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 3bdm_1_Z DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.059 176.000 0.099 0.000 1.003 -9 Q CA 0.000 55.839 55.803 0.059 0.000 1.022 -9 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 -8 F N 3.027 122.962 119.950 -0.026 0.000 2.472 -8 F HA 0.334 4.861 4.527 -0.000 0.000 0.364 -8 F C 0.005 175.779 175.800 -0.043 0.000 1.090 -8 F CA -0.037 57.944 58.000 -0.031 0.000 1.188 -8 F CB 0.278 39.258 39.000 -0.033 0.000 1.105 -8 F HN 0.477 nan 8.300 nan 0.000 0.536 -7 N N 8.380 126.629 118.700 -0.751 0.000 2.501 -7 N HA 0.294 5.034 4.740 -0.000 0.000 0.245 -7 N C -1.803 173.016 175.510 -1.152 0.000 0.974 -7 N CA -1.854 50.777 53.050 -0.697 0.000 0.941 -7 N CB 1.237 39.522 38.487 -0.336 0.000 1.122 -7 N HN 0.397 nan 8.380 nan 0.000 0.507 -6 P HA -0.088 nan 4.420 nan 0.000 0.230 -6 P C -0.682 176.183 177.300 -0.725 0.000 1.158 -6 P CA 0.858 63.460 63.100 -0.830 0.000 0.769 -6 P CB 0.111 31.505 31.700 -0.510 0.000 0.807 -5 Y N -0.313 119.601 120.300 -0.644 0.000 2.528 -5 Y HA 0.656 5.206 4.550 -0.000 0.000 0.335 -5 Y C 1.228 176.535 175.900 -0.989 0.000 1.093 -5 Y CA -0.542 56.920 58.100 -1.064 0.000 1.134 -5 Y CB 2.019 39.821 38.460 -1.097 0.000 1.253 -5 Y HN -0.131 nan 8.280 nan 0.000 0.478 -4 G N 0.067 108.162 108.800 -1.174 0.000 2.727 -4 G HA2 0.434 4.394 3.960 -0.000 0.000 0.289 -4 G HA3 0.434 4.394 3.960 -0.000 0.000 0.289 -4 G C -2.290 172.522 174.900 -0.146 0.000 1.418 -4 G CA -0.622 44.209 45.100 -0.449 0.000 0.818 -4 G HN 0.413 nan 8.290 nan 0.000 0.486 -3 D N -1.174 119.263 120.400 0.063 0.000 2.696 -3 D HA 0.362 5.002 4.640 -0.000 0.000 0.251 -3 D C -0.484 175.912 176.300 0.160 0.000 1.188 -3 D CA -0.639 53.448 54.000 0.145 0.000 0.876 -3 D CB 1.539 42.393 40.800 0.090 0.000 1.334 -3 D HN 0.185 nan 8.370 nan 0.000 0.540 -2 N N 1.979 120.793 118.700 0.191 0.000 2.328 -2 N HA 0.446 5.186 4.740 -0.000 0.000 0.247 -2 N C 0.568 176.140 175.510 0.104 0.000 1.165 -2 N CA -0.009 53.126 53.050 0.142 0.000 0.873 -2 N CB 1.211 39.786 38.487 0.147 0.000 1.125 -2 N HN 0.647 nan 8.380 nan 0.000 0.513 2 T N 0.561 115.152 114.554 0.062 0.000 0.568 2 T HA -0.014 4.336 4.350 -0.000 0.000 0.773 2 T C -0.765 174.043 174.700 0.180 0.000 0.993 2 T CA -0.073 62.053 62.100 0.042 0.000 4.068 2 T CB -0.409 68.408 68.868 -0.085 0.000 2.300 2 T HN 0.442 nan 8.240 nan 0.000 0.398 3 I N 0.494 121.144 120.570 0.133 0.000 2.846 3 I HA 0.982 5.152 4.170 -0.000 0.000 0.307 3 I C -1.104 175.121 176.117 0.180 0.000 1.053 3 I CA -1.451 59.966 61.300 0.195 0.000 1.050 3 I CB 2.037 40.102 38.000 0.107 0.000 1.239 3 I HN 0.631 nan 8.210 nan 0.000 0.439 4 L N 3.129 124.493 121.223 0.236 0.000 2.455 4 L HA 0.913 5.253 4.340 -0.000 0.000 0.264 4 L C -0.853 176.094 176.870 0.129 0.000 0.968 4 L CA 0.080 55.025 54.840 0.175 0.000 0.827 4 L CB 2.064 44.291 42.059 0.279 0.000 1.317 4 L HN 0.897 nan 8.230 nan 0.000 0.407 5 G N 5.357 114.202 108.800 0.075 0.000 2.666 5 G HA2 0.696 4.656 3.960 -0.000 0.000 0.303 5 G HA3 0.696 4.656 3.960 -0.000 0.000 0.303 5 G C -1.445 173.465 174.900 0.017 0.000 1.412 5 G CA -0.386 44.745 45.100 0.051 0.000 0.979 5 G HN 0.608 nan 8.290 nan 0.000 0.507 6 I N 1.334 121.909 120.570 0.008 0.000 2.545 6 I HA 0.610 4.780 4.170 -0.000 0.000 0.292 6 I C 0.163 176.213 176.117 -0.111 0.000 1.040 6 I CA -1.090 60.192 61.300 -0.029 0.000 1.068 6 I CB 2.486 40.489 38.000 0.004 0.000 1.251 6 I HN 0.560 nan 8.210 nan 0.000 0.424 7 A N 4.224 126.951 122.820 -0.154 0.000 2.271 7 A HA 0.797 5.117 4.320 -0.000 0.000 0.317 7 A C 0.145 177.451 177.584 -0.463 0.000 1.245 7 A CA -0.378 51.478 52.037 -0.301 0.000 0.857 7 A CB 0.893 19.754 19.000 -0.231 0.000 1.175 7 A HN 0.848 nan 8.150 nan 0.000 0.512 8 G N 0.415 108.642 108.800 -0.956 0.000 2.532 8 G HA2 0.458 4.418 3.960 -0.000 0.000 0.291 8 G HA3 0.458 4.418 3.960 -0.000 0.000 0.291 8 G C -0.125 174.416 174.900 -0.600 0.000 1.349 8 G CA -0.531 43.950 45.100 -1.032 0.000 1.038 8 G HN 0.814 nan 8.290 nan 0.000 0.518 9 E N 0.092 120.142 120.200 -0.249 0.000 2.324 9 E HA 0.365 4.715 4.350 -0.000 0.000 0.271 9 E C 1.145 177.723 176.600 -0.037 0.000 1.028 9 E CA 0.223 56.522 56.400 -0.169 0.000 0.890 9 E CB -0.029 29.664 29.700 -0.012 0.000 1.004 9 E HN 0.821 nan 8.360 nan 0.000 0.431 10 G N 3.764 112.577 108.800 0.023 0.000 3.475 10 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.356 10 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.356 10 G C -0.052 174.858 174.900 0.016 0.000 0.745 10 G CA 0.425 45.541 45.100 0.026 0.000 1.172 10 G HN 0.617 nan 8.290 nan 0.000 0.372 11 F N 0.145 120.091 119.950 -0.006 0.000 2.403 11 F HA 0.875 5.402 4.527 -0.000 0.000 0.326 11 F C 0.319 176.127 175.800 0.013 0.000 1.099 11 F CA -0.633 57.375 58.000 0.014 0.000 1.036 11 F CB 1.340 40.356 39.000 0.027 0.000 1.336 11 F HN 1.075 nan 8.300 nan 0.000 0.497 12 A N 0.188 122.969 122.820 -0.065 0.000 2.612 12 A HA 0.627 4.947 4.320 -0.000 0.000 0.293 12 A C -0.371 177.255 177.584 0.071 0.000 1.075 12 A CA -0.075 51.864 52.037 -0.164 0.000 0.680 12 A CB 1.214 20.165 19.000 -0.081 0.000 1.279 12 A HN 1.594 nan 8.150 nan 0.000 0.411 13 V N -1.113 118.829 119.914 0.048 0.000 3.177 13 V HA 0.267 4.387 4.120 -0.000 0.000 0.220 13 V C 1.808 177.947 176.094 0.075 0.000 1.395 13 V CA 1.243 63.610 62.300 0.113 0.000 1.317 13 V CB -1.165 30.760 31.823 0.170 0.000 1.148 13 V HN 1.066 nan 8.190 nan 0.000 0.499 14 K N 1.992 122.335 120.400 -0.095 0.000 2.804 14 K HA -0.311 4.009 4.320 -0.000 0.000 0.201 14 K C 0.685 177.316 176.600 0.052 0.000 0.908 14 K CA 2.825 59.103 56.287 -0.015 0.000 0.855 14 K CB -0.562 31.881 32.500 -0.094 0.000 1.395 14 K HN 1.948 nan 8.250 nan 0.000 0.537 15 A N -3.031 119.820 122.820 0.052 0.000 2.440 15 A HA 0.403 4.723 4.320 -0.000 0.000 0.680 15 A C -0.176 177.399 177.584 -0.015 0.000 0.170 15 A CA -0.207 51.814 52.037 -0.027 0.000 0.084 15 A CB -1.083 17.858 19.000 -0.099 0.000 3.930 15 A HN 0.871 nan 8.150 nan 0.000 0.544 16 G N 0.315 109.014 108.800 -0.169 0.000 2.703 16 G HA2 0.715 4.675 3.960 -0.000 0.000 0.294 16 G HA3 0.715 4.675 3.960 -0.000 0.000 0.294 16 G C -1.108 173.689 174.900 -0.173 0.000 1.451 16 G CA 0.370 45.436 45.100 -0.056 0.000 0.869 16 G HN 1.717 nan 8.290 nan 0.000 0.516 17 D N -0.827 119.591 120.400 0.029 0.000 2.371 17 D HA 0.389 5.029 4.640 -0.000 0.000 0.242 17 D C 1.026 177.342 176.300 0.026 0.000 1.218 17 D CA 0.047 54.067 54.000 0.034 0.000 0.945 17 D CB 1.021 41.937 40.800 0.192 0.000 1.137 17 D HN 0.517 nan 8.370 nan 0.000 0.464 18 T N -3.262 111.331 114.554 0.064 0.000 3.308 18 T HA 0.207 4.557 4.350 -0.000 0.000 0.270 18 T C 0.386 175.103 174.700 0.028 0.000 0.992 18 T CA -0.853 61.248 62.100 0.003 0.000 0.931 18 T CB -0.263 68.630 68.868 0.041 0.000 1.142 18 T HN 0.488 nan 8.240 nan 0.000 0.525 19 R N 1.472 122.005 120.500 0.055 0.000 2.407 19 R HA 0.477 4.817 4.340 -0.000 0.000 0.303 19 R C -1.082 175.247 176.300 0.049 0.000 0.981 19 R CA -0.644 55.496 56.100 0.066 0.000 0.905 19 R CB 0.731 31.084 30.300 0.088 0.000 1.099 19 R HN 0.230 nan 8.270 nan 0.000 0.459 20 N N 4.996 123.725 118.700 0.049 0.000 2.399 20 N HA 0.282 5.022 4.740 -0.000 0.000 0.284 20 N C -1.188 174.360 175.510 0.064 0.000 1.025 20 N CA -0.499 52.582 53.050 0.051 0.000 0.885 20 N CB 1.237 39.747 38.487 0.037 0.000 1.339 20 N HN 0.594 nan 8.380 nan 0.000 0.487 21 I N -0.210 120.402 120.570 0.070 0.000 3.170 21 I HA 0.690 4.860 4.170 -0.000 0.000 0.312 21 I C -0.559 175.602 176.117 0.073 0.000 1.085 21 I CA -0.505 60.836 61.300 0.069 0.000 0.999 21 I CB 2.114 40.149 38.000 0.058 0.000 1.233 21 I HN 0.237 nan 8.210 nan 0.000 0.467 22 T N 2.650 117.244 114.554 0.067 0.000 3.187 22 T HA 0.395 4.745 4.350 -0.000 0.000 0.328 22 T C -0.803 173.930 174.700 0.055 0.000 0.951 22 T CA -0.143 61.998 62.100 0.069 0.000 1.049 22 T CB 0.197 69.115 68.868 0.082 0.000 1.015 22 T HN 0.903 nan 8.240 nan 0.000 0.461 23 D N 1.417 121.825 120.400 0.013 0.000 4.230 23 D HA -0.218 4.422 4.640 -0.000 0.000 0.136 23 D C 0.376 176.610 176.300 -0.111 0.000 0.802 23 D CA 1.552 55.534 54.000 -0.030 0.000 1.112 23 D CB -0.758 40.100 40.800 0.096 0.000 0.557 23 D HN 0.663 nan 8.370 nan 0.000 0.557 24 Y N 0.726 121.050 120.300 0.041 0.000 2.485 24 Y HA 0.385 4.935 4.550 -0.000 0.000 0.260 24 Y C 0.919 176.844 175.900 0.042 0.000 1.173 24 Y CA 0.213 58.336 58.100 0.038 0.000 1.252 24 Y CB 0.810 39.287 38.460 0.028 0.000 1.123 24 Y HN -0.087 nan 8.280 nan 0.000 0.524 25 S N 0.361 116.156 115.700 0.159 0.000 2.608 25 S HA 0.541 5.011 4.470 -0.000 0.000 0.291 25 S C -0.375 174.280 174.600 0.092 0.000 1.146 25 S CA -0.572 57.698 58.200 0.118 0.000 1.043 25 S CB 1.053 64.313 63.200 0.101 0.000 1.037 25 S HN 0.049 nan 8.310 nan 0.000 0.520 26 I N 3.090 123.711 120.570 0.085 0.000 2.339 26 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 26 I C 0.626 176.786 176.117 0.072 0.000 0.994 26 I CA -0.490 60.856 61.300 0.078 0.000 1.191 26 I CB 1.284 39.332 38.000 0.079 0.000 1.343 26 I HN 0.602 nan 8.210 nan 0.000 0.458 27 N N 3.002 121.744 118.700 0.069 0.000 2.290 27 N HA -0.015 4.725 4.740 -0.000 0.000 0.179 27 N C 0.365 175.912 175.510 0.061 0.000 1.016 27 N CA 0.579 53.667 53.050 0.064 0.000 0.871 27 N CB 0.436 38.961 38.487 0.063 0.000 0.987 27 N HN 0.557 nan 8.380 nan 0.000 0.431 28 S N -0.942 114.796 115.700 0.064 0.000 2.548 28 S HA 0.349 4.819 4.470 -0.000 0.000 0.278 28 S C -0.087 174.563 174.600 0.085 0.000 1.150 28 S CA -0.698 57.543 58.200 0.070 0.000 0.907 28 S CB 1.289 64.521 63.200 0.054 0.000 1.108 28 S HN 0.025 nan 8.310 nan 0.000 0.459 29 R N 1.504 122.073 120.500 0.115 0.000 2.276 29 R HA 0.146 4.486 4.340 -0.000 0.000 0.196 29 R C -0.611 175.823 176.300 0.223 0.000 0.961 29 R CA 0.544 56.733 56.100 0.149 0.000 1.024 29 R CB 0.200 30.589 30.300 0.147 0.000 0.940 29 R HN 0.584 nan 8.270 nan 0.000 0.480 30 Y N 0.678 121.010 120.300 0.055 0.000 2.344 30 Y HA 0.250 4.800 4.550 -0.000 0.000 0.328 30 Y C -1.532 174.377 175.900 0.016 0.000 1.067 30 Y CA -1.277 56.843 58.100 0.034 0.000 1.247 30 Y CB 1.239 39.691 38.460 -0.015 0.000 1.113 30 Y HN -0.177 nan 8.280 nan 0.000 0.465 31 E N 7.558 127.464 120.200 -0.490 0.000 2.761 31 E HA 0.458 4.808 4.350 -0.000 0.000 0.266 31 E C -2.924 173.421 176.600 -0.426 0.000 1.097 31 E CA -2.239 53.946 56.400 -0.359 0.000 0.773 31 E CB 1.030 30.658 29.700 -0.119 0.000 1.453 31 E HN 0.307 nan 8.360 nan 0.000 0.388 32 P HA -0.084 nan 4.420 nan 0.000 0.265 32 P C -0.245 176.810 177.300 -0.409 0.000 1.167 32 P CA 0.475 63.294 63.100 -0.470 0.000 0.760 32 P CB 0.703 32.214 31.700 -0.316 0.000 0.783 33 K N 1.385 121.484 120.400 -0.503 0.000 2.502 33 K HA 0.170 4.490 4.320 -0.000 0.000 0.211 33 K C -0.461 175.718 176.600 -0.703 0.000 1.259 33 K CA 0.141 56.148 56.287 -0.468 0.000 0.983 33 K CB 0.823 33.206 32.500 -0.195 0.000 1.054 33 K HN 0.167 nan 8.250 nan 0.000 0.572 34 V N 2.832 122.312 119.914 -0.724 0.000 2.398 34 V HA 0.445 4.565 4.120 -0.000 0.000 0.286 34 V C -0.878 174.808 176.094 -0.680 0.000 1.026 34 V CA -0.627 61.367 62.300 -0.509 0.000 0.868 34 V CB 0.876 32.571 31.823 -0.214 0.000 0.982 34 V HN 0.024 nan 8.190 nan 0.000 0.443 35 F N 1.632 121.590 119.950 0.014 0.000 2.561 35 F HA 0.498 5.025 4.527 -0.000 0.000 0.321 35 F C 0.091 175.914 175.800 0.038 0.000 1.065 35 F CA -1.180 56.831 58.000 0.020 0.000 0.934 35 F CB 1.433 40.440 39.000 0.011 0.000 1.215 35 F HN 0.389 nan 8.300 nan 0.000 0.471 36 D N 0.789 121.338 120.400 0.247 0.000 2.380 36 D HA 0.225 4.864 4.640 -0.000 0.000 0.230 36 D C 0.156 176.543 176.300 0.145 0.000 1.154 36 D CA -0.226 53.868 54.000 0.157 0.000 0.859 36 D CB 0.887 41.754 40.800 0.112 0.000 1.045 36 D HN 0.559 nan 8.370 nan 0.000 0.495 37 C N 3.238 122.631 119.300 0.155 0.000 2.626 37 C HA 0.610 5.070 4.460 -0.000 0.000 0.266 37 C C 1.280 176.294 174.990 0.041 0.000 1.317 37 C CA 0.237 59.323 59.018 0.113 0.000 1.716 37 C CB -1.433 26.461 27.740 0.255 0.000 1.819 37 C HN 0.862 nan 8.230 nan 0.000 0.578 38 G N 0.668 109.507 108.800 0.065 0.000 2.655 38 G HA2 0.065 4.025 3.960 -0.000 0.000 0.680 38 G HA3 0.065 4.025 3.960 -0.000 0.000 0.680 38 G C -0.524 174.419 174.900 0.072 0.000 1.302 38 G CA -0.196 44.938 45.100 0.055 0.000 0.872 38 G HN 0.134 nan 8.290 nan 0.000 0.540 39 D N -0.112 120.337 120.400 0.081 0.000 2.737 39 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 39 D C 0.861 177.205 176.300 0.073 0.000 1.155 39 D CA 1.900 55.951 54.000 0.084 0.000 0.667 39 D CB -1.380 39.482 40.800 0.105 0.000 1.060 39 D HN 1.173 nan 8.370 nan 0.000 0.427 40 N N -1.181 117.561 118.700 0.070 0.000 2.738 40 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 40 N C -0.669 174.892 175.510 0.086 0.000 1.047 40 N CA 0.553 53.647 53.050 0.074 0.000 0.707 40 N CB -0.684 37.843 38.487 0.066 0.000 0.937 40 N HN 0.455 nan 8.380 nan 0.000 0.545 41 I N 0.926 121.557 120.570 0.103 0.000 2.447 41 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 41 I C 0.293 176.491 176.117 0.135 0.000 1.023 41 I CA -1.068 60.306 61.300 0.124 0.000 1.083 41 I CB 1.712 39.816 38.000 0.173 0.000 1.245 41 I HN -0.192 nan 8.210 nan 0.000 0.434 42 V N 4.349 124.330 119.914 0.111 0.000 2.547 42 V HA 0.737 4.857 4.120 -0.000 0.000 0.299 42 V C -0.345 175.801 176.094 0.087 0.000 1.040 42 V CA -0.622 61.741 62.300 0.106 0.000 0.913 42 V CB 1.795 33.667 31.823 0.083 0.000 0.992 42 V HN 0.889 nan 8.190 nan 0.000 0.449 43 M N 3.317 122.974 119.600 0.095 0.000 2.575 43 M HA 0.801 5.281 4.480 -0.000 0.000 0.284 43 M C -1.289 175.048 176.300 0.062 0.000 1.253 43 M CA -0.268 55.060 55.300 0.047 0.000 0.861 43 M CB 2.425 35.013 32.600 -0.021 0.000 1.733 43 M HN 0.915 nan 8.290 nan 0.000 0.462 44 S N 1.923 117.640 115.700 0.027 0.000 2.626 44 S HA 0.791 5.261 4.470 -0.000 0.000 0.275 44 S C -1.725 172.887 174.600 0.020 0.000 1.175 44 S CA -0.363 57.853 58.200 0.025 0.000 0.982 44 S CB 1.553 64.749 63.200 -0.007 0.000 1.093 44 S HN 0.957 nan 8.310 nan 0.000 0.472 45 A N 4.697 127.529 122.820 0.021 0.000 2.277 45 A HA 0.607 4.927 4.320 -0.000 0.000 0.318 45 A C -0.216 177.390 177.584 0.036 0.000 1.339 45 A CA -0.687 51.348 52.037 -0.004 0.000 0.875 45 A CB 0.353 19.306 19.000 -0.077 0.000 1.158 45 A HN 0.745 nan 8.150 nan 0.000 0.514 46 N N 2.002 120.744 118.700 0.069 0.000 2.443 46 N HA 0.655 5.395 4.740 -0.000 0.000 0.295 46 N C 0.547 176.130 175.510 0.121 0.000 1.076 46 N CA 0.977 54.080 53.050 0.089 0.000 0.919 46 N CB 1.837 40.379 38.487 0.092 0.000 1.176 46 N HN 0.898 nan 8.380 nan 0.000 0.487 47 G N 2.557 111.440 108.800 0.137 0.000 1.812 47 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.053 47 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.053 47 G C -1.309 173.757 174.900 0.278 0.000 0.844 47 G CA -0.568 44.647 45.100 0.191 0.000 1.151 47 G HN 0.469 nan 8.290 nan 0.000 0.362 48 F N 3.946 123.983 119.950 0.146 0.000 2.368 48 F HA 0.735 5.262 4.527 -0.000 0.000 0.362 48 F C 1.458 177.325 175.800 0.112 0.000 1.137 48 F CA -0.478 57.612 58.000 0.150 0.000 1.161 48 F CB 0.817 39.954 39.000 0.228 0.000 1.265 48 F HN 0.804 nan 8.300 nan 0.000 0.530 49 A N 5.566 128.388 122.820 0.002 0.000 1.940 49 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 49 A C 2.381 179.751 177.584 -0.357 0.000 1.190 49 A CA 2.408 54.363 52.037 -0.136 0.000 0.647 49 A CB -1.304 17.670 19.000 -0.044 0.000 0.821 49 A HN 0.986 nan 8.150 nan 0.000 0.457 50 A N -0.529 121.818 122.820 -0.789 0.000 1.883 50 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 50 A C 1.822 179.105 177.584 -0.502 0.000 1.186 50 A CA 2.092 53.716 52.037 -0.689 0.000 0.624 50 A CB -0.639 17.832 19.000 -0.881 0.000 0.822 50 A HN 0.480 nan 8.150 nan 0.000 0.444 51 D N -0.651 119.405 120.400 -0.572 0.000 2.149 51 D HA -0.009 4.631 4.640 -0.000 0.000 0.201 51 D C 2.095 178.293 176.300 -0.169 0.000 0.972 51 D CA 1.259 55.200 54.000 -0.097 0.000 0.835 51 D CB -0.618 40.360 40.800 0.297 0.000 0.966 51 D HN 0.415 nan 8.370 nan 0.000 0.476 52 G N 0.671 109.383 108.800 -0.147 0.000 2.418 52 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 52 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 52 G C 1.314 176.135 174.900 -0.131 0.000 1.158 52 G CA 0.780 45.814 45.100 -0.111 0.000 0.771 52 G HN 0.142 nan 8.290 nan 0.000 0.545 53 D N 0.867 121.186 120.400 -0.135 0.000 2.123 53 D HA 0.049 4.689 4.640 -0.000 0.000 0.200 53 D C 2.832 179.027 176.300 -0.175 0.000 0.976 53 D CA 1.107 55.025 54.000 -0.137 0.000 0.831 53 D CB -0.538 40.187 40.800 -0.125 0.000 0.974 53 D HN 0.272 nan 8.370 nan 0.000 0.469 54 A N 0.716 123.426 122.820 -0.183 0.000 1.917 54 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 54 A C 2.144 179.574 177.584 -0.257 0.000 1.182 54 A CA 1.214 53.154 52.037 -0.162 0.000 0.633 54 A CB -0.782 18.173 19.000 -0.075 0.000 0.819 54 A HN 0.249 nan 8.150 nan 0.000 0.448 55 L N -0.324 120.627 121.223 -0.454 0.000 2.005 55 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 55 L C 2.467 179.192 176.870 -0.242 0.000 1.072 55 L CA 1.920 56.440 54.840 -0.532 0.000 0.744 55 L CB -0.607 41.023 42.059 -0.715 0.000 0.895 55 L HN 0.156 nan 8.230 nan 0.000 0.433 56 V N -0.031 119.776 119.914 -0.179 0.000 2.252 56 V HA -0.388 3.732 4.120 -0.000 0.000 0.249 56 V C 2.683 178.739 176.094 -0.063 0.000 1.056 56 V CA 2.312 64.568 62.300 -0.073 0.000 1.022 56 V CB -0.658 31.117 31.823 -0.079 0.000 0.641 56 V HN 0.508 nan 8.190 nan 0.000 0.445 57 K N -0.475 119.844 120.400 -0.134 0.000 2.044 57 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 57 K C 2.407 178.970 176.600 -0.062 0.000 1.049 57 K CA 1.982 58.199 56.287 -0.117 0.000 0.927 57 K CB -0.192 32.236 32.500 -0.120 0.000 0.713 57 K HN 0.254 nan 8.250 nan 0.000 0.443 58 R N -0.688 119.783 120.500 -0.048 0.000 2.081 58 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 58 R C 2.172 178.487 176.300 0.026 0.000 1.131 58 R CA 1.697 57.793 56.100 -0.006 0.000 0.960 58 R CB -0.325 29.975 30.300 -0.001 0.000 0.856 58 R HN 0.226 nan 8.270 nan 0.000 0.436 59 F N 1.523 121.400 119.950 -0.121 0.000 2.075 59 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 59 F C 1.790 177.530 175.800 -0.101 0.000 1.113 59 F CA 1.576 59.503 58.000 -0.121 0.000 1.218 59 F CB -0.145 38.760 39.000 -0.159 0.000 0.984 59 F HN -0.174 nan 8.300 nan 0.000 0.472 60 K N 0.156 120.422 120.400 -0.223 0.000 2.074 60 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 60 K C 2.137 178.565 176.600 -0.287 0.000 1.048 60 K CA 1.507 57.601 56.287 -0.322 0.000 0.926 60 K CB -0.583 31.823 32.500 -0.157 0.000 0.713 60 K HN 0.371 nan 8.250 nan 0.000 0.444 61 N N 0.456 119.068 118.700 -0.147 0.000 2.289 61 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 61 N C 1.740 177.260 175.510 0.017 0.000 1.016 61 N CA 0.969 54.001 53.050 -0.030 0.000 0.872 61 N CB 0.091 38.612 38.487 0.058 0.000 0.973 61 N HN 0.019 nan 8.380 nan 0.000 0.433 62 S N -0.268 115.360 115.700 -0.119 0.000 2.371 62 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 62 S C 2.007 176.476 174.600 -0.217 0.000 1.029 62 S CA 0.670 58.809 58.200 -0.102 0.000 0.978 62 S CB -0.086 63.023 63.200 -0.151 0.000 0.833 62 S HN 0.180 nan 8.310 nan 0.000 0.466 63 V N 1.999 121.613 119.914 -0.501 0.000 2.490 63 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 63 V C 2.413 178.146 176.094 -0.602 0.000 1.061 63 V CA 1.888 63.835 62.300 -0.588 0.000 1.064 63 V CB -0.606 30.821 31.823 -0.659 0.000 0.670 63 V HN 0.461 nan 8.190 nan 0.000 0.461 64 K N -0.853 119.278 120.400 -0.449 0.000 1.985 64 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 64 K C 2.011 178.178 176.600 -0.722 0.000 1.047 64 K CA 2.223 58.157 56.287 -0.588 0.000 0.932 64 K CB -0.290 31.876 32.500 -0.557 0.000 0.716 64 K HN 0.504 nan 8.250 nan 0.000 0.439 65 W N -0.068 121.055 121.300 -0.294 0.000 2.374 65 W HA -0.162 4.498 4.660 -0.000 0.000 0.288 65 W C 2.110 178.605 176.519 -0.040 0.000 1.218 65 W CA 0.944 58.245 57.345 -0.072 0.000 1.245 65 W CB -0.497 28.983 29.460 0.034 0.000 1.126 65 W HN 0.248 nan 8.180 nan 0.000 0.545 66 Y N 0.596 120.855 120.300 -0.069 0.000 2.151 66 Y HA -0.366 4.184 4.550 -0.000 0.000 0.284 66 Y C 2.660 178.534 175.900 -0.044 0.000 1.166 66 Y CA 2.354 60.400 58.100 -0.091 0.000 1.163 66 Y CB -0.830 37.486 38.460 -0.239 0.000 0.974 66 Y HN -0.035 nan 8.280 nan 0.000 0.511 67 H N -1.151 117.898 119.070 -0.034 0.000 2.293 67 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 67 H C 2.212 177.509 175.328 -0.051 0.000 1.082 67 H CA 1.754 57.730 56.048 -0.119 0.000 1.308 67 H CB -1.103 28.530 29.762 -0.215 0.000 1.375 67 H HN 0.318 nan 8.280 nan 0.000 0.495 68 F N 1.740 121.688 119.950 -0.004 0.000 2.091 68 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 68 F C 1.822 177.622 175.800 -0.000 0.000 1.103 68 F CA 1.121 59.085 58.000 -0.061 0.000 1.228 68 F CB -0.812 38.072 39.000 -0.193 0.000 0.984 68 F HN 0.130 nan 8.300 nan 0.000 0.477 69 D N -0.042 120.501 120.400 0.240 0.000 2.368 69 D HA -0.103 4.537 4.640 -0.000 0.000 0.250 69 D C 0.189 176.469 176.300 -0.034 0.000 1.142 69 D CA 0.475 54.539 54.000 0.106 0.000 0.925 69 D CB -1.116 39.740 40.800 0.095 0.000 0.896 69 D HN 0.394 nan 8.370 nan 0.000 0.525 70 N N 1.109 119.787 118.700 -0.036 0.000 2.914 70 N HA -0.007 4.733 4.740 -0.000 0.000 0.304 70 N C -0.582 174.921 175.510 -0.011 0.000 1.727 70 N CA -0.275 52.771 53.050 -0.007 0.000 0.986 70 N CB 0.405 38.884 38.487 -0.013 0.000 1.297 70 N HN -0.125 nan 8.380 nan 0.000 0.490 71 D N 0.417 120.822 120.400 0.008 0.000 3.018 71 D HA -0.236 4.404 4.640 -0.000 0.000 0.224 71 D C 0.160 176.464 176.300 0.006 0.000 1.185 71 D CA 1.155 55.122 54.000 -0.055 0.000 0.858 71 D CB -0.294 40.422 40.800 -0.140 0.000 1.112 71 D HN 0.590 nan 8.370 nan 0.000 0.415 72 K N 1.481 121.924 120.400 0.071 0.000 2.485 72 K HA -0.013 4.307 4.320 -0.000 0.000 0.277 72 K C 0.444 177.243 176.600 0.332 0.000 0.990 72 K CA 0.030 56.395 56.287 0.131 0.000 0.994 72 K CB 0.685 33.227 32.500 0.069 0.000 0.906 72 K HN -0.032 nan 8.250 nan 0.000 0.488 73 K N 4.549 125.094 120.400 0.241 0.000 2.368 73 K HA 0.019 4.339 4.320 -0.000 0.000 0.282 73 K C -0.503 176.248 176.600 0.252 0.000 1.035 73 K CA -0.491 55.941 56.287 0.242 0.000 0.973 73 K CB 0.461 33.035 32.500 0.124 0.000 0.957 73 K HN 0.440 nan 8.250 nan 0.000 0.474 74 L N 4.979 126.273 121.223 0.118 0.000 2.325 74 L HA 0.107 4.447 4.340 -0.000 0.000 0.284 74 L C -0.418 176.394 176.870 -0.096 0.000 1.089 74 L CA 0.401 55.101 54.840 -0.234 0.000 0.836 74 L CB 0.515 42.281 42.059 -0.488 0.000 1.184 74 L HN 0.687 nan 8.230 nan 0.000 0.444 75 S N 3.976 119.634 115.700 -0.069 0.000 2.572 75 S HA 0.056 4.526 4.470 -0.000 0.000 0.279 75 S C 1.353 175.927 174.600 -0.044 0.000 1.341 75 S CA -0.459 57.731 58.200 -0.017 0.000 1.043 75 S CB 0.585 63.793 63.200 0.013 0.000 0.887 75 S HN 0.715 nan 8.310 nan 0.000 0.516 76 I N 2.360 122.926 120.570 -0.007 0.000 2.248 76 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 76 I C 2.239 178.227 176.117 -0.215 0.000 1.107 76 I CA 1.917 63.194 61.300 -0.038 0.000 1.373 76 I CB -0.733 37.311 38.000 0.074 0.000 1.055 76 I HN 0.933 nan 8.210 nan 0.000 0.418 77 N N -0.717 117.906 118.700 -0.128 0.000 2.270 77 N HA -0.123 4.617 4.740 -0.000 0.000 0.181 77 N C 1.690 177.096 175.510 -0.175 0.000 1.016 77 N CA 1.561 54.499 53.050 -0.187 0.000 0.870 77 N CB -0.625 37.900 38.487 0.064 0.000 0.979 77 N HN 0.310 nan 8.380 nan 0.000 0.431 78 S N 1.037 116.669 115.700 -0.113 0.000 2.368 78 S HA 0.095 4.565 4.470 -0.000 0.000 0.224 78 S C 2.246 176.766 174.600 -0.134 0.000 1.029 78 S CA 0.920 59.058 58.200 -0.104 0.000 0.988 78 S CB -0.391 62.734 63.200 -0.124 0.000 0.838 78 S HN 0.639 nan 8.310 nan 0.000 0.462 79 A N 1.842 124.581 122.820 -0.135 0.000 1.908 79 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 79 A C 2.365 179.847 177.584 -0.170 0.000 1.181 79 A CA 1.867 53.892 52.037 -0.020 0.000 0.627 79 A CB -1.203 17.837 19.000 0.067 0.000 0.818 79 A HN 0.518 nan 8.150 nan 0.000 0.445 80 A N -0.206 122.402 122.820 -0.353 0.000 1.883 80 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 80 A C 2.198 179.468 177.584 -0.524 0.000 1.186 80 A CA 2.358 54.106 52.037 -0.481 0.000 0.624 80 A CB -0.478 17.914 19.000 -1.013 0.000 0.822 80 A HN 0.485 nan 8.150 nan 0.000 0.444 81 R N 0.558 120.849 120.500 -0.349 0.000 2.096 81 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 81 R C 1.938 178.251 176.300 0.022 0.000 1.127 81 R CA 2.010 58.039 56.100 -0.119 0.000 0.968 81 R CB -0.979 29.360 30.300 0.065 0.000 0.861 81 R HN 0.749 nan 8.270 nan 0.000 0.440 82 N N -0.292 118.399 118.700 -0.016 0.000 2.142 82 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 82 N C 1.667 177.207 175.510 0.048 0.000 1.023 82 N CA 1.443 54.523 53.050 0.050 0.000 0.852 82 N CB -0.020 38.506 38.487 0.064 0.000 0.998 82 N HN 0.253 nan 8.380 nan 0.000 0.424 83 I N 1.012 121.516 120.570 -0.110 0.000 2.286 83 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 83 I C 2.659 178.676 176.117 -0.166 0.000 1.115 83 I CA 0.947 62.067 61.300 -0.301 0.000 1.392 83 I CB -0.390 37.094 38.000 -0.860 0.000 1.065 83 I HN 0.362 nan 8.210 nan 0.000 0.418 84 Q N 0.474 120.255 119.800 -0.030 0.000 2.124 84 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 84 Q C 2.057 178.103 176.000 0.077 0.000 0.977 84 Q CA 1.813 57.684 55.803 0.112 0.000 0.850 84 Q CB -0.003 28.845 28.738 0.184 0.000 0.901 84 Q HN 0.566 nan 8.270 nan 0.000 0.429 85 H N -0.290 118.825 119.070 0.075 0.000 2.403 85 H HA 0.012 4.568 4.556 -0.000 0.000 0.298 85 H C 1.893 177.287 175.328 0.111 0.000 1.059 85 H CA 1.270 57.380 56.048 0.104 0.000 1.363 85 H CB 0.091 29.897 29.762 0.074 0.000 1.410 85 H HN 0.174 nan 8.280 nan 0.000 0.528 86 L N -0.208 121.120 121.223 0.175 0.000 1.989 86 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 86 L C 2.074 179.062 176.870 0.195 0.000 1.071 86 L CA 1.215 56.149 54.840 0.156 0.000 0.749 86 L CB -0.471 41.638 42.059 0.083 0.000 0.890 86 L HN 0.271 nan 8.230 nan 0.000 0.431 87 L N -1.698 119.613 121.223 0.147 0.000 1.976 87 L HA -0.290 4.050 4.340 -0.000 0.000 0.209 87 L C 2.549 179.471 176.870 0.086 0.000 1.071 87 L CA 1.547 56.491 54.840 0.173 0.000 0.746 87 L CB -0.758 41.371 42.059 0.116 0.000 0.890 87 L HN 0.168 nan 8.230 nan 0.000 0.432 88 Y N 0.943 121.228 120.300 -0.025 0.000 2.483 88 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 88 Y C 2.242 178.087 175.900 -0.092 0.000 1.143 88 Y CA 1.052 59.097 58.100 -0.091 0.000 1.289 88 Y CB -0.352 38.030 38.460 -0.130 0.000 0.983 88 Y HN 0.134 nan 8.280 nan 0.000 0.556 89 G N -0.383 108.456 108.800 0.065 0.000 2.470 89 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 89 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 89 G C 1.213 176.075 174.900 -0.063 0.000 1.121 89 G CA 0.516 45.645 45.100 0.048 0.000 0.766 89 G HN 0.331 nan 8.290 nan 0.000 0.553 90 K N -0.140 120.155 120.400 -0.175 0.000 2.861 90 K HA 0.213 4.533 4.320 -0.000 0.000 0.210 90 K C 1.573 177.988 176.600 -0.309 0.000 1.112 90 K CA -0.523 55.621 56.287 -0.239 0.000 1.076 90 K CB 0.763 32.983 32.500 -0.467 0.000 0.853 90 K HN 0.028 nan 8.250 nan 0.000 0.463 91 R N 0.315 120.486 120.500 -0.548 0.000 2.200 91 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 91 R C 0.375 176.197 176.300 -0.797 0.000 1.127 91 R CA 1.686 57.236 56.100 -0.916 0.000 0.989 91 R CB -0.098 29.187 30.300 -1.691 0.000 0.869 91 R HN 0.122 nan 8.270 nan 0.000 0.459 92 F N -1.359 118.541 119.950 -0.082 0.000 2.647 92 F HA 0.346 4.873 4.527 -0.000 0.000 0.300 92 F C -0.227 175.668 175.800 0.158 0.000 1.106 92 F CA -0.399 57.610 58.000 0.015 0.000 1.313 92 F CB 0.552 39.551 39.000 -0.001 0.000 1.007 92 F HN -0.092 nan 8.300 nan 0.000 0.536 93 F N 1.265 121.246 119.950 0.051 0.000 2.934 93 F HA 0.349 4.876 4.527 -0.000 0.000 0.427 93 F C -3.098 172.713 175.800 0.018 0.000 1.181 93 F CA -3.024 55.024 58.000 0.081 0.000 1.156 93 F CB -0.254 38.769 39.000 0.040 0.000 2.593 93 F HN -0.191 nan 8.300 nan 0.000 0.538 94 P HA 0.003 nan 4.420 nan 0.000 0.269 94 P C -0.904 176.427 177.300 0.052 0.000 1.211 94 P CA 0.642 63.734 63.100 -0.012 0.000 0.781 94 P CB 0.393 32.125 31.700 0.053 0.000 0.877 95 Y N 0.203 120.552 120.300 0.082 0.000 2.404 95 Y HA 0.148 4.698 4.550 -0.000 0.000 0.344 95 Y C 0.605 176.624 175.900 0.198 0.000 0.995 95 Y CA -0.367 57.809 58.100 0.127 0.000 1.201 95 Y CB 0.216 38.682 38.460 0.009 0.000 1.151 95 Y HN 0.340 nan 8.280 nan 0.000 0.517 96 Y N 4.331 124.802 120.300 0.285 0.000 2.758 96 Y HA 0.245 4.795 4.550 -0.000 0.000 0.351 96 Y C 0.113 176.055 175.900 0.069 0.000 1.214 96 Y CA -0.639 57.506 58.100 0.074 0.000 1.983 96 Y CB -0.702 37.783 38.460 0.043 0.000 2.062 96 Y HN 0.308 nan 8.280 nan 0.000 0.416 97 V N -1.728 118.197 119.914 0.018 0.000 3.087 97 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 97 V C -0.898 175.080 176.094 -0.194 0.000 1.187 97 V CA -1.131 61.149 62.300 -0.033 0.000 0.999 97 V CB 2.498 34.338 31.823 0.028 0.000 1.049 97 V HN 0.227 nan 8.190 nan 0.000 0.431 98 H N 1.902 120.998 119.070 0.043 0.000 2.595 98 H HA 0.653 5.209 4.556 -0.000 0.000 0.313 98 H C -0.246 175.121 175.328 0.066 0.000 1.023 98 H CA 0.160 56.239 56.048 0.052 0.000 1.218 98 H CB 1.866 31.647 29.762 0.031 0.000 1.403 98 H HN 1.009 nan 8.280 nan 0.000 0.477 99 T N 3.500 118.171 114.554 0.195 0.000 2.895 99 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 99 T C -0.252 174.634 174.700 0.309 0.000 1.014 99 T CA -0.529 61.655 62.100 0.139 0.000 1.037 99 T CB 0.575 69.388 68.868 -0.093 0.000 1.006 99 T HN 0.349 nan 8.240 nan 0.000 0.468 100 I N 4.461 125.155 120.570 0.206 0.000 2.686 100 I HA 0.585 4.755 4.170 -0.000 0.000 0.295 100 I C -0.502 175.716 176.117 0.169 0.000 1.114 100 I CA -0.885 60.555 61.300 0.234 0.000 1.038 100 I CB 2.185 40.269 38.000 0.139 0.000 1.238 100 I HN 0.758 nan 8.210 nan 0.000 0.420 101 I N 2.088 122.790 120.570 0.219 0.000 2.730 101 I HA 1.031 5.201 4.170 -0.000 0.000 0.298 101 I C -0.877 175.331 176.117 0.153 0.000 1.089 101 I CA -0.695 60.682 61.300 0.128 0.000 1.041 101 I CB 2.238 40.268 38.000 0.050 0.000 1.235 101 I HN 0.579 nan 8.210 nan 0.000 0.423 102 A N 2.951 125.838 122.820 0.112 0.000 2.498 102 A HA 1.049 5.369 4.320 -0.000 0.000 0.298 102 A C -0.275 177.368 177.584 0.098 0.000 1.075 102 A CA -0.062 52.037 52.037 0.104 0.000 0.714 102 A CB 1.632 20.673 19.000 0.068 0.000 1.299 102 A HN 1.444 nan 8.150 nan 0.000 0.407 103 G N -0.743 108.110 108.800 0.089 0.000 2.435 103 G HA2 0.517 4.477 3.960 -0.000 0.000 0.228 103 G HA3 0.517 4.477 3.960 -0.000 0.000 0.228 103 G C -1.922 173.016 174.900 0.064 0.000 1.198 103 G CA -0.503 44.646 45.100 0.082 0.000 0.948 103 G HN 0.960 nan 8.290 nan 0.000 0.487 104 L N 1.567 122.830 121.223 0.067 0.000 2.381 104 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 104 L C -0.449 176.459 176.870 0.062 0.000 0.997 104 L CA -1.112 53.758 54.840 0.051 0.000 0.818 104 L CB 2.147 44.237 42.059 0.051 0.000 1.310 104 L HN 0.827 nan 8.230 nan 0.000 0.416 105 D N 0.201 120.633 120.400 0.054 0.000 2.398 105 D HA 0.007 4.647 4.640 -0.000 0.000 0.264 105 D C 0.209 176.540 176.300 0.051 0.000 1.263 105 D CA -0.436 53.604 54.000 0.066 0.000 1.037 105 D CB 0.498 41.333 40.800 0.058 0.000 1.101 105 D HN 0.475 nan 8.370 nan 0.000 0.551 106 E N -0.281 119.949 120.200 0.050 0.000 2.322 106 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 106 E C -0.685 175.936 176.600 0.034 0.000 1.198 106 E CA -0.142 56.284 56.400 0.043 0.000 1.132 106 E CB -0.307 29.421 29.700 0.046 0.000 1.213 106 E HN 0.150 nan 8.360 nan 0.000 0.450 107 K N -1.772 118.624 120.400 -0.006 0.000 6.995 107 K HA -0.096 4.224 4.320 -0.000 0.000 0.597 107 K C 0.086 176.648 176.600 -0.064 0.000 2.558 107 K CA 0.632 56.892 56.287 -0.046 0.000 2.005 107 K CB -1.277 31.182 32.500 -0.070 0.000 2.517 107 K HN 0.361 nan 8.250 nan 0.000 0.266 108 G N 0.320 109.041 108.800 -0.131 0.000 2.491 108 G HA2 0.458 4.418 3.960 -0.000 0.000 0.238 108 G HA3 0.458 4.418 3.960 -0.000 0.000 0.238 108 G C -0.408 174.406 174.900 -0.143 0.000 1.277 108 G CA 0.348 45.347 45.100 -0.168 0.000 0.851 108 G HN 0.900 nan 8.290 nan 0.000 0.573 109 A N 0.953 123.723 122.820 -0.085 0.000 2.459 109 A HA 0.671 4.991 4.320 -0.000 0.000 0.296 109 A C -0.993 176.578 177.584 -0.021 0.000 1.039 109 A CA -0.462 51.538 52.037 -0.061 0.000 0.698 109 A CB 2.011 21.041 19.000 0.050 0.000 1.261 109 A HN 1.115 nan 8.150 nan 0.000 0.405 110 V N 2.116 121.962 119.914 -0.114 0.000 2.656 110 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 110 V C -1.426 174.572 176.094 -0.161 0.000 1.051 110 V CA -0.434 61.836 62.300 -0.049 0.000 0.893 110 V CB 1.669 33.452 31.823 -0.067 0.000 0.999 110 V HN 0.821 nan 8.190 nan 0.000 0.426 111 Y N 2.026 122.303 120.300 -0.038 0.000 2.391 111 Y HA 0.638 5.188 4.550 -0.000 0.000 0.341 111 Y C 0.339 176.141 175.900 -0.163 0.000 0.965 111 Y CA -0.471 57.554 58.100 -0.126 0.000 1.067 111 Y CB 2.491 40.875 38.460 -0.127 0.000 1.199 111 Y HN 0.694 nan 8.280 nan 0.000 0.450 112 S N 2.410 118.012 115.700 -0.164 0.000 2.542 112 S HA 0.851 5.321 4.470 -0.000 0.000 0.293 112 S C -1.314 173.109 174.600 -0.295 0.000 1.089 112 S CA -0.666 57.488 58.200 -0.078 0.000 0.961 112 S CB 1.429 64.627 63.200 -0.002 0.000 1.062 112 S HN 0.333 nan 8.310 nan 0.000 0.483 113 F N 0.397 120.419 119.950 0.120 0.000 2.618 113 F HA 0.608 5.135 4.527 -0.000 0.000 0.332 113 F C 0.425 176.307 175.800 0.136 0.000 1.061 113 F CA -1.116 56.964 58.000 0.133 0.000 0.974 113 F CB 0.850 39.895 39.000 0.074 0.000 1.310 113 F HN 0.506 nan 8.300 nan 0.000 0.491 114 D N 0.693 121.285 120.400 0.320 0.000 2.312 114 D HA 0.340 4.980 4.640 -0.000 0.000 0.248 114 D C -1.815 174.559 176.300 0.124 0.000 1.086 114 D CA -2.005 52.117 54.000 0.202 0.000 0.948 114 D CB 1.516 42.409 40.800 0.155 0.000 1.162 114 D HN 0.092 nan 8.370 nan 0.000 0.446 115 P HA -0.078 nan 4.420 nan 0.000 0.225 115 P C 0.640 177.929 177.300 -0.019 0.000 1.148 115 P CA 0.807 63.838 63.100 -0.115 0.000 0.779 115 P CB 0.262 31.778 31.700 -0.307 0.000 0.780 116 V N -6.241 113.682 119.914 0.015 0.000 3.319 116 V HA 0.647 4.767 4.120 -0.000 0.000 0.317 116 V C 1.295 177.493 176.094 0.173 0.000 1.411 116 V CA 0.360 62.669 62.300 0.015 0.000 1.112 116 V CB -0.329 31.447 31.823 -0.078 0.000 1.031 116 V HN 0.248 nan 8.190 nan 0.000 0.448 117 G N -0.072 108.861 108.800 0.221 0.000 2.253 117 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.209 117 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.209 117 G C 0.396 175.511 174.900 0.360 0.000 0.997 117 G CA 0.137 45.426 45.100 0.314 0.000 0.640 117 G HN 0.798 nan 8.290 nan 0.000 0.496 118 S N 0.818 116.670 115.700 0.252 0.000 2.552 118 S HA 0.537 5.007 4.470 -0.000 0.000 0.289 118 S C -0.082 174.646 174.600 0.214 0.000 1.304 118 S CA 0.594 58.896 58.200 0.170 0.000 1.063 118 S CB -0.012 63.240 63.200 0.088 0.000 0.848 118 S HN 1.481 nan 8.310 nan 0.000 0.499 119 Y N 1.531 121.804 120.300 -0.045 0.000 2.562 119 Y HA 0.862 5.412 4.550 -0.000 0.000 0.345 119 Y C -0.843 174.959 175.900 -0.164 0.000 1.045 119 Y CA -1.174 56.788 58.100 -0.230 0.000 1.028 119 Y CB 1.269 39.436 38.460 -0.488 0.000 1.297 119 Y HN 0.477 nan 8.280 nan 0.000 0.463 120 E N 1.452 121.576 120.200 -0.127 0.000 2.366 120 E HA 0.413 4.763 4.350 -0.000 0.000 0.278 120 E C -1.692 174.795 176.600 -0.189 0.000 0.923 120 E CA -0.933 55.360 56.400 -0.178 0.000 0.761 120 E CB 2.117 31.719 29.700 -0.163 0.000 1.231 120 E HN 0.745 nan 8.360 nan 0.000 0.443 121 R N 1.910 122.223 120.500 -0.312 0.000 2.404 121 R HA 0.499 4.839 4.340 -0.000 0.000 0.291 121 R C -0.665 175.415 176.300 -0.367 0.000 1.025 121 R CA -0.064 55.648 56.100 -0.646 0.000 0.991 121 R CB 0.764 30.594 30.300 -0.783 0.000 1.053 121 R HN 0.601 nan 8.270 nan 0.000 0.479 122 E N 1.399 121.399 120.200 -0.334 0.000 2.429 122 E HA 0.058 4.408 4.350 -0.000 0.000 0.276 122 E C -0.503 175.996 176.600 -0.169 0.000 0.953 122 E CA -0.741 55.539 56.400 -0.201 0.000 0.787 122 E CB 1.873 31.484 29.700 -0.149 0.000 1.307 122 E HN 0.445 nan 8.360 nan 0.000 0.458 123 Q N -0.062 119.671 119.800 -0.110 0.000 2.123 123 Q HA 0.057 4.397 4.340 -0.000 0.000 0.199 123 Q C 0.073 176.037 176.000 -0.059 0.000 0.966 123 Q CA 0.997 56.759 55.803 -0.069 0.000 0.845 123 Q CB 0.114 28.857 28.738 0.008 0.000 0.907 123 Q HN 0.573 nan 8.270 nan 0.000 0.439 124 C N -1.817 117.444 119.300 -0.065 0.000 3.285 124 C HA 0.912 5.372 4.460 -0.000 0.000 0.325 124 C C -1.416 173.539 174.990 -0.058 0.000 1.304 124 C CA -1.299 57.685 59.018 -0.056 0.000 1.319 124 C CB 1.809 29.513 27.740 -0.060 0.000 1.640 124 C HN 0.347 nan 8.230 nan 0.000 0.477 125 R N 1.502 121.979 120.500 -0.038 0.000 2.633 125 R HA 0.706 5.046 4.340 -0.000 0.000 0.256 125 R C -1.219 175.070 176.300 -0.018 0.000 1.131 125 R CA 0.533 56.611 56.100 -0.037 0.000 0.994 125 R CB 1.010 31.288 30.300 -0.037 0.000 1.261 125 R HN 2.029 nan 8.270 nan 0.000 0.446 126 A N 1.928 124.725 122.820 -0.038 0.000 2.325 126 A HA 0.905 5.225 4.320 -0.000 0.000 0.333 126 A C -0.406 177.142 177.584 -0.059 0.000 1.155 126 A CA -0.207 51.804 52.037 -0.043 0.000 0.814 126 A CB 1.547 20.499 19.000 -0.079 0.000 1.206 126 A HN 0.941 nan 8.150 nan 0.000 0.482 127 G N -0.852 107.922 108.800 -0.044 0.000 2.696 127 G HA2 0.821 4.781 3.960 -0.000 0.000 0.295 127 G HA3 0.821 4.781 3.960 -0.000 0.000 0.295 127 G C -0.092 174.781 174.900 -0.045 0.000 1.398 127 G CA 0.125 45.187 45.100 -0.063 0.000 0.920 127 G HN 2.330 nan 8.290 nan 0.000 0.492 128 G N -0.774 107.990 108.800 -0.060 0.000 2.483 128 G HA2 0.376 4.336 3.960 -0.000 0.000 0.521 128 G HA3 0.376 4.336 3.960 -0.000 0.000 0.521 128 G C 1.216 176.063 174.900 -0.088 0.000 1.278 128 G CA 0.709 45.798 45.100 -0.017 0.000 0.965 128 G HN 2.040 nan 8.290 nan 0.000 0.504 129 A N -0.533 122.218 122.820 -0.116 0.000 1.896 129 A HA 0.196 4.516 4.320 -0.000 0.000 0.220 129 A C 2.564 179.930 177.584 -0.363 0.000 1.206 129 A CA 3.924 55.818 52.037 -0.239 0.000 0.647 129 A CB -0.869 17.903 19.000 -0.381 0.000 0.828 129 A HN 2.542 nan 8.150 nan 0.000 0.455 130 A N -1.312 121.257 122.820 -0.419 0.000 2.532 130 A HA 0.638 4.958 4.320 -0.000 0.000 0.273 130 A C 1.733 179.198 177.584 -0.198 0.000 1.342 130 A CA 0.954 52.805 52.037 -0.309 0.000 0.929 130 A CB -0.738 18.059 19.000 -0.339 0.000 1.051 130 A HN 0.978 nan 8.150 nan 0.000 0.521 131 A N 0.638 123.359 122.820 -0.165 0.000 1.902 131 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 131 A C 2.441 179.961 177.584 -0.106 0.000 1.181 131 A CA 2.052 54.005 52.037 -0.139 0.000 0.623 131 A CB -0.848 18.066 19.000 -0.144 0.000 0.818 131 A HN 1.093 nan 8.150 nan 0.000 0.443 132 S N -0.683 114.966 115.700 -0.085 0.000 2.442 132 S HA -0.074 4.396 4.470 -0.000 0.000 0.236 132 S C 1.526 176.097 174.600 -0.048 0.000 1.007 132 S CA 1.524 59.691 58.200 -0.056 0.000 0.965 132 S CB -0.380 62.799 63.200 -0.035 0.000 0.773 132 S HN 0.263 nan 8.310 nan 0.000 0.504 133 L N 0.693 121.878 121.223 -0.063 0.000 2.168 133 L HA 0.365 4.705 4.340 -0.000 0.000 0.203 133 L C 2.392 179.217 176.870 -0.075 0.000 1.078 133 L CA 1.052 55.852 54.840 -0.066 0.000 0.780 133 L CB -0.438 41.575 42.059 -0.076 0.000 0.939 133 L HN 0.295 nan 8.230 nan 0.000 0.451 134 I N -1.874 118.636 120.570 -0.101 0.000 2.333 134 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 134 I C 2.346 178.470 176.117 0.011 0.000 1.106 134 I CA 0.483 61.745 61.300 -0.064 0.000 1.411 134 I CB -0.255 37.650 38.000 -0.159 0.000 1.082 134 I HN 0.206 nan 8.210 nan 0.000 0.420 135 M N 0.775 120.355 119.600 -0.033 0.000 2.088 135 M HA -0.170 4.310 4.480 -0.000 0.000 0.256 135 M C -0.156 176.138 176.300 -0.011 0.000 1.071 135 M CA 2.459 57.740 55.300 -0.032 0.000 1.097 135 M CB -2.477 30.092 32.600 -0.053 0.000 1.315 135 M HN 0.024 nan 8.290 nan 0.000 0.406 136 P HA -0.196 nan 4.420 nan 0.000 0.216 136 P C 1.669 179.004 177.300 0.059 0.000 1.153 136 P CA 1.205 64.316 63.100 0.018 0.000 0.858 136 P CB -0.405 31.309 31.700 0.023 0.000 0.789 137 F N 0.092 119.993 119.950 -0.082 0.000 2.095 137 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 137 F C 1.873 177.612 175.800 -0.103 0.000 1.104 137 F CA 1.423 59.372 58.000 -0.085 0.000 1.232 137 F CB -1.150 37.798 39.000 -0.087 0.000 0.987 137 F HN -0.243 nan 8.300 nan 0.000 0.475 138 L N 0.553 121.696 121.223 -0.133 0.000 2.046 138 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 138 L C 2.154 178.863 176.870 -0.268 0.000 1.077 138 L CA 1.781 56.466 54.840 -0.258 0.000 0.747 138 L CB -1.289 40.695 42.059 -0.125 0.000 0.896 138 L HN 0.134 nan 8.230 nan 0.000 0.432 139 D N -1.308 118.986 120.400 -0.175 0.000 2.218 139 D HA -0.193 4.447 4.640 -0.000 0.000 0.204 139 D C 1.897 178.074 176.300 -0.206 0.000 0.976 139 D CA 0.923 54.826 54.000 -0.162 0.000 0.853 139 D CB -0.135 40.608 40.800 -0.095 0.000 0.939 139 D HN 0.505 nan 8.370 nan 0.000 0.481 140 N N -0.034 118.530 118.700 -0.228 0.000 2.220 140 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 140 N C 1.392 176.673 175.510 -0.382 0.000 1.023 140 N CA 0.492 53.407 53.050 -0.224 0.000 0.856 140 N CB 0.346 38.753 38.487 -0.134 0.000 0.997 140 N HN -0.010 nan 8.380 nan 0.000 0.429 141 Q N 0.160 119.622 119.800 -0.563 0.000 2.402 141 Q HA 0.093 4.433 4.340 -0.000 0.000 0.206 141 Q C 1.748 177.284 176.000 -0.774 0.000 0.919 141 Q CA 0.415 55.828 55.803 -0.650 0.000 0.923 141 Q CB 0.743 28.999 28.738 -0.803 0.000 1.048 141 Q HN 0.280 nan 8.270 nan 0.000 0.515 142 V N 0.846 120.341 119.914 -0.699 0.000 3.379 142 V HA 0.081 4.201 4.120 -0.000 0.000 0.249 142 V C 0.968 176.616 176.094 -0.743 0.000 1.184 142 V CA 0.726 62.636 62.300 -0.649 0.000 1.106 142 V CB 0.173 31.778 31.823 -0.364 0.000 0.826 142 V HN 0.304 nan 8.190 nan 0.000 0.465 143 N N -0.962 117.355 118.700 -0.638 0.000 2.194 143 N HA 0.198 4.938 4.740 -0.000 0.000 0.231 143 N C 0.670 176.050 175.510 -0.217 0.000 1.247 143 N CA 0.136 52.966 53.050 -0.367 0.000 0.884 143 N CB 1.253 39.640 38.487 -0.167 0.000 1.146 143 N HN 0.306 nan 8.380 nan 0.000 0.516 144 F N 0.272 120.144 119.950 -0.131 0.000 2.454 144 F HA -0.392 4.135 4.527 -0.000 0.000 0.636 144 F C 0.556 176.310 175.800 -0.077 0.000 0.602 144 F CA 1.610 59.548 58.000 -0.105 0.000 1.049 144 F CB -1.221 37.721 39.000 -0.096 0.000 1.471 144 F HN 0.118 nan 8.300 nan 0.000 0.254 145 Y N 0.840 121.206 120.300 0.110 0.000 2.420 145 Y HA 0.616 5.166 4.550 -0.000 0.000 0.334 145 Y C 0.083 176.061 175.900 0.130 0.000 1.094 145 Y CA -1.247 56.927 58.100 0.123 0.000 1.126 145 Y CB 0.971 39.479 38.460 0.080 0.000 1.217 145 Y HN 0.048 nan 8.280 nan 0.000 0.462 146 L N 3.899 125.125 121.223 0.004 0.000 2.417 146 L HA 0.339 4.679 4.340 -0.000 0.000 0.268 146 L C 0.491 177.601 176.870 0.399 0.000 1.158 146 L CA -0.518 54.425 54.840 0.173 0.000 0.819 146 L CB 0.719 42.807 42.059 0.047 0.000 1.112 146 L HN 0.686 nan 8.230 nan 0.000 0.458 147 S N 1.090 116.951 115.700 0.268 0.000 2.681 147 S HA 0.184 4.654 4.470 -0.000 0.000 0.270 147 S C 0.844 175.548 174.600 0.173 0.000 1.209 147 S CA -0.636 57.690 58.200 0.209 0.000 0.988 147 S CB 1.754 64.992 63.200 0.064 0.000 1.006 147 S HN 0.436 nan 8.310 nan 0.000 0.558 148 V N 1.064 120.781 119.914 -0.328 0.000 2.407 148 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 148 V C 2.282 178.329 176.094 -0.079 0.000 1.055 148 V CA 2.472 64.478 62.300 -0.490 0.000 1.049 148 V CB -1.193 30.059 31.823 -0.952 0.000 0.662 148 V HN 0.938 nan 8.190 nan 0.000 0.455 149 E N 0.072 120.230 120.200 -0.070 0.000 2.051 149 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 149 E C 2.150 178.766 176.600 0.027 0.000 0.991 149 E CA 1.615 58.007 56.400 -0.012 0.000 0.799 149 E CB -0.315 29.377 29.700 -0.014 0.000 0.748 149 E HN 0.672 nan 8.360 nan 0.000 0.449 150 E N 0.197 120.425 120.200 0.047 0.000 2.106 150 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 150 E C 1.862 178.502 176.600 0.067 0.000 0.984 150 E CA 0.766 57.198 56.400 0.053 0.000 0.806 150 E CB -0.070 29.665 29.700 0.058 0.000 0.750 150 E HN 0.098 nan 8.360 nan 0.000 0.458 151 V N 0.995 120.986 119.914 0.128 0.000 2.427 151 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 151 V C 2.292 178.455 176.094 0.114 0.000 1.051 151 V CA 1.353 63.742 62.300 0.148 0.000 1.048 151 V CB -0.426 31.576 31.823 0.298 0.000 0.666 151 V HN 0.352 nan 8.190 nan 0.000 0.456 152 I N -0.080 120.549 120.570 0.099 0.000 2.454 152 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 152 I C 2.401 178.516 176.117 -0.005 0.000 1.156 152 I CA 1.555 62.886 61.300 0.051 0.000 1.433 152 I CB -0.780 37.244 38.000 0.040 0.000 1.082 152 I HN 0.408 nan 8.210 nan 0.000 0.432 153 K N 0.871 121.277 120.400 0.010 0.000 2.001 153 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 153 K C 2.120 178.749 176.600 0.048 0.000 1.048 153 K CA 1.072 57.359 56.287 0.001 0.000 0.932 153 K CB -0.179 32.331 32.500 0.017 0.000 0.715 153 K HN 0.244 nan 8.250 nan 0.000 0.437 154 L N 0.942 122.210 121.223 0.074 0.000 2.265 154 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 154 L C 2.235 179.218 176.870 0.188 0.000 1.117 154 L CA 0.620 55.544 54.840 0.141 0.000 0.782 154 L CB -0.369 41.700 42.059 0.017 0.000 0.914 154 L HN 0.007 nan 8.230 nan 0.000 0.441 155 V N -0.450 119.546 119.914 0.136 0.000 2.407 155 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 155 V C 2.557 178.785 176.094 0.223 0.000 1.041 155 V CA 1.451 63.874 62.300 0.206 0.000 1.040 155 V CB -0.452 31.452 31.823 0.136 0.000 0.671 155 V HN 0.392 nan 8.190 nan 0.000 0.455 156 R N 0.039 120.557 120.500 0.030 0.000 2.066 156 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 156 R C 2.074 178.395 176.300 0.035 0.000 1.131 156 R CA 1.687 57.752 56.100 -0.058 0.000 0.955 156 R CB -0.439 29.704 30.300 -0.262 0.000 0.851 156 R HN 0.457 nan 8.270 nan 0.000 0.432 157 D N 0.154 120.580 120.400 0.043 0.000 2.144 157 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 157 D C 1.896 178.171 176.300 -0.042 0.000 0.984 157 D CA 1.145 55.152 54.000 0.011 0.000 0.834 157 D CB -0.141 40.696 40.800 0.063 0.000 0.955 157 D HN 0.005 nan 8.370 nan 0.000 0.465 158 S N -0.377 115.362 115.700 0.066 0.000 2.368 158 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 158 S C 1.676 176.166 174.600 -0.183 0.000 1.030 158 S CA 0.697 58.864 58.200 -0.055 0.000 0.999 158 S CB -0.199 63.034 63.200 0.055 0.000 0.844 158 S HN 0.214 nan 8.310 nan 0.000 0.459 159 F N 1.625 121.543 119.950 -0.053 0.000 2.335 159 F HA -0.016 4.511 4.527 -0.000 0.000 0.296 159 F C 2.816 178.580 175.800 -0.060 0.000 1.091 159 F CA 1.237 59.205 58.000 -0.052 0.000 1.399 159 F CB -0.876 38.099 39.000 -0.042 0.000 1.067 159 F HN 0.249 nan 8.300 nan 0.000 0.520 160 T N -3.849 110.751 114.554 0.076 0.000 2.904 160 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 160 T C 2.103 176.780 174.700 -0.037 0.000 1.059 160 T CA 1.391 63.501 62.100 0.016 0.000 1.137 160 T CB -0.559 68.302 68.868 -0.011 0.000 0.879 160 T HN 0.075 nan 8.240 nan 0.000 0.467 161 S N 1.653 117.293 115.700 -0.100 0.000 2.387 161 S HA 0.247 4.717 4.470 -0.000 0.000 0.226 161 S C 2.601 177.128 174.600 -0.122 0.000 1.026 161 S CA 0.746 58.857 58.200 -0.149 0.000 0.972 161 S CB -0.645 62.388 63.200 -0.278 0.000 0.814 161 S HN 0.733 nan 8.310 nan 0.000 0.477 162 A N 1.277 124.013 122.820 -0.140 0.000 1.930 162 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 162 A C 2.233 179.803 177.584 -0.023 0.000 1.175 162 A CA 1.801 53.766 52.037 -0.119 0.000 0.627 162 A CB -1.208 17.647 19.000 -0.243 0.000 0.815 162 A HN 0.451 nan 8.150 nan 0.000 0.443 163 T N 0.149 114.705 114.554 0.002 0.000 2.881 163 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 163 T C 1.711 176.431 174.700 0.034 0.000 1.068 163 T CA 1.403 63.531 62.100 0.047 0.000 1.131 163 T CB -0.164 68.741 68.868 0.062 0.000 0.871 163 T HN 0.463 nan 8.240 nan 0.000 0.479 164 E N 1.087 121.289 120.200 0.004 0.000 2.072 164 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 164 E C 2.211 178.811 176.600 0.000 0.000 0.985 164 E CA 0.866 57.264 56.400 -0.003 0.000 0.801 164 E CB 0.001 29.686 29.700 -0.026 0.000 0.750 164 E HN 0.287 nan 8.360 nan 0.000 0.452 165 R N -0.225 120.275 120.500 0.001 0.000 2.334 165 R HA 0.136 4.476 4.340 -0.000 0.000 0.212 165 R C 0.171 176.472 176.300 0.002 0.000 0.897 165 R CA 0.045 56.142 56.100 -0.005 0.000 1.056 165 R CB -0.072 30.218 30.300 -0.017 0.000 1.046 165 R HN 0.182 nan 8.270 nan 0.000 0.513 166 H N 0.669 119.722 119.070 -0.029 0.000 2.539 166 H HA 0.201 4.757 4.556 -0.000 0.000 0.332 166 H C 1.596 176.920 175.328 -0.007 0.000 1.031 166 H CA -0.331 55.702 56.048 -0.024 0.000 1.206 166 H CB 1.024 30.764 29.762 -0.037 0.000 1.446 166 H HN -0.029 nan 8.280 nan 0.000 0.496 167 I N 0.873 121.402 120.570 -0.069 0.000 2.756 167 I HA -0.137 4.032 4.170 -0.000 0.000 0.262 167 I C 0.807 176.999 176.117 0.126 0.000 1.225 167 I CA 1.099 62.416 61.300 0.028 0.000 1.472 167 I CB -0.006 37.977 38.000 -0.028 0.000 1.094 167 I HN 0.581 nan 8.210 nan 0.000 0.454 168 Q N 1.101 121.094 119.800 0.321 0.000 2.360 168 Q HA 0.268 4.608 4.340 -0.000 0.000 0.202 168 Q C 0.064 176.155 176.000 0.152 0.000 0.915 168 Q CA 0.045 55.986 55.803 0.230 0.000 0.943 168 Q CB 0.943 29.825 28.738 0.240 0.000 1.064 168 Q HN 0.393 nan 8.270 nan 0.000 0.511 169 V N 0.515 120.525 119.914 0.160 0.000 2.398 169 V HA 0.755 4.875 4.120 -0.000 0.000 0.286 169 V C 0.408 176.574 176.094 0.119 0.000 1.026 169 V CA -0.096 62.266 62.300 0.104 0.000 0.868 169 V CB 1.259 33.112 31.823 0.050 0.000 0.982 169 V HN 0.405 nan 8.190 nan 0.000 0.443 170 G N 2.575 111.451 108.800 0.128 0.000 2.336 170 G HA2 0.403 4.363 3.960 -0.000 0.000 0.286 170 G HA3 0.403 4.363 3.960 -0.000 0.000 0.286 170 G C -0.540 174.428 174.900 0.113 0.000 1.269 170 G CA 0.313 45.481 45.100 0.113 0.000 0.873 170 G HN 0.494 nan 8.290 nan 0.000 0.494 171 D N -1.189 119.273 120.400 0.103 0.000 4.137 171 D HA -0.182 4.458 4.640 -0.000 0.000 0.214 171 D C 0.862 177.248 176.300 0.145 0.000 1.236 171 D CA 3.331 57.407 54.000 0.127 0.000 2.360 171 D CB -1.338 39.551 40.800 0.149 0.000 1.205 171 D HN 1.811 nan 8.370 nan 0.000 0.406 172 G N -0.445 108.447 108.800 0.152 0.000 2.720 172 G HA2 0.526 4.486 3.960 -0.000 0.000 0.295 172 G HA3 0.526 4.486 3.960 -0.000 0.000 0.295 172 G C -2.044 172.859 174.900 0.006 0.000 1.437 172 G CA -0.439 44.729 45.100 0.113 0.000 0.886 172 G HN 0.215 nan 8.290 nan 0.000 0.509 173 L N 0.776 121.851 121.223 -0.247 0.000 2.353 173 L HA 0.659 4.999 4.340 -0.000 0.000 0.270 173 L C -0.217 176.617 176.870 -0.060 0.000 1.003 173 L CA -0.928 53.764 54.840 -0.247 0.000 0.862 173 L CB 1.379 43.247 42.059 -0.319 0.000 1.221 173 L HN 0.631 nan 8.230 nan 0.000 0.430 174 E N 4.864 125.110 120.200 0.077 0.000 2.146 174 E HA 0.560 4.910 4.350 -0.000 0.000 0.282 174 E C -1.192 175.428 176.600 0.033 0.000 0.989 174 E CA -0.341 56.180 56.400 0.201 0.000 0.799 174 E CB 0.862 30.688 29.700 0.210 0.000 1.088 174 E HN 0.657 nan 8.360 nan 0.000 0.397 175 I N 4.723 125.343 120.570 0.082 0.000 2.433 175 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 175 I C -1.035 175.127 176.117 0.075 0.000 1.001 175 I CA -1.113 60.223 61.300 0.059 0.000 1.119 175 I CB 1.313 39.372 38.000 0.098 0.000 1.289 175 I HN 0.392 nan 8.210 nan 0.000 0.438 176 L N 7.048 128.308 121.223 0.062 0.000 2.313 176 L HA 0.517 4.857 4.340 -0.000 0.000 0.283 176 L C -0.634 176.294 176.870 0.096 0.000 1.013 176 L CA -0.289 54.593 54.840 0.070 0.000 0.816 176 L CB 1.487 43.576 42.059 0.050 0.000 1.236 176 L HN 0.365 nan 8.230 nan 0.000 0.419 177 I N 4.272 124.907 120.570 0.107 0.000 2.362 177 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 177 I C -0.341 175.857 176.117 0.135 0.000 0.994 177 I CA -0.460 60.928 61.300 0.146 0.000 1.158 177 I CB 1.739 39.823 38.000 0.140 0.000 1.315 177 I HN 0.098 nan 8.210 nan 0.000 0.451 178 V N 5.847 125.855 119.914 0.156 0.000 2.370 178 V HA 0.670 4.790 4.120 -0.000 0.000 0.279 178 V C 0.334 176.524 176.094 0.160 0.000 1.029 178 V CA -0.306 62.072 62.300 0.130 0.000 0.870 178 V CB 1.332 33.218 31.823 0.105 0.000 0.984 178 V HN 0.927 nan 8.190 nan 0.000 0.451 179 T N 1.763 116.392 114.554 0.125 0.000 2.864 179 T HA 0.601 4.951 4.350 -0.000 0.000 0.289 179 T C -0.195 174.556 174.700 0.085 0.000 1.082 179 T CA -1.079 61.095 62.100 0.123 0.000 1.009 179 T CB 1.837 70.761 68.868 0.094 0.000 1.234 179 T HN 0.676 nan 8.240 nan 0.000 0.526 183 G N 0.367 109.194 108.800 0.045 0.000 2.306 183 G HA2 0.024 3.984 3.960 -0.000 0.000 0.262 183 G HA3 0.024 3.984 3.960 -0.000 0.000 0.262 183 G C -1.430 173.504 174.900 0.057 0.000 1.263 183 G CA -0.347 44.781 45.100 0.046 0.000 1.088 183 G HN 0.151 nan 8.290 nan 0.000 0.489 184 V N 1.055 121.002 119.914 0.054 0.000 2.459 184 V HA 0.804 4.924 4.120 -0.000 0.000 0.295 184 V C 0.527 176.653 176.094 0.054 0.000 1.029 184 V CA -0.468 61.869 62.300 0.062 0.000 0.874 184 V CB 1.549 33.411 31.823 0.066 0.000 0.985 184 V HN 0.931 nan 8.190 nan 0.000 0.438 185 R N 3.373 123.908 120.500 0.059 0.000 2.854 185 R HA 0.688 5.028 4.340 -0.000 0.000 0.271 185 R C -1.083 175.251 176.300 0.057 0.000 0.996 185 R CA -0.849 55.281 56.100 0.050 0.000 0.961 185 R CB 2.000 32.327 30.300 0.044 0.000 1.182 185 R HN 0.696 nan 8.270 nan 0.000 0.479 186 K N 1.643 122.072 120.400 0.048 0.000 2.316 186 K HA 0.355 4.675 4.320 -0.000 0.000 0.251 186 K C -1.143 175.490 176.600 0.056 0.000 0.934 186 K CA -0.743 55.578 56.287 0.057 0.000 0.802 186 K CB 2.348 34.877 32.500 0.048 0.000 1.171 186 K HN 0.498 nan 8.250 nan 0.000 0.426 187 E N 1.718 121.969 120.200 0.085 0.000 2.293 187 E HA 0.382 4.732 4.350 -0.000 0.000 0.270 187 E C -1.662 174.989 176.600 0.085 0.000 0.879 187 E CA -0.827 55.606 56.400 0.055 0.000 0.756 187 E CB 2.133 31.926 29.700 0.154 0.000 1.208 187 E HN 0.307 nan 8.360 nan 0.000 0.428 188 F N 2.568 122.327 119.950 -0.318 0.000 2.556 188 F HA 0.510 5.037 4.527 -0.000 0.000 0.314 188 F C -1.843 173.627 175.800 -0.549 0.000 1.106 188 F CA -0.535 57.312 58.000 -0.255 0.000 0.911 188 F CB 1.082 39.989 39.000 -0.156 0.000 1.190 188 F HN 0.373 nan 8.300 nan 0.000 0.448 189 Y N 2.850 122.602 120.300 -0.915 0.000 2.524 189 Y HA 0.425 4.975 4.550 -0.000 0.000 0.347 189 Y C -0.286 175.037 175.900 -0.962 0.000 1.005 189 Y CA -1.135 56.545 58.100 -0.701 0.000 1.025 189 Y CB 1.712 39.968 38.460 -0.340 0.000 1.275 189 Y HN 0.492 nan 8.280 nan 0.000 0.460 190 E N 2.530 122.483 120.200 -0.412 0.000 2.318 190 E HA 0.599 4.949 4.350 -0.000 0.000 0.265 190 E C -1.104 175.437 176.600 -0.099 0.000 1.069 190 E CA -0.599 55.651 56.400 -0.251 0.000 0.893 190 E CB 1.488 31.146 29.700 -0.069 0.000 1.076 190 E HN 0.447 nan 8.360 nan 0.000 0.414 191 L N 1.014 122.218 121.223 -0.031 0.000 2.350 191 L HA 0.399 4.739 4.340 -0.000 0.000 0.260 191 L C -0.208 176.685 176.870 0.039 0.000 1.015 191 L CA -1.151 53.699 54.840 0.015 0.000 0.821 191 L CB 1.786 43.873 42.059 0.046 0.000 1.370 191 L HN 0.304 nan 8.230 nan 0.000 0.416 192 K N 0.558 120.982 120.400 0.040 0.000 2.527 192 K HA 0.002 4.322 4.320 -0.000 0.000 0.278 192 K C 0.320 176.954 176.600 0.057 0.000 0.981 192 K CA 0.468 56.781 56.287 0.043 0.000 1.009 192 K CB 0.449 32.971 32.500 0.037 0.000 0.895 192 K HN 0.409 nan 8.250 nan 0.000 0.493 193 R N 1.552 122.086 120.500 0.056 0.000 2.388 193 R HA -0.006 4.334 4.340 -0.000 0.000 0.247 193 R C 0.104 176.441 176.300 0.061 0.000 0.931 193 R CA -0.067 56.073 56.100 0.065 0.000 1.082 193 R CB -0.058 30.281 30.300 0.066 0.000 1.135 193 R HN 0.691 nan 8.270 nan 0.000 0.525 194 D N 0.000 120.433 120.400 0.055 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.032 54.000 0.053 0.000 0.868 194 D CB 0.000 40.825 40.800 0.042 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683