 0.880 39 K CB 0.982 33.523 32.500 0.068 0.000 1.552 39 K HN 0.668 nan 8.250 nan 0.000 0.404 40 T N -0.651 113.900 114.554 -0.004 0.000 2.861 40 T HA 0.617 4.967 4.350 -0.000 0.000 0.287 40 T C -0.334 174.336 174.700 -0.050 0.000 1.003 40 T CA -0.548 61.534 62.100 -0.029 0.000 0.977 40 T CB 0.886 69.731 68.868 -0.039 0.000 0.996 40 T HN 0.749 nan 8.240 nan 0.000 0.448 41 G N 2.426 111.204 108.800 -0.036 0.000 2.254 41 G HA2 0.414 4.374 3.960 -0.000 0.000 0.253 41 G HA3 0.414 4.374 3.960 -0.000 0.000 0.253 41 G C 0.842 175.707 174.900 -0.058 0.000 1.246 41 G CA 0.007 45.082 45.100 -0.040 0.000 0.946 41 G HN 1.135 nan 8.290 nan 0.000 0.474 42 G N 3.027 111.784 108.800 -0.071 0.000 2.337 42 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.265 42 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.265 42 G C 1.044 175.903 174.900 -0.069 0.000 0.745 42 G CA -0.213 44.835 45.100 -0.086 0.000 1.005 42 G HN 0.744 nan 8.290 nan 0.000 0.323 43 R N 2.731 123.186 120.500 -0.075 0.000 2.244 43 R HA 0.106 4.446 4.340 -0.000 0.000 0.111 43 R C 1.672 177.944 176.300 -0.048 0.000 0.601 43 R CA 0.075 56.143 56.100 -0.054 0.000 1.800 43 R CB -0.621 29.647 30.300 -0.053 0.000 0.620 43 R HN 0.785 nan 8.270 nan 0.000 0.671 44 N N -0.560 118.118 118.700 -0.036 0.000 1.678 44 N HA -0.181 4.559 4.740 -0.000 0.000 0.212 44 N C -0.861 174.635 175.510 -0.023 0.000 1.147 44 N CA 1.601 54.635 53.050 -0.027 0.000 4.069 44 N CB -1.294 37.169 38.487 -0.041 0.000 0.680 44 N HN 0.590 nan 8.380 nan 0.000 0.280 45 N N 1.509 120.192 118.700 -0.028 0.000 2.430 45 N HA 0.461 5.201 4.740 -0.000 0.000 0.298 45 N C -0.876 174.619 175.510 -0.024 0.000 1.130 45 N CA 0.032 53.066 53.050 -0.026 0.000 0.894 45 N CB 1.586 40.057 38.487 -0.026 0.000 1.209 45 N HN 0.385 nan 8.380 nan 0.000 0.503 46 Q N -1.077 118.710 119.800 -0.022 0.000 2.309 46 Q HA 0.476 4.816 4.340 -0.000 0.000 0.273 46 Q C 0.056 176.046 176.000 -0.017 0.000 1.040 46 Q CA -0.894 54.898 55.803 -0.019 0.000 0.834 46 Q CB 1.520 30.248 28.738 -0.016 0.000 1.345 46 Q HN 0.726 nan 8.270 nan 0.000 0.414 47 G N 2.145 110.936 108.800 -0.015 0.000 2.385 47 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.284 47 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.284 47 G C 0.551 175.442 174.900 -0.015 0.000 0.899 47 G CA 1.246 46.337 45.100 -0.014 0.000 1.204 47 G HN 0.765 nan 8.290 nan 0.000 0.486 48 R N -2.443 118.047 120.500 -0.016 0.000 4.024 48 R HA -0.252 4.088 4.340 -0.000 0.000 0.372 48 R C 0.936 177.224 176.300 -0.019 0.000 1.192 48 R CA 1.935 58.025 56.100 -0.017 0.000 1.183 48 R CB -1.235 29.056 30.300 -0.015 0.000 1.672 48 R HN 0.732 nan 8.270 nan 0.000 0.571 49 I N -0.348 120.210 120.570 -0.021 0.000 2.460 49 I HA 0.299 4.469 4.170 -0.000 0.000 0.298 49 I C 0.390 176.490 176.117 -0.028 0.000 0.989 49 I CA -0.785 60.499 61.300 -0.026 0.000 1.173 49 I CB 2.014 39.998 38.000 -0.026 0.000 1.338 49 I HN -0.192 nan 8.210 nan 0.000 0.456 50 T N 4.899 119.432 114.554 -0.034 0.000 2.795 50 T HA 0.672 5.022 4.350 -0.000 0.000 0.282 50 T C -0.227 174.443 174.700 -0.049 0.000 0.980 50 T CA -0.433 61.645 62.100 -0.037 0.000 1.012 50 T CB 1.672 70.519 68.868 -0.034 0.000 0.936 50 T HN 0.384 nan 8.240 nan 0.000 0.457 51 V N 2.977 122.865 119.914 -0.044 0.000 3.178 51 V HA 0.743 4.863 4.120 -0.000 0.000 0.302 51 V C -1.330 174.741 176.094 -0.039 0.000 1.262 51 V CA -1.591 60.673 62.300 -0.060 0.000 1.030 51 V CB 2.012 33.806 31.823 -0.049 0.000 1.074 51 V HN 0.856 nan 8.190 nan 0.000 0.438 52 R N 0.908 121.361 120.500 -0.079 0.000 1.331 52 R HA -0.081 4.259 4.340 -0.000 0.000 0.415 52 R C -0.566 175.819 176.300 0.142 0.000 1.317 52 R CA 0.191 56.312 56.100 0.034 0.000 1.070 52 R CB -1.860 28.511 30.300 0.118 0.000 3.226 52 R HN 0.780 nan 8.270 nan 0.000 0.497 53 F N 1.784 121.757 119.950 0.039 0.000 2.373 53 F HA 0.396 4.923 4.527 -0.000 0.000 0.285 53 F C 1.506 177.309 175.800 0.005 0.000 1.256 53 F CA -0.330 57.699 58.000 0.049 0.000 1.297 53 F CB 0.016 39.068 39.000 0.087 0.000 1.400 53 F HN 0.567 nan 8.300 nan 0.000 0.505 54 R N -0.871 119.779 120.500 0.250 0.000 1.466 54 R HA 0.129 4.469 4.340 -0.000 0.000 0.485 54 R C -0.334 175.894 176.300 -0.120 0.000 1.341 54 R CA 0.885 56.927 56.100 -0.097 0.000 1.448 54 R CB -1.602 28.628 30.300 -0.117 0.000 3.640 54 R HN 1.488 nan 8.270 nan 0.000 0.528 55 G N 0.138 108.732 108.800 -0.344 0.000 1.985 55 G HA2 0.498 4.458 3.960 -0.000 0.000 0.303 55 G HA3 0.498 4.458 3.960 -0.000 0.000 0.303 55 G C -0.056 174.625 174.900 -0.366 0.000 1.730 55 G CA 0.176 45.147 45.100 -0.215 0.000 1.057 55 G HN 0.797 nan 8.290 nan 0.000 0.515 56 G N -0.007 108.618 108.800 -0.293 0.000 2.610 56 G HA2 0.711 4.671 3.960 -0.000 0.000 0.171 56 G HA3 0.711 4.671 3.960 -0.000 0.000 0.171 56 G C 0.960 175.611 174.900 -0.414 0.000 1.281 56 G CA 1.625 46.499 45.100 -0.377 0.000 0.691 56 G HN 2.184 nan 8.290 nan 0.000 0.691 57 G N -0.070 108.678 108.800 -0.086 0.000 3.146 57 G HA2 0.014 3.974 3.960 -0.000 0.000 0.242 57 G HA3 0.014 3.974 3.960 -0.000 0.000 0.242 57 G C 0.285 175.293 174.900 0.180 0.000 1.853 57 G CA 0.505 45.568 45.100 -0.062 0.000 1.465 57 G HN 1.780 nan 8.290 nan 0.000 0.537 58 H N 0.419 119.480 119.070 -0.015 0.000 3.215 58 H HA 0.237 4.793 4.556 -0.000 0.000 0.335 58 H C 0.358 175.744 175.328 0.097 0.000 1.360 58 H CA 1.485 57.567 56.048 0.057 0.000 1.283 58 H CB -1.454 28.352 29.762 0.074 0.000 1.425 58 H HN 1.614 nan 8.280 nan 0.000 0.455 59 K N 0.666 121.133 120.400 0.112 0.000 7.045 59 K HA -0.156 4.164 4.320 -0.000 0.000 0.677 59 K C -1.362 175.382 176.600 0.240 0.000 2.569 59 K CA 0.903 57.272 56.287 0.137 0.000 1.902 59 K CB -0.149 32.433 32.500 0.137 0.000 2.333 59 K HN 0.721 nan 8.250 nan 0.000 0.297 60 R N 3.210 123.855 120.500 0.241 0.000 2.928 60 R HA 0.211 4.551 4.340 -0.000 0.000 0.248 60 R C 1.030 177.579 176.300 0.415 0.000 1.796 60 R CA -0.162 56.205 56.100 0.444 0.000 1.477 60 R CB 0.367 30.758 30.300 0.151 0.000 1.484 60 R HN 0.550 nan 8.270 nan 0.000 0.623 61 L N 1.393 122.708 121.223 0.152 0.000 1.913 61 L HA 0.036 4.376 4.340 -0.000 0.000 0.217 61 L C -0.465 176.440 176.870 0.059 0.000 1.086 61 L CA 1.338 56.146 54.840 -0.053 0.000 0.772 61 L CB 0.003 41.890 42.059 -0.286 0.000 0.887 61 L HN 0.509 nan 8.230 nan 0.000 0.432 62 Y N -0.218 120.026 120.300 -0.094 0.000 2.557 62 Y HA -0.211 4.339 4.550 -0.000 0.000 0.028 62 Y C 0.441 176.274 175.900 -0.112 0.000 1.751 62 Y CA 0.602 58.645 58.100 -0.094 0.000 1.382 62 Y CB -0.542 37.881 38.460 -0.061 0.000 2.030 62 Y HN 0.410 nan 8.280 nan 0.000 0.262 63 R N 2.411 122.882 120.500 -0.049 0.000 2.577 63 R HA 0.675 5.015 4.340 -0.000 0.000 0.269 63 R C -0.239 176.012 176.300 -0.081 0.000 1.084 63 R CA -0.801 55.212 56.100 -0.146 0.000 1.163 63 R CB 0.776 30.927 30.300 -0.249 0.000 1.100 63 R HN 0.575 nan 8.270 nan 0.000 0.547 64 I N 3.601 124.057 120.570 -0.190 0.000 2.493 64 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 64 I C -1.132 174.966 176.117 -0.032 0.000 0.998 64 I CA -0.553 60.713 61.300 -0.057 0.000 1.137 64 I CB 1.368 39.355 38.000 -0.022 0.000 1.310 64 I HN 0.517 nan 8.210 nan 0.000 0.445 65 I N 4.600 125.267 120.570 0.161 0.000 3.004 65 I HA 0.309 4.479 4.170 -0.000 0.000 0.305 65 I C -1.043 175.215 176.117 0.234 0.000 1.312 65 I CA -0.669 60.747 61.300 0.194 0.000 0.992 65 I CB 1.777 39.834 38.000 0.095 0.000 1.282 65 I HN 0.485 nan 8.210 nan 0.000 0.449 66 D N 1.546 122.011 120.400 0.108 0.000 2.225 66 D HA 0.473 5.113 4.640 -0.000 0.000 0.249 66 D C -0.763 175.493 176.300 -0.074 0.000 1.052 66 D CA 0.114 54.164 54.000 0.084 0.000 0.909 66 D CB 1.452 42.273 40.800 0.036 0.000 1.186 66 D HN 0.399 nan 8.370 nan 0.000 0.431 67 F N 0.678 120.670 119.950 0.069 0.000 2.936 67 F HA 0.303 4.830 4.527 -0.000 0.000 0.334 67 F C 0.069 175.896 175.800 0.044 0.000 1.170 67 F CA -0.362 57.686 58.000 0.080 0.000 1.104 67 F CB 0.618 39.693 39.000 0.126 0.000 1.216 67 F HN 0.156 nan 8.300 nan 0.000 0.518 68 K N -0.552 119.868 120.400 0.033 0.000 2.480 68 K HA 0.683 5.003 4.320 -0.000 0.000 0.258 68 K C 0.239 176.443 176.600 -0.660 0.000 0.990 68 K CA -0.848 55.205 56.287 -0.390 0.000 0.857 68 K CB 2.822 35.460 32.500 0.229 0.000 1.384 68 K HN -0.144 nan 8.250 nan 0.000 0.446 69 R N 0.001 119.688 120.500 -1.354 0.000 2.517 69 R HA 0.019 4.359 4.340 -0.000 0.000 0.228 69 R C 0.606 176.546 176.300 -0.600 0.000 0.950 69 R CA 0.095 55.803 56.100 -0.654 0.000 1.314 69 R CB 0.220 30.316 30.300 -0.341 0.000 1.739 69 R HN 0.707 nan 8.270 nan 0.000 0.481 70 W N 3.771 124.993 121.300 -0.130 0.000 2.662 70 W HA -0.032 4.628 4.660 -0.000 0.000 0.249 70 W C 0.051 176.511 176.519 -0.099 0.000 1.251 70 W CA -0.161 57.050 57.345 -0.224 0.000 1.277 70 W CB -0.857 28.284 29.460 -0.532 0.000 1.140 70 W HN -0.057 nan 8.180 nan 0.000 0.645 71 D N 0.632 121.100 120.400 0.114 0.000 2.280 71 D HA 0.239 4.879 4.640 -0.000 0.000 0.236 71 D C 0.580 176.879 176.300 -0.002 0.000 1.082 71 D CA -0.635 53.430 54.000 0.108 0.000 0.834 71 D CB 1.441 42.306 40.800 0.108 0.000 1.100 71 D HN 0.196 nan 8.370 nan 0.000 0.486 72 K N 0.441 120.840 120.400 -0.001 0.000 3.556 72 K HA -0.188 4.132 4.320 -0.000 0.000 0.272 72 K C 0.569 177.202 176.600 0.054 0.000 1.243 72 K CA 0.770 57.043 56.287 -0.023 0.000 0.981 72 K CB -1.632 30.779 32.500 -0.147 0.000 1.319 72 K HN 0.578 nan 8.250 nan 0.000 0.505 73 V N -1.349 118.612 119.914 0.077 0.000 3.578 73 V HA -0.037 4.083 4.120 -0.000 0.000 0.224 73 V C 1.040 177.189 176.094 0.092 0.000 0.943 73 V CA 1.619 63.982 62.300 0.106 0.000 1.050 73 V CB -1.202 30.700 31.823 0.133 0.000 0.720 73 V HN 0.656 nan 8.190 nan 0.000 0.485 74 G N 3.137 111.994 108.800 0.095 0.000 3.675 74 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.206 74 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.206 74 G C 0.092 175.048 174.900 0.093 0.000 1.086 74 G CA -0.297 44.852 45.100 0.081 0.000 0.894 74 G HN 0.684 nan 8.290 nan 0.000 0.412 75 I N 5.364 126.008 120.570 0.124 0.000 2.933 75 I HA 0.113 4.283 4.170 -0.000 0.000 0.301 75 I C -0.962 175.287 176.117 0.221 0.000 1.163 75 I CA -0.894 60.504 61.300 0.162 0.000 1.629 75 I CB 0.043 38.136 38.000 0.154 0.000 1.530 75 I HN 0.159 nan 8.210 nan 0.000 0.755 76 P HA 0.163 nan 4.420 nan 0.000 0.278 76 P C -0.470 176.809 177.300 -0.036 0.000 1.270 76 P CA -0.090 63.020 63.100 0.016 0.000 0.800 76 P CB 1.090 32.793 31.700 0.006 0.000 1.142 77 A N -0.902 121.837 122.820 -0.135 0.000 2.588 77 A HA 0.634 4.954 4.320 -0.000 0.000 0.290 77 A C -1.176 176.339 177.584 -0.115 0.000 1.136 77 A CA -0.661 51.275 52.037 -0.169 0.000 0.681 77 A CB 1.270 20.001 19.000 -0.448 0.000 1.282 77 A HN 0.443 nan 8.150 nan 0.000 0.421 78 K N 0.499 120.853 120.400 -0.078 0.000 2.324 78 K HA 0.531 4.851 4.320 -0.000 0.000 0.253 78 K C -0.991 175.562 176.600 -0.078 0.000 0.932 78 K CA -0.724 55.523 56.287 -0.067 0.000 0.799 78 K CB 2.038 34.511 32.500 -0.045 0.000 1.154 78 K HN 0.478 nan 8.250 nan 0.000 0.425 79 V N 4.182 124.039 119.914 -0.096 0.000 2.536 79 V HA -0.159 3.961 4.120 -0.000 0.000 0.287 79 V C 1.427 177.450 176.094 -0.118 0.000 0.979 79 V CA 0.723 62.959 62.300 -0.105 0.000 1.161 79 V CB 0.016 31.771 31.823 -0.113 0.000 0.915 79 V HN 1.013 nan 8.190 nan 0.000 0.467 80 A N 4.532 127.290 122.820 -0.104 0.000 1.858 80 A HA 0.398 4.718 4.320 -0.000 0.000 0.216 80 A C 1.124 178.602 177.584 -0.177 0.000 1.190 80 A CA 1.632 53.548 52.037 -0.201 0.000 0.617 80 A CB -0.113 18.857 19.000 -0.050 0.000 0.827 80 A HN 1.910 nan 8.150 nan 0.000 0.443 81 A N -3.140 119.609 122.820 -0.120 0.000 2.450 81 A HA 0.456 4.776 4.320 -0.000 0.000 0.300 81 A C -0.667 176.865 177.584 -0.087 0.000 0.936 81 A CA -0.368 51.598 52.037 -0.118 0.000 0.570 81 A CB -0.483 18.448 19.000 -0.116 0.000 1.440 81 A HN 0.392 nan 8.150 nan 0.000 0.490 82 I N 0.663 121.177 120.570 -0.094 0.000 3.062 82 I HA 0.681 4.851 4.170 -0.000 0.000 0.318 82 I C 0.479 176.582 176.117 -0.024 0.000 1.026 82 I CA 0.350 61.613 61.300 -0.062 0.000 1.096 82 I CB 1.625 39.568 38.000 -0.095 0.000 1.348 82 I HN 1.026 nan 8.210 nan 0.000 0.543 83 E N 2.350 122.565 120.200 0.025 0.000 2.402 83 E HA 0.328 4.678 4.350 -0.000 0.000 0.270 83 E C -2.015 174.700 176.600 0.192 0.000 1.131 83 E CA -0.784 55.672 56.400 0.093 0.000 0.884 83 E CB 1.882 31.650 29.700 0.114 0.000 1.564 83 E HN 0.561 nan 8.360 nan 0.000 0.456 84 Y N -0.344 119.928 120.300 -0.046 0.000 2.625 84 Y HA 0.595 5.145 4.550 -0.000 0.000 0.338 84 Y C -1.790 174.044 175.900 -0.109 0.000 1.123 84 Y CA -1.259 56.800 58.100 -0.069 0.000 1.046 84 Y CB 1.675 40.084 38.460 -0.085 0.000 1.299 84 Y HN 0.573 nan 8.280 nan 0.000 0.464 85 D N 0.970 121.302 120.400 -0.115 0.000 2.168 85 D HA 0.326 4.966 4.640 -0.000 0.000 0.246 85 D C -2.645 173.411 176.300 -0.408 0.000 1.050 85 D CA -2.906 50.924 54.000 -0.283 0.000 0.857 85 D CB 1.936 42.641 40.800 -0.157 0.000 1.169 85 D HN 0.337 nan 8.370 nan 0.000 0.453 86 P HA 0.100 nan 4.420 nan 0.000 0.258 86 P C -0.500 176.736 177.300 -0.106 0.000 1.319 86 P CA 0.258 63.000 63.100 -0.597 0.000 0.785 86 P CB -0.569 30.295 31.700 -1.393 0.000 1.252 87 N N -1.411 117.262 118.700 -0.045 0.000 2.497 87 N HA 0.341 5.081 4.740 -0.000 0.000 0.284 87 N C 0.032 175.586 175.510 0.074 0.000 1.459 87 N CA -0.735 52.385 53.050 0.115 0.000 0.899 87 N CB 0.532 39.124 38.487 0.175 0.000 1.316 87 N HN -0.229 nan 8.380 nan 0.000 0.500 88 R N -0.166 120.360 120.500 0.043 0.000 2.692 88 R HA 0.341 4.681 4.340 -0.000 0.000 0.269 88 R C -0.552 175.772 176.300 0.040 0.000 1.030 88 R CA -0.659 55.475 56.100 0.058 0.000 0.882 88 R CB 0.967 31.299 30.300 0.054 0.000 1.250 88 R HN 0.084 nan 8.270 nan 0.000 0.465 89 S N 0.598 116.334 115.700 0.059 0.000 2.614 89 S HA 0.500 4.970 4.470 -0.000 0.000 0.230 89 S C -0.122 174.514 174.600 0.059 0.000 0.952 89 S CA 0.382 58.618 58.200 0.059 0.000 0.949 89 S CB 0.238 63.522 63.200 0.139 0.000 0.786 89 S HN 0.811 nan 8.310 nan 0.000 0.478 90 A N 1.118 123.967 122.820 0.048 0.000 3.208 90 A HA 0.605 4.925 4.320 -0.000 0.000 0.252 90 A C 0.019 177.626 177.584 0.038 0.000 1.225 90 A CA -0.895 51.174 52.037 0.053 0.000 0.980 90 A CB 0.026 19.053 19.000 0.045 0.000 1.414 90 A HN 0.290 nan 8.150 nan 0.000 0.721 91 R N -0.539 119.998 120.500 0.061 0.000 2.498 91 R HA -0.168 4.172 4.340 -0.000 0.000 0.314 91 R C 0.124 176.452 176.300 0.047 0.000 0.956 91 R CA 1.559 57.702 56.100 0.071 0.000 0.952 91 R CB -0.241 30.013 30.300 -0.075 0.000 0.824 91 R HN 1.307 nan 8.270 nan 0.000 0.387 92 I N -0.273 120.340 120.570 0.072 0.000 2.562 92 I HA 0.640 4.810 4.170 -0.000 0.000 0.301 92 I C -0.548 175.587 176.117 0.031 0.000 1.003 92 I CA -0.934 60.398 61.300 0.054 0.000 1.127 92 I CB 2.065 40.130 38.000 0.109 0.000 1.304 92 I HN 0.686 nan 8.210 nan 0.000 0.446 93 A N 7.930 130.753 122.820 0.004 0.000 2.252 93 A HA 0.452 4.772 4.320 -0.000 0.000 0.309 93 A C -0.657 176.915 177.584 -0.019 0.000 1.285 93 A CA -0.588 51.432 52.037 -0.028 0.000 0.900 93 A CB 0.684 19.648 19.000 -0.059 0.000 1.157 93 A HN 0.680 nan 8.150 nan 0.000 0.536 94 L N 4.948 126.159 121.223 -0.021 0.000 2.302 94 L HA 0.266 4.606 4.340 -0.000 0.000 0.285 94 L C -0.126 176.716 176.870 -0.047 0.000 1.090 94 L CA -0.127 54.684 54.840 -0.048 0.000 0.866 94 L CB 0.434 42.482 42.059 -0.018 0.000 1.244 94 L HN 0.792 nan 8.230 nan 0.000 0.435 95 L N 5.045 126.208 121.223 -0.101 0.000 2.418 95 L HA 0.178 4.518 4.340 -0.000 0.000 0.274 95 L C -0.768 176.057 176.870 -0.074 0.000 1.135 95 L CA -0.336 54.423 54.840 -0.134 0.000 0.870 95 L CB 0.464 42.379 42.059 -0.241 0.000 1.154 95 L HN 0.541 nan 8.230 nan 0.000 0.462 96 H N 4.231 123.199 119.070 -0.169 0.000 2.640 96 H HA 0.279 4.835 4.556 -0.000 0.000 0.297 96 H C -1.108 174.161 175.328 -0.098 0.000 1.073 96 H CA 0.096 56.084 56.048 -0.100 0.000 1.305 96 H CB 0.522 30.238 29.762 -0.077 0.000 1.404 96 H HN 0.480 nan 8.280 nan 0.000 0.459 97 Y N 3.972 124.212 120.300 -0.100 0.000 2.335 97 Y HA -0.028 4.522 4.550 -0.000 0.000 0.331 97 Y C 1.536 177.407 175.900 -0.048 0.000 1.094 97 Y CA 0.001 58.058 58.100 -0.072 0.000 1.253 97 Y CB 0.687 39.088 38.460 -0.099 0.000 1.203 97 Y HN 0.504 nan 8.280 nan 0.000 0.508 98 V N 3.374 123.431 119.914 0.238 0.000 2.242 98 V HA -0.459 3.661 4.120 -0.000 0.000 0.257 98 V C 2.063 178.215 176.094 0.095 0.000 1.073 98 V CA 2.654 65.037 62.300 0.138 0.000 1.058 98 V CB -0.474 31.429 31.823 0.133 0.000 0.664 98 V HN 0.977 nan 8.190 nan 0.000 0.451 99 D N -1.228 119.223 120.400 0.084 0.000 2.393 99 D HA -0.007 4.633 4.640 -0.000 0.000 0.220 99 D C 1.393 177.685 176.300 -0.014 0.000 0.974 99 D CA 1.341 55.343 54.000 0.005 0.000 0.931 99 D CB 0.090 40.850 40.800 -0.066 0.000 0.889 99 D HN 0.690 nan 8.370 nan 0.000 0.512 100 G N 1.015 109.813 108.800 -0.003 0.000 2.981 100 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.198 100 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.198 100 G C 0.093 174.937 174.900 -0.094 0.000 1.806 100 G CA 0.152 45.228 45.100 -0.040 0.000 1.374 100 G HN 0.458 nan 8.290 nan 0.000 0.555 101 E N 1.942 122.089 120.200 -0.089 0.000 2.455 101 E HA 0.467 4.817 4.350 -0.000 0.000 0.259 101 E C 0.041 176.588 176.600 -0.087 0.000 1.245 101 E CA 0.696 57.029 56.400 -0.111 0.000 1.013 101 E CB 0.503 30.139 29.700 -0.107 0.000 0.978 101 E HN 0.543 nan 8.360 nan 0.000 0.479 102 K N 0.352 120.684 120.400 -0.112 0.000 2.250 102 K HA 0.603 4.923 4.320 -0.000 0.000 0.261 102 K C -0.659 175.901 176.600 -0.066 0.000 1.047 102 K CA -0.744 55.493 56.287 -0.084 0.000 0.884 102 K CB 1.583 33.895 32.500 -0.313 0.000 1.476 102 K HN 0.344 nan 8.250 nan 0.000 0.445 103 R N 0.008 120.425 120.500 -0.138 0.000 2.710 103 R HA 0.311 4.651 4.340 -0.000 0.000 0.270 103 R C -1.466 174.670 176.300 -0.274 0.000 1.021 103 R CA -0.871 55.126 56.100 -0.172 0.000 0.889 103 R CB 1.217 31.532 30.300 0.024 0.000 1.243 103 R HN 0.454 nan 8.270 nan 0.000 0.464 104 Y N 1.805 122.096 120.300 -0.015 0.000 2.556 104 Y HA 0.311 4.861 4.550 -0.000 0.000 0.352 104 Y C 0.153 175.995 175.900 -0.097 0.000 1.006 104 Y CA -0.376 57.698 58.100 -0.042 0.000 1.277 104 Y CB 0.322 38.766 38.460 -0.026 0.000 1.136 104 Y HN 0.325 nan 8.280 nan 0.000 0.523 105 I N 5.013 125.570 120.570 -0.021 0.000 2.404 105 I HA 0.302 4.472 4.170 -0.000 0.000 0.293 105 I C 0.860 176.919 176.117 -0.097 0.000 0.992 105 I CA -0.870 60.374 61.300 -0.094 0.000 1.149 105 I CB 0.297 38.228 38.000 -0.115 0.000 1.315 105 I HN 0.533 nan 8.210 nan 0.000 0.446 106 I N 5.113 125.595 120.570 -0.146 0.000 4.865 106 I HA -0.368 3.802 4.170 -0.000 0.000 0.047 106 I C 0.944 177.007 176.117 -0.090 0.000 0.638 106 I CA 1.838 63.057 61.300 -0.135 0.000 0.451 106 I CB -2.006 35.915 38.000 -0.131 0.000 0.453 106 I HN 1.105 nan 8.210 nan 0.000 0.201 107 A N -1.900 120.865 122.820 -0.090 0.000 2.323 107 A HA 0.319 4.639 4.320 -0.000 0.000 0.223 107 A C -2.168 175.379 177.584 -0.062 0.000 2.888 107 A CA -0.368 51.630 52.037 -0.064 0.000 1.692 107 A CB -2.254 16.720 19.000 -0.044 0.000 0.175 107 A HN 0.544 nan 8.150 nan 0.000 0.646 108 P HA -0.031 nan 4.420 nan 0.000 0.273 108 P C 0.170 177.474 177.300 0.007 0.000 1.193 108 P CA 0.995 64.057 63.100 -0.064 0.000 0.777 108 P CB 0.268 31.991 31.700 0.039 0.000 0.803 109 D N 2.027 122.445 120.400 0.030 0.000 7.612 109 D HA -0.128 4.512 4.640 -0.000 0.000 0.171 109 D C 0.931 177.298 176.300 0.112 0.000 1.375 109 D CA 1.817 55.858 54.000 0.068 0.000 0.857 109 D CB -1.057 39.785 40.800 0.069 0.000 1.630 109 D HN 0.648 nan 8.370 nan 0.000 0.943 110 G N 3.999 112.908 108.800 0.183 0.000 2.089 110 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.250 110 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.250 110 G C 0.950 175.964 174.900 0.191 0.000 0.772 110 G CA -0.115 45.204 45.100 0.366 0.000 1.141 110 G HN 0.452 nan 8.290 nan 0.000 0.356 111 L N -0.119 121.120 121.223 0.027 0.000 2.615 111 L HA 0.466 4.806 4.340 -0.000 0.000 0.155 111 L C 1.134 177.923 176.870 -0.134 0.000 1.194 111 L CA 0.761 55.582 54.840 -0.032 0.000 1.826 111 L CB -0.548 41.478 42.059 -0.055 0.000 2.324 111 L HN 0.652 nan 8.230 nan 0.000 0.520 112 Q N -1.717 117.989 119.800 -0.156 0.000 2.443 112 Q HA 0.299 4.639 4.340 -0.000 0.000 0.258 112 Q C -1.176 174.721 176.000 -0.170 0.000 0.967 112 Q CA -0.451 55.222 55.803 -0.217 0.000 0.951 112 Q CB 2.361 31.003 28.738 -0.159 0.000 1.459 112 Q HN 0.242 nan 8.270 nan 0.000 0.415 113 V N 1.650 121.446 119.914 -0.197 0.000 2.832 113 V HA 0.066 4.186 4.120 -0.000 0.000 0.299 113 V C 1.558 177.580 176.094 -0.121 0.000 1.201 113 V CA 1.646 63.853 62.300 -0.156 0.000 1.325 113 V CB -0.518 31.213 31.823 -0.153 0.000 0.871 113 V HN 1.156 nan 8.190 nan 0.000 0.509 114 G N 2.397 111.129 108.800 -0.113 0.000 2.328 114 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.256 114 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.256 114 G C 0.335 175.190 174.900 -0.075 0.000 1.014 114 G CA 0.591 45.636 45.100 -0.092 0.000 0.620 114 G HN 1.363 nan 8.290 nan 0.000 0.530 115 Q N 0.935 120.690 119.800 -0.076 0.000 2.330 115 Q HA 0.466 4.806 4.340 -0.000 0.000 0.279 115 Q C 0.374 176.337 176.000 -0.061 0.000 1.024 115 Q CA 0.162 55.928 55.803 -0.060 0.000 0.900 115 Q CB 0.736 29.440 28.738 -0.057 0.000 1.221 115 Q HN 0.522 nan 8.270 nan 0.000 0.396 116 Q N 2.282 122.053 119.800 -0.049 0.000 2.260 116 Q HA 0.498 4.838 4.340 -0.000 0.000 0.242 116 Q C -1.392 174.576 176.000 -0.053 0.000 0.932 116 Q CA -0.554 55.217 55.803 -0.053 0.000 0.891 116 Q CB 1.566 30.282 28.738 -0.036 0.000 1.222 116 Q HN 0.632 nan 8.270 nan 0.000 0.453 117 V N 2.250 122.123 119.914 -0.069 0.000 3.204 117 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 117 V C -0.540 175.505 176.094 -0.082 0.000 1.328 117 V CA -0.521 61.740 62.300 -0.064 0.000 1.035 117 V CB 2.477 34.260 31.823 -0.067 0.000 1.095 117 V HN 0.810 nan 8.190 nan 0.000 0.442 118 V N -0.049 119.828 119.914 -0.061 0.000 3.870 118 V HA 1.110 5.230 4.120 -0.000 0.000 0.310 118 V C -0.257 175.813 176.094 -0.041 0.000 1.501 118 V CA -0.262 62.007 62.300 -0.052 0.000 0.934 118 V CB 1.142 32.959 31.823 -0.010 0.000 1.140 118 V HN 1.822 nan 8.190 nan 0.000 0.476 119 A N -1.770 121.044 122.820 -0.010 0.000 2.437 119 A HA 0.795 5.115 4.320 -0.000 0.000 0.296 119 A C -0.266 177.337 177.584 0.032 0.000 0.974 119 A CA 0.533 52.560 52.037 -0.017 0.000 0.592 119 A CB 0.393 19.380 19.000 -0.021 0.000 1.405 119 A HN 2.792 nan 8.150 nan 0.000 0.478 120 G N -1.237 107.574 108.800 0.019 0.000 2.408 120 G HA2 0.398 4.358 3.960 -0.000 0.000 0.682 120 G HA3 0.398 4.358 3.960 -0.000 0.000 0.682 120 G C -1.894 173.001 174.900 -0.008 0.000 1.303 120 G CA 0.298 45.452 45.100 0.090 0.000 0.966 120 G HN 1.135 nan 8.290 nan 0.000 0.560 121 P HA -0.227 nan 4.420 nan 0.000 0.224 121 P C 0.638 178.180 177.300 0.402 0.000 1.155 121 P CA 2.827 66.023 63.100 0.160 0.000 0.843 121 P CB -0.020 31.781 31.700 0.167 0.000 0.718 122 D N -6.720 113.832 120.400 0.254 0.000 3.899 122 D HA 0.044 4.684 4.640 -0.000 0.000 0.270 122 D C 0.107 176.533 176.300 0.210 0.000 0.842 122 D CA 0.331 54.604 54.000 0.455 0.000 0.782 122 D CB -1.185 39.820 40.800 0.341 0.000 1.750 122 D HN 0.158 nan 8.370 nan 0.000 0.244 123 A N 1.778 124.645 122.820 0.078 0.000 2.695 123 A HA 0.220 4.540 4.320 -0.000 0.000 0.230 123 A C -1.918 175.695 177.584 0.049 0.000 1.273 123 A CA 0.400 52.459 52.037 0.036 0.000 1.081 123 A CB -0.597 18.390 19.000 -0.023 0.000 1.054 123 A HN 0.337 nan 8.150 nan 0.000 0.515 124 P HA 0.177 nan 4.420 nan 0.000 0.280 124 P C 0.311 177.622 177.300 0.018 0.000 1.244 124 P CA -0.364 62.751 63.100 0.025 0.000 0.784 124 P CB 0.564 32.273 31.700 0.015 0.000 0.913 125 I N 1.192 121.776 120.570 0.024 0.000 3.441 125 I HA -0.082 4.088 4.170 -0.000 0.000 0.316 125 I C 1.364 177.487 176.117 0.009 0.000 1.214 125 I CA 0.854 62.165 61.300 0.017 0.000 1.226 125 I CB -1.701 36.312 38.000 0.022 0.000 0.993 125 I HN 0.500 nan 8.210 nan 0.000 0.563 126 Q N 2.535 122.339 119.800 0.006 0.000 2.300 126 Q HA 0.127 4.467 4.340 -0.000 0.000 0.262 126 Q C -0.160 175.841 176.000 0.002 0.000 1.109 126 Q CA -0.269 55.536 55.803 0.004 0.000 0.905 126 Q CB 0.775 29.513 28.738 -0.000 0.000 1.280 126 Q HN 0.190 nan 8.270 nan 0.000 0.426 127 V N 4.684 124.604 119.914 0.010 0.000 2.795 127 V HA -0.065 4.055 4.120 -0.000 0.000 0.298 127 V C 1.478 177.581 176.094 0.015 0.000 1.107 127 V CA 1.511 63.822 62.300 0.020 0.000 1.270 127 V CB -0.676 31.166 31.823 0.032 0.000 0.831 127 V HN 1.133 nan 8.190 nan 0.000 0.473 128 G N 3.532 112.344 108.800 0.020 0.000 2.909 128 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.198 128 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.198 128 G C 0.159 175.051 174.900 -0.013 0.000 1.124 128 G CA 0.010 45.116 45.100 0.010 0.000 0.796 128 G HN 0.683 nan 8.290 nan 0.000 0.489 129 N N 1.416 120.100 118.700 -0.027 0.000 2.235 129 N HA 0.572 5.312 4.740 -0.000 0.000 0.231 129 N C 0.312 175.784 175.510 -0.064 0.000 1.330 129 N CA 1.104 54.127 53.050 -0.046 0.000 0.898 129 N CB 0.500 38.964 38.487 -0.039 0.000 1.151 129 N HN 1.212 nan 8.380 nan 0.000 0.472 130 A N -0.771 121.992 122.820 -0.095 0.000 2.566 130 A HA 0.822 5.142 4.320 -0.000 0.000 0.292 130 A C -1.663 175.736 177.584 -0.307 0.000 1.112 130 A CA -0.326 51.615 52.037 -0.160 0.000 0.707 130 A CB 1.104 20.040 19.000 -0.107 0.000 1.302 130 A HN 0.388 nan 8.150 nan 0.000 0.409 131 L N -0.181 120.705 121.223 -0.561 0.000 2.838 131 L HA 0.611 4.951 4.340 -0.000 0.000 0.266 131 L C -2.713 173.356 176.870 -1.335 0.000 1.040 131 L CA -1.336 52.912 54.840 -0.986 0.000 0.906 131 L CB 2.533 44.224 42.059 -0.614 0.000 1.501 131 L HN 0.509 nan 8.230 nan 0.000 0.407 132 P HA 0.206 nan 4.420 nan 0.000 0.271 132 P C 1.088 178.267 177.300 -0.201 0.000 1.226 132 P CA -0.143 62.620 63.100 -0.562 0.000 0.765 132 P CB 0.491 32.108 31.700 -0.137 0.000 0.835 133 L N 3.283 124.487 121.223 -0.031 0.000 2.229 133 L HA -0.407 3.933 4.340 -0.000 0.000 0.250 133 L C 2.391 179.360 176.870 0.165 0.000 1.110 133 L CA 2.102 56.979 54.840 0.061 0.000 0.838 133 L CB -2.007 40.120 42.059 0.114 0.000 0.962 133 L HN 0.384 nan 8.230 nan 0.000 0.437 134 R N -0.599 120.035 120.500 0.224 0.000 2.506 134 R HA -0.290 4.050 4.340 -0.000 0.000 0.216 134 R C 1.711 178.152 176.300 0.235 0.000 0.900 134 R CA 2.594 58.842 56.100 0.247 0.000 0.778 134 R CB -1.499 28.999 30.300 0.330 0.000 0.885 134 R HN 0.322 nan 8.270 nan 0.000 0.408 135 F N 1.080 121.017 119.950 -0.022 0.000 2.773 135 F HA 0.126 4.653 4.527 -0.000 0.000 0.299 135 F C 0.807 176.588 175.800 -0.032 0.000 1.204 135 F CA -0.494 57.489 58.000 -0.029 0.000 1.454 135 F CB -0.722 38.247 39.000 -0.053 0.000 1.117 135 F HN -0.020 nan 8.300 nan 0.000 0.590 136 I N 4.103 124.765 120.570 0.155 0.000 2.845 136 I HA -0.098 4.072 4.170 -0.000 0.000 0.290 136 I C -1.467 174.681 176.117 0.051 0.000 1.202 136 I CA -0.710 60.638 61.300 0.079 0.000 1.406 136 I CB 0.180 38.220 38.000 0.067 0.000 1.383 136 I HN -0.111 nan 8.210 nan 0.000 0.549 137 P HA 0.091 nan 4.420 nan 0.000 0.235 137 P C -0.128 177.185 177.300 0.021 0.000 1.725 137 P CA -0.168 62.947 63.100 0.026 0.000 0.894 137 P CB -0.241 31.472 31.700 0.023 0.000 1.704 138 V N 0.717 120.646 119.914 0.025 0.000 3.527 138 V HA -0.213 3.907 4.120 -0.000 0.000 0.280 138 V C 1.717 177.822 176.094 0.020 0.000 1.401 138 V CA 1.855 64.169 62.300 0.024 0.000 1.419 138 V CB -1.831 30.005 31.823 0.022 0.000 0.830 138 V HN 0.750 nan 8.190 nan 0.000 0.367 139 G N 2.364 111.176 108.800 0.021 0.000 2.201 139 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.212 139 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.212 139 G C 0.179 175.090 174.900 0.018 0.000 0.994 139 G CA 0.436 45.547 45.100 0.018 0.000 0.644 139 G HN 1.390 nan 8.290 nan 0.000 0.508 140 T N -1.146 113.418 114.554 0.016 0.000 2.729 140 T HA 0.673 5.023 4.350 -0.000 0.000 0.298 140 T C 0.208 174.915 174.700 0.012 0.000 1.013 140 T CA 0.052 62.160 62.100 0.014 0.000 0.957 140 T CB 2.200 71.074 68.868 0.010 0.000 1.130 140 T HN 0.942 nan 8.240 nan 0.000 0.526 141 V N 0.693 120.613 119.914 0.010 0.000 2.709 141 V HA 0.724 4.844 4.120 -0.000 0.000 0.308 141 V C 0.087 176.165 176.094 -0.027 0.000 1.062 141 V CA -0.726 61.582 62.300 0.013 0.000 0.901 141 V CB 1.273 33.123 31.823 0.046 0.000 1.003 141 V HN 1.114 nan 8.190 nan 0.000 0.425 142 V N 0.614 120.482 119.914 -0.078 0.000 3.089 142 V HA 0.831 4.951 4.120 -0.000 0.000 0.312 142 V C -0.834 175.058 176.094 -0.336 0.000 1.433 142 V CA -0.557 61.526 62.300 -0.362 0.000 1.025 142 V CB 2.121 33.752 31.823 -0.319 0.000 1.077 142 V HN 1.142 nan 8.190 nan 0.000 0.478 143 H N -2.456 116.646 119.070 0.052 0.000 3.012 143 H HA 0.656 5.212 4.556 -0.000 0.000 0.258 143 H C 0.622 176.006 175.328 0.094 0.000 1.530 143 H CA -0.347 55.743 56.048 0.070 0.000 1.187 143 H CB 0.822 30.621 29.762 0.062 0.000 1.907 143 H HN 2.167 nan 8.280 nan 0.000 0.695 144 A N -0.468 122.534 122.820 0.304 0.000 4.029 144 A HA -0.260 4.060 4.320 -0.000 0.000 0.268 144 A C 0.791 178.519 177.584 0.239 0.000 0.943 144 A CA 1.063 53.271 52.037 0.284 0.000 1.137 144 A CB -2.558 16.602 19.000 0.268 0.000 1.074 144 A HN 0.828 nan 8.150 nan 0.000 0.854 145 V N 2.005 122.019 119.914 0.166 0.000 2.725 145 V HA 0.008 4.128 4.120 -0.000 0.000 0.283 145 V C 0.824 177.041 176.094 0.205 0.000 0.977 145 V CA 1.603 64.003 62.300 0.167 0.000 1.184 145 V CB -0.315 31.576 31.823 0.114 0.000 0.863 145 V HN 0.553 nan 8.190 nan 0.000 0.459 146 E N 6.360 126.726 120.200 0.275 0.000 2.046 146 E HA 0.329 4.679 4.350 -0.000 0.000 0.279 146 E C -0.006 176.724 176.600 0.217 0.000 0.989 146 E CA -0.562 55.996 56.400 0.262 0.000 0.798 146 E CB 0.751 30.675 29.700 0.373 0.000 1.086 146 E HN 0.690 nan 8.360 nan 0.000 0.399 147 L N 2.338 123.659 121.223 0.163 0.000 2.475 147 L HA 0.237 4.577 4.340 -0.000 0.000 0.212 147 L C 0.208 177.207 176.870 0.216 0.000 1.204 147 L CA -0.942 53.992 54.840 0.157 0.000 0.843 147 L CB -0.476 41.625 42.059 0.070 0.000 1.360 147 L HN 0.406 nan 8.230 nan 0.000 0.527 148 E N -1.456 119.000 120.200 0.426 0.000 1.839 148 E HA -0.182 4.168 4.350 -0.000 0.000 0.229 148 E C -2.361 174.280 176.600 0.068 0.000 1.512 148 E CA -0.094 56.522 56.400 0.360 0.000 0.767 148 E CB -1.694 28.137 29.700 0.219 0.000 0.942 148 E HN 0.373 nan 8.360 nan 0.000 0.301 149 P HA -0.208 nan 4.420 nan 0.000 0.272 149 P C 0.327 177.435 177.300 -0.319 0.000 1.210 149 P CA 0.395 63.365 63.100 -0.218 0.000 0.789 149 P CB 0.446 32.014 31.700 -0.221 0.000 0.849 150 K N -1.586 118.451 120.400 -0.606 0.000 3.571 150 K HA -0.253 4.067 4.320 -0.000 0.000 0.275 150 K C 0.182 176.615 176.600 -0.277 0.000 1.034 150 K CA 1.682 57.671 56.287 -0.497 0.000 1.116 150 K CB -1.103 31.211 32.500 -0.311 0.000 1.386 150 K HN 0.474 nan 8.250 nan 0.000 0.466 151 K N 1.591 121.889 120.400 -0.171 0.000 3.226 151 K HA 0.177 4.497 4.320 -0.000 0.000 0.268 151 K C 0.215 176.833 176.600 0.029 0.000 1.217 151 K CA 0.442 56.699 56.287 -0.050 0.000 1.242 151 K CB 0.502 32.997 32.500 -0.009 0.000 1.389 151 K HN 0.442 nan 8.250 nan 0.000 0.406 152 G N 1.380 110.231 108.800 0.086 0.000 3.344 152 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.677 152 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.677 152 G C 0.068 175.189 174.900 0.368 0.000 1.155 152 G CA -0.387 44.884 45.100 0.286 0.000 1.137 152 G HN 0.570 nan 8.290 nan 0.000 0.571 153 A N 2.145 125.320 122.820 0.592 0.000 2.616 153 A HA 0.399 4.719 4.320 -0.000 0.000 0.234 153 A C 1.105 178.895 177.584 0.343 0.000 1.024 153 A CA 1.623 53.965 52.037 0.508 0.000 0.758 153 A CB 0.044 19.334 19.000 0.483 0.000 0.939 153 A HN 1.953 nan 8.150 nan 0.000 0.510 154 K N 2.204 122.763 120.400 0.265 0.000 2.626 154 K HA 0.575 4.895 4.320 -0.000 0.000 0.223 154 K C -0.787 175.905 176.600 0.153 0.000 0.992 154 K CA -0.257 56.134 56.287 0.173 0.000 1.024 154 K CB 0.501 33.075 32.500 0.123 0.000 1.225 154 K HN 1.657 nan 8.250 nan 0.000 0.498 155 L N 0.297 121.619 121.223 0.166 0.000 2.412 155 L HA 0.035 4.375 4.340 -0.000 0.000 0.542 155 L C -1.204 175.784 176.870 0.196 0.000 1.061 155 L CA -0.064 54.865 54.840 0.148 0.000 1.211 155 L CB -1.046 41.087 42.059 0.123 0.000 1.854 155 L HN 0.550 nan 8.230 nan 0.000 0.613 156 A N 2.096 125.058 122.820 0.237 0.000 3.004 156 A HA 0.300 4.620 4.320 -0.000 0.000 0.254 156 A C 0.981 178.669 177.584 0.173 0.000 1.857 156 A CA -0.242 51.956 52.037 0.269 0.000 1.460 156 A CB -0.420 18.842 19.000 0.437 0.000 0.963 156 A HN 0.506 nan 8.150 nan 0.000 0.624 157 R N 0.812 121.402 120.500 0.150 0.000 2.976 157 R HA -0.045 4.295 4.340 -0.000 0.000 0.354 157 R C 1.274 177.620 176.300 0.076 0.000 0.794 157 R CA 0.680 56.844 56.100 0.107 0.000 1.085 157 R CB -1.379 28.988 30.300 0.112 0.000 0.896 157 R HN 0.645 nan 8.270 nan 0.000 0.393 158 A N 4.126 126.996 122.820 0.084 0.000 2.848 158 A HA -0.170 4.150 4.320 -0.000 0.000 0.181 158 A C 1.777 179.388 177.584 0.045 0.000 1.005 158 A CA 1.705 53.786 52.037 0.073 0.000 1.013 158 A CB -0.871 18.183 19.000 0.091 0.000 0.808 158 A HN 0.723 nan 8.150 nan 0.000 0.570 159 A N -0.570 122.290 122.820 0.067 0.000 2.255 159 A HA 0.356 4.676 4.320 -0.000 0.000 0.206 159 A C 1.639 179.246 177.584 0.037 0.000 1.193 159 A CA 0.974 53.044 52.037 0.056 0.000 0.794 159 A CB -1.469 17.590 19.000 0.098 0.000 0.794 159 A HN 1.468 nan 8.150 nan 0.000 0.481 160 G N 1.817 110.643 108.800 0.044 0.000 3.058 160 G HA2 0.083 4.043 3.960 -0.000 0.000 0.228 160 G HA3 0.083 4.043 3.960 -0.000 0.000 0.228 160 G C 0.727 175.662 174.900 0.058 0.000 0.914 160 G CA 0.603 45.734 45.100 0.052 0.000 1.822 160 G HN 0.775 nan 8.290 nan 0.000 0.567 161 T N -1.604 112.976 114.554 0.043 0.000 2.750 161 T HA 0.298 4.648 4.350 -0.000 0.000 0.277 161 T C 1.089 175.833 174.700 0.074 0.000 0.996 161 T CA 0.538 62.675 62.100 0.062 0.000 1.195 161 T CB 0.552 69.445 68.868 0.041 0.000 0.963 161 T HN 0.879 nan 8.240 nan 0.000 0.516 162 S N 0.789 116.551 115.700 0.104 0.000 2.210 162 S HA 0.242 4.712 4.470 -0.000 0.000 0.182 162 S C 0.706 175.350 174.600 0.073 0.000 0.786 162 S CA -0.162 58.083 58.200 0.076 0.000 1.744 162 S CB -0.756 62.481 63.200 0.062 0.000 1.206 162 S HN 1.408 nan 8.310 nan 0.000 0.528 163 A N 2.629 125.503 122.820 0.089 0.000 2.639 163 A HA 0.428 4.748 4.320 -0.000 0.000 0.295 163 A C 0.366 177.973 177.584 0.038 0.000 1.443 163 A CA 0.248 52.319 52.037 0.056 0.000 1.117 163 A CB -0.239 18.780 19.000 0.031 0.000 1.098 163 A HN 0.462 nan 8.150 nan 0.000 0.552 164 Q N 3.132 122.954 119.800 0.037 0.000 2.390 164 Q HA 0.308 4.648 4.340 -0.000 0.000 0.249 164 Q C -0.710 175.306 176.000 0.028 0.000 0.996 164 Q CA -0.664 55.157 55.803 0.030 0.000 0.899 164 Q CB 0.363 29.117 28.738 0.028 0.000 1.216 164 Q HN 0.599 nan 8.270 nan 0.000 0.465 165 I N 3.445 124.030 120.570 0.024 0.000 2.872 165 I HA -0.141 4.029 4.170 -0.000 0.000 0.291 165 I C 0.277 176.411 176.117 0.028 0.000 1.216 165 I CA 1.011 62.328 61.300 0.028 0.000 1.424 165 I CB 0.368 38.384 38.000 0.026 0.000 1.351 165 I HN 0.522 nan 8.210 nan 0.000 0.592 166 Q N 4.208 124.027 119.800 0.032 0.000 2.483 166 Q HA 0.545 4.885 4.340 -0.000 0.000 0.245 166 Q C -0.305 175.715 176.000 0.033 0.000 0.902 166 Q CA 0.139 55.959 55.803 0.029 0.000 0.767 166 Q CB 1.248 30.004 28.738 0.029 0.000 1.341 166 Q HN 1.022 nan 8.270 nan 0.000 0.453 167 G N 2.706 111.524 108.800 0.030 0.000 2.977 167 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.308 167 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.308 167 G C -0.792 174.134 174.900 0.042 0.000 1.491 167 G CA -0.057 45.062 45.100 0.031 0.000 0.971 167 G HN 0.683 nan 8.290 nan 0.000 0.557 168 R N -0.072 120.453 120.500 0.042 0.000 2.750 168 R HA 0.620 4.960 4.340 -0.000 0.000 0.281 168 R C -1.059 175.276 176.300 0.057 0.000 0.972 168 R CA -0.759 55.375 56.100 0.057 0.000 0.912 168 R CB 1.757 32.088 30.300 0.053 0.000 1.187 168 R HN 0.740 nan 8.270 nan 0.000 0.464 169 E N 1.929 122.178 120.200 0.081 0.000 2.287 169 E HA 0.397 4.747 4.350 -0.000 0.000 0.274 169 E C 0.032 176.703 176.600 0.117 0.000 0.896 169 E CA 0.192 56.641 56.400 0.082 0.000 0.788 169 E CB 1.404 31.147 29.700 0.071 0.000 1.244 169 E HN 0.762 nan 8.360 nan 0.000 0.408 170 G N 4.650 113.503 108.800 0.087 0.000 2.634 170 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.309 170 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.309 170 G C 0.305 175.252 174.900 0.079 0.000 1.265 170 G CA 0.559 45.713 45.100 0.089 0.000 0.998 170 G HN 0.625 nan 8.290 nan 0.000 0.551 171 D N 0.416 120.847 120.400 0.053 0.000 2.336 171 D HA 0.407 5.047 4.640 -0.000 0.000 0.228 171 D C -0.171 176.060 176.300 -0.115 0.000 1.120 171 D CA 0.479 54.447 54.000 -0.052 0.000 0.839 171 D CB 0.061 40.775 40.800 -0.144 0.000 0.932 171 D HN 0.376 nan 8.370 nan 0.000 0.509 172 Y N -0.297 120.050 120.300 0.077 0.000 2.373 172 Y HA 0.386 4.936 4.550 -0.000 0.000 0.336 172 Y C 0.011 175.935 175.900 0.041 0.000 0.979 172 Y CA -1.212 56.918 58.100 0.050 0.000 1.080 172 Y CB 1.537 40.008 38.460 0.018 0.000 1.190 172 Y HN -0.303 nan 8.280 nan 0.000 0.446 173 V N 4.145 124.191 119.914 0.220 0.000 3.134 173 V HA 0.409 4.529 4.120 -0.000 0.000 0.313 173 V C -0.259 175.904 176.094 0.114 0.000 1.069 173 V CA -0.820 61.562 62.300 0.136 0.000 1.048 173 V CB 1.495 33.383 31.823 0.110 0.000 1.119 173 V HN 0.448 nan 8.190 nan 0.000 0.461 174 I N 2.955 123.571 120.570 0.077 0.000 2.412 174 I HA 0.517 4.687 4.170 -0.000 0.000 0.296 174 I C -0.465 175.681 176.117 0.048 0.000 0.987 174 I CA -0.166 61.167 61.300 0.055 0.000 1.180 174 I CB 1.511 39.539 38.000 0.047 0.000 1.340 174 I HN 0.306 nan 8.210 nan 0.000 0.455 175 L N 5.817 127.065 121.223 0.042 0.000 2.422 175 L HA 0.545 4.885 4.340 -0.000 0.000 0.264 175 L C -0.791 176.099 176.870 0.033 0.000 0.984 175 L CA -0.728 54.135 54.840 0.039 0.000 0.819 175 L CB 1.986 44.071 42.059 0.042 0.000 1.330 175 L HN 0.704 nan 8.230 nan 0.000 0.410 176 R N 4.662 125.181 120.500 0.032 0.000 2.205 176 R HA 0.489 4.829 4.340 -0.000 0.000 0.342 176 R C -0.802 175.518 176.300 0.033 0.000 1.058 176 R CA -0.657 55.460 56.100 0.029 0.000 0.904 176 R CB 0.348 30.664 30.300 0.027 0.000 1.089 176 R HN 0.532 nan 8.270 nan 0.000 0.471 177 L N 4.635 125.876 121.223 0.030 0.000 2.421 177 L HA 0.587 4.927 4.340 -0.000 0.000 0.263 177 L C -1.635 175.255 176.870 0.032 0.000 1.122 177 L CA -1.844 53.017 54.840 0.036 0.000 0.804 177 L CB -0.187 41.889 42.059 0.029 0.000 1.150 177 L HN 0.403 nan 8.230 nan 0.000 0.457 178 P HA -0.312 nan 4.420 nan 0.000 0.228 178 P C 1.225 178.537 177.300 0.020 0.000 0.821 178 P CA 2.273 65.394 63.100 0.034 0.000 1.093 178 P CB -0.377 31.348 31.700 0.040 0.000 0.688 179 S N -0.856 114.852 115.700 0.014 0.000 2.508 179 S HA -0.203 4.267 4.470 -0.000 0.000 0.276 179 S C 1.552 176.152 174.600 0.000 0.000 1.154 179 S CA 2.070 60.272 58.200 0.003 0.000 1.079 179 S CB -1.663 61.536 63.200 -0.002 0.000 0.922 179 S HN 0.962 nan 8.310 nan 0.000 0.469 180 G N 0.148 108.950 108.800 0.004 0.000 2.455 180 G HA2 0.070 4.030 3.960 -0.000 0.000 0.169 180 G HA3 0.070 4.030 3.960 -0.000 0.000 0.169 180 G C -0.603 174.297 174.900 0.001 0.000 1.074 180 G CA -0.143 44.960 45.100 0.004 0.000 0.796 180 G HN 0.374 nan 8.290 nan 0.000 0.489 181 E N -1.115 119.086 120.200 0.002 0.000 2.433 181 E HA 0.872 5.222 4.350 -0.000 0.000 0.273 181 E C -0.494 176.112 176.600 0.010 0.000 0.950 181 E CA -0.706 55.691 56.400 -0.004 0.000 0.796 181 E CB 1.766 31.451 29.700 -0.026 0.000 1.330 181 E HN 0.278 nan 8.360 nan 0.000 0.455 182 L N 1.320 122.553 121.223 0.017 0.000 2.446 182 L HA 0.559 4.899 4.340 -0.000 0.000 0.268 182 L C -0.126 176.762 176.870 0.029 0.000 0.975 182 L CA -0.404 54.454 54.840 0.030 0.000 0.848 182 L CB 1.677 43.763 42.059 0.044 0.000 1.225 182 L HN 0.294 nan 8.230 nan 0.000 0.410 183 R N 2.455 122.962 120.500 0.011 0.000 2.867 183 R HA 0.668 5.008 4.340 -0.000 0.000 0.227 183 R C -0.903 175.386 176.300 -0.018 0.000 1.372 183 R CA -0.765 55.328 56.100 -0.012 0.000 1.083 183 R CB 1.306 31.587 30.300 -0.030 0.000 1.596 183 R HN 0.402 nan 8.270 nan 0.000 0.522 184 K N 0.267 120.617 120.400 -0.083 0.000 2.371 184 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 184 K C -1.643 174.931 176.600 -0.043 0.000 0.934 184 K CA -0.871 55.363 56.287 -0.089 0.000 0.798 184 K CB 2.622 34.964 32.500 -0.264 0.000 1.204 184 K HN 0.192 nan 8.250 nan 0.000 0.427 185 V N 2.541 122.562 119.914 0.178 0.000 2.686 185 V HA 0.165 4.285 4.120 -0.000 0.000 0.306 185 V C -1.136 175.128 176.094 0.282 0.000 1.065 185 V CA -1.153 61.258 62.300 0.185 0.000 0.894 185 V CB 1.651 33.539 31.823 0.107 0.000 1.004 185 V HN 0.814 nan 8.190 nan 0.000 0.424 186 H N 2.566 121.772 119.070 0.227 0.000 3.046 186 H HA 0.274 4.830 4.556 -0.000 0.000 0.303 186 H C 1.468 176.801 175.328 0.008 0.000 1.002 186 H CA 0.164 56.107 56.048 -0.175 0.000 1.460 186 H CB 0.129 29.648 29.762 -0.406 0.000 1.493 186 H HN 0.752 nan 8.280 nan 0.000 0.559 187 G N 3.193 112.080 108.800 0.144 0.000 2.596 187 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.223 187 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.223 187 G C 1.195 176.208 174.900 0.187 0.000 1.120 187 G CA 1.280 46.475 45.100 0.158 0.000 0.752 187 G HN 0.689 nan 8.290 nan 0.000 0.596 188 E N -0.036 120.263 120.200 0.164 0.000 2.267 188 E HA -0.026 4.324 4.350 -0.000 0.000 0.197 188 E C 1.855 178.609 176.600 0.256 0.000 0.998 188 E CA 0.551 57.056 56.400 0.175 0.000 0.830 188 E CB -0.882 28.859 29.700 0.068 0.000 0.751 188 E HN 0.512 nan 8.360 nan 0.000 0.491 189 C N 0.277 119.736 119.300 0.264 0.000 2.876 189 C HA 0.111 4.571 4.460 -0.000 0.000 0.284 189 C C 0.525 175.834 174.990 0.532 0.000 1.458 189 C CA -0.292 58.923 59.018 0.329 0.000 2.113 189 C CB -0.406 27.515 27.740 0.301 0.000 2.154 189 C HN 0.248 nan 8.230 nan 0.000 0.694 190 Y N -0.752 119.692 120.300 0.240 0.000 2.545 190 Y HA 0.617 5.167 4.550 -0.000 0.000 0.348 190 Y C 0.221 176.219 175.900 0.162 0.000 1.002 190 Y CA -0.602 57.655 58.100 0.261 0.000 1.039 190 Y CB 1.431 40.228 38.460 0.561 0.000 1.271 190 Y HN 0.864 nan 8.280 nan 0.000 0.467 191 A N 1.129 123.975 122.820 0.043 0.000 2.515 191 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 191 A C -1.094 176.403 177.584 -0.146 0.000 1.059 191 A CA -0.731 51.281 52.037 -0.041 0.000 0.698 191 A CB 1.191 20.134 19.000 -0.094 0.000 1.289 191 A HN 0.571 nan 8.150 nan 0.000 0.404 192 T N 1.460 115.879 114.554 -0.225 0.000 2.837 192 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 192 T C 0.456 174.882 174.700 -0.456 0.000 0.984 192 T CA -0.241 61.746 62.100 -0.189 0.000 1.049 192 T CB 1.072 70.009 68.868 0.114 0.000 0.947 192 T HN 0.527 nan 8.240 nan 0.000 0.472 193 V N 3.434 123.249 119.914 -0.164 0.000 2.999 193 V HA 0.386 4.506 4.120 -0.000 0.000 0.307 193 V C 1.619 177.753 176.094 0.065 0.000 1.084 193 V CA 1.320 63.569 62.300 -0.086 0.000 1.155 193 V CB -0.008 31.800 31.823 -0.025 0.000 0.975 193 V HN 1.251 nan 8.190 nan 0.000 0.490 194 G N 2.584 111.417 108.800 0.056 0.000 2.591 194 G HA2 0.016 3.976 3.960 -0.000 0.000 0.298 194 G HA3 0.016 3.976 3.960 -0.000 0.000 0.298 194 G C 0.326 175.380 174.900 0.256 0.000 1.195 194 G CA 0.517 45.695 45.100 0.130 0.000 0.989 194 G HN 1.795 nan 8.290 nan 0.000 0.551 195 A N -3.479 119.504 122.820 0.272 0.000 3.069 195 A HA 0.861 5.181 4.320 -0.000 0.000 0.173 195 A C 1.278 178.800 177.584 -0.104 0.000 0.939 195 A CA 1.314 53.482 52.037 0.218 0.000 1.472 195 A CB -0.196 18.880 19.000 0.128 0.000 2.157 195 A HN 1.662 nan 8.150 nan 0.000 0.821 196 V N -1.232 118.647 119.914 -0.059 0.000 3.324 196 V HA 0.569 4.689 4.120 -0.000 0.000 0.192 196 V C 1.718 177.799 176.094 -0.021 0.000 1.223 196 V CA 1.249 63.496 62.300 -0.089 0.000 1.400 196 V CB 0.346 32.148 31.823 -0.036 0.000 1.277 196 V HN 1.905 nan 8.190 nan 0.000 0.486 197 G N 0.126 108.946 108.800 0.034 0.000 3.288 197 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.219 197 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.219 197 G C -0.406 174.572 174.900 0.129 0.000 0.944 197 G CA 0.266 45.418 45.100 0.088 0.000 0.854 197 G HN 0.529 nan 8.290 nan 0.000 0.632 198 N N -0.333 118.431 118.700 0.106 0.000 2.277 198 N HA 0.815 5.555 4.740 -0.000 0.000 0.286 198 N C 0.313 175.857 175.510 0.056 0.000 1.140 198 N CA 0.478 53.620 53.050 0.154 0.000 0.799 198 N CB 1.942 40.556 38.487 0.211 0.000 1.596 198 N HN 0.718 nan 8.380 nan 0.000 0.473 199 A N 1.708 124.505 122.820 -0.039 0.000 1.586 199 A HA 0.083 4.403 4.320 -0.000 0.000 0.194 199 A C 0.810 178.256 177.584 -0.230 0.000 1.991 199 A CA 0.256 52.240 52.037 -0.088 0.000 1.590 199 A CB -0.250 18.704 19.000 -0.077 0.000 1.564 199 A HN 0.589 nan 8.150 nan 0.000 0.295 200 D N 0.534 120.653 120.400 -0.467 0.000 2.116 200 D HA -0.261 4.379 4.640 -0.000 0.000 0.193 200 D C 1.548 177.477 176.300 -0.617 0.000 0.998 200 D CA 2.105 55.698 54.000 -0.678 0.000 0.836 200 D CB -0.581 39.479 40.800 -1.233 0.000 0.951 200 D HN 0.725 nan 8.370 nan 0.000 0.449 201 H N 1.874 120.486 119.070 -0.762 0.000 2.321 201 H HA -0.161 4.395 4.556 -0.000 0.000 0.295 201 H C 1.769 177.070 175.328 -0.045 0.000 1.102 201 H CA 2.314 58.318 56.048 -0.073 0.000 1.266 201 H CB 0.041 29.971 29.762 0.279 0.000 1.363 201 H HN -0.133 nan 8.280 nan 0.000 0.492 202 K N 0.625 120.869 120.400 -0.260 0.000 2.074 202 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 202 K C 2.221 178.670 176.600 -0.252 0.000 1.048 202 K CA 1.718 57.857 56.287 -0.246 0.000 0.926 202 K CB -0.532 31.913 32.500 -0.092 0.000 0.713 202 K HN 0.551 nan 8.250 nan 0.000 0.444 203 N N -0.055 118.512 118.700 -0.222 0.000 2.043 203 N HA -0.149 4.591 4.740 -0.000 0.000 0.193 203 N C 0.715 176.128 175.510 -0.163 0.000 1.037 203 N CA 0.728 53.676 53.050 -0.171 0.000 0.851 203 N CB -0.158 38.236 38.487 -0.156 0.000 1.027 203 N HN 0.028 nan 8.380 nan 0.000 0.422 204 I N -0.328 120.139 120.570 -0.171 0.000 5.504 204 I HA -0.367 3.803 4.170 -0.000 0.000 0.128 204 I C -0.183 175.913 176.117 -0.035 0.000 1.242 204 I CA 1.202 62.446 61.300 -0.094 0.000 2.596 204 I CB -0.058 37.838 38.000 -0.175 0.000 2.176 204 I HN 0.027 nan 8.210 nan 0.000 0.313 205 V N 3.764 123.683 119.914 0.008 0.000 5.650 205 V HA 0.126 4.246 4.120 -0.000 0.000 0.365 205 V C 0.408 176.546 176.094 0.073 0.000 1.221 205 V CA -0.122 62.202 62.300 0.041 0.000 2.052 205 V CB -0.352 31.501 31.823 0.049 0.000 0.128 205 V HN 1.039 nan 8.190 nan 0.000 0.459 206 L N 1.488 122.746 121.223 0.059 0.000 1.998 206 L HA 0.389 4.729 4.340 -0.000 0.000 0.244 206 L C 1.351 178.253 176.870 0.054 0.000 1.083 206 L CA 2.654 57.529 54.840 0.059 0.000 0.866 206 L CB -1.931 40.157 42.059 0.049 0.000 0.918 206 L HN 1.104 nan 8.230 nan 0.000 0.426 207 G N -1.066 107.757 108.800 0.038 0.000 2.570 207 G HA2 0.007 3.967 3.960 -0.000 0.000 0.072 207 G HA3 0.007 3.967 3.960 -0.000 0.000 0.072 207 G C -0.736 174.154 174.900 -0.018 0.000 1.030 207 G CA -0.012 45.086 45.100 -0.004 0.000 1.277 207 G HN 0.509 nan 8.290 nan 0.000 0.559 208 K N 2.232 122.602 120.400 -0.049 0.000 2.255 208 K HA 0.403 4.723 4.320 -0.000 0.000 0.269 208 K C 1.501 178.103 176.600 0.003 0.000 1.158 208 K CA 1.043 57.307 56.287 -0.037 0.000 1.155 208 K CB -0.079 32.393 32.500 -0.046 0.000 0.889 208 K HN 0.954 nan 8.250 nan 0.000 0.440 209 A N 4.548 127.379 122.820 0.019 0.000 2.714 209 A HA -0.356 3.964 4.320 -0.000 0.000 0.243 209 A C 1.984 179.616 177.584 0.080 0.000 1.409 209 A CA 2.374 54.440 52.037 0.049 0.000 1.062 209 A CB -1.975 17.053 19.000 0.047 0.000 0.547 209 A HN 0.916 nan 8.150 nan 0.000 0.459 210 G N -1.426 107.423 108.800 0.083 0.000 2.764 210 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.219 210 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.219 210 G C 1.465 176.419 174.900 0.089 0.000 1.259 210 G CA 1.982 47.149 45.100 0.110 0.000 0.793 210 G HN 0.707 nan 8.290 nan 0.000 0.633 211 R N 0.157 120.649 120.500 -0.013 0.000 2.261 211 R HA -0.217 4.123 4.340 -0.000 0.000 0.241 211 R C 2.822 179.174 176.300 0.086 0.000 1.113 211 R CA 1.975 58.075 56.100 -0.000 0.000 0.908 211 R CB -1.586 28.705 30.300 -0.016 0.000 0.938 211 R HN 0.431 nan 8.270 nan 0.000 0.427 212 S N -0.061 115.683 115.700 0.073 0.000 2.325 212 S HA -0.117 4.353 4.470 -0.000 0.000 0.213 212 S C 1.936 176.584 174.600 0.080 0.000 1.031 212 S CA 1.516 59.758 58.200 0.069 0.000 0.984 212 S CB -0.132 63.096 63.200 0.046 0.000 0.939 212 S HN 0.477 nan 8.310 nan 0.000 0.438 213 R N -0.493 120.063 120.500 0.093 0.000 2.178 213 R HA -0.213 4.127 4.340 -0.000 0.000 0.257 213 R C 1.929 178.232 176.300 0.006 0.000 1.163 213 R CA 1.887 58.018 56.100 0.051 0.000 0.981 213 R CB -0.857 29.487 30.300 0.074 0.000 0.878 213 R HN 0.418 nan 8.270 nan 0.000 0.454 214 W N 1.291 122.522 121.300 -0.114 0.000 2.360 214 W HA 0.050 4.710 4.660 0.000 0.000 0.323 214 W C 2.297 178.486 176.519 -0.551 0.000 1.181 214 W CA 1.089 58.356 57.345 -0.129 0.000 1.261 214 W CB -0.960 28.544 29.460 0.073 0.000 1.195 214 W HN -0.099 nan 8.180 nan 0.000 0.454 215 L N 0.341 121.626 121.223 0.103 0.000 2.151 215 L HA -0.316 4.024 4.340 -0.000 0.000 0.219 215 L C 2.456 179.104 176.870 -0.371 0.000 1.083 215 L CA 1.801 56.642 54.840 0.001 0.000 0.782 215 L CB -1.390 40.728 42.059 0.098 0.000 0.891 215 L HN 0.246 nan 8.230 nan 0.000 0.439 216 G N -1.901 106.700 108.800 -0.332 0.000 2.434 216 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.214 216 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.214 216 G C 1.341 175.995 174.900 -0.410 0.000 1.202 216 G CA 1.299 46.254 45.100 -0.241 0.000 0.788 216 G HN 0.334 nan 8.290 nan 0.000 0.539 217 R N -2.479 117.657 120.500 -0.606 0.000 3.659 217 R HA 0.101 4.441 4.340 -0.000 0.000 0.094 217 R C -0.782 175.364 176.300 -0.257 0.000 0.592 217 R CA -0.598 55.306 56.100 -0.328 0.000 0.338 217 R CB -0.564 29.691 30.300 -0.075 0.000 1.091 217 R HN 0.019 nan 8.270 nan 0.000 0.322 218 R N 1.958 122.340 120.500 -0.197 0.000 2.478 218 R HA 0.068 4.408 4.340 -0.000 0.000 0.281 218 R C -1.777 174.270 176.300 -0.423 0.000 0.939 218 R CA 0.042 55.981 56.100 -0.268 0.000 1.120 218 R CB -0.229 29.980 30.300 -0.151 0.000 0.885 218 R HN 0.574 nan 8.270 nan 0.000 0.415 219 P HA 0.202 nan 4.420 nan 0.000 0.326 219 P C -0.520 176.412 177.300 -0.613 0.000 1.387 219 P CA 0.216 62.847 63.100 -0.780 0.000 1.274 219 P CB 0.969 31.792 31.700 -1.463 0.000 1.635 220 H N -0.457 118.611 119.070 -0.003 0.000 4.047 220 H HA 0.525 5.081 4.556 -0.000 0.000 0.380 220 H C -0.109 175.228 175.328 0.016 0.000 1.508 220 H CA -0.814 55.270 56.048 0.061 0.000 1.245 220 H CB 0.444 30.274 29.762 0.112 0.000 0.942 220 H HN -0.393 nan 8.280 nan 0.000 0.775 221 V N 0.641 120.699 119.914 0.241 0.000 3.144 221 V HA -0.158 3.962 4.120 -0.000 0.000 0.452 221 V C -0.811 175.331 176.094 0.081 0.000 0.682 221 V CA -0.112 62.207 62.300 0.033 0.000 1.986 221 V CB -0.936 30.647 31.823 -0.399 0.000 2.461 221 V HN 0.742 nan 8.190 nan 0.000 0.493 222 R N 3.046 123.645 120.500 0.165 0.000 2.721 222 R HA 0.548 4.888 4.340 -0.000 0.000 0.272 222 R C 0.481 176.862 176.300 0.134 0.000 1.721 222 R CA 0.267 56.439 56.100 0.120 0.000 1.325 222 R CB 1.916 32.284 30.300 0.114 0.000 1.271 222 R HN 1.091 nan 8.270 nan 0.000 0.556 223 G N 0.518 109.363 108.800 0.075 0.000 2.614 223 G HA2 0.334 4.294 3.960 -0.000 0.000 0.239 223 G HA3 0.334 4.294 3.960 -0.000 0.000 0.239 223 G C 0.865 175.535 174.900 -0.383 0.000 1.240 223 G CA 0.201 45.297 45.100 -0.007 0.000 0.842 223 G HN 0.808 nan 8.290 nan 0.000 0.584 224 A N -0.616 121.549 122.820 -1.091 0.000 2.767 224 A HA 0.049 4.369 4.320 -0.000 0.000 0.282 224 A C 1.595 178.831 177.584 -0.581 0.000 1.416 224 A CA 1.505 52.907 52.037 -1.058 0.000 0.932 224 A CB -1.912 16.724 19.000 -0.608 0.000 0.979 224 A HN 2.671 nan 8.150 nan 0.000 0.616 225 A N -0.774 121.557 122.820 -0.816 0.000 2.609 225 A HA 0.347 4.667 4.320 -0.000 0.000 0.235 225 A C 1.073 178.322 177.584 -0.558 0.000 1.092 225 A CA 1.027 52.617 52.037 -0.745 0.000 0.780 225 A CB 0.010 18.438 19.000 -0.953 0.000 1.031 225 A HN 0.956 nan 8.150 nan 0.000 0.515 226 M N 0.594 120.037 119.600 -0.262 0.000 2.131 226 M HA 0.024 4.504 4.480 -0.000 0.000 0.283 226 M C 0.886 177.150 176.300 -0.060 0.000 1.225 226 M CA 0.789 56.019 55.300 -0.116 0.000 1.153 226 M CB -0.894 31.675 32.600 -0.051 0.000 1.380 226 M HN 0.876 nan 8.290 nan 0.000 0.458 227 N N 0.264 118.974 118.700 0.017 0.000 2.667 227 N HA -0.139 4.601 4.740 -0.000 0.000 0.263 227 N C -2.347 173.278 175.510 0.192 0.000 1.038 227 N CA -0.054 53.045 53.050 0.082 0.000 0.749 227 N CB -1.266 37.269 38.487 0.081 0.000 0.892 227 N HN 0.423 nan 8.380 nan 0.000 0.546 228 P HA 0.024 nan 4.420 nan 0.000 0.218 228 P C 1.025 178.426 177.300 0.169 0.000 1.793 228 P CA -0.070 63.181 63.100 0.252 0.000 0.941 228 P CB 0.720 32.522 31.700 0.171 0.000 1.919 229 V N 0.764 120.769 119.914 0.150 0.000 2.469 229 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 229 V C 0.735 176.857 176.094 0.047 0.000 1.064 229 V CA 2.617 64.961 62.300 0.073 0.000 1.066 229 V CB -0.445 31.410 31.823 0.054 0.000 0.667 229 V HN 0.226 nan 8.190 nan 0.000 0.461 230 D N -2.934 117.502 120.400 0.061 0.000 3.001 230 D HA 0.168 4.808 4.640 -0.000 0.000 0.183 230 D C 0.205 176.565 176.300 0.101 0.000 1.502 230 D CA -0.107 53.903 54.000 0.017 0.000 1.490 230 D CB -0.294 40.471 40.800 -0.059 0.000 1.274 230 D HN 0.286 nan 8.370 nan 0.000 0.269 231 H N 2.623 121.759 119.070 0.110 0.000 1.499 231 H HA -0.114 4.442 4.556 -0.000 0.000 0.315 231 H C -1.674 173.822 175.328 0.281 0.000 0.736 231 H CA 0.430 56.638 56.048 0.266 0.000 1.074 231 H CB -0.588 29.329 29.762 0.258 0.000 1.422 231 H HN 0.150 nan 8.280 nan 0.000 0.224 232 P HA -0.351 nan 4.420 nan 0.000 0.225 232 P C 0.752 177.983 177.300 -0.116 0.000 0.859 232 P CA 2.653 65.625 63.100 -0.212 0.000 1.075 232 P CB -0.084 31.281 31.700 -0.557 0.000 0.699 233 H N -1.422 117.691 119.070 0.073 0.000 1.900 233 H HA 0.344 4.900 4.556 -0.000 0.000 0.356 233 H C 1.376 176.757 175.328 0.088 0.000 2.263 233 H CA 0.368 56.481 56.048 0.107 0.000 1.313 233 H CB -1.222 28.683 29.762 0.238 0.000 1.556 233 H HN 0.293 nan 8.280 nan 0.000 0.440 234 G N -2.833 106.127 108.800 0.267 0.000 2.820 234 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 234 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 234 G C -0.223 174.724 174.900 0.079 0.000 1.323 234 G CA -0.361 44.823 45.100 0.140 0.000 1.055 234 G HN 0.833 nan 8.290 nan 0.000 0.520 235 G N -2.997 105.831 108.800 0.048 0.000 2.494 235 G HA2 0.551 4.511 3.960 -0.000 0.000 0.308 235 G HA3 0.551 4.511 3.960 -0.000 0.000 0.308 235 G C 0.410 175.320 174.900 0.016 0.000 1.263 235 G CA 0.576 45.682 45.100 0.010 0.000 0.840 235 G HN 2.083 nan 8.290 nan 0.000 0.479 236 G N -0.641 108.163 108.800 0.007 0.000 2.295 236 G HA2 0.214 4.174 3.960 -0.000 0.000 0.287 236 G HA3 0.214 4.174 3.960 -0.000 0.000 0.287 236 G C 0.142 175.048 174.900 0.010 0.000 1.055 236 G CA 1.584 46.690 45.100 0.011 0.000 0.922 236 G HN 1.050 nan 8.290 nan 0.000 0.503 237 E N -3.015 117.188 120.200 0.004 0.000 1.645 237 E HA 0.362 4.712 4.350 -0.000 0.000 0.217 237 E C 1.066 177.666 176.600 -0.001 0.000 1.928 237 E CA 0.149 56.552 56.400 0.005 0.000 1.124 237 E CB -0.613 29.094 29.700 0.012 0.000 1.373 237 E HN 0.733 nan 8.360 nan 0.000 0.636 238 G N 0.107 108.909 108.800 0.003 0.000 2.529 238 G HA2 0.196 4.156 3.960 -0.000 0.000 0.220 238 G HA3 0.196 4.156 3.960 -0.000 0.000 0.220 238 G C -0.694 174.210 174.900 0.006 0.000 1.976 238 G CA -0.048 45.052 45.100 -0.000 0.000 0.789 238 G HN 0.210 nan 8.290 nan 0.000 0.695 239 R N 1.316 121.823 120.500 0.013 0.000 3.506 239 R HA 0.072 4.412 4.340 -0.000 0.000 0.162 239 R C 0.501 176.823 176.300 0.037 0.000 0.702 239 R CA 0.234 56.347 56.100 0.022 0.000 0.882 239 R CB -1.258 29.057 30.300 0.024 0.000 1.058 239 R HN 0.593 nan 8.270 nan 0.000 0.311 240 A N 6.067 128.913 122.820 0.042 0.000 2.561 240 A HA 0.219 4.539 4.320 -0.000 0.000 0.251 240 A C -1.128 176.521 177.584 0.109 0.000 1.062 240 A CA -0.903 51.178 52.037 0.073 0.000 0.761 240 A CB -0.440 18.599 19.000 0.065 0.000 0.986 240 A HN 0.591 nan 8.150 nan 0.000 0.510 241 P HA -0.006 nan 4.420 nan 0.000 0.277 241 P C 0.977 178.381 177.300 0.174 0.000 1.309 241 P CA 0.392 63.590 63.100 0.163 0.000 0.908 241 P CB 0.266 32.098 31.700 0.220 0.000 1.178 242 R N -2.075 118.515 120.500 0.149 0.000 2.977 242 R HA 0.234 4.574 4.340 -0.000 0.000 0.161 242 R C 2.175 178.554 176.300 0.132 0.000 0.805 242 R CA 0.404 56.589 56.100 0.141 0.000 1.044 242 R CB -1.328 29.025 30.300 0.089 0.000 1.433 242 R HN 0.424 nan 8.270 nan 0.000 0.570 243 G N 2.151 110.983 108.800 0.053 0.000 3.364 243 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.282 243 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.282 243 G C 0.687 175.597 174.900 0.017 0.000 1.007 243 G CA 2.011 47.103 45.100 -0.014 0.000 0.817 243 G HN 0.402 nan 8.290 nan 0.000 1.152 244 R N -1.842 118.623 120.500 -0.058 0.000 2.506 244 R HA -0.053 4.287 4.340 -0.000 0.000 0.372 244 R C -3.090 172.407 176.300 -1.337 0.000 0.980 244 R CA 0.308 56.410 56.100 0.002 0.000 0.687 244 R CB -1.326 29.129 30.300 0.258 0.000 1.813 244 R HN 0.491 nan 8.270 nan 0.000 0.421 245 P HA 0.614 nan 4.420 nan 0.000 0.298 245 P C -2.832 173.139 177.300 -2.216 0.000 1.341 245 P CA -1.949 60.136 63.100 -1.692 0.000 0.988 245 P CB 2.396 33.654 31.700 -0.736 0.000 1.265 246 P HA 0.412 nan 4.420 nan 0.000 0.293 246 P C -0.746 176.539 177.300 -0.025 0.000 1.303 246 P CA -0.950 62.093 63.100 -0.095 0.000 0.972 246 P CB 0.804 32.918 31.700 0.691 0.000 1.377 247 A N 0.635 123.569 122.820 0.190 0.000 2.688 247 A HA 0.179 4.499 4.320 -0.000 0.000 0.230 247 A C 0.848 178.364 177.584 -0.115 0.000 1.171 247 A CA 1.568 53.708 52.037 0.171 0.000 0.913 247 A CB -1.718 17.553 19.000 0.451 0.000 1.033 247 A HN 0.639 nan 8.150 nan 0.000 0.514 248 S N -0.905 114.685 115.700 -0.183 0.000 3.118 248 S HA -0.174 4.296 4.470 -0.000 0.000 0.631 248 S C -2.453 171.841 174.600 -0.509 0.000 2.944 248 S CA 1.219 59.186 58.200 -0.388 0.000 3.398 248 S CB -1.180 61.696 63.200 -0.539 0.000 0.312 248 S HN 1.183 nan 8.310 nan 0.000 1.625 249 P HA 0.433 nan 4.420 nan 0.000 0.190 249 P C -0.984 175.967 177.300 -0.582 0.000 1.887 249 P CA -0.379 62.396 63.100 -0.541 0.000 1.194 249 P CB -0.390 31.084 31.700 -0.376 0.000 1.732 250 W N 1.964 123.186 121.300 -0.130 0.000 1.807 250 W HA 0.601 5.261 4.660 -0.000 0.000 0.493 250 W C 1.116 177.545 176.519 -0.150 0.000 2.080 250 W CA -0.437 56.848 57.345 -0.101 0.000 2.345 250 W CB 0.364 29.806 29.460 -0.029 0.000 1.717 250 W HN 0.161 nan 8.180 nan 0.000 0.777 251 G N -1.071 107.949 108.800 0.366 0.000 2.482 251 G HA2 0.287 4.247 3.960 -0.000 0.000 0.317 251 G HA3 0.287 4.247 3.960 -0.000 0.000 0.317 251 G C -0.735 174.297 174.900 0.219 0.000 1.241 251 G CA -0.786 44.399 45.100 0.142 0.000 0.967 251 G HN 0.704 nan 8.290 nan 0.000 0.482 252 W N 0.368 121.728 121.300 0.100 0.000 2.103 252 W HA -0.013 4.647 4.660 -0.000 0.000 0.315 252 W C 0.960 177.484 176.519 0.009 0.000 1.170 252 W CA 1.338 58.728 57.345 0.074 0.000 1.085 252 W CB 0.187 29.677 29.460 0.051 0.000 1.149 252 W HN 0.499 nan 8.180 nan 0.000 0.476 253 Q N -1.290 118.689 119.800 0.298 0.000 4.091 253 Q HA 0.246 4.586 4.340 -0.000 0.000 0.152 253 Q C -0.757 175.278 176.000 0.058 0.000 0.856 253 Q CA -0.059 55.799 55.803 0.091 0.000 0.802 253 Q CB 0.535 29.299 28.738 0.044 0.000 1.506 253 Q HN 0.135 nan 8.270 nan 0.000 0.468 254 T N -1.955 112.629 114.554 0.051 0.000 4.824 254 T HA 0.339 4.689 4.350 -0.000 0.000 0.323 254 T C -0.216 174.498 174.700 0.023 0.000 0.887 254 T CA -0.648 61.474 62.100 0.035 0.000 0.781 254 T CB -0.049 68.856 68.868 0.062 0.000 0.884 254 T HN 0.198 nan 8.240 nan 0.000 0.399 255 K N 0.638 121.039 120.400 0.002 0.000 2.480 255 K HA 0.843 5.163 4.320 -0.000 0.000 0.258 255 K C 0.711 177.291 176.600 -0.033 0.000 0.990 255 K CA -0.578 55.706 56.287 -0.005 0.000 0.857 255 K CB 1.434 33.939 32.500 0.008 0.000 1.384 255 K HN 0.162 nan 8.250 nan 0.000 0.446 256 G N -0.187 108.596 108.800 -0.029 0.000 2.630 256 G HA2 0.508 4.468 3.960 -0.000 0.000 0.223 256 G HA3 0.508 4.468 3.960 -0.000 0.000 0.223 256 G C -0.064 174.806 174.900 -0.051 0.000 1.434 256 G CA -0.439 44.636 45.100 -0.042 0.000 1.057 256 G HN 0.417 nan 8.290 nan 0.000 0.570 257 L N -1.212 119.985 121.223 -0.044 0.000 4.462 257 L HA 0.244 4.584 4.340 -0.000 0.000 0.441 257 L C 0.446 177.299 176.870 -0.027 0.000 1.051 257 L CA -0.144 54.672 54.840 -0.040 0.000 1.640 257 L CB 0.497 42.522 42.059 -0.058 0.000 1.727 257 L HN 0.433 nan 8.230 nan 0.000 0.627 258 K N 0.648 121.029 120.400 -0.031 0.000 2.185 258 K HA 0.719 5.039 4.320 -0.000 0.000 0.240 258 K C -0.736 175.851 176.600 -0.021 0.000 0.983 258 K CA 0.023 56.293 56.287 -0.028 0.000 0.873 258 K CB 2.530 35.004 32.500 -0.043 0.000 1.118 258 K HN -0.111 nan 8.250 nan 0.000 0.441 259 T N 1.337 115.882 114.554 -0.015 0.000 2.227 259 T HA 0.251 4.601 4.350 -0.000 0.000 0.178 259 T C 1.485 176.181 174.700 -0.005 0.000 0.695 259 T CA -0.548 61.548 62.100 -0.007 0.000 1.318 259 T CB -0.068 68.800 68.868 0.000 0.000 2.485 259 T HN 0.552 nan 8.240 nan 0.000 0.424 260 R N 1.593 122.093 120.500 0.001 0.000 2.075 260 R HA 0.054 4.394 4.340 -0.000 0.000 0.230 260 R C 0.081 176.382 176.300 0.002 0.000 1.140 260 R CA 0.955 57.059 56.100 0.005 0.000 0.928 260 R CB -0.674 29.631 30.300 0.008 0.000 0.834 260 R HN 0.469 nan 8.270 nan 0.000 0.429 261 K N 2.217 122.618 120.400 0.001 0.000 3.908 261 K HA -0.225 4.095 4.320 -0.000 0.000 0.279 261 K C -0.004 176.593 176.600 -0.004 0.000 0.889 261 K CA 0.514 56.801 56.287 -0.001 0.000 0.974 261 K CB -0.434 32.062 32.500 -0.007 0.000 1.646 261 K HN 0.314 nan 8.250 nan 0.000 0.435 262 R N 1.972 122.474 120.500 0.004 0.000 2.387 262 R HA -0.066 4.274 4.340 -0.000 0.000 0.203 262 R C 0.914 177.212 176.300 -0.005 0.000 1.121 262 R CA 0.206 56.310 56.100 0.006 0.000 1.129 262 R CB -0.065 30.245 30.300 0.017 0.000 0.905 262 R HN 0.318 nan 8.270 nan 0.000 0.477 263 R N 0.811 121.305 120.500 -0.010 0.000 2.343 263 R HA -0.001 4.339 4.340 -0.000 0.000 0.202 263 R C 0.546 176.821 176.300 -0.040 0.000 1.023 263 R CA 0.694 56.783 56.100 -0.018 0.000 1.084 263 R CB 0.178 30.470 30.300 -0.014 0.000 0.956 263 R HN 0.233 nan 8.270 nan 0.000 0.478 264 K N -1.076 119.295 120.400 -0.047 0.000 2.792 264 K HA 0.158 4.478 4.320 -0.000 0.000 0.250 264 K C -1.665 174.879 176.600 -0.093 0.000 1.844 264 K CA -0.379 55.854 56.287 -0.090 0.000 1.005 264 K CB -0.902 31.538 32.500 -0.099 0.000 2.199 264 K HN -0.147 nan 8.250 nan 0.000 0.360 265 P HA -0.208 nan 4.420 nan 0.000 0.217 265 P C 1.398 178.796 177.300 0.163 0.000 1.148 265 P CA 2.006 65.151 63.100 0.076 0.000 0.834 265 P CB -0.157 31.612 31.700 0.114 0.000 0.783 266 S N -2.082 113.652 115.700 0.056 0.000 2.488 266 S HA -0.040 4.430 4.470 -0.000 0.000 0.246 266 S C 0.933 175.518 174.600 -0.025 0.000 0.992 266 S CA 0.875 59.090 58.200 0.026 0.000 0.963 266 S CB -0.750 62.453 63.200 0.005 0.000 0.754 266 S HN 0.386 nan 8.310 nan 0.000 0.519 267 S N -0.196 115.501 115.700 -0.005 0.000 2.663 267 S HA 0.473 4.943 4.470 -0.000 0.000 0.264 267 S C -1.117 173.491 174.600 0.014 0.000 1.112 267 S CA -0.187 57.967 58.200 -0.076 0.000 0.823 267 S CB 0.800 63.858 63.200 -0.235 0.000 1.111 267 S HN 0.939 nan 8.310 nan 0.000 0.476 268 R N 0.167 120.670 120.500 0.006 0.000 1.171 268 R HA -0.139 4.201 4.340 -0.000 0.000 0.411 268 R C -1.994 174.317 176.300 0.018 0.000 1.357 268 R CA 1.075 57.180 56.100 0.008 0.000 1.374 268 R CB -1.193 29.051 30.300 -0.094 0.000 3.782 268 R HN 0.524 nan 8.270 nan 0.000 0.482 269 F N 3.720 123.642 119.950 -0.046 0.000 2.711 269 F HA 0.628 5.155 4.527 -0.000 0.000 0.313 269 F C 1.001 176.787 175.800 -0.023 0.000 1.141 269 F CA 0.002 57.982 58.000 -0.033 0.000 0.941 269 F CB 1.378 40.359 39.000 -0.032 0.000 1.349 269 F HN 0.454 nan 8.300 nan 0.000 0.464 270 I N 0.847 121.460 120.570 0.071 0.000 3.240 270 I HA -0.100 4.070 4.170 -0.000 0.000 0.345 270 I C -0.791 175.321 176.117 -0.007 0.000 0.530 270 I CA -0.030 61.298 61.300 0.046 0.000 0.982 270 I CB -0.447 37.561 38.000 0.013 0.000 3.872 270 I HN 0.580 nan 8.210 nan 0.000 1.054 271 I N 1.806 122.313 120.570 -0.105 0.000 7.874 271 I HA -0.231 3.939 4.170 -0.000 0.000 0.126 271 I C 1.033 177.107 176.117 -0.072 0.000 1.833 271 I CA 0.695 61.930 61.300 -0.109 0.000 2.070 271 I CB -0.771 37.217 38.000 -0.019 0.000 3.702 271 I HN 0.461 nan 8.210 nan 0.000 0.179 272 A N 4.987 127.751 122.820 -0.093 0.000 3.456 272 A HA 0.107 4.427 4.320 -0.000 0.000 0.289 272 A C 0.863 178.421 177.584 -0.042 0.000 2.118 272 A CA 1.509 53.507 52.037 -0.064 0.000 1.346 272 A CB -0.642 18.314 19.000 -0.073 0.000 0.807 272 A HN 0.778 nan 8.150 nan 0.000 0.559 273 R N -0.465 120.018 120.500 -0.029 0.000 3.015 273 R HA 0.904 5.244 4.340 -0.000 0.000 0.258 273 R C -0.362 175.929 176.300 -0.014 0.000 1.172 273 R CA -0.552 55.535 56.100 -0.021 0.000 1.003 273 R CB 0.757 31.046 30.300 -0.018 0.000 1.326 273 R HN 0.588 nan 8.270 nan 0.000 0.449 274 R N -1.295 119.198 120.500 -0.012 0.000 2.741 274 R HA 0.514 4.854 4.340 -0.000 0.000 0.276 274 R C -1.691 174.603 176.300 -0.009 0.000 1.028 274 R CA -1.289 54.806 56.100 -0.009 0.000 0.865 274 R CB 1.199 31.494 30.300 -0.009 0.000 1.268 274 R HN 0.698 nan 8.270 nan 0.000 0.475 275 K N 1.556 121.952 120.400 -0.007 0.000 2.695 275 K HA 0.311 4.631 4.320 -0.000 0.000 0.255 275 K C -1.500 175.095 176.600 -0.008 0.000 1.016 275 K CA -0.745 55.537 56.287 -0.008 0.000 0.928 275 K CB 1.478 33.974 32.500 -0.006 0.000 1.235 275 K HN 0.587 nan 8.250 nan 0.000 0.467 276 K N 0.000 120.393 120.400 -0.011 0.000 2.780 276 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 276 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 276 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543